# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
#TrackingRef 'web_deposit_cif_file_0_Pilet_1305298422.
#publication_GN46x_CuDy3_L.cif'

_audit_creation_date             10-10-10
_audit_creation_method           CRYSTALS_ver_14.11

_oxford_structure_analysis_title 'analytical in P 21'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#looking for refcif

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_contact_letter             
;
Please consider this CIF submission for
publication as a Short Format Paper in Acta
Crystallographica E.
;
_publ_contact_author_name        'Guillaume Pilet'
_publ_contact_author_address     
;
Chemical Crystallography Laboratory,
Department of Chemistry,
University of Nowhere,
Nowhere, NO1 4T, UK.
;

_publ_contact_author_phone       '+44 1865 000000'
_publ_contact_author_fax         '+44 1865 000000'
_publ_contact_author_email       guillaume.pilet@univ-lyon1.fr
_publ_requested_category         EO # choose from: FI FM FO CI CM CO AD
_publ_requested_coeditor_name    'Prof William Clegg'

_publ_section_title              
# Title of paper - generally just the systematic or trivial name
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
loop_
_publ_author_address
_publ_author_footnote
# Author 1
# Author 2
;
? # Address for author 1
;
;
? # Footnote for author 1
;
;
? # Address 2
;
;
? # Footnote 2
;

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;

_publ_section_related_literature 
# Not in version 2.3.1
###############################################################
# Essential references (e.g. to the origin of the material studied, related
# structural studies, and to information supporting the reported structure)
# should be cited in this section, with appropriate very brief explanatory
# text, for example `The synthesis of the complex is described by Jones
# (2001). The anhydrous complex has essentially the same coordination
# geometry (Smith, 2003).' In addition, all references included in the
# supplementary materials, but not elsewhere in the published article,
# should be given here. The simple text `For related literature, see:...'
# may be used, but further details should be provided in the Comment
# section, which forms part of the supplementary material.
###############################################################
;
?
;

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fig.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (Görbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

Görbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
Å)
and
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;
_publ_author_name                'Annie Powell'

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#

data_1
_database_code_depnum_ccdc_archive 'CCDC 825779'
#TrackingRef 'web_deposit_cif_file_0_Pilet_1305298422.
#publication_GN46x_CuDy3_L.cif'

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   11.2309(6)
_cell_length_b                   23.8183(12)
_cell_length_c                   20.3932(11)
_cell_angle_alpha                90.0
_cell_angle_beta                 102.308(5)
_cell_angle_gamma                90.0
_cell_volume                     5329.8(4)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Dy -0.1892 4.4098 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740
4.2973 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C69 H85 Cu2 Dy6 N11 O54
# Dc = 1.89 Fooo = 2940.00 Mu = 46.37 M = 3034.57
# Found Formula = C69 H93 Cu2 Dy6 N11 O54
# Dc = 1.90 FOOO = 2940.00 Mu = 46.37 M = 3042.64

_chemical_formula_sum            'C69 H93 Cu2 Dy6 N11 O54'
_chemical_formula_moiety         'C69 H93 Cu2 Dy6 N11 O54'
_chemical_compound_source        ?
_chemical_formula_weight         3042.64

_cell_measurement_reflns_used    22076
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30
_cell_measurement_temperature    110

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.197
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_max          0.329

_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             2940
_exptl_absorpt_coefficient_mu    4.637

# Sheldrick geometric approximatio 0.28 0.40
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_T_max  0.40
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      110
_diffrn_reflns_number            47854
_reflns_number_total             23862
_diffrn_reflns_av_R_equivalents  0.061
# Number of reflections without Friedels Law is 23862
# Number of reflections with Friedels Law is 13436
# Theoretical number of reflections is about 14929

_diffrn_reflns_theta_min         3.340
_diffrn_reflns_theta_max         29.642
_diffrn_measured_fraction_theta_max 0.872

_diffrn_reflns_theta_full        26.382
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -31
_reflns_limit_k_max              32
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.94
_refine_diff_density_max         2.41

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         18342
_refine_ls_number_restraints     40
_refine_ls_number_parameters     1238
_oxford_refine_ls_R_factor_ref   0.0624
_refine_ls_wR_factor_ref         0.0756
_refine_ls_goodness_of_fit_ref   1.0638
_refine_ls_shift/su_max          0.0077064
_refine_ls_shift/su_mean         0.0000767

# The values computed from all data
_oxford_reflns_number_all        23828
_refine_ls_R_factor_all          0.0811
_refine_ls_wR_factor_all         0.0944

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                20785
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_gt          0.0808

_refine_ls_abs_structure_Flack   -0.012(16)
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
29.5 -19.1 22.4
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Oxford Diffraction, (2002). CrysAlis RED.

Oxford Diffraction, (2002). Xcalibur User Manual.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Dy1 Dy -0.02048(5) -0.35990(5) 0.09494(3) 0.0274 1.0000 Uani . . . . . .
Dy2 Dy -0.12302(5) -0.41197(5) -0.07013(3) 0.0261 1.0000 Uani . . . . . .
Dy3 Dy -0.09497(5) -0.26715(5) -0.04146(3) 0.0236 1.0000 Uani . . . . . .
Dy11 Dy 0.06984(5) -0.55058(5) -0.44170(3) 0.0282 1.0000 Uani . . . . . .
Dy12 Dy -0.01755(6) -0.61175(5) -0.60222(3) 0.0273 1.0000 Uani . . . . . .
Dy13 Dy 0.06519(7) -0.69738(5) -0.45793(4) 0.0367 1.0000 Uani . . . . . .
Cu1 Cu -0.57329(14) -0.35652(9) 0.00220(9) 0.0343 1.0000 Uani . . . . . .
Cu11 Cu -0.47016(17) -0.57389(12) -0.50849(9) 0.0492 1.0000 Uani . . . . . .
C1 C -0.1722(14) -0.1262(7) -0.0108(8) 0.0405 1.0000 Uani . . . . . .
O2 O -0.0929(9) -0.1710(5) 0.0128(5) 0.0402 1.0000 Uani . . . . . .
C3 C -0.0280(14) -0.1667(6) 0.0813(8) 0.0356 1.0000 Uani . . . . . .
C4 C -0.0001(14) -0.1164(9) 0.1148(9) 0.0489 1.0000 Uani . . . . . .
C5 C 0.0601(16) -0.1200(9) 0.1827(10) 0.0539 1.0000 Uani . . . . . .
C6 C 0.0871(16) -0.1698(9) 0.2131(9) 0.0523 1.0000 Uani . . . . . .
C7 C 0.0548(12) -0.2212(6) 0.1795(7) 0.0304 1.0000 Uani . . . . . .
C8 C -0.0012(12) -0.2189(6) 0.1131(7) 0.0304 1.0000 Uani . . . . . .
O9 O -0.0336(8) -0.2650(4) 0.0748(5) 0.0304 1.0000 Uani . . . . . .
C10 C 0.0698(15) -0.2708(7) 0.2178(10) 0.0462 1.0000 Uani . . . . . .
O11 O 0.0433(10) -0.3177(6) 0.2026(5) 0.0467 1.0000 Uani . . . . . .
C21 C -0.151(2) -0.4687(9) -0.2325(11) 0.0695 1.0000 Uani . . . . . .
O22 O -0.1826(10) -0.4218(5) -0.1963(6) 0.0448 1.0000 Uani . . . . . .
C23 C -0.2178(12) -0.3728(6) -0.2340(7) 0.0303 1.0000 Uani . . . . . .
C24 C -0.2687(16) -0.3717(8) -0.3035(9) 0.0500 1.0000 Uani . . . . . .
C25 C -0.2939(14) -0.3178(8) -0.3351(8) 0.0445 1.0000 Uani . . . . . .
C26 C -0.2724(13) -0.2697(8) -0.2977(8) 0.0454 1.0000 Uani . . . . . .
C27 C -0.2256(12) -0.2730(7) -0.2288(8) 0.0394 1.0000 Uani . . . . . .
C28 C -0.1943(9) -0.3244(6) -0.1955(6) 0.0263 1.0000 Uani . . . . . .
O29 O -0.1574(8) -0.3288(4) -0.1283(5) 0.0304 1.0000 Uani . . . . . .
C30 C -0.1975(12) -0.2168(8) -0.1974(7) 0.0388 1.0000 Uani . . . . . .
O31 O -0.1554(10) -0.2102(4) -0.1357(5) 0.0383 1.0000 Uani . . . . . .
C41 C 0.195(2) -0.4545(12) 0.2040(11) 0.0765 1.0000 Uani . . . . . .
O42 O 0.0912(13) -0.4489(7) 0.1517(7) 0.0698 1.0000 Uani . . . . . .
C43 C 0.0274(15) -0.5018(8) 0.1248(9) 0.0485 1.0000 Uani . . . . . .
C44 C 0.050(3) -0.5547(9) 0.1585(13) 0.0806 1.0000 Uani . U . . . .
C45 C -0.021(3) -0.6026(9) 0.1253(15) 0.0828 1.0000 Uani . U . . . .
C46 C -0.097(2) -0.5964(9) 0.0677(18) 0.0866 1.0000 Uani . . . . . .
C47 C -0.1061(18) -0.5445(8) 0.0317(10) 0.0526 1.0000 Uani . . . . . .
C48 C -0.0435(12) -0.4980(6) 0.0664(8) 0.0315 1.0000 Uani . . . . . .
O49 O -0.0617(10) -0.4448(4) 0.0389(6) 0.0396 1.0000 Uani . . . . . .
C50 C -0.1848(18) -0.5428(9) -0.0332(13) 0.0637 1.0000 Uani . . . . . .
O51 O -0.1999(13) -0.5068(5) -0.0713(9) 0.0641 1.0000 Uani . . . . . .
N61 N -0.2200(9) -0.3803(5) 0.1664(5) 0.0306 1.0000 Uani . . . . . .
O62 O -0.1399(10) -0.4153(5) 0.1616(6) 0.0443 1.0000 Uani . . . . . .
O63 O -0.2136(10) -0.3330(5) 0.1386(6) 0.0405 1.0000 Uani . . . . . .
O64 O -0.3032(11) -0.3895(6) 0.1940(6) 0.0530 1.0000 Uani . . . . . .
N71 N 0.1051(11) -0.4532(5) -0.1101(7) 0.0376 1.0000 Uani . . . . . .
O72 O 0.0353(10) -0.4804(5) -0.0806(6) 0.0440 1.0000 Uani . . . . . .
O73 O 0.0738(10) -0.4048(5) -0.1275(7) 0.0463 1.0000 Uani . . . . . .
O74 O 0.2000(10) -0.4726(5) -0.1200(6) 0.0481 1.0000 Uani . . . . . .
N81 N 0.1463(10) -0.2425(5) -0.0690(6) 0.0301 1.0000 Uani . . . . . .
O82 O 0.1122(8) -0.2276(5) -0.0181(5) 0.0356 1.0000 Uani . . . . . .
O83 O 0.0625(11) -0.2659(6) -0.1112(5) 0.0532 1.0000 Uani . . . . . .
O84 O 0.2482(9) -0.2364(5) -0.0779(7) 0.0509 1.0000 Uani . . . . . .
N91 N -0.3722(12) -0.2439(5) -0.0137(8) 0.0425 1.0000 Uani . . . . . .
O92 O -0.3081(10) -0.2438(5) -0.0578(6) 0.0440 1.0000 Uani . . . . . .
O93 O -0.3242(11) -0.2433(5) 0.0446(6) 0.0498 1.0000 Uani . . . . . .
O94 O -0.4881(11) -0.2465(8) -0.0362(8) 0.0755 1.0000 Uani . . . . . .
O101 O -0.1765(6) -0.3461(4) 0.0033(4) 0.0221 1.0000 Uani . . . . . .
O102 O 0.0226(7) -0.3501(4) -0.0123(4) 0.0221 1.0000 Uani . . . . . .
O111 O -0.3358(8) -0.4125(5) -0.0986(6) 0.0399 1.0000 Uani . . . . . .
C112 C -0.4233(13) -0.3924(6) -0.0785(8) 0.0345 1.0000 Uani . . . . . .
O113 O -0.4182(8) -0.3737(5) -0.0200(5) 0.0383 1.0000 Uani . . . . . .
C114 C -0.5517(12) -0.3942(6) -0.1280(7) 0.0351 1.0000 Uani . . . . . .
C115 C -0.5399(15) -0.3736(7) -0.1937(8) 0.0448 1.0000 Uani . . . . . .
C116 C -0.5127(15) -0.3118(10) -0.1954(9) 0.0577 1.0000 Uani . . . . . .
C117 C -0.6526(17) -0.3910(10) -0.2478(11) 0.0648 1.0000 Uani . . . . . .
N118 N -0.6366(10) -0.3655(5) -0.0952(6) 0.0331 1.0000 Uani . . . . . .
O121 O -0.7297(9) -0.3440(5) 0.0249(5) 0.0394 1.0000 Uani . . . . . .
C122 C -0.7247(13) -0.3393(7) 0.0891(8) 0.0409 1.0000 Uani . . . . . .
O123 O -0.8113(9) -0.3443(6) 0.1163(5) 0.0541 1.0000 Uani . . . . . .
C124 C -0.6013(14) -0.3289(9) 0.1352(8) 0.0501 1.0000 Uani . . . . . .
C125 C -0.6097(16) -0.2753(16) 0.1766(11) 0.0927 1.0000 Uani . . . . . .
C126 C -0.636(3) -0.2233(14) 0.1283(14) 0.0961 1.0000 Uani . . . . . .
C127 C -0.4927(18) -0.2708(13) 0.2282(12) 0.0791 1.0000 Uani . U . . . .
N128 N -0.5069(11) -0.3222(8) 0.0933(7) 0.0551 1.0000 Uani . U . . . .
O131 O -0.5809(12) -0.4487(6) 0.0382(9) 0.0702 1.0000 Uani . . . . . .
C132 C -0.6802(19) -0.4807(9) 0.0497(10) 0.0606 1.0000 Uani . . . . . .
C201 C 0.163(2) -0.7855(11) -0.3203(11) 0.0705 1.0000 Uani . . . . . .
O202 O 0.1294(17) -0.7309(5) -0.3360(7) 0.0684 1.0000 Uani . . . . . .
C203 C 0.1695(15) -0.6919(8) -0.2856(7) 0.0429 1.0000 Uani . . . . . .
C204 C 0.2253(18) -0.7020(8) -0.2194(8) 0.0526 1.0000 Uani . . . . . .
C205 C 0.2584(18) -0.6569(9) -0.1766(8) 0.0575 1.0000 Uani . . . . . .
C206 C 0.2309(16) -0.6035(8) -0.1979(8) 0.0496 1.0000 Uani . . . . . .
C207 C 0.1803(14) -0.5926(7) -0.2656(8) 0.0388 1.0000 Uani . . . . . .
C208 C 0.1519(12) -0.6360(7) -0.3080(7) 0.0324 1.0000 Uani . . . . . .
O209 O 0.0982(10) -0.6311(6) -0.3746(5) 0.0475 1.0000 Uani . . . . . .
C210 C 0.1551(15) -0.5328(9) -0.2771(9) 0.0530 1.0000 Uani . . . . . .
O211 O 0.1111(11) -0.5131(6) -0.3323(6) 0.0521 1.0000 Uani . . . . . .
C221 C -0.191(2) -0.6699(9) -0.7544(9) 0.0674 1.0000 Uani . . . . . .
O222 O -0.1101(11) -0.6814(5) -0.6919(6) 0.0503 1.0000 Uani . . . . . .
C223 C -0.0710(14) -0.7376(7) -0.6830(8) 0.0414 1.0000 Uani . . . . . .
C224 C -0.0803(14) -0.7813(9) -0.7290(7) 0.0473 1.0000 Uani . . . . . .
C225 C -0.0435(17) -0.8355(9) -0.7115(11) 0.0618 1.0000 Uani . . . . . .
C226 C 0.0023(17) -0.8486(6) -0.6453(9) 0.0473 1.0000 Uani . . . . . .
C227 C 0.0150(13) -0.8048(6) -0.5957(8) 0.0354 1.0000 Uani . . . . . .
C228 C -0.0201(11) -0.7501(5) -0.6169(7) 0.0261 1.0000 Uani . . . . . .
O229 O -0.0014(11) -0.7059(5) -0.5715(6) 0.0441 1.0000 Uani . . . . . .
C230 C 0.0676(19) -0.8202(10) -0.5292(9) 0.0594 1.0000 Uani . . . . . .
O231 O 0.0785(17) -0.7942(6) -0.4789(8) 0.0739 1.0000 Uani . . . . . .
C241 C 0.232(2) -0.4230(9) -0.4251(10) 0.0649 1.0000 Uani . . . . . .
O242 O 0.1400(12) -0.4556(5) -0.4703(5) 0.0485 1.0000 Uani . . . . . .
C243 C 0.1124(13) -0.4358(6) -0.5361(7) 0.0344 1.0000 Uani . . . . . .
C244 C 0.1385(18) -0.3848(7) -0.5594(10) 0.0499 1.0000 Uani . . . . . .
C245 C 0.104(2) -0.3716(7) -0.6269(10) 0.0561 1.0000 Uani . . . . . .
C246 C 0.0368(18) -0.4066(7) -0.6701(9) 0.0521 1.0000 Uani . . . . . .
C247 C 0.0057(13) -0.4604(6) -0.6466(7) 0.0374 1.0000 Uani . . . . . .
C248 C 0.0375(15) -0.4768(6) -0.5764(8) 0.0367 1.0000 Uani . . . . . .
O249 O 0.0120(8) -0.5231(5) -0.5529(5) 0.0353 1.0000 Uani . . . . . .
C250 C -0.0553(14) -0.4991(7) -0.6994(8) 0.0410 1.0000 Uani . . . . . .
O251 O -0.0726(10) -0.5488(5) -0.6924(5) 0.0405 1.0000 Uani . . . . . .
N261 N -0.1629(13) -0.5045(6) -0.4146(7) 0.0444 1.0000 Uani . . . . . .
O262 O -0.1276(11) -0.5520(6) -0.3894(6) 0.0470 1.0000 Uani . . . . . .
O263 O -0.0955(11) -0.4796(5) -0.4473(6) 0.0468 1.0000 Uani . . . . . .
O264 O -0.2596(12) -0.4849(6) -0.4077(7) 0.0622 1.0000 Uani . . . . . .
N271 N 0.1970(11) -0.6036(5) -0.6672(5) 0.0314 1.0000 Uani . . . . . .
O272 O 0.1240(10) -0.6459(5) -0.6712(6) 0.0435 1.0000 Uani . . . . . .
O273 O 0.1831(10) -0.5649(4) -0.6288(5) 0.0410 1.0000 Uani . . . . . .
O274 O 0.2777(10) -0.6023(6) -0.6984(7) 0.0548 1.0000 Uani . . . . . .
N281 N -0.1672(12) -0.7170(5) -0.4198(6) 0.1000 1.0000 Uani D U . . . .
O282 O -0.1414(16) -0.7393(5) -0.4683(8) 0.1000 1.0000 Uani D U . . . .
O283 O -0.0917(16) -0.6923(5) -0.3817(8) 0.1000 1.0000 Uani D U . . . .
O284 O -0.2781(15) -0.7208(5) -0.4091(8) 0.1000 1.0000 Uani D U . . . .
O291 O 0.2791(14) -0.7156(7) -0.4456(10) 0.0775 1.0000 Uani . U . . . .
O301 O -0.0636(8) -0.6199(4) -0.4955(5) 0.0311 1.0000 Uani . U . . . .
O302 O 0.1416(7) -0.6201(4) -0.5082(4) 0.0266 1.0000 Uani . . . . . .
O311 O -0.2275(9) -0.5992(4) -0.6220(5) 0.0347 1.0000 Uani . . . . . .
C312 C -0.3152(13) -0.5842(6) -0.5956(7) 0.0344 1.0000 Uani . . . . . .
O313 O -0.3155(9) -0.5900(5) -0.5333(5) 0.0410 1.0000 Uani . . . . . .
C314 C -0.4264(11) -0.5587(7) -0.6390(7) 0.0387 1.0000 Uani . . . . . .
C315 C -0.3922(17) -0.5102(9) -0.6852(9) 0.0545 1.0000 Uani . . . . . .
C316 C -0.503(2) -0.4880(11) -0.7311(10) 0.0704 1.0000 Uani . . . . . .
C317 C -0.3229(15) -0.4656(8) -0.6428(12) 0.0580 1.0000 Uani . . . . . .
N318 N -0.5113(12) -0.5395(7) -0.5966(8) 0.0509 1.0000 Uani . . . . . .
O321 O -0.6184(10) -0.5499(8) -0.4813(6) 0.0698 1.0000 Uani . U . . . .
C322 C -0.6263(14) -0.5597(11) -0.4217(9) 0.0624 1.0000 Uani . U . . . .
O323 O -0.7177(10) -0.5513(6) -0.4012(6) 0.0538 1.0000 Uani . . . . . .
C324 C -0.5228(13) -0.5923(8) -0.3797(8) 0.0440 1.0000 Uani . . . . . .
C325 C -0.4918(18) -0.5668(11) -0.3070(9) 0.0637 1.0000 Uani . . . . . .
C326 C -0.4751(18) -0.5041(9) -0.3074(11) 0.0631 1.0000 Uani . . . . . .
C327 C -0.387(2) -0.5977(11) -0.2655(11) 0.0734 1.0000 Uani . . . . . .
N328 N -0.4204(13) -0.5942(10) -0.4113(8) 0.0743 1.0000 Uani . U . . . .
O331 O -0.5534(15) -0.6755(11) -0.5587(9) 0.1047 1.0000 Uani . U . . . .
H11 H -0.2139 -0.1341 -0.0563 0.0640 1.0000 Uiso R . . . . .
H13 H -0.2313 -0.1217 0.0169 0.0642 1.0000 Uiso R . . . . .
H12 H -0.1261 -0.0922 -0.0102 0.0639 1.0000 Uiso R . . . . .
H41 H -0.0207 -0.0815 0.0936 0.0599 1.0000 Uiso R . . . . .
H51 H 0.0830 -0.0874 0.2076 0.0660 1.0000 Uiso R . . . . .
H61 H 0.1280 -0.1702 0.2582 0.0631 1.0000 Uiso R . . . . .
H101 H 0.1099 -0.2658 0.2632 0.0563 1.0000 Uiso R . . . . .
H212 H -0.1028 -0.4949 -0.2021 0.1070 1.0000 Uiso R . . . . .
H211 H -0.2235 -0.4861 -0.2584 0.1070 1.0000 Uiso R . . . . .
H213 H -0.1015 -0.4546 -0.2641 0.1070 1.0000 Uiso R . . . . .
H241 H -0.2871 -0.4043 -0.3281 0.0601 1.0000 Uiso R . . . . .
H251 H -0.3249 -0.3151 -0.3811 0.0531 1.0000 Uiso R . . . . .
H261 H -0.2888 -0.2354 -0.3188 0.0561 1.0000 Uiso R . . . . .
H301 H -0.2133 -0.1848 -0.2251 0.0472 1.0000 Uiso R . . . . .
H413 H 0.2368 -0.4181 0.2134 0.1190 1.0000 Uiso R . . . . .
H411 H 0.1723 -0.4666 0.2449 0.1190 1.0000 Uiso R . . . . .
H412 H 0.2517 -0.4807 0.1926 0.1190 1.0000 Uiso R . . . . .
H451 H -0.0120 -0.6380 0.1459 0.1040 1.0000 Uiso R . . . . .
H461 H -0.1512 -0.6260 0.0472 0.0980 1.0000 Uiso R . . . . .
H1141 H -0.5781 -0.4338 -0.1331 0.0420 1.0000 Uiso R . . . . .
H1151 H -0.4691 -0.3926 -0.2049 0.0530 1.0000 Uiso R . . . . .
H1161 H -0.4861 -0.3024 -0.2361 0.0860 1.0000 Uiso R . . . . .
H1163 H -0.5866 -0.2901 -0.1947 0.0860 1.0000 Uiso R . . . . .
H1162 H -0.4505 -0.3012 -0.1573 0.0860 1.0000 Uiso R . . . . .
H1172 H -0.6383 -0.3834 -0.2922 0.0950 1.0000 Uiso R . . . . .
H1171 H -0.6687 -0.4303 -0.2441 0.0950 1.0000 Uiso R . . . . .
H1173 H -0.7223 -0.3697 -0.2420 0.0951 1.0000 Uiso R . . . . .
H1241 H -0.5790 -0.3613 0.1662 0.0620 1.0000 Uiso R . . . . .
H1251 H -0.6784 -0.2794 0.1992 0.1101 1.0000 Uiso R . . . . .
H1262 H -0.5949 -0.1894 0.1482 0.1391 1.0000 Uiso R . . . . .
H1261 H -0.7229 -0.2140 0.1157 0.1390 1.0000 Uiso R . . . . .
H1263 H -0.6093 -0.2294 0.0863 0.1390 1.0000 Uiso R . . . . .
H1272 H -0.4962 -0.2410 0.2600 0.1180 1.0000 Uiso R . . . . .
H1273 H -0.4786 -0.3062 0.2537 0.1179 1.0000 Uiso R . . . . .
H1271 H -0.4244 -0.2650 0.2077 0.1180 1.0000 Uiso R . . . . .
H2011 H 0.1265 -0.8104 -0.3563 0.1080 1.0000 Uiso R . . . . .
H2012 H 0.2519 -0.7890 -0.3140 0.1080 1.0000 Uiso R . . . . .
H2013 H 0.1397 -0.7966 -0.2797 0.1080 1.0000 Uiso R . . . . .
H2041 H 0.2402 -0.7392 -0.2038 0.0621 1.0000 Uiso R . . . . .
H2051 H 0.3014 -0.6635 -0.1327 0.0671 1.0000 Uiso R . . . . .
H2061 H 0.2452 -0.5737 -0.1671 0.0610 1.0000 Uiso R . . . . .
H2101 H 0.1728 -0.5082 -0.2401 0.0622 1.0000 Uiso R . . . . .
H2212 H -0.2267 -0.6327 -0.7528 0.1000 1.0000 Uiso R . . . . .
H2213 H -0.1455 -0.6701 -0.7895 0.1000 1.0000 Uiso R . . . . .
H2211 H -0.2541 -0.6970 -0.7638 0.1000 1.0000 Uiso R . . . . .
H2241 H -0.1127 -0.7730 -0.7744 0.0551 1.0000 Uiso R . . . . .
H2251 H -0.0496 -0.8627 -0.7456 0.0751 1.0000 Uiso R . . . . .
H2261 H 0.0258 -0.8857 -0.6329 0.0581 1.0000 Uiso R . . . . .
H2301 H 0.1002 -0.8574 -0.5233 0.0711 1.0000 Uiso R . . . . .
H2411 H 0.2472 -0.4391 -0.3813 0.0951 1.0000 Uiso R . . . . .
H2413 H 0.3054 -0.4210 -0.4413 0.0950 1.0000 Uiso R . . . . .
H2412 H 0.1993 -0.3854 -0.4231 0.0950 1.0000 Uiso R . . . . .
H2441 H 0.1789 -0.3579 -0.5291 0.0641 1.0000 Uiso R . . . . .
H2451 H 0.1305 -0.3378 -0.6431 0.0640 1.0000 Uiso R . . . . .
H2461 H 0.0084 -0.3966 -0.7157 0.0629 1.0000 Uiso R . . . . .
H2501 H -0.0845 -0.4838 -0.7418 0.0510 1.0000 Uiso R . . . . .
H3141 H -0.4686 -0.5885 -0.6689 0.0480 1.0000 Uiso R . . . . .
H3151 H -0.3383 -0.5269 -0.7130 0.0630 1.0000 Uiso R . . . . .
H3161 H -0.4829 -0.4727 -0.7713 0.1040 1.0000 Uiso R . . . . .
H3163 H -0.5601 -0.5197 -0.7448 0.1040 1.0000 Uiso R . . . . .
H3162 H -0.5424 -0.4606 -0.7093 0.1040 1.0000 Uiso R . . . . .
H3172 H -0.3035 -0.4355 -0.6706 0.0851 1.0000 Uiso R . . . . .
H3171 H -0.2478 -0.4796 -0.6154 0.0850 1.0000 Uiso R . . . . .
H3173 H -0.3714 -0.4500 -0.6134 0.0851 1.0000 Uiso R . . . . .
H3241 H -0.5519 -0.6315 -0.3765 0.0540 1.0000 Uiso R . . . . .
H3251 H -0.5610 -0.5740 -0.2850 0.0740 1.0000 Uiso R . . . . .
H3262 H -0.4434 -0.4910 -0.2620 0.0921 1.0000 Uiso R . . . . .
H3261 H -0.5521 -0.4859 -0.3248 0.0920 1.0000 Uiso R . . . . .
H3263 H -0.4181 -0.4947 -0.3348 0.0921 1.0000 Uiso R . . . . .
H3272 H -0.3820 -0.5912 -0.2182 0.1061 1.0000 Uiso R . . . . .
H3273 H -0.3930 -0.6372 -0.2739 0.1060 1.0000 Uiso R . . . . .
H3271 H -0.3119 -0.5841 -0.2764 0.1060 1.0000 Uiso R . . . . .
H501 H -0.2325 -0.5767 -0.0475 0.0768 1.0000 Uiso R . . . . .
H1321 H -0.6542 -0.5174 0.0647 0.0691 1.0000 Uiso R . . . . .
H1322 H -0.7403 -0.4835 0.0090 0.0691 1.0000 Uiso R . . . . .
H1323 H -0.7159 -0.4629 0.0828 0.0691 1.0000 Uiso R . . . . .
H1313 H -0.5008 -0.4608 0.0596 0.0846 1.0000 Uiso R . . . . .
H1021 H 0.1046 -0.3518 -0.0181 0.0269 1.0000 Uiso R . . . . .
H1011 H -0.2584 -0.3451 0.0094 0.0267 1.0000 Uiso R . . . . .
H3011 H -0.1462 -0.6202 -0.4908 0.0374 1.0000 Uiso R . . . . .
H3021 H 0.2241 -0.6196 -0.5131 0.0322 1.0000 Uiso R . . . . .
H3311 H -0.6147 -0.6994 -0.5845 0.1221 1.0000 Uiso R . . . . .
H3312 H -0.4854 -0.7004 -0.5385 0.1221 1.0000 Uiso R . . . . .
H2911 H 0.2961 -0.7189 -0.4905 0.0922 1.0000 Uiso R . . . . .
H441 H 0.1077 -0.5587 0.1997 0.0976 1.0000 Uiso R . . . . .
H3281 H -0.3874 -0.6318 -0.4073 0.0879 1.0000 Uiso . . . . . .
H3282 H -0.3589 -0.5693 -0.3891 0.0879 1.0000 Uiso . . . . . .
H3181 H -0.5928 -0.5492 -0.6178 0.0625 1.0000 Uiso . . . . . .
H3182 H -0.5062 -0.4995 -0.5919 0.0625 1.0000 Uiso . . . . . .
H1181 H -0.7106 -0.3865 -0.1022 0.0408 1.0000 Uiso . . . . . .
H1182 H -0.6531 -0.3294 -0.1150 0.0408 1.0000 Uiso . . . . . .
H1281 H -0.4331 -0.3403 0.1143 0.0673 1.0000 Uiso . . . . . .
H1282 H -0.4906 -0.2830 0.0884 0.0673 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.1784(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Dy1 . O123 1_655 2.326(10) yes
Dy1 . O9 . 2.296(10) yes
Dy1 . O11 . 2.381(12) yes
Dy1 . O42 . 2.606(13) yes
Dy1 . O49 . 2.321(11) yes
Dy1 . O62 . 2.483(10) yes
Dy1 . O63 . 2.594(10) yes
Dy1 . O101 . 2.297(8) yes
Dy1 . O102 . 2.351(8) yes
Dy2 . O22 . 2.527(12) yes
Dy2 . O29 . 2.300(10) yes
Dy2 . O49 . 2.319(11) yes
Dy2 . O51 . 2.416(12) yes
Dy2 . O72 . 2.455(11) yes
Dy2 . O73 . 2.718(11) yes
Dy2 . O101 . 2.335(8) yes
Dy2 . O102 . 2.327(9) yes
Dy2 . O111 . 2.335(9) yes
Dy3 . O2 . 2.542(12) yes
Dy3 . O9 . 2.324(9) yes
Dy3 . O29 . 2.293(10) yes
Dy3 . O31 . 2.332(10) yes
Dy3 . O82 . 2.461(9) yes
Dy3 . O83 . 2.495(12) yes
Dy3 . O92 . 2.410(11) yes
Dy3 . O101 . 2.359(9) yes
Dy3 . O102 . 2.379(8) yes
Dy11 . O323 1_655 2.353(11) yes
Dy11 . O209 . 2.338(12) yes
Dy11 . O211 . 2.355(11) yes
Dy11 . O242 . 2.505(12) yes
Dy11 . O249 . 2.316(9) yes
Dy11 . O262 . 2.659(11) yes
Dy11 . O263 . 2.496(11) yes
Dy11 . O301 . 2.341(10) yes
Dy11 . O302 . 2.387(10) yes
Dy12 . O222 . 2.524(12) yes
Dy12 . O229 . 2.325(12) yes
Dy12 . O249 . 2.332(12) yes
Dy12 . O251 . 2.351(11) yes
Dy12 . O272 . 2.473(10) yes
Dy12 . O273 . 2.671(11) yes
Dy12 . O301 . 2.349(9) yes
Dy12 . O302 . 2.334(8) yes
Dy12 . O311 . 2.325(10) yes
Dy13 . O202 . 2.565(13) yes
Dy13 . O209 . 2.291(13) yes
Dy13 . O229 . 2.287(11) yes
Dy13 . O231 . 2.357(16) yes
Dy13 . O282 . 2.493(18) yes
Dy13 . O283 . 2.589(19) yes
Dy13 . O291 . 2.401(15) yes
Dy13 . O301 . 2.368(10) yes
Dy13 . O302 . 2.356(9) yes
Cu1 . O113 . 1.934(9) yes
Cu1 . N118 . 1.974(12) yes
Cu1 . O121 . 1.932(10) yes
Cu1 . N128 . 2.022(15) yes
Cu1 . O131 . 2.322(14) yes
Cu11 . O313 . 1.948(11) yes
Cu11 . N318 . 1.939(14) yes
Cu11 . O321 . 1.948(13) yes
Cu11 . N328 . 2.000(17) yes
Cu11 . O331 . 2.71(2) yes
C1 . O2 . 1.408(18) yes
C1 . H11 . 0.965 no
C1 . H13 . 0.964 no
C1 . H12 . 0.959 no
O2 . C3 . 1.435(18) yes
C3 . C4 . 1.38(2) yes
C3 . C8 . 1.41(2) yes
C4 . C5 . 1.41(3) yes
C4 . H41 . 0.944 no
C5 . C6 . 1.34(3) yes
C5 . H51 . 0.934 no
C6 . C7 . 1.41(2) yes
C6 . H61 . 0.937 no
C7 . C8 . 1.367(18) yes
C7 . C10 . 1.41(2) yes
C8 . O9 . 1.352(17) yes
C10 . O11 . 1.18(2) yes
C10 . H101 . 0.947 no
C21 . O22 . 1.43(2) yes
C21 . H212 . 0.964 no
C21 . H211 . 0.961 no
C21 . H213 . 0.999 no
O22 . C23 . 1.407(18) yes
C23 . C24 . 1.41(2) yes
C23 . C28 . 1.39(2) yes
C24 . C25 . 1.44(3) yes
C24 . H241 . 0.924 no
C25 . C26 . 1.37(3) yes
C25 . H251 . 0.930 no
C26 . C27 . 1.39(2) yes
C26 . H261 . 0.923 no
C27 . C28 . 1.41(2) yes
C27 . C30 . 1.49(2) yes
C28 . O29 . 1.349(15) yes
C30 . O31 . 1.255(17) yes
C30 . H301 . 0.943 no
C41 . O42 . 1.41(2) yes
C41 . H413 . 0.986 no
C41 . H411 . 0.967 no
C41 . H412 . 0.955 no
O42 . C43 . 1.49(3) yes
C43 . C44 . 1.43(3) yes
C43 . C48 . 1.29(2) yes
C44 . C45 . 1.47(4) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.30(4) yes
C45 . H451 . 0.936 no
C46 . C47 . 1.43(3) yes
C46 . H461 . 0.968 no
C47 . C48 . 1.42(3) yes
C47 . C50 . 1.43(3) yes
C48 . O49 . 1.383(16) yes
C50 . O51 . 1.15(3) yes
C50 . H501 . 0.979 no
N61 . O62 . 1.246(15) yes
N61 . O63 . 1.269(16) yes
N61 . O64 . 1.210(15) yes
N71 . O72 . 1.262(17) yes
N71 . O73 . 1.236(17) yes
N71 . O74 . 1.218(16) yes
N81 . O82 . 1.233(15) yes
N81 . O83 . 1.261(16) yes
N81 . O84 . 1.205(14) yes
N91 . O92 . 1.266(18) yes
N91 . O93 . 1.197(18) yes
N91 . O94 . 1.286(19) yes
O101 . H1011 . 0.954 no
O102 . H1021 . 0.954 no
O111 . C112 . 1.238(18) yes
C112 . O113 . 1.264(18) yes
C112 . C114 . 1.574(19) yes
C114 . C115 . 1.46(2) yes
C114 . N118 . 1.448(18) yes
C114 . H1141 . 0.988 no
C115 . C116 . 1.51(3) yes
C115 . C117 . 1.55(2) yes
C115 . H1151 . 0.982 no
C116 . H1161 . 0.965 no
C116 . H1163 . 0.981 no
C116 . H1162 . 0.962 no
C117 . H1172 . 0.970 no
C117 . H1171 . 0.960 no
C117 . H1173 . 0.961 no
N118 . H1181 . 0.954 no
N118 . H1182 . 0.952 no
O121 . C122 . 1.304(18) yes
C122 . O123 . 1.224(18) yes
C122 . C124 . 1.52(2) yes
C124 . C125 . 1.54(3) yes
C124 . N128 . 1.51(2) yes
C124 . H1241 . 0.994 no
C125 . C126 . 1.57(5) yes
C125 . C127 . 1.50(3) yes
C125 . H1251 . 0.984 no
C126 . H1262 . 0.975 no
C126 . H1261 . 0.982 no
C126 . H1263 . 0.976 no
C127 . H1272 . 0.967 no
C127 . H1273 . 0.986 no
C127 . H1271 . 0.958 no
N128 . H1281 . 0.951 no
N128 . H1282 . 0.960 no
O131 . C132 . 1.41(2) yes
O131 . H1313 . 0.957 no
C132 . H1321 . 0.949 no
C132 . H1322 . 0.955 no
C132 . H1323 . 0.955 no
C201 . O202 . 1.37(3) yes
C201 . H2011 . 0.964 no
C201 . H2012 . 0.983 no
C201 . H2013 . 0.958 no
O202 . C203 . 1.39(2) yes
C203 . C204 . 1.38(2) yes
C203 . C208 . 1.41(2) yes
C204 . C205 . 1.38(3) yes
C204 . H2041 . 0.945 no
C205 . C206 . 1.36(3) yes
C205 . H2051 . 0.936 no
C206 . C207 . 1.40(2) yes
C206 . H2061 . 0.938 no
C207 . C208 . 1.34(2) yes
C207 . C210 . 1.46(3) yes
C208 . O209 . 1.368(17) yes
C210 . O211 . 1.22(2) yes
C210 . H2101 . 0.943 no
C221 . O222 . 1.42(2) yes
C221 . H2212 . 0.978 no
C221 . H2213 . 0.959 no
C221 . H2211 . 0.953 no
O222 . C223 . 1.41(2) yes
C223 . C224 . 1.39(2) yes
C223 . C228 . 1.38(2) yes
C224 . C225 . 1.38(3) yes
C224 . H2241 . 0.942 no
C225 . C226 . 1.37(3) yes
C225 . H2251 . 0.944 no
C226 . C227 . 1.44(2) yes
C226 . H2261 . 0.942 no
C227 . C228 . 1.40(2) yes
C227 . C230 . 1.41(2) yes
C228 . O229 . 1.387(16) yes
C230 . O231 . 1.18(2) yes
C230 . H2301 . 0.956 no
C241 . O242 . 1.45(2) yes
C241 . H2411 . 0.952 no
C241 . H2413 . 0.957 no
C241 . H2412 . 0.972 no
O242 . C243 . 1.394(19) yes
C243 . C244 . 1.36(2) yes
C243 . C248 . 1.430(19) yes
C244 . C245 . 1.38(3) yes
C244 . H2441 . 0.937 no
C245 . C246 . 1.32(3) yes
C245 . H2451 . 0.944 no
C246 . C247 . 1.44(2) yes
C246 . H2461 . 0.947 no
C247 . C248 . 1.45(2) yes
C247 . C250 . 1.47(2) yes
C248 . O249 . 1.260(17) yes
C250 . O251 . 1.21(2) yes
C250 . H2501 . 0.932 no
N261 . O262 . 1.27(2) yes
N261 . O263 . 1.258(18) yes
N261 . O264 . 1.218(18) yes
N271 . O272 . 1.291(16) yes
N271 . O273 . 1.241(15) yes
N271 . O274 . 1.213(16) yes
N281 . O282 . 1.212(16) yes
N281 . O283 . 1.179(15) yes
N281 . O284 . 1.312(16) yes
O291 . H2911 . 0.977 no
O301 . H3011 . 0.953 no
O302 . H3021 . 0.953 no
O311 . C312 . 1.269(17) yes
C312 . O313 . 1.279(17) yes
C312 . C314 . 1.50(2) yes
C314 . C315 . 1.59(2) yes
C314 . N318 . 1.49(2) yes
C314 . H3141 . 0.990 no
C315 . C316 . 1.48(2) yes
C315 . C317 . 1.48(3) yes
C315 . H3151 . 0.996 no
C316 . H3161 . 0.965 no
C316 . H3163 . 0.994 no
C316 . H3162 . 0.954 no
C317 . H3172 . 0.967 no
C317 . H3171 . 0.966 no
C317 . H3173 . 0.965 no
N318 . H3181 . 0.953 no
N318 . H3182 . 0.959 no
O321 . C322 . 1.26(2) yes
C322 . O323 . 1.21(2) yes
C322 . C324 . 1.50(2) yes
C324 . C325 . 1.57(2) yes
C324 . N328 . 1.43(2) yes
C324 . H3241 . 0.997 no
C325 . C326 . 1.51(3) yes
C325 . C327 . 1.49(3) yes
C325 . H3251 . 0.992 no
C326 . H3262 . 0.969 no
C326 . H3261 . 0.964 no
C326 . H3263 . 0.962 no
C327 . H3272 . 0.967 no
C327 . H3273 . 0.955 no
C327 . H3271 . 0.973 no
N328 . H3281 . 0.964 no
N328 . H3282 . 0.950 no
O331 . H3311 . 0.960 no
O331 . H3312 . 0.986 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag

O123 1_655 Dy1 . O9 . 84.3(4) yes
O123 1_655 Dy1 . O11 . 70.5(4) yes
O9 . Dy1 . O11 . 75.2(4) yes
O123 1_655 Dy1 . O42 . 71.1(5) yes
O9 . Dy1 . O42 . 152.5(5) yes
O11 . Dy1 . O42 . 85.0(5) yes
O123 1_655 Dy1 . O49 . 108.6(5) yes
O9 . Dy1 . O49 . 140.5(3) yes
O11 . Dy1 . O49 . 144.2(4) yes
O42 . Dy1 . O49 . 62.4(5) yes
O123 1_655 Dy1 . O62 . 128.6(4) yes
O9 . Dy1 . O62 . 126.8(3) yes
O11 . Dy1 . O62 . 79.1(4) yes
O42 . Dy1 . O62 . 65.8(4) yes
O49 . Dy1 . O62 . 74.4(4) yes
O123 1_655 Dy1 . O63 . 141.3(4) yes
O9 . Dy1 . O63 . 78.0(3) yes
O11 . Dy1 . O63 . 71.9(4) yes
O42 . Dy1 . O63 . 114.0(4) yes
O49 . Dy1 . O63 . 106.9(4) yes
O123 1_655 Dy1 . O101 . 134.0(3) yes
O9 . Dy1 . O101 . 72.8(3) yes
O11 . Dy1 . O101 . 135.8(4) yes
O42 . Dy1 . O101 . 133.6(5) yes
O49 . Dy1 . O101 . 71.7(3) yes
O123 1_655 Dy1 . O102 . 76.0(3) yes
O9 . Dy1 . O102 . 75.7(3) yes
O11 . Dy1 . O102 . 137.3(4) yes
O42 . Dy1 . O102 . 108.6(4) yes
O49 . Dy1 . O102 . 71.8(3) yes
O62 . Dy1 . O63 . 49.8(3) yes
O62 . Dy1 . O101 . 96.5(3) yes
O63 . Dy1 . O101 . 72.2(3) yes
O62 . Dy1 . O102 . 143.6(4) yes
O63 . Dy1 . O102 . 130.4(3) yes
O101 . Dy1 . O102 . 60.1(3) yes
O22 . Dy2 . O29 . 64.9(3) yes
O22 . Dy2 . O49 . 154.8(4) yes
O29 . Dy2 . O49 . 140.2(4) yes
O22 . Dy2 . O51 . 83.5(5) yes
O29 . Dy2 . O51 . 141.3(5) yes
O49 . Dy2 . O51 . 74.1(5) yes
O22 . Dy2 . O72 . 83.7(4) yes
O29 . Dy2 . O72 . 124.9(3) yes
O49 . Dy2 . O72 . 77.7(4) yes
O51 . Dy2 . O72 . 69.1(4) yes
O22 . Dy2 . O73 . 68.3(4) yes
O29 . Dy2 . O73 . 77.6(3) yes
O49 . Dy2 . O73 . 109.4(4) yes
O51 . Dy2 . O73 . 112.1(4) yes
O72 . Dy2 . O73 . 48.2(3) yes
O22 . Dy2 . O101 . 131.8(3) yes
O29 . Dy2 . O101 . 73.4(3) yes
O49 . Dy2 . O101 . 71.1(3) yes
O51 . Dy2 . O101 . 119.6(4) yes
O72 . Dy2 . O101 . 142.4(3) yes
O22 . Dy2 . O102 . 125.4(3) yes
O29 . Dy2 . O102 . 74.8(3) yes
O49 . Dy2 . O102 . 72.3(3) yes
O51 . Dy2 . O102 . 143.9(5) yes
O72 . Dy2 . O102 . 91.2(3) yes
O22 . Dy2 . O111 . 73.2(4) yes
O29 . Dy2 . O111 . 80.0(4) yes
O49 . Dy2 . O111 . 108.4(4) yes
O51 . Dy2 . O111 . 69.4(5) yes
O72 . Dy2 . O111 . 134.2(4) yes
O73 . Dy2 . O101 . 125.3(3) yes
O73 . Dy2 . O102 . 68.3(3) yes
O101 . Dy2 . O102 . 59.9(3) yes
O73 . Dy2 . O111 . 140.9(4) yes
O101 . Dy2 . O111 . 76.9(3) yes
O102 . Dy2 . O111 . 134.4(3) yes
O2 . Dy3 . O9 . 64.1(3) yes
O2 . Dy3 . O29 . 152.4(3) yes
O9 . Dy3 . O29 . 141.0(3) yes
O2 . Dy3 . O31 . 79.0(4) yes
O9 . Dy3 . O31 . 143.0(4) yes
O29 . Dy3 . O31 . 75.4(3) yes
O2 . Dy3 . O82 . 69.5(3) yes
O9 . Dy3 . O82 . 74.4(3) yes
O29 . Dy3 . O82 . 121.0(3) yes
O31 . Dy3 . O82 . 91.9(3) yes
O2 . Dy3 . O83 . 107.2(4) yes
O9 . Dy3 . O83 . 119.3(4) yes
O29 . Dy3 . O83 . 72.8(4) yes
O31 . Dy3 . O83 . 68.9(4) yes
O82 . Dy3 . O83 . 49.4(4) yes
O2 . Dy3 . O92 . 76.7(4) yes
O9 . Dy3 . O92 . 101.9(4) yes
O29 . Dy3 . O92 . 84.8(4) yes
O31 . Dy3 . O92 . 69.3(4) yes
O82 . Dy3 . O92 . 144.0(4) yes
O2 . Dy3 . O101 . 121.2(3) yes
O9 . Dy3 . O101 . 71.2(3) yes
O29 . Dy3 . O101 . 73.1(3) yes
O31 . Dy3 . O101 . 135.6(3) yes
O82 . Dy3 . O101 . 131.3(3) yes
O2 . Dy3 . O102 . 133.3(3) yes
O9 . Dy3 . O102 . 74.7(3) yes
O29 . Dy3 . O102 . 73.9(3) yes
O31 . Dy3 . O102 . 137.5(3) yes
O82 . Dy3 . O102 . 79.5(3) yes
O83 . Dy3 . O92 . 136.2(4) yes
O83 . Dy3 . O101 . 127.7(4) yes
O92 . Dy3 . O101 . 77.3(3) yes
O83 . Dy3 . O102 . 74.3(4) yes
O92 . Dy3 . O102 . 135.0(3) yes
O101 . Dy3 . O102 . 58.8(3) yes
O323 1_655 Dy11 . O209 . 77.7(4) yes
O323 1_655 Dy11 . O211 . 71.9(4) yes
O209 . Dy11 . O211 . 77.4(5) yes
O323 1_655 Dy11 . O242 . 75.0(5) yes
O209 . Dy11 . O242 . 150.1(4) yes
O211 . Dy11 . O242 . 82.6(4) yes
O323 1_655 Dy11 . O249 . 113.4(4) yes
O209 . Dy11 . O249 . 141.2(4) yes
O211 . Dy11 . O249 . 141.1(5) yes
O242 . Dy11 . O249 . 63.5(4) yes
O323 1_655 Dy11 . O262 . 136.8(4) yes
O209 . Dy11 . O262 . 77.0(4) yes
O211 . Dy11 . O262 . 68.7(4) yes
O242 . Dy11 . O262 . 115.8(4) yes
O249 . Dy11 . O262 . 108.2(3) yes
O323 1_655 Dy11 . O263 . 135.2(5) yes
O209 . Dy11 . O263 . 126.1(4) yes
O211 . Dy11 . O263 . 77.3(4) yes
O242 . Dy11 . O263 . 69.3(4) yes
O249 . Dy11 . O263 . 73.3(4) yes
O323 1_655 Dy11 . O301 . 131.3(4) yes
O209 . Dy11 . O301 . 71.9(4) yes
O211 . Dy11 . O301 . 133.5(4) yes
O242 . Dy11 . O301 . 136.9(3) yes
O249 . Dy11 . O301 . 73.9(3) yes
O323 1_655 Dy11 . O302 . 75.8(4) yes
O209 . Dy11 . O302 . 75.1(4) yes
O211 . Dy11 . O302 . 141.2(4) yes
O242 . Dy11 . O302 . 109.4(3) yes
O249 . Dy11 . O302 . 72.4(4) yes
O262 . Dy11 . O263 . 49.5(4) yes
O262 . Dy11 . O301 . 71.0(4) yes
O263 . Dy11 . O301 . 93.5(4) yes
O262 . Dy11 . O302 . 129.1(3) yes
O263 . Dy11 . O302 . 141.4(3) yes
O301 . Dy11 . O302 . 60.2(3) yes
O222 . Dy12 . O229 . 63.7(4) yes
O222 . Dy12 . O249 . 155.1(4) yes
O229 . Dy12 . O249 . 139.6(4) yes
O222 . Dy12 . O251 . 81.6(4) yes
O229 . Dy12 . O251 . 144.9(4) yes
O249 . Dy12 . O251 . 75.5(4) yes
O222 . Dy12 . O272 . 65.6(4) yes
O229 . Dy12 . O272 . 79.2(4) yes
O249 . Dy12 . O272 . 119.6(3) yes
O251 . Dy12 . O272 . 81.9(4) yes
O222 . Dy12 . O273 . 111.3(4) yes
O229 . Dy12 . O273 . 115.9(4) yes
O249 . Dy12 . O273 . 70.2(3) yes
O251 . Dy12 . O273 . 70.6(4) yes
O272 . Dy12 . O273 . 49.5(3) yes
O222 . Dy12 . O301 . 118.6(4) yes
O229 . Dy12 . O301 . 72.0(4) yes
O249 . Dy12 . O301 . 73.4(3) yes
O251 . Dy12 . O301 . 134.7(4) yes
O272 . Dy12 . O301 . 142.6(4) yes
O222 . Dy12 . O302 . 131.6(4) yes
O229 . Dy12 . O302 . 72.2(4) yes
O249 . Dy12 . O302 . 73.1(3) yes
O251 . Dy12 . O302 . 136.4(3) yes
O272 . Dy12 . O302 . 88.1(4) yes
O222 . Dy12 . O311 . 73.3(4) yes
O229 . Dy12 . O311 . 100.9(4) yes
O249 . Dy12 . O311 . 90.2(3) yes
O251 . Dy12 . O311 . 72.2(4) yes
O272 . Dy12 . O311 . 134.0(4) yes
O273 . Dy12 . O301 . 125.7(3) yes
O273 . Dy12 . O302 . 70.8(3) yes
O301 . Dy12 . O302 . 60.9(3) yes
O273 . Dy12 . O311 . 141.2(3) yes
O301 . Dy12 . O311 . 75.9(3) yes
O302 . Dy12 . O311 . 136.4(3) yes
O202 . Dy13 . O209 . 61.8(4) yes
O202 . Dy13 . O229 . 156.7(4) yes
O209 . Dy13 . O229 . 141.2(4) yes
O202 . Dy13 . O231 . 81.7(5) yes
O209 . Dy13 . O231 . 143.4(5) yes
O229 . Dy13 . O231 . 75.5(5) yes
O202 . Dy13 . O282 . 91.3(5) yes
O209 . Dy13 . O282 . 109.8(5) yes
O229 . Dy13 . O282 . 77.3(5) yes
O231 . Dy13 . O282 . 71.8(5) yes
O202 . Dy13 . O283 . 61.3(5) yes
O209 . Dy13 . O283 . 63.0(5) yes
O229 . Dy13 . O283 . 119.7(5) yes
O231 . Dy13 . O283 . 103.5(5) yes
O282 . Dy13 . O283 . 47.9(5) yes
O202 . Dy13 . O291 . 76.9(6) yes
O209 . Dy13 . O291 . 92.7(5) yes
O229 . Dy13 . O291 . 101.2(5) yes
O231 . Dy13 . O291 . 75.0(6) yes
O282 . Dy13 . O291 . 146.0(5) yes
O202 . Dy13 . O301 . 125.6(4) yes
O209 . Dy13 . O301 . 72.2(4) yes
O229 . Dy13 . O301 . 72.3(4) yes
O231 . Dy13 . O301 . 139.6(5) yes
O282 . Dy13 . O301 . 77.9(3) yes
O202 . Dy13 . O302 . 127.7(4) yes
O209 . Dy13 . O302 . 76.6(4) yes
O229 . Dy13 . O302 . 72.5(4) yes
O231 . Dy13 . O302 . 130.0(5) yes
O282 . Dy13 . O302 . 134.0(3) yes
O283 . Dy13 . O291 . 137.7(6) yes
O283 . Dy13 . O301 . 73.2(3) yes
O291 . Dy13 . O301 . 134.7(4) yes
O283 . Dy13 . O302 . 125.6(4) yes
O291 . Dy13 . O302 . 74.8(5) yes
O301 . Dy13 . O302 . 60.3(3) yes
O113 . Cu1 . N118 . 83.7(4) yes
O113 . Cu1 . O121 . 176.6(5) yes
N118 . Cu1 . O121 . 96.1(5) yes
O113 . Cu1 . N128 . 97.3(4) yes
N118 . Cu1 . N128 . 162.2(7) yes
O121 . Cu1 . N128 . 83.9(5) yes
O113 . Cu1 . O131 . 88.3(5) yes
N118 . Cu1 . O131 . 100.7(6) yes
O121 . Cu1 . O131 . 88.5(5) yes
N128 . Cu1 . O131 . 97.1(7) yes
O313 . Cu11 . N318 . 83.8(5) yes
O313 . Cu11 . O321 . 174.0(7) yes
N318 . Cu11 . O321 . 95.2(6) yes
O313 . Cu11 . N328 . 97.7(5) yes
N318 . Cu11 . N328 . 169.0(9) yes
O321 . Cu11 . N328 . 82.2(6) yes
O313 . Cu11 . O331 . 88.9(6) yes
N318 . Cu11 . O331 . 91.8(7) yes
O321 . Cu11 . O331 . 97.0(7) yes
N328 . Cu11 . O331 . 99.1(8) yes
Dy3 . O2 . C1 . 126.0(9) yes
Dy3 . O2 . C3 . 116.4(8) yes
C1 . O2 . C3 . 115.5(12) yes
O2 . C3 . C4 . 123.9(14) yes
O2 . C3 . C8 . 113.6(12) yes
C4 . C3 . C8 . 122.4(15) yes
C3 . C4 . C5 . 116.3(18) yes
C3 . C4 . H41 . 122.1 no
C5 . C4 . H41 . 121.6 no
C4 . C5 . C6 . 121.4(17) yes
C4 . C5 . H51 . 120.1 no
C6 . C5 . H51 . 118.5 no
C5 . C6 . C7 . 122.2(15) yes
C5 . C6 . H61 . 118.4 no
C7 . C6 . H61 . 119.4 no
C6 . C7 . C8 . 117.6(14) yes
C6 . C7 . C10 . 118.1(15) yes
C8 . C7 . C10 . 123.9(14) yes
C3 . C8 . C7 . 120.0(13) yes
C3 . C8 . O9 . 116.6(12) yes
C7 . C8 . O9 . 123.4(13) yes
C8 . O9 . Dy3 . 126.3(9) yes
C8 . O9 . Dy1 . 134.2(8) yes
Dy3 . O9 . Dy1 . 98.9(4) yes
C7 . C10 . O11 . 131.0(18) yes
C7 . C10 . H101 . 114.3 no
O11 . C10 . H101 . 114.7 no
Dy1 . O11 . C10 . 130.7(12) yes
O22 . C21 . H212 . 110.1 no
O22 . C21 . H211 . 110.6 no
H212 . C21 . H211 . 111.7 no
O22 . C21 . H213 . 107.8 no
H212 . C21 . H213 . 108.4 no
H211 . C21 . H213 . 108.3 no
Dy2 . O22 . C21 . 124.0(11) yes
Dy2 . O22 . C23 . 117.6(8) yes
C21 . O22 . C23 . 116.0(14) yes
O22 . C23 . C24 . 124.8(14) yes
O22 . C23 . C28 . 112.4(12) yes
C24 . C23 . C28 . 122.8(14) yes
C23 . C24 . C25 . 117.7(15) yes
C23 . C24 . H241 . 121.8 no
C25 . C24 . H241 . 120.5 no
C24 . C25 . C26 . 120.2(15) yes
C24 . C25 . H251 . 120.5 no
C26 . C25 . H251 . 119.4 no
C25 . C26 . C27 . 120.0(16) yes
C25 . C26 . H261 . 119.0 no
C27 . C26 . H261 . 121.0 no
C26 . C27 . C28 . 122.4(15) yes
C26 . C27 . C30 . 112.6(13) yes
C28 . C27 . C30 . 124.5(13) yes
C27 . C28 . C23 . 116.9(13) yes
C27 . C28 . O29 . 123.2(13) yes
C23 . C28 . O29 . 119.4(14) yes
C28 . O29 . Dy2 . 124.9(9) yes
C28 . O29 . Dy3 . 135.5(9) yes
Dy2 . O29 . Dy3 . 99.4(3) yes
C27 . C30 . O31 . 122.9(14) yes
C27 . C30 . H301 . 118.3 no
O31 . C30 . H301 . 118.7 no
Dy3 . O31 . C30 . 137.2(11) yes
O42 . C41 . H413 . 110.3 no
O42 . C41 . H411 . 110.8 no
H413 . C41 . H411 . 107.2 no
O42 . C41 . H412 . 111.3 no
H413 . C41 . H412 . 107.8 no
H411 . C41 . H412 . 109.2 no
Dy1 . O42 . C41 . 131.0(16) yes
Dy1 . O42 . C43 . 112.0(9) yes
C41 . O42 . C43 . 116.9(17) yes
O42 . C43 . C44 . 122.9(19) yes
O42 . C43 . C48 . 115.7(15) yes
C44 . C43 . C48 . 121(2) yes
C43 . C44 . C45 . 116(2) yes
C43 . C44 . H441 . 122.1 no
C45 . C44 . H441 . 121.9 no
C44 . C45 . C46 . 120.7(20) yes
C44 . C45 . H451 . 119.7 no
C46 . C45 . H451 . 119.5 no
C45 . C46 . C47 . 122(2) yes
C45 . C46 . H461 . 122.5 no
C47 . C46 . H461 . 115.9 no
C46 . C47 . C48 . 116.3(20) yes
C46 . C47 . C50 . 118(2) yes
C48 . C47 . C50 . 125.8(17) yes
C47 . C48 . C43 . 123.4(15) yes
C47 . C48 . O49 . 119.8(15) yes
C43 . C48 . O49 . 116.7(16) yes
C48 . O49 . Dy1 . 127.0(10) yes
C48 . O49 . Dy2 . 133.3(10) yes
Dy1 . O49 . Dy2 . 99.5(4) yes
C47 . C50 . O51 . 128(2) yes
C47 . C50 . H501 . 116.5 no
O51 . C50 . H501 . 115.0 no
Dy2 . O51 . C50 . 133.8(17) yes
O62 . N61 . O63 . 116.7(10) yes
O62 . N61 . O64 . 123.8(13) yes
O63 . N61 . O64 . 119.5(12) yes
Dy1 . O62 . N61 . 99.8(8) yes
Dy1 . O63 . N61 . 93.7(7) yes
O72 . N71 . O73 . 116.6(12) yes
O72 . N71 . O74 . 122.6(14) yes
O73 . N71 . O74 . 120.8(14) yes
Dy2 . O72 . N71 . 103.6(9) yes
Dy2 . O73 . N71 . 91.4(8) yes
O82 . N81 . O83 . 112.5(10) yes
O82 . N81 . O84 . 124.6(13) yes
O83 . N81 . O84 . 123.0(13) yes
Dy3 . O82 . N81 . 100.2(8) yes
Dy3 . O83 . N81 . 97.6(8) yes
O92 . N91 . O93 . 120.1(13) yes
O92 . N91 . O94 . 115.6(14) yes
O93 . N91 . O94 . 124.3(15) yes
Dy3 . O92 . N91 . 126.9(9) yes
Dy3 . O101 . Dy2 . 96.5(3) yes
Dy3 . O101 . Dy1 . 97.9(3) yes
Dy2 . O101 . Dy1 . 99.8(3) yes
Dy3 . O101 . H1011 . 119.6 no
Dy2 . O101 . H1011 . 119.2 no
Dy1 . O101 . H1011 . 119.2 no
Dy3 . O102 . Dy1 . 95.8(3) yes
Dy3 . O102 . Dy2 . 96.1(3) yes
Dy1 . O102 . Dy2 . 98.4(3) yes
Dy3 . O102 . H1021 . 120.3 no
Dy1 . O102 . H1021 . 120.3 no
Dy2 . O102 . H1021 . 120.3 no
Dy2 . O111 . C112 . 139.3(9) yes
O111 . C112 . O113 . 124.7(13) yes
O111 . C112 . C114 . 117.4(12) yes
O113 . C112 . C114 . 117.7(12) yes
C112 . O113 . Cu1 . 115.7(9) yes
C112 . C114 . C115 . 109.2(12) yes
C112 . C114 . N118 . 107.1(11) yes
C115 . C114 . N118 . 117.5(14) yes
C112 . C114 . H1141 . 107.9 no
C115 . C114 . H1141 . 108.0 no
N118 . C114 . H1141 . 106.7 no
C114 . C115 . C116 . 114.2(13) yes
C114 . C115 . C117 . 110.1(15) yes
C116 . C115 . C117 . 112.5(16) yes
C114 . C115 . H1151 . 107.1 no
C116 . C115 . H1151 . 105.5 no
C117 . C115 . H1151 . 106.9 no
C115 . C116 . H1161 . 110.4 no
C115 . C116 . H1163 . 109.8 no
H1161 . C116 . H1163 . 108.0 no
C115 . C116 . H1162 . 110.6 no
H1161 . C116 . H1162 . 109.3 no
H1163 . C116 . H1162 . 108.7 no
C115 . C117 . H1172 . 110.0 no
C115 . C117 . H1171 . 110.1 no
H1172 . C117 . H1171 . 109.0 no
C115 . C117 . H1173 . 109.6 no
H1172 . C117 . H1173 . 108.6 no
H1171 . C117 . H1173 . 109.5 no
C114 . N118 . Cu1 . 112.6(9) yes
C114 . N118 . H1181 . 108.8 no
Cu1 . N118 . H1181 . 108.8 no
C114 . N118 . H1182 . 108.6 no
Cu1 . N118 . H1182 . 108.9 no
H1181 . N118 . H1182 . 109.0 no
Cu1 . O121 . C122 . 114.1(9) yes
O121 . C122 . O123 . 125.4(14) yes
O121 . C122 . C124 . 118.3(12) yes
O123 . C122 . C124 . 116.2(14) yes
Dy1 1_455 O123 . C122 . 143.0(10) yes
C122 . C124 . C125 . 108.6(14) yes
C122 . C124 . N128 . 109.0(12) yes
C125 . C124 . N128 . 110.7(18) yes
C122 . C124 . H1241 . 109.9 no
C125 . C124 . H1241 . 109.3 no
N128 . C124 . H1241 . 109.3 no
C124 . C125 . C126 . 109.6(17) yes
C124 . C125 . C127 . 107(2) yes
C126 . C125 . C127 . 114(3) yes
C124 . C125 . H1251 . 108.6 no
C126 . C125 . H1251 . 108.1 no
C127 . C125 . H1251 . 109.6 no
C125 . C126 . H1262 . 112.6 no
C125 . C126 . H1261 . 112.6 no
H1262 . C126 . H1261 . 106.1 no
C125 . C126 . H1263 . 112.5 no
H1262 . C126 . H1263 . 106.4 no
H1261 . C126 . H1263 . 106.0 no
C125 . C127 . H1272 . 111.6 no
C125 . C127 . H1273 . 109.0 no
H1272 . C127 . H1273 . 107.4 no
C125 . C127 . H1271 . 111.5 no
H1272 . C127 . H1271 . 109.7 no
H1273 . C127 . H1271 . 107.4 no
C124 . N128 . Cu1 . 108.2(10) yes
C124 . N128 . H1281 . 110.4 no
Cu1 . N128 . H1281 . 110.2 no
C124 . N128 . H1282 . 109.7 no
Cu1 . N128 . H1282 . 109.8 no
H1281 . N128 . H1282 . 108.6 no
Cu1 . O131 . C132 . 130.4(12) yes
Cu1 . O131 . H1313 . 109.6 no
C132 . O131 . H1313 . 117.4 no
O131 . C132 . H1321 . 110.5 no
O131 . C132 . H1322 . 109.2 no
H1321 . C132 . H1322 . 109.1 no
O131 . C132 . H1323 . 110.1 no
H1321 . C132 . H1323 . 109.1 no
H1322 . C132 . H1323 . 108.7 no
O202 . C201 . H2011 . 110.7 no
O202 . C201 . H2012 . 109.3 no
H2011 . C201 . H2012 . 107.7 no
O202 . C201 . H2013 . 110.5 no
H2011 . C201 . H2013 . 109.8 no
H2012 . C201 . H2013 . 108.7 no
Dy13 . O202 . C201 . 121.8(13) yes
Dy13 . O202 . C203 . 119.3(10) yes
C201 . O202 . C203 . 115.7(16) yes
O202 . C203 . C204 . 127.9(17) yes
O202 . C203 . C208 . 113.1(13) yes
C204 . C203 . C208 . 119.0(16) yes
C203 . C204 . C205 . 119.0(17) yes
C203 . C204 . H2041 . 120.3 no
C205 . C204 . H2041 . 120.7 no
C204 . C205 . C206 . 120.9(14) yes
C204 . C205 . H2051 . 119.2 no
C206 . C205 . H2051 . 119.9 no
C205 . C206 . C207 . 120.4(16) yes
C205 . C206 . H2061 . 120.0 no
C207 . C206 . H2061 . 119.6 no
C206 . C207 . C208 . 118.8(15) yes
C206 . C207 . C210 . 111.3(15) yes
C208 . C207 . C210 . 129.6(15) yes
C203 . C208 . C207 . 121.5(13) yes
C203 . C208 . O209 . 113.8(13) yes
C207 . C208 . O209 . 124.6(14) yes
C208 . O209 . Dy11 . 128.8(10) yes
C208 . O209 . Dy13 . 130.2(10) yes
Dy11 . O209 . Dy13 . 98.7(4) yes
C207 . C210 . O211 . 123.2(17) yes
C207 . C210 . H2101 . 118.6 no
O211 . C210 . H2101 . 118.2 no
Dy11 . O211 . C210 . 133.4(13) yes
O222 . C221 . H2212 . 109.5 no
O222 . C221 . H2213 . 109.4 no
H2212 . C221 . H2213 . 108.6 no
O222 . C221 . H2211 . 110.7 no
H2212 . C221 . H2211 . 108.9 no
H2213 . C221 . H2211 . 109.8 no
Dy12 . O222 . C221 . 127.3(11) yes
Dy12 . O222 . C223 . 117.6(9) yes
C221 . O222 . C223 . 114.8(14) yes
O222 . C223 . C224 . 130.5(15) yes
O222 . C223 . C228 . 112.5(14) yes
C224 . C223 . C228 . 116.9(16) yes
C223 . C224 . C225 . 123.5(15) yes
C223 . C224 . H2241 . 117.6 no
C225 . C224 . H2241 . 118.9 no
C224 . C225 . C226 . 119.7(14) yes
C224 . C225 . H2251 . 118.8 no
C226 . C225 . H2251 . 121.5 no
C225 . C226 . C227 . 119.2(15) yes
C225 . C226 . H2261 . 120.0 no
C227 . C226 . H2261 . 120.8 no
C226 . C227 . C228 . 118.5(14) yes
C226 . C227 . C230 . 116.6(16) yes
C228 . C227 . C230 . 124.9(15) yes
C227 . C228 . C223 . 122.2(13) yes
C227 . C228 . O229 . 120.4(13) yes
C223 . C228 . O229 . 117.4(13) yes
C228 . O229 . Dy12 . 124.1(9) yes
C228 . O229 . Dy13 . 135.5(10) yes
Dy12 . O229 . Dy13 . 100.2(4) yes
C227 . C230 . O231 . 130(2) yes
C227 . C230 . H2301 . 115.7 no
O231 . C230 . H2301 . 114.1 no
Dy13 . O231 . C230 . 132.2(15) yes
O242 . C241 . H2411 . 110.1 no
O242 . C241 . H2413 . 110.8 no
H2411 . C241 . H2413 . 110.1 no
O242 . C241 . H2412 . 107.5 no
H2411 . C241 . H2412 . 109.1 no
H2413 . C241 . H2412 . 109.1 no
C241 . O242 . Dy11 . 123.4(11) yes
C241 . O242 . C243 . 114.4(13) yes
Dy11 . O242 . C243 . 120.9(8) yes
O242 . C243 . C244 . 128.3(14) yes
O242 . C243 . C248 . 107.7(13) yes
C244 . C243 . C248 . 123.7(15) yes
C243 . C244 . C245 . 121.0(16) yes
C243 . C244 . H2441 . 119.3 no
C245 . C244 . H2441 . 119.7 no
C244 . C245 . C246 . 121.2(15) yes
C244 . C245 . H2451 . 119.9 no
C246 . C245 . H2451 . 118.8 no
C245 . C246 . C247 . 118.9(15) yes
C245 . C246 . H2461 . 121.3 no
C247 . C246 . H2461 . 119.8 no
C246 . C247 . C248 . 122.8(14) yes
C246 . C247 . C250 . 115.0(14) yes
C248 . C247 . C250 . 122.1(14) yes
C247 . C248 . C243 . 112.0(12) yes
C247 . C248 . O249 . 125.6(14) yes
C243 . C248 . O249 . 122.2(15) yes
Dy12 . O249 . C248 . 130.6(9) yes
Dy12 . O249 . Dy11 . 98.7(4) yes
C248 . O249 . Dy11 . 125.5(10) yes
C247 . C250 . O251 . 125.9(14) yes
C247 . C250 . H2501 . 116.9 no
O251 . C250 . H2501 . 117.3 no
Dy12 . O251 . C250 . 133.9(10) yes
O262 . N261 . O263 . 117.6(13) yes
O262 . N261 . O264 . 120.2(15) yes
O263 . N261 . O264 . 122.1(16) yes
Dy11 . O262 . N261 . 92.3(8) yes
Dy11 . O263 . N261 . 100.5(10) yes
O272 . N271 . O273 . 117.1(11) yes
O272 . N271 . O274 . 121.5(12) yes
O273 . N271 . O274 . 121.4(13) yes
Dy12 . O272 . N271 . 100.6(8) yes
Dy12 . O273 . N271 . 92.5(8) yes
Dy13 . O282 . N281 . 97.8(8) yes
Dy13 . O283 . N281 . 93.9(8) yes
Dy13 . O291 . H2911 . 107.9 no
Dy13 . O301 . Dy12 . 97.2(4) yes
Dy13 . O301 . Dy11 . 96.4(3) yes
Dy12 . O301 . Dy11 . 97.5(3) yes
Dy13 . O301 . H3011 . 120.2 no
Dy12 . O301 . H3011 . 120.3 no
Dy11 . O301 . H3011 . 119.8 no
Dy11 . O302 . Dy13 . 95.5(3) yes
Dy11 . O302 . Dy12 . 96.6(3) yes
Dy13 . O302 . Dy12 . 97.9(3) yes
Dy11 . O302 . H3021 . 120.3 no
Dy13 . O302 . H3021 . 120.5 no
Dy12 . O302 . H3021 . 120.3 no
Dy12 . O311 . C312 . 144.4(9) yes
O311 . C312 . O313 . 123.9(13) yes
O311 . C312 . C314 . 119.3(12) yes
O313 . C312 . C314 . 116.8(13) yes
C312 . O313 . Cu11 . 115.4(9) yes
C312 . C314 . C315 . 111.7(11) yes
C312 . C314 . N318 . 109.8(12) yes
C315 . C314 . N318 . 112.8(14) yes
C312 . C314 . H3141 . 107.5 no
C315 . C314 . H3141 . 107.5 no
N318 . C314 . H3141 . 107.2 no
C314 . C315 . C316 . 111.1(15) yes
C314 . C315 . C317 . 109.8(15) yes
C316 . C315 . C317 . 112.1(18) yes
C314 . C315 . H3151 . 107.6 no
C316 . C315 . H3151 . 108.0 no
C317 . C315 . H3151 . 108.0 no
C315 . C316 . H3161 . 111.1 no
C315 . C316 . H3163 . 108.2 no
H3161 . C316 . H3163 . 107.4 no
C315 . C316 . H3162 . 111.2 no
H3161 . C316 . H3162 . 110.7 no
H3163 . C316 . H3162 . 108.0 no
C315 . C317 . H3172 . 110.2 no
C315 . C317 . H3171 . 112.0 no
H3172 . C317 . H3171 . 108.5 no
C315 . C317 . H3173 . 109.9 no
H3172 . C317 . H3173 . 108.0 no
H3171 . C317 . H3173 . 108.2 no
C314 . N318 . Cu11 . 110.7(10) yes
C314 . N318 . H3181 . 109.6 no
Cu11 . N318 . H3181 . 109.5 no
C314 . N318 . H3182 . 109.3 no
Cu11 . N318 . H3182 . 109.2 no
H3181 . N318 . H3182 . 108.5 no
Cu11 . O321 . C322 . 117.4(12) yes
O321 . C322 . O323 . 123.0(16) yes
O321 . C322 . C324 . 116.1(15) yes
O323 . C322 . C324 . 120.1(16) yes
Dy11 1_455 O323 . C322 . 138.9(11) yes
C322 . C324 . C325 . 109.1(15) yes
C322 . C324 . N328 . 111.0(15) yes
C325 . C324 . N328 . 113.5(14) yes
C322 . C324 . H3241 . 107.3 no
C325 . C324 . H3241 . 108.1 no
N328 . C324 . H3241 . 107.7 no
C324 . C325 . C326 . 112.4(17) yes
C324 . C325 . C327 . 109.5(17) yes
C326 . C325 . C327 . 114.2(19) yes
C324 . C325 . H3251 . 108.8 no
C326 . C325 . H3251 . 106.6 no
C327 . C325 . H3251 . 104.9 no
C325 . C326 . H3262 . 109.4 no
C325 . C326 . H3261 . 110.2 no
H3262 . C326 . H3261 . 109.0 no
C325 . C326 . H3263 . 109.4 no
H3262 . C326 . H3263 . 109.1 no
H3261 . C326 . H3263 . 109.7 no
C325 . C327 . H3272 . 111.0 no
C325 . C327 . H3273 . 111.6 no
H3272 . C327 . H3273 . 108.8 no
C325 . C327 . H3271 . 108.9 no
H3272 . C327 . H3271 . 107.9 no
H3273 . C327 . H3271 . 108.5 no
C324 . N328 . Cu11 . 110.8(10) yes
C324 . N328 . H3281 . 108.7 no
Cu11 . N328 . H3281 . 109.3 no
C324 . N328 . H3282 . 109.6 no
Cu11 . N328 . H3282 . 110.1 no
H3281 . N328 . H3282 . 108.2 no
Cu11 . O331 . H3311 . 152.4 no
Cu11 . O331 . H3312 . 101.8 no
H3311 . O331 . H3312 . 105.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C4 . H41 . O72 2_555 158.5 0.94360 2.42 3.32(3) yes
C24 . H241 . O264 . 157.9 0.92388 2.57 3.45(3) yes
C30 . H301 . O274 2_554 174.1 0.94336 2.52 3.46(3) yes
C45 . H451 . O31 2_545 124.9 0.93568 2.59 3.22(3) yes
C46 . H461 . O82 2_545 131.9 0.96802 2.55 3.28(3) yes
C201 . H2011 . O231 . 129.8 0.96377 2.47 3.18(3) yes
C205 . H2051 . O93 2_545 137.9 0.9359 2.59 3.34(3) yes
C210 . H2101 . O74 . 159.6 0.94342 2.55 3.45(3) yes
C224 . H2241 . O83 2_544 144.0 0.9418 2.520 3.33(3) yes
C246 . H2461 . O11 1_554 138.3 0.9467 2.598 3.36(3) yes
C250 . H2501 . O62 1_554 162.6 0.93200 2.531 3.43(3) yes
C326 . H3263 . O264 . 171.7 0.9621 2.56 3.52(3) yes
C132 . H1322 . O74 1_455 149. 0.9547 2.58 3.44(3) yes
O102 . H1021 . O121 1_655 145.2 0.9538 1.889 2.727(13) yes
O101 . H1011 . O113 . 145.5 0.9541 1.894 2.734(12) yes
O301 . H3011 . O313 . 142.4 0.9529 2.045 2.859(14) yes
O302 . H3021 . O321 1_655 130.9 0.9533 2.412 3.12(3) yes
N328 . H3281 . O284 . 169.6 0.96 2.455 3.41(3) yes
N328 . H3282 . O264 . 140.7 0.950 2.367 3.16(3) yes
N318 . H3181 . O273 1_455 157.7 0.953 2.507 3.41(3) yes
N318 . H3181 . O274 1_455 148.0 0.953 2.323 3.17(3) yes
N118 . H1181 . N71 1_455 172.2 0.954 2.588 3.54(3) yes
N118 . H1181 . O73 1_455 158.7 0.954 2.406 3.31(3) yes
N118 . H1181 . O74 1_455 146.7 0.954 2.279 3.12(3) yes
N128 . H1281 . N61 . 173.6 0.951 2.585 3.53(3) yes
N128 . H1281 . O63 . 144.5 0.951 2.416 3.24(3) yes
N128 . H1281 . O64 . 157.4 0.951 2.267 3.17(3) yes
N128 . H1282 . O93 . 126.6 0.960 2.429 3.10(3) yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 10/10/10 at 16:47:38
#
#LIST 12
BLOCK SCALE X'S, U'S
RIDE C ( 1,X'S) H ( 11,X'S) H ( 13,X'S) H ( 12,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 10,X'S) H ( 101,X'S)
RIDE C ( 21,X'S) H ( 212,X'S) H ( 211,X'S) H ( 213,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 41,X'S) H ( 413,X'S) H ( 411,X'S) H ( 412,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
RIDE C ( 46,X'S) H ( 461,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE O ( 101,X'S) H (1011,X'S)
RIDE O ( 102,X'S) H (1021,X'S)
RIDE C ( 114,X'S) H (1141,X'S)
RIDE C ( 115,X'S) H (1151,X'S)
RIDE C ( 116,X'S) H (1161,X'S) H (1163,X'S) H (1162,X'S)
RIDE C ( 117,X'S) H (1172,X'S) H (1171,X'S) H (1173,X'S)
RIDE C ( 124,X'S) H (1241,X'S)
RIDE C ( 125,X'S) H (1251,X'S)
RIDE C ( 126,X'S) H (1262,X'S) H (1261,X'S) H (1263,X'S)
RIDE C ( 127,X'S) H (1272,X'S) H (1273,X'S) H (1271,X'S)
RIDE O ( 131,X'S) H (1313,X'S)
RIDE C ( 132,X'S) H (1321,X'S) H (1322,X'S) H (1323,X'S)
RIDE C ( 201,X'S) H (2011,X'S) H (2012,X'S) H (2013,X'S)
RIDE C ( 204,X'S) H (2041,X'S)
RIDE C ( 205,X'S) H (2051,X'S)
RIDE C ( 206,X'S) H (2061,X'S)
RIDE C ( 210,X'S) H (2101,X'S)
RIDE C ( 221,X'S) H (2212,X'S) H (2213,X'S) H (2211,X'S)
RIDE C ( 224,X'S) H (2241,X'S)
RIDE C ( 225,X'S) H (2251,X'S)
RIDE C ( 226,X'S) H (2261,X'S)
RIDE C ( 230,X'S) H (2301,X'S)
RIDE C ( 241,X'S) H (2411,X'S) H (2413,X'S) H (2412,X'S)
RIDE C ( 244,X'S) H (2441,X'S)
RIDE C ( 245,X'S) H (2451,X'S)
RIDE C ( 246,X'S) H (2461,X'S)
RIDE C ( 250,X'S) H (2501,X'S)
RIDE O ( 291,X'S) H (2911,X'S)
RIDE O ( 301,X'S) H (3011,X'S)
RIDE O ( 302,X'S) H (3021,X'S)
RIDE C ( 314,X'S) H (3141,X'S)
RIDE C ( 315,X'S) H (3151,X'S)
RIDE C ( 316,X'S) H (3161,X'S) H (3163,X'S) H (3162,X'S)
RIDE C ( 317,X'S) H (3172,X'S) H (3171,X'S) H (3173,X'S)
RIDE C ( 324,X'S) H (3241,X'S)
RIDE C ( 325,X'S) H (3251,X'S)
RIDE C ( 326,X'S) H (3262,X'S) H (3261,X'S) H (3263,X'S)
RIDE C ( 327,X'S) H (3272,X'S) H (3273,X'S) H (3271,X'S)
RIDE O ( 331,X'S) H (3311,X'S) H (3312,X'S)
EQUIV C(7,U'S) UNTIL O(9)
FIX N(281,U'S) UNTIL O(284)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 10/10/10 at 16:47:38
#
#LIST 16
NO
DISTANCE 1.250000 , 0.020000 = N(281) TO O(282)
DISTANCE 1.250000 , 0.020000 = N(281) TO O(283)
DISTANCE 1.250000 , 0.020000 = N(281) TO O(284)
PLANAR 0.010000 N(281) O(282) O(283) O(284)
ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(283)
ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(284)
U(IJ)'S 0.0, 0.010000 = C(44) TO C(45)
U(IJ)'S 0.0, 0.010000 = C(127) TO N(128)
U(IJ)'S 0.0, 0.010000 = N(281) TO O(282)
U(IJ)'S 0.0, 0.010000 = O(282) TO O(283)
U(IJ)'S 0.0, 0.010000 = O(283) TO O(284)
U(IJ)'S 0.0, 0.010000 = O(291) TO O(301)
U(IJ)'S 0.0, 0.010000 = O(321) TO C(322)
U(IJ)'S 0.0, 0.010000 = N(328) TO O(331)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;

# Attachment 'web_deposit_cif_file_1_Pilet_1305298422.
#publication_GN65_CuGd3_D.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 825780'
#TrackingRef 'web_deposit_cif_file_1_Pilet_1305298422.
#publication_GN65_CuGd3_D.cif'

_audit_creation_date             10-10-15
_audit_creation_method           CRYSTALS_ver_14.11

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   11.3478(13)
_cell_length_b                   24.0164(16)
_cell_length_c                   20.6607(17)
_cell_angle_alpha                90.0
_cell_angle_beta                 102.060(9)
_cell_angle_gamma                90.0
_cell_volume                     5506.5(8)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Gd -0.1653 3.9035 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454 101.3980
2.4196 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C69 H85 Cu2 Gd6 N11 O54
# Dc = 1.81 Fooo = 2916.00 Mu = 40.29 M = 3003.07
# Found Formula = C69 H93 Cu2 Gd6 N11 O54
# Dc = 1.82 FOOO = 2916.00 Mu = 40.29 M = 3011.14

_chemical_formula_sum            'C69 H93 Cu2 Gd6 N11 O54'
_chemical_formula_moiety         'C69 H93 Cu2 Gd6 N11 O54'
_chemical_compound_source        ?
_chemical_formula_weight         3011.14

_cell_measurement_reflns_used    10645
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    110

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.192
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_max          0.396

_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             2916
_exptl_absorpt_coefficient_mu    4.029

# Sheldrick geometric approximatio 0.29 0.46
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_T_max  0.46
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      110
_diffrn_reflns_number            29242
_reflns_number_total             21476
_diffrn_reflns_av_R_equivalents  0.035
# Number of reflections without Friedels Law is 21476
# Number of reflections with Friedels Law is 13436
# Theoretical number of reflections is about 14932

_diffrn_reflns_theta_min         3.442
_diffrn_reflns_theta_max         29.413
_diffrn_measured_fraction_theta_max 0.853

_diffrn_reflns_theta_full        26.178
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -33
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   2.96
_oxford_diffrn_Wilson_scale      0.49

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.58
_refine_diff_density_max         1.86

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         15094
_refine_ls_number_restraints     162
_refine_ls_number_parameters     1202
_oxford_refine_ls_R_factor_ref   0.0639
_refine_ls_wR_factor_ref         0.0695
_refine_ls_goodness_of_fit_ref   1.0001
_refine_ls_shift/su_max          0.0018399
_refine_ls_shift/su_mean         0.0000300

# The values computed from all data
_oxford_reflns_number_all        21436
_refine_ls_R_factor_all          0.0878
_refine_ls_wR_factor_all         0.0866

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                17016
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_gt          0.0730

_refine_ls_abs_structure_Flack   0.97(2)
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
40.2 -33.3 29.9
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Oxford Diffraction, (2002). CrysAlis RED.

Oxford Diffraction, (2002). Xcalibur User Manual.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Gd1 Gd 0.01353(6) 0.35614(7) -0.09757(3) 0.0327 1.0000 Uani . . . . . .
Gd2 Gd 0.11367(6) 0.41199(7) 0.06602(4) 0.0362 1.0000 Uani . U . . . .
Gd3 Gd 0.09057(6) 0.26600(7) 0.04158(4) 0.0330 1.0000 Uani . . . . . .
Gd11 Gd -0.07753(7) 0.55464(7) 0.44016(4) 0.0477 1.0000 Uani . . . . . .
Gd12 Gd 0.01216(7) 0.61154(7) 0.60306(3) 0.0418 1.0000 Uani . . . . . .
Gd13 Gd -0.06503(9) 0.70103(8) 0.46124(5) 0.0584 1.0000 Uani . U . . . .
Cu1 Cu 0.56829(14) 0.35427(11) -0.00261(9) 0.0444 1.0000 Uani . . . . . .
Cu11 Cu 0.4636(2) 0.57411(16) 0.50872(11) 0.0803 1.0000 Uani . . . . . .
C1 C 0.1738(18) 0.1256(7) 0.0113(9) 0.0614 1.0000 Uani . . . . . .
O2 O 0.0928(12) 0.1685(6) -0.0137(7) 0.0638 1.0000 Uani . . . . . .
C3 C 0.0280(16) 0.1638(6) -0.0807(9) 0.0457 1.0000 Uani . . . . . .
C4 C -0.0004(17) 0.1144(9) -0.1148(10) 0.0607 1.0000 Uani . . . . . .
C5 C -0.058(3) 0.1177(13) -0.1824(10) 0.0922 1.0000 Uani . . . . . .
C6 C -0.0805(18) 0.1679(13) -0.2128(10) 0.0842 1.0000 Uani . . . . . .
C7 C -0.0502(12) 0.2207(7) -0.1785(7) 0.0367 1.0000 Uani . . . . . .
C8 C 0.0005(12) 0.2162(7) -0.1123(7) 0.0367 1.0000 Uani . . . . . .
O9 O 0.0281(8) 0.2614(4) -0.0762(4) 0.0314 1.0000 Uani . . . . . .
C10 C -0.0706(16) 0.2644(11) -0.2187(13) 0.0720 1.0000 Uani . . . . . .
O11 O -0.0470(12) 0.3121(8) -0.2024(6) 0.0720 1.0000 Uani . . . . . .
C21 C 0.180(2) 0.4679(11) 0.2255(12) 0.0925 1.0000 Uani . U . . . .
O22 O 0.1762(13) 0.4210(7) 0.1908(7) 0.0770 1.0000 Uani . U . . . .
C23 C 0.2096(12) 0.3717(8) 0.2301(8) 0.0486 1.0000 Uani . . . . . .
C24 C 0.2567(18) 0.3723(10) 0.2962(10) 0.0670 1.0000 Uani . U . . . .
C25 C 0.2813(18) 0.3214(10) 0.3305(9) 0.0656 1.0000 Uani . U . . . .
C26 C 0.2618(16) 0.2748(10) 0.2938(9) 0.0617 1.0000 Uani . . . . . .
C27 C 0.2139(13) 0.2748(8) 0.2249(7) 0.0461 1.0000 Uani . . . . . .
C28 C 0.1876(13) 0.3267(7) 0.1942(7) 0.0406 1.0000 Uani . . . . . .
O29 O 0.1500(8) 0.3298(4) 0.1269(5) 0.0354 1.0000 Uani . . . . . .
C30 C 0.1905(14) 0.2244(10) 0.1917(10) 0.0729 1.0000 Uani . . . . . .
O31 O 0.1463(11) 0.2105(6) 0.1375(5) 0.0565 1.0000 Uani . . . . . .
C41 C -0.197(2) 0.4484(13) -0.2083(12) 0.1041 1.0000 Uani . U . . . .
O42 O -0.1013(15) 0.4426(8) -0.1562(7) 0.0937 1.0000 Uani . U . . . .
C43 C -0.031(2) 0.4995(12) -0.1302(12) 0.0861 1.0000 Uani . U . . . .
C44 C -0.054(2) 0.5540(11) -0.1587(12) 0.0921 1.0000 Uani . U . . . .
C45 C 0.030(3) 0.5975(11) -0.1175(14) 0.0921 1.0000 Uani . U . . . .
C46 C 0.096(3) 0.5902(10) -0.0652(15) 0.0882 1.0000 Uani . U . . . .
C47 C 0.103(2) 0.5401(9) -0.0326(14) 0.0776 1.0000 Uani . U . . . .
C48 C 0.0344(15) 0.4953(8) -0.0722(9) 0.0501 1.0000 Uani . . . . . .
O49 O 0.0475(10) 0.4433(6) -0.0434(6) 0.0501 1.0000 Uani . . . . . .
C50 C 0.174(2) 0.5355(11) 0.0263(13) 0.0758 1.0000 Uani . U . . . .
O51 O 0.1887(13) 0.5041(7) 0.0635(8) 0.0714 1.0000 Uani . U . . . .
N61 N 0.2112(12) 0.3751(7) -0.1697(7) 0.0516 1.0000 Uani . . . . . .
O62 O 0.1289(11) 0.4104(6) -0.1699(6) 0.0603 1.0000 Uani . . . . . .
O63 O 0.2127(10) 0.3323(5) -0.1372(6) 0.0524 1.0000 Uani . . . . . .
O64 O 0.2953(12) 0.3841(6) -0.1992(7) 0.0693 1.0000 Uani . . . . . .
N71 N -0.1098(11) 0.4542(7) 0.1065(8) 0.0546 1.0000 Uani . . . . . .
O72 O -0.0409(10) 0.4813(5) 0.0801(7) 0.0580 1.0000 Uani . . . . . .
O73 O -0.0830(10) 0.4070(5) 0.1199(6) 0.0497 1.0000 Uani . . . . . .
O74 O -0.2055(10) 0.4760(6) 0.1195(7) 0.0620 1.0000 Uani . . . . . .
N81 N -0.1521(13) 0.2402(6) 0.0698(7) 0.0486 1.0000 Uani . . . . . .
O82 O -0.1151(10) 0.2230(6) 0.0208(6) 0.0593 1.0000 Uani . . . . . .
O83 O -0.0720(12) 0.2661(7) 0.1096(7) 0.0696 1.0000 Uani . . . . . .
O84 O -0.2512(12) 0.2318(8) 0.0809(9) 0.1007 1.0000 Uani . . . . . .
N91 N 0.3691(13) 0.2437(6) 0.0167(10) 0.0624 1.0000 Uani . . . . . .
O92 O 0.3072(10) 0.2452(6) 0.0652(7) 0.0681 1.0000 Uani . . . . . .
O93 O 0.3199(12) 0.2433(5) -0.0410(6) 0.0639 1.0000 Uani . . . . . .
O94 O 0.4854(12) 0.2457(9) 0.0379(7) 0.0989 1.0000 Uani . . . . . .
O101 O 0.1717(7) 0.3445(4) -0.0049(5) 0.0289 1.0000 Uani . . . . . .
O102 O -0.0290(6) 0.3458(4) 0.0107(4) 0.0261 1.0000 Uani . . . . . .
O111 O 0.3307(9) 0.4134(6) 0.0945(6) 0.0551 1.0000 Uani . . . . . .
C112 C 0.4171(12) 0.3931(7) 0.0765(8) 0.0428 1.0000 Uani . . . . . .
O113 O 0.4124(8) 0.3722(6) 0.0184(5) 0.0545 1.0000 Uani . . . . . .
C114 C 0.5456(14) 0.3962(8) 0.1229(9) 0.0576 1.0000 Uani . . . . . .
C115 C 0.5324(13) 0.3766(9) 0.1935(9) 0.0537 1.0000 Uani . . . . . .
C116 C 0.5055(18) 0.3198(10) 0.1968(9) 0.0692 1.0000 Uani . . . . . .
C117 C 0.6464(18) 0.3955(15) 0.2427(11) 0.1027 1.0000 Uani . . . . . .
N118 N 0.6297(11) 0.3660(7) 0.0925(7) 0.0501 1.0000 Uani . . . . . .
O121 O 0.7210(7) 0.3410(5) -0.0275(5) 0.0465 1.0000 Uani . . . . . .
C122 C 0.7157(13) 0.3339(7) -0.0893(7) 0.0441 1.0000 Uani . . . . . .
O123 O 0.8038(9) 0.3380(7) -0.1159(6) 0.0663 1.0000 Uani . . . . . .
C124 C 0.5951(17) 0.3215(14) -0.1318(12) 0.0989 1.0000 Uani . U . . . .
C125 C 0.592(2) 0.2650(15) -0.1670(13) 0.1160 1.0000 Uani D U . . . .
C126 C 0.642(3) 0.2161(16) -0.1229(16) 0.1283 1.0000 Uani . U . . . .
C127 C 0.485(2) 0.2700(17) -0.2178(15) 0.1398 1.0000 Uani D U . . . .
N128 N 0.5019(12) 0.3202(10) -0.0928(7) 0.0775 1.0000 Uani . . . . . .
O131 O 0.5819(15) 0.4468(6) -0.0358(8) 0.0810 1.0000 Uani . . . . . .
C132 C 0.683(2) 0.4742(11) -0.0534(12) 0.0899 1.0000 Uani . . . . . .
C201 C -0.162(2) 0.7886(9) 0.3187(12) 0.0817 1.0000 Uani D . . . . .
O202 O -0.1339(14) 0.7360(7) 0.3410(8) 0.0817 1.0000 Uani D U . . . .
C203 C -0.174(2) 0.6956(11) 0.2878(10) 0.0742 1.0000 Uani . U . . . .
C204 C -0.2242(19) 0.7067(11) 0.2194(9) 0.0712 1.0000 Uani . U . . . .
C205 C -0.2520(19) 0.6633(10) 0.1802(8) 0.0685 1.0000 Uani . U . . . .
C206 C -0.2261(19) 0.6095(13) 0.1988(9) 0.0805 1.0000 Uani . . . . . .
C207 C -0.1800(14) 0.5984(9) 0.2666(9) 0.0548 1.0000 Uani . . . . . .
C208 C -0.1525(11) 0.6427(9) 0.3095(8) 0.0537 1.0000 Uani . . . . . .
O209 O -0.1060(11) 0.6350(8) 0.3754(6) 0.0759 1.0000 Uani . U . . . .
C210 C -0.1584(19) 0.5367(13) 0.2806(9) 0.0858 1.0000 Uani . U . . . .
O211 O -0.1218(13) 0.5175(9) 0.3296(6) 0.0900 1.0000 Uani . U . . . .
C221 C 0.168(3) 0.6720(12) 0.7561(12) 0.1008 1.0000 Uani . U . . . .
O222 O 0.1024(16) 0.6799(8) 0.6931(8) 0.0943 1.0000 Uani . U . . . .
C223 C 0.072(2) 0.7426(11) 0.6849(11) 0.0789 1.0000 Uani . U . . . .
C224 C 0.0870(17) 0.7807(12) 0.7297(11) 0.0761 1.0000 Uani . U . . . .
C225 C 0.0548(19) 0.8331(13) 0.7129(12) 0.0816 1.0000 Uani . U . . . .
C226 C 0.0068(17) 0.8473(7) 0.6493(14) 0.0710 1.0000 Uani . . . . . .
C227 C -0.0090(14) 0.8033(10) 0.5977(9) 0.0575 1.0000 Uani . . . . . .
C228 C 0.0219(12) 0.7518(7) 0.6201(8) 0.0385 1.0000 Uani . . . . . .
O229 O 0.0017(12) 0.7067(6) 0.5766(7) 0.0604 1.0000 Uani . . . . . .
C230 C -0.061(3) 0.8187(18) 0.5297(13) 0.1042 1.0000 Uani . . . . . .
O231 O -0.0766(19) 0.7950(7) 0.4836(11) 0.0951 1.0000 Uani . . . . . .
C241 C -0.225(2) 0.4214(13) 0.4317(13) 0.1098 1.0000 Uani . . . . . .
O242 O -0.1498(13) 0.4587(7) 0.4709(7) 0.0730 1.0000 Uani . . . . . .
C243 C -0.1148(14) 0.4365(8) 0.5340(9) 0.0491 1.0000 Uani . . . . . .
C244 C -0.144(2) 0.3846(10) 0.5557(11) 0.0735 1.0000 Uani . . . . . .
C245 C -0.098(3) 0.3720(8) 0.6292(11) 0.0821 1.0000 Uani . . . . . .
C246 C -0.036(2) 0.4071(10) 0.6663(11) 0.0744 1.0000 Uani . . . . . .
C247 C -0.012(2) 0.4627(8) 0.6433(8) 0.0646 1.0000 Uani . . . . . .
C248 C -0.0386(19) 0.4757(8) 0.5751(11) 0.0640 1.0000 Uani . . . . . .
O249 O -0.0177(12) 0.5254(5) 0.5515(6) 0.0512 1.0000 Uani . . . . . .
C250 C 0.057(2) 0.4958(10) 0.6982(13) 0.0833 1.0000 Uani . . . . . .
O251 O 0.0654(13) 0.5443(7) 0.6897(7) 0.0785 1.0000 Uani . . . . . .
N261 N 0.1479(17) 0.5090(10) 0.4054(10) 0.0844 1.0000 Uani . U . . . .
O262 O 0.1161(14) 0.5601(9) 0.3899(8) 0.0857 1.0000 Uani . U . . . .
O263 O 0.0816(15) 0.4817(7) 0.4393(9) 0.0847 1.0000 Uani . . . . . .
O264 O 0.2455(15) 0.4882(9) 0.4009(11) 0.1144 1.0000 Uani . . . . . .
N271 N -0.2037(12) 0.6035(7) 0.6677(7) 0.0524 1.0000 Uani . . . . . .
O272 O -0.1310(14) 0.6440(6) 0.6737(7) 0.0716 1.0000 Uani . . . . . .
O273 O -0.1881(13) 0.5649(6) 0.6293(6) 0.0658 1.0000 Uani . . . . . .
O274 O -0.2841(12) 0.6017(9) 0.6987(8) 0.0912 1.0000 Uani . . . . . .
N281 N 0.1756(11) 0.7197(4) 0.4261(6) 0.1020 1.0000 Uani D . . . . .
O282 O 0.1456(15) 0.7412(5) 0.4754(8) 0.1020 1.0000 Uani D U . . . .
O283 O 0.1012(15) 0.6948(5) 0.3854(7) 0.1020 1.0000 Uani D . . . . .
O284 O 0.2849(14) 0.7241(5) 0.4179(8) 0.1020 1.0000 Uani D U . . . .
O291 O -0.2875(18) 0.7198(9) 0.4473(12) 0.1151 1.0000 Uani . U . . . .
O301 O 0.0583(8) 0.6207(5) 0.4973(5) 0.0380 1.0000 Uani . . . . . .
O302 O -0.1463(9) 0.6245(5) 0.5081(5) 0.0423 1.0000 Uani . . . . . .
O311 O 0.2267(11) 0.5969(7) 0.6219(6) 0.0698 1.0000 Uani . . . . . .
C312 C 0.3104(14) 0.5830(8) 0.5946(9) 0.0579 1.0000 Uani . . . . . .
O313 O 0.3095(11) 0.5873(7) 0.5343(6) 0.0741 1.0000 Uani . . . . . .
C314 C 0.4212(16) 0.5562(10) 0.6387(8) 0.0653 1.0000 Uani . . . . . .
C315 C 0.3837(19) 0.5088(11) 0.6810(10) 0.0792 1.0000 Uani . . . . . .
C316 C 0.497(3) 0.4860(14) 0.7271(11) 0.1044 1.0000 Uani . . . . . .
C317 C 0.326(3) 0.4618(11) 0.6440(14) 0.0990 1.0000 Uani . . . . . .
N318 N 0.5062(14) 0.5392(7) 0.5940(7) 0.0667 1.0000 Uani . . . . . .
O321 O 0.6096(13) 0.5475(10) 0.4781(8) 0.1019 1.0000 Uani . U . . . .
C322 C 0.6212(17) 0.5640(15) 0.4245(11) 0.0919 1.0000 Uani . U . . . .
O323 O 0.7111(10) 0.5569(8) 0.4011(7) 0.0774 1.0000 Uani . . . . . .
C324 C 0.5165(17) 0.5958(10) 0.3834(9) 0.0667 1.0000 Uani . . . . . .
C325 C 0.485(2) 0.5723(14) 0.3116(9) 0.0877 1.0000 Uani . . . . . .
C326 C 0.475(3) 0.5146(16) 0.3035(15) 0.1298 1.0000 Uani . . . . . .
C327 C 0.381(3) 0.5990(18) 0.2697(13) 0.1364 1.0000 Uani . . . . . .
N328 N 0.4087(19) 0.5935(9) 0.4154(11) 0.0902 1.0000 Uani . . . . . .
O331 O 0.5576(16) 0.6772(7) 0.5681(8) 0.0902 1.0000 Uani . . . . . .
H11 H 0.2156 0.1335 0.0568 0.0640 1.0000 Uiso R . . . . .
H13 H 0.2330 0.1211 -0.0163 0.0642 1.0000 Uiso R . . . . .
H12 H 0.1278 0.0916 0.0107 0.0639 1.0000 Uiso R . . . . .
H41 H 0.0202 0.0795 -0.0936 0.0599 1.0000 Uiso R . . . . .
H51 H -0.0804 0.0850 -0.2073 0.0660 1.0000 Uiso R . . . . .
H61 H -0.1215 0.1682 -0.2579 0.0631 1.0000 Uiso R . . . . .
H101 H -0.1107 0.2594 -0.2641 0.0563 1.0000 Uiso R . . . . .
H241 H 0.2750 0.4049 0.3208 0.0601 1.0000 Uiso R . . . . .
H251 H 0.3123 0.3188 0.3764 0.0531 1.0000 Uiso R . . . . .
H261 H 0.2782 0.2406 0.3149 0.0561 1.0000 Uiso R . . . . .
H301 H 0.2062 0.1923 0.2194 0.0472 1.0000 Uiso R . . . . .
H413 H -0.2389 0.4120 -0.2177 0.1190 1.0000 Uiso R . . . . .
H411 H -0.1745 0.4604 -0.2493 0.1190 1.0000 Uiso R . . . . .
H412 H -0.2538 0.4746 -0.1969 0.1190 1.0000 Uiso R . . . . .
H451 H 0.0211 0.6328 -0.1381 0.1040 1.0000 Uiso R . . . . .
H461 H 0.1509 0.6198 -0.0447 0.0980 1.0000 Uiso R . . . . .
H1141 H 0.5721 0.4358 0.1280 0.0420 1.0000 Uiso R . . . . .
H1151 H 0.4617 0.3955 0.2047 0.0530 1.0000 Uiso R . . . . .
H1161 H 0.4789 0.3104 0.2375 0.0860 1.0000 Uiso R . . . . .
H1163 H 0.5795 0.2981 0.1961 0.0860 1.0000 Uiso R . . . . .
H1162 H 0.4434 0.3092 0.1586 0.0860 1.0000 Uiso R . . . . .
H1172 H 0.6320 0.3879 0.2871 0.0950 1.0000 Uiso R . . . . .
H1171 H 0.6624 0.4348 0.2391 0.0950 1.0000 Uiso R . . . . .
H1173 H 0.7161 0.3742 0.2369 0.0951 1.0000 Uiso R . . . . .
H1241 H 0.5728 0.3538 -0.1628 0.0620 1.0000 Uiso R . . . . .
H1251 H 0.6609 0.2690 -0.1896 0.1101 1.0000 Uiso R . . . . .
H1272 H 0.4886 0.2403 -0.2496 0.1180 1.0000 Uiso R . . . . .
H1273 H 0.4710 0.3055 -0.2432 0.1179 1.0000 Uiso R . . . . .
H1271 H 0.4168 0.2643 -0.1973 0.1180 1.0000 Uiso R . . . . .
H2011 H -0.1252 0.8134 0.3547 0.1080 1.0000 Uiso R . . . . .
H2012 H -0.2507 0.7920 0.3124 0.1080 1.0000 Uiso R . . . . .
H2013 H -0.1385 0.7996 0.2781 0.1080 1.0000 Uiso R . . . . .
H2041 H -0.2390 0.7439 0.2037 0.0621 1.0000 Uiso R . . . . .
H2051 H -0.2950 0.6699 0.1363 0.0671 1.0000 Uiso R . . . . .
H2061 H -0.2403 0.5797 0.1681 0.0610 1.0000 Uiso R . . . . .
H2101 H -0.1761 0.5120 0.2436 0.0622 1.0000 Uiso R . . . . .
H2212 H 0.2040 0.6348 0.7545 0.1000 1.0000 Uiso R . . . . .
H2213 H 0.1228 0.6722 0.7911 0.1000 1.0000 Uiso R . . . . .
H2211 H 0.2314 0.6991 0.7654 0.1000 1.0000 Uiso R . . . . .
H2241 H 0.1195 0.7724 0.7752 0.0551 1.0000 Uiso R . . . . .
H2251 H 0.0608 0.8604 0.7471 0.0751 1.0000 Uiso R . . . . .
H2261 H -0.0167 0.8845 0.6369 0.0581 1.0000 Uiso R . . . . .
H2301 H -0.0941 0.8559 0.5238 0.0711 1.0000 Uiso R . . . . .
H2411 H -0.2405 0.4374 0.3879 0.0951 1.0000 Uiso R . . . . .
H2413 H -0.2987 0.4193 0.4479 0.0950 1.0000 Uiso R . . . . .
H2412 H -0.1926 0.3837 0.4297 0.0950 1.0000 Uiso R . . . . .
H2441 H -0.1846 0.3578 0.5253 0.0641 1.0000 Uiso R . . . . .
H2451 H -0.1249 0.3382 0.6454 0.0640 1.0000 Uiso R . . . . .
H2461 H -0.0079 0.3971 0.7119 0.0629 1.0000 Uiso R . . . . .
H2501 H 0.0867 0.4805 0.7406 0.0510 1.0000 Uiso R . . . . .
H3141 H 0.4634 0.5860 0.6686 0.0480 1.0000 Uiso R . . . . .
H3151 H 0.3298 0.5254 0.7089 0.0630 1.0000 Uiso R . . . . .
H3161 H 0.4775 0.4707 0.7674 0.1040 1.0000 Uiso R . . . . .
H3163 H 0.5548 0.5177 0.7409 0.1040 1.0000 Uiso R . . . . .
H3162 H 0.5371 0.4586 0.7053 0.1040 1.0000 Uiso R . . . . .
H3172 H 0.3070 0.4317 0.6718 0.0851 1.0000 Uiso R . . . . .
H3171 H 0.2513 0.4758 0.6166 0.0850 1.0000 Uiso R . . . . .
H3173 H 0.3749 0.4463 0.6146 0.0851 1.0000 Uiso R . . . . .
H3241 H 0.5456 0.6351 0.3801 0.0540 1.0000 Uiso R . . . . .
H3251 H 0.5539 0.5795 0.2897 0.0740 1.0000 Uiso R . . . . .
H3262 H 0.4432 0.5016 0.2581 0.0921 1.0000 Uiso R . . . . .
H3261 H 0.5519 0.4964 0.3209 0.0920 1.0000 Uiso R . . . . .
H3263 H 0.4179 0.5052 0.3309 0.0921 1.0000 Uiso R . . . . .
H3272 H 0.3757 0.5925 0.2224 0.1061 1.0000 Uiso R . . . . .
H3273 H 0.3868 0.6385 0.2781 0.1060 1.0000 Uiso R . . . . .
H3271 H 0.3056 0.5854 0.2806 0.1060 1.0000 Uiso R . . . . .
H501 H 0.2214 0.5694 0.0406 0.0768 1.0000 Uiso R . . . . .
H1321 H 0.6568 0.5109 -0.0684 0.0691 1.0000 Uiso R . . . . .
H1322 H 0.7429 0.4770 -0.0127 0.0691 1.0000 Uiso R . . . . .
H1323 H 0.7185 0.4564 -0.0865 0.0691 1.0000 Uiso R . . . . .
H1313 H 0.5018 0.4589 -0.0572 0.0846 1.0000 Uiso R . . . . .
H1021 H -0.1110 0.3475 0.0164 0.0269 1.0000 Uiso R . . . . .
H1011 H 0.2536 0.3435 -0.0110 0.0267 1.0000 Uiso R . . . . .
H3011 H 0.1409 0.6210 0.4926 0.0374 1.0000 Uiso R . . . . .
H3021 H -0.2289 0.6240 0.5130 0.0322 1.0000 Uiso R . . . . .
H3311 H 0.6188 0.7012 0.5938 0.1221 1.0000 Uiso R . . . . .
H3312 H 0.4895 0.7021 0.5479 0.1221 1.0000 Uiso R . . . . .
H2911 H -0.3045 0.7231 0.4922 0.0922 1.0000 Uiso R . . . . .
H441 H -0.1117 0.5580 -0.1999 0.0976 1.0000 Uiso R . . . . .
H1261 H 0.6363 0.1829 -0.1483 0.1549 1.0000 Uiso R . . . . .
H1262 H 0.7237 0.2233 -0.1032 0.1549 1.0000 Uiso R . . . . .
H1263 H 0.5968 0.2120 -0.0893 0.1549 1.0000 Uiso R . . . . .
H211 H 0.1572 0.4984 0.1963 0.1127 1.0000 Uiso R . . . . .
H212 H 0.2582 0.4741 0.2514 0.1127 1.0000 Uiso R . . . . .
H213 H 0.1242 0.4643 0.2538 0.1127 1.0000 Uiso R . . . . .
H1281 H 0.4328 0.3402 -0.1149 0.0939 1.0000 Uiso . . . . . .
H1282 H 0.4784 0.2822 -0.0876 0.0939 1.0000 Uiso . . . . . .
H1181 H 0.7039 0.3859 0.0990 0.0625 1.0000 Uiso . . . . . .
H1182 H 0.6450 0.3304 0.1139 0.0625 1.0000 Uiso . . . . . .
H3181 H 0.5869 0.5490 0.6143 0.0819 1.0000 Uiso . . . . . .
H3182 H 0.5032 0.4993 0.5882 0.0819 1.0000 Uiso . . . . . .
H3281 H 0.3681 0.6288 0.4111 0.1084 1.0000 Uiso . . . . . .
H3282 H 0.3522 0.5661 0.3934 0.1084 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.492(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Gd1 . O123 1_455 2.373(11) yes
Gd1 . O9 . 2.315(10) yes
Gd1 . O11 . 2.379(13) yes
Gd1 . O42 . 2.612(15) yes
Gd1 . O49 . 2.366(13) yes
Gd1 . O62 . 2.541(10) yes
Gd1 . O63 . 2.623(10) yes
Gd1 . O101 . 2.354(9) yes
Gd1 . O102 . 2.397(8) yes
Gd2 . O22 . 2.537(15) yes
Gd2 . O29 . 2.329(10) yes
Gd2 . O49 . 2.353(12) yes
Gd2 . C50 . 3.19(3) yes
Gd2 . O51 . 2.375(16) yes
Gd2 . O72 . 2.479(12) yes
Gd2 . O73 . 2.697(10) yes
Gd2 . O101 . 2.367(9) yes
Gd2 . O102 . 2.384(8) yes
Gd2 . O111 . 2.413(10) yes
Gd3 . O2 . 2.607(16) yes
Gd3 . O9 . 2.391(9) yes
Gd3 . O29 . 2.327(10) yes
Gd3 . O31 . 2.364(10) yes
Gd3 . O82 . 2.508(12) yes
Gd3 . O83 . 2.542(12) yes
Gd3 . O92 . 2.457(11) yes
Gd3 . O101 . 2.386(9) yes
Gd3 . O102 . 2.358(9) yes
Gd11 . O323 1_455 2.369(11) yes
Gd11 . O209 . 2.332(16) yes
Gd11 . O211 . 2.406(12) yes
Gd11 . O242 . 2.568(16) yes
Gd11 . O249 . 2.365(13) yes
Gd11 . O262 . 2.622(13) yes
Gd11 . O263 . 2.519(16) yes
Gd11 . O301 . 2.352(10) yes
Gd11 . O302 . 2.418(10) yes
Gd12 . O222 . 2.533(16) yes
Gd12 . O229 . 2.345(14) yes
Gd12 . O249 . 2.317(12) yes
Gd12 . O251 . 2.393(13) yes
Gd12 . O272 . 2.523(13) yes
Gd12 . O273 . 2.689(13) yes
Gd12 . O301 . 2.362(9) yes
Gd12 . O302 . 2.392(11) yes
Gd12 . O311 . 2.412(13) yes
Gd13 . O202 . 2.584(16) yes
Gd13 . O209 . 2.352(16) yes
Gd13 . O229 . 2.350(14) yes
Gd13 . O231 . 2.313(18) yes
Gd13 . O282 . 2.539(17) yes
Gd13 . O283 . 2.696(17) yes
Gd13 . O291 . 2.52(2) yes
Gd13 . O301 . 2.408(11) yes
Gd13 . O302 . 2.352(11) yes
Cu1 . O113 . 1.956(9) yes
Cu1 . N118 . 1.963(14) yes
Cu1 . O121 . 1.935(8) yes
Cu1 . N128 . 2.031(16) yes
Cu1 . O131 . 2.338(14) yes
Cu11 . O313 . 1.957(13) yes
Cu11 . N318 . 1.920(14) yes
Cu11 . O321 . 1.999(15) yes
Cu11 . N328 . 1.96(2) yes
Cu11 . O331 . 2.87(2) yes
C1 . O2 . 1.41(2) yes
C1 . H11 . 0.980 no
C1 . H13 . 0.974 no
C1 . H12 . 0.968 no
O2 . C3 . 1.43(2) yes
C3 . C4 . 1.38(3) yes
C3 . C8 . 1.42(2) yes
C4 . C5 . 1.42(3) yes
C4 . H41 . 0.953 no
C5 . C6 . 1.36(4) yes
C5 . H51 . 0.944 no
C6 . C7 . 1.46(3) yes
C6 . H61 . 0.952 no
C7 . C8 . 1.37(2) yes
C7 . C10 . 1.33(3) yes
C8 . O9 . 1.317(18) yes
C10 . O11 . 1.21(3) yes
C10 . H101 . 0.962 no
C21 . O22 . 1.33(3) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
O22 . C23 . 1.44(2) yes
C23 . C24 . 1.36(3) yes
C23 . C28 . 1.31(2) yes
C24 . C25 . 1.41(3) yes
C24 . H241 . 0.933 no
C25 . C26 . 1.34(3) yes
C25 . H251 . 0.944 no
C26 . C27 . 1.41(2) yes
C26 . H261 . 0.932 no
C27 . C28 . 1.40(2) yes
C27 . C30 . 1.39(3) yes
C28 . O29 . 1.369(16) yes
C30 . O31 . 1.176(19) yes
C30 . H301 . 0.953 no
C41 . O42 . 1.37(3) yes
C41 . H413 . 0.995 no
C41 . H411 . 0.977 no
C41 . H412 . 0.963 no
O42 . C43 . 1.61(4) yes
C43 . C44 . 1.44(3) yes
C43 . C48 . 1.28(3) yes
C44 . C45 . 1.55(4) yes
C44 . H441 . 0.965 no
C45 . C46 . 1.19(4) yes
C45 . H451 . 0.944 no
C46 . C47 . 1.37(3) yes
C46 . H461 . 0.979 no
C47 . C48 . 1.47(3) yes
C47 . C50 . 1.32(4) yes
C48 . O49 . 1.38(2) yes
C50 . O51 . 1.06(3) yes
C50 . H501 . 0.988 no
N61 . O62 . 1.260(18) yes
N61 . O63 . 1.227(18) yes
N61 . O64 . 1.255(17) yes
N71 . O72 . 1.229(19) yes
N71 . O73 . 1.19(2) yes
N71 . O74 . 1.283(16) yes
N81 . O82 . 1.243(18) yes
N81 . O83 . 1.26(2) yes
N81 . O84 . 1.211(17) yes
N91 . O92 . 1.34(2) yes
N91 . O93 . 1.21(2) yes
N91 . O94 . 1.30(2) yes
O101 . H1011 . 0.964 no
O102 . H1021 . 0.964 no
O111 . C112 . 1.220(17) yes
C112 . O113 . 1.292(19) yes
C112 . C114 . 1.57(2) yes
C114 . C115 . 1.57(3) yes
C114 . N118 . 1.44(2) yes
C114 . H1141 . 0.996 no
C115 . C116 . 1.40(3) yes
C115 . C117 . 1.54(2) yes
C115 . H1151 . 0.992 no
C116 . H1161 . 0.976 no
C116 . H1163 . 0.991 no
C116 . H1162 . 0.976 no
C117 . H1172 . 0.982 no
C117 . H1171 . 0.968 no
C117 . H1173 . 0.970 no
N118 . H1181 . 0.954 no
N118 . H1182 . 0.963 no
O121 . C122 . 1.276(18) yes
C122 . O123 . 1.240(17) yes
C122 . C124 . 1.50(2) yes
C124 . C125 . 1.54(4) yes
C124 . N128 . 1.46(2) yes
C124 . H1241 . 1.005 no
C125 . C126 . 1.52(5) yes
C125 . C127 . 1.437(18) yes
C125 . H1251 . 0.994 no
C126 . H1261 . 0.950 no
C126 . H1262 . 0.950 no
C126 . H1263 . 0.950 no
C127 . H1272 . 0.977 no
C127 . H1273 . 0.996 no
C127 . H1271 . 0.967 no
N128 . H1281 . 0.951 no
N128 . H1282 . 0.964 no
O131 . C132 . 1.43(3) yes
O131 . H1313 . 0.970 no
C132 . H1321 . 0.958 no
C132 . H1322 . 0.970 no
C132 . H1323 . 0.964 no
C201 . O202 . 1.358(16) yes
C201 . H2011 . 0.976 no
C201 . H2012 . 0.995 no
C201 . H2013 . 0.969 no
O202 . C203 . 1.46(3) yes
C203 . C204 . 1.44(3) yes
C203 . C208 . 1.35(3) yes
C204 . C205 . 1.32(3) yes
C204 . H2041 . 0.953 no
C205 . C206 . 1.36(4) yes
C205 . H2051 . 0.950 no
C206 . C207 . 1.41(2) yes
C206 . H2061 . 0.948 no
C207 . C208 . 1.38(3) yes
C207 . C210 . 1.52(4) yes
C208 . O209 . 1.366(19) yes
C210 . O211 . 1.11(3) yes
C210 . H2101 . 0.955 no
C221 . O222 . 1.37(3) yes
C221 . H2212 . 0.986 no
C221 . H2213 . 0.969 no
C221 . H2211 . 0.963 no
O222 . C223 . 1.54(3) yes
C223 . C224 . 1.29(3) yes
C223 . C228 . 1.36(3) yes
C224 . C225 . 1.34(4) yes
C224 . H2241 . 0.956 no
C225 . C226 . 1.36(3) yes
C225 . H2251 . 0.954 no
C226 . C227 . 1.49(3) yes
C226 . H2261 . 0.951 no
C227 . C228 . 1.34(3) yes
C227 . C230 . 1.45(3) yes
C228 . O229 . 1.40(2) yes
C230 . O231 . 1.09(3) yes
C230 . H2301 . 0.965 no
C241 . O242 . 1.38(2) yes
C241 . H2411 . 0.965 no
C241 . H2413 . 0.966 no
C241 . H2412 . 0.980 no
O242 . C243 . 1.39(2) yes
C243 . C244 . 1.39(3) yes
C243 . C248 . 1.43(3) yes
C244 . C245 . 1.53(3) yes
C244 . H2441 . 0.949 no
C245 . C246 . 1.25(3) yes
C245 . H2451 . 0.951 no
C246 . C247 . 1.46(3) yes
C246 . H2461 . 0.960 no
C247 . C248 . 1.41(3) yes
C247 . C250 . 1.47(3) yes
C248 . O249 . 1.33(2) yes
C250 . O251 . 1.18(3) yes
C250 . H2501 . 0.945 no
N261 . O262 . 1.30(3) yes
N261 . O263 . 1.31(2) yes
N261 . O264 . 1.24(2) yes
N271 . O272 . 1.26(2) yes
N271 . O273 . 1.257(19) yes
N271 . O274 . 1.220(19) yes
N281 . O282 . 1.251(15) yes
N281 . O283 . 1.217(15) yes
N281 . O284 . 1.291(15) yes
O291 . H2911 . 0.988 no
O301 . H3011 . 0.963 no
O302 . H3021 . 0.963 no
O311 . C312 . 1.25(2) yes
C312 . O313 . 1.25(2) yes
C312 . C314 . 1.53(2) yes
C314 . C315 . 1.55(3) yes
C314 . N318 . 1.52(2) yes
C314 . H3141 . 1.001 no
C315 . C316 . 1.54(3) yes
C315 . C317 . 1.44(4) yes
C315 . H3151 . 1.005 no
C316 . H3161 . 0.976 no
C316 . H3163 . 1.004 no
C316 . H3162 . 0.962 no
C317 . H3172 . 0.976 no
C317 . H3171 . 0.979 no
C317 . H3173 . 0.974 no
N318 . H3181 . 0.955 no
N318 . H3182 . 0.966 no
O321 . C322 . 1.21(3) yes
C322 . O323 . 1.23(2) yes
C322 . C324 . 1.52(3) yes
C324 . C325 . 1.56(3) yes
C324 . N328 . 1.51(3) yes
C324 . H3241 . 1.005 no
C325 . C326 . 1.40(4) yes
C325 . C327 . 1.46(4) yes
C325 . H3251 . 1.001 no
C326 . H3262 . 0.983 no
C326 . H3261 . 0.976 no
C326 . H3263 . 0.971 no
C327 . H3272 . 0.980 no
C327 . H3273 . 0.963 no
C327 . H3271 . 0.983 no
N328 . H3281 . 0.959 no
N328 . H3282 . 0.965 no
O331 . H3311 . 0.972 no
O331 . H3312 . 0.998 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O123 1_455 Gd1 . O9 . 83.1(4) yes
O123 1_455 Gd1 . O11 . 71.5(4) yes
O9 . Gd1 . O11 . 74.5(5) yes
O123 1_455 Gd1 . O42 . 71.6(6) yes
O9 . Gd1 . O42 . 151.4(5) yes
O11 . Gd1 . O42 . 84.8(6) yes
O123 1_455 Gd1 . O49 . 107.3(5) yes
O9 . Gd1 . O49 . 141.3(4) yes
O11 . Gd1 . O49 . 144.2(5) yes
O42 . Gd1 . O49 . 62.1(5) yes
O123 1_455 Gd1 . O62 . 128.5(4) yes
O9 . Gd1 . O62 . 126.1(4) yes
O11 . Gd1 . O62 . 77.2(5) yes
O42 . Gd1 . O62 . 65.7(4) yes
O49 . Gd1 . O62 . 76.8(4) yes
O123 1_455 Gd1 . O63 . 144.3(4) yes
O9 . Gd1 . O63 . 79.2(4) yes
O11 . Gd1 . O63 . 74.0(4) yes
O42 . Gd1 . O63 . 114.1(4) yes
O49 . Gd1 . O63 . 105.9(4) yes
O123 1_455 Gd1 . O101 . 132.8(3) yes
O9 . Gd1 . O101 . 73.5(3) yes
O11 . Gd1 . O101 . 135.6(4) yes
O42 . Gd1 . O101 . 134.0(5) yes
O49 . Gd1 . O101 . 72.4(4) yes
O123 1_455 Gd1 . O102 . 74.9(3) yes
O9 . Gd1 . O102 . 75.0(3) yes
O11 . Gd1 . O102 . 136.6(4) yes
O42 . Gd1 . O102 . 109.7(4) yes
O49 . Gd1 . O102 . 72.2(4) yes
O62 . Gd1 . O63 . 49.1(4) yes
O62 . Gd1 . O101 . 98.0(3) yes
O63 . Gd1 . O101 . 70.5(3) yes
O62 . Gd1 . O102 . 146.1(4) yes
O63 . Gd1 . O102 . 128.5(3) yes
O101 . Gd1 . O102 . 59.8(3) yes
O22 . Gd2 . O29 . 62.8(4) yes
O22 . Gd2 . O49 . 156.2(5) yes
O29 . Gd2 . O49 . 140.8(4) yes
O22 . Gd2 . C50 . 98.7(6) yes
O29 . Gd2 . C50 . 154.6(6) yes
O49 . Gd2 . C50 . 59.9(6) yes
O22 . Gd2 . O51 . 85.2(5) yes
O29 . Gd2 . O51 . 140.9(5) yes
O49 . Gd2 . O51 . 74.1(5) yes
C50 . Gd2 . O51 . 14.3(6) yes
O22 . Gd2 . O72 . 83.1(5) yes
O29 . Gd2 . O72 . 123.8(4) yes
O49 . Gd2 . O72 . 78.8(5) yes
C50 . Gd2 . O72 . 66.4(5) yes
O51 . Gd2 . O72 . 69.1(4) yes
O22 . Gd2 . O73 . 70.5(4) yes
O29 . Gd2 . O73 . 79.0(3) yes
O49 . Gd2 . O73 . 106.5(4) yes
C50 . Gd2 . O73 . 112.7(4) yes
O51 . Gd2 . O73 . 112.4(4) yes
O22 . Gd2 . O101 . 129.2(4) yes
O29 . Gd2 . O101 . 73.4(3) yes
O49 . Gd2 . O101 . 72.4(4) yes
C50 . Gd2 . O101 . 112.0(4) yes
O51 . Gd2 . O101 . 118.4(4) yes
O22 . Gd2 . O102 . 124.3(4) yes
O29 . Gd2 . O102 . 73.8(3) yes
O49 . Gd2 . O102 . 72.7(4) yes
C50 . Gd2 . O102 . 131.1(5) yes
O51 . Gd2 . O102 . 145.2(5) yes
O22 . Gd2 . O111 . 72.3(4) yes
O29 . Gd2 . O111 . 79.8(4) yes
O49 . Gd2 . O111 . 109.6(4) yes
C50 . Gd2 . O111 . 77.7(6) yes
O51 . Gd2 . O111 . 68.8(5) yes
O72 . Gd2 . O73 . 46.7(4) yes
O72 . Gd2 . O101 . 145.7(4) yes
O73 . Gd2 . O101 . 125.9(3) yes
O72 . Gd2 . O102 . 94.4(3) yes
O73 . Gd2 . O102 . 68.3(3) yes
O101 . Gd2 . O102 . 59.8(3) yes
O72 . Gd2 . O111 . 132.4(4) yes
O73 . Gd2 . O111 . 142.4(4) yes
O101 . Gd2 . O111 . 76.0(3) yes
O102 . Gd2 . O111 . 133.2(4) yes
O2 . Gd3 . O9 . 62.7(4) yes
O2 . Gd3 . O29 . 153.6(4) yes
O9 . Gd3 . O29 . 141.1(3) yes
O2 . Gd3 . O31 . 80.6(4) yes
O9 . Gd3 . O31 . 143.0(4) yes
O29 . Gd3 . O31 . 75.6(4) yes
O2 . Gd3 . O82 . 69.5(4) yes
O9 . Gd3 . O82 . 74.8(4) yes
O29 . Gd3 . O82 . 120.9(4) yes
O31 . Gd3 . O82 . 89.4(4) yes
O2 . Gd3 . O83 . 108.5(5) yes
O9 . Gd3 . O83 . 117.8(4) yes
O29 . Gd3 . O83 . 73.2(4) yes
O31 . Gd3 . O83 . 68.6(4) yes
O82 . Gd3 . O83 . 48.5(5) yes
O2 . Gd3 . O92 . 78.7(5) yes
O9 . Gd3 . O92 . 105.4(4) yes
O29 . Gd3 . O92 . 82.1(5) yes
O31 . Gd3 . O92 . 68.7(4) yes
O82 . Gd3 . O92 . 144.0(5) yes
O2 . Gd3 . O101 . 119.6(3) yes
O9 . Gd3 . O101 . 71.6(3) yes
O29 . Gd3 . O101 . 73.1(3) yes
O31 . Gd3 . O101 . 136.4(4) yes
O82 . Gd3 . O101 . 132.8(3) yes
O2 . Gd3 . O102 . 131.9(4) yes
O9 . Gd3 . O102 . 74.3(3) yes
O29 . Gd3 . O102 . 74.3(3) yes
O31 . Gd3 . O102 . 136.4(4) yes
O82 . Gd3 . O102 . 79.9(4) yes
O83 . Gd3 . O92 . 134.6(5) yes
O83 . Gd3 . O101 . 127.4(4) yes
O92 . Gd3 . O101 . 77.6(4) yes
O83 . Gd3 . O102 . 72.9(4) yes
O92 . Gd3 . O102 . 135.6(4) yes
O101 . Gd3 . O102 . 59.9(3) yes
O323 1_455 Gd11 . O209 . 77.0(6) yes
O323 1_455 Gd11 . O211 . 71.8(5) yes
O209 . Gd11 . O211 . 77.6(6) yes
O323 1_455 Gd11 . O242 . 75.6(6) yes
O209 . Gd11 . O242 . 150.5(5) yes
O211 . Gd11 . O242 . 83.6(6) yes
O323 1_455 Gd11 . O249 . 113.8(5) yes
O209 . Gd11 . O249 . 141.3(5) yes
O211 . Gd11 . O249 . 140.8(6) yes
O242 . Gd11 . O249 . 62.3(4) yes
O323 1_455 Gd11 . O262 . 137.5(5) yes
O209 . Gd11 . O262 . 76.1(6) yes
O211 . Gd11 . O262 . 70.7(5) yes
O242 . Gd11 . O262 . 118.7(6) yes
O249 . Gd11 . O262 . 107.7(5) yes
O323 1_455 Gd11 . O263 . 133.7(6) yes
O209 . Gd11 . O263 . 125.8(5) yes
O211 . Gd11 . O263 . 75.2(6) yes
O242 . Gd11 . O263 . 69.2(5) yes
O249 . Gd11 . O263 . 74.9(5) yes
O323 1_455 Gd11 . O301 . 131.9(5) yes
O209 . Gd11 . O301 . 74.2(4) yes
O211 . Gd11 . O301 . 135.4(5) yes
O242 . Gd11 . O301 . 133.7(4) yes
O249 . Gd11 . O301 . 71.7(4) yes
O323 1_455 Gd11 . O302 . 75.8(4) yes
O209 . Gd11 . O302 . 74.7(4) yes
O211 . Gd11 . O302 . 141.2(5) yes
O242 . Gd11 . O302 . 108.7(4) yes
O249 . Gd11 . O302 . 72.8(4) yes
O262 . Gd11 . O263 . 50.9(6) yes
O262 . Gd11 . O301 . 69.4(4) yes
O263 . Gd11 . O301 . 94.4(5) yes
O262 . Gd11 . O302 . 126.4(5) yes
O263 . Gd11 . O302 . 143.6(5) yes
O301 . Gd11 . O302 . 59.9(3) yes
O222 . Gd12 . O229 . 62.2(5) yes
O222 . Gd12 . O249 . 156.0(6) yes
O229 . Gd12 . O249 . 140.0(5) yes
O222 . Gd12 . O251 . 83.5(6) yes
O229 . Gd12 . O251 . 145.5(5) yes
O249 . Gd12 . O251 . 74.5(5) yes
O222 . Gd12 . O272 . 65.5(5) yes
O229 . Gd12 . O272 . 80.0(5) yes
O249 . Gd12 . O272 . 119.4(4) yes
O251 . Gd12 . O272 . 82.5(5) yes
O222 . Gd12 . O273 . 110.6(5) yes
O229 . Gd12 . O273 . 116.6(4) yes
O249 . Gd12 . O273 . 70.9(4) yes
O251 . Gd12 . O273 . 70.2(5) yes
O272 . Gd12 . O273 . 48.6(4) yes
O222 . Gd12 . O301 . 119.1(5) yes
O229 . Gd12 . O301 . 72.8(4) yes
O249 . Gd12 . O301 . 72.4(4) yes
O251 . Gd12 . O301 . 133.2(5) yes
O272 . Gd12 . O301 . 143.1(4) yes
O222 . Gd12 . O302 . 129.7(5) yes
O229 . Gd12 . O302 . 71.9(4) yes
O249 . Gd12 . O302 . 74.1(4) yes
O251 . Gd12 . O302 . 137.0(5) yes
O272 . Gd12 . O302 . 88.2(4) yes
O222 . Gd12 . O311 . 74.6(6) yes
O229 . Gd12 . O311 . 100.4(5) yes
O249 . Gd12 . O311 . 89.5(5) yes
O251 . Gd12 . O311 . 72.0(5) yes
O272 . Gd12 . O311 . 134.6(5) yes
O273 . Gd12 . O301 . 125.8(3) yes
O273 . Gd12 . O302 . 72.3(4) yes
O301 . Gd12 . O302 . 60.1(3) yes
O273 . Gd12 . O311 . 140.8(5) yes
O301 . Gd12 . O311 . 75.6(4) yes
O302 . Gd12 . O311 . 135.6(4) yes
O202 . Gd13 . O209 . 61.4(5) yes
O202 . Gd13 . O229 . 157.7(5) yes
O209 . Gd13 . O229 . 140.8(5) yes
O202 . Gd13 . O231 . 81.7(6) yes
O209 . Gd13 . O231 . 142.9(6) yes
O229 . Gd13 . O231 . 76.2(6) yes
O202 . Gd13 . O282 . 94.4(5) yes
O209 . Gd13 . O282 . 112.1(5) yes
O229 . Gd13 . O282 . 76.4(5) yes
O231 . Gd13 . O282 . 72.4(6) yes
O202 . Gd13 . O283 . 64.4(4) yes
O209 . Gd13 . O283 . 65.0(4) yes
O229 . Gd13 . O283 . 118.4(5) yes
O231 . Gd13 . O283 . 104.2(5) yes
O282 . Gd13 . O283 . 48.0(5) yes
O202 . Gd13 . O291 . 74.7(6) yes
O209 . Gd13 . O291 . 89.9(6) yes
O229 . Gd13 . O291 . 102.1(6) yes
O231 . Gd13 . O291 . 75.6(7) yes
O282 . Gd13 . O291 . 147.4(6) yes
O202 . Gd13 . O301 . 126.7(4) yes
O209 . Gd13 . O301 . 72.8(4) yes
O229 . Gd13 . O301 . 71.8(4) yes
O231 . Gd13 . O301 . 140.6(6) yes
O282 . Gd13 . O301 . 78.2(3) yes
O202 . Gd13 . O302 . 125.6(5) yes
O209 . Gd13 . O302 . 75.6(4) yes
O229 . Gd13 . O302 . 72.5(4) yes
O231 . Gd13 . O302 . 129.5(5) yes
O282 . Gd13 . O302 . 133.6(3) yes
O283 . Gd13 . O291 . 138.5(6) yes
O283 . Gd13 . O301 . 72.7(3) yes
O291 . Gd13 . O301 . 133.1(5) yes
O283 . Gd13 . O302 . 125.3(4) yes
O291 . Gd13 . O302 . 73.6(6) yes
O301 . Gd13 . O302 . 60.0(3) yes
O113 . Cu1 . N118 . 84.0(5) yes
O113 . Cu1 . O121 . 176.0(5) yes
N118 . Cu1 . O121 . 97.9(5) yes
O113 . Cu1 . N128 . 96.4(5) yes
N118 . Cu1 . N128 . 164.3(8) yes
O121 . Cu1 . N128 . 82.7(5) yes
O113 . Cu1 . O131 . 88.5(6) yes
N118 . Cu1 . O131 . 97.2(6) yes
O121 . Cu1 . O131 . 87.8(5) yes
N128 . Cu1 . O131 . 98.5(7) yes
O313 . Cu11 . N318 . 83.8(6) yes
O313 . Cu11 . O321 . 170.1(9) yes
N318 . Cu11 . O321 . 94.8(7) yes
O313 . Cu11 . N328 . 96.2(7) yes
N318 . Cu11 . N328 . 167.6(9) yes
O321 . Cu11 . N328 . 83.1(7) yes
O313 . Cu11 . O331 . 91.1(6) yes
N318 . Cu11 . O331 . 89.1(6) yes
O321 . Cu11 . O331 . 98.7(7) yes
N328 . Cu11 . O331 . 103.3(8) yes
O2 . C1 . H11 . 111.1 no
O2 . C1 . H13 . 110.0 no
H11 . C1 . H13 . 109.2 no
O2 . C1 . H12 . 107.6 no
H11 . C1 . H12 . 109.2 no
H13 . C1 . H12 . 109.8 no
Gd3 . O2 . C1 . 124.2(12) yes
Gd3 . O2 . C3 . 116.4(9) yes
C1 . O2 . C3 . 117.6(15) yes
O2 . C3 . C4 . 125.4(15) yes
O2 . C3 . C8 . 113.2(13) yes
C4 . C3 . C8 . 121.3(16) yes
C3 . C4 . C5 . 118(2) yes
C3 . C4 . H41 . 120.8 no
C5 . C4 . H41 . 121.4 no
C4 . C5 . C6 . 121(2) yes
C4 . C5 . H51 . 120.6 no
C6 . C5 . H51 . 118.7 no
C5 . C6 . C7 . 122.9(17) yes
C5 . C6 . H61 . 117.9 no
C7 . C6 . H61 . 119.2 no
C6 . C7 . C8 . 115.1(16) yes
C6 . C7 . C10 . 112.9(18) yes
C8 . C7 . C10 . 131.9(17) yes
C3 . C8 . C7 . 122.2(15) yes
C3 . C8 . O9 . 117.8(13) yes
C7 . C8 . O9 . 120.0(15) yes
C8 . O9 . Gd3 . 126.8(10) yes
C8 . O9 . Gd1 . 134.6(9) yes
Gd3 . O9 . Gd1 . 98.2(3) yes
C7 . C10 . O11 . 125(2) yes
C7 . C10 . H101 . 119.8 no
O11 . C10 . H101 . 115.2 no
Gd1 . O11 . C10 . 133.0(16) yes
O22 . C21 . H211 . 109.7 no
O22 . C21 . H212 . 111.0 no
H211 . C21 . H212 . 109.5 no
O22 . C21 . H213 . 107.7 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
Gd2 . O22 . C21 . 126.2(16) yes
Gd2 . O22 . C23 . 119.2(10) yes
C21 . O22 . C23 . 114.6(17) yes
O22 . C23 . C24 . 124.1(19) yes
O22 . C23 . C28 . 111.2(15) yes
C24 . C23 . C28 . 124.6(20) yes
C23 . C24 . C25 . 119.4(20) yes
C23 . C24 . H241 . 123.5 no
C25 . C24 . H241 . 117.1 no
C24 . C25 . C26 . 116.4(18) yes
C24 . C25 . H251 . 123.8 no
C26 . C25 . H251 . 119.7 no
C25 . C26 . C27 . 123(2) yes
C25 . C26 . H261 . 118.5 no
C27 . C26 . H261 . 118.0 no
C26 . C27 . C28 . 117.2(17) yes
C26 . C27 . C30 . 119.3(19) yes
C28 . C27 . C30 . 123.4(14) yes
C27 . C28 . C23 . 118.7(14) yes
C27 . C28 . O29 . 120.0(13) yes
C23 . C28 . O29 . 121.0(16) yes
C28 . O29 . Gd2 . 125.3(10) yes
C28 . O29 . Gd3 . 135.5(10) yes
Gd2 . O29 . Gd3 . 99.1(3) yes
C27 . C30 . O31 . 136(2) yes
C27 . C30 . H301 . 114.5 no
O31 . C30 . H301 . 109.4 no
Gd3 . O31 . C30 . 128.7(16) yes
O42 . C41 . H413 . 109.5 no
O42 . C41 . H411 . 113.7 no
H413 . C41 . H411 . 107.0 no
O42 . C41 . H412 . 109.6 no
H413 . C41 . H412 . 107.7 no
H411 . C41 . H412 . 109.2 no
Gd1 . O42 . C41 . 133.1(19) yes
Gd1 . O42 . C43 . 110.7(11) yes
C41 . O42 . C43 . 115.6(19) yes
O42 . C43 . C44 . 127(2) yes
O42 . C43 . C48 . 113(2) yes
C44 . C43 . C48 . 118(3) yes
C43 . C44 . C45 . 111(2) yes
C43 . C44 . H441 . 119.0 no
C45 . C44 . H441 . 130.3 no
C44 . C45 . C46 . 127(3) yes
C44 . C45 . H451 . 111.2 no
C46 . C45 . H451 . 121.8 no
C45 . C46 . C47 . 122(3) yes
C45 . C46 . H461 . 120.5 no
C47 . C46 . H461 . 117.3 no
C46 . C47 . C48 . 114(3) yes
C46 . C47 . C50 . 119(3) yes
C48 . C47 . C50 . 127(2) yes
C47 . C48 . C43 . 127(2) yes
C47 . C48 . O49 . 115.2(17) yes
C43 . C48 . O49 . 118(2) yes
C48 . O49 . Gd1 . 127.3(11) yes
C48 . O49 . Gd2 . 133.5(11) yes
Gd1 . O49 . Gd2 . 99.2(5) yes
C47 . C50 . Gd2 . 101.1(17) yes
C47 . C50 . O51 . 135(3) yes
Gd2 . C50 . O51 . 33.5(14) yes
C47 . C50 . H501 . 113.6 no
Gd2 . C50 . H501 . 145.3 no
O51 . C50 . H501 . 111.8 no
Gd2 . O51 . C50 . 132.1(20) yes
O62 . N61 . O63 . 119.4(12) yes
O62 . N61 . O64 . 121.5(16) yes
O63 . N61 . O64 . 119.0(15) yes
Gd1 . O62 . N61 . 97.3(9) yes
Gd1 . O63 . N61 . 94.2(8) yes
O72 . N71 . O73 . 116.8(12) yes
O72 . N71 . O74 . 121.5(17) yes
O73 . N71 . O74 . 121.7(15) yes
Gd2 . O72 . N71 . 103.2(10) yes
Gd2 . O73 . N71 . 93.2(8) yes
O82 . N81 . O83 . 112.1(13) yes
O82 . N81 . O84 . 125.7(17) yes
O83 . N81 . O84 . 122.2(16) yes
Gd3 . O82 . N81 . 100.6(10) yes
Gd3 . O83 . N81 . 98.5(9) yes
O92 . N91 . O93 . 122.1(15) yes
O92 . N91 . O94 . 113.7(17) yes
O93 . N91 . O94 . 124.1(16) yes
Gd3 . O92 . N91 . 121.1(10) yes
Gd3 . O101 . Gd2 . 96.4(3) yes
Gd3 . O101 . Gd1 . 97.3(3) yes
Gd2 . O101 . Gd1 . 99.1(3) yes
Gd3 . O101 . H1011 . 119.7 no
Gd2 . O101 . H1011 . 119.9 no
Gd1 . O101 . H1011 . 119.4 no
Gd1 . O102 . Gd2 . 97.5(3) yes
Gd1 . O102 . Gd3 . 96.9(3) yes
Gd2 . O102 . Gd3 . 96.7(3) yes
Gd1 . O102 . H1021 . 119.8 no
Gd2 . O102 . H1021 . 119.4 no
Gd3 . O102 . H1021 . 121.2 no
Gd2 . O111 . C112 . 139.9(11) yes
O111 . C112 . O113 . 123.9(14) yes
O111 . C112 . C114 . 119.9(14) yes
O113 . C112 . C114 . 116.0(12) yes
C112 . O113 . Cu1 . 115.3(8) yes
C112 . C114 . C115 . 107.2(12) yes
C112 . C114 . N118 . 109.0(13) yes
C115 . C114 . N118 . 117.0(16) yes
C112 . C114 . H1141 . 109.3 no
C115 . C114 . H1141 . 105.8 no
N118 . C114 . H1141 . 108.3 no
C114 . C115 . C116 . 113.6(16) yes
C114 . C115 . C117 . 107.2(15) yes
C116 . C115 . C117 . 114.6(20) yes
C114 . C115 . H1151 . 108.5 no
C116 . C115 . H1151 . 103.9 no
C117 . C115 . H1151 . 108.7 no
C115 . C116 . H1161 . 112.1 no
C115 . C116 . H1163 . 108.5 no
H1161 . C116 . H1163 . 107.9 no
C115 . C116 . H1162 . 109.9 no
H1161 . C116 . H1162 . 109.5 no
H1163 . C116 . H1162 . 108.9 no
C115 . C117 . H1172 . 106.4 no
C115 . C117 . H1171 . 112.5 no
H1172 . C117 . H1171 . 108.9 no
C115 . C117 . H1173 . 111.0 no
H1172 . C117 . H1173 . 108.5 no
H1171 . C117 . H1173 . 109.4 no
C114 . N118 . Cu1 . 112.2(11) yes
C114 . N118 . H1181 . 109.4 no
Cu1 . N118 . H1181 . 109.4 no
C114 . N118 . H1182 . 108.6 no
Cu1 . N118 . H1182 . 109.0 no
H1181 . N118 . H1182 . 108.1 no
Cu1 . O121 . C122 . 115.4(9) yes
O121 . C122 . O123 . 123.9(14) yes
O121 . C122 . C124 . 117.4(13) yes
O123 . C122 . C124 . 118.7(15) yes
Gd1 1_655 O123 . C122 . 144.9(11) yes
C122 . C124 . C125 . 112.4(20) yes
C122 . C124 . N128 . 111.1(16) yes
C125 . C124 . N128 . 107(2) yes
C122 . C124 . H1241 . 107.4 no
C125 . C124 . H1241 . 113.8 no
N128 . C124 . H1241 . 104.6 no
C124 . C125 . C126 . 115(2) yes
C124 . C125 . C127 . 102(3) yes
C126 . C125 . C127 . 131(3) yes
C124 . C125 . H1251 . 101.2 no
C126 . C125 . H1251 . 97.3 no
C127 . C125 . H1251 . 106.1 no
C125 . C126 . H1261 . 110.1 no
C125 . C126 . H1262 . 109.0 no
H1261 . C126 . H1262 . 109.5 no
C125 . C126 . H1263 . 109.3 no
H1261 . C126 . H1263 . 109.5 no
H1262 . C126 . H1263 . 109.5 no
C125 . C127 . H1272 . 106.4 no
C125 . C127 . H1273 . 118.5 no
H1272 . C127 . H1273 . 107.1 no
C125 . C127 . H1271 . 107.6 no
H1272 . C127 . H1271 . 109.7 no
H1273 . C127 . H1271 . 107.4 no
C124 . N128 . Cu1 . 109.0(11) yes
C124 . N128 . H1281 . 110.3 no
Cu1 . N128 . H1281 . 110.4 no
C124 . N128 . H1282 . 109.3 no
Cu1 . N128 . H1282 . 109.7 no
H1281 . N128 . H1282 . 108.2 no
Cu1 . O131 . C132 . 128.0(14) yes
Cu1 . O131 . H1313 . 107.8 no
C132 . O131 . H1313 . 118.0 no
O131 . C132 . H1321 . 107.2 no
O131 . C132 . H1322 . 105.5 no
H1321 . C132 . H1322 . 109.3 no
O131 . C132 . H1323 . 116.9 no
H1321 . C132 . H1323 . 109.0 no
H1322 . C132 . H1323 . 108.8 no
O202 . C201 . H2011 . 106.2 no
O202 . C201 . H2012 . 106.2 no
H2011 . C201 . H2012 . 108.0 no
O202 . C201 . H2013 . 117.6 no
H2011 . C201 . H2013 . 110.1 no
H2012 . C201 . H2013 . 108.4 no
Gd13 . O202 . C201 . 129.1(15) yes
Gd13 . O202 . C203 . 119.4(13) yes
C201 . O202 . C203 . 110.3(18) yes
O202 . C203 . C204 . 128(2) yes
O202 . C203 . C208 . 111.6(18) yes
C204 . C203 . C208 . 121(2) yes
C203 . C204 . C205 . 117(2) yes
C203 . C204 . H2041 . 121.0 no
C205 . C204 . H2041 . 122.0 no
C204 . C205 . C206 . 124.4(18) yes
C204 . C205 . H2051 . 117.8 no
C206 . C205 . H2051 . 117.8 no
C205 . C206 . C207 . 118(2) yes
C205 . C206 . H2061 . 121.9 no
C207 . C206 . H2061 . 119.9 no
C206 . C207 . C208 . 119(2) yes
C206 . C207 . C210 . 113(2) yes
C208 . C207 . C210 . 128.7(17) yes
C207 . C208 . C203 . 120.8(17) yes
C207 . C208 . O209 . 121.6(19) yes
C203 . C208 . O209 . 117.6(20) yes
C208 . O209 . Gd13 . 129.4(15) yes
C208 . O209 . Gd11 . 131.5(14) yes
Gd13 . O209 . Gd11 . 98.2(4) yes
C207 . C210 . O211 . 126(2) yes
C207 . C210 . H2101 . 117.0 no
O211 . C210 . H2101 . 116.6 no
Gd11 . O211 . C210 . 133(2) yes
O222 . C221 . H2212 . 104.0 no
O222 . C221 . H2213 . 116.2 no
H2212 . C221 . H2213 . 108.5 no
O222 . C221 . H2211 . 109.4 no
H2212 . C221 . H2211 . 108.7 no
H2213 . C221 . H2211 . 109.7 no
Gd12 . O222 . C221 . 131.6(17) yes
Gd12 . O222 . C223 . 120.2(13) yes
C221 . O222 . C223 . 107.8(18) yes
O222 . C223 . C224 . 128(2) yes
O222 . C223 . C228 . 107.7(19) yes
C224 . C223 . C228 . 124(3) yes
C223 . C224 . C225 . 120(2) yes
C223 . C224 . H2241 . 121.7 no
C225 . C224 . H2241 . 118.8 no
C224 . C225 . C226 . 121(2) yes
C224 . C225 . H2251 . 118.6 no
C226 . C225 . H2251 . 119.8 no
C225 . C226 . C227 . 119(2) yes
C225 . C226 . H2261 . 122.0 no
C227 . C226 . H2261 . 119.3 no
C226 . C227 . C228 . 115.2(18) yes
C226 . C227 . C230 . 118(3) yes
C228 . C227 . C230 . 126(2) yes
C223 . C228 . C227 . 121.0(18) yes
C223 . C228 . O229 . 119.2(18) yes
C227 . C228 . O229 . 119.9(15) yes
C228 . O229 . Gd13 . 132.3(11) yes
C228 . O229 . Gd12 . 127.7(11) yes
Gd13 . O229 . Gd12 . 99.8(5) yes
C227 . C230 . O231 . 132(4) yes
C227 . C230 . H2301 . 115.3 no
O231 . C230 . H2301 . 112.6 no
Gd13 . O231 . C230 . 133(3) yes
O242 . C241 . H2411 . 105.1 no
O242 . C241 . H2413 . 107.7 no
H2411 . C241 . H2413 . 110.0 no
O242 . C241 . H2412 . 115.7 no
H2411 . C241 . H2412 . 109.1 no
H2413 . C241 . H2412 . 109.2 no
Gd11 . O242 . C241 . 128.9(17) yes
Gd11 . O242 . C243 . 122.2(11) yes
C241 . O242 . C243 . 108.8(19) yes
O242 . C243 . C244 . 127.4(17) yes
O242 . C243 . C248 . 108.9(16) yes
C244 . C243 . C248 . 123.7(19) yes
C243 . C244 . C245 . 116.3(19) yes
C243 . C244 . H2441 . 120.9 no
C245 . C244 . H2441 . 122.7 no
C244 . C245 . C246 . 120.4(20) yes
C244 . C245 . H2451 . 116.7 no
C246 . C245 . H2451 . 122.5 no
C245 . C246 . C247 . 122(2) yes
C245 . C246 . H2461 . 117.6 no
C247 . C246 . H2461 . 119.9 no
C246 . C247 . C248 . 120.5(18) yes
C246 . C247 . C250 . 110.5(18) yes
C248 . C247 . C250 . 128.4(19) yes
C243 . C248 . C247 . 115.2(16) yes
C243 . C248 . O249 . 120(2) yes
C247 . C248 . O249 . 123.0(18) yes
C248 . O249 . Gd11 . 125.8(12) yes
C248 . O249 . Gd12 . 130.8(11) yes
Gd11 . O249 . Gd12 . 99.6(4) yes
C247 . C250 . O251 . 118(2) yes
C247 . C250 . H2501 . 122.3 no
O251 . C250 . H2501 . 119.8 no
Gd12 . O251 . C250 . 139.4(18) yes
O262 . N261 . O263 . 116.3(17) yes
O262 . N261 . O264 . 124.7(19) yes
O263 . N261 . O264 . 118(3) yes
Gd11 . O262 . N261 . 94.0(11) yes
Gd11 . O263 . N261 . 98.6(15) yes
O272 . N271 . O273 . 117.0(14) yes
O272 . N271 . O274 . 121.4(16) yes
O273 . N271 . O274 . 121.6(17) yes
Gd12 . O272 . N271 . 101.1(10) yes
Gd12 . O273 . N271 . 93.2(10) yes
O282 . N281 . O283 . 119.8(5) yes
O282 . N281 . O284 . 120.3(5) yes
O283 . N281 . O284 . 119.9(7) yes
Gd13 . O282 . N281 . 99.2(7) yes
Gd13 . O283 . N281 . 92.4(7) yes
Gd13 . O291 . H2911 . 107.1 no
Gd13 . O301 . Gd12 . 97.7(4) yes
Gd13 . O301 . Gd11 . 96.1(3) yes
Gd12 . O301 . Gd11 . 98.8(3) yes
Gd13 . O301 . H3011 . 118.7 no
Gd12 . O301 . H3011 . 120.1 no
Gd11 . O301 . H3011 . 120.3 no
Gd11 . O302 . Gd12 . 96.1(4) yes
Gd11 . O302 . Gd13 . 95.8(4) yes
Gd12 . O302 . Gd13 . 98.4(4) yes
Gd11 . O302 . H3021 . 119.4 no
Gd12 . O302 . H3021 . 119.7 no
Gd13 . O302 . H3021 . 121.8 no
Gd12 . O311 . C312 . 143.6(11) yes
O311 . C312 . O313 . 125.5(16) yes
O311 . C312 . C314 . 116.8(16) yes
O313 . C312 . C314 . 117.6(17) yes
C312 . O313 . Cu11 . 115.7(11) yes
C312 . C314 . C315 . 110.9(15) yes
C312 . C314 . N318 . 107.3(13) yes
C315 . C314 . N318 . 115.4(19) yes
C312 . C314 . H3141 . 107.1 no
C315 . C314 . H3141 . 109.2 no
N318 . C314 . H3141 . 106.5 no
C314 . C315 . C316 . 108.6(18) yes
C314 . C315 . C317 . 115.0(18) yes
C316 . C315 . C317 . 106(3) yes
C314 . C315 . H3151 . 107.7 no
C316 . C315 . H3151 . 108.6 no
C317 . C315 . H3151 . 110.6 no
C315 . C316 . H3161 . 110.5 no
C315 . C316 . H3163 . 108.6 no
H3161 . C316 . H3163 . 107.1 no
C315 . C316 . H3162 . 111.6 no
H3161 . C316 . H3162 . 110.8 no
H3163 . C316 . H3162 . 108.0 no
C315 . C317 . H3172 . 113.5 no
C315 . C317 . H3171 . 106.3 no
H3172 . C317 . H3171 . 108.5 no
C315 . C317 . H3173 . 112.2 no
H3172 . C317 . H3173 . 108.1 no
H3171 . C317 . H3173 . 108.0 no
C314 . N318 . Cu11 . 111.6(11) yes
C314 . N318 . H3181 . 109.8 no
Cu11 . N318 . H3181 . 109.4 no
C314 . N318 . H3182 . 109.3 no
Cu11 . N318 . H3182 . 108.9 no
H3181 . N318 . H3182 . 107.8 no
Cu11 . O321 . C322 . 116.1(15) yes
O321 . C322 . O323 . 125(2) yes
O321 . C322 . C324 . 117.2(17) yes
O323 . C322 . C324 . 118(2) yes
Gd11 1_655 O323 . C322 . 137.3(14) yes
C322 . C324 . C325 . 110.5(20) yes
C322 . C324 . N328 . 110.4(18) yes
C325 . C324 . N328 . 110.8(18) yes
C322 . C324 . H3241 . 106.2 no
C325 . C324 . H3241 . 107.0 no
N328 . C324 . H3241 . 111.8 no
C324 . C325 . C326 . 118(2) yes
C324 . C325 . C327 . 114(2) yes
C326 . C325 . C327 . 109(3) yes
C324 . C325 . H3251 . 108.7 no
C326 . C325 . H3251 . 99.6 no
C327 . C325 . H3251 . 105.6 no
C325 . C326 . H3262 . 115.8 no
C325 . C326 . H3261 . 110.9 no
H3262 . C326 . H3261 . 109.4 no
C325 . C326 . H3263 . 101.8 no
H3262 . C326 . H3263 . 109.1 no
H3261 . C326 . H3263 . 109.6 no
C325 . C327 . H3272 . 113.3 no
C325 . C327 . H3273 . 107.9 no
H3272 . C327 . H3273 . 108.9 no
C325 . C327 . H3271 . 110.5 no
H3272 . C327 . H3271 . 107.7 no
H3273 . C327 . H3271 . 108.5 no
C324 . N328 . Cu11 . 108.6(14) yes
C324 . N328 . H3281 . 110.2 no
Cu11 . N328 . H3281 . 110.5 no
C324 . N328 . H3282 . 109.8 no
Cu11 . N328 . H3282 . 110.2 no
H3281 . N328 . H3282 . 107.4 no
Cu11 . O331 . H3311 . 154.9 no
Cu11 . O331 . H3312 . 98.7 no
H3311 . O331 . H3312 . 106.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C4 . H41 . O72 2_545 159 0.95 2.38 3.29(3) yes
C46 . H461 . O82 2_555 132 0.98 2.58 3.31(3) yes
C127 . H1271 . C204 2_545 137 0.97 2.55 3.32(3) yes
C204 . H2041 . O63 2_555 157 0.95 2.58 3.48(3) yes
C224 . H2241 . O83 2_556 145 0.96 2.55 3.38(3) yes
C250 . H2501 . O62 1_556 159 0.94 2.47 3.37(3) yes
O102 . H1021 . O121 1_455 145 0.96 1.94 2.79(3) yes
O101 . H1011 . O113 . 145 0.96 1.91 2.76(3) yes
O301 . H3011 . O313 . 142 0.96 2.09 2.91(3) yes
O302 . H3021 . O321 1_455 129 0.96 2.59 3.28(3) yes
N128 . H1281 . O63 . 139.3 0.951 2.452 3.23(3) yes
N128 . H1281 . O64 . 160.3 0.951 2.335 3.25(3) yes
N128 . H1282 . O93 . 131.4 0.96 2.400 3.12(3) yes
N118 . H1181 . O73 1_655 162.0 0.954 2.422 3.34(3) yes
N118 . H1181 . O74 1_655 144.3 0.954 2.394 3.22(3) yes
N318 . H3181 . O273 1_655 160.1 0.955 2.538 3.45(3) yes
N318 . H3181 . O274 1_655 146.8 0.955 2.392 3.23(3) yes
N328 . H3281 . O284 . 170.5 0.96 2.491 3.44(3) yes
N328 . H3282 . O264 . 148.2 0.97 2.25 3.11(3) yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 15/10/10 at 16:35:56
#
#LIST 12
BLOCK SCALE X'S, U'S
CONT ENANTIO
RIDE C ( 1,X'S) H ( 11,X'S) H ( 13,X'S) H ( 12,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 10,X'S) H ( 101,X'S)
RIDE C ( 21,X'S) H ( 212,X'S) H ( 211,X'S) H ( 213,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 41,X'S) H ( 413,X'S) H ( 411,X'S) H ( 412,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
RIDE C ( 46,X'S) H ( 461,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE O ( 101,X'S) H (1011,X'S)
RIDE O ( 102,X'S) H (1021,X'S)
RIDE C ( 114,X'S) H (1141,X'S)
RIDE C ( 115,X'S) H (1151,X'S)
RIDE C ( 116,X'S) H (1161,X'S) H (1163,X'S) H (1162,X'S)
RIDE C ( 117,X'S) H (1172,X'S) H (1171,X'S) H (1173,X'S)
RIDE C ( 124,X'S) H (1241,X'S)
RIDE C ( 125,X'S) H (1251,X'S)
RIDE C ( 126,X'S) H (1262,X'S) H (1261,X'S) H (1263,X'S)
RIDE C ( 127,X'S) H (1272,X'S) H (1273,X'S) H (1271,X'S)
RIDE O ( 131,X'S) H (1313,X'S)
RIDE C ( 132,X'S) H (1321,X'S) H (1322,X'S) H (1323,X'S)
RIDE C ( 201,X'S) H (2011,X'S) H (2012,X'S) H (2013,X'S)
RIDE C ( 204,X'S) H (2041,X'S)
RIDE C ( 205,X'S) H (2051,X'S)
RIDE C ( 206,X'S) H (2061,X'S)
RIDE C ( 210,X'S) H (2101,X'S)
RIDE C ( 221,X'S) H (2212,X'S) H (2213,X'S) H (2211,X'S)
RIDE C ( 224,X'S) H (2241,X'S)
RIDE C ( 225,X'S) H (2251,X'S)
RIDE C ( 226,X'S) H (2261,X'S)
RIDE C ( 230,X'S) H (2301,X'S)
RIDE C ( 241,X'S) H (2411,X'S) H (2413,X'S) H (2412,X'S)
RIDE C ( 244,X'S) H (2441,X'S)
RIDE C ( 245,X'S) H (2451,X'S)
RIDE C ( 246,X'S) H (2461,X'S)
RIDE C ( 250,X'S) H (2501,X'S)
RIDE O ( 291,X'S) H (2911,X'S)
RIDE O ( 301,X'S) H (3011,X'S)
RIDE O ( 302,X'S) H (3021,X'S)
RIDE C ( 314,X'S) H (3141,X'S)
RIDE C ( 315,X'S) H (3151,X'S)
RIDE C ( 316,X'S) H (3161,X'S) H (3163,X'S) H (3162,X'S)
RIDE C ( 317,X'S) H (3172,X'S) H (3171,X'S) H (3173,X'S)
RIDE C ( 324,X'S) H (3241,X'S)
RIDE C ( 325,X'S) H (3251,X'S)
RIDE C ( 326,X'S) H (3262,X'S) H (3261,X'S) H (3263,X'S)
RIDE C ( 327,X'S) H (3272,X'S) H (3273,X'S) H (3271,X'S)
RIDE O ( 331,X'S) H (3311,X'S) H (3312,X'S)
EQUIV C(7,U'S) UNTIL C(8)
EQUIV C(27,U'S) UNTIL C(28)
EQUIV C(48,U'S) UNTIL O(49)
EQUIV C(201,U'S) UNTIL O(202)
EQUIV N(281,U'S) UNTIL O(284)
EQUIV N(328,U'S) UNTIL O(331)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 15/10/10 at 16:35:56
#
#LIST 16
NO
DISTANCE 1.250000 , 0.020000 = N(281) TO O(282)
DISTANCE 1.250000 , 0.020000 = N(281) TO O(283)
DISTANCE 1.250000 , 0.020000 = N(281) TO O(284)
DISTANCE 1.400000 , 0.020000 = C(201) TO O(202)
DISTANCE 1.450000 , 0.020000 = C(125) TO C(127)
PLANAR 0.010000 N(281) O(282) O(283) O(284)
ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(283)
ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(284)
U(IJ)'S 0.0, 0.010000 = C(21) TO O(22)
U(IJ)'S 0.0, 0.010000 = C(24) TO C(25)
U(IJ)'S 0.0, 0.010000 = C(41) TO O(42)
U(IJ)'S 0.0, 0.010000 = O(42) TO C(43)
U(IJ)'S 0.0, 0.010000 = C(43) TO C(44)
U(IJ)'S 0.0, 0.010000 = C(44) TO C(45)
U(IJ)'S 0.0, 0.010000 = C(45) TO C(46)
U(IJ)'S 0.0, 0.010000 = C(46) TO C(47)
U(IJ)'S 0.0, 0.010000 = C(50) TO O(51)
U(IJ)'S 0.0, 0.010000 = C(124) TO C(125)
U(IJ)'S 0.0, 0.010000 = C(125) TO C(126)
U(IJ)'S 0.0, 0.010000 = C(126) TO C(127)
U(IJ)'S 0.0, 0.010000 = O(202) TO C(203)
U(IJ)'S 0.0, 0.010000 = C(204) TO C(205)
U(IJ)'S 0.0, 0.010000 = O(209) TO C(210)
U(IJ)'S 0.0, 0.010000 = C(210) TO O(211)
U(IJ)'S 0.0, 0.010000 = C(221) TO O(222)
U(IJ)'S 0.0, 0.010000 = O(222) TO C(223)
U(IJ)'S 0.0, 0.010000 = C(224) TO C(225)
U(IJ)'S 0.0, 0.010000 = N(261) TO O(262)
U(IJ)'S 0.0, 0.010000 = O(284) TO O(291)
U(IJ)'S 0.0, 0.010000 = O(321) TO C(322)
U(IJ)'S 0.0, 0.010000 = GD(13) TO O(282)
U(IJ)'S 0.0, 0.010000 = GD(13) TO O(202)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
U(IJ)'S 0.0, 0.010000 = GD(2) TO O(51)
END
;

# Attachment 'web_deposit_cif_file_2_Pilet_1305298422.
#publication_GN90x_CuDy3_D.cif'

data_1a
_database_code_depnum_ccdc_archive 'CCDC 825781'
#TrackingRef 'web_deposit_cif_file_2_Pilet_1305298422.
#publication_GN90x_CuDy3_D.cif'
_audit_creation_date             10-10-15
_audit_creation_method           CRYSTALS_ver_14.11

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   11.259(5)
_cell_length_b                   24.017(5)
_cell_length_c                   20.506(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.793(5)
_cell_angle_gamma                90
_cell_volume                     5428(3)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Dy -0.1892 4.4098 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740
4.2973 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C68 H92 Cu2 Dy6 N12 O50
# Dc = 1.82 Fooo = 2940.00 Mu = 45.49 M = 2979.62
# Found Formula = C69 H93 Cu2 Dy6 N11 O54
# Dc = 1.86 FOOO = 2940.00 Mu = 45.54 M = 3042.64

_chemical_formula_sum            'C69 H93 Cu2 Dy6 N11 O54'
_chemical_formula_moiety         'C69 H93 Cu2 Dy6 N11 O54'
_chemical_compound_source        ?
_chemical_formula_weight         3042.64

_cell_measurement_reflns_used    15147
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    110

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.162
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_max          0.299

_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             2940
_exptl_absorpt_coefficient_mu    4.554

# Sheldrick geometric approximatio 0.44 0.48
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  0.48
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      110
_diffrn_reflns_number            28776
_reflns_number_total             20498
_diffrn_reflns_av_R_equivalents  0.040
# Number of reflections without Friedels Law is 20498
# Number of reflections with Friedels Law is 13215
# Theoretical number of reflections is about 15008

_diffrn_reflns_theta_min         3.419
_diffrn_reflns_theta_max         29.491
_diffrn_measured_fraction_theta_max 0.854

_diffrn_reflns_theta_full        26.247
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -32
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.49
_refine_diff_density_max         2.16

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         14613
_refine_ls_number_restraints     269
_refine_ls_number_parameters     1280
_oxford_refine_ls_R_factor_ref   0.0542
_refine_ls_wR_factor_ref         0.0576
_refine_ls_goodness_of_fit_ref   1.0794
_refine_ls_shift/su_max          0.0010250
_refine_ls_shift/su_mean         0.0000270

# The values computed from all data
_oxford_reflns_number_all        20461
_refine_ls_R_factor_all          0.0765
_refine_ls_wR_factor_all         0.0723

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                16065
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_gt          0.0602

_refine_ls_abs_structure_Flack   0.959(17)
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
10.1 -6.36 6.51
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Oxford Diffraction, (2002). CrysAlis RED.

Oxford Diffraction, (2002). Xcalibur User Manual.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Dy1 Dy -0.01640(5) -0.35706(7) 0.09618(3) 0.0330 1.0000 Uani . . . . . .
Dy2 Dy -0.11737(6) -0.41214(7) -0.06533(3) 0.0363 1.0000 Uani . . . . . .
Dy3 Dy -0.09206(5) -0.26753(7) -0.04108(3) 0.0328 1.0000 Uani . . . . . .
Dy11 Dy 0.07722(7) -0.55465(7) -0.44213(4) 0.0500 1.0000 Uani . . . . . .
Dy12 Dy -0.01319(6) -0.61135(7) -0.60287(3) 0.0432 1.0000 Uani . . . . . .
Dy13 Dy 0.06510(8) -0.69961(7) -0.46221(5) 0.0595 1.0000 Uani . . . . . .
Cu1 Cu -0.57086(13) -0.35497(11) 0.00257(9) 0.0435 1.0000 Uani . . . . . .
Cu11 Cu -0.46375(18) -0.57344(16) -0.50931(10) 0.0839 1.0000 Uani D . . . . .
C1 C -0.1737(17) -0.1267(7) -0.0119(9) 0.0617 1.0000 Uani . . . . . .
O2 O -0.0947(10) -0.1695(6) 0.0139(6) 0.0604 1.0000 Uani . . . . . .
C3 C -0.0284(14) -0.1668(7) 0.0782(9) 0.0487 1.0000 Uani . . . . . .
C4 C -0.0001(15) -0.1165(7) 0.1151(9) 0.0542 1.0000 Uani . . . . . .
C5 C 0.0599(18) -0.1201(10) 0.1806(10) 0.0717 1.0000 Uani . U . . . .
C6 C 0.0813(17) -0.1694(10) 0.2117(10) 0.0657 1.0000 Uani . U . . . .
C7 C 0.0499(14) -0.2224(9) 0.1784(8) 0.0516 1.0000 Uani . U . . . .
C8 C -0.0041(10) -0.2176(6) 0.1090(7) 0.0281 1.0000 Uani . U . . . .
O9 O -0.0316(7) -0.2633(5) 0.0735(4) 0.0335 1.0000 Uani . U . . . .
C10 C 0.0682(14) -0.2691(10) 0.2174(9) 0.0628 1.0000 Uani . U . . . .
O11 O 0.0425(10) -0.3146(6) 0.2015(5) 0.0641 1.0000 Uani . U . . . .
C21 C -0.173(2) -0.4680(10) -0.2258(12) 0.0905 1.0000 Uani . U . . . .
O22 O -0.1758(12) -0.4209(7) -0.1898(7) 0.0751 1.0000 Uani . U . . . .
C23 C -0.2097(11) -0.3743(7) -0.2290(8) 0.0400 1.0000 Uani . . . . . .
C24 C -0.2553(17) -0.3735(10) -0.2956(9) 0.0688 1.0000 Uani . U . . . .
C25 C -0.2797(18) -0.3199(10) -0.3279(9) 0.0697 1.0000 Uani . U . . . .
C26 C -0.2585(15) -0.2739(9) -0.2920(8) 0.0604 1.0000 Uani . . . . . .
C27 C -0.2135(11) -0.2761(7) -0.2222(7) 0.0421 1.0000 Uani . U . . . .
C28 C -0.1905(10) -0.3267(6) -0.1920(7) 0.0312 1.0000 Uani . U . . . .
O29 O -0.1513(8) -0.3304(4) -0.1256(5) 0.0369 1.0000 Uani . U . . . .
C30 C -0.1904(13) -0.2245(9) -0.1916(9) 0.0608 1.0000 Uani . . . . . .
O31 O -0.1465(12) -0.2109(5) -0.1352(5) 0.0609 1.0000 Uani . . . . . .
C41 C 0.201(3) -0.4461(16) 0.2089(14) 0.1398 1.0000 Uani . . . . . .
O42 O 0.0990(13) -0.4443(7) 0.1550(7) 0.0875 1.0000 Uani . U . . . .
C43 C 0.032(2) -0.5001(11) 0.1308(11) 0.0829 1.0000 Uani . U . . . .
C44 C 0.055(2) -0.5522(11) 0.1594(12) 0.0896 1.0000 Uani . U . . . .
C45 C -0.022(2) -0.5975(10) 0.1242(13) 0.0907 1.0000 Uani . U . . . .
C46 C -0.096(2) -0.5910(10) 0.0683(13) 0.0862 1.0000 Uani . U . . . .
C47 C -0.100(2) -0.5421(9) 0.0376(12) 0.0708 1.0000 Uani . U . . . .
C48 C -0.0365(16) -0.4943(8) 0.0719(9) 0.0541 1.0000 Uani . U . . . .
O49 O -0.0513(11) -0.4429(5) 0.0432(6) 0.0526 1.0000 Uani . U . . . .
C50 C -0.172(2) -0.5385(11) -0.0242(15) 0.0881 1.0000 Uani . U . . . .
O51 O -0.1906(15) -0.5048(7) -0.0618(10) 0.0899 1.0000 Uani . U . . . .
N61 N -0.2145(11) -0.3764(7) 0.1683(7) 0.0505 1.0000 Uani . . . . . .
O62 O -0.1312(10) -0.4088(6) 0.1667(6) 0.0618 1.0000 Uani . . . . . .
O63 O -0.2129(9) -0.3312(4) 0.1368(5) 0.0440 1.0000 Uani . . . . . .
O64 O -0.2981(12) -0.3862(6) 0.1972(6) 0.0692 1.0000 Uani . . . . . .
N71 N 0.1074(11) -0.4534(6) -0.1079(7) 0.0494 1.0000 Uani . U . . . .
O72 O 0.0371(9) -0.4798(5) -0.0800(6) 0.0532 1.0000 Uani . U . . . .
O73 O 0.0810(10) -0.4061(5) -0.1215(6) 0.0546 1.0000 Uani . . . . . .
O74 O 0.1996(9) -0.4765(6) -0.1205(6) 0.0616 1.0000 Uani . . . . . .
N81 N 0.1499(11) -0.2413(5) -0.0706(7) 0.0431 1.0000 Uani . . . . . .
O82 O 0.1105(9) -0.2247(5) -0.0211(5) 0.0457 1.0000 Uani . . . . . .
O83 O 0.0715(12) -0.2693(7) -0.1102(6) 0.0674 1.0000 Uani . . . . . .
O84 O 0.2484(11) -0.2334(6) -0.0809(7) 0.0717 1.0000 Uani . . . . . .
N91 N -0.3702(11) -0.2433(6) -0.0170(7) 0.0532 1.0000 Uani . U . . . .
O92 O -0.3042(9) -0.2457(5) -0.0613(6) 0.0525 1.0000 Uani . U . . . .
O93 O -0.3221(10) -0.2427(5) 0.0433(6) 0.0629 1.0000 Uani . . . . . .
O94 O -0.4847(10) -0.2469(8) -0.0373(7) 0.0906 1.0000 Uani . . . . . .
O101 O -0.1729(6) -0.3456(4) 0.0056(4) 0.0271 1.0000 Uani . . . . . .
O102 O 0.0249(7) -0.3479(5) -0.0108(4) 0.0359 1.0000 Uani . . . . . .
O111 O -0.3304(8) -0.4126(5) -0.0948(6) 0.0496 1.0000 Uani . U . . . .
C112 C -0.4188(13) -0.3939(8) -0.0770(9) 0.0533 1.0000 Uani . U . . . .
O113 O -0.4150(7) -0.3732(5) -0.0173(5) 0.0505 1.0000 Uani . . . . . .
C114 C -0.5431(12) -0.3954(8) -0.1231(9) 0.0578 1.0000 Uani . . . . . .
C115 C -0.5343(13) -0.3782(10) -0.1946(9) 0.0634 1.0000 Uani . . . . . .
C116 C -0.5074(16) -0.3191(10) -0.1975(9) 0.0695 1.0000 Uani . . . . . .
C117 C -0.6472(19) -0.3940(14) -0.2416(12) 0.1070 1.0000 Uani . . . . . .
N118 N -0.6307(9) -0.3657(6) -0.0929(6) 0.0454 1.0000 Uani . . . . . .
O121 O -0.7260(7) -0.3411(4) 0.0255(5) 0.0389 1.0000 Uani . . . . . .
C122 C -0.7224(12) -0.3360(7) 0.0883(7) 0.0457 1.0000 Uani . . . . . .
O123 O -0.8081(8) -0.3393(6) 0.1148(5) 0.0570 1.0000 Uani . . . . . .
C124 C -0.5995(15) -0.3215(12) 0.1316(11) 0.0948 1.0000 Uani . U . . . .
C125 C -0.6021(19) -0.2655(14) 0.1681(12) 0.1081 1.0000 Uani . U . . . .
C126 C -0.644(2) -0.2172(14) 0.1234(13) 0.1181 1.0000 Uani . U . . . .
C127 C -0.497(2) -0.2575(15) 0.2166(13) 0.1244 1.0000 Uani . U . . . .
N128 N -0.5058(11) -0.3210(8) 0.0921(7) 0.0665 1.0000 Uani . . . . . .
O131 O -0.5856(14) -0.4494(6) 0.0345(7) 0.0830 1.0000 Uani . . . . . .
C132 C -0.685(2) -0.4773(10) 0.0509(11) 0.0852 1.0000 Uani . . . . . .
C201 C 0.160(2) -0.7819(13) -0.3191(12) 0.1079 1.0000 Uani . U . . . .
O202 O 0.1341(16) -0.7345(10) -0.3443(8) 0.1064 1.0000 Uani . U . . . .
C203 C 0.168(2) -0.6947(12) -0.2895(10) 0.0863 1.0000 Uani . U . . . .
C204 C 0.2181(18) -0.7047(12) -0.2225(10) 0.0809 1.0000 Uani . U . . . .
C205 C 0.2469(19) -0.6609(12) -0.1804(10) 0.0786 1.0000 Uani . U . . . .
C206 C 0.2276(17) -0.6078(11) -0.2008(9) 0.0730 1.0000 Uani . . . . . .
C207 C 0.1790(14) -0.5964(9) -0.2694(8) 0.0606 1.0000 Uani D U . . . .
C208 C 0.1525(14) -0.6422(10) -0.3127(8) 0.0619 1.0000 Uani . U . . . .
O209 O 0.1039(11) -0.6350(7) -0.3783(5) 0.0748 1.0000 Uani . . . . . .
C210 C 0.1573(19) -0.5348(10) -0.2820(10) 0.0868 1.0000 Uani D U . . . .
O211 O 0.1205(12) -0.5163(7) -0.3334(6) 0.0832 1.0000 Uani . U . . . .
C221 C -0.173(3) -0.6697(13) -0.7549(11) 0.1067 1.0000 Uani . U . . . .
O222 O -0.1061(15) -0.6791(8) -0.6934(7) 0.0951 1.0000 Uani . U . . . .
C223 C -0.0707(18) -0.7420(10) -0.6827(11) 0.0682 1.0000 Uani . . . . . .
C224 C -0.0829(15) -0.7801(11) -0.7289(10) 0.0732 1.0000 Uani . . . . . .
C225 C -0.0541(19) -0.8351(12) -0.7124(14) 0.0882 1.0000 Uani . U . . . .
C226 C -0.0053(17) -0.8487(12) -0.6483(13) 0.0877 1.0000 Uani . U . . . .
C227 C 0.0140(17) -0.8054(9) -0.5948(10) 0.0636 1.0000 Uani . . . . . .
C228 C -0.0187(14) -0.7493(8) -0.6175(10) 0.0517 1.0000 Uani . . . . . .
O229 O -0.0005(11) -0.7056(6) -0.5759(6) 0.0624 1.0000 Uani . . . . . .
C230 C 0.061(3) -0.8175(13) -0.5294(13) 0.0938 1.0000 Uani . U . . . .
O231 O 0.0845(17) -0.7943(7) -0.4828(8) 0.0942 1.0000 Uani . U . . . .
C241 C 0.228(2) -0.4218(12) -0.4312(12) 0.1075 1.0000 Uani . . . . . .
O242 O 0.1481(11) -0.4572(7) -0.4705(7) 0.0715 1.0000 Uani . U . . . .
C243 C 0.1142(14) -0.4357(8) -0.5344(9) 0.0541 1.0000 Uani . U . . . .
C244 C 0.1421(18) -0.3854(9) -0.5561(12) 0.0778 1.0000 Uani . . . . . .
C245 C 0.103(2) -0.3719(9) -0.6280(10) 0.0764 1.0000 Uani . U . . . .
C246 C 0.0364(19) -0.4074(9) -0.6664(10) 0.0716 1.0000 Uani . U . . . .
C247 C 0.0108(18) -0.4622(9) -0.6452(9) 0.0654 1.0000 Uani . U . . . .
C248 C 0.0442(16) -0.4754(8) -0.5750(9) 0.0513 1.0000 Uani . U . . . .
O249 O 0.0171(10) -0.5252(5) -0.5518(6) 0.0502 1.0000 Uani . U . . . .
C250 C -0.059(2) -0.4989(8) -0.6976(12) 0.0781 1.0000 Uani . . . . . .
O251 O -0.0670(13) -0.5462(7) -0.6894(7) 0.0826 1.0000 Uani . . . . . .
N261 N -0.1511(18) -0.5067(11) -0.4089(10) 0.0894 1.0000 Uani . U . . . .
O262 O -0.1128(13) -0.5579(8) -0.3886(7) 0.0841 1.0000 Uani . U . . . .
O263 O -0.0836(14) -0.4838(8) -0.4406(8) 0.0967 1.0000 Uani . U . . . .
O264 O -0.2427(14) -0.4884(8) -0.3995(9) 0.1046 1.0000 Uani . U . . . .
N271 N 0.2030(11) -0.6044(6) -0.6682(6) 0.0449 1.0000 Uani . . . . . .
O272 O 0.1278(13) -0.6454(6) -0.6715(7) 0.0746 1.0000 Uani . . . . . .
O273 O 0.1862(12) -0.5642(6) -0.6312(6) 0.0686 1.0000 Uani . . . . . .
O274 O 0.2835(11) -0.6028(6) -0.6972(7) 0.0731 1.0000 Uani . . . . . .
N281 N -0.1669(16) -0.7167(13) -0.4224(12) 0.1553 1.0000 Uani D U . . . .
O282 O -0.1400(18) -0.7402(11) -0.4755(13) 0.1458 1.0000 Uani D U . . . .
O283 O -0.091(2) -0.6936(12) -0.3839(14) 0.1576 1.0000 Uani D U . . . .
O284 O -0.281(2) -0.7215(12) -0.4104(14) 0.1664 1.0000 Uani D U . . . .
O291 O 0.2827(16) -0.7166(10) -0.4468(13) 0.1462 1.0000 Uani . . . . . .
O301 O -0.0561(8) -0.6203(5) -0.4974(5) 0.0424 1.0000 Uani . . . . . .
O302 O 0.1457(8) -0.6227(5) -0.5105(4) 0.0428 1.0000 Uani . . . . . .
O311 O -0.2245(9) -0.5957(6) -0.6220(5) 0.0634 1.0000 Uani . . . . . .
C312 C -0.3065(14) -0.5832(8) -0.5936(8) 0.0566 1.0000 Uani . . . . . .
O313 O -0.3083(10) -0.5873(7) -0.5340(5) 0.0706 1.0000 Uani . . . . . .
C314 C -0.4211(15) -0.5563(10) -0.6384(8) 0.0691 1.0000 Uani . . . . . .
C315 C -0.386(2) -0.5079(11) -0.6836(10) 0.0808 1.0000 Uani . . . . . .
C316 C -0.497(2) -0.4882(13) -0.7290(10) 0.1052 1.0000 Uani . . . . . .
C317 C -0.328(3) -0.4585(11) -0.6431(14) 0.1061 1.0000 Uani . . . . . .
N318 N -0.5078(13) -0.5385(8) -0.5961(8) 0.0770 1.0000 Uani . . . . . .
O321 O -0.6101(12) -0.5486(9) -0.4791(7) 0.1025 1.0000 Uani . U . . . .
C322 C -0.6195(16) -0.5649(13) -0.4269(10) 0.0877 1.0000 Uani . U . . . .
O323 O -0.7124(10) -0.5566(8) -0.4037(6) 0.0868 1.0000 Uani . U . . . .
C324 C -0.5176(15) -0.5947(11) -0.3848(9) 0.0737 1.0000 Uani . . . . . .
C325 C -0.4867(17) -0.5718(12) -0.3124(9) 0.0752 1.0000 Uani . . . . . .
C326 C -0.478(2) -0.5124(14) -0.3063(13) 0.1138 1.0000 Uani . . . . . .
C327 C -0.380(2) -0.6016(16) -0.2677(13) 0.1245 1.0000 Uani . U . . . .
N328 N -0.4117(19) -0.5941(13) -0.4160(12) 0.1284 1.0000 Uani . U . . . .
O331 O -0.5603(19) -0.6638(8) -0.5530(11) 0.1644 1.0000 Uani D U . . . .
H11 H -0.1971 -0.1316 -0.0593 0.0970 1.0000 Uiso R . . . . .
H12 H -0.2439 -0.1273 0.0074 0.0970 1.0000 Uiso R . . . . .
H13 H -0.1317 -0.0917 -0.0025 0.0969 1.0000 Uiso R . . . . .
H41 H -0.0237 -0.0825 0.0952 0.0639 1.0000 Uiso R . . . . .
H51 H 0.0891 -0.0864 0.2019 0.0959 1.0000 Uiso R . . . . .
H61 H 0.1154 -0.1682 0.2566 0.0940 1.0000 Uiso R . . . . .
H241 H -0.2713 -0.4064 -0.3194 0.0830 1.0000 Uiso R . . . . .
H251 H -0.3087 -0.3176 -0.3738 0.0831 1.0000 Uiso R . . . . .
H261 H -0.2733 -0.2397 -0.3121 0.0731 1.0000 Uiso R . . . . .
H301 H -0.2159 -0.1939 -0.2203 0.0723 1.0000 Uiso R . . . . .
H412 H 0.2180 -0.4085 0.2256 0.2090 1.0000 Uiso R . . . . .
H413 H 0.1859 -0.4692 0.2444 0.2090 1.0000 Uiso R . . . . .
H411 H 0.2712 -0.4599 0.1939 0.2090 1.0000 Uiso R . . . . .
H441 H 0.1126 -0.5604 0.1977 0.1100 1.0000 Uiso R . . . . .
H451 H -0.0122 -0.6323 0.1418 0.1100 1.0000 Uiso R . . . . .
H461 H -0.1468 -0.6199 0.0511 0.1101 1.0000 Uiso R . . . . .
H1141 H -0.5691 -0.4341 -0.1246 0.0718 1.0000 Uiso R . . . . .
H1151 H -0.4660 -0.3979 -0.2066 0.0819 1.0000 Uiso R . . . . .
H1172 H -0.6387 -0.3872 -0.2861 0.1760 1.0000 Uiso R . . . . .
H1173 H -0.6631 -0.4323 -0.2351 0.1760 1.0000 Uiso R . . . . .
H1171 H -0.7148 -0.3719 -0.2324 0.1759 1.0000 Uiso R . . . . .
H1241 H -0.5793 -0.3508 0.1662 0.1039 1.0000 Uiso R . . . . .
H1262 H -0.6273 -0.1848 0.1494 0.1291 1.0000 Uiso R . . . . .
H1263 H -0.7281 -0.2218 0.1070 0.1290 1.0000 Uiso R . . . . .
H1261 H -0.6002 -0.2178 0.0886 0.1290 1.0000 Uiso R . . . . .
H1272 H -0.5194 -0.2378 0.2548 0.1291 1.0000 Uiso R . . . . .
H1271 H -0.4605 -0.2919 0.2322 0.1289 1.0000 Uiso R . . . . .
H1273 H -0.4415 -0.2340 0.1995 0.1289 1.0000 Uiso R . . . . .
H2041 H 0.2302 -0.7403 -0.2057 0.0911 1.0000 Uiso R . . . . .
H2051 H 0.2812 -0.6677 -0.1358 0.0899 1.0000 Uiso R . . . . .
H2061 H 0.2436 -0.5779 -0.1710 0.0889 1.0000 Uiso R . . . . .
H2241 H -0.1108 -0.7720 -0.7735 0.0869 1.0000 Uiso R . . . . .
H2251 H -0.0667 -0.8636 -0.7439 0.1280 1.0000 Uiso R . . . . .
H2261 H 0.0174 -0.8843 -0.6389 0.1281 1.0000 Uiso R . . . . .
H2411 H 0.2394 -0.4319 -0.3860 0.1810 1.0000 Uiso R . . . . .
H2413 H 0.3057 -0.4233 -0.4453 0.1810 1.0000 Uiso R . . . . .
H2412 H 0.1973 -0.3844 -0.4381 0.1810 1.0000 Uiso R . . . . .
H2441 H 0.1856 -0.3586 -0.5264 0.0959 1.0000 Uiso R . . . . .
H2451 H 0.1225 -0.3394 -0.6461 0.1090 1.0000 Uiso R . . . . .
H2461 H 0.0035 -0.3983 -0.7102 0.0890 1.0000 Uiso R . . . . .
H3141 H -0.4618 -0.5856 -0.6685 0.0810 1.0000 Uiso R . . . . .
H3151 H -0.3284 -0.5229 -0.7101 0.0949 1.0000 Uiso R . . . . .
H3163 H -0.4772 -0.4718 -0.7672 0.1570 1.0000 Uiso R . . . . .
H3162 H -0.5502 -0.5202 -0.7424 0.1570 1.0000 Uiso R . . . . .
H3161 H -0.5385 -0.4626 -0.7059 0.1570 1.0000 Uiso R . . . . .
H3173 H -0.3309 -0.4269 -0.6732 0.1699 1.0000 Uiso R . . . . .
H3171 H -0.2441 -0.4666 -0.6242 0.1700 1.0000 Uiso R . . . . .
H3172 H -0.3709 -0.4501 -0.6091 0.1700 1.0000 Uiso R . . . . .
H3241 H -0.5410 -0.6334 -0.3819 0.0910 1.0000 Uiso R . . . . .
H3251 H -0.5572 -0.5827 -0.2926 0.0840 1.0000 Uiso R . . . . .
H3272 H -0.3801 -0.5899 -0.2209 0.1610 1.0000 Uiso R . . . . .
H3273 H -0.3855 -0.6404 -0.2731 0.1610 1.0000 Uiso R . . . . .
H3271 H -0.3061 -0.5858 -0.2802 0.1610 1.0000 Uiso R . . . . .
H101 H 0.1060 -0.2641 0.2622 0.0741 1.0000 Uiso R . . . . .
H501 H -0.2163 -0.5677 -0.0349 0.1110 1.0000 Uiso R . . . . .
H213 H -0.1500 -0.4988 -0.1956 0.1231 1.0000 Uiso R . . . . .
H211 H -0.2517 -0.4748 -0.2531 0.1230 1.0000 Uiso R . . . . .
H212 H -0.1142 -0.4636 -0.2536 0.1229 1.0000 Uiso R . . . . .
H1161 H -0.4551 -0.3079 -0.1554 0.1069 1.0000 Uiso R . . . . .
H1162 H -0.4656 -0.3125 -0.2333 0.1070 1.0000 Uiso R . . . . .
H1163 H -0.5819 -0.2986 -0.2041 0.1070 1.0000 Uiso R . . . . .
H1251 H -0.6660 -0.2704 0.1931 0.1041 1.0000 Uiso R . . . . .
H1321 H -0.6706 -0.5167 0.0520 0.1259 1.0000 Uiso R . . . . .
H1322 H -0.7566 -0.4695 0.0179 0.1260 1.0000 Uiso R . . . . .
H1323 H -0.6976 -0.4656 0.0937 0.1260 1.0000 Uiso R . . . . .
H3262 H -0.5498 -0.4957 -0.3306 0.1580 1.0000 Uiso R . . . . .
H3261 H -0.4087 -0.5006 -0.3234 0.1580 1.0000 Uiso R . . . . .
H3263 H -0.4662 -0.5029 -0.2599 0.1580 1.0000 Uiso R . . . . .
H2012 H 0.1271 -0.8101 -0.3573 0.1650 1.0000 Uiso R . . . . .
H2013 H 0.2478 -0.7888 -0.3101 0.1649 1.0000 Uiso R . . . . .
H2011 H 0.1253 -0.7919 -0.2834 0.1650 1.0000 Uiso R . . . . .
H2211 H -0.2207 -0.6345 -0.7554 0.1390 1.0000 Uiso R . . . . .
H2213 H -0.1251 -0.6674 -0.7878 0.1390 1.0000 Uiso R . . . . .
H2212 H -0.2340 -0.6998 -0.7669 0.1390 1.0000 Uiso R . . . . .
H2301 H 0.0782 -0.8558 -0.5212 0.1110 1.0000 Uiso R . . . . .
H2101 H 0.1757 -0.5108 -0.2460 0.1110 1.0000 Uiso R . . . . .
H2501 H -0.0950 -0.4836 -0.7390 0.0950 1.0000 Uiso R . . . . .
H1311 H -0.5143 -0.4457 0.0586 0.1220 1.0000 Uiso R . . . . .
H2911 H 0.3526 -0.7102 -0.4232 0.2170 1.0000 Uiso R . . . . .
H3011 H -0.1248 -0.6201 -0.4812 0.0649 1.0000 Uiso R . . . . .
H1011 H -0.2438 -0.3459 0.0101 0.0401 1.0000 Uiso R . . . . .
H3312 H -0.4953 -0.6763 -0.5262 0.1465 1.0000 Uiso R . . . . .
H3311 H -0.6392 -0.6737 -0.5663 0.1465 1.0000 Uiso R . . . . .
H1021 H 0.1060 -0.3493 -0.0170 0.0433 1.0000 Uiso R . . . . .
H3021 H 0.2270 -0.6229 -0.5161 0.0498 1.0000 Uiso R . . . . .
H3181 H -0.5889 -0.5481 -0.6171 0.0946 1.0000 Uiso . . . . . .
H3182 H -0.5048 -0.4983 -0.5911 0.0946 1.0000 Uiso . . . . . .
H3281 H -0.3743 -0.6306 -0.4125 0.1438 1.0000 Uiso . . . . . .
H3282 H -0.3519 -0.5684 -0.3934 0.1438 1.0000 Uiso . . . . . .
H1181 H -0.7054 -0.3856 -0.1003 0.0574 1.0000 Uiso . . . . . .
H1182 H -0.6459 -0.3297 -0.1141 0.0574 1.0000 Uiso . . . . . .
H1281 H -0.4363 -0.3412 0.1146 0.0815 1.0000 Uiso . . . . . .
H1282 H -0.4812 -0.2831 0.0867 0.0815 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.7122(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Dy1 . O123 1_655 2.337(10) yes
Dy1 . O9 . 2.298(11) yes
Dy1 . O11 . 2.357(11) yes
Dy1 . O42 . 2.626(13) yes
Dy1 . O49 . 2.326(13) yes
Dy1 . O62 . 2.464(10) yes
Dy1 . O63 . 2.594(9) yes
Dy1 . O101 . 2.301(8) yes
Dy1 . O102 . 2.345(8) yes
Dy2 . O22 . 2.511(14) yes
Dy2 . O29 . 2.309(10) yes
Dy2 . O49 . 2.318(11) yes
Dy2 . O51 . 2.380(16) yes
Dy2 . O72 . 2.443(10) yes
Dy2 . O73 . 2.718(11) yes
Dy2 . O101 . 2.330(8) yes
Dy2 . O102 . 2.338(10) yes
Dy2 . O111 . 2.351(9) yes
Dy3 . O2 . 2.614(14) yes
Dy3 . O9 . 2.312(9) yes
Dy3 . O29 . 2.293(10) yes
Dy3 . O31 . 2.339(10) yes
Dy3 . O82 . 2.459(10) yes
Dy3 . O83 . 2.543(12) yes
Dy3 . O92 . 2.397(10) yes
Dy3 . O101 . 2.370(9) yes
Dy3 . O102 . 2.347(10) yes
Dy11 . O323 1_655 2.339(12) yes
Dy11 . O209 . 2.317(15) yes
Dy11 . O211 . 2.370(11) yes
Dy11 . O242 . 2.578(15) yes
Dy11 . O249 . 2.323(12) yes
Dy11 . O262 . 2.597(12) yes
Dy11 . O263 . 2.490(16) yes
Dy11 . O301 . 2.309(11) yes
Dy11 . O302 . 2.382(10) yes
Dy12 . O222 . 2.528(16) yes
Dy12 . O229 . 2.329(14) yes
Dy12 . O249 . 2.313(12) yes
Dy12 . O251 . 2.350(13) yes
Dy12 . O272 . 2.466(13) yes
Dy12 . O273 . 2.682(12) yes
Dy12 . O301 . 2.320(9) yes
Dy12 . O302 . 2.340(10) yes
Dy12 . O311 . 2.361(11) yes
Dy13 . O202 . 2.526(16) yes
Dy13 . O209 . 2.291(15) yes
Dy13 . O229 . 2.301(13) yes
Dy13 . O231 . 2.331(18) yes
Dy13 . O282 . 2.470(18) yes
Dy13 . O283 . 2.62(2) yes
Dy13 . O291 . 2.439(17) yes
Dy13 . O301 . 2.368(11) yes
Dy13 . O302 . 2.363(11) yes
Cu1 . O113 . 1.930(8) yes
Cu1 . N118 . 1.953(12) yes
Cu1 . O121 . 1.928(8) yes
Cu1 . N128 . 2.006(14) yes
Cu1 . O131 . 2.375(14) yes
Cu11 . O313 . 1.947(12) yes
Cu11 . N318 . 1.938(16) yes
Cu11 . O321 . 1.967(15) yes
Cu11 . N328 . 1.95(2) yes
Cu11 . O331 . 2.510(16) yes
C1 . O2 . 1.39(2) yes
C1 . H11 . 0.960 no
C1 . H12 . 0.953 no
C1 . H13 . 0.965 no
O2 . C3 . 1.38(2) yes
C3 . C4 . 1.43(2) yes
C3 . C8 . 1.37(2) yes
C4 . C5 . 1.38(3) yes
C4 . H41 . 0.928 no
C5 . C6 . 1.34(3) yes
C5 . H51 . 0.946 no
C6 . C7 . 1.45(3) yes
C6 . H61 . 0.923 no
C7 . C8 . 1.43(2) yes
C7 . C10 . 1.37(3) yes
C8 . O9 . 1.319(17) yes
C10 . O11 . 1.16(2) yes
C10 . H101 . 0.938 no
C21 . O22 . 1.35(3) yes
C21 . H213 . 0.966 no
C21 . H211 . 0.959 no
C21 . H212 . 0.965 no
O22 . C23 . 1.39(2) yes
C23 . C24 . 1.36(2) yes
C23 . C28 . 1.36(2) yes
C24 . C25 . 1.45(3) yes
C24 . H241 . 0.925 no
C25 . C26 . 1.32(3) yes
C25 . H251 . 0.932 no
C26 . C27 . 1.42(2) yes
C26 . H261 . 0.917 no
C27 . C28 . 1.36(2) yes
C27 . C30 . 1.39(2) yes
C28 . O29 . 1.346(16) yes
C30 . O31 . 1.207(19) yes
C30 . H301 . 0.949 no
C41 . O42 . 1.42(3) yes
C41 . H412 . 0.971 no
C41 . H413 . 0.958 no
C41 . H411 . 0.963 no
O42 . C43 . 1.57(3) yes
C43 . C44 . 1.38(3) yes
C43 . C48 . 1.30(3) yes
C44 . C45 . 1.48(4) yes
C44 . H441 . 0.929 no
C45 . C46 . 1.28(3) yes
C45 . H451 . 0.910 no
C46 . C47 . 1.33(3) yes
C46 . H461 . 0.924 no
C47 . C48 . 1.45(3) yes
C47 . C50 . 1.36(4) yes
C48 . O49 . 1.36(2) yes
C50 . O51 . 1.11(3) yes
C50 . H501 . 0.860 no
N61 . O62 . 1.224(17) yes
N61 . O63 . 1.265(17) yes
N61 . O64 . 1.232(15) yes
N71 . O72 . 1.240(17) yes
N71 . O73 . 1.195(19) yes
N71 . O74 . 1.249(16) yes
N81 . O82 . 1.252(16) yes
N81 . O83 . 1.264(18) yes
N81 . O84 . 1.186(15) yes
N91 . O92 . 1.286(16) yes
N91 . O93 . 1.246(17) yes
N91 . O94 . 1.273(17) yes
O101 . H1011 . 0.822 no
O102 . H1021 . 0.946 no
O111 . C112 . 1.213(18) yes
C112 . O113 . 1.32(2) yes
C112 . C114 . 1.52(2) yes
C114 . C115 . 1.55(3) yes
C114 . N118 . 1.455(18) yes
C114 . H1141 . 0.973 no
C115 . C116 . 1.45(3) yes
C115 . C117 . 1.48(3) yes
C115 . H1151 . 0.977 no
C116 . H1161 . 0.980 no
C116 . H1162 . 0.962 no
C116 . H1163 . 0.960 no
C117 . H1172 . 0.950 no
C117 . H1173 . 0.951 no
C117 . H1171 . 0.978 no
N118 . H1181 . 0.952 no
N118 . H1182 . 0.966 no
O121 . C122 . 1.286(16) yes
C122 . O123 . 1.203(15) yes
C122 . C124 . 1.52(2) yes
C124 . C125 . 1.54(4) yes
C124 . N128 . 1.45(2) yes
C124 . H1241 . 0.993 no
C125 . C126 . 1.49(4) yes
C125 . C127 . 1.39(3) yes
C125 . H1251 . 0.972 no
C126 . H1262 . 0.942 no
C126 . H1263 . 0.941 no
C126 . H1261 . 0.950 no
C127 . H1272 . 0.989 no
C127 . H1271 . 0.949 no
C127 . H1273 . 0.963 no
N128 . H1281 . 0.955 no
N128 . H1282 . 0.964 no
O131 . C132 . 1.40(3) yes
O131 . H1311 . 0.857 no
C132 . H1321 . 0.960 no
C132 . H1322 . 0.961 no
C132 . H1323 . 0.958 no
C201 . O202 . 1.26(3) yes
C201 . H2012 . 1.046 no
C201 . H2013 . 0.976 no
C201 . H2011 . 0.933 no
O202 . C203 . 1.46(3) yes
C203 . C204 . 1.40(3) yes
C203 . C208 . 1.35(3) yes
C204 . C205 . 1.36(4) yes
C204 . H2041 . 0.922 no
C205 . C206 . 1.34(3) yes
C205 . H2051 . 0.931 no
C206 . C207 . 1.43(2) yes
C206 . H2061 . 0.937 no
C207 . C208 . 1.41(3) yes
C207 . C210 . 1.511(17) yes
C208 . O209 . 1.356(19) yes
C210 . O211 . 1.14(2) yes
C210 . H2101 . 0.927 no
C221 . O222 . 1.35(3) yes
C221 . H2211 . 1.002 no
C221 . H2213 . 0.946 no
C221 . H2212 . 0.993 no
O222 . C223 . 1.57(3) yes
C223 . C224 . 1.30(3) yes
C223 . C228 . 1.36(3) yes
C224 . C225 . 1.39(3) yes
C224 . H2241 . 0.926 no
C225 . C226 . 1.36(4) yes
C225 . H2251 . 0.932 no
C226 . C227 . 1.49(3) yes
C226 . H2261 . 0.903 no
C227 . C228 . 1.45(3) yes
C227 . C230 . 1.37(3) yes
C228 . O229 . 1.34(2) yes
C230 . O231 . 1.09(3) yes
C230 . H2301 . 0.950 no
C241 . O242 . 1.37(2) yes
C241 . H2411 . 0.941 no
C241 . H2413 . 0.976 no
C241 . H2412 . 0.964 no
O242 . C243 . 1.39(2) yes
C243 . C244 . 1.35(3) yes
C243 . C248 . 1.40(3) yes
C244 . C245 . 1.48(3) yes
C244 . H2441 . 0.951 no
C245 . C246 . 1.29(3) yes
C245 . H2451 . 0.913 no
C246 . C247 . 1.43(3) yes
C246 . H2461 . 0.926 no
C247 . C248 . 1.45(2) yes
C247 . C250 . 1.49(3) yes
C248 . O249 . 1.34(2) yes
C250 . O251 . 1.15(2) yes
C250 . H2501 . 0.937 no
N261 . O262 . 1.34(3) yes
N261 . O263 . 1.23(2) yes
N261 . O264 . 1.17(2) yes
N271 . O272 . 1.293(18) yes
N271 . O273 . 1.265(17) yes
N271 . O274 . 1.183(15) yes
N281 . O282 . 1.31(3) yes
N281 . O283 . 1.18(3) yes
N281 . O284 . 1.36(3) yes
O291 . H2911 . 0.850 no
O301 . H3011 . 0.904 no
O302 . H3021 . 0.945 no
O311 . C312 . 1.225(19) yes
C312 . O313 . 1.231(18) yes
C312 . C314 . 1.56(2) yes
C314 . C315 . 1.59(3) yes
C314 . N318 . 1.49(2) yes
C314 . H3141 . 0.987 no
C315 . C316 . 1.48(3) yes
C315 . C317 . 1.52(3) yes
C315 . H3151 . 0.992 no
C316 . H3163 . 0.945 no
C316 . H3162 . 0.974 no
C316 . H3161 . 0.952 no
C317 . H3173 . 0.973 no
C317 . H3171 . 0.963 no
C317 . H3172 . 0.949 no
N318 . H3181 . 0.955 no
N318 . H3182 . 0.971 no
O321 . C322 . 1.17(2) yes
C322 . O323 . 1.25(2) yes
C322 . C324 . 1.47(3) yes
C324 . C325 . 1.55(3) yes
C324 . N328 . 1.46(3) yes
C324 . H3241 . 0.970 no
C325 . C326 . 1.43(4) yes
C325 . C327 . 1.53(3) yes
C325 . H3251 . 0.998 no
C326 . H3262 . 0.949 no
C326 . H3261 . 0.962 no
C326 . H3263 . 0.961 no
C327 . H3272 . 1.001 no
C327 . H3273 . 0.938 no
C327 . H3271 . 0.992 no
N328 . H3281 . 0.968 no
N328 . H3282 . 0.960 no
O331 . H3312 . 0.873 no
O331 . H3311 . 0.906 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O123 1_655 Dy1 . O9 . 83.4(4) yes
O123 1_655 Dy1 . O11 . 71.7(4) yes
O9 . Dy1 . O11 . 75.9(4) yes
O123 1_655 Dy1 . O42 . 71.6(5) yes
O9 . Dy1 . O42 . 152.1(5) yes
O11 . Dy1 . O42 . 84.5(5) yes
O123 1_655 Dy1 . O49 . 107.8(4) yes
O9 . Dy1 . O49 . 140.8(3) yes
O11 . Dy1 . O49 . 143.2(5) yes
O42 . Dy1 . O49 . 61.8(5) yes
O123 1_655 Dy1 . O62 . 128.7(4) yes
O9 . Dy1 . O62 . 125.9(4) yes
O11 . Dy1 . O62 . 76.3(4) yes
O42 . Dy1 . O62 . 66.3(4) yes
O49 . Dy1 . O62 . 76.6(4) yes
O123 1_655 Dy1 . O63 . 142.9(4) yes
O9 . Dy1 . O63 . 78.3(3) yes
O11 . Dy1 . O63 . 72.6(4) yes
O42 . Dy1 . O63 . 114.7(4) yes
O49 . Dy1 . O63 . 106.8(4) yes
O123 1_655 Dy1 . O101 . 133.4(3) yes
O9 . Dy1 . O101 . 73.0(3) yes
O11 . Dy1 . O101 . 135.5(4) yes
O42 . Dy1 . O101 . 133.8(5) yes
O49 . Dy1 . O101 . 72.6(4) yes
O123 1_655 Dy1 . O102 . 75.6(3) yes
O9 . Dy1 . O102 . 74.9(4) yes
O11 . Dy1 . O102 . 138.1(4) yes
O42 . Dy1 . O102 . 109.3(4) yes
O49 . Dy1 . O102 . 72.1(4) yes
O62 . Dy1 . O63 . 49.3(4) yes
O62 . Dy1 . O101 . 97.3(4) yes
O63 . Dy1 . O101 . 70.6(3) yes
O62 . Dy1 . O102 . 145.6(4) yes
O63 . Dy1 . O102 . 128.6(3) yes
O101 . Dy1 . O102 . 59.9(3) yes
O22 . Dy2 . O29 . 63.0(4) yes
O22 . Dy2 . O49 . 156.2(5) yes
O29 . Dy2 . O49 . 140.4(4) yes
O22 . Dy2 . O51 . 86.1(6) yes
O29 . Dy2 . O51 . 142.3(5) yes
O49 . Dy2 . O51 . 73.6(6) yes
O22 . Dy2 . O72 . 82.2(4) yes
O29 . Dy2 . O72 . 122.9(3) yes
O49 . Dy2 . O72 . 79.0(4) yes
O51 . Dy2 . O72 . 69.0(4) yes
O22 . Dy2 . O73 . 68.9(4) yes
O29 . Dy2 . O73 . 77.7(3) yes
O49 . Dy2 . O73 . 107.1(4) yes
O51 . Dy2 . O73 . 112.5(4) yes
O72 . Dy2 . O73 . 46.9(4) yes
O22 . Dy2 . O101 . 130.1(4) yes
O29 . Dy2 . O101 . 73.4(3) yes
O49 . Dy2 . O101 . 72.2(4) yes
O51 . Dy2 . O101 . 118.9(4) yes
O72 . Dy2 . O101 . 145.2(3) yes
O22 . Dy2 . O102 . 123.5(4) yes
O29 . Dy2 . O102 . 73.5(3) yes
O49 . Dy2 . O102 . 72.4(4) yes
O51 . Dy2 . O102 . 144.2(5) yes
O72 . Dy2 . O102 . 93.6(3) yes
O22 . Dy2 . O111 . 72.4(4) yes
O29 . Dy2 . O111 . 79.5(4) yes
O49 . Dy2 . O111 . 110.8(4) yes
O51 . Dy2 . O111 . 70.2(5) yes
O72 . Dy2 . O111 . 132.8(4) yes
O73 . Dy2 . O101 . 125.2(3) yes
O73 . Dy2 . O102 . 68.0(3) yes
O101 . Dy2 . O102 . 59.6(3) yes
O73 . Dy2 . O111 . 140.8(4) yes
O101 . Dy2 . O111 . 76.9(3) yes
O102 . Dy2 . O111 . 133.6(4) yes
O2 . Dy3 . O9 . 63.2(4) yes
O2 . Dy3 . O29 . 153.2(3) yes
O9 . Dy3 . O29 . 141.0(4) yes
O2 . Dy3 . O31 . 78.9(4) yes
O9 . Dy3 . O31 . 141.9(4) yes
O29 . Dy3 . O31 . 76.9(4) yes
O2 . Dy3 . O82 . 69.1(4) yes
O9 . Dy3 . O82 . 75.0(3) yes
O29 . Dy3 . O82 . 121.2(3) yes
O31 . Dy3 . O82 . 88.4(4) yes
O2 . Dy3 . O83 . 109.2(4) yes
O9 . Dy3 . O83 . 118.1(3) yes
O29 . Dy3 . O83 . 72.5(4) yes
O31 . Dy3 . O83 . 69.3(5) yes
O82 . Dy3 . O83 . 49.2(4) yes
O2 . Dy3 . O92 . 77.2(4) yes
O9 . Dy3 . O92 . 104.0(3) yes
O29 . Dy3 . O92 . 83.6(4) yes
O31 . Dy3 . O92 . 69.3(4) yes
O82 . Dy3 . O92 . 142.7(4) yes
O2 . Dy3 . O101 . 120.0(3) yes
O9 . Dy3 . O101 . 71.5(3) yes
O29 . Dy3 . O101 . 73.0(3) yes
O31 . Dy3 . O101 . 137.4(4) yes
O82 . Dy3 . O101 . 133.1(3) yes
O2 . Dy3 . O102 . 133.0(3) yes
O9 . Dy3 . O102 . 74.6(3) yes
O29 . Dy3 . O102 . 73.7(3) yes
O31 . Dy3 . O102 . 137.3(4) yes
O82 . Dy3 . O102 . 81.3(3) yes
O83 . Dy3 . O92 . 135.8(4) yes
O83 . Dy3 . O101 . 126.4(4) yes
O92 . Dy3 . O101 . 78.0(3) yes
O83 . Dy3 . O102 . 72.7(4) yes
O92 . Dy3 . O102 . 135.3(4) yes
O101 . Dy3 . O102 . 58.9(3) yes
O323 1_655 Dy11 . O209 . 77.8(6) yes
O323 1_655 Dy11 . O211 . 72.0(5) yes
O209 . Dy11 . O211 . 79.3(6) yes
O323 1_655 Dy11 . O242 . 75.8(6) yes
O209 . Dy11 . O242 . 150.9(4) yes
O211 . Dy11 . O242 . 81.1(5) yes
O323 1_655 Dy11 . O249 . 114.0(4) yes
O209 . Dy11 . O249 . 141.2(5) yes
O211 . Dy11 . O249 . 139.1(6) yes
O242 . Dy11 . O249 . 63.1(4) yes
O323 1_655 Dy11 . O262 . 136.2(5) yes
O209 . Dy11 . O262 . 76.1(6) yes
O211 . Dy11 . O262 . 69.1(4) yes
O242 . Dy11 . O262 . 116.3(5) yes
O249 . Dy11 . O262 . 108.4(5) yes
O323 1_655 Dy11 . O263 . 134.3(6) yes
O209 . Dy11 . O263 . 125.0(5) yes
O211 . Dy11 . O263 . 74.5(6) yes
O242 . Dy11 . O263 . 69.0(5) yes
O249 . Dy11 . O263 . 74.6(5) yes
O323 1_655 Dy11 . O301 . 131.6(5) yes
O209 . Dy11 . O301 . 72.8(4) yes
O211 . Dy11 . O301 . 135.7(4) yes
O242 . Dy11 . O301 . 135.2(4) yes
O249 . Dy11 . O301 . 72.6(4) yes
O323 1_655 Dy11 . O302 . 76.0(4) yes
O209 . Dy11 . O302 . 75.0(4) yes
O211 . Dy11 . O302 . 142.4(5) yes
O242 . Dy11 . O302 . 109.8(4) yes
O249 . Dy11 . O302 . 72.8(4) yes
O262 . Dy11 . O263 . 49.6(6) yes
O262 . Dy11 . O301 . 71.2(4) yes
O263 . Dy11 . O301 . 94.1(4) yes
O262 . Dy11 . O302 . 128.4(4) yes
O263 . Dy11 . O302 . 143.1(4) yes
O301 . Dy11 . O302 . 59.9(3) yes
O222 . Dy12 . O229 . 62.9(5) yes
O222 . Dy12 . O249 . 155.3(5) yes
O229 . Dy12 . O249 . 140.0(4) yes
O222 . Dy12 . O251 . 82.5(6) yes
O229 . Dy12 . O251 . 145.2(5) yes
O249 . Dy12 . O251 . 74.8(5) yes
O222 . Dy12 . O272 . 65.5(5) yes
O229 . Dy12 . O272 . 78.3(5) yes
O249 . Dy12 . O272 . 120.2(4) yes
O251 . Dy12 . O272 . 83.5(5) yes
O222 . Dy12 . O273 . 110.6(4) yes
O229 . Dy12 . O273 . 116.7(4) yes
O249 . Dy12 . O273 . 70.6(4) yes
O251 . Dy12 . O273 . 69.7(5) yes
O272 . Dy12 . O273 . 49.6(4) yes
O222 . Dy12 . O301 . 119.4(4) yes
O229 . Dy12 . O301 . 72.7(4) yes
O249 . Dy12 . O301 . 72.6(4) yes
O251 . Dy12 . O301 . 134.0(5) yes
O272 . Dy12 . O301 . 141.4(4) yes
O222 . Dy12 . O302 . 130.7(5) yes
O229 . Dy12 . O302 . 72.2(4) yes
O249 . Dy12 . O302 . 73.8(4) yes
O251 . Dy12 . O302 . 136.5(5) yes
O272 . Dy12 . O302 . 87.0(4) yes
O222 . Dy12 . O311 . 74.3(5) yes
O229 . Dy12 . O311 . 101.8(5) yes
O249 . Dy12 . O311 . 89.0(4) yes
O251 . Dy12 . O311 . 70.9(4) yes
O272 . Dy12 . O311 . 134.6(4) yes
O273 . Dy12 . O301 . 125.7(4) yes
O273 . Dy12 . O302 . 71.9(4) yes
O301 . Dy12 . O302 . 60.3(3) yes
O273 . Dy12 . O311 . 139.2(4) yes
O301 . Dy12 . O311 . 77.0(3) yes
O302 . Dy12 . O311 . 136.9(3) yes
O202 . Dy13 . O209 . 62.1(6) yes
O202 . Dy13 . O229 . 157.0(6) yes
O209 . Dy13 . O229 . 140.9(5) yes
O202 . Dy13 . O231 . 80.1(7) yes
O209 . Dy13 . O231 . 141.8(5) yes
O229 . Dy13 . O231 . 77.2(6) yes
O202 . Dy13 . O282 . 94.1(7) yes
O209 . Dy13 . O282 . 112.4(7) yes
O229 . Dy13 . O282 . 76.4(7) yes
O231 . Dy13 . O282 . 73.5(8) yes
O202 . Dy13 . O283 . 62.9(8) yes
O209 . Dy13 . O283 . 63.3(7) yes
O229 . Dy13 . O283 . 120.5(7) yes
O231 . Dy13 . O283 . 105.3(8) yes
O282 . Dy13 . O283 . 50.1(8) yes
O202 . Dy13 . O291 . 73.5(7) yes
O209 . Dy13 . O291 . 89.1(8) yes
O229 . Dy13 . O291 . 103.1(7) yes
O231 . Dy13 . O291 . 74.4(8) yes
O282 . Dy13 . O291 . 147.1(9) yes
O202 . Dy13 . O301 . 127.1(5) yes
O209 . Dy13 . O301 . 72.2(4) yes
O229 . Dy13 . O301 . 72.3(4) yes
O231 . Dy13 . O301 . 143.0(5) yes
O282 . Dy13 . O301 . 79.4(7) yes
O202 . Dy13 . O302 . 126.2(5) yes
O209 . Dy13 . O302 . 75.8(4) yes
O229 . Dy13 . O302 . 72.3(4) yes
O231 . Dy13 . O302 . 128.9(5) yes
O282 . Dy13 . O302 . 133.9(6) yes
O283 . Dy13 . O291 . 135.5(9) yes
O283 . Dy13 . O301 . 74.1(7) yes
O291 . Dy13 . O301 . 132.4(6) yes
O283 . Dy13 . O302 . 125.3(7) yes
O291 . Dy13 . O302 . 73.9(6) yes
O301 . Dy13 . O302 . 59.3(3) yes
O113 . Cu1 . N118 . 84.3(4) yes
O113 . Cu1 . O121 . 176.4(5) yes
N118 . Cu1 . O121 . 97.0(4) yes
O113 . Cu1 . N128 . 96.2(4) yes
N118 . Cu1 . N128 . 163.3(7) yes
O121 . Cu1 . N128 . 83.5(4) yes
O113 . Cu1 . O131 . 87.7(5) yes
N118 . Cu1 . O131 . 97.0(6) yes
O121 . Cu1 . O131 . 88.9(5) yes
N128 . Cu1 . O131 . 99.7(7) yes
O313 . Cu11 . N318 . 84.9(5) yes
O313 . Cu11 . O321 . 171.3(8) yes
N318 . Cu11 . O321 . 94.8(7) yes
O313 . Cu11 . N328 . 96.0(8) yes
N318 . Cu11 . N328 . 169.0(11) yes
O321 . Cu11 . N328 . 82.6(9) yes
O313 . Cu11 . O331 . 96.1(7) yes
N318 . Cu11 . O331 . 92.0(7) yes
O321 . Cu11 . O331 . 92.6(8) yes
N328 . Cu11 . O331 . 98.7(10) yes
O2 . C1 . H11 . 108.5 no
O2 . C1 . H12 . 110.6 no
H11 . C1 . H12 . 109.9 no
O2 . C1 . H13 . 108.6 no
H11 . C1 . H13 . 109.1 no
H12 . C1 . H13 . 110.1 no
Dy3 . O2 . C1 . 124.3(11) yes
Dy3 . O2 . C3 . 113.8(10) yes
C1 . O2 . C3 . 120.6(14) yes
O2 . C3 . C4 . 124.4(17) yes
O2 . C3 . C8 . 114.6(13) yes
C4 . C3 . C8 . 120.4(16) yes
C3 . C4 . C5 . 118.3(18) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 121.6 no
C4 . C5 . C6 . 122(2) yes
C4 . C5 . H51 . 116.7 no
C6 . C5 . H51 . 121.7 no
C5 . C6 . C7 . 123.2(18) yes
C5 . C6 . H61 . 116.4 no
C7 . C6 . H61 . 120.4 no
C6 . C7 . C8 . 114.0(17) yes
C6 . C7 . C10 . 116.8(16) yes
C8 . C7 . C10 . 129.0(17) yes
C7 . C8 . C3 . 122.2(15) yes
C7 . C8 . O9 . 118.9(14) yes
C3 . C8 . O9 . 118.9(13) yes
C8 . O9 . Dy3 . 125.8(9) yes
C8 . O9 . Dy1 . 134.9(9) yes
Dy3 . O9 . Dy1 . 99.0(4) yes
C7 . C10 . O11 . 127.4(18) yes
C7 . C10 . H101 . 116.8 no
O11 . C10 . H101 . 115.8 no
Dy1 . O11 . C10 . 132.3(13) yes
O22 . C21 . H213 . 108.8 no
O22 . C21 . H211 . 109.9 no
H213 . C21 . H211 . 110.0 no
O22 . C21 . H212 . 108.9 no
H213 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.7 no
Dy2 . O22 . C21 . 126.4(14) yes
Dy2 . O22 . C23 . 120.4(10) yes
C21 . O22 . C23 . 113.1(16) yes
O22 . C23 . C24 . 126.7(16) yes
O22 . C23 . C28 . 111.1(14) yes
C24 . C23 . C28 . 122.2(17) yes
C23 . C24 . C25 . 118.0(18) yes
C23 . C24 . H241 . 120.8 no
C25 . C24 . H241 . 121.2 no
C24 . C25 . C26 . 119.5(17) yes
C24 . C25 . H251 . 120.6 no
C26 . C25 . H251 . 119.9 no
C25 . C26 . C27 . 121.1(19) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 118.8 no
C26 . C27 . C28 . 119.2(16) yes
C26 . C27 . C30 . 114.6(17) yes
C28 . C27 . C30 . 126.1(14) yes
C27 . C28 . C23 . 120.0(13) yes
C27 . C28 . O29 . 120.7(13) yes
C23 . C28 . O29 . 119.4(14) yes
C28 . O29 . Dy2 . 125.5(9) yes
C28 . O29 . Dy3 . 134.9(9) yes
Dy2 . O29 . Dy3 . 99.5(3) yes
C27 . C30 . O31 . 133(2) yes
C27 . C30 . H301 . 114.0 no
O31 . C30 . H301 . 113.4 no
Dy3 . O31 . C30 . 128.3(14) yes
O42 . C41 . H412 . 108.3 no
O42 . C41 . H413 . 111.5 no
H412 . C41 . H413 . 108.9 no
O42 . C41 . H411 . 110.3 no
H412 . C41 . H411 . 108.5 no
H413 . C41 . H411 . 109.3 no
Dy1 . O42 . C41 . 128.8(19) yes
Dy1 . O42 . C43 . 112.2(10) yes
C41 . O42 . C43 . 118.6(20) yes
O42 . C43 . C44 . 127(2) yes
O42 . C43 . C48 . 111.0(18) yes
C44 . C43 . C48 . 121(3) yes
C43 . C44 . C45 . 115(2) yes
C43 . C44 . H441 . 126.0 no
C45 . C44 . H441 . 119.4 no
C44 . C45 . C46 . 124(2) yes
C44 . C45 . H451 . 118.2 no
C46 . C45 . H451 . 118.0 no
C45 . C46 . C47 . 119(3) yes
C45 . C46 . H461 . 119.4 no
C47 . C46 . H461 . 121.7 no
C46 . C47 . C48 . 120(2) yes
C46 . C47 . C50 . 117(3) yes
C48 . C47 . C50 . 123(2) yes
C47 . C48 . C43 . 120(2) yes
C47 . C48 . O49 . 120.1(18) yes
C43 . C48 . O49 . 120(2) yes
C48 . O49 . Dy1 . 127.3(11) yes
C48 . O49 . Dy2 . 133.6(12) yes
Dy1 . O49 . Dy2 . 99.0(4) yes
C47 . C50 . O51 . 133(3) yes
C47 . C50 . H501 . 112.9 no
O51 . C50 . H501 . 113.8 no
Dy2 . O51 . C50 . 133(2) yes
O62 . N61 . O63 . 116.1(11) yes
O62 . N61 . O64 . 123.8(15) yes
O63 . N61 . O64 . 120.0(13) yes
Dy1 . O62 . N61 . 101.1(9) yes
Dy1 . O63 . N61 . 93.5(7) yes
O72 . N71 . O73 . 116.2(12) yes
O72 . N71 . O74 . 120.3(15) yes
O73 . N71 . O74 . 123.5(15) yes
Dy2 . O72 . N71 . 104.8(9) yes
Dy2 . O73 . N71 . 92.1(8) yes
O82 . N81 . O83 . 111.9(11) yes
O82 . N81 . O84 . 126.4(15) yes
O83 . N81 . O84 . 121.7(14) yes
Dy3 . O82 . N81 . 101.7(9) yes
Dy3 . O83 . N81 . 97.1(8) yes
O92 . N91 . O93 . 120.3(12) yes
O92 . N91 . O94 . 117.3(14) yes
O93 . N91 . O94 . 122.1(13) yes
Dy3 . O92 . N91 . 126.0(9) yes
Dy3 . O101 . Dy2 . 96.7(3) yes
Dy3 . O101 . Dy1 . 97.3(3) yes
Dy2 . O101 . Dy1 . 99.4(3) yes
Dy3 . O101 . H1011 . 120.9 no
Dy2 . O101 . H1011 . 117.1 no
Dy1 . O101 . H1011 . 120.6 no
Dy3 . O102 . Dy1 . 96.7(3) yes
Dy3 . O102 . Dy2 . 97.1(3) yes
Dy1 . O102 . Dy2 . 97.9(3) yes
Dy3 . O102 . H1021 . 120.0 no
Dy1 . O102 . H1021 . 120.1 no
Dy2 . O102 . H1021 . 119.8 no
Dy2 . O111 . C112 . 141.0(10) yes
O111 . C112 . O113 . 123.2(14) yes
O111 . C112 . C114 . 120.8(15) yes
O113 . C112 . C114 . 116.0(13) yes
C112 . O113 . Cu1 . 115.1(9) yes
C112 . C114 . C115 . 110.8(13) yes
C112 . C114 . N118 . 110.0(13) yes
C115 . C114 . N118 . 117.0(16) yes
C112 . C114 . H1141 . 105.9 no
C115 . C114 . H1141 . 107.7 no
N118 . C114 . H1141 . 104.7 no
C114 . C115 . C116 . 110.7(16) yes
C114 . C115 . C117 . 109.6(16) yes
C116 . C115 . C117 . 112(2) yes
C114 . C115 . H1151 . 108.4 no
C116 . C115 . H1151 . 106.3 no
C117 . C115 . H1151 . 109.2 no
C115 . C116 . H1161 . 109.0 no
C115 . C116 . H1162 . 109.3 no
H1161 . C116 . H1162 . 109.1 no
C115 . C116 . H1163 . 108.9 no
H1161 . C116 . H1163 . 109.3 no
H1162 . C116 . H1163 . 111.1 no
C115 . C117 . H1172 . 109.8 no
C115 . C117 . H1173 . 108.6 no
H1172 . C117 . H1173 . 111.0 no
C115 . C117 . H1171 . 109.5 no
H1172 . C117 . H1171 . 109.0 no
H1173 . C117 . H1171 . 108.9 no
C114 . N118 . Cu1 . 111.5(10) yes
C114 . N118 . H1181 . 109.8 no
Cu1 . N118 . H1181 . 109.8 no
C114 . N118 . H1182 . 108.6 no
Cu1 . N118 . H1182 . 109.1 no
H1181 . N118 . H1182 . 108.0 no
Cu1 . O121 . C122 . 114.6(8) yes
O121 . C122 . O123 . 125.7(13) yes
O121 . C122 . C124 . 116.3(12) yes
O123 . C122 . C124 . 117.9(14) yes
Dy1 1_455 O123 . C122 . 143.9(10) yes
C122 . C124 . C125 . 112.2(17) yes
C122 . C124 . N128 . 110.7(14) yes
C125 . C124 . N128 . 111(2) yes
C122 . C124 . H1241 . 107.6 no
C125 . C124 . H1241 . 107.1 no
N128 . C124 . H1241 . 108.5 no
C124 . C125 . C126 . 114(2) yes
C124 . C125 . C127 . 112(2) yes
C126 . C125 . C127 . 117(3) yes
C124 . C125 . H1251 . 103.9 no
C126 . C125 . H1251 . 103.9 no
C127 . C125 . H1251 . 104.5 no
C125 . C126 . H1262 . 107.0 no
C125 . C126 . H1263 . 107.5 no
H1262 . C126 . H1263 . 111.8 no
C125 . C126 . H1261 . 107.5 no
H1262 . C126 . H1261 . 111.2 no
H1263 . C126 . H1261 . 111.6 no
C125 . C127 . H1272 . 108.5 no
C125 . C127 . H1271 . 111.6 no
H1272 . C127 . H1271 . 108.3 no
C125 . C127 . H1273 . 109.9 no
H1272 . C127 . H1273 . 107.2 no
H1271 . C127 . H1273 . 111.2 no
C124 . N128 . Cu1 . 109.6(10) yes
C124 . N128 . H1281 . 110.1 no
Cu1 . N128 . H1281 . 110.3 no
C124 . N128 . H1282 . 109.2 no
Cu1 . N128 . H1282 . 109.8 no
H1281 . N128 . H1282 . 107.9 no
Cu1 . O131 . C132 . 128.7(13) yes
Cu1 . O131 . H1311 . 87.2 no
C132 . O131 . H1311 . 127.5 no
O131 . C132 . H1321 . 109.8 no
O131 . C132 . H1322 . 109.5 no
H1321 . C132 . H1322 . 108.7 no
O131 . C132 . H1323 . 110.9 no
H1321 . C132 . H1323 . 108.9 no
H1322 . C132 . H1323 . 109.1 no
O202 . C201 . H2012 . 105.1 no
O202 . C201 . H2013 . 112.0 no
H2012 . C201 . H2013 . 103.0 no
O202 . C201 . H2011 . 117.0 no
H2012 . C201 . H2011 . 106.0 no
H2013 . C201 . H2011 . 112.3 no
Dy13 . O202 . C201 . 133.8(19) yes
Dy13 . O202 . C203 . 120.0(15) yes
C201 . O202 . C203 . 105.8(20) yes
O202 . C203 . C204 . 129(3) yes
O202 . C203 . C208 . 110.1(18) yes
C204 . C203 . C208 . 120(3) yes
C203 . C204 . C205 . 119(3) yes
C203 . C204 . H2041 . 121.7 no
C205 . C204 . H2041 . 118.9 no
C204 . C205 . C206 . 122.3(19) yes
C204 . C205 . H2051 . 119.0 no
C206 . C205 . H2051 . 118.7 no
C205 . C206 . C207 . 120(2) yes
C205 . C206 . H2061 . 121.9 no
C207 . C206 . H2061 . 118.6 no
C206 . C207 . C208 . 117.4(19) yes
C206 . C207 . C210 . 111.9(19) yes
C208 . C207 . C210 . 130.6(16) yes
C207 . C208 . C203 . 120.9(17) yes
C207 . C208 . O209 . 121.1(18) yes
C203 . C208 . O209 . 118(2) yes
C208 . O209 . Dy11 . 130.3(14) yes
C208 . O209 . Dy13 . 129.4(14) yes
Dy11 . O209 . Dy13 . 99.1(4) yes
C207 . C210 . O211 . 123.7(19) yes
C207 . C210 . H2101 . 118.2 no
O211 . C210 . H2101 . 118.1 no
Dy11 . O211 . C210 . 133.1(17) yes
O222 . C221 . H2211 . 110.3 no
O222 . C221 . H2213 . 112.8 no
H2211 . C221 . H2213 . 108.9 no
O222 . C221 . H2212 . 109.7 no
H2211 . C221 . H2212 . 105.5 no
H2213 . C221 . H2212 . 109.4 no
Dy12 . O222 . C221 . 130.4(17) yes
Dy12 . O222 . C223 . 117.6(11) yes
C221 . O222 . C223 . 111.6(19) yes
O222 . C223 . C224 . 126.1(20) yes
O222 . C223 . C228 . 107.9(18) yes
C224 . C223 . C228 . 126(2) yes
C223 . C224 . C225 . 120(2) yes
C223 . C224 . H2241 . 122.5 no
C225 . C224 . H2241 . 117.1 no
C224 . C225 . C226 . 119.6(20) yes
C224 . C225 . H2251 . 122.4 no
C226 . C225 . H2251 . 118.0 no
C225 . C226 . C227 . 121(3) yes
C225 . C226 . H2261 . 118.5 no
C227 . C226 . H2261 . 120.6 no
C226 . C227 . C228 . 115(2) yes
C226 . C227 . C230 . 123(2) yes
C228 . C227 . C230 . 122(2) yes
C227 . C228 . C223 . 117.8(18) yes
C227 . C228 . O229 . 121.8(18) yes
C223 . C228 . O229 . 120.4(19) yes
C228 . O229 . Dy12 . 127.9(12) yes
C228 . O229 . Dy13 . 132.0(13) yes
Dy12 . O229 . Dy13 . 99.8(5) yes
C227 . C230 . O231 . 137(3) yes
C227 . C230 . H2301 . 113.7 no
O231 . C230 . H2301 . 109.7 no
Dy13 . O231 . C230 . 130(2) yes
O242 . C241 . H2411 . 111.1 no
O242 . C241 . H2413 . 108.9 no
H2411 . C241 . H2413 . 109.5 no
O242 . C241 . H2412 . 108.6 no
H2411 . C241 . H2412 . 110.8 no
H2413 . C241 . H2412 . 107.9 no
Dy11 . O242 . C241 . 128.7(15) yes
Dy11 . O242 . C243 . 120.8(11) yes
C241 . O242 . C243 . 110.2(18) yes
O242 . C243 . C244 . 127.5(18) yes
O242 . C243 . C248 . 108.7(15) yes
C244 . C243 . C248 . 123.8(19) yes
C243 . C244 . C245 . 118.8(20) yes
C243 . C244 . H2441 . 121.3 no
C245 . C244 . H2441 . 120.0 no
C244 . C245 . C246 . 118.7(19) yes
C244 . C245 . H2451 . 122.8 no
C246 . C245 . H2451 . 118.5 no
C245 . C246 . C247 . 123.3(19) yes
C245 . C246 . H2461 . 120.2 no
C247 . C246 . H2461 . 116.4 no
C246 . C247 . C248 . 118.4(18) yes
C246 . C247 . C250 . 115.8(17) yes
C248 . C247 . C250 . 125.5(18) yes
C247 . C248 . C243 . 116.2(16) yes
C247 . C248 . O249 . 121.0(17) yes
C243 . C248 . O249 . 122.5(17) yes
C248 . O249 . Dy11 . 124.8(11) yes
C248 . O249 . Dy12 . 131.2(11) yes
Dy11 . O249 . Dy12 . 98.8(5) yes
C247 . C250 . O251 . 122(2) yes
C247 . C250 . H2501 . 119.3 no
O251 . C250 . H2501 . 119.1 no
Dy12 . O251 . C250 . 138.6(18) yes
O262 . N261 . O263 . 112.4(18) yes
O262 . N261 . O264 . 122(2) yes
O263 . N261 . O264 . 125(3) yes
Dy11 . O262 . N261 . 94.7(10) yes
Dy11 . O263 . N261 . 103.3(17) yes
O272 . N271 . O273 . 115.9(12) yes
O272 . N271 . O274 . 124.0(14) yes
O273 . N271 . O274 . 120.1(15) yes
Dy12 . O272 . N271 . 102.0(9) yes
Dy12 . O273 . N271 . 92.4(9) yes
O282 . N281 . O283 . 120(2) yes
O282 . N281 . O284 . 120(2) yes
O283 . N281 . O284 . 120(3) yes
Dy13 . O282 . N281 . 96.2(11) yes
Dy13 . O283 . N281 . 92.8(11) yes
Dy13 . O291 . H2911 . 146.4 no
Dy13 . O301 . Dy12 . 98.2(4) yes
Dy13 . O301 . Dy11 . 97.1(3) yes
Dy12 . O301 . Dy11 . 99.0(4) yes
Dy13 . O301 . H3011 . 112.1 no
Dy12 . O301 . H3011 . 134.5 no
Dy11 . O301 . H3011 . 109.6 no
Dy11 . O302 . Dy13 . 95.2(3) yes
Dy11 . O302 . Dy12 . 96.4(4) yes
Dy13 . O302 . Dy12 . 97.8(3) yes
Dy11 . O302 . H3021 . 120.8 no
Dy13 . O302 . H3021 . 120.7 no
Dy12 . O302 . H3021 . 120.1 no
Dy12 . O311 . C312 . 142.4(10) yes
O311 . C312 . O313 . 128.2(15) yes
O311 . C312 . C314 . 115.7(14) yes
O313 . C312 . C314 . 116.0(15) yes
C312 . O313 . Cu11 . 116.2(10) yes
C312 . C314 . C315 . 111.8(14) yes
C312 . C314 . N318 . 109.6(13) yes
C315 . C314 . N318 . 113.7(19) yes
C312 . C314 . H3141 . 107.1 no
C315 . C314 . H3141 . 107.3 no
N318 . C314 . H3141 . 107.0 no
C314 . C315 . C316 . 108.5(19) yes
C314 . C315 . C317 . 112.6(17) yes
C316 . C315 . C317 . 108(2) yes
C314 . C315 . H3151 . 108.8 no
C316 . C315 . H3151 . 109.6 no
C317 . C315 . H3151 . 109.2 no
C315 . C316 . H3163 . 109.6 no
C315 . C316 . H3162 . 108.5 no
H3163 . C316 . H3162 . 109.2 no
C315 . C316 . H3161 . 109.3 no
H3163 . C316 . H3161 . 111.5 no
H3162 . C316 . H3161 . 108.7 no
C315 . C317 . H3173 . 107.9 no
C315 . C317 . H3171 . 109.8 no
H3173 . C317 . H3171 . 108.6 no
C315 . C317 . H3172 . 109.9 no
H3173 . C317 . H3172 . 110.1 no
H3171 . C317 . H3172 . 110.5 no
C314 . N318 . Cu11 . 109.5(12) yes
C314 . N318 . H3181 . 110.3 no
Cu11 . N318 . H3181 . 110.6 no
C314 . N318 . H3182 . 109.4 no
Cu11 . N318 . H3182 . 109.7 no
H3181 . N318 . H3182 . 107.3 no
Cu11 . O321 . C322 . 115.2(16) yes
O321 . C322 . O323 . 122(2) yes
O321 . C322 . C324 . 119.8(18) yes
O323 . C322 . C324 . 117.8(19) yes
Dy11 1_455 O323 . C322 . 137.9(12) yes
C322 . C324 . C325 . 112.6(19) yes
C322 . C324 . N328 . 110.1(17) yes
C325 . C324 . N328 . 111.7(17) yes
C322 . C324 . H3241 . 108.2 no
C325 . C324 . H3241 . 107.0 no
N328 . C324 . H3241 . 106.9 no
C324 . C325 . C326 . 116(2) yes
C324 . C325 . C327 . 114(2) yes
C326 . C325 . C327 . 112(2) yes
C324 . C325 . H3251 . 104.6 no
C326 . C325 . H3251 . 105.8 no
C327 . C325 . H3251 . 103.1 no
C325 . C326 . H3262 . 109.9 no
C325 . C326 . H3261 . 108.0 no
H3262 . C326 . H3261 . 110.5 no
C325 . C326 . H3263 . 108.5 no
H3262 . C326 . H3263 . 110.4 no
H3261 . C326 . H3263 . 109.5 no
C325 . C327 . H3272 . 106.5 no
C325 . C327 . H3273 . 111.5 no
H3272 . C327 . H3273 . 112.1 no
C325 . C327 . H3271 . 105.2 no
H3272 . C327 . H3271 . 107.9 no
H3273 . C327 . H3271 . 113.2 no
C324 . N328 . Cu11 . 108.9(13) yes
C324 . N328 . H3281 . 109.8 no
Cu11 . N328 . H3281 . 110.1 no
C324 . N328 . H3282 . 110.4 no
Cu11 . N328 . H3282 . 110.5 no
H3281 . N328 . H3282 . 107.1 no
Cu11 . O331 . H3312 . 79.9 no
Cu11 . O331 . H3311 . 131.4 no
H3312 . O331 . H3311 . 138.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 . H11 . O31 . 130.3 0.9603 2.60 3.30(3) yes
C4 . H41 . O72 2_555 159.0 0.92769 2.49 3.37(3) yes
C127 . H1273 . C204 2_555 141.5 0.9627 2.56 3.37(3) yes
C205 . H2051 . O93 2_545 144.9 0.9312 2.59 3.39(3) yes
C224 . H2241 . O83 2_544 148.6 0.9256 2.51 3.34(3) yes
C201 . H2012 . O231 . 128.6 1.04616 2.55 3.30(3) yes
O301 . H3011 . O313 . 126.3 0.9035 2.268 2.90(3) yes
O101 . H1011 . O113 . 150.6 0.8224 2.004 2.75(3) yes
O102 . H1021 . O121 1_655 145.2 0.9464 1.924 2.75(3) yes
O302 . H3021 . O321 1_655 127.8 0.9454 2.56 3.23(3) yes
N318 . H3181 . O273 1_455 159.2 0.955 2.520 3.43(3) yes
N318 . H3181 . O274 1_455 147.4 0.955 2.350 3.20(3) yes
N328 . H3281 . O284 . 176.7 0.97 2.42 3.39(3) yes
N328 . H3282 . O264 . 147.3 0.96 2.298 3.15(3) yes
N118 . H1181 . O73 1_455 161.6 0.952 2.406 3.32(3) yes
N118 . H1181 . O74 1_455 145.3 0.952 2.430 3.26(3) yes
N128 . H1281 . O63 . 137.9 0.955 2.475 3.25(3) yes
N128 . H1281 . O64 . 161.8 0.955 2.319 3.24(3) yes
N128 . H1282 . O93 . 133.5 0.964 2.366 3.11(3) yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 15/10/10 at 16:05:50
#
#LIST 12
BLOCK SCALE X'S, U'S
CONT ENANTIO
RIDE C ( 1,X'S) H ( 11,X'S) H ( 12,X'S) H ( 13,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 10,X'S) H ( 101,X'S)
RIDE C ( 21,X'S) H ( 213,X'S) H ( 211,X'S) H ( 212,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 41,X'S) H ( 412,X'S) H ( 413,X'S) H ( 411,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
RIDE C ( 46,X'S) H ( 461,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE O ( 101,X'S) H (1011,X'S)
RIDE O ( 102,X'S) H (1021,X'S)
RIDE C ( 114,X'S) H (1141,X'S)
RIDE C ( 115,X'S) H (1151,X'S)
RIDE C ( 116,X'S) H (1161,X'S) H (1162,X'S) H (1163,X'S)
RIDE C ( 117,X'S) H (1172,X'S) H (1173,X'S) H (1171,X'S)
RIDE C ( 124,X'S) H (1241,X'S)
RIDE C ( 125,X'S) H (1251,X'S)
RIDE C ( 126,X'S) H (1262,X'S) H (1263,X'S) H (1261,X'S)
RIDE C ( 127,X'S) H (1272,X'S) H (1271,X'S) H (1273,X'S)
RIDE O ( 131,X'S) H (1311,X'S)
RIDE C ( 132,X'S) H (1321,X'S) H (1322,X'S) H (1323,X'S)
RIDE C ( 201,X'S) H (2012,X'S) H (2013,X'S) H (2011,X'S)
RIDE C ( 204,X'S) H (2041,X'S)
RIDE C ( 205,X'S) H (2051,X'S)
RIDE C ( 206,X'S) H (2061,X'S)
RIDE C ( 210,X'S) H (2101,X'S)
RIDE C ( 221,X'S) H (2211,X'S) H (2213,X'S) H (2212,X'S)
RIDE C ( 224,X'S) H (2241,X'S)
RIDE C ( 225,X'S) H (2251,X'S)
RIDE C ( 226,X'S) H (2261,X'S)
RIDE C ( 230,X'S) H (2301,X'S)
RIDE C ( 241,X'S) H (2411,X'S) H (2413,X'S) H (2412,X'S)
RIDE C ( 244,X'S) H (2441,X'S)
RIDE C ( 245,X'S) H (2451,X'S)
RIDE C ( 246,X'S) H (2461,X'S)
RIDE C ( 250,X'S) H (2501,X'S)
RIDE O ( 291,X'S) H (2911,X'S)
RIDE O ( 301,X'S) H (3011,X'S)
RIDE O ( 302,X'S) H (3021,X'S)
RIDE C ( 314,X'S) H (3141,X'S)
RIDE C ( 315,X'S) H (3151,X'S)
RIDE C ( 316,X'S) H (3163,X'S) H (3162,X'S) H (3161,X'S)
RIDE C ( 317,X'S) H (3173,X'S) H (3171,X'S) H (3172,X'S)
RIDE C ( 324,X'S) H (3241,X'S)
RIDE C ( 325,X'S) H (3251,X'S)
RIDE C ( 326,X'S) H (3262,X'S) H (3261,X'S) H (3263,X'S)
RIDE C ( 327,X'S) H (3272,X'S) H (3273,X'S) H (3271,X'S)
RIDE O ( 331,X'S) H (3312,X'S) H (3311,X'S)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 15/10/10 at 16:05:50
#
#LIST 16
NO
DISTANCE 1.500000 , 0.020000 = C(207) TO C(210)
ANGLE 120.000000 , 0.200000 = O(284) TO N(281) TO O(283)
ANGLE 120.000000 , 0.200000 = O(282) TO N(281) TO O(283)
DISTANCE 2.400000 , 0.020000 = CU(11) TO O(331)
U(IJ)'S 0.0, 0.010000 = C(5) TO C(6)
U(IJ)'S 0.0, 0.010000 = C(6) TO C(7)
U(IJ)'S 0.0, 0.010000 = C(8) TO O(9)
U(IJ)'S 0.0, 0.010000 = C(10) TO O(11)
U(IJ)'S 0.0, 0.010000 = C(21) TO O(22)
U(IJ)'S 0.0, 0.010000 = C(24) TO C(25)
U(IJ)'S 0.0, 0.010000 = C(27) TO C(28)
U(IJ)'S 0.0, 0.010000 = C(28) TO O(29)
U(IJ)'S 0.0, 0.010000 = O(42) TO C(43)
U(IJ)'S 0.0, 0.010000 = C(43) TO C(44)
U(IJ)'S 0.0, 0.010000 = C(44) TO C(45)
U(IJ)'S 0.0, 0.010000 = C(45) TO C(46)
U(IJ)'S 0.0, 0.010000 = C(46) TO C(47)
U(IJ)'S 0.0, 0.010000 = C(47) TO C(48)
U(IJ)'S 0.0, 0.010000 = C(48) TO O(49)
U(IJ)'S 0.0, 0.010000 = C(50) TO O(51)
U(IJ)'S 0.0, 0.010000 = N(71) TO O(72)
U(IJ)'S 0.0, 0.010000 = N(91) TO O(92)
U(IJ)'S 0.0, 0.010000 = O(111) TO C(112)
U(IJ)'S 0.0, 0.010000 = C(124) TO C(125)
U(IJ)'S 0.0, 0.010000 = C(125) TO C(126)
U(IJ)'S 0.0, 0.010000 = C(126) TO C(127)
U(IJ)'S 0.0, 0.010000 = C(201) TO O(202)
U(IJ)'S 0.0, 0.010000 = O(202) TO C(203)
U(IJ)'S 0.0, 0.010000 = C(203) TO C(204)
U(IJ)'S 0.0, 0.010000 = C(204) TO C(205)
U(IJ)'S 0.0, 0.010000 = C(207) TO C(208)
U(IJ)'S 0.0, 0.010000 = C(210) TO O(211)
U(IJ)'S 0.0, 0.010000 = C(221) TO O(222)
U(IJ)'S 0.0, 0.010000 = C(225) TO C(226)
U(IJ)'S 0.0, 0.010000 = C(230) TO O(231)
U(IJ)'S 0.0, 0.010000 = O(242) TO C(243)
U(IJ)'S 0.0, 0.010000 = C(245) TO C(246)
U(IJ)'S 0.0, 0.010000 = C(246) TO C(247)
U(IJ)'S 0.0, 0.010000 = C(248) TO O(249)
U(IJ)'S 0.0, 0.010000 = N(261) TO O(262)
U(IJ)'S 0.0, 0.010000 = O(263) TO O(264)
U(IJ)'S 0.0, 0.010000 = N(281) TO O(282)
U(IJ)'S 0.0, 0.010000 = O(282) TO O(283)
U(IJ)'S 0.0, 0.010000 = O(283) TO O(284)
U(IJ)'S 0.0, 0.010000 = O(321) TO C(322)
U(IJ)'S 0.0, 0.010000 = C(322) TO O(323)
U(IJ)'S 0.0, 0.010000 = C(327) TO N(328)
U(IJ)'S 0.0, 0.010000 = N(328) TO O(331)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;

# Attachment 'web_deposit_cif_file_3_Pilet_1305298422.publication-GN70-CuY3.cif'

data_2a
_database_code_depnum_ccdc_archive 'CCDC 825782'
#TrackingRef 'web_deposit_cif_file_3_Pilet_1305298422.publication-GN70-CuY3.cif'
_audit_creation_date             11-05-13
_audit_creation_method           CRYSTALS_ver_14.11

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   11.36
_cell_length_b                   24.00
_cell_length_c                   20.66
_cell_angle_alpha                90
_cell_angle_beta                 101.98799(10)
_cell_angle_gamma                90
_cell_volume                     5508.6445(19)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C69 H85 Cu2 N11 O54 Y6
# Dc = 1.56 Fooo = 2616.00 Mu = 35.94 M = 2593.00
# Found Formula = C69 H93 Cu2 N11 O54 Y6
# Dc = 1.57 FOOO = 2616.00 Mu = 35.94 M = 2601.07

_chemical_formula_sum            'C69 H93 Cu2 N11 O54 Y6'
_chemical_formula_moiety         'C69 H93 Cu2 N11 O54 Y6'
_chemical_compound_source        ?
_chemical_formula_weight         2601.07

_cell_measurement_reflns_used    10645
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    110

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.192
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_max          0.396

_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             2616
_exptl_absorpt_coefficient_mu    3.594

# Sheldrick geometric approximatio 0.33 0.50
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_T_max  0.50
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      110
_diffrn_reflns_number            30201
_reflns_number_total             20758
_diffrn_reflns_av_R_equivalents  0.092
# Number of reflections without Friedels Law is 20758
# Number of reflections with Friedels Law is 13436
# Theoretical number of reflections is about 11075

_diffrn_reflns_theta_min         3.395
_diffrn_reflns_theta_max         29.297
_diffrn_measured_fraction_theta_max 0.849

_diffrn_reflns_theta_full        26.178
_diffrn_measured_fraction_theta_full 0.997

_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -15
_reflns_limit_h_max              14
_reflns_limit_k_min              -30
_reflns_limit_k_max              28
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   2.96
_oxford_diffrn_Wilson_scale      0.49

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.30
_refine_diff_density_max         1.88

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         5940
_refine_ls_number_restraints     12
_refine_ls_number_parameters     562
_oxford_refine_ls_R_factor_ref   0.0889
_refine_ls_wR_factor_ref         0.1004
_refine_ls_goodness_of_fit_ref   1.1358
_refine_ls_shift/su_max          0.0093063
_refine_ls_shift/su_mean         0.0001527

# The values computed from all data
_oxford_reflns_number_all        20728
_refine_ls_R_factor_all          0.2348
_refine_ls_wR_factor_all         0.1178

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8274
_refine_ls_R_factor_gt           0.1076
_refine_ls_wR_factor_gt          0.1011

_refine_ls_abs_structure_Flack   1.015(18)
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
10.5 -6.01 6.88
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Oxford Diffraction, (2002). CrysAlis RED.

Oxford Diffraction, (2002). Xcalibur User Manual.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Y1 Y 0.0201(2) 0.35860(16) -0.09475(14) 0.0333(7) 1.0000 Uiso . . . . . .
Y2 Y 0.1242(2) 0.41212(16) 0.06744(14) 0.0352(8) 1.0000 Uiso . U . . . .
Y3 Y 0.0961(2) 0.26742(15) 0.04107(14) 0.0323(7) 1.0000 Uiso . . . . . .
Y11 Y -0.0722(2) 0.55324(16) 0.44275(14) 0.0388(8) 1.0000 Uiso . . . . . .
Y12 Y 0.0198(2) 0.61107(16) 0.60297(14) 0.0380(8) 1.0000 Uiso . . . . . .
Y13 Y -0.0636(3) 0.69888(17) 0.46277(17) 0.0506(9) 1.0000 Uiso . U . . . .
Cu1 Cu 0.5745(3) 0.35653(18) -0.00221(17) 0.0424(9) 1.0000 Uiso . . . . . .
Cu11 Cu 0.4687(3) 0.5724(2) 0.50881(19) 0.0546(11) 1.0000 Uiso . . . . . .
C1 C 0.165(3) 0.1272(14) 0.0149(15) 0.053(8) 1.0000 Uiso . . . . . .
O2 O 0.0990(18) 0.1712(9) -0.0099(10) 0.058(6) 1.0000 Uiso . . . . . .
C3 C 0.034(2) 0.1652(13) -0.0823(14) 0.040(8) 1.0000 Uiso . . . . . .
C4 C -0.001(2) 0.1155(15) -0.1159(14) 0.049(8) 1.0000 Uiso . . . . . .
C5 C -0.064(3) 0.1212(17) -0.1837(17) 0.063(9) 1.0000 Uiso . . . . . .
C6 C -0.084(3) 0.1696(14) -0.2107(16) 0.049(8) 1.0000 Uiso . . . . . .
C7 C -0.049(2) 0.2215(12) -0.1784(14) 0.032(5) 1.0000 Uiso . . . . . .
C8 C 0.006(2) 0.2190(12) -0.1090(14) 0.032(5) 1.0000 Uiso . . . . . .
O9 O 0.0343(15) 0.2620(9) -0.0741(9) 0.040(5) 1.0000 Uiso . . . . . .
C10 C -0.060(3) 0.2720(15) -0.2091(17) 0.055(9) 1.0000 Uiso . . . . . .
O11 O -0.0450(19) 0.3198(11) -0.2013(11) 0.065(6) 1.0000 Uiso . . . . . .
C21 C 0.165(4) 0.467(2) 0.230(2) 0.104(14) 1.0000 Uiso . U . . . .
O22 O 0.1833(19) 0.4232(10) 0.1926(11) 0.066(6) 1.0000 Uiso . U . . . .
C23 C 0.217(2) 0.3733(13) 0.2306(15) 0.043(8) 1.0000 Uiso . . . . . .
C24 C 0.261(3) 0.3700(16) 0.2985(17) 0.063(10) 1.0000 Uiso . U . . . .
C25 C 0.292(3) 0.3182(14) 0.3294(16) 0.051(9) 1.0000 Uiso . U . . . .
C26 C 0.271(3) 0.2716(16) 0.2975(15) 0.054(8) 1.0000 Uiso . . . . . .
C27 C 0.222(2) 0.2730(14) 0.2237(14) 0.042(6) 1.0000 Uiso . . . . . .
C28 C 0.200(2) 0.3251(13) 0.1936(15) 0.042(6) 1.0000 Uiso . . . . . .
O29 O 0.1593(15) 0.3283(8) 0.1259(9) 0.039(5) 1.0000 Uiso . . . . . .
C30 C 0.200(3) 0.2225(15) 0.1963(17) 0.057(9) 1.0000 Uiso . . . . . .
O31 O 0.1548(18) 0.2111(10) 0.1342(11) 0.062(6) 1.0000 Uiso . . . . . .
C41 C -0.188(4) 0.447(2) -0.203(2) 0.122(17) 1.0000 Uiso . U . . . .
O42 O -0.0849(18) 0.4510(9) -0.1533(10) 0.057(6) 1.0000 Uiso . U . . . .
C43 C -0.036(3) 0.5003(14) -0.1274(16) 0.050(8) 1.0000 Uiso . U . . . .
C44 C -0.045(3) 0.5568(17) -0.1562(19) 0.077(11) 1.0000 Uiso . U . . . .
C45 C 0.031(3) 0.6032(17) -0.1235(19) 0.076(11) 1.0000 Uiso . U . . . .
C46 C 0.102(4) 0.5929(18) -0.064(2) 0.090(13) 1.0000 Uiso . U . . . .
C47 C 0.109(3) 0.5405(16) -0.0316(17) 0.062(10) 1.0000 Uiso . U . . . .
C48 C 0.040(3) 0.4968(14) -0.0698(16) 0.047(5) 1.0000 Uiso . . . . . .
O49 O 0.0562(16) 0.4449(9) -0.0401(10) 0.047(5) 1.0000 Uiso . . . . . .
C50 C 0.185(3) 0.537(2) 0.032(2) 0.086(13) 1.0000 Uiso . U . . . .
O51 O 0.199(2) 0.5049(11) 0.0692(13) 0.074(7) 1.0000 Uiso . U . . . .
N61 N 0.212(2) 0.3790(12) -0.1651(14) 0.056(8) 1.0000 Uiso . . . . . .
O62 O 0.1343(19) 0.4152(11) -0.1614(11) 0.069(6) 1.0000 Uiso . . . . . .
O63 O 0.2144(17) 0.3326(9) -0.1362(10) 0.056(6) 1.0000 Uiso . . . . . .
O64 O 0.2990(18) 0.3905(9) -0.1962(11) 0.060(6) 1.0000 Uiso . . . . . .
N71 N -0.101(2) 0.4490(12) 0.1104(12) 0.048(7) 1.0000 Uiso . . . . . .
O72 O -0.0323(17) 0.4783(9) 0.0810(10) 0.053(6) 1.0000 Uiso . . . . . .
O73 O -0.0779(17) 0.4036(9) 0.1283(10) 0.051(6) 1.0000 Uiso . . . . . .
O74 O -0.1929(18) 0.4766(9) 0.1211(10) 0.057(6) 1.0000 Uiso . . . . . .
N81 N -0.141(2) 0.2414(10) 0.0680(12) 0.044(6) 1.0000 Uiso . . . . . .
O82 O -0.1071(16) 0.2277(8) 0.0184(10) 0.046(5) 1.0000 Uiso . . . . . .
O83 O -0.0613(18) 0.2676(10) 0.1094(10) 0.059(6) 1.0000 Uiso . . . . . .
O84 O -0.2410(19) 0.2336(10) 0.0797(11) 0.063(6) 1.0000 Uiso . . . . . .
N91 N 0.369(2) 0.2421(10) 0.0138(13) 0.048(7) 1.0000 Uiso . . . . . .
O92 O 0.3068(16) 0.2445(8) 0.0565(9) 0.042(5) 1.0000 Uiso . . . . . .
O93 O 0.324(2) 0.2413(10) -0.0441(12) 0.074(7) 1.0000 Uiso . . . . . .
O94 O 0.489(2) 0.2473(12) 0.0339(14) 0.097(9) 1.0000 Uiso . . . . . .
O101 O 0.1759(14) 0.3458(8) -0.0058(9) 0.033(4) 1.0000 Uiso . . . . . .
O102 O -0.0171(13) 0.3494(7) 0.0122(8) 0.030(4) 1.0000 Uiso . . . . . .
O111 O 0.3371(18) 0.4111(10) 0.0981(10) 0.058(6) 1.0000 Uiso . . . . . .
C112 C 0.423(2) 0.3941(12) 0.0736(14) 0.036(7) 1.0000 Uiso . . . . . .
O113 O 0.4214(16) 0.3747(7) 0.0190(9) 0.037(5) 1.0000 Uiso . . . . . .
C114 C 0.552(2) 0.3936(13) 0.1236(13) 0.041(8) 1.0000 Uiso . . . . . .
C115 C 0.538(3) 0.3731(15) 0.1927(18) 0.068(11) 1.0000 Uiso . . . . . .
C116 C 0.508(3) 0.3147(14) 0.1941(16) 0.059(9) 1.0000 Uiso . . . . . .
C117 C 0.650(3) 0.3928(19) 0.245(2) 0.091(13) 1.0000 Uiso . . . . . .
N118 N 0.6352(17) 0.3649(10) 0.0944(11) 0.032(5) 1.0000 Uiso . . . . . .
O121 O 0.7289(13) 0.3444(7) -0.0248(8) 0.028(4) 1.0000 Uiso . . . . . .
C122 C 0.727(2) 0.3367(12) -0.0868(14) 0.040(7) 1.0000 Uiso . . . . . .
O123 O 0.8143(15) 0.3437(8) -0.1143(9) 0.044(5) 1.0000 Uiso . . . . . .
C124 C 0.604(3) 0.3277(14) -0.1347(16) 0.056(9) 1.0000 Uiso . U . . . .
C125 C 0.604(3) 0.2733(16) -0.1726(16) 0.069(10) 1.0000 Uiso D U . . . .
C126 C 0.642(4) 0.2209(19) -0.129(2) 0.100(14) 1.0000 Uiso . U . . . .
C127 C 0.494(3) 0.261(2) -0.220(2) 0.112(15) 1.0000 Uiso D U . . . .
N128 N 0.510(2) 0.3232(10) -0.0911(11) 0.045(6) 1.0000 Uiso . . . . . .
O131 O 0.584(2) 0.4516(11) -0.0360(12) 0.085(8) 1.0000 Uiso . . . . . .
C132 C 0.684(3) 0.4840(16) -0.0469(17) 0.069(10) 1.0000 Uiso . . . . . .
C201 C -0.168(4) 0.7883(16) 0.315(2) 0.110(9) 1.0000 Uiso D . . . . .
O202 O -0.132(3) 0.7360(14) 0.3420(16) 0.110(9) 1.0000 Uiso D U . . . .
C203 C -0.163(3) 0.6938(16) 0.2904(17) 0.060(9) 1.0000 Uiso . U . . . .
C204 C -0.220(3) 0.7061(15) 0.2242(15) 0.055(9) 1.0000 Uiso . U . . . .
C205 C -0.248(3) 0.6616(14) 0.1831(17) 0.053(9) 1.0000 Uiso . U . . . .
C206 C -0.229(3) 0.6088(17) 0.2010(17) 0.066(10) 1.0000 Uiso . . . . . .
C207 C -0.168(3) 0.5978(14) 0.2688(16) 0.050(9) 1.0000 Uiso . . . . . .
C208 C -0.144(3) 0.6422(16) 0.3120(19) 0.064(10) 1.0000 Uiso . . . . . .
O209 O -0.0942(17) 0.6326(9) 0.3787(10) 0.053(6) 1.0000 Uiso . U . . . .
C210 C -0.148(3) 0.5419(17) 0.286(2) 0.073(11) 1.0000 Uiso . U . . . .
O211 O -0.120(2) 0.5134(13) 0.3333(15) 0.094(9) 1.0000 Uiso . U . . . .
C221 C 0.184(4) 0.6721(19) 0.754(2) 0.094(13) 1.0000 Uiso . U . . . .
O222 O 0.112(2) 0.6820(10) 0.6952(12) 0.072(7) 1.0000 Uiso . U . . . .
C223 C 0.074(3) 0.7391(15) 0.6834(17) 0.053(9) 1.0000 Uiso . U . . . .
C224 C 0.079(3) 0.7790(15) 0.7303(18) 0.066(10) 1.0000 Uiso . U . . . .
C225 C 0.045(2) 0.8347(14) 0.7144(16) 0.048(8) 1.0000 Uiso . U . . . .
C226 C -0.001(3) 0.8452(17) 0.6527(18) 0.068(10) 1.0000 Uiso . . . . . .
C227 C -0.016(3) 0.8047(17) 0.5970(19) 0.070(10) 1.0000 Uiso . . . . . .
C228 C 0.021(3) 0.7470(14) 0.6198(16) 0.049(8) 1.0000 Uiso . . . . . .
O229 O 0.0089(18) 0.7068(10) 0.5748(12) 0.063(6) 1.0000 Uiso . . . . . .
C230 C -0.062(3) 0.8150(18) 0.531(2) 0.077(11) 1.0000 Uiso . . . . . .
O231 O -0.083(2) 0.7933(12) 0.4812(14) 0.093(8) 1.0000 Uiso . . . . . .
C241 C -0.217(3) 0.4205(19) 0.427(2) 0.093(13) 1.0000 Uiso . . . . . .
O242 O -0.1397(19) 0.4571(10) 0.4707(11) 0.067(6) 1.0000 Uiso . . . . . .
C243 C -0.113(2) 0.4338(12) 0.5366(13) 0.032(7) 1.0000 Uiso . . . . . .
C244 C -0.144(3) 0.3865(16) 0.5576(18) 0.066(10) 1.0000 Uiso . . . . . .
C245 C -0.104(3) 0.3734(16) 0.6279(18) 0.070(11) 1.0000 Uiso . . . . . .
C246 C -0.034(3) 0.4117(15) 0.6696(16) 0.057(8) 1.0000 Uiso . . . . . .
C247 C -0.008(3) 0.4631(14) 0.6480(16) 0.052(8) 1.0000 Uiso . . . . . .
C248 C -0.044(3) 0.4724(15) 0.5750(17) 0.058(9) 1.0000 Uiso . . . . . .
O249 O -0.0095(16) 0.5223(9) 0.5534(10) 0.046(5) 1.0000 Uiso . . . . . .
C250 C 0.061(2) 0.4998(14) 0.6965(15) 0.046(8) 1.0000 Uiso . . . . . .
O251 O 0.069(2) 0.5469(11) 0.6883(11) 0.071(7) 1.0000 Uiso . . . . . .
N261 N 0.158(2) 0.5071(12) 0.4116(14) 0.060(8) 1.0000 Uiso . U . . . .
O262 O 0.1294(18) 0.5551(10) 0.3910(10) 0.058(6) 1.0000 Uiso . U . . . .
O263 O 0.0908(19) 0.4824(10) 0.4457(11) 0.068(7) 1.0000 Uiso . . . . . .
O264 O 0.253(2) 0.4855(11) 0.4059(12) 0.075(7) 1.0000 Uiso . . . . . .
N271 N -0.202(2) 0.6039(12) 0.6653(13) 0.053(7) 1.0000 Uiso . . . . . .
O272 O -0.1261(18) 0.6431(9) 0.6715(10) 0.055(6) 1.0000 Uiso . . . . . .
O273 O -0.1813(18) 0.5631(10) 0.6312(11) 0.062(6) 1.0000 Uiso . . . . . .
O274 O -0.2793(16) 0.6030(8) 0.6968(10) 0.048(5) 1.0000 Uiso . . . . . .
N281 N 0.151(2) 0.7120(7) 0.4102(13) 0.180(10) 1.0000 Uiso D . . . . .
O282 O 0.140(3) 0.7385(8) 0.4624(14) 0.180(10) 1.0000 Uiso D U . . . .
O283 O 0.061(3) 0.6903(9) 0.3745(15) 0.180(10) 1.0000 Uiso D . . . . .
O284 O 0.257(3) 0.7079(9) 0.3942(16) 0.180(10) 1.0000 Uiso D U . . . .
O291 O -0.279(3) 0.7171(15) 0.4409(18) 0.127(11) 1.0000 Uiso . U . . . .
O301 O 0.0599(13) 0.6196(7) 0.4951(8) 0.027(4) 1.0000 Uiso . . . . . .
O302 O -0.1392(15) 0.6209(9) 0.5100(9) 0.040(5) 1.0000 Uiso . . . . . .
O311 O 0.2311(16) 0.5961(8) 0.6214(9) 0.046(5) 1.0000 Uiso . . . . . .
C312 C 0.314(2) 0.5821(12) 0.5950(14) 0.041(8) 1.0000 Uiso . . . . . .
O313 O 0.3130(17) 0.5862(8) 0.5317(10) 0.049(5) 1.0000 Uiso . . . . . .
C314 C 0.423(3) 0.5528(15) 0.6374(16) 0.061(9) 1.0000 Uiso . . . . . .
C315 C 0.388(3) 0.5064(16) 0.6837(18) 0.073(11) 1.0000 Uiso . . . . . .
C316 C 0.497(3) 0.4860(18) 0.7297(17) 0.080(12) 1.0000 Uiso . . . . . .
C317 C 0.326(3) 0.4599(15) 0.6457(16) 0.061(9) 1.0000 Uiso . . . . . .
N318 N 0.511(2) 0.5390(10) 0.5967(11) 0.047(6) 1.0000 Uiso . . . . . .
O321 O 0.614(2) 0.5458(11) 0.4828(12) 0.078(7) 1.0000 Uiso . U . . . .
C322 C 0.628(3) 0.5610(14) 0.4241(16) 0.055(9) 1.0000 Uiso . U . . . .
O323 O 0.7220(19) 0.5530(10) 0.4044(11) 0.064(6) 1.0000 Uiso . . . . . .
C324 C 0.519(3) 0.5927(13) 0.3810(15) 0.047(8) 1.0000 Uiso . . . . . .
C325 C 0.489(3) 0.5700(13) 0.3078(15) 0.046(8) 1.0000 Uiso . . . . . .
C326 C 0.483(4) 0.5087(19) 0.311(2) 0.108(15) 1.0000 Uiso . . . . . .
C327 C 0.394(3) 0.5974(18) 0.267(2) 0.089(13) 1.0000 Uiso . . . . . .
N328 N 0.419(3) 0.5920(15) 0.4149(19) 0.100(7) 1.0000 Uiso . . . . . .
O331 O 0.540(2) 0.6853(12) 0.5547(14) 0.100(7) 1.0000 Uiso . . . . . .
H11 H 0.2063 0.1351 0.0604 0.0640 1.0000 Uiso R . . . . .
H13 H 0.2238 0.1228 -0.0127 0.0642 1.0000 Uiso R . . . . .
H12 H 0.1185 0.0932 0.0144 0.0639 1.0000 Uiso R . . . . .
H41 H 0.0192 0.0805 -0.0947 0.0599 1.0000 Uiso R . . . . .
H51 H -0.0870 0.0885 -0.2086 0.0660 1.0000 Uiso R . . . . .
H61 H -0.1248 0.1699 -0.2558 0.0631 1.0000 Uiso R . . . . .
H101 H -0.1003 0.2669 -0.2545 0.0563 1.0000 Uiso R . . . . .
H241 H 0.2797 0.4027 0.3231 0.0601 1.0000 Uiso R . . . . .
H251 H 0.3229 0.3156 0.3753 0.0531 1.0000 Uiso R . . . . .
H261 H 0.2874 0.2373 0.3186 0.0561 1.0000 Uiso R . . . . .
H301 H 0.2154 0.1905 0.2240 0.0472 1.0000 Uiso R . . . . .
H413 H -0.2299 0.4101 -0.2126 0.1190 1.0000 Uiso R . . . . .
H411 H -0.1654 0.4586 -0.2441 0.1190 1.0000 Uiso R . . . . .
H412 H -0.2447 0.4727 -0.1918 0.1190 1.0000 Uiso R . . . . .
H451 H 0.0222 0.6385 -0.1441 0.1040 1.0000 Uiso R . . . . .
H461 H 0.1561 0.6225 -0.0432 0.0980 1.0000 Uiso R . . . . .
H1141 H 0.5788 0.4332 0.1287 0.0420 1.0000 Uiso R . . . . .
H1151 H 0.4673 0.3921 0.2039 0.0530 1.0000 Uiso R . . . . .
H1161 H 0.4818 0.3053 0.2347 0.0860 1.0000 Uiso R . . . . .
H1163 H 0.5823 0.2930 0.1933 0.0860 1.0000 Uiso R . . . . .
H1162 H 0.4462 0.3042 0.1559 0.0860 1.0000 Uiso R . . . . .
H1172 H 0.6359 0.3853 0.2897 0.0950 1.0000 Uiso R . . . . .
H1171 H 0.6663 0.4322 0.2416 0.0950 1.0000 Uiso R . . . . .
H1173 H 0.7200 0.3716 0.2395 0.0951 1.0000 Uiso R . . . . .
H1241 H 0.5818 0.3600 -0.1656 0.0620 1.0000 Uiso R . . . . .
H1251 H 0.6728 0.2773 -0.1952 0.1101 1.0000 Uiso R . . . . .
H1272 H 0.4975 0.2312 -0.2523 0.1180 1.0000 Uiso R . . . . .
H1273 H 0.4799 0.2964 -0.2460 0.1179 1.0000 Uiso R . . . . .
H1271 H 0.4257 0.2552 -0.2000 0.1180 1.0000 Uiso R . . . . .
H2011 H -0.1316 0.8132 0.3511 0.1080 1.0000 Uiso R . . . . .
H2012 H -0.2570 0.7918 0.3087 0.1080 1.0000 Uiso R . . . . .
H2013 H -0.1448 0.7994 0.2744 0.1080 1.0000 Uiso R . . . . .
H2041 H -0.2352 0.7433 0.2085 0.0621 1.0000 Uiso R . . . . .
H2051 H -0.2913 0.6682 0.1392 0.0671 1.0000 Uiso R . . . . .
H2061 H -0.2436 0.5790 0.1702 0.0610 1.0000 Uiso R . . . . .
H2101 H -0.1658 0.5173 0.2488 0.0622 1.0000 Uiso R . . . . .
H2212 H 0.2206 0.6350 0.7529 0.1000 1.0000 Uiso R . . . . .
H2213 H 0.1395 0.6724 0.7895 0.1000 1.0000 Uiso R . . . . .
H2211 H 0.2481 0.6993 0.7638 0.1000 1.0000 Uiso R . . . . .
H2241 H 0.1118 0.7707 0.7757 0.0551 1.0000 Uiso R . . . . .
H2251 H 0.0508 0.8619 0.7486 0.0751 1.0000 Uiso R . . . . .
H2261 H -0.0245 0.8823 0.6403 0.0581 1.0000 Uiso R . . . . .
H2301 H -0.0943 0.8522 0.5249 0.0711 1.0000 Uiso R . . . . .
H2411 H -0.2326 0.4365 0.3832 0.0951 1.0000 Uiso R . . . . .
H2413 H -0.2908 0.4185 0.4431 0.0950 1.0000 Uiso R . . . . .
H2412 H -0.1847 0.3828 0.4249 0.0950 1.0000 Uiso R . . . . .
H2441 H -0.1847 0.3596 0.5273 0.0641 1.0000 Uiso R . . . . .
H2451 H -0.1304 0.3397 0.6441 0.0640 1.0000 Uiso R . . . . .
H2461 H -0.0056 0.4018 0.7151 0.0629 1.0000 Uiso R . . . . .
H2501 H 0.0904 0.4845 0.7389 0.0510 1.0000 Uiso R . . . . .
H3141 H 0.4654 0.5826 0.6674 0.0480 1.0000 Uiso R . . . . .
H3151 H 0.3346 0.5230 0.7115 0.0630 1.0000 Uiso R . . . . .
H3161 H 0.4769 0.4707 0.7699 0.1040 1.0000 Uiso R . . . . .
H3163 H 0.5541 0.5176 0.7434 0.1040 1.0000 Uiso R . . . . .
H3162 H 0.5364 0.4585 0.7079 0.1040 1.0000 Uiso R . . . . .
H3172 H 0.3069 0.4298 0.6735 0.0851 1.0000 Uiso R . . . . .
H3171 H 0.2512 0.4739 0.6183 0.0850 1.0000 Uiso R . . . . .
H3173 H 0.3748 0.4443 0.6163 0.0851 1.0000 Uiso R . . . . .
H3241 H 0.5481 0.6320 0.3777 0.0540 1.0000 Uiso R . . . . .
H3251 H 0.5587 0.5773 0.2859 0.0740 1.0000 Uiso R . . . . .
H3262 H 0.4514 0.4957 0.2656 0.0921 1.0000 Uiso R . . . . .
H3261 H 0.5601 0.4905 0.3284 0.0920 1.0000 Uiso R . . . . .
H3263 H 0.4261 0.4993 0.3384 0.0921 1.0000 Uiso R . . . . .
H3272 H 0.3885 0.5909 0.2196 0.1061 1.0000 Uiso R . . . . .
H3273 H 0.3995 0.6368 0.2753 0.1060 1.0000 Uiso R . . . . .
H3271 H 0.3184 0.5838 0.2779 0.1060 1.0000 Uiso R . . . . .
H501 H 0.2325 0.5714 0.0466 0.0768 1.0000 Uiso R . . . . .
H1321 H 0.6583 0.5206 -0.0619 0.0691 1.0000 Uiso R . . . . .
H1322 H 0.7444 0.4867 -0.0062 0.0691 1.0000 Uiso R . . . . .
H1323 H 0.7200 0.4662 -0.0800 0.0691 1.0000 Uiso R . . . . .
H1313 H 0.5041 0.4638 -0.0574 0.0846 1.0000 Uiso R . . . . .
H1021 H -0.0991 0.3511 0.0179 0.0269 1.0000 Uiso R . . . . .
H1011 H 0.2578 0.3448 -0.0118 0.0267 1.0000 Uiso R . . . . .
H3011 H 0.1425 0.6199 0.4904 0.0374 1.0000 Uiso R . . . . .
H3021 H -0.2217 0.6204 0.5149 0.0322 1.0000 Uiso R . . . . .
H3311 H 0.6009 0.7093 0.5805 0.1221 1.0000 Uiso R . . . . .
H3312 H 0.4716 0.7102 0.5345 0.1221 1.0000 Uiso R . . . . .
H2911 H -0.2959 0.7204 0.4858 0.0922 1.0000 Uiso R . . . . .
H441 H -0.1022 0.5608 -0.1974 0.0976 1.0000 Uiso R . . . . .
H1261 H 0.6362 0.1877 -0.1543 0.1549 1.0000 Uiso R . . . . .
H1262 H 0.7235 0.2281 -0.1093 0.1549 1.0000 Uiso R . . . . .
H1263 H 0.5966 0.2168 -0.0953 0.1549 1.0000 Uiso R . . . . .
H211 H 0.1422 0.4974 0.2013 0.1127 1.0000 Uiso R . . . . .
H212 H 0.2431 0.4731 0.2564 0.1127 1.0000 Uiso R . . . . .
H213 H 0.1091 0.4632 0.2588 0.1127 1.0000 Uiso R . . . . .
H1281 H 0.4389 0.3434 -0.1150 0.0939 1.0000 Uiso . . . . . .
H1282 H 0.4845 0.2853 -0.0878 0.0939 1.0000 Uiso . . . . . .
H1181 H 0.7101 0.3860 0.0971 0.0625 1.0000 Uiso . . . . . .
H1182 H 0.6513 0.3304 0.1120 0.0625 1.0000 Uiso . . . . . .
H3181 H 0.5887 0.5476 0.6188 0.0819 1.0000 Uiso . . . . . .
H3182 H 0.5050 0.4979 0.5927 0.0819 1.0000 Uiso . . . . . .
H3281 H 0.3790 0.6289 0.4089 0.1084 1.0000 Uiso . . . . . .
H3282 H 0.3631 0.5662 0.3912 0.1084 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.5301(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 . O123 1_455 2.316(17) yes
Y1 . Y3 . 3.522(4) yes
Y1 . O9 . 2.36(2) yes
Y1 . C10 . 3.14(4) yes
Y1 . O11 . 2.36(2) yes
Y1 . O42 . 2.69(2) yes
Y1 . O49 . 2.35(2) yes
Y1 . N61 . 2.90(3) yes
Y1 . O62 . 2.48(2) yes
Y1 . O63 . 2.603(19) yes
Y1 . O101 . 2.292(17) yes
Y1 . O102 . 2.344(16) yes
Y2 . O22 . 2.55(2) yes
Y2 . O29 . 2.337(19) yes
Y2 . O49 . 2.33(2) yes
Y2 . O51 . 2.38(3) yes
Y2 . N71 . 3.01(2) yes
Y2 . O72 . 2.44(2) yes
Y2 . O73 . 2.845(19) yes
Y2 . O101 . 2.352(18) yes
Y2 . O102 . 2.319(17) yes
Y2 . O111 . 2.37(2) yes
Y3 . O2 . 2.54(2) yes
Y3 . O9 . 2.339(19) yes
Y3 . O29 . 2.280(19) yes
Y3 . O31 . 2.33(2) yes
Y3 . N81 . 2.93(2) yes
Y3 . O82 . 2.451(18) yes
Y3 . O83 . 2.50(2) yes
Y3 . O92 . 2.411(18) yes
Y3 . O101 . 2.380(18) yes
Y3 . O102 . 2.359(17) yes
Y11 . O323 1_455 2.31(2) yes
Y11 . O209 . 2.30(2) yes
Y11 . O211 . 2.41(3) yes
Y11 . O242 . 2.54(2) yes
Y11 . O249 . 2.37(2) yes
Y11 . N261 . 3.03(3) yes
Y11 . O262 . 2.72(2) yes
Y11 . O263 . 2.50(2) yes
Y11 . O301 . 2.299(16) yes
Y11 . O302 . 2.364(19) yes
Y12 . Y13 . 3.548(5) yes
Y12 . O222 . 2.61(2) yes
Y12 . O229 . 2.37(2) yes
Y12 . O249 . 2.36(2) yes
Y12 . O251 . 2.32(2) yes
Y12 . N271 . 3.07(3) yes
Y12 . O272 . 2.514(19) yes
Y12 . O273 . 2.73(2) yes
Y12 . O301 . 2.375(16) yes
Y12 . O302 . 2.358(18) yes
Y12 . O311 . 2.377(18) yes
Y13 . O202 . 2.61(3) yes
Y13 . O209 . 2.33(2) yes
Y13 . O229 . 2.30(2) yes
Y13 . C230 . 3.12(4) yes
Y13 . O231 . 2.32(3) yes
Y13 . N281 . 2.88(3) yes
Y13 . O282 . 2.50(4) yes
Y13 . O283 . 2.54(4) yes
Y13 . O291 . 2.43(3) yes
Y13 . O301 . 2.375(17) yes
Y13 . O302 . 2.35(2) yes
Cu1 . O113 . 1.929(17) yes
Cu1 . N118 . 1.98(2) yes
Cu1 . O121 . 1.928(14) yes
Cu1 . N128 . 2.00(2) yes
Cu1 . O131 . 2.40(3) yes
Cu11 . O313 . 1.952(19) yes
Cu11 . N318 . 1.95(2) yes
Cu11 . O321 . 1.95(2) yes
Cu11 . N328 . 1.96(4) yes
C1 . O2 . 1.33(3) yes
C1 . H11 . 0.980 no
C1 . H13 . 0.974 no
C1 . H12 . 0.968 no
O2 . C3 . 1.53(3) yes
C3 . C4 . 1.40(4) yes
C3 . C8 . 1.42(4) yes
C4 . C5 . 1.44(4) yes
C4 . H41 . 0.953 no
C5 . C6 . 1.29(4) yes
C5 . H51 . 0.944 no
C6 . C7 . 1.43(4) yes
C6 . H61 . 0.952 no
C7 . C8 . 1.44(4) yes
C7 . C10 . 1.36(4) yes
C8 . O9 . 1.26(3) yes
C10 . O11 . 1.17(4) yes
C10 . H101 . 0.962 no
C21 . O22 . 1.35(5) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
O22 . C23 . 1.44(4) yes
C23 . C24 . 1.39(4) yes
C23 . C28 . 1.38(4) yes
C24 . C25 . 1.41(4) yes
C24 . H241 . 0.933 no
C25 . C26 . 1.30(4) yes
C25 . H251 . 0.944 no
C26 . C27 . 1.51(4) yes
C26 . H261 . 0.932 no
C27 . C28 . 1.39(4) yes
C27 . C30 . 1.34(4) yes
C28 . O29 . 1.38(3) yes
C30 . O31 . 1.31(4) yes
C30 . H301 . 0.953 no
C41 . O42 . 1.39(5) yes
C41 . H413 . 0.995 no
C41 . H411 . 0.977 no
C41 . H412 . 0.963 no
O42 . C43 . 1.37(4) yes
C43 . C44 . 1.47(5) yes
C43 . C48 . 1.31(4) yes
C44 . C45 . 1.48(5) yes
C44 . H441 . 0.965 no
C45 . C46 . 1.35(5) yes
C45 . H451 . 0.944 no
C46 . C47 . 1.42(5) yes
C46 . H461 . 0.979 no
C47 . C48 . 1.44(5) yes
C47 . C50 . 1.42(5) yes
C48 . O49 . 1.38(4) yes
C50 . O51 . 1.08(4) yes
C50 . H501 . 0.988 no
N61 . O62 . 1.25(3) yes
N61 . O63 . 1.26(3) yes
N61 . O64 . 1.31(3) yes
N71 . O72 . 1.30(3) yes
N71 . O73 . 1.16(3) yes
N71 . O74 . 1.29(3) yes
N81 . O82 . 1.21(3) yes
N81 . O83 . 1.27(3) yes
N81 . O84 . 1.23(3) yes
N91 . O92 . 1.24(3) yes
N91 . O93 . 1.20(3) yes
N91 . O94 . 1.34(3) yes
O101 . H1011 . 0.964 no
O102 . H1021 . 0.964 no
O111 . C112 . 1.26(3) yes
C112 . O113 . 1.22(3) yes
C112 . C114 . 1.61(4) yes
C114 . C115 . 1.55(4) yes
C114 . N118 . 1.40(3) yes
C114 . H1141 . 0.996 no
C115 . C116 . 1.44(4) yes
C115 . C117 . 1.57(5) yes
C115 . H1151 . 0.992 no
C116 . H1161 . 0.976 no
C116 . H1163 . 0.991 no
C116 . H1162 . 0.976 no
C117 . H1172 . 0.982 no
C117 . H1171 . 0.968 no
C117 . H1173 . 0.970 no
N118 . H1181 . 0.981 no
N118 . H1182 . 0.907 no
O121 . C122 . 1.29(3) yes
C122 . O123 . 1.25(3) yes
C122 . C124 . 1.55(4) yes
C124 . C125 . 1.52(5) yes
C124 . N128 . 1.53(3) yes
C124 . H1241 . 1.005 no
C125 . C126 . 1.55(5) yes
C125 . C127 . 1.454(19) yes
C125 . H1251 . 0.994 no
C126 . H1261 . 0.950 no
C126 . H1262 . 0.950 no
C126 . H1263 . 0.950 no
C127 . H1272 . 0.977 no
C127 . H1273 . 0.996 no
C127 . H1271 . 0.967 no
N128 . H1281 . 0.984 no
N128 . H1282 . 0.962 no
O131 . C132 . 1.43(4) yes
O131 . H1313 . 0.970 no
C132 . H1321 . 0.958 no
C132 . H1322 . 0.970 no
C132 . H1323 . 0.964 no
C201 . O202 . 1.398(19) yes
C201 . H2011 . 0.976 no
C201 . H2012 . 0.995 no
C201 . H2013 . 0.969 no
O202 . C203 . 1.46(4) yes
C203 . C204 . 1.42(4) yes
C203 . C208 . 1.32(5) yes
C204 . C205 . 1.36(4) yes
C204 . H2041 . 0.953 no
C205 . C206 . 1.33(5) yes
C205 . H2051 . 0.950 no
C206 . C207 . 1.45(4) yes
C206 . H2061 . 0.948 no
C207 . C208 . 1.38(4) yes
C207 . C210 . 1.39(5) yes
C208 . O209 . 1.39(4) yes
C210 . O211 . 1.18(4) yes
C210 . H2101 . 0.955 no
C221 . O222 . 1.35(4) yes
C221 . H2212 . 0.986 no
C221 . H2213 . 0.969 no
C221 . H2211 . 0.963 no
O222 . C223 . 1.44(4) yes
C223 . C224 . 1.35(4) yes
C223 . C228 . 1.34(4) yes
C224 . C225 . 1.41(4) yes
C224 . H2241 . 0.956 no
C225 . C226 . 1.30(4) yes
C225 . H2251 . 0.954 no
C226 . C227 . 1.49(5) yes
C226 . H2261 . 0.951 no
C227 . C228 . 1.49(5) yes
C227 . C230 . 1.38(5) yes
C228 . O229 . 1.33(4) yes
C230 . O231 . 1.13(4) yes
C230 . H2301 . 0.965 no
C241 . O242 . 1.42(4) yes
C241 . H2411 . 0.965 no
C241 . H2413 . 0.966 no
C241 . H2412 . 0.980 no
O242 . C243 . 1.44(3) yes
C243 . C244 . 1.29(4) yes
C243 . C248 . 1.36(4) yes
C244 . C245 . 1.46(5) yes
C244 . H2441 . 0.949 no
C245 . C246 . 1.39(4) yes
C245 . H2451 . 0.951 no
C246 . C247 . 1.36(4) yes
C246 . H2461 . 0.960 no
C247 . C248 . 1.49(4) yes
C247 . C250 . 1.44(4) yes
C248 . O249 . 1.37(4) yes
C250 . O251 . 1.15(3) yes
C250 . H2501 . 0.945 no
N261 . O262 . 1.25(3) yes
N261 . O263 . 1.29(3) yes
N261 . O264 . 1.22(3) yes
N271 . O272 . 1.27(3) yes
N271 . O273 . 1.26(3) yes
N271 . O274 . 1.19(3) yes
N281 . O282 . 1.280(19) yes
N281 . O283 . 1.241(18) yes
N281 . O284 . 1.321(18) yes
O291 . H2911 . 0.988 no
O301 . H3011 . 0.963 no
O302 . H3021 . 0.963 no
O311 . C312 . 1.23(3) yes
C312 . O313 . 1.31(3) yes
C312 . C314 . 1.53(4) yes
C314 . C315 . 1.57(5) yes
C314 . N318 . 1.47(4) yes
C314 . H3141 . 1.001 no
C315 . C316 . 1.47(5) yes
C315 . C317 . 1.46(4) yes
C315 . H3151 . 1.005 no
C316 . H3161 . 0.976 no
C316 . H3163 . 1.004 no
C316 . H3162 . 0.962 no
C317 . H3172 . 0.976 no
C317 . H3171 . 0.979 no
C317 . H3173 . 0.974 no
N318 . H3181 . 0.928 no
N318 . H3182 . 0.991 no
O321 . C322 . 1.31(4) yes
C322 . O323 . 1.23(3) yes
C322 . C324 . 1.57(4) yes
C324 . C325 . 1.57(4) yes
C324 . N328 . 1.45(4) yes
C324 . H3241 . 1.005 no
C325 . C326 . 1.48(5) yes
C325 . C327 . 1.40(4) yes
C325 . H3251 . 1.001 no
C326 . H3262 . 0.983 no
C326 . H3261 . 0.976 no
C326 . H3263 . 0.971 no
C327 . H3272 . 0.980 no
C327 . H3273 . 0.963 no
C327 . H3271 . 0.983 no
N328 . H3281 . 0.993 no
N328 . H3282 . 0.951 no
O331 . H3311 . 0.972 no
O331 . H3312 . 0.998 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O123 1_455 Y1 . Y3 . 96.6(5) yes
O123 1_455 Y1 . O9 . 84.8(6) yes
Y3 . Y1 . O9 . 41.2(5) yes
O123 1_455 Y1 . C10 . 69.0(7) yes
Y3 . Y1 . C10 . 100.0(6) yes
O9 . Y1 . C10 . 58.9(8) yes
O123 1_455 Y1 . O11 . 70.6(7) yes
Y3 . Y1 . O11 . 118.4(6) yes
O9 . Y1 . O11 . 77.2(8) yes
C10 . Y1 . O11 . 18.5(8) yes
O123 1_455 Y1 . O42 . 73.2(7) yes
Y3 . Y1 . O42 . 152.3(4) yes
O9 . Y1 . O42 . 154.4(6) yes
C10 . Y1 . O42 . 100.1(8) yes
O11 . Y1 . O42 . 83.2(8) yes
O123 1_455 Y1 . O49 . 106.8(7) yes
Y3 . Y1 . O49 . 100.1(5) yes
O9 . Y1 . O49 . 141.3(7) yes
C10 . Y1 . O49 . 159.9(8) yes
O11 . Y1 . O49 . 141.5(8) yes
O123 1_455 Y1 . N61 . 140.8(7) yes
Y3 . Y1 . N61 . 114.7(6) yes
O9 . Y1 . N61 . 103.1(7) yes
C10 . Y1 . N61 . 82.3(7) yes
O11 . Y1 . N61 . 73.9(8) yes
O123 1_455 Y1 . O62 . 127.7(7) yes
Y3 . Y1 . O62 . 135.4(5) yes
O9 . Y1 . O62 . 127.9(7) yes
C10 . Y1 . O62 . 92.8(8) yes
O11 . Y1 . O62 . 78.3(8) yes
O123 1_455 Y1 . O63 . 143.1(7) yes
Y3 . Y1 . O63 . 91.7(5) yes
O9 . Y1 . O63 . 78.1(6) yes
C10 . Y1 . O63 . 74.2(7) yes
O11 . Y1 . O63 . 73.8(7) yes
O123 1_455 Y1 . O101 . 134.6(6) yes
Y3 . Y1 . O101 . 42.0(4) yes
O9 . Y1 . O101 . 73.2(6) yes
C10 . Y1 . O101 . 124.8(8) yes
O11 . Y1 . O101 . 137.3(7) yes
O123 1_455 Y1 . O102 . 77.1(6) yes
Y3 . Y1 . O102 . 41.7(4) yes
O9 . Y1 . O102 . 75.9(6) yes
C10 . Y1 . O102 . 124.5(7) yes
O11 . Y1 . O102 . 139.3(7) yes
O42 . Y1 . O49 . 60.4(7) yes
O42 . Y1 . N61 . 86.8(7) yes
O49 . Y1 . N61 . 91.0(7) yes
O42 . Y1 . O62 . 62.1(7) yes
O49 . Y1 . O62 . 74.1(7) yes
N61 . Y1 . O62 . 25.4(7) yes
O42 . Y1 . O63 . 112.1(7) yes
O49 . Y1 . O63 . 107.1(7) yes
N61 . Y1 . O63 . 25.7(6) yes
O62 . Y1 . O63 . 51.1(7) yes
O42 . Y1 . O101 . 131.9(7) yes
O49 . Y1 . O101 . 72.8(7) yes
N61 . Y1 . O101 . 83.6(7) yes
O62 . Y1 . O101 . 96.5(7) yes
O63 . Y1 . O101 . 70.5(6) yes
O42 . Y1 . O102 . 110.6(6) yes
O49 . Y1 . O102 . 71.2(7) yes
N61 . Y1 . O102 . 142.1(6) yes
O62 . Y1 . O102 . 142.3(7) yes
O63 . Y1 . O102 . 128.2(6) yes
O101 . Y1 . O102 . 59.4(5) yes
O22 . Y2 . O29 . 65.5(7) yes
O22 . Y2 . O49 . 153.8(8) yes
O29 . Y2 . O49 . 140.3(7) yes
O22 . Y2 . O51 . 82.5(8) yes
O29 . Y2 . O51 . 140.8(7) yes
O49 . Y2 . O51 . 75.3(8) yes
O22 . Y2 . N71 . 74.4(7) yes
O29 . Y2 . N71 . 99.5(7) yes
O49 . Y2 . N71 . 92.7(7) yes
O51 . Y2 . N71 . 92.6(8) yes
O22 . Y2 . O72 . 82.0(7) yes
O29 . Y2 . O72 . 123.4(6) yes
O49 . Y2 . O72 . 77.6(7) yes
O51 . Y2 . O72 . 70.0(7) yes
N71 . Y2 . O72 . 24.8(7) yes
O22 . Y2 . O73 . 68.0(6) yes
O29 . Y2 . O73 . 77.0(6) yes
O49 . Y2 . O73 . 107.9(6) yes
O51 . Y2 . O73 . 112.3(7) yes
N71 . Y2 . O73 . 22.7(6) yes
O22 . Y2 . O101 . 132.5(7) yes
O29 . Y2 . O101 . 73.2(6) yes
O49 . Y2 . O101 . 72.1(7) yes
O51 . Y2 . O101 . 120.4(7) yes
N71 . Y2 . O101 . 136.8(6) yes
O22 . Y2 . O102 . 125.2(6) yes
O29 . Y2 . O102 . 73.9(6) yes
O49 . Y2 . O102 . 72.0(6) yes
O51 . Y2 . O102 . 145.4(7) yes
N71 . Y2 . O102 . 78.0(6) yes
O22 . Y2 . O111 . 72.0(7) yes
O29 . Y2 . O111 . 78.4(7) yes
O49 . Y2 . O111 . 112.1(7) yes
O51 . Y2 . O111 . 70.3(8) yes
N71 . Y2 . O111 . 143.8(7) yes
O72 . Y2 . O73 . 47.4(7) yes
O72 . Y2 . O101 . 142.9(6) yes
O73 . Y2 . O101 . 124.6(6) yes
O72 . Y2 . O102 . 91.9(6) yes
O73 . Y2 . O102 . 68.4(6) yes
O101 . Y2 . O102 . 59.0(6) yes
O72 . Y2 . O111 . 134.6(7) yes
O73 . Y2 . O111 . 138.9(7) yes
O101 . Y2 . O111 . 77.8(7) yes
O102 . Y2 . O111 . 133.5(7) yes
Y1 . Y3 . O2 . 104.9(5) yes
Y1 . Y3 . O9 . 41.6(5) yes
O2 . Y3 . O9 . 63.6(7) yes
Y1 . Y3 . O29 . 101.5(5) yes
O2 . Y3 . O29 . 150.7(7) yes
O9 . Y3 . O29 . 142.8(7) yes
Y1 . Y3 . O31 . 176.5(6) yes
O2 . Y3 . O31 . 77.8(7) yes
O9 . Y3 . O31 . 141.3(8) yes
O29 . Y3 . O31 . 75.4(7) yes
Y1 . Y3 . N81 . 101.6(5) yes
O2 . Y3 . N81 . 88.6(7) yes
O9 . Y3 . N81 . 95.1(6) yes
O29 . Y3 . N81 . 98.4(6) yes
O31 . Y3 . N81 . 80.6(7) yes
Y1 . Y3 . O82 . 91.4(5) yes
O2 . Y3 . O82 . 70.1(6) yes
O9 . Y3 . O82 . 73.3(6) yes
O29 . Y3 . O82 . 122.0(6) yes
O31 . Y3 . O82 . 91.6(7) yes
Y1 . Y3 . O83 . 111.3(5) yes
O2 . Y3 . O83 . 108.0(7) yes
O9 . Y3 . O83 . 118.4(6) yes
O29 . Y3 . O83 . 73.3(7) yes
O31 . Y3 . O83 . 69.6(7) yes
Y1 . Y3 . O92 . 108.6(5) yes
O2 . Y3 . O92 . 75.5(7) yes
O9 . Y3 . O92 . 101.6(6) yes
O29 . Y3 . O92 . 84.2(6) yes
O31 . Y3 . O92 . 69.7(7) yes
Y1 . Y3 . O101 . 40.1(4) yes
O2 . Y3 . O101 . 120.8(6) yes
O9 . Y3 . O101 . 71.9(6) yes
O29 . Y3 . O101 . 73.7(6) yes
O31 . Y3 . O101 . 136.5(7) yes
Y1 . Y3 . O102 . 41.4(4) yes
O2 . Y3 . O102 . 135.0(6) yes
O9 . Y3 . O102 . 75.9(6) yes
O29 . Y3 . O102 . 74.1(6) yes
O31 . Y3 . O102 . 137.7(7) yes
N81 . Y3 . O82 . 24.0(6) yes
N81 . Y3 . O83 . 25.6(6) yes
O82 . Y3 . O83 . 49.7(7) yes
N81 . Y3 . O92 . 148.5(7) yes
O82 . Y3 . O92 . 143.7(7) yes
O83 . Y3 . O92 . 137.2(7) yes
N81 . Y3 . O101 . 133.5(6) yes
O82 . Y3 . O101 . 130.8(6) yes
O83 . Y3 . O101 . 127.3(7) yes
O92 . Y3 . O101 . 77.5(6) yes
N81 . Y3 . O102 . 75.7(6) yes
O82 . Y3 . O102 . 80.5(6) yes
O83 . Y3 . O102 . 74.0(6) yes
O92 . Y3 . O102 . 134.2(6) yes
O101 . Y3 . O102 . 58.0(5) yes
O323 1_455 Y11 . O209 . 79.8(7) yes
O323 1_455 Y11 . O211 . 70.2(9) yes
O209 . Y11 . O211 . 79.2(9) yes
O323 1_455 Y11 . O242 . 75.1(8) yes
O209 . Y11 . O242 . 151.8(7) yes
O211 . Y11 . O242 . 80.3(9) yes
O323 1_455 Y11 . O249 . 114.3(7) yes
O209 . Y11 . O249 . 142.1(7) yes
O211 . Y11 . O249 . 138.2(9) yes
O242 . Y11 . O249 . 62.6(7) yes
O323 1_455 Y11 . N261 . 141.7(8) yes
O209 . Y11 . N261 . 100.1(7) yes
O211 . Y11 . N261 . 72.1(8) yes
O242 . Y11 . N261 . 91.8(7) yes
O249 . Y11 . N261 . 89.5(7) yes
O323 1_455 Y11 . O262 . 137.7(7) yes
O209 . Y11 . O262 . 76.1(7) yes
O211 . Y11 . O262 . 71.5(8) yes
O242 . Y11 . O262 . 115.1(7) yes
O249 . Y11 . O262 . 106.0(6) yes
O323 1_455 Y11 . O263 . 134.2(8) yes
O209 . Y11 . O263 . 124.5(7) yes
O211 . Y11 . O263 . 77.0(9) yes
O242 . Y11 . O263 . 68.5(7) yes
O249 . Y11 . O263 . 72.0(7) yes
O323 1_455 Y11 . O301 . 132.7(7) yes
O209 . Y11 . O301 . 71.3(7) yes
O211 . Y11 . O301 . 135.6(8) yes
O242 . Y11 . O301 . 136.3(7) yes
O249 . Y11 . O301 . 74.2(7) yes
O323 1_455 Y11 . O302 . 77.1(7) yes
O209 . Y11 . O302 . 76.1(7) yes
O211 . Y11 . O302 . 141.9(8) yes
O242 . Y11 . O302 . 110.0(7) yes
O249 . Y11 . O302 . 73.6(7) yes
N261 . Y11 . O262 . 24.3(6) yes
N261 . Y11 . O263 . 24.6(7) yes
O262 . Y11 . O263 . 48.9(7) yes
N261 . Y11 . O301 . 81.1(7) yes
O262 . Y11 . O301 . 69.7(6) yes
O263 . Y11 . O301 . 93.0(7) yes
N261 . Y11 . O302 . 140.6(7) yes
O262 . Y11 . O302 . 128.3(7) yes
O263 . Y11 . O302 . 141.1(7) yes
O301 . Y11 . O302 . 60.3(6) yes
Y13 . Y12 . O222 . 102.0(6) yes
Y13 . Y12 . O229 . 39.8(6) yes
O222 . Y12 . O229 . 62.5(8) yes
Y13 . Y12 . O249 . 101.1(5) yes
O222 . Y12 . O249 . 155.1(7) yes
O229 . Y12 . O249 . 140.8(7) yes
Y13 . Y12 . O251 . 174.8(6) yes
O222 . Y12 . O251 . 83.2(8) yes
O229 . Y12 . O251 . 145.4(9) yes
O249 . Y12 . O251 . 73.8(8) yes
Y13 . Y12 . N271 . 105.8(5) yes
O222 . Y12 . N271 . 88.3(7) yes
O229 . Y12 . N271 . 98.8(7) yes
O249 . Y12 . N271 . 94.5(7) yes
O251 . Y12 . N271 . 74.4(7) yes
Y13 . Y12 . O272 . 100.5(5) yes
O222 . Y12 . O272 . 66.4(7) yes
O229 . Y12 . O272 . 80.5(7) yes
O249 . Y12 . O272 . 118.2(7) yes
O251 . Y12 . O272 . 81.8(7) yes
Y13 . Y12 . O273 . 109.4(5) yes
O222 . Y12 . O273 . 110.2(7) yes
O229 . Y12 . O273 . 117.3(7) yes
O249 . Y12 . O273 . 70.3(7) yes
O251 . Y12 . O273 . 68.7(7) yes
Y13 . Y12 . O301 . 41.7(4) yes
O222 . Y12 . O301 . 120.2(7) yes
O229 . Y12 . O301 . 72.3(7) yes
O249 . Y12 . O301 . 73.0(7) yes
O251 . Y12 . O301 . 135.1(7) yes
Y13 . Y12 . O302 . 41.1(5) yes
O222 . Y12 . O302 . 130.7(7) yes
O229 . Y12 . O302 . 73.2(7) yes
O249 . Y12 . O302 . 73.8(7) yes
O251 . Y12 . O302 . 135.0(8) yes
Y13 . Y12 . O311 . 108.0(5) yes
O222 . Y12 . O311 . 75.1(7) yes
O229 . Y12 . O311 . 100.7(7) yes
O249 . Y12 . O311 . 88.8(6) yes
O251 . Y12 . O311 . 72.8(7) yes
N271 . Y12 . O272 . 23.7(7) yes
N271 . Y12 . O273 . 24.2(6) yes
O272 . Y12 . O273 . 47.9(7) yes
N271 . Y12 . O301 . 137.2(6) yes
O272 . Y12 . O301 . 141.2(6) yes
O273 . Y12 . O301 . 124.7(6) yes
N271 . Y12 . O302 . 77.9(6) yes
O272 . Y12 . O302 . 86.9(6) yes
O273 . Y12 . O302 . 71.5(6) yes
O301 . Y12 . O302 . 59.4(5) yes
N271 . Y12 . O311 . 144.6(7) yes
O272 . Y12 . O311 . 135.8(7) yes
O273 . Y12 . O311 . 139.9(7) yes
O301 . Y12 . O311 . 77.2(6) yes
O302 . Y12 . O311 . 136.2(6) yes
Y12 . Y13 . O202 . 163.5(8) yes
Y12 . Y13 . O209 . 100.2(5) yes
O202 . Y13 . O209 . 63.4(9) yes
Y12 . Y13 . O229 . 41.2(6) yes
O202 . Y13 . O229 . 155.2(10) yes
O209 . Y13 . O229 . 140.8(8) yes
Y12 . Y13 . C230 . 100.8(8) yes
O202 . Y13 . C230 . 95.6(11) yes
O209 . Y13 . C230 . 158.9(9) yes
O229 . Y13 . C230 . 60.3(10) yes
Y12 . Y13 . O231 . 117.7(7) yes
O202 . Y13 . O231 . 78.7(10) yes
O209 . Y13 . O231 . 141.9(9) yes
O229 . Y13 . O231 . 77.3(9) yes
C230 . Y13 . O231 . 17.0(10) yes
Y12 . Y13 . N281 . 105.6(3) yes
O202 . Y13 . N281 . 73.2(8) yes
O209 . Y13 . N281 . 78.5(7) yes
O229 . Y13 . N281 . 102.5(7) yes
C230 . Y13 . N281 . 98.3(9) yes
Y12 . Y13 . O282 . 98.0(4) yes
O202 . Y13 . O282 . 87.8(8) yes
O209 . Y13 . O282 . 104.6(9) yes
O229 . Y13 . O282 . 80.5(9) yes
C230 . Y13 . O282 . 75.0(10) yes
Y12 . Y13 . O283 . 116.3(4) yes
O202 . Y13 . O283 . 56.2(8) yes
O209 . Y13 . O283 . 55.1(8) yes
O229 . Y13 . O283 . 126.4(8) yes
C230 . Y13 . O283 . 116.3(9) yes
Y12 . Y13 . O291 . 110.2(9) yes
O202 . Y13 . O291 . 70.8(11) yes
O209 . Y13 . O291 . 89.7(10) yes
O229 . Y13 . O291 . 107.9(10) yes
C230 . Y13 . O291 . 80.5(11) yes
Y12 . Y13 . O301 . 41.7(4) yes
O202 . Y13 . O301 . 125.7(8) yes
O209 . Y13 . O301 . 69.5(7) yes
O229 . Y13 . O301 . 73.5(7) yes
C230 . Y13 . O301 . 129.8(8) yes
Y12 . Y13 . O302 . 41.2(4) yes
O202 . Y13 . O302 . 127.2(8) yes
O209 . Y13 . O302 . 75.8(7) yes
O229 . Y13 . O302 . 74.5(7) yes
C230 . Y13 . O302 . 119.5(9) yes
O231 . Y13 . N281 . 94.2(8) yes
O231 . Y13 . O282 . 75.5(9) yes
N281 . Y13 . O282 . 26.3(5) yes
O231 . Y13 . O283 . 106.6(8) yes
N281 . Y13 . O283 . 25.5(5) yes
O282 . Y13 . O283 . 51.3(7) yes
O231 . Y13 . O291 . 74.2(11) yes
N281 . Y13 . O291 . 143.7(9) yes
O282 . Y13 . O291 . 145.6(9) yes
O283 . Y13 . O291 . 124.8(11) yes
O231 . Y13 . O301 . 144.0(8) yes
N281 . Y13 . O301 . 72.4(4) yes
O282 . Y13 . O301 . 79.3(5) yes
O283 . Y13 . O301 . 75.6(5) yes
O291 . Y13 . O301 . 135.1(9) yes
O231 . Y13 . O302 . 130.8(8) yes
N281 . Y13 . O302 . 130.8(5) yes
O282 . Y13 . O302 . 136.1(5) yes
O283 . Y13 . O302 . 122.6(7) yes
O291 . Y13 . O302 . 77.3(9) yes
O301 . Y13 . O302 . 59.4(6) yes
O113 . Cu1 . N118 . 83.7(8) yes
O113 . Cu1 . O121 . 175.5(8) yes
N118 . Cu1 . O121 . 96.6(7) yes
O113 . Cu1 . N128 . 97.2(8) yes
N118 . Cu1 . N128 . 162.0(10) yes
O121 . Cu1 . N128 . 83.9(8) yes
O113 . Cu1 . O131 . 87.0(8) yes
N118 . Cu1 . O131 . 99.7(9) yes
O121 . Cu1 . O131 . 88.5(8) yes
N128 . Cu1 . O131 . 98.3(9) yes
O313 . Cu11 . N318 . 84.6(9) yes
O313 . Cu11 . O321 . 170.3(10) yes
N318 . Cu11 . O321 . 93.6(10) yes
O313 . Cu11 . N328 . 96.4(12) yes
N318 . Cu11 . N328 . 169.6(13) yes
O321 . Cu11 . N328 . 83.7(13) yes
O2 . C1 . H11 . 109.6 no
O2 . C1 . H13 . 105.0 no
H11 . C1 . H13 . 109.2 no
O2 . C1 . H12 . 114.0 no
H11 . C1 . H12 . 109.2 no
H13 . C1 . H12 . 109.8 no
Y3 . O2 . C1 . 128.0(19) yes
Y3 . O2 . C3 . 116.6(16) yes
C1 . O2 . C3 . 115(2) yes
O2 . C3 . C4 . 127(3) yes
O2 . C3 . C8 . 109(2) yes
C4 . C3 . C8 . 125(3) yes
C3 . C4 . C5 . 116(3) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 123.7 no
C4 . C5 . C6 . 121(4) yes
C4 . C5 . H51 . 118.4 no
C6 . C5 . H51 . 120.7 no
C5 . C6 . C7 . 125(3) yes
C5 . C6 . H61 . 115.9 no
C7 . C6 . H61 . 118.8 no
C6 . C7 . C8 . 117(3) yes
C6 . C7 . C10 . 125(3) yes
C8 . C7 . C10 . 119(3) yes
C7 . C8 . C3 . 116(3) yes
C7 . C8 . O9 . 123(3) yes
C3 . C8 . O9 . 121(3) yes
C8 . O9 . Y1 . 134.6(18) yes
C8 . O9 . Y3 . 127.8(18) yes
Y1 . O9 . Y3 . 97.2(8) yes
C7 . C10 . Y1 . 105(2) yes
C7 . C10 . O11 . 145(3) yes
Y1 . C10 . O11 . 39.9(18) yes
C7 . C10 . H101 . 108.7 no
Y1 . C10 . H101 . 145.4 no
O11 . C10 . H101 . 106.5 no
Y1 . O11 . C10 . 122(2) yes
O22 . C21 . H211 . 106.6 no
O22 . C21 . H212 . 102.0 no
H211 . C21 . H212 . 109.5 no
O22 . C21 . H213 . 119.3 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
Y2 . O22 . C21 . 129(2) yes
Y2 . O22 . C23 . 116.7(18) yes
C21 . O22 . C23 . 113(3) yes
O22 . C23 . C24 . 127(3) yes
O22 . C23 . C28 . 114(3) yes
C24 . C23 . C28 . 119(3) yes
C23 . C24 . C25 . 121(3) yes
C23 . C24 . H241 . 119.6 no
C25 . C24 . H241 . 119.3 no
C24 . C25 . C26 . 122(3) yes
C24 . C25 . H251 . 121.3 no
C26 . C25 . H251 . 116.4 no
C25 . C26 . C27 . 119(3) yes
C25 . C26 . H261 . 121.8 no
C27 . C26 . H261 . 119.3 no
C26 . C27 . C28 . 118(3) yes
C26 . C27 . C30 . 114(3) yes
C28 . C27 . C30 . 129(3) yes
C27 . C28 . C23 . 121(3) yes
C27 . C28 . O29 . 120(3) yes
C23 . C28 . O29 . 120(3) yes
C28 . O29 . Y2 . 123.9(18) yes
C28 . O29 . Y3 . 136.6(18) yes
Y2 . O29 . Y3 . 99.4(7) yes
C27 . C30 . O31 . 127(3) yes
C27 . C30 . H301 . 118.9 no
O31 . C30 . H301 . 114.0 no
C30 . O31 . Y3 . 132(2) yes
O42 . C41 . H413 . 120.4 no
O42 . C41 . H411 . 106.6 no
H413 . C41 . H411 . 107.0 no
O42 . C41 . H412 . 105.7 no
H413 . C41 . H412 . 107.7 no
H411 . C41 . H412 . 109.2 no
Y1 . O42 . C41 . 120(3) yes
Y1 . O42 . C43 . 115.5(18) yes
C41 . O42 . C43 . 125(3) yes
O42 . C43 . C44 . 130(3) yes
O42 . C43 . C48 . 116(3) yes
C44 . C43 . C48 . 114(3) yes
C43 . C44 . C45 . 122(3) yes
C43 . C44 . H441 . 115.2 no
C45 . C44 . H441 . 123.3 no
C44 . C45 . C46 . 117(4) yes
C44 . C45 . H451 . 118.2 no
C46 . C45 . H451 . 124.4 no
C45 . C46 . C47 . 124(4) yes
C45 . C46 . H461 . 117.7 no
C47 . C46 . H461 . 118.2 no
C46 . C47 . C48 . 115(3) yes
C46 . C47 . C50 . 116(4) yes
C48 . C47 . C50 . 129(4) yes
C47 . C48 . C43 . 129(3) yes
C47 . C48 . O49 . 114(3) yes
C43 . C48 . O49 . 118(3) yes
C48 . O49 . Y1 . 125.8(18) yes
C48 . O49 . Y2 . 135.5(18) yes
Y1 . O49 . Y2 . 98.6(8) yes
C47 . C50 . O51 . 132(5) yes
C47 . C50 . H501 . 115.2 no
O51 . C50 . H501 . 113.0 no
Y2 . O51 . C50 . 132(3) yes
Y1 . N61 . O62 . 58.3(15) yes
Y1 . N61 . O63 . 63.8(14) yes
O62 . N61 . O63 . 122(3) yes
Y1 . N61 . O64 . 178(2) yes
O62 . N61 . O64 . 120(3) yes
O63 . N61 . O64 . 118(2) yes
Y1 . O62 . N61 . 96.3(19) yes
Y1 . O63 . N61 . 90.5(16) yes
Y2 . N71 . O72 . 52.1(13) yes
Y2 . N71 . O73 . 70.5(15) yes
O72 . N71 . O73 . 122(2) yes
Y2 . N71 . O74 . 165(2) yes
O72 . N71 . O74 . 113(3) yes
O73 . N71 . O74 . 125(3) yes
Y2 . O72 . N71 . 103.1(17) yes
Y2 . O73 . N71 . 86.9(16) yes
Y3 . N81 . O82 . 55.5(13) yes
Y3 . N81 . O83 . 58.0(13) yes
O82 . N81 . O83 . 113(2) yes
Y3 . N81 . O84 . 176.4(19) yes
O82 . N81 . O84 . 126(3) yes
O83 . N81 . O84 . 120(2) yes
Y3 . O82 . N81 . 100.5(16) yes
Y3 . O83 . N81 . 96.4(15) yes
O92 . N91 . O93 . 121(2) yes
O92 . N91 . O94 . 118(2) yes
O93 . N91 . O94 . 120(2) yes
Y3 . O92 . N91 . 127.9(17) yes
Y3 . O101 . Y2 . 96.1(6) yes
Y3 . O101 . Y1 . 97.8(6) yes
Y2 . O101 . Y1 . 99.9(6) yes
Y3 . O101 . H1011 . 119.4 no
Y2 . O101 . H1011 . 118.5 no
Y1 . O101 . H1011 . 120.3 no
Y3 . O102 . Y1 . 97.0(6) yes
Y3 . O102 . Y2 . 97.6(6) yes
Y1 . O102 . Y2 . 99.3(6) yes
Y3 . O102 . H1021 . 119.6 no
Y1 . O102 . H1021 . 118.6 no
Y2 . O102 . H1021 . 120.0 no
Y2 . O111 . C112 . 136.8(19) yes
O111 . C112 . O113 . 130(3) yes
O111 . C112 . C114 . 115(2) yes
O113 . C112 . C114 . 115(2) yes
C112 . O113 . Cu1 . 117.2(18) yes
C112 . C114 . C115 . 110(2) yes
C112 . C114 . N118 . 109(2) yes
C115 . C114 . N118 . 117(3) yes
C112 . C114 . H1141 . 106.0 no
C115 . C114 . H1141 . 106.9 no
N118 . C114 . H1141 . 107.5 no
C114 . C115 . C116 . 113(3) yes
C114 . C115 . C117 . 109(3) yes
C116 . C115 . C117 . 116(3) yes
C114 . C115 . H1151 . 108.3 no
C116 . C115 . H1151 . 103.8 no
C117 . C115 . H1151 . 106.3 no
C115 . C116 . H1161 . 110.9 no
C115 . C116 . H1163 . 107.9 no
H1161 . C116 . H1163 . 107.9 no
C115 . C116 . H1162 . 111.7 no
H1161 . C116 . H1162 . 109.5 no
H1163 . C116 . H1162 . 108.9 no
C115 . C117 . H1172 . 108.8 no
C115 . C117 . H1171 . 112.3 no
H1172 . C117 . H1171 . 108.9 no
C115 . C117 . H1173 . 108.8 no
H1172 . C117 . H1173 . 108.5 no
H1171 . C117 . H1173 . 109.4 no
C114 . N118 . Cu1 . 111.1(16) yes
C114 . N118 . H1181 . 112.0 no
Cu1 . N118 . H1181 . 103.0 no
C114 . N118 . H1182 . 111.9 no
Cu1 . N118 . H1182 . 108.0 no
H1181 . N118 . H1182 . 110.4 no
Cu1 . O121 . C122 . 115.7(15) yes
O121 . C122 . O123 . 125(2) yes
O121 . C122 . C124 . 119(2) yes
O123 . C122 . C124 . 115(2) yes
C122 . O123 . Y1 1_655 143.8(18) yes
C122 . C124 . C125 . 111(2) yes
C122 . C124 . N128 . 106(2) yes
C125 . C124 . N128 . 108(2) yes
C122 . C124 . H1241 . 111.9 no
C125 . C124 . H1241 . 111.2 no
N128 . C124 . H1241 . 108.3 no
C124 . C125 . C126 . 115(3) yes
C124 . C125 . C127 . 116(3) yes
C126 . C125 . C127 . 109(3) yes
C124 . C125 . H1251 . 103.9 no
C126 . C125 . H1251 . 101.8 no
C127 . C125 . H1251 . 110.4 no
C125 . C126 . H1261 . 112.3 no
C125 . C126 . H1262 . 103.3 no
H1261 . C126 . H1262 . 109.5 no
C125 . C126 . H1263 . 112.6 no
H1261 . C126 . H1263 . 109.5 no
H1262 . C126 . H1263 . 109.5 no
C125 . C127 . H1272 . 117.1 no
C125 . C127 . H1273 . 102.0 no
H1272 . C127 . H1273 . 107.1 no
C125 . C127 . H1271 . 112.7 no
H1272 . C127 . H1271 . 109.7 no
H1273 . C127 . H1271 . 107.4 no
C124 . N128 . Cu1 . 110.2(17) yes
C124 . N128 . H1281 . 105.7 no
Cu1 . N128 . H1281 . 111.8 no
C124 . N128 . H1282 . 111.4 no
Cu1 . N128 . H1282 . 111.8 no
H1281 . N128 . H1282 . 105.7 no
Cu1 . O131 . C132 . 130(2) yes
Cu1 . O131 . H1313 . 108.9 no
C132 . O131 . H1313 . 117.7 no
O131 . C132 . H1321 . 110.3 no
O131 . C132 . H1322 . 109.8 no
H1321 . C132 . H1322 . 109.3 no
O131 . C132 . H1323 . 109.7 no
H1321 . C132 . H1323 . 109.0 no
H1322 . C132 . H1323 . 108.8 no
O202 . C201 . H2011 . 101.8 no
O202 . C201 . H2012 . 109.2 no
H2011 . C201 . H2012 . 108.0 no
O202 . C201 . H2013 . 118.9 no
H2011 . C201 . H2013 . 110.1 no
H2012 . C201 . H2013 . 108.4 no
Y13 . O202 . C201 . 134(3) yes
Y13 . O202 . C203 . 116(2) yes
C201 . O202 . C203 . 109(3) yes
O202 . C203 . C204 . 123(3) yes
O202 . C203 . C208 . 114(3) yes
C204 . C203 . C208 . 122(4) yes
C203 . C204 . C205 . 116(3) yes
C203 . C204 . H2041 . 122.4 no
C205 . C204 . H2041 . 121.5 no
C204 . C205 . C206 . 125(3) yes
C204 . C205 . H2051 . 118.2 no
C206 . C205 . H2051 . 116.5 no
C205 . C206 . C207 . 117(4) yes
C205 . C206 . H2061 . 122.7 no
C207 . C206 . H2061 . 119.3 no
C206 . C207 . C208 . 118(3) yes
C206 . C207 . C210 . 116(3) yes
C208 . C207 . C210 . 125(3) yes
C207 . C208 . C203 . 121(4) yes
C207 . C208 . O209 . 120(3) yes
C203 . C208 . O209 . 120(3) yes
C208 . O209 . Y13 . 126(2) yes
C208 . O209 . Y11 . 133(2) yes
Y13 . O209 . Y11 . 98.9(8) yes
C207 . C210 . O211 . 140(4) yes
C207 . C210 . H2101 . 113.5 no
O211 . C210 . H2101 . 106.2 no
Y11 . O211 . C210 . 121(3) yes
O222 . C221 . H2212 . 108.0 no
O222 . C221 . H2213 . 111.0 no
H2212 . C221 . H2213 . 108.5 no
O222 . C221 . H2211 . 110.8 no
H2212 . C221 . H2211 . 108.7 no
H2213 . C221 . H2211 . 109.7 no
Y12 . O222 . C221 . 129(2) yes
Y12 . O222 . C223 . 115.8(19) yes
C221 . O222 . C223 . 115(3) yes
O222 . C223 . C224 . 126(3) yes
O222 . C223 . C228 . 111(3) yes
C224 . C223 . C228 . 123(3) yes
C223 . C224 . C225 . 122(3) yes
C223 . C224 . H2241 . 120.4 no
C225 . C224 . H2241 . 117.3 no
C224 . C225 . C226 . 117(3) yes
C224 . C225 . H2251 . 120.2 no
C226 . C225 . H2251 . 123.1 no
C225 . C226 . C227 . 126(4) yes
C225 . C226 . H2261 . 118.7 no
C227 . C226 . H2261 . 115.1 no
C226 . C227 . C228 . 112(3) yes
C226 . C227 . C230 . 128(4) yes
C228 . C227 . C230 . 120(4) yes
C227 . C228 . C223 . 119(3) yes
C227 . C228 . O229 . 118(3) yes
C223 . C228 . O229 . 123(3) yes
C228 . O229 . Y12 . 123(2) yes
C228 . O229 . Y13 . 137(2) yes
Y12 . O229 . Y13 . 99.0(9) yes
C227 . C230 . Y13 . 105(3) yes
C227 . C230 . O231 . 141(5) yes
Y13 . C230 . O231 . 37(2) yes
C227 . C230 . H2301 . 110.2 no
Y13 . C230 . H2301 . 143.5 no
O231 . C230 . H2301 . 107.9 no
Y13 . O231 . C230 . 126(3) yes
O242 . C241 . H2411 . 108.4 no
O242 . C241 . H2413 . 106.0 no
H2411 . C241 . H2413 . 110.0 no
O242 . C241 . H2412 . 114.2 no
H2411 . C241 . H2412 . 109.1 no
H2413 . C241 . H2412 . 109.2 no
Y11 . O242 . C241 . 126(2) yes
Y11 . O242 . C243 . 123.5(17) yes
C241 . O242 . C243 . 110(3) yes
O242 . C243 . C244 . 130(3) yes
O242 . C243 . C248 . 106(3) yes
C244 . C243 . C248 . 125(3) yes
C243 . C244 . C245 . 118(3) yes
C243 . C244 . H2441 . 120.3 no
C245 . C244 . H2441 . 121.3 no
C244 . C245 . C246 . 120(3) yes
C244 . C245 . H2451 . 118.3 no
C246 . C245 . H2451 . 121.9 no
C245 . C246 . C247 . 122(3) yes
C245 . C246 . H2461 . 118.3 no
C247 . C246 . H2461 . 119.6 no
C246 . C247 . C248 . 116(3) yes
C246 . C247 . C250 . 117(3) yes
C248 . C247 . C250 . 127(3) yes
C247 . C248 . C243 . 120(3) yes
C247 . C248 . O249 . 115(3) yes
C243 . C248 . O249 . 125(3) yes
C248 . O249 . Y11 . 122.8(19) yes
C248 . O249 . Y12 . 132.4(19) yes
Y11 . O249 . Y12 . 97.1(8) yes
C247 . C250 . O251 . 123(3) yes
C247 . C250 . H2501 . 116.3 no
O251 . C250 . H2501 . 119.8 no
Y12 . O251 . C250 . 139(2) yes
Y11 . N261 . O262 . 63.7(15) yes
Y11 . N261 . O263 . 54.1(15) yes
O262 . N261 . O263 . 118(3) yes
Y11 . N261 . O264 . 173(2) yes
O262 . N261 . O264 . 122(3) yes
O263 . N261 . O264 . 120(3) yes
Y11 . O262 . N261 . 92.0(17) yes
Y11 . O263 . N261 . 101.3(18) yes
Y12 . N271 . O272 . 52.9(13) yes
Y12 . N271 . O273 . 62.6(14) yes
O272 . N271 . O273 . 115(2) yes
Y12 . N271 . O274 . 171.8(19) yes
O272 . N271 . O274 . 121(3) yes
O273 . N271 . O274 . 123(3) yes
Y12 . O272 . N271 . 103.4(17) yes
Y12 . O273 . N271 . 93.3(17) yes
Y13 . N281 . O282 . 59.8(13) yes
Y13 . N281 . O283 . 61.7(13) yes
O282 . N281 . O283 . 119.8(5) yes
Y13 . N281 . O284 . 167.0(8) yes
O282 . N281 . O284 . 120.3(5) yes
O283 . N281 . O284 . 119.9(7) yes
Y13 . O282 . N281 . 93.9(14) yes
Y13 . O283 . N281 . 92.8(14) yes
Y13 . O291 . H2911 . 103.0 no
Y13 . O301 . Y12 . 96.7(6) yes
Y13 . O301 . Y11 . 97.7(6) yes
Y12 . O301 . Y11 . 98.5(6) yes
Y13 . O301 . H3011 . 119.8 no
Y12 . O301 . H3011 . 118.4 no
Y11 . O301 . H3011 . 120.7 no
Y11 . O302 . Y12 . 97.1(7) yes
Y11 . O302 . Y13 . 96.5(6) yes
Y12 . O302 . Y13 . 97.7(7) yes
Y11 . O302 . H3021 . 119.5 no
Y12 . O302 . H3021 . 120.7 no
Y13 . O302 . H3021 . 120.0 no
Y12 . O311 . C312 . 144.3(19) yes
O311 . C312 . O313 . 125(3) yes
O311 . C312 . C314 . 118(3) yes
O313 . C312 . C314 . 117(2) yes
C312 . O313 . Cu11 . 114.0(17) yes
C312 . C314 . C315 . 114(3) yes
C312 . C314 . N318 . 110(2) yes
C315 . C314 . N318 . 118(3) yes
C312 . C314 . H3141 . 104.5 no
C315 . C314 . H3141 . 106.2 no
N318 . C314 . H3141 . 102.8 no
C314 . C315 . C316 . 110(3) yes
C314 . C315 . C317 . 112(3) yes
C316 . C315 . C317 . 110(3) yes
C314 . C315 . H3151 . 109.1 no
C316 . C315 . H3151 . 106.8 no
C317 . C315 . H3151 . 109.1 no
C315 . C316 . H3161 . 111.5 no
C315 . C316 . H3163 . 109.6 no
H3161 . C316 . H3163 . 107.1 no
C315 . C316 . H3162 . 109.7 no
H3161 . C316 . H3162 . 110.8 no
H3163 . C316 . H3162 . 108.0 no
C315 . C317 . H3172 . 113.1 no
C315 . C317 . H3171 . 108.3 no
H3172 . C317 . H3171 . 108.5 no
C315 . C317 . H3173 . 110.8 no
H3172 . C317 . H3173 . 108.1 no
H3171 . C317 . H3173 . 108.0 no
C314 . N318 . Cu11 . 112.0(18) yes
C314 . N318 . H3181 . 110.8 no
Cu11 . N318 . H3181 . 113.1 no
C314 . N318 . H3182 . 103.2 no
Cu11 . N318 . H3182 . 109.4 no
H3181 . N318 . H3182 . 107.8 no
Cu11 . O321 . C322 . 116(2) yes
O321 . C322 . O323 . 123(3) yes
O321 . C322 . C324 . 115(3) yes
O323 . C322 . C324 . 122(3) yes
C322 . O323 . Y11 1_655 140(2) yes
C322 . C324 . C325 . 111(2) yes
C322 . C324 . N328 . 109(3) yes
C325 . C324 . N328 . 115(3) yes
C322 . C324 . H3241 . 105.1 no
C325 . C324 . H3241 . 105.6 no
N328 . C324 . H3241 . 110.0 no
C324 . C325 . C326 . 108(3) yes
C324 . C325 . C327 . 114(3) yes
C326 . C325 . C327 . 117(3) yes
C324 . C325 . H3251 . 110.1 no
C326 . C325 . H3251 . 104.1 no
C327 . C325 . H3251 . 103.4 no
C325 . C326 . H3262 . 106.7 no
C325 . C326 . H3261 . 114.5 no
H3262 . C326 . H3261 . 109.4 no
C325 . C326 . H3263 . 107.5 no
H3262 . C326 . H3263 . 109.1 no
H3261 . C326 . H3263 . 109.6 no
C325 . C327 . H3272 . 113.9 no
C325 . C327 . H3273 . 109.6 no
H3272 . C327 . H3273 . 108.9 no
C325 . C327 . H3271 . 108.1 no
H3272 . C327 . H3271 . 107.7 no
H3273 . C327 . H3271 . 108.5 no
C324 . N328 . Cu11 . 113(2) yes
C324 . N328 . H3281 . 108.4 no
Cu11 . N328 . H3281 . 111.6 no
C324 . N328 . H3282 . 105.5 no
Cu11 . N328 . H3282 . 112.0 no
H3281 . N328 . H3282 . 105.9 no
H3311 . O331 . H3312 . 106.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 . H11 . O31 . 126 0.98 2.52 3.20(5) yes
C4 . H41 . O72 2_545 159 0.95 2.47 3.38(5) yes
C127 . H1271 . C204 2_545 139 0.97 2.57 3.36(5) yes
C224 . H2241 . O83 2_556 143 0.96 2.56 3.37(5) yes
C241 . H2411 . O211 . 131 0.96 2.58 3.29(5) yes
C132 . H1322 . O74 1_655 151 0.97 2.59 3.47(5) yes
O102 . H1021 . O121 1_455 146 0.96 1.98 2.83(5) yes
O101 . H1011 . O113 . 145 0.96 1.97 2.82(5) yes
O301 . H3011 . O313 . 142 0.96 2.11 2.93(5) yes
O302 . H3021 . O321 1_455 131 0.96 2.57 3.28(5) yes
N128 . H1281 . O63 . 137.6(14) 0.98(2) 2.509(19) 3.30(5) yes
N128 . H1281 . O64 . 163.8(14) 0.98(2) 2.35(2) 3.30(5) yes
N128 . H1282 . O93 . 134.3(14) 0.96(2) 2.44(2) 3.18(5) yes
N118 . H1181 . N71 1_655 174.3(14) 0.98(2) 2.59(3) 3.57(5) yes
N118 . H1181 . O73 1_655 156.4(14) 0.98(2) 2.397(19) 3.32(5) yes
N118 . H1181 . O74 1_655 145.1(13) 0.98(2) 2.44(2) 3.29(5) yes
N318 . H3181 . O273 1_655 155.9(15) 0.93(2) 2.60(2) 3.47(5) yes
N318 . H3181 . O274 1_655 149.6(15) 0.93(2) 2.368(19) 3.20(5) yes
N328 . H3281 . O284 . 171(2) 0.99(4) 2.33(2) 3.31(5) yes
N328 . H3282 . O264 . 142(2) 0.95(4) 2.36(2) 3.16(5) yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 13/05/11 at 16:49:26
#
#LIST 12
BLOCK SCALE X'S, U[ISO]
CONT ENANTIO
RIDE C ( 1,X'S) H ( 11,X'S) H ( 13,X'S) H ( 12,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 10,X'S) H ( 101,X'S)
RIDE C ( 21,X'S) H ( 212,X'S) H ( 211,X'S) H ( 213,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 41,X'S) H ( 413,X'S) H ( 411,X'S) H ( 412,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
RIDE C ( 46,X'S) H ( 461,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE O ( 101,X'S) H (1011,X'S)
RIDE O ( 102,X'S) H (1021,X'S)
RIDE C ( 114,X'S) H (1141,X'S)
RIDE C ( 115,X'S) H (1151,X'S)
RIDE C ( 116,X'S) H (1161,X'S) H (1163,X'S) H (1162,X'S)
RIDE C ( 117,X'S) H (1172,X'S) H (1171,X'S) H (1173,X'S)
RIDE C ( 124,X'S) H (1241,X'S)
RIDE C ( 125,X'S) H (1251,X'S)
RIDE C ( 126,X'S) H (1262,X'S) H (1261,X'S) H (1263,X'S)
RIDE C ( 127,X'S) H (1272,X'S) H (1273,X'S) H (1271,X'S)
RIDE O ( 131,X'S) H (1313,X'S)
RIDE C ( 132,X'S) H (1321,X'S) H (1322,X'S) H (1323,X'S)
RIDE C ( 201,X'S) H (2011,X'S) H (2012,X'S) H (2013,X'S)
RIDE C ( 204,X'S) H (2041,X'S)
RIDE C ( 205,X'S) H (2051,X'S)
RIDE C ( 206,X'S) H (2061,X'S)
RIDE C ( 210,X'S) H (2101,X'S)
RIDE C ( 221,X'S) H (2212,X'S) H (2213,X'S) H (2211,X'S)
RIDE C ( 224,X'S) H (2241,X'S)
RIDE C ( 225,X'S) H (2251,X'S)
RIDE C ( 226,X'S) H (2261,X'S)
RIDE C ( 230,X'S) H (2301,X'S)
RIDE C ( 241,X'S) H (2411,X'S) H (2413,X'S) H (2412,X'S)
RIDE C ( 244,X'S) H (2441,X'S)
RIDE C ( 245,X'S) H (2451,X'S)
RIDE C ( 246,X'S) H (2461,X'S)
RIDE C ( 250,X'S) H (2501,X'S)
RIDE O ( 291,X'S) H (2911,X'S)
RIDE O ( 301,X'S) H (3011,X'S)
RIDE O ( 302,X'S) H (3021,X'S)
RIDE C ( 314,X'S) H (3141,X'S)
RIDE C ( 315,X'S) H (3151,X'S)
RIDE C ( 316,X'S) H (3161,X'S) H (3163,X'S) H (3162,X'S)
RIDE C ( 317,X'S) H (3172,X'S) H (3171,X'S) H (3173,X'S)
RIDE C ( 324,X'S) H (3241,X'S)
RIDE C ( 325,X'S) H (3251,X'S)
RIDE C ( 326,X'S) H (3262,X'S) H (3261,X'S) H (3263,X'S)
RIDE C ( 327,X'S) H (3272,X'S) H (3273,X'S) H (3271,X'S)
RIDE O ( 331,X'S) H (3311,X'S) H (3312,X'S)
EQUIV C(7,U[ISO]) UNTIL C(8)
EQUIV C(27,U[ISO]) UNTIL C(28)
EQUIV C(48,U[ISO]) UNTIL O(49)
EQUIV C(201,U[ISO]) UNTIL O(202)
EQUIV N(281,U[ISO]) UNTIL O(284)
EQUIV N(328,U[ISO]) UNTIL O(331)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 13/05/11 at 16:49:26
#
#LIST 16
NO
DISTANCE 1.250000 , 0.020000 = N(281) TO O(282)
DISTANCE 1.250000 , 0.020000 = N(281) TO O(283)
DISTANCE 1.250000 , 0.020000 = N(281) TO O(284)
DISTANCE 1.400000 , 0.020000 = C(201) TO O(202)
DISTANCE 1.450000 , 0.020000 = C(125) TO C(127)
PLANAR 0.010000 N(281) O(282) O(283) O(284)
ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(283)
ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(284)
U(IJ)'S 0.0, 0.010000 = C(21) TO O(22)
U(IJ)'S 0.0, 0.010000 = C(24) TO C(25)
U(IJ)'S 0.0, 0.010000 = C(41) TO O(42)
U(IJ)'S 0.0, 0.010000 = O(42) TO C(43)
U(IJ)'S 0.0, 0.010000 = C(43) TO C(44)
U(IJ)'S 0.0, 0.010000 = C(44) TO C(45)
U(IJ)'S 0.0, 0.010000 = C(45) TO C(46)
U(IJ)'S 0.0, 0.010000 = C(46) TO C(47)
U(IJ)'S 0.0, 0.010000 = C(50) TO O(51)
U(IJ)'S 0.0, 0.010000 = C(124) TO C(125)
U(IJ)'S 0.0, 0.010000 = C(125) TO C(126)
U(IJ)'S 0.0, 0.010000 = C(126) TO C(127)
U(IJ)'S 0.0, 0.010000 = O(202) TO C(203)
U(IJ)'S 0.0, 0.010000 = C(204) TO C(205)
U(IJ)'S 0.0, 0.010000 = O(209) TO C(210)
U(IJ)'S 0.0, 0.010000 = C(210) TO O(211)
U(IJ)'S 0.0, 0.010000 = C(221) TO O(222)
U(IJ)'S 0.0, 0.010000 = O(222) TO C(223)
U(IJ)'S 0.0, 0.010000 = C(224) TO C(225)
U(IJ)'S 0.0, 0.010000 = N(261) TO O(262)
U(IJ)'S 0.0, 0.010000 = O(284) TO O(291)
U(IJ)'S 0.0, 0.010000 = O(321) TO C(322)
U(IJ)'S 0.0, 0.010000 = Y(13) TO O(282)
U(IJ)'S 0.0, 0.010000 = Y(13) TO O(202)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
U(IJ)'S 0.0, 0.010000 = Y(2) TO O(51)
END
;


