####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CRYSTALS_cif
_audit_block_doi                 10.5517/ccsprkr
_database_code_depnum_ccdc_archive 'CCDC 735895'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.200902408 2009
_audit_update_record             
;
2009-06-11 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_audit_creation_date             07-06-14
_audit_creation_method           CRYSTALS_ver_12.84

_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   11.4902(3)
_cell_length_b                   12.4213(3)
_cell_length_c                   21.0702(5)
_cell_angle_alpha                94.245(2)
_cell_angle_beta                 103.787(2)
_cell_angle_gamma                116.739(3)
_cell_volume                     2550.67(14)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 '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 = C50 H46 Cu2 Gd1 Mo1 N14 O8
# Dc = 1.76 Fooo = 1344.00 Mu = 24.15 M = 1351.29
# Found Formula = C50 H46 Cu2 Gd1 Mo1 N14 O8
# Dc = 1.76 FOOO = 1344.00 Mu = 24.15 M = 1351.29

_chemical_formula_sum            'C50 H46 Cu2 Gd1 Mo1 N14 O8'
_chemical_formula_moiety         'C46 H40 Cu2 Gd Mo N12 O8, 2(C2 H3 N) '
_chemical_compound_source        ?
_chemical_formula_weight         1351.29


_cell_measurement_reflns_used    6852
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    180

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.25

_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    2.415

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# 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    'SIR92 (Altomare et al., 1994)'
_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      180
_diffrn_reflns_number            24308
_reflns_number_total             13514
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections with Friedels Law is 13514
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 13676


_diffrn_reflns_theta_min         2.583
_diffrn_reflns_theta_max         29.086
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        27.341
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              28

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

_refine_diff_density_min         -1.92
_refine_diff_density_max         8.48


_refine_ls_number_reflns         9240
_refine_ls_number_restraints     0
_refine_ls_number_parameters     670

#_refine_ls_R_factor_ref 0.0441
_refine_ls_wR_factor_ref         0.0502
_refine_ls_goodness_of_fit_ref   1.1166

#_reflns_number_all 13484
_refine_ls_R_factor_all          0.0648
_refine_ls_wR_factor_all         0.0575

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                9240
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_gt          0.0502

_refine_ls_shift/su_max          0.001125

# 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 .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # 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:
6.70 -0.321E-01 4.41 1.97
;

# 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
Cu1 Cu 1.00936(6) 0.36913(5) 0.34853(3) 0.0215 1.0000 Uani . . . . . .
Cu2 Cu 0.45941(6) -0.20624(5) 0.15098(3) 0.0226 1.0000 Uani . . . . . .
Gd1 Gd 0.71667(2) 0.08141(2) 0.257961(12) 0.0194 1.0000 Uani . . . . . .
Mo1 Mo 0.63161(4) 0.48434(3) 0.243453(18) 0.0154 1.0000 Uani . . . . . .
C1 C 0.6103(5) 0.3019(4) 0.2231(2) 0.0219 1.0000 Uani . . . . . .
C2 C 0.7989(5) 0.4779(4) 0.3120(2) 0.0228 1.0000 Uani . . . . . .
C3 C 0.5258(5) 0.5897(4) 0.2234(2) 0.0205 1.0000 Uani . . . . . .
C4 C 0.4349(5) 0.3573(5) 0.2526(3) 0.0278 1.0000 Uani . . . . . .
C5 C 0.5060(5) 0.4216(5) 0.1401(3) 0.0288 1.0000 Uani . . . . . .
C6 C 0.6273(5) 0.5366(5) 0.3431(3) 0.0289 1.0000 Uani . . . . . .
C7 C 0.7697(5) 0.5096(5) 0.1846(3) 0.0269 1.0000 Uani . . . . . .
C8 C 0.7903(5) 0.6765(4) 0.2772(2) 0.0180 1.0000 Uani . . . . . .
C9 C 0.6345(6) 0.0594(6) 0.0860(3) 0.0404 1.0000 Uani . . . . . .
C10 C 0.8697(5) 0.2048(5) 0.1442(3) 0.0275 1.0000 Uani . . . . . .
C11 C 0.9098(6) 0.2078(6) 0.0875(3) 0.0382 1.0000 Uani . . . . . .
C12 C 1.0413(7) 0.2974(7) 0.0903(3) 0.0483 1.0000 Uani . . . . . .
C13 C 1.1258(6) 0.3817(7) 0.1484(3) 0.0417 1.0000 Uani . . . . . .
C14 C 1.0860(5) 0.3799(5) 0.2067(3) 0.0277 1.0000 Uani . . . . . .
C15 C 0.9551(5) 0.2873(4) 0.2046(2) 0.0232 1.0000 Uani . . . . . .
C16 C 1.1796(5) 0.4748(5) 0.2648(3) 0.0299 1.0000 Uani . . . . . .
C17 C 1.2752(6) 0.5997(6) 0.3712(3) 0.0393 1.0000 Uani . . . . . .
C18 C 1.2201(7) 0.6458(6) 0.4190(3) 0.0422 1.0000 Uani . . . . . .
C19 C 1.1928(6) 0.5722(5) 0.4723(3) 0.0360 1.0000 Uani . . . . . .
C20 C 1.0753(6) 0.3748(5) 0.4908(3) 0.0290 1.0000 Uani . . . . . .
C21 C 0.9871(6) 0.2430(5) 0.4812(3) 0.0288 1.0000 Uani . . . . . .
C22 C 0.8962(5) 0.1687(5) 0.4200(2) 0.0245 1.0000 Uani . . . . . .
C23 C 0.9959(7) 0.1918(6) 0.5381(3) 0.0401 1.0000 Uani . . . . . .
C24 C 0.9166(8) 0.0688(7) 0.5334(3) 0.0445 1.0000 Uani . . . . . .
C25 C 0.8272(7) -0.0081(6) 0.4725(3) 0.0385 1.0000 Uani . . . . . .
C26 C 0.8165(6) 0.0411(5) 0.4165(3) 0.0274 1.0000 Uani . . . . . .
C27 C 0.6426(7) -0.1549(5) 0.3494(3) 0.0386 1.0000 Uani . . . . . .
C28 C 1.0460(5) 0.0968(6) 0.3018(3) 0.0318 1.0000 Uani . . . . . .
C29 C 0.8881(5) -0.0469(5) 0.2000(3) 0.0252 1.0000 Uani . . . . . .
C30 C 0.9899(6) -0.0599(6) 0.1829(3) 0.0312 1.0000 Uani . . . . . .
C31 C 0.9541(7) -0.1510(6) 0.1277(3) 0.0405 1.0000 Uani . . . . . .
C32 C 0.8197(7) -0.2246(6) 0.0908(3) 0.0357 1.0000 Uani . . . . . .
C33 C 0.7163(6) -0.2105(5) 0.1084(3) 0.0289 1.0000 Uani . . . . . .
C34 C 0.7493(5) -0.1215(4) 0.1641(3) 0.0233 1.0000 Uani . . . . . .
C35 C 0.5785(6) -0.2850(6) 0.0643(3) 0.0401 1.0000 Uani . . . . . .
C37 C 0.2314(5) -0.4349(5) 0.0292(5) 0.0391 0.5000 Uani . . . . . .
C38 C 0.1651(6) -0.3737(7) 0.0627(4) 0.0476 1.0000 Uani . . . . . .
C39 C 0.1970(5) -0.2772(5) 0.1688(3) 0.0326 1.0000 Uani . . . . . .
C40 C 0.2581(5) -0.1908(5) 0.2326(3) 0.0289 1.0000 Uani . . . . . .
C41 C 0.3933(5) -0.0931(5) 0.2542(3) 0.0251 1.0000 Uani . . . . . .
C42 C 0.1701(6) -0.2008(6) 0.2713(4) 0.0382 1.0000 Uani . . . . . .
C43 C 0.2152(6) -0.1181(7) 0.3289(4) 0.0436 1.0000 Uani . . . . . .
C44 C 0.3488(6) -0.0188(6) 0.3508(3) 0.0355 1.0000 Uani . . . . . .
C45 C 0.4354(5) -0.0065(5) 0.3127(3) 0.0256 1.0000 Uani . . . . . .
C46 C 0.6023(6) 0.1954(5) 0.3759(3) 0.0379 1.0000 Uani . . . . . .
C47 C 0.2046(15) 0.1151(10) 0.0886(8) 0.1115 1.0000 Uani . . . . . .
C48 C 0.2573(11) 0.0331(11) 0.0803(5) 0.0781 1.0000 Uani . . . . . .
C49 C 0.3508(9) 0.3542(9) 0.4332(5) 0.0620 1.0000 Uani . . . . . .
C50 C 0.4038(7) 0.2806(7) 0.4648(4) 0.0480 1.0000 Uani . . . . . .
N1 N 0.6086(5) 0.2084(4) 0.2178(2) 0.0274 1.0000 Uani . . . . . .
N2 N 0.8847(5) 0.4685(4) 0.3472(2) 0.0325 1.0000 Uani . . . . . .
N3 N 0.4684(4) 0.6446(4) 0.2105(2) 0.0249 1.0000 Uani . . . . . .
N4 N 0.3335(5) 0.2884(5) 0.2589(3) 0.0440 1.0000 Uani . . . . . .
N5 N 0.4377(6) 0.3923(5) 0.0867(2) 0.0412 1.0000 Uani . . . . . .
N6 N 0.6277(6) 0.5646(5) 0.3961(3) 0.0412 1.0000 Uani . . . . . .
N7 N 0.8433(5) 0.5219(5) 0.1542(3) 0.0419 1.0000 Uani . . . . . .
N8 N 0.8694(5) 0.7776(4) 0.2966(3) 0.0346 1.0000 Uani . . . . . .
N9 N 1.1658(4) 0.4881(4) 0.3226(2) 0.0279 1.0000 Uani . . . . . .
N10 N 1.0977(4) 0.4378(4) 0.4457(2) 0.0255 1.0000 Uani . . . . . .
N11 N 0.4704(5) -0.2859(6) 0.0704(3) 0.0447 1.0000 Uani . . . . . .
N12 N 0.2576(4) -0.2881(4) 0.1273(3) 0.0300 1.0000 Uani . . . . . .
N13 N 0.2942(9) -0.0387(11) 0.0713(5) 0.0921 1.0000 Uani . . . . . .
N14 N 0.4487(8) 0.2247(8) 0.4902(4) 0.0683 1.0000 Uani . . . . . .
O1 O 0.7429(4) 0.1189(3) 0.14660(17) 0.0269 1.0000 Uani . . . . . .
O2 O 0.9095(3) 0.2731(3) 0.25729(17) 0.0232 1.0000 Uani . . . . . .
O3 O 0.8774(4) 0.2092(3) 0.36306(17) 0.0245 1.0000 Uani . . . . . .
O4 O 0.7330(4) -0.0273(3) 0.35275(19) 0.0285 1.0000 Uani . . . . . .
O5 O 0.9106(3) 0.0386(3) 0.25482(18) 0.0249 1.0000 Uani . . . . . .
O6 O 0.6577(3) -0.1040(3) 0.18544(19) 0.0248 1.0000 Uani . . . . . .
O7 O 0.4845(3) -0.0790(3) 0.22198(19) 0.0235 1.0000 Uani . . . . . .
O8 O 0.5679(4) 0.0885(3) 0.32827(19) 0.0290 1.0000 Uani . . . . . .
C371 C 0.2424(5) -0.3440(5) 0.0092(5) 0.0391 0.5000 Uani . . . . . .
C361 C 0.3519(4) -0.3525(4) 0.0094(4) 0.0391 0.5000 Uani . . . . . .
C36 C 0.3366(4) -0.3777(4) 0.0177(4) 0.0391 0.5000 Uani . . . . . .
H91 H 0.5502 0.0211 0.0968 0.0494 1.0000 Uiso R . . . . .
H92 H 0.6470 -0.0006 0.0611 0.0501 1.0000 Uiso R . . . . .
H93 H 0.6334 0.1196 0.0602 0.0499 1.0000 Uiso R . . . . .
H111 H 0.8499 0.1514 0.0475 0.0429 1.0000 Uiso R . . . . .
H121 H 1.0711 0.2985 0.0527 0.0519 1.0000 Uiso R . . . . .
H131 H 1.2131 0.4427 0.1498 0.0471 1.0000 Uiso R . . . . .
H161 H 1.2608 0.5356 0.2603 0.0331 1.0000 Uiso R . . . . .
H171 H 1.3426 0.5798 0.3968 0.0391 1.0000 Uiso R . . . . .
H172 H 1.3181 0.6632 0.3472 0.0391 1.0000 Uiso R . . . . .
H181 H 1.2875 0.7312 0.4404 0.0428 1.0000 Uiso R . . . . .
H182 H 1.1354 0.6428 0.3936 0.0430 1.0000 Uiso R . . . . .
H191 H 1.2792 0.5830 0.5010 0.0392 1.0000 Uiso R . . . . .
H192 H 1.1507 0.6035 0.4984 0.0392 1.0000 Uiso R . . . . .
H201 H 1.1206 0.4187 0.5352 0.0328 1.0000 Uiso R . . . . .
H231 H 1.0551 0.2424 0.5794 0.0470 1.0000 Uiso R . . . . .
H241 H 0.9238 0.0358 0.5718 0.0531 1.0000 Uiso R . . . . .
H251 H 0.7737 -0.0932 0.4696 0.0471 1.0000 Uiso R . . . . .
H271 H 0.5817 -0.1912 0.3044 0.0530 1.0000 Uiso R . . . . .
H272 H 0.6963 -0.1956 0.3620 0.0530 1.0000 Uiso R . . . . .
H273 H 0.5919 -0.1591 0.3805 0.0526 1.0000 Uiso R . . . . .
H281 H 1.0480 0.1439 0.3408 0.0470 1.0000 Uiso R . . . . .
H282 H 1.0712 0.0357 0.3143 0.0472 1.0000 Uiso R . . . . .
H283 H 1.1094 0.1510 0.2813 0.0468 1.0000 Uiso R . . . . .
H301 H 1.0813 -0.0089 0.2075 0.0431 1.0000 Uiso R . . . . .
H311 H 1.0218 -0.1615 0.1156 0.0550 1.0000 Uiso R . . . . .
H321 H 0.7965 -0.2846 0.0542 0.0469 1.0000 Uiso R . . . . .
H351 H 0.5678 -0.3379 0.0272 0.0450 1.0000 Uiso R . . . . .
H421 H 0.0803 -0.2652 0.2566 0.0500 1.0000 Uiso R . . . . .
H431 H 0.1565 -0.1274 0.3546 0.0550 1.0000 Uiso R . . . . .
H441 H 0.3796 0.0384 0.3904 0.0450 1.0000 Uiso R . . . . .
H461 H 0.6923 0.2597 0.3788 0.0549 1.0000 Uiso R . . . . .
H462 H 0.6021 0.1729 0.4187 0.0550 1.0000 Uiso R . . . . .
H463 H 0.5354 0.2222 0.3622 0.0550 1.0000 Uiso R . . . . .
H471 H 0.2300 0.1483 0.1355 0.1371 1.0000 Uiso R . . . . .
H472 H 0.2411 0.1804 0.0656 0.1371 1.0000 Uiso R . . . . .
H473 H 0.1063 0.0697 0.0703 0.1370 1.0000 Uiso R . . . . .
H491 H 0.2536 0.3135 0.4250 0.0933 1.0000 Uiso R . . . . .
H492 H 0.3918 0.4329 0.4629 0.0933 1.0000 Uiso R . . . . .
H493 H 0.3713 0.3641 0.3920 0.0932 1.0000 Uiso R . . . . .
H391 H 0.1034 -0.3308 0.1569 0.0386 1.0000 Uiso R . . . . .
H381 H 0.1386 -0.4546 0.0674 0.0496 0.5000 Uiso R . . . . .
H382 H 0.0881 -0.3636 0.0493 0.0496 0.5000 Uiso R . . . . .
H383 H 0.0886 -0.4353 0.0704 0.0496 0.5000 Uiso R . . . . .
H384 H 0.1383 -0.3301 0.0340 0.0496 0.5000 Uiso R . . . . .
H3711 H 0.1764 -0.3950 -0.0314 0.0509 0.5000 Uiso . . . . . .
H3712 H 0.2664 -0.2627 0.0073 0.0509 0.5000 Uiso . . . . . .
H371 H 0.2451 -0.4865 0.0561 0.0509 0.5000 Uiso . . . . . .
H372 H 0.1663 -0.4833 -0.0121 0.0509 0.5000 Uiso . . . . . .
H3611 H 0.3270 -0.4365 0.0022 0.0509 0.5000 Uiso . . . . . .
H3612 H 0.3786 -0.3221 -0.0273 0.0509 0.5000 Uiso . . . . . .
H361 H 0.3532 -0.4370 -0.0029 0.0509 0.5000 Uiso . . . . . .
H362 H 0.3186 -0.3341 -0.0144 0.0509 0.5000 Uiso . . . . . .

_refine_ls_extinction_method     None
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
Cu1 . N2 . 2.270(5) yes
Cu1 . N9 . 1.978(4) yes
Cu1 . N10 . 1.980(4) yes
Cu1 . O2 . 1.953(4) yes
Cu1 . O3 . 1.985(3) yes
Cu2 . N3 1_545 2.340(4) yes
Cu2 . N11 . 1.961(5) yes
Cu2 . N12 . 1.977(4) yes
Cu2 . O6 . 1.950(3) yes
Cu2 . O7 . 1.963(4) yes
Gd1 . N1 . 2.491(4) yes
Gd1 . O1 . 2.487(3) yes
Gd1 . O2 . 2.419(3) yes
Gd1 . O3 . 2.393(3) yes
Gd1 . O4 . 2.509(4) yes
Gd1 . O5 . 2.527(3) yes
Gd1 . O6 . 2.383(4) yes
Gd1 . O7 . 2.386(3) yes
Gd1 . O8 . 2.540(4) yes
Mo1 . C1 . 2.165(5) yes
Mo1 . C2 . 2.150(5) yes
Mo1 . C3 . 2.154(5) yes
Mo1 . C4 . 2.163(5) yes
Mo1 . C5 . 2.161(6) yes
Mo1 . C6 . 2.169(6) yes
Mo1 . C7 . 2.167(5) yes
Mo1 . C8 . 2.178(5) yes
C1 . N1 . 1.149(7) yes
C2 . N2 . 1.141(7) yes
C3 . N3 . 1.148(6) yes
C4 . N4 . 1.141(7) yes
C5 . N5 . 1.129(7) yes
C6 . N6 . 1.144(7) yes
C7 . N7 . 1.143(7) yes
C8 . N8 . 1.135(7) yes
C9 . O1 . 1.414(6) yes
C9 . H91 . 0.960 no
C9 . H92 . 0.962 no
C9 . H93 . 0.960 no
C10 . C11 . 1.376(8) yes
C10 . C15 . 1.393(7) yes
C10 . O1 . 1.382(6) yes
C11 . C12 . 1.400(8) yes
C11 . H111 . 0.936 no
C12 . C13 . 1.366(9) yes
C12 . H121 . 0.934 no
C13 . C14 . 1.408(8) yes
C13 . H131 . 0.938 no
C14 . C15 . 1.411(7) yes
C14 . C16 . 1.437(8) yes
C15 . O2 . 1.327(6) yes
C16 . N9 . 1.272(7) yes
C16 . H161 . 0.932 no
C17 . C18 . 1.513(10) yes
C17 . N9 . 1.470(7) yes
C17 . H171 . 0.971 no
C17 . H172 . 0.974 no
C18 . C19 . 1.502(9) yes
C18 . H181 . 0.976 no
C18 . H182 . 0.975 no
C19 . N10 . 1.491(7) yes
C19 . H191 . 0.975 no
C19 . H192 . 0.975 no
C20 . C21 . 1.452(8) yes
C20 . N10 . 1.276(7) yes
C20 . H201 . 0.938 no
C21 . C22 . 1.387(7) yes
C21 . C23 . 1.402(8) yes
C22 . C26 . 1.414(7) yes
C22 . O3 . 1.342(6) yes
C23 . C24 . 1.363(10) yes
C23 . H231 . 0.931 no
C24 . C25 . 1.385(10) yes
C24 . H241 . 0.936 no
C25 . C26 . 1.373(8) yes
C25 . H251 . 0.941 no
C26 . O4 . 1.389(6) yes
C27 . O4 . 1.436(6) yes
C27 . H271 . 0.963 no
C27 . H272 . 0.964 no
C27 . H273 . 0.965 no
C28 . O5 . 1.439(6) yes
C28 . H281 . 0.964 no
C28 . H282 . 0.959 no
C28 . H283 . 0.960 no
C29 . C30 . 1.373(7) yes
C29 . C34 . 1.402(7) yes
C29 . O5 . 1.399(6) yes
C30 . C31 . 1.401(9) yes
C30 . H301 . 0.931 no
C31 . C32 . 1.370(9) yes
C31 . H311 . 0.931 no
C32 . C33 . 1.402(8) yes
C32 . H321 . 0.928 no
C33 . C34 . 1.401(7) yes
C33 . C35 . 1.442(8) yes
C34 . O6 . 1.332(6) yes
C35 . N11 . 1.274(9) yes
C35 . H351 . 0.929 no
C37 . C38 . 1.533(9) yes
C37 . C36 . 1.1908(5) yes
C37 . H371 . 0.926 no
C37 . H372 . 0.941 no
C38 . N12 . 1.482(8) yes
C38 . C371 . 1.562(9) yes
C38 . H381 . 0.930 no
C38 . H382 . 0.930 no
C38 . H383 . 0.930 no
C38 . H384 . 0.930 no
C39 . C40 . 1.453(9) yes
C39 . N12 . 1.273(8) yes
C39 . H391 . 0.930 no
C40 . C41 . 1.407(7) yes
C40 . C42 . 1.413(8) yes
C41 . C45 . 1.402(8) yes
C41 . O7 . 1.334(6) yes
C42 . C43 . 1.354(10) yes
C42 . H421 . 0.932 no
C43 . C44 . 1.403(9) yes
C43 . H431 . 0.935 no
C44 . C45 . 1.385(7) yes
C44 . H441 . 0.934 no
C45 . O8 . 1.381(6) yes
C46 . O8 . 1.438(7) yes
C46 . H461 . 0.964 no
C46 . H462 . 0.964 no
C46 . H463 . 0.962 no
C47 . C48 . 1.418(19) yes
C47 . H471 . 0.963 no
C47 . H472 . 0.958 no
C47 . H473 . 0.964 no
C48 . N13 . 1.168(16) yes
C49 . C50 . 1.431(13) yes
C49 . H491 . 0.959 no
C49 . H492 . 0.961 no
C49 . H493 . 0.956 no
C50 . N14 . 1.131(11) yes
N11 . C361 . 1.478(9) yes
N11 . C36 . 1.522(8) yes
C371 . C361 . 1.3075(3) yes
C371 . H3711 . 0.941 no
C371 . H3712 . 0.927 no
C361 . H3611 . 0.939 no
C361 . H3612 . 0.941 no
C36 . H361 . 0.942 no
C36 . H362 . 0.939 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
N2 . Cu1 . N9 . 101.58(19) yes
N2 . Cu1 . N10 . 89.40(18) yes
N9 . Cu1 . N10 . 94.91(18) yes
N2 . Cu1 . O2 . 95.11(16) yes
N9 . Cu1 . O2 . 93.10(16) yes
N10 . Cu1 . O2 . 169.84(17) yes
N2 . Cu1 . O3 . 98.51(17) yes
N9 . Cu1 . O3 . 158.63(17) yes
N10 . Cu1 . O3 . 92.48(17) yes
O2 . Cu1 . O3 . 77.87(14) yes
N3 1_545 Cu2 . N11 . 93.4(2) yes
N3 1_545 Cu2 . N12 . 91.69(17) yes
N11 . Cu2 . N12 . 97.5(2) yes
N3 1_545 Cu2 . O6 . 91.05(15) yes
N11 . Cu2 . O6 . 92.20(19) yes
N12 . Cu2 . O6 . 169.78(18) yes
N3 1_545 Cu2 . O7 . 101.56(15) yes
N11 . Cu2 . O7 . 161.5(2) yes
N12 . Cu2 . O7 . 93.06(17) yes
O6 . Cu2 . O7 . 76.74(14) yes
N1 . Gd1 . O1 . 70.60(14) yes
N1 . Gd1 . O2 . 76.86(13) yes
O1 . Gd1 . O2 . 63.59(11) yes
N1 . Gd1 . O3 . 101.78(13) yes
O1 . Gd1 . O3 . 125.18(12) yes
O2 . Gd1 . O3 . 61.88(12) yes
N1 . Gd1 . O4 . 137.77(14) yes
O1 . Gd1 . O4 . 150.95(13) yes
O2 . Gd1 . O4 . 120.61(12) yes
O3 . Gd1 . O4 . 64.10(12) yes
N1 . Gd1 . O5 . 142.98(14) yes
O1 . Gd1 . O5 . 77.63(13) yes
O2 . Gd1 . O5 . 72.23(12) yes
O3 . Gd1 . O5 . 81.21(12) yes
O4 . Gd1 . O5 . 77.08(12) yes
N1 . Gd1 . O6 . 118.80(14) yes
O1 . Gd1 . O6 . 68.75(12) yes
O2 . Gd1 . O6 . 119.88(12) yes
O3 . Gd1 . O6 . 139.03(12) yes
O4 . Gd1 . O6 . 87.20(12) yes
N1 . Gd1 . O7 . 82.33(13) yes
O1 . Gd1 . O7 . 98.54(12) yes
O2 . Gd1 . O7 . 156.12(12) yes
O3 . Gd1 . O7 . 135.20(12) yes
O4 . Gd1 . O7 . 82.85(12) yes
N1 . Gd1 . O8 . 69.66(14) yes
O1 . Gd1 . O8 . 138.13(13) yes
O2 . Gd1 . O8 . 118.20(12) yes
O3 . Gd1 . O8 . 75.99(12) yes
O4 . Gd1 . O8 . 68.31(13) yes
O5 . Gd1 . O6 . 63.44(11) yes
O5 . Gd1 . O7 . 121.56(11) yes
O6 . Gd1 . O7 . 61.25(12) yes
O5 . Gd1 . O8 . 144.24(13) yes
O6 . Gd1 . O8 . 121.62(12) yes
O7 . Gd1 . O8 . 63.61(12) yes
C1 . Mo1 . C2 . 70.39(17) yes
C1 . Mo1 . C3 . 143.78(17) yes
C2 . Mo1 . C3 . 144.24(17) yes
C1 . Mo1 . C4 . 73.49(19) yes
C2 . Mo1 . C4 . 112.7(2) yes
C3 . Mo1 . C4 . 79.74(19) yes
C1 . Mo1 . C5 . 79.78(19) yes
C2 . Mo1 . C5 . 142.24(19) yes
C3 . Mo1 . C5 . 71.35(19) yes
C4 . Mo1 . C5 . 78.8(2) yes
C1 . Mo1 . C6 . 113.18(19) yes
C2 . Mo1 . C6 . 73.53(19) yes
C3 . Mo1 . C6 . 79.78(19) yes
C4 . Mo1 . C6 . 71.5(2) yes
C5 . Mo1 . C6 . 141.7(2) yes
C1 . Mo1 . C7 . 78.00(19) yes
C2 . Mo1 . C7 . 77.6(2) yes
C3 . Mo1 . C7 . 113.05(19) yes
C4 . Mo1 . C7 . 143.4(2) yes
C5 . Mo1 . C7 . 73.9(2) yes
C1 . Mo1 . C8 . 140.08(17) yes
C2 . Mo1 . C8 . 75.92(17) yes
C3 . Mo1 . C8 . 74.74(17) yes
C4 . Mo1 . C8 . 141.39(19) yes
C5 . Mo1 . C8 . 118.34(18) yes
C6 . Mo1 . C7 . 142.47(19) yes
C6 . Mo1 . C8 . 75.73(18) yes
C7 . Mo1 . C8 . 74.36(18) yes
Mo1 . C1 . N1 . 173.6(4) yes
Mo1 . C2 . N2 . 176.7(4) yes
Mo1 . C3 . N3 . 177.7(4) yes
Mo1 . C4 . N4 . 177.4(5) yes
Mo1 . C5 . N5 . 176.7(5) yes
Mo1 . C6 . N6 . 178.6(5) yes
Mo1 . C7 . N7 . 178.9(5) yes
Mo1 . C8 . N8 . 176.7(4) yes
O1 . C9 . H91 . 108.0 no
O1 . C9 . H92 . 109.8 no
H91 . C9 . H92 . 111.1 no
O1 . C9 . H93 . 109.3 no
H91 . C9 . H93 . 109.0 no
H92 . C9 . H93 . 109.6 no
C11 . C10 . C15 . 122.6(5) yes
C11 . C10 . O1 . 123.2(5) yes
C15 . C10 . O1 . 114.2(4) yes
C10 . C11 . C12 . 118.9(5) yes
C10 . C11 . H111 . 120.7 no
C12 . C11 . H111 . 120.4 no
C11 . C12 . C13 . 119.7(5) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 120.4 no
C12 . C13 . C14 . 121.9(5) yes
C12 . C13 . H131 . 119.5 no
C14 . C13 . H131 . 118.6 no
C13 . C14 . C15 . 118.5(5) yes
C13 . C14 . C16 . 118.1(5) yes
C15 . C14 . C16 . 123.4(5) yes
C14 . C15 . C10 . 118.2(5) yes
C14 . C15 . O2 . 123.7(4) yes
C10 . C15 . O2 . 118.1(4) yes
C14 . C16 . N9 . 128.2(5) yes
C14 . C16 . H161 . 117.0 no
N9 . C16 . H161 . 114.7 no
C18 . C17 . N9 . 111.3(5) yes
C18 . C17 . H171 . 108.6 no
N9 . C17 . H171 . 108.5 no
C18 . C17 . H172 . 110.0 no
N9 . C17 . H172 . 108.9 no
H171 . C17 . H172 . 109.5 no
C17 . C18 . C19 . 113.1(6) yes
C17 . C18 . H181 . 108.0 no
C19 . C18 . H181 . 108.7 no
C17 . C18 . H182 . 108.7 no
C19 . C18 . H182 . 109.2 no
H181 . C18 . H182 . 109.1 no
C18 . C19 . N10 . 113.9(5) yes
C18 . C19 . H191 . 109.1 no
N10 . C19 . H191 . 108.7 no
C18 . C19 . H192 . 107.6 no
N10 . C19 . H192 . 107.6 no
H191 . C19 . H192 . 109.9 no
C21 . C20 . N10 . 127.3(5) yes
C21 . C20 . H201 . 116.3 no
N10 . C20 . H201 . 116.3 no
C20 . C21 . C22 . 123.4(5) yes
C20 . C21 . C23 . 116.6(5) yes
C22 . C21 . C23 . 120.0(5) yes
C21 . C22 . C26 . 118.4(5) yes
C21 . C22 . O3 . 124.6(5) yes
C26 . C22 . O3 . 117.1(4) yes
C21 . C23 . C24 . 120.2(6) yes
C21 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 120.0 no
C23 . C24 . C25 . 120.9(6) yes
C23 . C24 . H241 . 119.3 no
C25 . C24 . H241 . 119.8 no
C24 . C25 . C26 . 119.4(6) yes
C24 . C25 . H251 . 120.4 no
C26 . C25 . H251 . 120.2 no
C22 . C26 . C25 . 121.0(5) yes
C22 . C26 . O4 . 114.5(4) yes
C25 . C26 . O4 . 124.4(5) yes
O4 . C27 . H271 . 108.5 no
O4 . C27 . H272 . 108.9 no
H271 . C27 . H272 . 111.0 no
O4 . C27 . H273 . 108.1 no
H271 . C27 . H273 . 110.7 no
H272 . C27 . H273 . 109.6 no
O5 . C28 . H281 . 109.3 no
O5 . C28 . H282 . 110.2 no
H281 . C28 . H282 . 109.7 no
O5 . C28 . H283 . 108.9 no
H281 . C28 . H283 . 109.3 no
H282 . C28 . H283 . 109.4 no
C30 . C29 . C34 . 122.4(5) yes
C30 . C29 . O5 . 124.3(5) yes
C34 . C29 . O5 . 113.3(4) yes
C29 . C30 . C31 . 119.0(5) yes
C29 . C30 . H301 . 120.7 no
C31 . C30 . H301 . 120.3 no
C30 . C31 . C32 . 120.3(5) yes
C30 . C31 . H311 . 120.1 no
C32 . C31 . H311 . 119.6 no
C31 . C32 . C33 . 120.4(5) yes
C31 . C32 . H321 . 120.0 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 120.3(5) yes
C32 . C33 . C35 . 117.0(5) yes
C34 . C33 . C35 . 122.5(5) yes
C29 . C34 . C33 . 117.5(5) yes
C29 . C34 . O6 . 118.1(4) yes
C33 . C34 . O6 . 124.4(5) yes
C33 . C35 . N11 . 127.3(5) yes
C33 . C35 . H351 . 116.1 no
N11 . C35 . H351 . 116.6 no
C38 . C37 . C36 . 122.9(6) yes
C38 . C37 . H371 . 106.5 no
C36 . C37 . H371 . 105.8 no
C38 . C37 . H372 . 106.2 no
C36 . C37 . H372 . 106.1 no
H371 . C37 . H372 . 108.8 no
C37 . C38 . N12 . 113.2(5) yes
C37 . C38 . C371 . 45.6(3) yes
N12 . C38 . C371 . 109.0(5) yes
C37 . C38 . H381 . 65.8 no
N12 . C38 . H381 . 109.7 no
C371 . C38 . H381 . 109.8 no
C37 . C38 . H382 . 135.9 no
N12 . C38 . H382 . 109.4 no
C371 . C38 . H382 . 109.6 no
H381 . C38 . H382 . 109.5 no
C37 . C38 . H383 . 108.4 no
N12 . C38 . H383 . 108.3 no
C371 . C38 . H383 . 141.2 no
C37 . C38 . H384 . 108.8 no
N12 . C38 . H384 . 108.6 no
H381 . C38 . H384 . 139.8 no
H383 . C38 . H384 . 109.5 no
C40 . C39 . N12 . 127.2(5) yes
C40 . C39 . H391 . 116.5 no
N12 . C39 . H391 . 116.3 no
C39 . C40 . C41 . 123.9(5) yes
C39 . C40 . C42 . 116.5(5) yes
C41 . C40 . C42 . 119.3(5) yes
C40 . C41 . C45 . 118.7(5) yes
C40 . C41 . O7 . 123.3(5) yes
C45 . C41 . O7 . 118.0(4) yes
C40 . C42 . C43 . 120.7(5) yes
C40 . C42 . H421 . 119.1 no
C43 . C42 . H421 . 120.2 no
C42 . C43 . C44 . 121.0(5) yes
C42 . C43 . H431 . 119.6 no
C44 . C43 . H431 . 119.4 no
C43 . C44 . C45 . 119.0(6) yes
C43 . C44 . H441 . 120.9 no
C45 . C44 . H441 . 120.1 no
C41 . C45 . C44 . 121.3(5) yes
C41 . C45 . O8 . 114.3(4) yes
C44 . C45 . O8 . 124.4(5) yes
O8 . C46 . H461 . 109.1 no
O8 . C46 . H462 . 108.2 no
H461 . C46 . H462 . 109.7 no
O8 . C46 . H463 . 109.6 no
H461 . C46 . H463 . 110.7 no
H462 . C46 . H463 . 109.6 no
C48 . C47 . H471 . 109.1 no
C48 . C47 . H472 . 109.6 no
H471 . C47 . H472 . 110.0 no
C48 . C47 . H473 . 108.6 no
H471 . C47 . H473 . 109.7 no
H472 . C47 . H473 . 109.9 no
C47 . C48 . N13 . 176.6(11) yes
C50 . C49 . H491 . 108.7 no
C50 . C49 . H492 . 108.5 no
H491 . C49 . H492 . 109.6 no
C50 . C49 . H493 . 109.7 no
H491 . C49 . H493 . 109.8 no
H492 . C49 . H493 . 110.6 no
C49 . C50 . N14 . 178.4(8) yes
Gd1 . N1 . C1 . 148.7(4) yes
Cu1 . N2 . C2 . 140.9(4) yes
Cu2 1_565 N3 . C3 . 143.1(4) yes
C17 . N9 . C16 . 116.0(5) yes
C17 . N9 . Cu1 . 120.1(4) yes
C16 . N9 . Cu1 . 123.9(4) yes
C19 . N10 . C20 . 114.0(5) yes
C19 . N10 . Cu1 . 121.5(4) yes
C20 . N10 . Cu1 . 124.4(4) yes
C35 . N11 . Cu2 . 124.5(4) yes
C35 . N11 . C361 . 113.0(5) yes
Cu2 . N11 . C361 . 122.5(4) yes
C35 . N11 . C36 . 116.4(5) yes
Cu2 . N11 . C36 . 117.7(4) yes
C38 . N12 . C39 . 114.5(5) yes
C38 . N12 . Cu2 . 123.3(4) yes
C39 . N12 . Cu2 . 122.0(4) yes
C9 . O1 . C10 . 118.4(4) yes
C9 . O1 . Gd1 . 123.6(3) yes
C10 . O1 . Gd1 . 118.0(3) yes
C15 . O2 . Gd1 . 120.8(3) yes
C15 . O2 . Cu1 . 127.0(3) yes
Gd1 . O2 . Cu1 . 109.64(15) yes
C22 . O3 . Gd1 . 124.5(3) yes
C22 . O3 . Cu1 . 124.2(3) yes
Gd1 . O3 . Cu1 . 109.52(15) yes
C27 . O4 . Gd1 . 124.3(3) yes
C27 . O4 . C26 . 115.1(4) yes
Gd1 . O4 . C26 . 119.6(3) yes
C28 . O5 . Gd1 . 127.4(3) yes
C28 . O5 . C29 . 115.2(4) yes
Gd1 . O5 . C29 . 117.4(3) yes
C34 . O6 . Gd1 . 122.5(3) yes
C34 . O6 . Cu2 . 126.2(3) yes
Gd1 . O6 . Cu2 . 110.36(15) yes
C41 . O7 . Gd1 . 124.7(3) yes
C41 . O7 . Cu2 . 124.1(3) yes
Gd1 . O7 . Cu2 . 109.76(14) yes
C46 . O8 . Gd1 . 124.2(3) yes
C46 . O8 . C45 . 115.8(4) yes
Gd1 . O8 . C45 . 119.0(3) yes
C38 . C371 . C361 . 127.2(6) yes
C38 . C371 . H3711 . 105.1 no
C361 . C371 . H3711 . 105.0 no
C38 . C371 . H3712 . 105.2 no
C361 . C371 . H3712 . 104.7 no
H3711 . C371 . H3712 . 108.8 no
N11 . C361 . C371 . 116.1(7) yes
N11 . C361 . H3611 . 109.2 no
C371 . C361 . H3611 . 107.6 no
N11 . C361 . H3612 . 108.5 no
C371 . C361 . H3612 . 107.5 no
H3611 . C361 . H3612 . 107.7 no
N11 . C36 . C37 . 124.2(8) yes
N11 . C36 . H361 . 106.7 no
C37 . C36 . H361 . 105.4 no
N11 . C36 . H362 . 106.5 no
C37 . C36 . H362 . 105.5 no
H361 . C36 . H362 . 107.7 no


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_culaw
_audit_block_doi                 10.5517/ccsxrr5
_database_code_depnum_ccdc_archive 'CCDC 742628'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.200902408 2009
_audit_update_record             
;
2009-07-29 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H40 Cu2 La N12 O10 W'
_chemical_formula_weight         1370.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4580(5)
_cell_length_b                   12.4306(6)
_cell_length_c                   20.5668(11)
_cell_angle_alpha                94.891(4)
_cell_angle_beta                 101.823(4)
_cell_angle_gamma                116.255(3)
_cell_volume                     2519.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    37727
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      32.09

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1338
_exptl_absorpt_coefficient_mu    4.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4476
_exptl_absorpt_correction_T_max  0.7123
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47883
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         33.47
_reflns_number_total             19052
_reflns_number_gt                11297
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0495P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19052
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8744(8) 0.4473(8) 0.4223(4) 0.084(3) Uani 1 1 d . . .
H1A H 0.9567 0.5031 0.4132 0.126 Uiso 1 1 calc R . .
H1B H 0.8882 0.3865 0.4436 0.126 Uiso 1 1 calc R . .
H1C H 0.8486 0.4915 0.4519 0.126 Uiso 1 1 calc R . .
C2 C 0.6415(6) 0.3095(6) 0.3625(3) 0.0487(14) Uani 1 1 d . . .
C3 C 0.5925(9) 0.3123(8) 0.4178(4) 0.069(2) Uani 1 1 d . . .
H3 H 0.6480 0.3698 0.4574 0.083 Uiso 1 1 calc R . .
C4 C 0.4609(9) 0.2298(10) 0.4149(4) 0.090(3) Uani 1 1 d . . .
H4 H 0.4260 0.2336 0.4516 0.108 Uiso 1 1 calc R . .
C5 C 0.3832(8) 0.1431(9) 0.3576(4) 0.081(3) Uani 1 1 d . . .
H5 H 0.2970 0.0838 0.3566 0.097 Uiso 1 1 calc R . .
C6 C 0.4308(6) 0.1414(6) 0.2996(3) 0.0530(15) Uani 1 1 d . . .
C7 C 0.5600(6) 0.2257(5) 0.3008(3) 0.0402(12) Uani 1 1 d . . .
C8 C 0.3415(7) 0.0432(7) 0.2431(4) 0.067(2) Uani 1 1 d . . .
H8 H 0.2617 -0.0146 0.2502 0.081 Uiso 1 1 calc R . .
C9 C 0.2535(11) -0.0939(10) 0.1391(6) 0.131(5) Uani 1 1 d . . .
H9A H 0.2835 -0.1545 0.1472 0.157 Uiso 1 1 calc R . .
H9B H 0.1709 -0.1188 0.1531 0.157 Uiso 1 1 calc R . .
C10 C 0.2236(15) -0.0980(12) 0.0739(6) 0.180(9) Uani 1 1 d . . .
H10A H 0.1690 -0.0565 0.0663 0.216 Uiso 1 1 calc R . .
H10B H 0.1632 -0.1837 0.0534 0.216 Uiso 1 1 calc R . .
C11 C 0.3169(8) -0.0541(7) 0.0319(4) 0.072(2) Uani 1 1 d . . .
H11A H 0.2659 -0.0676 -0.0146 0.087 Uiso 1 1 calc R . .
H11B H 0.3666 -0.1002 0.0327 0.087 Uiso 1 1 calc R . .
C12 C 0.4276(7) 0.1412(7) 0.0102(3) 0.0588(18) Uani 1 1 d . . .
H12 H 0.3733 0.0994 -0.0334 0.071 Uiso 1 1 calc R . .
C13 C 0.5171(7) 0.2688(7) 0.0172(3) 0.0549(16) Uani 1 1 d . . .
C14 C 0.5046(9) 0.3214(9) -0.0401(4) 0.074(2) Uani 1 1 d . . .
H14 H 0.4402 0.2727 -0.0803 0.089 Uiso 1 1 calc R . .
C15 C 0.5844(11) 0.4416(10) -0.0377(4) 0.086(3) Uani 1 1 d . . .
H15 H 0.5727 0.4744 -0.0760 0.103 Uiso 1 1 calc R . .
C16 C 0.6830(9) 0.5162(8) 0.0208(4) 0.069(2) Uani 1 1 d . . .
H16 H 0.7390 0.5983 0.0218 0.082 Uiso 1 1 calc R . .
C17 C 0.6970(7) 0.4670(6) 0.0775(3) 0.0501(14) Uani 1 1 d . . .
C18 C 0.6166(6) 0.3438(6) 0.0771(3) 0.0450(13) Uani 1 1 d . . .
C19 C 0.8803(9) 0.6585(6) 0.1408(4) 0.080(3) Uani 1 1 d . . .
H19A H 0.9347 0.6974 0.1865 0.120 Uiso 1 1 calc R . .
H19B H 0.8307 0.7007 0.1249 0.120 Uiso 1 1 calc R . .
H19C H 0.9376 0.6610 0.1122 0.120 Uiso 1 1 calc R . .
C20 C 0.4690(7) 0.4102(7) 0.2041(4) 0.0637(19) Uani 1 1 d . . .
H20A H 0.4659 0.3573 0.1663 0.096 Uiso 1 1 calc R . .
H20B H 0.4424 0.4685 0.1881 0.096 Uiso 1 1 calc R . .
H20C H 0.4083 0.3623 0.2287 0.096 Uiso 1 1 calc R . .
C21 C 0.6221(6) 0.5497(6) 0.3069(3) 0.0494(14) Uani 1 1 d . . .
C22 C 0.5190(8) 0.5522(9) 0.3303(4) 0.076(2) Uani 1 1 d . . .
H22 H 0.4293 0.4985 0.3074 0.092 Uiso 1 1 calc R . .
C23 C 0.5508(10) 0.6363(12) 0.3889(5) 0.101(4) Uani 1 1 d . . .
H23 H 0.4816 0.6392 0.4047 0.122 Uiso 1 1 calc R . .
C24 C 0.6821(10) 0.7145(10) 0.4234(5) 0.091(3) Uani 1 1 d . . .
H24 H 0.7015 0.7688 0.4629 0.109 Uiso 1 1 calc R . .
C25 C 0.7880(8) 0.7134(8) 0.3996(4) 0.0627(18) Uani 1 1 d . . .
C26 C 0.7583(6) 0.6291(6) 0.3413(3) 0.0457(13) Uani 1 1 d . A .
C27 C 0.9202(8) 0.7938(8) 0.4406(4) 0.072(2) Uani 1 1 d . A .
H27 H 0.9266 0.8446 0.4786 0.086 Uiso 1 1 calc R . .
C28 C 1.1569(12) 0.8948(13) 0.4856(6) 0.133(5) Uani 0.50 1 d P A 1
H28A H 1.1341 0.9535 0.5061 0.159 Uiso 0.50 1 calc PR A 1
H28B H 1.1712 0.8500 0.5201 0.159 Uiso 0.50 1 calc PR A 1
C29 C 1.266(2) 0.954(2) 0.4751(10) 0.090(6) Uani 0.50 1 d P A 1
H29A H 1.3276 1.0085 0.5174 0.108 Uiso 0.50 1 calc PR A 1
H29B H 1.2553 1.0048 0.4436 0.108 Uiso 0.50 1 calc PR A 1
C30 C 1.3372(9) 0.8831(9) 0.4461(5) 0.093(3) Uani 0.50 1 d P A 1
H30A H 1.4223 0.9423 0.4399 0.111 Uiso 0.50 1 calc PR A 1
H30B H 1.3569 0.8376 0.4789 0.111 Uiso 0.50 1 calc PR A 1
C28A C 1.1569(12) 0.8948(13) 0.4856(6) 0.133(5) Uani 0.50 1 d P A 2
H28C H 1.1872 0.9749 0.4737 0.159 Uiso 0.50 1 calc PR A 2
H28D H 1.1322 0.8998 0.5277 0.159 Uiso 0.50 1 calc PR A 2
C29A C 1.2654(15) 0.8690(14) 0.4971(7) 0.058(4) Uani 0.50 1 d P A 2
H29C H 1.2318 0.7852 0.5035 0.070 Uiso 0.50 1 calc PR A 2
H29D H 1.3298 0.9214 0.5394 0.070 Uiso 0.50 1 calc PR A 2
C30A C 1.3372(9) 0.8831(9) 0.4461(5) 0.093(3) Uani 0.50 1 d P A 2
H30C H 1.4142 0.8694 0.4622 0.111 Uiso 0.50 1 calc PR A 2
H30D H 1.3713 0.9665 0.4389 0.111 Uiso 0.50 1 calc PR A 2
C31 C 1.3200(7) 0.7873(7) 0.3398(4) 0.0617(18) Uani 1 1 d . A .
H31 H 1.4128 0.8390 0.3542 0.074 Uiso 1 1 calc R . .
C32 C 1.2702(6) 0.7061(6) 0.2751(4) 0.0576(17) Uani 1 1 d . . .
C33 C 1.3646(8) 0.7170(9) 0.2387(5) 0.081(3) Uani 1 1 d . . .
H33 H 1.4530 0.7798 0.2551 0.097 Uiso 1 1 calc R . .
C34 C 1.3298(9) 0.6389(9) 0.1811(6) 0.090(3) Uani 1 1 d . . .
H34 H 1.3937 0.6489 0.1573 0.108 Uiso 1 1 calc R . .
C35 C 1.1990(8) 0.5423(8) 0.1559(4) 0.074(2) Uani 1 1 d . . .
H35 H 1.1756 0.4878 0.1158 0.089 Uiso 1 1 calc R . .
C36 C 1.1043(6) 0.5281(6) 0.1913(3) 0.0539(15) Uani 1 1 d . A .
C37 C 1.1356(6) 0.6110(6) 0.2506(3) 0.0468(13) Uani 1 1 d . A .
C38 C 0.9365(10) 0.3340(8) 0.1173(5) 0.092(3) Uani 1 1 d . A .
H38A H 0.8423 0.2766 0.1083 0.138 Uiso 1 1 calc R . .
H38B H 0.9899 0.2941 0.1309 0.138 Uiso 1 1 calc R . .
H38C H 0.9539 0.3645 0.0771 0.138 Uiso 1 1 calc R . .
C39 C 0.9924(5) 0.9190(5) 0.2716(3) 0.0409(12) Uani 1 1 d . A .
C40 C 0.7367(6) 0.8336(6) 0.2207(3) 0.0454(13) Uani 1 1 d . . .
C41 C 0.7222(6) 1.0329(6) 0.1838(3) 0.0453(13) Uani 1 1 d . . .
C42 C 0.9106(6) 1.2059(6) 0.2750(4) 0.0525(15) Uani 1 1 d . . .
C43 C 0.8893(6) 0.9632(6) 0.1483(3) 0.0513(15) Uani 1 1 d . . .
C44 C 1.0766(7) 1.1481(6) 0.2336(4) 0.0635(19) Uani 1 1 d . . .
C45 C 1.0189(7) 1.0985(7) 0.3517(4) 0.0596(18) Uani 1 1 d . . .
C46 C 0.7551(7) 0.9980(7) 0.3151(3) 0.0563(16) Uani 1 1 d . . .
Cu1 Cu 0.50782(6) 0.14364(6) 0.15362(3) 0.03951(15) Uani 1 1 d . . .
Cu2 Cu 1.05110(7) 0.72268(6) 0.35137(4) 0.04369(16) Uani 1 1 d . . .
La1 La 0.80364(3) 0.43022(3) 0.242096(15) 0.03469(7) Uani 1 1 d . . .
W1 W 0.88772(2) 1.02417(2) 0.249948(11) 0.03546(6) Uani 1 1 d . . .
N1 N 0.3575(5) 0.0246(5) 0.1840(3) 0.0583(14) Uani 1 1 d . . .
N2 N 0.4132(5) 0.0779(5) 0.0562(3) 0.0520(13) Uani 1 1 d . . .
N3 N 1.0335(7) 0.8054(6) 0.4317(3) 0.0739(19) Uani 1 1 d . . .
N4 N 1.2510(5) 0.7969(5) 0.3802(3) 0.0546(13) Uani 1 1 d . . .
N5 N 1.0471(5) 0.8621(5) 0.2849(3) 0.0504(12) Uani 1 1 d . . .
N6 N 0.6573(6) 0.7326(5) 0.2049(3) 0.0620(15) Uani 1 1 d . . .
N7 N 0.6351(5) 1.0432(5) 0.1509(3) 0.0584(15) Uani 1 1 d . . .
N8 N 0.9206(6) 1.3019(5) 0.2855(3) 0.0652(16) Uani 1 1 d . . .
N9 N 0.8891(7) 0.9313(8) 0.0943(3) 0.079(2) Uani 1 1 d . . .
N10 N 1.1722(8) 1.2137(8) 0.2205(6) 0.123(4) Uani 1 1 d . . .
N11 N 1.0904(8) 1.1366(8) 0.4041(4) 0.095(3) Uani 1 1 d . . .
N12 N 0.6813(7) 0.9839(8) 0.3473(3) 0.088(2) Uani 1 1 d . . .
O1 O 0.7700(4) 0.3890(4) 0.3602(2) 0.0584(13) Uani 1 1 d . . .
O2 O 0.6087(4) 0.2349(4) 0.24690(18) 0.0404(8) Uani 1 1 d . . .
O1W O 0.8605(17) 0.7878(14) -0.0450(7) 0.219(6) Uani 1 1 d . . .
O3 O 0.6374(4) 0.3011(3) 0.13373(18) 0.0404(8) Uani 1 1 d . . .
O2W O 0.7994(19) 0.554(2) 0.5797(12) 0.348(13) Uani 1 1 d . . .
O4 O 0.7880(5) 0.5342(4) 0.1389(2) 0.0535(11) Uani 1 1 d . . .
O5 O 0.6036(4) 0.4736(4) 0.2480(2) 0.0488(10) Uani 1 1 d . . .
O6 O 0.8546(4) 0.6194(4) 0.3170(2) 0.0435(9) Uani 1 1 d . . .
O7 O 1.0401(4) 0.5968(4) 0.2809(2) 0.0470(9) Uani 1 1 d . . .
O8 O 0.9715(4) 0.4343(4) 0.1708(2) 0.0589(12) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.427(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.373(10) . ?
C2 O1 1.376(7) . ?
C2 C7 1.413(8) . ?
C3 C4 1.384(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(8) . ?
C6 C8 1.434(10) . ?
C7 O2 1.330(7) . ?
C8 N1 1.282(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.306(16) . ?
C9 N1 1.485(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.459(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.480(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.272(9) . ?
C12 C13 1.432(11) . ?
C12 H12 0.9300 . ?
C13 C18 1.406(8) . ?
C13 C14 1.406(10) . ?
C14 C15 1.353(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(9) . ?
C16 H16 0.9300 . ?
C17 O4 1.375(7) . ?
C17 C18 1.393(9) . ?
C18 O3 1.341(7) . ?
C19 O4 1.426(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O5 1.431(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.375(9) . ?
C21 O5 1.390(8) . ?
C21 C26 1.405(9) . ?
C22 C23 1.396(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(9) . ?
C25 C27 1.413(11) . ?
C26 O6 1.347(7) . ?
C27 N3 1.295(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.21(2) . ?
C28 N3 1.490(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.60(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N4 1.492(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C31 N4 1.291(9) . ?
C31 C32 1.437(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.403(10) . ?
C32 C37 1.413(8) . ?
C33 C34 1.332(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(10) . ?
C35 H35 0.9300 . ?
C36 O8 1.392(7) . ?
C36 C37 1.398(9) . ?
C37 O7 1.321(7) . ?
C38 O8 1.438(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N5 1.150(7) . ?
C39 W1 2.148(5) . ?
C40 N6 1.145(8) . ?
C40 W1 2.161(6) . ?
C41 N7 1.149(7) . ?
C41 W1 2.147(6) . ?
C42 N8 1.145(8) . ?
C42 W1 2.158(7) . ?
C43 N9 1.147(9) . ?
C43 W1 2.168(7) . ?
C44 N10 1.142(9) . ?
C44 W1 2.146(7) . ?
C45 N11 1.123(9) . ?
C45 W1 2.156(6) . ?
C46 N12 1.142(9) . ?
C46 W1 2.164(7) . ?
Cu1 O2 1.966(4) . ?
Cu1 N1 1.973(5) . ?
Cu1 N2 1.977(5) . ?
Cu1 O3 2.005(4) . ?
Cu1 N7 2.307(5) 1_545 ?
Cu1 La1 3.6298(7) . ?
Cu2 O6 1.963(4) . ?
Cu2 N3 1.964(6) . ?
Cu2 O7 1.982(4) . ?
Cu2 N4 1.982(5) . ?
Cu2 N5 2.307(5) . ?
Cu2 La1 3.6307(8) . ?
La1 O6 2.458(4) . ?
La1 O3 2.473(3) . ?
La1 O7 2.477(4) . ?
La1 O2 2.496(4) . ?
La1 O4 2.594(4) . ?
La1 O1 2.594(4) . ?
La1 O5 2.599(4) . ?
La1 N8 2.604(6) 1_545 ?
La1 O8 2.633(4) . ?
N7 Cu1 2.307(5) 1_565 ?
N8 La1 2.604(6) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 124.4(6) . . ?
C3 C2 C7 121.9(6) . . ?
O1 C2 C7 113.7(5) . . ?
C2 C3 C4 120.2(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.0(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 C8 123.3(6) . . ?
C5 C6 C8 116.2(6) . . ?
O2 C7 C6 123.7(5) . . ?
O2 C7 C2 119.2(5) . . ?
C6 C7 C2 117.0(6) . . ?
N1 C8 C6 128.4(6) . . ?
N1 C8 H8 115.8 . . ?
C6 C8 H8 115.8 . . ?
C10 C9 N1 117.9(10) . . ?
C10 C9 H9A 107.8 . . ?
N1 C9 H9A 107.8 . . ?
C10 C9 H9B 107.8 . . ?
N1 C9 H9B 107.8 . . ?
H9A C9 H9B 107.2 . . ?
C9 C10 C11 127.6(13) . . ?
C9 C10 H10A 105.4 . . ?
C11 C10 H10A 105.4 . . ?
C9 C10 H10B 105.4 . . ?
C11 C10 H10B 105.4 . . ?
H10A C10 H10B 106.0 . . ?
C10 C11 N2 111.4(7) . . ?
C10 C11 H11A 109.4 . . ?
N2 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
N2 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N2 C12 C13 128.0(6) . . ?
N2 C12 H12 116.0 . . ?
C13 C12 H12 116.0 . . ?
C18 C13 C14 118.4(7) . . ?
C18 C13 C12 124.2(6) . . ?
C14 C13 C12 117.4(6) . . ?
C15 C14 C13 121.3(7) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 121.0(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 118.8(8) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O4 C17 C16 123.5(7) . . ?
O4 C17 C18 114.6(5) . . ?
C16 C17 C18 121.9(6) . . ?
O3 C18 C17 118.8(5) . . ?
O3 C18 C13 122.5(6) . . ?
C17 C18 C13 118.7(6) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O5 124.6(6) . . ?
C22 C21 C26 121.3(7) . . ?
O5 C21 C26 114.1(5) . . ?
C21 C22 C23 119.1(8) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.9(8) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.5(8) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.5(8) . . ?
C26 C25 C27 124.3(7) . . ?
C24 C25 C27 116.0(7) . . ?
O6 C26 C25 122.9(6) . . ?
O6 C26 C21 118.4(5) . . ?
C25 C26 C21 118.7(6) . . ?
N3 C27 C25 127.8(7) . . ?
N3 C27 H27 116.1 . . ?
C25 C27 H27 116.1 . . ?
C29 C28 N3 123.6(13) . . ?
C29 C28 H28A 106.4 . . ?
N3 C28 H28A 106.4 . . ?
C29 C28 H28B 106.4 . . ?
N3 C28 H28B 106.4 . . ?
H28A C28 H28B 106.5 . . ?
C28 C29 C30 118.9(18) . . ?
C28 C29 H29A 107.6 . . ?
C30 C29 H29A 107.6 . . ?
C28 C29 H29B 107.6 . . ?
C30 C29 H29B 107.6 . . ?
H29A C29 H29B 107.0 . . ?
N4 C30 C29 112.1(9) . . ?
N4 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
N4 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
H29C C29A H29D 107.2 . . ?
N4 C31 C32 127.6(6) . . ?
N4 C31 H31 116.2 . . ?
C32 C31 H31 116.2 . . ?
C33 C32 C37 119.8(7) . . ?
C33 C32 C31 117.1(6) . . ?
C37 C32 C31 122.8(6) . . ?
C34 C33 C32 121.2(7) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 120.8(8) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.4(8) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 O8 123.8(7) . . ?
C35 C36 C37 121.5(6) . . ?
O8 C36 C37 114.7(6) . . ?
O7 C37 C36 119.3(5) . . ?
O7 C37 C32 123.4(6) . . ?
C36 C37 C32 117.3(6) . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 W1 178.0(6) . . ?
N6 C40 W1 179.5(6) . . ?
N7 C41 W1 176.2(6) . . ?
N8 C42 W1 177.3(6) . . ?
N9 C43 W1 179.3(6) . . ?
N10 C44 W1 175.2(9) . . ?
N11 C45 W1 177.7(7) . . ?
N12 C46 W1 177.3(7) . . ?
O2 Cu1 N1 92.1(2) . . ?
O2 Cu1 N2 170.8(2) . . ?
N1 Cu1 N2 94.2(2) . . ?
O2 Cu1 O3 80.68(15) . . ?
N1 Cu1 O3 160.9(2) . . ?
N2 Cu1 O3 91.3(2) . . ?
O2 Cu1 N7 93.55(18) . 1_545 ?
N1 Cu1 N7 100.7(3) . 1_545 ?
N2 Cu1 N7 91.9(2) . 1_545 ?
O3 Cu1 N7 97.4(2) . 1_545 ?
O2 Cu1 La1 40.75(11) . . ?
N1 Cu1 La1 132.01(16) . . ?
N2 Cu1 La1 131.65(17) . . ?
O3 Cu1 La1 40.43(10) . . ?
N7 Cu1 La1 92.24(14) 1_545 . ?
O6 Cu2 N3 92.2(2) . . ?
O6 Cu2 O7 78.95(16) . . ?
N3 Cu2 O7 163.3(3) . . ?
O6 Cu2 N4 168.7(2) . . ?
N3 Cu2 N4 96.3(3) . . ?
O7 Cu2 N4 91.0(2) . . ?
O6 Cu2 N5 91.73(17) . . ?
N3 Cu2 N5 95.8(3) . . ?
O7 Cu2 N5 98.6(2) . . ?
N4 Cu2 N5 94.9(2) . . ?
O6 Cu2 La1 39.55(12) . . ?
N3 Cu2 La1 127.5(2) . . ?
O7 Cu2 La1 40.31(11) . . ?
N4 Cu2 La1 129.54(17) . . ?
N5 Cu2 La1 103.15(13) . . ?
O6 La1 O3 136.33(13) . . ?
O6 La1 O7 61.09(13) . . ?
O3 La1 O7 137.88(13) . . ?
O6 La1 O2 118.41(13) . . ?
O3 La1 O2 62.29(12) . . ?
O7 La1 O2 154.64(14) . . ?
O6 La1 O4 89.24(14) . . ?
O3 La1 O4 62.07(13) . . ?
O7 La1 O4 84.61(14) . . ?
O2 La1 O4 120.47(13) . . ?
O6 La1 O1 69.27(15) . . ?
O3 La1 O1 123.65(13) . . ?
O7 La1 O1 97.84(13) . . ?
O2 La1 O1 61.89(12) . . ?
O4 La1 O1 153.23(17) . . ?
O6 La1 O5 62.25(13) . . ?
O3 La1 O5 79.45(13) . . ?
O7 La1 O5 120.80(14) . . ?
O2 La1 O5 71.90(13) . . ?
O4 La1 O5 78.91(15) . . ?
O1 La1 O5 76.98(16) . . ?
O6 La1 N8 118.70(17) . 1_545 ?
O3 La1 N8 104.35(17) . 1_545 ?
O7 La1 N8 81.41(17) . 1_545 ?
O2 La1 N8 77.44(17) . 1_545 ?
O4 La1 N8 136.06(19) . 1_545 ?
O1 La1 N8 70.3(2) . 1_545 ?
O5 La1 N8 142.90(19) . 1_545 ?
O6 La1 O8 119.37(14) . . ?
O3 La1 O8 80.75(13) . . ?
O7 La1 O8 61.84(14) . . ?
O2 La1 O8 121.79(14) . . ?
O4 La1 O8 66.79(16) . . ?
O1 La1 O8 137.44(16) . . ?
O5 La1 O8 145.43(15) . . ?
N8 La1 O8 69.9(2) 1_545 . ?
O6 La1 Cu1 137.63(9) . . ?
O3 La1 Cu1 31.71(9) . . ?
O7 La1 Cu1 161.19(10) . . ?
O2 La1 Cu1 30.94(8) . . ?
O4 La1 Cu1 92.82(10) . . ?
O1 La1 Cu1 92.82(9) . . ?
O5 La1 Cu1 76.67(9) . . ?
N8 La1 Cu1 87.71(13) 1_545 . ?
O8 La1 Cu1 100.02(10) . . ?
O6 La1 Cu2 30.56(9) . . ?
O3 La1 Cu2 152.95(9) . . ?
O7 La1 Cu2 31.18(10) . . ?
O2 La1 Cu2 139.55(9) . . ?
O4 La1 Cu2 91.14(10) . . ?
O1 La1 Cu2 78.50(9) . . ?
O5 La1 Cu2 92.51(9) . . ?
N8 La1 Cu2 97.61(13) 1_545 . ?
O8 La1 Cu2 92.42(10) . . ?
Cu1 La1 Cu2 167.52(2) . . ?
C44 W1 C41 110.8(3) . . ?
C44 W1 C39 81.8(2) . . ?
C41 W1 C39 146.1(2) . . ?
C44 W1 C45 77.6(3) . . ?
C41 W1 C45 140.6(2) . . ?
C39 W1 C45 71.7(2) . . ?
C44 W1 C42 73.5(3) . . ?
C41 W1 C42 71.6(2) . . ?
C39 W1 C42 141.6(2) . . ?
C45 W1 C42 74.6(3) . . ?
C44 W1 C40 140.6(3) . . ?
C41 W1 C40 78.1(2) . . ?
C39 W1 C40 73.2(2) . . ?
C45 W1 C40 120.6(3) . . ?
C42 W1 C40 142.0(2) . . ?
C44 W1 C46 144.4(3) . . ?
C41 W1 C46 79.2(3) . . ?
C39 W1 C46 109.3(3) . . ?
C45 W1 C46 74.5(3) . . ?
C42 W1 C46 78.2(3) . . ?
C40 W1 C46 73.9(2) . . ?
C44 W1 C43 71.6(3) . . ?
C41 W1 C43 74.9(2) . . ?
C39 W1 C43 80.1(2) . . ?
C45 W1 C43 140.7(3) . . ?
C42 W1 C43 117.6(3) . . ?
C40 W1 C43 74.4(2) . . ?
C46 W1 C43 142.4(2) . . ?
C8 N1 C9 115.1(6) . . ?
C8 N1 Cu1 123.1(5) . . ?
C9 N1 Cu1 121.7(5) . . ?
C12 N2 C11 114.9(6) . . ?
C12 N2 Cu1 124.9(5) . . ?
C11 N2 Cu1 120.2(5) . . ?
C27 N3 C28 115.3(7) . . ?
C27 N3 Cu2 124.7(5) . . ?
C28 N3 Cu2 119.9(6) . . ?
C31 N4 C30 113.1(6) . . ?
C31 N4 Cu2 122.4(4) . . ?
C30 N4 Cu2 123.9(6) . . ?
C39 N5 Cu2 141.2(5) . . ?
C41 N7 Cu1 142.1(5) . 1_565 ?
C42 N8 La1 141.3(5) . 1_565 ?
C2 O1 C1 118.7(5) . . ?
C2 O1 La1 117.1(3) . . ?
C1 O1 La1 124.1(4) . . ?
C7 O2 Cu1 126.6(3) . . ?
C7 O2 La1 120.2(3) . . ?
Cu1 O2 La1 108.31(16) . . ?
C18 O3 Cu1 125.6(4) . . ?
C18 O3 La1 124.0(3) . . ?
Cu1 O3 La1 107.86(15) . . ?
C17 O4 C19 116.9(5) . . ?
C17 O4 La1 120.4(4) . . ?
C19 O4 La1 122.4(4) . . ?
C21 O5 C20 115.9(5) . . ?
C21 O5 La1 115.9(3) . . ?
C20 O5 La1 127.0(4) . . ?
C26 O6 Cu2 127.3(4) . . ?
C26 O6 La1 120.9(4) . . ?
Cu2 O6 La1 109.89(17) . . ?
C37 O7 Cu2 125.1(4) . . ?
C37 O7 La1 125.1(4) . . ?
Cu2 O7 La1 108.52(17) . . ?
C36 O8 C38 118.3(6) . . ?
C36 O8 La1 119.0(4) . . ?
C38 O8 La1 122.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        33.47
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.857
_refine_diff_density_min         -2.459
_refine_diff_density_rms         0.139
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cudymo
_audit_block_doi                 10.5517/ccsxrq4
_database_code_depnum_ccdc_archive 'CCDC 742627'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.200902408 2009
_audit_update_record             
;
2009-07-29 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H43 Cu2 Dy Mo N13 O9'
_chemical_formula_weight         1331.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3657(6)
_cell_length_b                   12.4420(6)
_cell_length_c                   21.2427(10)
_cell_angle_alpha                105.721(4)
_cell_angle_beta                 92.663(4)
_cell_angle_gamma                116.232(4)
_cell_volume                     2545.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    43565
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      31.79

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3462
_exptl_absorpt_correction_T_max  0.4561
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48157
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         33.58
_reflns_number_total             19565
_reflns_number_gt                11958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0535P)²+3.0799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19565
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5401(9) 0.4699(9) 0.9125(4) 0.080(2) Uani 1 1 d . . .
H1A H 0.4501 0.4030 0.9040 0.120 Uiso 1 1 calc R . .
H1B H 0.5413 0.5503 0.9292 0.120 Uiso 1 1 calc R . .
H1C H 0.5949 0.4621 0.9450 0.120 Uiso 1 1 calc R . .
C2 C 0.7221(6) 0.5523(6) 0.8549(3) 0.0461(12) Uani 1 1 d . . .
C3 C 0.8150(7) 0.6141(7) 0.9112(3) 0.0637(18) Uani 1 1 d . . .
H3 H 0.7941 0.5996 0.9509 0.076 Uiso 1 1 calc R . .
C4 C 0.9437(8) 0.7009(9) 0.9087(4) 0.085(3) Uani 1 1 d . . .
H4 H 1.0103 0.7433 0.9468 0.103 Uiso 1 1 calc R . .
C5 C 0.9725(7) 0.7238(8) 0.8498(4) 0.073(2) Uani 1 1 d . . .
H5 H 1.0579 0.7828 0.8485 0.087 Uiso 1 1 calc R . .
C6 C 0.8732(6) 0.6585(6) 0.7917(3) 0.0531(14) Uani 1 1 d . . .
C7 C 0.7457(6) 0.5696(5) 0.7936(3) 0.0411(11) Uani 1 1 d . . .
C8 C 0.9094(7) 0.6908(7) 0.7324(4) 0.0630(18) Uani 1 1 d . . .
H8 H 0.9959 0.7551 0.7377 0.076 Uiso 1 1 calc R . .
C9 C 0.9004(10) 0.7056(12) 0.6251(6) 0.123(5) Uani 1 1 d . . .
H9A H 0.9148 0.7921 0.6412 0.147 Uiso 1 1 calc R . .
H9B H 0.9878 0.7102 0.6254 0.147 Uiso 1 1 calc R . .
C10 C 0.8402(19) 0.658(2) 0.5651(8) 0.309(18) Uani 1 1 d . . .
H10A H 0.8968 0.6269 0.5430 0.371 Uiso 1 1 calc R . .
H10B H 0.8585 0.7336 0.5533 0.371 Uiso 1 1 calc R . .
C11 C 0.7177(9) 0.5739(9) 0.5269(4) 0.076(2) Uani 1 1 d . . .
H11A H 0.7281 0.5405 0.4818 0.091 Uiso 1 1 calc R . .
H11B H 0.6655 0.6176 0.5251 0.091 Uiso 1 1 calc R . .
C12 C 0.5752(8) 0.3606(8) 0.5089(3) 0.0631(19) Uani 1 1 d . . .
H12 H 0.5788 0.3581 0.4649 0.076 Uiso 1 1 calc R . .
C13 C 0.4914(7) 0.2416(7) 0.5185(3) 0.0557(16) Uani 1 1 d . . .
C14 C 0.4390(9) 0.1305(10) 0.4624(3) 0.076(2) Uani 1 1 d . . .
H14 H 0.4563 0.1373 0.4209 0.091 Uiso 1 1 calc R . .
C15 C 0.3647(10) 0.0150(10) 0.4677(4) 0.087(3) Uani 1 1 d . . .
H15 H 0.3318 -0.0564 0.4299 0.104 Uiso 1 1 calc R . .
C16 C 0.3364(8) 0.0014(8) 0.5295(3) 0.0684(19) Uani 1 1 d . . .
H16 H 0.2836 -0.0782 0.5330 0.082 Uiso 1 1 calc R . .
C17 C 0.3888(6) 0.1092(6) 0.5855(3) 0.0484(13) Uani 1 1 d . . .
C18 C 0.4649(6) 0.2301(6) 0.5813(3) 0.0458(12) Uani 1 1 d . . .
C19 C 0.2896(9) -0.0156(7) 0.6547(4) 0.071(2) Uani 1 1 d . . .
H19A H 0.2843 -0.0075 0.7006 0.107 Uiso 1 1 calc R . .
H19B H 0.3271 -0.0709 0.6380 0.107 Uiso 1 1 calc R . .
H19C H 0.2016 -0.0503 0.6292 0.107 Uiso 1 1 calc R . .
C20 C 0.7468(7) 0.2872(8) 0.6968(3) 0.0606(17) Uani 1 1 d . . .
H20A H 0.7145 0.3046 0.6602 0.091 Uiso 1 1 calc R . .
H20B H 0.7539 0.2109 0.6803 0.091 Uiso 1 1 calc R . .
H20C H 0.8331 0.3565 0.7196 0.091 Uiso 1 1 calc R . .
C21 C 0.6899(6) 0.2458(6) 0.7975(3) 0.0460(12) Uani 1 1 d . . .
C22 C 0.8114(8) 0.2520(8) 0.8163(4) 0.0664(19) Uani 1 1 d . . .
H22 H 0.8784 0.2774 0.7918 0.080 Uiso 1 1 calc R . .
C23 C 0.8331(8) 0.2199(10) 0.8722(4) 0.081(2) Uani 1 1 d . . .
H23 H 0.9143 0.2234 0.8852 0.097 Uiso 1 1 calc R . .
C24 C 0.7326(8) 0.1830(9) 0.9078(4) 0.077(2) Uani 1 1 d . . .
H24 H 0.7475 0.1612 0.9448 0.092 Uiso 1 1 calc R . .
C25 C 0.6078(7) 0.1769(6) 0.8904(3) 0.0539(15) Uani 1 1 d . . .
C26 C 0.5872(5) 0.2073(5) 0.8337(3) 0.0417(11) Uani 1 1 d . A .
C27 C 0.5165(8) 0.1486(8) 0.9338(4) 0.072(2) Uani 1 1 d . A .
H27 H 0.5443 0.1339 0.9711 0.087 Uiso 1 1 calc R . .
C28 C 0.3268(12) 0.1178(17) 0.9831(5) 0.143(6) Uani 0.50 1 d P A 1
H28A H 0.3761 0.0984 1.0128 0.172 Uiso 0.50 1 calc PR A 1
H28B H 0.3279 0.1962 1.0081 0.172 Uiso 0.50 1 calc PR A 1
C29 C 0.195(2) 0.0223(14) 0.9656(10) 0.059(4) Uani 0.50 1 d P A 1
H29A H 0.1659 0.0014 1.0049 0.071 Uiso 0.50 1 calc PR A 1
H29B H 0.1897 -0.0530 0.9337 0.071 Uiso 0.50 1 calc PR A 1
C30 C 0.1024(10) 0.0628(10) 0.9351(4) 0.082(3) Uani 0.50 1 d P A 1
H30A H 0.0104 -0.0017 0.9286 0.099 Uiso 0.50 1 calc PR A 1
H30B H 0.1123 0.1409 0.9662 0.099 Uiso 0.50 1 calc PR A 1
C28A C 0.3268(12) 0.1178(17) 0.9831(5) 0.143(6) Uani 0.50 1 d P A 2
H28C H 0.3184 0.0391 0.9872 0.172 Uiso 0.50 1 calc PR A 2
H28D H 0.3847 0.1845 1.0236 0.172 Uiso 0.50 1 calc PR A 2
C29A C 0.224(3) 0.112(5) 0.9829(13) 0.172(18) Uani 0.50 1 d P A 2
H29C H 0.2452 0.1995 1.0039 0.206 Uiso 0.50 1 calc PR A 2
H29D H 0.1919 0.0712 1.0161 0.206 Uiso 0.50 1 calc PR A 2
C30A C 0.1024(10) 0.0628(10) 0.9351(4) 0.082(3) Uani 0.50 1 d P A 2
H30C H 0.0510 0.1046 0.9532 0.099 Uiso 0.50 1 calc PR A 2
H30D H 0.0487 -0.0271 0.9278 0.099 Uiso 0.50 1 calc PR A 2
C31 C 0.0271(7) 0.0479(7) 0.8267(4) 0.0588(17) Uani 1 1 d . A .
H31 H -0.0553 0.0053 0.8379 0.071 Uiso 1 1 calc R . .
C32 C 0.0229(6) 0.0667(6) 0.7636(4) 0.0546(15) Uani 1 1 d . . .
C33 C -0.1043(7) 0.0147(8) 0.7247(5) 0.076(2) Uani 1 1 d . . .
H33 H -0.1797 -0.0361 0.7385 0.091 Uiso 1 1 calc R . .
C34 C -0.1176(8) 0.0386(9) 0.6664(5) 0.088(3) Uani 1 1 d . . .
H34 H -0.2022 0.0021 0.6404 0.106 Uiso 1 1 calc R . .
C35 C -0.0073(7) 0.1163(8) 0.6452(4) 0.071(2) Uani 1 1 d . . .
H35 H -0.0183 0.1316 0.6054 0.085 Uiso 1 1 calc R . .
C36 C 0.1189(6) 0.1707(6) 0.6833(3) 0.0510(14) Uani 1 1 d . A .
C37 C 0.1368(5) 0.1438(5) 0.7418(3) 0.0430(12) Uani 1 1 d . A .
C38 C 0.2197(8) 0.3086(9) 0.6202(4) 0.075(2) Uani 1 1 d . A .
H38A H 0.3061 0.3618 0.6129 0.112 Uiso 1 1 calc R . .
H38B H 0.1768 0.3588 0.6371 0.112 Uiso 1 1 calc R . .
H38C H 0.1662 0.2442 0.5788 0.112 Uiso 1 1 calc R . .
C39 C 0.3016(6) -0.1452(5) 0.7778(3) 0.0432(12) Uani 1 1 d . A .
C40 C 0.5085(7) -0.1133(7) 0.7228(3) 0.0540(14) Uani 1 1 d . . .
C41 C 0.4891(6) -0.3424(6) 0.6854(3) 0.0465(13) Uani 1 1 d . . .
C42 C 0.3880(6) -0.4335(6) 0.7731(3) 0.0454(12) Uani 1 1 d . . .
C43 C 0.2782(6) -0.3167(7) 0.6573(3) 0.0530(14) Uani 1 1 d . . .
C44 C 0.1838(6) -0.4033(7) 0.7481(4) 0.0582(17) Uani 1 1 d . . .
C45 C 0.3672(7) -0.2347(8) 0.8577(3) 0.0605(17) Uani 1 1 d . . .
C46 C 0.5876(7) -0.1857(7) 0.8136(3) 0.0550(15) Uani 1 1 d . . .
C51 C 0.1730(15) 0.4508(18) 0.9201(8) 0.139(6) Uani 1 1 d . . .
C52 C 0.1100(18) 0.5291(17) 0.9159(11) 0.212(10) Uani 1 1 d . . .
H52A H 0.0178 0.4756 0.8946 0.318 Uiso 1 1 calc R . .
H52B H 0.1551 0.5828 0.8905 0.318 Uiso 1 1 calc R . .
H52C H 0.1155 0.5803 0.9600 0.318 Uiso 1 1 calc R . .
Cu1 Cu 0.65633(7) 0.50093(7) 0.64952(3) 0.04393(16) Uani 1 1 d . . .
Cu2 Cu 0.30812(7) 0.13772(7) 0.84639(3) 0.04299(15) Uani 1 1 d . . .
Dy1 Dy 0.45719(2) 0.31181(2) 0.740296(12) 0.03387(6) Uani 1 1 d . . .
Mo1 Mo 0.38783(5) -0.27103(4) 0.75516(2) 0.03648(10) Uani 1 1 d . . .
N1 N 0.8396(6) 0.6436(6) 0.6747(3) 0.0611(14) Uani 1 1 d . . .
N2 N 0.6434(6) 0.4667(6) 0.5521(3) 0.0550(13) Uani 1 1 d . . .
N3 N 0.3995(7) 0.1406(7) 0.9280(3) 0.0732(18) Uani 1 1 d . . .
N4 N 0.1304(6) 0.0824(5) 0.8701(3) 0.0525(13) Uani 1 1 d . . .
N5 N 0.2560(6) -0.0778(5) 0.7908(3) 0.0554(13) Uani 1 1 d . . .
N6 N 0.5697(6) -0.0324(5) 0.7028(3) 0.0557(13) Uani 1 1 d . . .
N7 N 0.5409(6) -0.3849(6) 0.6502(3) 0.0608(15) Uani 1 1 d . . .
N8 N 0.3899(5) -0.5228(5) 0.7766(3) 0.0522(12) Uani 1 1 d . . .
N9 N 0.2216(7) -0.3400(8) 0.6057(3) 0.081(2) Uani 1 1 d . . .
N10 N 0.0734(6) -0.4793(7) 0.7423(5) 0.095(3) Uani 1 1 d . . .
N11 N 0.3558(8) -0.2102(9) 0.9120(3) 0.093(2) Uani 1 1 d . . .
N12 N 0.6906(7) -0.1425(8) 0.8445(4) 0.080(2) Uani 1 1 d . . .
N21 N 0.2179(14) 0.3905(17) 0.9281(7) 0.156(5) Uani 1 1 d . . .
O1 O 0.5909(4) 0.4614(4) 0.85204(19) 0.0493(9) Uani 1 1 d . . .
O2 O 0.6479(4) 0.5001(4) 0.74098(19) 0.0425(8) Uani 1 1 d . . .
O1W O 1.084(2) 0.648(3) 0.4496(15) 0.408(15) Uani 1 1 d . . .
O3 O 0.5071(4) 0.3288(4) 0.63655(18) 0.0441(9) Uani 1 1 d . . .
O4 O 0.3732(5) 0.1072(4) 0.6493(2) 0.0512(10) Uani 1 1 d . . .
O5 O 0.6550(4) 0.2717(4) 0.7425(2) 0.0471(9) Uani 1 1 d . . .
O6 O 0.4716(4) 0.2015(4) 0.81118(19) 0.0420(8) Uani 1 1 d . . .
O7 O 0.2602(4) 0.1930(4) 0.77512(19) 0.0418(8) Uani 1 1 d . . .
O8 O 0.2349(4) 0.2500(4) 0.6676(2) 0.0521(10) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.430(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.343(9) . ?
C2 C7 1.395(8) . ?
C2 O1 1.404(7) . ?
C3 C4 1.397(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(8) . ?
C6 C8 1.446(9) . ?
C7 O2 1.320(7) . ?
C8 N1 1.260(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.263(16) . ?
C9 N1 1.489(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.357(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.488(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.249(10) . ?
C12 C13 1.441(11) . ?
C12 H12 0.9300 . ?
C13 C18 1.412(8) . ?
C13 C14 1.414(11) . ?
C14 C15 1.346(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(9) . ?
C16 H16 0.9300 . ?
C17 O4 1.380(7) . ?
C17 C18 1.396(9) . ?
C18 O3 1.328(7) . ?
C19 O4 1.440(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O5 1.444(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O5 1.379(7) . ?
C21 C22 1.381(9) . ?
C21 C26 1.404(8) . ?
C22 C23 1.396(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.412(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(8) . ?
C25 C27 1.412(10) . ?
C26 O6 1.341(6) . ?
C27 N3 1.286(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.39(2) . ?
C28 N3 1.480(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.54(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N4 1.489(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C31 N4 1.286(9) . ?
C31 C32 1.423(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.402(10) . ?
C32 C37 1.418(8) . ?
C33 C34 1.367(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(9) . ?
C35 H35 0.9300 . ?
C36 O8 1.376(7) . ?
C36 C37 1.400(8) . ?
C37 O7 1.326(6) . ?
C38 O8 1.438(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N5 1.149(7) . ?
C39 Mo1 2.153(5) . ?
C40 N6 1.148(8) . ?
C40 Mo1 2.155(7) . ?
C41 N7 1.134(7) . ?
C41 Mo1 2.158(6) . ?
C42 N8 1.143(7) . ?
C42 Mo1 2.156(5) . ?
C43 N9 1.137(9) . ?
C43 Mo1 2.167(7) . ?
C44 N10 1.165(8) . ?
C44 Mo1 2.138(7) . ?
C45 N11 1.140(9) . ?
C45 Mo1 2.147(6) . ?
C46 N12 1.127(9) . ?
C46 Mo1 2.172(7) . ?
C51 N21 1.119(19) . ?
C51 C52 1.46(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
Cu1 O2 1.952(4) . ?
Cu1 N1 1.972(6) . ?
Cu1 N2 1.981(5) . ?
Cu1 O3 1.991(4) . ?
Cu1 N7 2.319(5) 1_565 ?
Cu2 O6 1.946(4) . ?
Cu2 N3 1.964(6) . ?
Cu2 N4 1.966(5) . ?
Cu2 O7 1.970(4) . ?
Cu2 N5 2.398(5) . ?
Cu2 Dy1 3.5209(7) . ?
Dy1 O6 2.340(3) . ?
Dy1 O3 2.342(3) . ?
Dy1 O7 2.359(4) . ?
Dy1 O2 2.382(4) . ?
Dy1 N8 2.449(5) 1_565 ?
Dy1 O4 2.478(4) . ?
Dy1 O1 2.486(4) . ?
Dy1 O5 2.510(4) . ?
Dy1 O8 2.576(4) . ?
N7 Cu1 2.319(5) 1_545 ?
N8 Dy1 2.449(5) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 124.1(6) . . ?
C3 C2 O1 122.6(6) . . ?
C7 C2 O1 113.3(5) . . ?
C2 C3 C4 118.4(7) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.8(6) . . ?
C7 C6 C8 123.1(6) . . ?
C5 C6 C8 117.1(6) . . ?
O2 C7 C6 124.0(5) . . ?
O2 C7 C2 118.7(5) . . ?
C6 C7 C2 117.3(6) . . ?
N1 C8 C6 128.8(6) . . ?
N1 C8 H8 115.6 . . ?
C6 C8 H8 115.6 . . ?
C10 C9 N1 119.8(10) . . ?
C10 C9 H9A 107.4 . . ?
N1 C9 H9A 107.4 . . ?
C10 C9 H9B 107.4 . . ?
N1 C9 H9B 107.4 . . ?
H9A C9 H9B 106.9 . . ?
C9 C10 C11 140.7(13) . . ?
C9 C10 H10A 101.9 . . ?
C11 C10 H10A 101.9 . . ?
C9 C10 H10B 101.9 . . ?
C11 C10 H10B 101.9 . . ?
H10A C10 H10B 104.7 . . ?
C10 C11 N2 113.0(8) . . ?
C10 C11 H11A 109.0 . . ?
N2 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
N2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 C13 128.3(6) . . ?
N2 C12 H12 115.8 . . ?
C13 C12 H12 115.8 . . ?
C18 C13 C14 118.7(7) . . ?
C18 C13 C12 123.3(6) . . ?
C14 C13 C12 117.9(6) . . ?
C15 C14 C13 121.6(7) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.7(8) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.7(8) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
O4 C17 C16 124.0(6) . . ?
O4 C17 C18 114.2(5) . . ?
C16 C17 C18 121.8(6) . . ?
O3 C18 C17 118.2(5) . . ?
O3 C18 C13 123.3(6) . . ?
C17 C18 C13 118.5(6) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C22 125.3(6) . . ?
O5 C21 C26 113.5(5) . . ?
C22 C21 C26 121.2(6) . . ?
C21 C22 C23 119.7(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.0(7) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 122.7(7) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C26 C25 C27 124.7(6) . . ?
C26 C25 C24 117.4(6) . . ?
C27 C25 C24 117.8(6) . . ?
O6 C26 C25 122.8(5) . . ?
O6 C26 C21 117.2(5) . . ?
C25 C26 C21 119.9(5) . . ?
N3 C27 C25 127.8(6) . . ?
N3 C27 H27 116.1 . . ?
C25 C27 H27 116.1 . . ?
C29 C28 N3 117.0(12) . . ?
C29 C28 H28A 108.0 . . ?
N3 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
N3 C28 H28B 108.0 . . ?
H28A C28 H28B 107.3 . . ?
C28 C29 C30 111.3(11) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N4 C30 C29 113.0(8) . . ?
N4 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
N4 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
H29C C29A H29D 104.9 . . ?
N4 C31 C32 128.2(6) . . ?
N4 C31 H31 115.9 . . ?
C32 C31 H31 115.9 . . ?
C33 C32 C37 119.3(7) . . ?
C33 C32 C31 116.4(6) . . ?
C37 C32 C31 124.0(6) . . ?
C34 C33 C32 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 121.3(7) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
O8 C36 C35 124.8(6) . . ?
O8 C36 C37 114.7(5) . . ?
C35 C36 C37 120.4(6) . . ?
O7 C37 C36 118.4(5) . . ?
O7 C37 C32 122.5(5) . . ?
C36 C37 C32 119.0(5) . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 Mo1 179.1(6) . . ?
N6 C40 Mo1 177.1(6) . . ?
N7 C41 Mo1 176.3(5) . . ?
N8 C42 Mo1 173.6(5) . . ?
N9 C43 Mo1 179.4(8) . . ?
N10 C44 Mo1 177.0(8) . . ?
N11 C45 Mo1 176.5(7) . . ?
N12 C46 Mo1 178.9(6) . . ?
N21 C51 C52 174.3(18) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O2 Cu1 N1 93.2(2) . . ?
O2 Cu1 N2 169.2(2) . . ?
N1 Cu1 N2 95.8(2) . . ?
O2 Cu1 O3 77.67(16) . . ?
N1 Cu1 O3 159.1(2) . . ?
N2 Cu1 O3 91.8(2) . . ?
O2 Cu1 N7 95.52(18) . 1_565 ?
N1 Cu1 N7 98.3(3) . 1_565 ?
N2 Cu1 N7 89.1(2) . 1_565 ?
O3 Cu1 N7 101.2(2) . 1_565 ?
O6 Cu2 N3 93.2(2) . . ?
O6 Cu2 N4 169.77(19) . . ?
N3 Cu2 N4 96.6(2) . . ?
O6 Cu2 O7 76.89(15) . . ?
N3 Cu2 O7 161.4(2) . . ?
N4 Cu2 O7 92.88(19) . . ?
O6 Cu2 N5 91.74(17) . . ?
N3 Cu2 N5 91.7(3) . . ?
N4 Cu2 N5 91.0(2) . . ?
O7 Cu2 N5 104.10(19) . . ?
O6 Cu2 Dy1 38.60(10) . . ?
N3 Cu2 Dy1 126.55(19) . . ?
N4 Cu2 Dy1 131.31(15) . . ?
O7 Cu2 Dy1 39.44(11) . . ?
N5 Cu2 Dy1 107.13(12) . . ?
O6 Dy1 O3 138.67(14) . . ?
O6 Dy1 O7 62.42(12) . . ?
O3 Dy1 O7 133.55(14) . . ?
O6 Dy1 O2 120.11(13) . . ?
O3 Dy1 O2 63.13(14) . . ?
O7 Dy1 O2 155.32(14) . . ?
O6 Dy1 N8 120.48(15) . 1_565 ?
O3 Dy1 N8 100.61(15) . 1_565 ?
O7 Dy1 N8 82.25(15) . 1_565 ?
O2 Dy1 N8 75.91(16) . 1_565 ?
O6 Dy1 O4 85.73(14) . . ?
O3 Dy1 O4 65.00(14) . . ?
O7 Dy1 O4 81.20(14) . . ?
O2 Dy1 O4 122.83(14) . . ?
N8 Dy1 O4 136.66(17) 1_565 . ?
O6 Dy1 O1 69.31(14) . . ?
O3 Dy1 O1 127.15(14) . . ?
O7 Dy1 O1 97.74(13) . . ?
O2 Dy1 O1 64.20(13) . . ?
N8 Dy1 O1 70.20(17) 1_565 . ?
O4 Dy1 O1 151.80(14) . . ?
O6 Dy1 O5 63.86(13) . . ?
O3 Dy1 O5 81.10(13) . . ?
O7 Dy1 O5 123.16(13) . . ?
O2 Dy1 O5 72.27(13) . . ?
N8 Dy1 O5 143.20(17) 1_565 . ?
O4 Dy1 O5 77.70(15) . . ?
O1 Dy1 O5 79.55(15) . . ?
O6 Dy1 O8 122.41(13) . . ?
O3 Dy1 O8 74.17(13) . . ?
O7 Dy1 O8 63.60(12) . . ?
O2 Dy1 O8 117.23(13) . . ?
N8 Dy1 O8 69.07(17) 1_565 . ?
O4 Dy1 O8 67.67(15) . . ?
O1 Dy1 O8 136.96(15) . . ?
O5 Dy1 O8 143.47(15) . . ?
O6 Dy1 Cu2 31.26(9) . . ?
O3 Dy1 Cu2 152.87(10) . . ?
O7 Dy1 Cu2 32.04(9) . . ?
O2 Dy1 Cu2 141.14(9) . . ?
N8 Dy1 Cu2 98.53(12) 1_565 . ?
O4 Dy1 Cu2 87.90(9) . . ?
O1 Dy1 Cu2 77.62(9) . . ?
O5 Dy1 Cu2 94.82(9) . . ?
O8 Dy1 Cu2 95.19(9) . . ?
C44 Mo1 C45 77.5(3) . . ?
C44 Mo1 C39 79.5(2) . . ?
C45 Mo1 C39 71.5(2) . . ?
C44 Mo1 C40 141.2(2) . . ?
C45 Mo1 C40 118.7(3) . . ?
C39 Mo1 C40 74.1(2) . . ?
C44 Mo1 C42 73.3(2) . . ?
C45 Mo1 C42 79.4(3) . . ?
C39 Mo1 C42 143.7(2) . . ?
C40 Mo1 C42 140.9(2) . . ?
C44 Mo1 C41 114.4(3) . . ?
C45 Mo1 C41 141.9(2) . . ?
C39 Mo1 C41 144.0(2) . . ?
C40 Mo1 C41 75.7(2) . . ?
C42 Mo1 C41 70.9(2) . . ?
C44 Mo1 C43 71.6(3) . . ?
C45 Mo1 C43 140.9(2) . . ?
C39 Mo1 C43 79.7(2) . . ?
C40 Mo1 C43 76.1(3) . . ?
C42 Mo1 C43 112.9(3) . . ?
C41 Mo1 C43 74.5(2) . . ?
C44 Mo1 C46 143.1(2) . . ?
C45 Mo1 C46 73.7(3) . . ?
C39 Mo1 C46 111.8(3) . . ?
C40 Mo1 C46 74.3(2) . . ?
C42 Mo1 C46 79.1(2) . . ?
C41 Mo1 C46 77.7(3) . . ?
C43 Mo1 C46 143.4(2) . . ?
C8 N1 C9 116.3(7) . . ?
C8 N1 Cu1 123.5(4) . . ?
C9 N1 Cu1 120.1(6) . . ?
C12 N2 C11 116.1(6) . . ?
C12 N2 Cu1 124.9(5) . . ?
C11 N2 Cu1 119.0(5) . . ?
C27 N3 C28 117.2(7) . . ?
C27 N3 Cu2 122.9(5) . . ?
C28 N3 Cu2 119.5(6) . . ?
C31 N4 C30 115.4(6) . . ?
C31 N4 Cu2 120.7(4) . . ?
C30 N4 Cu2 123.6(5) . . ?
C39 N5 Cu2 143.5(5) . . ?
C41 N7 Cu1 138.4(5) . 1_545 ?
C42 N8 Dy1 151.0(5) . 1_545 ?
C2 O1 C1 117.5(5) . . ?
C2 O1 Dy1 117.3(3) . . ?
C1 O1 Dy1 124.8(4) . . ?
C7 O2 Cu1 126.9(3) . . ?
C7 O2 Dy1 121.6(3) . . ?
Cu1 O2 Dy1 109.13(17) . . ?
C18 O3 Cu1 125.1(3) . . ?
C18 O3 Dy1 123.7(3) . . ?
Cu1 O3 Dy1 109.30(17) . . ?
C17 O4 C19 115.5(5) . . ?
C17 O4 Dy1 118.5(4) . . ?
C19 O4 Dy1 125.2(4) . . ?
C21 O5 C20 115.3(4) . . ?
C21 O5 Dy1 116.7(3) . . ?
C20 O5 Dy1 127.6(3) . . ?
C26 O6 Cu2 126.1(3) . . ?
C26 O6 Dy1 122.3(3) . . ?
Cu2 O6 Dy1 110.14(16) . . ?
C37 O7 Cu2 123.9(3) . . ?
C37 O7 Dy1 125.4(3) . . ?
Cu2 O7 Dy1 108.53(16) . . ?
C36 O8 C38 116.2(5) . . ?
C36 O8 Dy1 117.3(3) . . ?
C38 O8 Dy1 125.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        33.58
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.352
_refine_diff_density_min         -2.594
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CRYSTALS_cif_CCDC1
_audit_block_doi                 10.5517/ccsxrs6
_database_code_depnum_ccdc_archive 'CCDC 742629'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.200902408 2009
_audit_update_record             
;
2009-07-29 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_audit_creation_date             07-12-06
_audit_creation_method           CRYSTALS_ver_12.84

_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   12.4449(4)
_cell_length_b                   13.8659(6)
_cell_length_c                   18.1553(8)
_cell_angle_alpha                100.333(3)
_cell_angle_beta                 97.008(2)
_cell_angle_gamma                95.089(2)
_cell_volume                     3039.4(2)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 '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

_chemical_formula_sum            'C56 H55 Cu2 Dy1 N17 O8 W1'
_chemical_formula_moiety         'C46 H40 Cu2 Dy N12 O8 W, 5(C2 H3 N) '
_chemical_compound_source        ?
_chemical_formula_weight         1567.60


_cell_measurement_reflns_used    5623
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25
_cell_measurement_temperature    180

_exptl_crystal_description       planar
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.15

_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    3.858

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# 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    'SIR92 (Altomare et al., 1994)'
_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      180
_diffrn_reflns_number            54991
_reflns_number_total             11861
_diffrn_reflns_av_R_equivalents  0.045
# Number of reflections with Friedels Law is 11861
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 14732


_diffrn_reflns_theta_min         1.152
_diffrn_reflns_theta_max         28.038
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        25.514
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              23


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

_refine_diff_density_min         -1.27
_refine_diff_density_max         2.46


_refine_ls_number_reflns         9120
_refine_ls_number_restraints     0
_refine_ls_number_parameters     738

#_refine_ls_R_factor_ref 0.0313
_refine_ls_wR_factor_ref         0.0354
_refine_ls_goodness_of_fit_ref   1.1109

#_reflns_number_all 14577
_refine_ls_R_factor_all          0.0644
_refine_ls_wR_factor_all         0.0511

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                9120
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_gt          0.0354

_refine_ls_shift/su_max          0.001191

# 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 .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # 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:
1.49 -0.503 1.01
;

# 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
W1 W 1.668566(15) 0.322329(15) 0.750852(11) 0.0164 1.0000 Uani . . . . . .
Dy1 Dy 1.219997(18) 0.299268(17) 0.701262(13) 0.0176 1.0000 Uani . . . . . .
Cu1 Cu 1.09062(5) 0.29574(5) 0.86461(4) 0.0263 1.0000 Uani . . . . . .
Cu2 Cu 1.33987(5) 0.28528(5) 0.53287(3) 0.0196 1.0000 Uani . . . . . .
C1 C 1.4977(4) 0.3040(4) 0.7624(3) 0.0230 1.0000 Uani . . . . . .
C2 C 1.5734(4) 0.3389(4) 0.6468(3) 0.0250 1.0000 Uani . . . . . .
C3 C 1.6469(4) 0.4365(4) 0.8437(3) 0.0250 1.0000 Uani . . . . . .
C4 C 1.6667(5) 0.2415(4) 0.8410(4) 0.0325 1.0000 Uani . . . . . .
C5 C 1.8300(4) 0.3469(4) 0.8147(3) 0.0234 1.0000 Uani . . . . . .
C6 C 1.7745(4) 0.2858(4) 0.6655(3) 0.0247 1.0000 Uani . . . . . .
C7 C 1.7306(4) 0.4635(4) 0.7281(3) 0.0244 1.0000 Uani . . . . . .
C8 C 1.6165(5) 0.1704(4) 0.6959(3) 0.0280 1.0000 Uani . . . . . .
C9 C 1.4004(5) 0.5213(5) 0.7130(4) 0.0393 1.0000 Uani . . . . . .
C10 C 1.2924(4) 0.5290(4) 0.8143(3) 0.0306 1.0000 Uani . . . . . .
C11 C 1.3248(6) 0.6268(5) 0.8397(4) 0.0434 1.0000 Uani . . . . . .
C12 C 1.3025(7) 0.6728(5) 0.9108(5) 0.0585 1.0000 Uani . . . . . .
C13 C 1.2487(6) 0.6188(6) 0.9530(4) 0.0508 1.0000 Uani . . . . . .
C14 C 1.2125(5) 0.5191(4) 0.9274(3) 0.0326 1.0000 Uani . . . . . .
C15 C 1.2329(4) 0.4724(4) 0.8554(3) 0.0257 1.0000 Uani . . . . . .
C16 C 1.1620(5) 0.4669(5) 0.9788(3) 0.0352 1.0000 Uani . . . . . .
C17 C 1.0831(7) 0.3436(7) 1.0337(4) 0.0530 1.0000 Uani . . . . . .
C20 C 0.9588(5) 0.1087(5) 0.8409(4) 0.0396 1.0000 Uani . . . . . .
C21 C 0.9481(5) 0.0959(4) 0.7591(3) 0.0321 1.0000 Uani . . . . . .
C22 C 1.0092(4) 0.1563(4) 0.7224(3) 0.0246 1.0000 Uani . . . . . .
C23 C 0.8785(5) 0.0150(5) 0.7162(4) 0.0403 1.0000 Uani . . . . . .
C24 C 0.8706(5) -0.0057(5) 0.6389(4) 0.0424 1.0000 Uani . . . . . .
C25 C 0.9323(5) 0.0543(4) 0.6023(4) 0.0325 1.0000 Uani . . . . . .
C26 C 1.0007(4) 0.1335(4) 0.6442(3) 0.0210 1.0000 Uani . . . . . .
C27 C 1.0450(5) 0.1935(5) 0.5346(3) 0.0316 1.0000 Uani . . . . . .
C28 C 1.2383(6) 0.0871(6) 0.7828(4) 0.0467 1.0000 Uani . . . . . .
C29 C 1.2609(4) 0.0591(4) 0.6513(3) 0.0254 1.0000 Uani . . . . . .
C30 C 1.2458(5) -0.0425(5) 0.6429(4) 0.0387 1.0000 Uani . . . . . .
C31 C 1.2698(6) -0.1006(5) 0.5777(5) 0.0461 1.0000 Uani . . . . . .
C32 C 1.3119(5) -0.0564(5) 0.5242(4) 0.0389 1.0000 Uani . . . . . .
C33 C 1.3267(4) 0.0465(4) 0.5315(3) 0.0263 1.0000 Uani . . . . . .
C34 C 1.2975(4) 0.1059(4) 0.5957(3) 0.0217 1.0000 Uani . . . . . .
C35 C 1.3785(5) 0.0853(4) 0.4745(3) 0.0315 1.0000 Uani . . . . . .
C36 C 1.4609(8) 0.1959(6) 0.4094(5) 0.0610 1.0000 Uani . . . . . .
C37 C 1.4262(7) 0.2716(7) 0.3683(4) 0.0557 1.0000 Uani . . . . . .
C38 C 1.4384(5) 0.3746(5) 0.4145(4) 0.0366 1.0000 Uani . . . . . .
C39 C 1.3098(5) 0.4608(5) 0.4702(3) 0.0323 1.0000 Uani . . . . . .
C40 C 1.2291(5) 0.4921(4) 0.5198(3) 0.0290 1.0000 Uani . . . . . .
C41 C 1.2022(4) 0.4429(4) 0.5765(3) 0.0225 1.0000 Uani . . . . . .
C42 C 1.1792(6) 0.5759(5) 0.5080(4) 0.0446 1.0000 Uani . . . . . .
C43 C 1.1011(6) 0.6083(5) 0.5515(4) 0.0485 1.0000 Uani . . . . . .
C44 C 1.0707(6) 0.5576(5) 0.6055(4) 0.0409 1.0000 Uani . . . . . .
C45 C 1.1204(4) 0.4769(4) 0.6186(3) 0.0283 1.0000 Uani . . . . . .
C46 C 1.0117(5) 0.4510(5) 0.7146(4) 0.0365 1.0000 Uani . . . . . .
C47 C 0.7048(12) 0.0406(9) 0.0158(7) 0.1025 1.0000 Uani . . . . . .
C48 C 0.8036(11) 0.0546(8) 0.0717(7) 0.0797 1.0000 Uani . . . . . .
C49 C 0.4755(8) -0.0028(8) 0.1827(7) 0.0847 1.0000 Uani . . . . . .
C50 C 0.5353(7) 0.0930(6) 0.2022(5) 0.0592 1.0000 Uani . . . . . .
C51 C 0.0376(10) 0.2484(9) 0.2481(6) 0.0910 1.0000 Uani . . . . . .
C52 C 0.0856(8) 0.2512(6) 0.3246(5) 0.0588 1.0000 Uani . . . . . .
C53 C 1.3494(8) 1.2872(6) 0.1644(5) 0.0637 1.0000 Uani . . . . . .
C54 C 1.2814(7) 1.1932(7) 0.1555(5) 0.0558 1.0000 Uani . . . . . .
C55 C 0.5485(6) 0.6423(6) 0.0389(4) 0.0491 1.0000 Uani . . . . . .
N1 N 1.4046(4) 0.2962(4) 0.7638(3) 0.0272 1.0000 Uani . . . . . .
N2 N 1.5198(4) 0.3467(4) 0.5934(3) 0.0312 1.0000 Uani . . . . . .
N3 N 1.6336(4) 0.4983(4) 0.8921(3) 0.0370 1.0000 Uani . . . . . .
N4 N 1.6701(5) 0.2002(4) 0.8912(3) 0.0460 1.0000 Uani . . . . . .
N5 N 1.9159(4) 0.3605(4) 0.8481(3) 0.0370 1.0000 Uani . . . . . .
N6 N 1.8266(4) 0.2683(4) 0.6189(3) 0.0331 1.0000 Uani . . . . . .
N7 N 1.7625(4) 0.5385(4) 0.7162(3) 0.0354 1.0000 Uani . . . . . .
N8 N 1.5858(5) 0.0915(4) 0.6673(3) 0.0487 1.0000 Uani . . . . . .
N9 N 1.1193(4) 0.3774(4) 0.9667(3) 0.0357 1.0000 Uani . . . . . .
N10 N 1.0157(5) 0.1778(4) 0.8902(3) 0.0424 1.0000 Uani . . . . . .
N11 N 1.3932(4) 0.1750(4) 0.4678(3) 0.0312 1.0000 Uani . . . . . .
N12 N 1.3590(3) 0.3836(4) 0.4681(2) 0.0249 1.0000 Uani . . . . . .
N13 N 0.8778(10) 0.0637(9) 0.1127(7) 0.1096 1.0000 Uani . . . . . .
N14 N 0.5844(9) 0.1680(7) 0.2193(8) 0.1080 1.0000 Uani . . . . . .
N15 N 0.1252(7) 0.2563(5) 0.3855(5) 0.0664 1.0000 Uani . . . . . .
N16 N 1.2298(9) 1.1208(8) 0.1474(7) 0.0977 1.0000 Uani . . . . . .
O1 O 1.3144(3) 0.4757(3) 0.7459(2) 0.0297 1.0000 Uani . . . . . .
O2 O 1.1992(3) 0.3784(3) 0.8254(2) 0.0235 1.0000 Uani . . . . . .
O3 O 1.0784(3) 0.2361(3) 0.7589(2) 0.0238 1.0000 Uani . . . . . .
O4 O 1.0669(3) 0.1978(3) 0.6145(2) 0.0230 1.0000 Uani . . . . . .
O5 O 1.2404(3) 0.1247(3) 0.7144(2) 0.0264 1.0000 Uani . . . . . .
O6 O 1.3031(3) 0.2038(2) 0.60551(19) 0.0189 1.0000 Uani . . . . . .
O7 O 1.2486(3) 0.3656(3) 0.5951(2) 0.0229 1.0000 Uani . . . . . .
O8 O 1.0968(3) 0.4212(3) 0.6715(2) 0.0276 1.0000 Uani . . . . . .
C180 C 0.9875(5) 0.2646(5) 1.0159(5) 0.0824 0.5000 Uani . . . . . .
C18 C 1.0193(5) 0.2483(5) 1.0205(5) 0.0824 0.5000 Uani . . . . . .
C190 C 1.0052(5) 0.1665(5) 0.9695(5) 0.0692 0.5000 Uani . . . . . .
C19 C 1.0260(5) 0.1686(5) 0.9724(5) 0.0692 0.5000 Uani . . . . . .
C560 C 0.5980(4) 0.7358(4) 0.0343(4) 0.0528 0.5000 Uani . . . . . .
C56 C 0.6207(4) 0.7248(4) 0.0396(4) 0.0528 0.5000 Uani . . . . . .
N170 N 0.6273(6) 0.8172(6) 0.0276(6) 0.0708 0.5000 Uani . . . . . .
N17 N 0.6885(6) 0.7865(6) 0.0389(6) 0.0708 0.5000 Uani . . . . . .
H91 H 1.4161 0.4749 0.6706 0.0581 1.0000 Uiso R . . . . .
H92 H 1.4645 0.5393 0.7502 0.0580 1.0000 Uiso R . . . . .
H93 H 1.3779 0.5793 0.6961 0.0580 1.0000 Uiso R . . . . .
H111 H 1.3612 0.6634 0.8100 0.0510 1.0000 Uiso R . . . . .
H121 H 1.3242 0.7397 0.9281 0.0641 1.0000 Uiso R . . . . .
H131 H 1.2353 0.6490 1.0005 0.0560 1.0000 Uiso R . . . . .
H161 H 1.1216 0.5056 1.0133 0.0394 1.0000 Uiso R . . . . .
H201 H 0.9197 0.0603 0.8593 0.0500 1.0000 Uiso R . . . . .
H231 H 0.8375 -0.0258 0.7409 0.0471 1.0000 Uiso R . . . . .
H241 H 0.8243 -0.0599 0.6111 0.0490 1.0000 Uiso R . . . . .
H251 H 0.9274 0.0411 0.5498 0.0390 1.0000 Uiso R . . . . .
H271 H 1.0854 0.2489 0.5218 0.0448 1.0000 Uiso R . . . . .
H272 H 1.0667 0.1332 0.5087 0.0450 1.0000 Uiso R . . . . .
H273 H 0.9685 0.1952 0.5203 0.0452 1.0000 Uiso R . . . . .
H281 H 1.2446 0.1417 0.8243 0.0782 1.0000 Uiso R . . . . .
H282 H 1.2973 0.0485 0.7899 0.0780 1.0000 Uiso R . . . . .
H283 H 1.1702 0.0472 0.7803 0.0779 1.0000 Uiso R . . . . .
H301 H 1.2204 -0.0714 0.6810 0.0462 1.0000 Uiso R . . . . .
H311 H 1.2572 -0.1687 0.5709 0.0530 1.0000 Uiso R . . . . .
H321 H 1.3313 -0.0959 0.4815 0.0431 1.0000 Uiso R . . . . .
H351 H 1.4031 0.0394 0.4382 0.0351 1.0000 Uiso R . . . . .
H361 H 1.5341 0.2195 0.4346 0.0793 1.0000 Uiso R . . . . .
H362 H 1.4605 0.1348 0.3736 0.0790 1.0000 Uiso R . . . . .
H371 H 1.4698 0.2720 0.3274 0.0701 1.0000 Uiso R . . . . .
H372 H 1.3494 0.2527 0.3478 0.0701 1.0000 Uiso R . . . . .
H381 H 1.5112 0.3895 0.4422 0.0471 1.0000 Uiso R . . . . .
H382 H 1.4254 0.4211 0.3810 0.0471 1.0000 Uiso R . . . . .
H391 H 1.3269 0.5022 0.4369 0.0382 1.0000 Uiso R . . . . .
H421 H 1.1988 0.6096 0.4701 0.0531 1.0000 Uiso R . . . . .
H431 H 1.0694 0.6649 0.5437 0.0599 1.0000 Uiso R . . . . .
H441 H 1.0160 0.5780 0.6335 0.0513 1.0000 Uiso R . . . . .
H461 H 0.9947 0.4020 0.7441 0.0591 1.0000 Uiso R . . . . .
H462 H 1.0361 0.5138 0.7476 0.0588 1.0000 Uiso R . . . . .
H463 H 0.9480 0.4574 0.6812 0.0590 1.0000 Uiso R . . . . .
H471 H 0.6551 0.0876 0.0317 0.1422 1.0000 Uiso R . . . . .
H472 H 0.7246 0.0502 -0.0323 0.1422 1.0000 Uiso R . . . . .
H473 H 0.6686 -0.0255 0.0106 0.1421 1.0000 Uiso R . . . . .
H491 H 0.4261 -0.0087 0.1366 0.1252 1.0000 Uiso R . . . . .
H492 H 0.5241 -0.0529 0.1756 0.1251 1.0000 Uiso R . . . . .
H493 H 0.4347 -0.0124 0.2230 0.1251 1.0000 Uiso R . . . . .
H511 H 0.0383 0.1834 0.2185 0.1300 1.0000 Uiso R . . . . .
H512 H -0.0368 0.2631 0.2482 0.1301 1.0000 Uiso R . . . . .
H513 H 0.0784 0.2970 0.2271 0.1302 1.0000 Uiso R . . . . .
H531 H 1.3336 1.3318 0.2077 0.0911 1.0000 Uiso R . . . . .
H532 H 1.4249 1.2764 0.1710 0.0912 1.0000 Uiso R . . . . .
H533 H 1.3333 1.3146 0.1198 0.0911 1.0000 Uiso R . . . . .
H551 H 0.4773 0.6617 0.0475 0.0597 0.5000 Uiso . . . . . .
H552 H 0.5741 0.6077 0.0778 0.0597 0.5000 Uiso . . . . . .
H553 H 0.5399 0.5976 -0.0095 0.0597 0.5000 Uiso . . . . . .
H554 H 0.6016 0.6023 0.0557 0.0597 0.5000 Uiso . . . . . .
H555 H 0.4955 0.6491 0.0739 0.0597 0.5000 Uiso . . . . . .
H556 H 0.5102 0.6088 -0.0102 0.0597 0.5000 Uiso . . . . . .
H171 H 1.1432 0.3186 1.0597 0.0630 0.5000 Uiso R . . . . .
H172 H 1.0629 0.3997 1.0661 0.0630 0.5000 Uiso R . . . . .
H173 H 1.1472 0.3414 1.0684 0.0630 0.5000 Uiso R . . . . .
H174 H 1.0401 0.3918 1.0564 0.0630 0.5000 Uiso R . . . . .
H181 H 1.0291 0.2288 1.0692 0.1018 0.5000 Uiso . . . . . .
H182 H 0.9462 0.2630 1.0097 0.1018 0.5000 Uiso . . . . . .
H1801 H 0.9677 0.2528 1.0635 0.1018 0.5000 Uiso . . . . . .
H1802 H 0.9292 0.2903 0.9893 0.1018 0.5000 Uiso . . . . . .
H191 H 1.0954 0.1462 0.9854 0.0831 0.5000 Uiso . . . . . .
H192 H 0.9688 0.1201 0.9775 0.0831 0.5000 Uiso . . . . . .
H1901 H 1.0705 0.1444 0.9915 0.0831 0.5000 Uiso . . . . . .
H1902 H 0.9441 0.1190 0.9692 0.0831 0.5000 Uiso . . . . . .

_refine_ls_extinction_method     None

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
W1 . C1 . 2.159(5) yes
W1 . C2 . 2.163(5) yes
W1 . C3 . 2.157(5) yes
W1 . C4 . 2.144(7) yes
W1 . C5 . 2.159(5) yes
W1 . C6 . 2.176(5) yes
W1 . C7 . 2.168(6) yes
W1 . C8 . 2.168(6) yes
Dy1 . N1 . 2.443(4) yes
Dy1 . O1 . 2.563(4) yes
Dy1 . O2 . 2.377(3) yes
Dy1 . O3 . 2.340(3) yes
Dy1 . O4 . 2.467(3) yes
Dy1 . O5 . 2.506(4) yes
Dy1 . O6 . 2.387(3) yes
Dy1 . O7 . 2.331(4) yes
Dy1 . O8 . 2.467(4) yes
Cu1 . N5 1_455 2.430(5) yes
Cu1 . N9 . 1.965(5) yes
Cu1 . N10 . 1.966(6) yes
Cu1 . O2 . 1.976(4) yes
Cu1 . O3 . 1.930(4) yes
Cu2 . N2 . 2.381(4) yes
Cu2 . N11 . 1.974(5) yes
Cu2 . N12 . 1.971(5) yes
Cu2 . O6 . 1.953(4) yes
Cu2 . O7 . 1.973(3) yes
C1 . N1 . 1.158(6) yes
C2 . N2 . 1.136(7) yes
C3 . N3 . 1.150(7) yes
C4 . N4 . 1.160(8) yes
C5 . N5 . 1.146(7) yes
C6 . N6 . 1.133(7) yes
C7 . N7 . 1.147(7) yes
C8 . N8 . 1.134(8) yes
C9 . O1 . 1.440(7) yes
C9 . H91 . 0.961 no
C9 . H92 . 0.963 no
C9 . H93 . 0.963 no
C10 . C11 . 1.359(8) yes
C10 . C15 . 1.400(8) yes
C10 . O1 . 1.398(7) yes
C11 . C12 . 1.405(10) yes
C11 . H111 . 0.933 no
C12 . C13 . 1.355(12) yes
C12 . H121 . 0.929 no
C13 . C14 . 1.392(9) yes
C13 . H131 . 0.931 no
C14 . C15 . 1.413(7) yes
C14 . C16 . 1.447(9) yes
C15 . O2 . 1.328(6) yes
C16 . N9 . 1.275(9) yes
C16 . H161 . 0.969 no
C17 . N9 . 1.484(8) yes
C17 . C180 . 1.506(12) yes
C17 . C18 . 1.444(12) yes
C17 . H171 . 0.960 no
C17 . H172 . 0.960 no
C17 . H173 . 0.960 no
C17 . H174 . 0.960 no
C20 . C21 . 1.452(9) yes
C20 . N10 . 1.279(9) yes
C20 . H201 . 0.928 no
C21 . C22 . 1.391(8) yes
C21 . C23 . 1.402(9) yes
C22 . C26 . 1.386(7) yes
C22 . O3 . 1.355(6) yes
C23 . C24 . 1.370(10) yes
C23 . H231 . 0.938 no
C24 . C25 . 1.390(9) yes
C24 . H241 . 0.932 no
C25 . C26 . 1.373(7) yes
C25 . H251 . 0.932 no
C26 . O4 . 1.384(6) yes
C27 . O4 . 1.432(6) yes
C27 . H271 . 0.960 no
C27 . H272 . 0.961 no
C27 . H273 . 0.960 no
C28 . O5 . 1.433(7) yes
C28 . H281 . 0.957 no
C28 . H282 . 0.957 no
C28 . H283 . 0.961 no
C29 . C30 . 1.383(8) yes
C29 . C34 . 1.394(8) yes
C29 . O5 . 1.394(6) yes
C30 . C31 . 1.388(10) yes
C30 . H301 . 0.932 no
C31 . C32 . 1.369(10) yes
C31 . H311 . 0.928 no
C32 . C33 . 1.402(8) yes
C32 . H321 . 0.936 no
C33 . C34 . 1.408(7) yes
C33 . C35 . 1.440(8) yes
C34 . O6 . 1.331(6) yes
C35 . N11 . 1.272(8) yes
C35 . H351 . 0.931 no
C36 . C37 . 1.459(12) yes
C36 . N11 . 1.484(8) yes
C36 . H361 . 0.969 no
C36 . H362 . 0.970 no
C37 . C38 . 1.506(11) yes
C37 . H371 . 0.972 no
C37 . H372 . 0.977 no
C38 . N12 . 1.466(7) yes
C38 . H381 . 0.967 no
C38 . H382 . 0.973 no
C39 . C40 . 1.471(8) yes
C39 . N12 . 1.277(8) yes
C39 . H391 . 0.935 no
C40 . C41 . 1.390(8) yes
C40 . C42 . 1.403(8) yes
C41 . C45 . 1.410(7) yes
C41 . O7 . 1.337(6) yes
C42 . C43 . 1.382(10) yes
C42 . H421 . 0.941 no
C43 . C44 . 1.374(10) yes
C43 . H431 . 0.934 no
C44 . C45 . 1.369(8) yes
C44 . H441 . 0.933 no
C45 . O8 . 1.379(7) yes
C46 . O8 . 1.439(6) yes
C46 . H461 . 0.963 no
C46 . H462 . 0.964 no
C46 . H463 . 0.959 no
C47 . C48 . 1.470(17) yes
C47 . H471 . 0.969 no
C47 . H472 . 0.964 no
C47 . H473 . 0.968 no
C48 . N13 . 1.096(14) yes
C49 . C50 . 1.426(13) yes
C49 . H491 . 0.962 no
C49 . H492 . 0.962 no
C49 . H493 . 0.962 no
C50 . N14 . 1.130(12) yes
C51 . C52 . 1.435(14) yes
C51 . H511 . 0.964 no
C51 . H512 . 0.966 no
C51 . H513 . 0.968 no
C52 . N15 . 1.142(11) yes
C53 . C54 . 1.462(12) yes
C53 . H531 . 0.961 no
C53 . H532 . 0.961 no
C53 . H533 . 0.963 no
C54 . N16 . 1.118(12) yes
C55 . C560 . 1.406(9) yes
C55 . C56 . 1.387(9) yes
C55 . H551 . 0.971 no
C55 . H552 . 0.962 no
C55 . H553 . 0.969 no
C55 . H554 . 0.956 no
C55 . H555 . 0.970 no
C55 . H556 . 0.973 no
N10 . C190 . 1.497(8) yes
N10 . C19 . 1.512(8) yes
C180 . C190 . 1.514(10) yes
C180 . H1801 . 0.965 no
C180 . H1802 . 0.954 no
C18 . C19 . 1.297(12) yes
C18 . H181 . 0.966 no
C18 . H182 . 0.955 no
C190 . H191 . 1.195 no
C190 . H1901 . 0.961 no
C190 . H1902 . 0.959 no
C19 . H191 . 0.960 no
C19 . H192 . 0.959 no
C560 . N170 . 1.186(7) yes
C56 . N17 . 1.150(9) yes
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
C1 . W1 . C2 . 70.95(19) yes
C1 . W1 . C3 . 74.05(19) yes
C2 . W1 . C3 . 111.1(2) yes
C1 . W1 . C4 . 77.4(2) yes
C2 . W1 . C4 . 142.0(2) yes
C3 . W1 . C4 . 78.8(2) yes
C1 . W1 . C5 . 142.84(18) yes
C2 . W1 . C5 . 144.35(19) yes
C3 . W1 . C5 . 79.24(19) yes
C4 . W1 . C5 . 72.4(2) yes
C1 . W1 . C6 . 139.16(19) yes
C2 . W1 . C6 . 75.97(19) yes
C3 . W1 . C6 . 142.0(2) yes
C4 . W1 . C6 . 119.5(2) yes
C5 . W1 . C6 . 76.15(19) yes
C1 . W1 . C7 . 116.1(2) yes
C2 . W1 . C7 . 73.85(19) yes
C3 . W1 . C7 . 71.5(2) yes
C4 . W1 . C7 . 141.2(2) yes
C5 . W1 . C7 . 77.9(2) yes
C1 . W1 . C8 . 76.6(2) yes
C2 . W1 . C8 . 77.8(2) yes
C3 . W1 . C8 . 144.0(2) yes
C4 . W1 . C8 . 74.8(2) yes
C5 . W1 . C8 . 114.6(2) yes
C6 . W1 . C7 . 75.4(2) yes
C6 . W1 . C8 . 73.5(2) yes
C7 . W1 . C8 . 141.96(19) yes
Cu1 . Dy1 . Cu2 . 175.860(16) yes
Cu1 . Dy1 . N1 . 95.95(11) yes
Cu2 . Dy1 . N1 . 85.54(11) yes
Cu1 . Dy1 . O1 . 95.13(9) yes
Cu2 . Dy1 . O1 . 89.01(9) yes
N1 . Dy1 . O1 . 70.03(15) yes
Cu1 . Dy1 . O2 . 31.79(9) yes
Cu2 . Dy1 . O2 . 152.32(9) yes
N1 . Dy1 . O2 . 81.16(14) yes
O1 . Dy1 . O2 . 63.66(12) yes
Cu1 . Dy1 . O3 . 30.27(9) yes
Cu2 . Dy1 . O3 . 145.89(9) yes
N1 . Dy1 . O3 . 116.07(14) yes
O1 . Dy1 . O3 . 122.24(12) yes
O2 . Dy1 . O3 . 61.32(12) yes
Cu1 . Dy1 . O4 . 94.13(8) yes
Cu2 . Dy1 . O4 . 82.44(8) yes
N1 . Dy1 . O4 . 143.52(14) yes
O1 . Dy1 . O4 . 143.55(13) yes
O2 . Dy1 . O4 . 121.85(12) yes
Cu1 . Dy1 . O5 . 81.49(9) yes
Cu2 . Dy1 . O5 . 95.32(8) yes
N1 . Dy1 . O5 . 72.46(14) yes
O1 . Dy1 . O5 . 141.76(13) yes
O2 . Dy1 . O5 . 103.55(13) yes
Cu1 . Dy1 . O6 . 145.33(8) yes
Cu2 . Dy1 . O6 . 31.39(8) yes
N1 . Dy1 . O6 . 76.80(13) yes
O1 . Dy1 . O6 . 113.26(12) yes
O2 . Dy1 . O6 . 157.12(12) yes
Cu1 . Dy1 . O7 . 150.73(8) yes
Cu2 . Dy1 . O7 . 31.41(8) yes
N1 . Dy1 . O7 . 103.28(14) yes
O1 . Dy1 . O7 . 71.59(13) yes
O2 . Dy1 . O7 . 130.37(13) yes
Cu1 . Dy1 . O8 . 86.32(9) yes
Cu2 . Dy1 . O8 . 95.11(9) yes
N1 . Dy1 . O8 . 138.93(14) yes
O1 . Dy1 . O8 . 68.92(13) yes
O2 . Dy1 . O8 . 79.70(13) yes
O3 . Dy1 . O4 . 64.41(12) yes
O3 . Dy1 . O5 . 69.27(13) yes
O4 . Dy1 . O5 . 74.53(12) yes
O3 . Dy1 . O6 . 124.21(12) yes
O4 . Dy1 . O6 . 75.07(11) yes
O5 . Dy1 . O6 . 63.93(12) yes
O3 . Dy1 . O7 . 140.63(13) yes
O4 . Dy1 . O7 . 83.44(12) yes
O5 . Dy1 . O7 . 125.19(12) yes
O6 . Dy1 . O7 . 62.06(12) yes
O3 . Dy1 . O8 . 85.26(13) yes
O4 . Dy1 . O8 . 76.61(12) yes
O5 . Dy1 . O8 . 147.64(12) yes
O6 . Dy1 . O8 . 121.49(12) yes
O7 . Dy1 . O8 . 64.69(12) yes
N5 1_455 Cu1 . Dy1 . 109.89(12) yes
N5 1_455 Cu1 . N9 . 88.28(19) yes
Dy1 . Cu1 . N9 . 132.16(16) yes
N5 1_455 Cu1 . N10 . 88.7(2) yes
Dy1 . Cu1 . N10 . 125.19(16) yes
N9 . Cu1 . N10 . 98.0(2) yes
N5 1_455 Cu1 . O2 . 108.78(18) yes
Dy1 . Cu1 . O2 . 39.34(10) yes
N9 . Cu1 . O2 . 93.30(19) yes
N10 . Cu1 . O2 . 159.4(2) yes
N5 1_455 Cu1 . O3 . 92.87(16) yes
Dy1 . Cu1 . O3 . 37.66(10) yes
N9 . Cu1 . O3 . 169.1(2) yes
N10 . Cu1 . O3 . 92.86(19) yes
O2 . Cu1 . O3 . 76.03(14) yes
Dy1 . Cu2 . N2 . 95.99(11) yes
Dy1 . Cu2 . N11 . 132.15(15) yes
N2 . Cu2 . N11 . 91.76(19) yes
Dy1 . Cu2 . N12 . 130.33(14) yes
N2 . Cu2 . N12 . 86.17(17) yes
N11 . Cu2 . N12 . 97.2(2) yes
Dy1 . Cu2 . O6 . 39.54(9) yes
N2 . Cu2 . O6 . 96.86(16) yes
N11 . Cu2 . O6 . 92.69(18) yes
N12 . Cu2 . O6 . 169.57(17) yes
Dy1 . Cu2 . O7 . 38.00(11) yes
N2 . Cu2 . O7 . 102.73(16) yes
N11 . Cu2 . O7 . 162.79(18) yes
N12 . Cu2 . O7 . 93.03(18) yes
O6 . Cu2 . O7 . 76.58(14) yes
W1 . C1 . N1 . 175.2(5) yes
W1 . C2 . N2 . 177.3(5) yes
W1 . C3 . N3 . 178.4(5) yes
W1 . C4 . N4 . 176.9(5) yes
W1 . C5 . N5 . 179.4(5) yes
W1 . C6 . N6 . 177.0(5) yes
W1 . C7 . N7 . 179.4(5) yes
W1 . C8 . N8 . 177.7(5) yes
O1 . C9 . H91 . 108.7 no
O1 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.8 no
O1 . C9 . H93 . 109.8 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.6 no
C11 . C10 . C15 . 122.2(6) yes
C11 . C10 . O1 . 124.0(6) yes
C15 . C10 . O1 . 113.9(5) yes
C10 . C11 . C12 . 119.6(7) yes
C10 . C11 . H111 . 120.3 no
C12 . C11 . H111 . 120.0 no
C11 . C12 . C13 . 119.3(6) yes
C11 . C12 . H121 . 119.7 no
C13 . C12 . H121 . 121.0 no
C12 . C13 . C14 . 122.0(6) yes
C12 . C13 . H131 . 119.3 no
C14 . C13 . H131 . 118.7 no
C13 . C14 . C15 . 119.2(6) yes
C13 . C14 . C16 . 117.5(6) yes
C15 . C14 . C16 . 123.2(5) yes
C14 . C15 . C10 . 117.6(5) yes
C14 . C15 . O2 . 123.6(5) yes
C10 . C15 . O2 . 118.9(5) yes
C14 . C16 . N9 . 128.4(5) yes
C14 . C16 . H161 . 115.7 no
N9 . C16 . H161 . 107.8 no
N9 . C17 . C180 . 114.7(6) yes
N9 . C17 . C18 . 117.0(6) yes
N9 . C17 . H171 . 108.3 no
C180 . C17 . H171 . 108.4 no
C18 . C17 . H171 . 90.9 no
N9 . C17 . H172 . 107.8 no
C180 . C17 . H172 . 108.1 no
C18 . C17 . H172 . 121.3 no
H171 . C17 . H172 . 109.5 no
N9 . C17 . H173 . 107.5 no
C180 . C17 . H173 . 123.6 no
C18 . C17 . H173 . 107.6 no
H172 . C17 . H173 . 91.9 no
N9 . C17 . H174 . 107.4 no
C180 . C17 . H174 . 92.1 no
C18 . C17 . H174 . 107.7 no
H171 . C17 . H174 . 125.5 no
H173 . C17 . H174 . 109.5 no
C21 . C20 . N10 . 127.9(6) yes
C21 . C20 . H201 . 115.5 no
N10 . C20 . H201 . 116.6 no
C20 . C21 . C22 . 122.8(5) yes
C20 . C21 . C23 . 117.9(6) yes
C22 . C21 . C23 . 119.2(6) yes
C21 . C22 . C26 . 118.8(5) yes
C21 . C22 . O3 . 123.5(5) yes
C26 . C22 . O3 . 117.7(5) yes
C21 . C23 . C24 . 121.0(6) yes
C21 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 119.7 no
C23 . C24 . C25 . 119.7(6) yes
C23 . C24 . H241 . 120.1 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . C26 . 119.5(6) yes
C24 . C25 . H251 . 120.4 no
C26 . C25 . H251 . 120.1 no
C22 . C26 . C25 . 121.8(5) yes
C22 . C26 . O4 . 113.3(4) yes
C25 . C26 . O4 . 124.9(5) yes
O4 . C27 . H271 . 109.3 no
O4 . C27 . H272 . 109.0 no
H271 . C27 . H272 . 109.7 no
O4 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.7 no
H272 . C27 . H273 . 109.6 no
O5 . C28 . H281 . 108.6 no
O5 . C28 . H282 . 110.2 no
H281 . C28 . H282 . 109.8 no
O5 . C28 . H283 . 109.5 no
H281 . C28 . H283 . 109.0 no
H282 . C28 . H283 . 109.7 no
C30 . C29 . C34 . 122.3(5) yes
C30 . C29 . O5 . 124.4(5) yes
C34 . C29 . O5 . 113.3(5) yes
C29 . C30 . C31 . 119.3(6) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 120.6 no
C30 . C31 . C32 . 119.5(6) yes
C30 . C31 . H311 . 119.7 no
C32 . C31 . H311 . 120.8 no
C31 . C32 . C33 . 121.8(6) yes
C31 . C32 . H321 . 119.2 no
C33 . C32 . H321 . 119.0 no
C32 . C33 . C34 . 119.0(5) yes
C32 . C33 . C35 . 117.2(5) yes
C34 . C33 . C35 . 123.6(5) yes
C33 . C34 . C29 . 117.8(5) yes
C33 . C34 . O6 . 123.3(5) yes
C29 . C34 . O6 . 118.9(4) yes
C33 . C35 . N11 . 127.3(5) yes
C33 . C35 . H351 . 116.3 no
N11 . C35 . H351 . 116.4 no
C37 . C36 . N11 . 115.3(6) yes
C37 . C36 . H361 . 106.4 no
N11 . C36 . H361 . 107.7 no
C37 . C36 . H362 . 108.9 no
N11 . C36 . H362 . 107.9 no
H361 . C36 . H362 . 110.6 no
C36 . C37 . C38 . 115.3(7) yes
C36 . C37 . H371 . 107.5 no
C38 . C37 . H371 . 108.0 no
C36 . C37 . H372 . 107.2 no
C38 . C37 . H372 . 108.4 no
H371 . C37 . H372 . 110.2 no
C37 . C38 . N12 . 110.8(5) yes
C37 . C38 . H381 . 109.0 no
N12 . C38 . H381 . 109.2 no
C37 . C38 . H382 . 109.3 no
N12 . C38 . H382 . 108.3 no
H381 . C38 . H382 . 110.3 no
C40 . C39 . N12 . 127.0(5) yes
C40 . C39 . H391 . 116.2 no
N12 . C39 . H391 . 116.7 no
C39 . C40 . C41 . 122.9(5) yes
C39 . C40 . C42 . 116.9(6) yes
C41 . C40 . C42 . 120.2(6) yes
C40 . C41 . C45 . 118.1(5) yes
C40 . C41 . O7 . 125.1(5) yes
C45 . C41 . O7 . 116.8(5) yes
C40 . C42 . C43 . 120.0(6) yes
C40 . C42 . H421 . 119.8 no
C43 . C42 . H421 . 120.2 no
C42 . C43 . C44 . 120.1(6) yes
C42 . C43 . H431 . 119.2 no
C44 . C43 . H431 . 120.6 no
C43 . C44 . C45 . 120.4(6) yes
C43 . C44 . H441 . 120.2 no
C45 . C44 . H441 . 119.5 no
C41 . C45 . C44 . 121.1(6) yes
C41 . C45 . O8 . 113.7(5) yes
C44 . C45 . O8 . 125.1(5) yes
O8 . C46 . H461 . 109.0 no
O8 . C46 . H462 . 109.4 no
H461 . C46 . H462 . 109.9 no
O8 . C46 . H463 . 109.8 no
H461 . C46 . H463 . 109.6 no
H462 . C46 . H463 . 109.1 no
C48 . C47 . H471 . 110.4 no
C48 . C47 . H472 . 109.3 no
H471 . C47 . H472 . 109.0 no
C48 . C47 . H473 . 109.7 no
H471 . C47 . H473 . 108.9 no
H472 . C47 . H473 . 109.4 no
C47 . C48 . N13 . 178.8(15) yes
C50 . C49 . H491 . 110.4 no
C50 . C49 . H492 . 110.6 no
H491 . C49 . H492 . 108.5 no
C50 . C49 . H493 . 108.7 no
H491 . C49 . H493 . 109.3 no
H492 . C49 . H493 . 109.3 no
C49 . C50 . N14 . 178.0(12) yes
C52 . C51 . H511 . 109.6 no
C52 . C51 . H512 . 108.7 no
H511 . C51 . H512 . 109.3 no
C52 . C51 . H513 . 109.4 no
H511 . C51 . H513 . 110.1 no
H512 . C51 . H513 . 109.7 no
C51 . C52 . N15 . 177.9(11) yes
C54 . C53 . H531 . 109.3 no
C54 . C53 . H532 . 109.5 no
H531 . C53 . H532 . 110.1 no
C54 . C53 . H533 . 108.8 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.7 no
C53 . C54 . N16 . 178.7(11) yes
C560 . C55 . H551 . 97.5 no
C56 . C55 . H551 . 110.3 no
C560 . C55 . H552 . 122.1 no
C56 . C55 . H552 . 110.7 no
H551 . C55 . H552 . 108.4 no
C560 . C55 . H553 . 111.1 no
C56 . C55 . H553 . 110.9 no
H551 . C55 . H553 . 107.9 no
H552 . C55 . H553 . 108.6 no
C560 . C55 . H554 . 110.9 no
C56 . C55 . H554 . 96.8 no
H551 . C55 . H554 . 141.3 no
H553 . C55 . H554 . 86.4 no
C560 . C55 . H555 . 110.1 no
C56 . C55 . H555 . 117.3 no
H552 . C55 . H555 . 75.2 no
H553 . C55 . H555 . 126.5 no
C560 . C55 . H556 . 110.5 no
C56 . C55 . H556 . 116.6 no
H551 . C55 . H556 . 83.8 no
H552 . C55 . H556 . 122.8 no
H554 . C55 . H555 . 108.9 no
H554 . C55 . H556 . 108.7 no
H555 . C55 . H556 . 107.6 no
Dy1 . N1 . C1 . 149.4(4) yes
Cu2 . N2 . C2 . 136.4(4) yes
Cu1 1_655 N5 . C5 . 144.8(5) yes
C17 . N9 . C16 . 115.1(5) yes
C17 . N9 . Cu1 . 122.8(5) yes
C16 . N9 . Cu1 . 121.8(4) yes
C20 . N10 . Cu1 . 123.5(5) yes
C20 . N10 . C190 . 112.5(6) yes
Cu1 . N10 . C190 . 123.4(5) yes
C20 . N10 . C19 . 118.4(6) yes
Cu1 . N10 . C19 . 118.1(5) yes
C36 . N11 . C35 . 116.0(5) yes
C36 . N11 . Cu2 . 119.5(4) yes
C35 . N11 . Cu2 . 124.4(4) yes
C38 . N12 . C39 . 114.2(5) yes
C38 . N12 . Cu2 . 120.7(4) yes
C39 . N12 . Cu2 . 125.0(4) yes
Dy1 . O1 . C9 . 126.0(3) yes
Dy1 . O1 . C10 . 117.8(3) yes
C9 . O1 . C10 . 115.5(4) yes
C15 . O2 . Dy1 . 124.9(3) yes
C15 . O2 . Cu1 . 124.2(3) yes
Dy1 . O2 . Cu1 . 108.87(15) yes
C22 . O3 . Dy1 . 120.8(3) yes
C22 . O3 . Cu1 . 126.3(3) yes
Dy1 . O3 . Cu1 . 112.07(16) yes
C27 . O4 . Dy1 . 125.9(3) yes
C27 . O4 . C26 . 116.5(4) yes
Dy1 . O4 . C26 . 117.4(3) yes
Dy1 . O5 . C28 . 125.4(4) yes
Dy1 . O5 . C29 . 118.0(3) yes
C28 . O5 . C29 . 116.5(5) yes
C34 . O6 . Dy1 . 122.2(3) yes
C34 . O6 . Cu2 . 126.7(3) yes
Dy1 . O6 . Cu2 . 109.07(15) yes
C41 . O7 . Dy1 . 124.2(3) yes
C41 . O7 . Cu2 . 125.1(3) yes
Dy1 . O7 . Cu2 . 110.60(16) yes
C46 . O8 . Dy1 . 124.2(4) yes
C46 . O8 . C45 . 116.1(4) yes
Dy1 . O8 . C45 . 118.8(3) yes
C17 . C180 . C190 . 116.6(4) yes
C17 . C180 . H1801 . 107.2 no
C190 . C180 . H1801 . 107.9 no
C17 . C180 . H1802 . 107.1 no
C190 . C180 . H1802 . 108.4 no
H1801 . C180 . H1802 . 109.6 no
C17 . C18 . C19 . 129.8(3) yes
C17 . C18 . H181 . 103.7 no
C19 . C18 . H181 . 104.4 no
C17 . C18 . H182 . 103.6 no
C19 . C18 . H182 . 105.0 no
H181 . C18 . H182 . 109.4 no
C180 . C190 . N10 . 109.8(3) yes
C180 . C190 . H191 . 111.5 no
N10 . C190 . H191 . 96.8 no
C180 . C190 . H1901 . 109.6 no
N10 . C190 . H1901 . 109.4 no
C180 . C190 . H1902 . 109.1 no
N10 . C190 . H1902 . 109.5 no
H191 . C190 . H1902 . 119.3 no
H1901 . C190 . H1902 . 109.5 no
N10 . C19 . C18 . 116.2(3) yes
N10 . C19 . H191 . 107.8 no
C18 . C19 . H191 . 108.0 no
N10 . C19 . H192 . 107.8 no
C18 . C19 . H192 . 107.5 no
H191 . C19 . H192 . 109.5 no
C55 . C560 . N170 . 172.0(6) yes
C55 . C56 . N17 . 172.9(3) yes



