####################################################################### 
# 
# 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_km-1666
_audit_block_doi                 10.5517/ccxn2cz
_database_code_depnum_ccdc_archive 'CCDC 853441'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201201478 2012
_audit_update_record             
;
2011-11-10 deposited with the CCDC.
2018-09-02 downloaded from the CCDC.
;
#TrackingRef 'km-co2dy2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C64 H60 Co2 N6 O20 Y2), 4(C4 H8 O)'
_chemical_formula_sum            'C80 H92 Co2 N6 O24 Y2'
_chemical_formula_weight         1817.28

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.7437(12)
_cell_length_b                   13.2227(13)
_cell_length_c                   14.9685(14)
_cell_angle_alpha                109.568(7)
_cell_angle_beta                 93.149(8)
_cell_angle_gamma                113.694(7)
_cell_volume                     1956.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    25698
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      27.19

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             938
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(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       'area detector'
_diffrn_detector_area_resol_mean 6.667
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13449
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         26.75
_reflns_number_total             8261
_reflns_number_gt                7037
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_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.
The two independent lattice THFs were partially or completely disordered,
and were refined using geometric similarity restraints.
;

_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)+(0.0641P)²+0.6710P] 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         8261
_refine_ls_number_parameters     510
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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
Y1 Y 0.29878(2) 0.35411(2) 0.306960(17) 0.02664(8) Uani 1 1 d . . .
Co1 Co 0.40837(3) 0.55699(3) 0.54875(2) 0.02530(9) Uani 1 1 d . . .
O1 O 0.24952(18) 0.22650(18) 0.15999(14) 0.0363(4) Uani 1 1 d . . .
C1 C 0.2961(3) 0.2073(3) 0.08139(19) 0.0352(6) Uani 1 1 d . . .
C2 C 0.2372(3) 0.0907(3) 0.0054(2) 0.0402(7) Uani 1 1 d . . .
O2 O 0.1380(2) 0.0090(2) 0.02587(17) 0.0518(6) Uani 1 1 d . . .
C8 C 0.0696(4) -0.1087(3) -0.0485(3) 0.0650(11) Uani 1 1 d . . .
H8A H 0.0007 -0.1582 -0.0253 0.098 Uiso 1 1 calc R . .
H8B H 0.1277 -0.1451 -0.0648 0.098 Uiso 1 1 calc R . .
H8C H 0.0333 -0.1036 -0.1065 0.098 Uiso 1 1 calc R . .
C3 C 0.2826(3) 0.0671(3) -0.0787(2) 0.0470(8) Uani 1 1 d . . .
H3A H 0.2406 -0.0104 -0.1297 0.056 Uiso 1 1 calc R . .
C4 C 0.3894(4) 0.1556(3) -0.0897(2) 0.0507(8) Uani 1 1 d . . .
H4A H 0.4207 0.1382 -0.1473 0.061 Uiso 1 1 calc R . .
C5 C 0.4489(3) 0.2675(3) -0.0173(2) 0.0468(7) Uani 1 1 d . . .
H5A H 0.5217 0.3274 -0.0252 0.056 Uiso 1 1 calc R . .
C6 C 0.4044(3) 0.2960(3) 0.0692(2) 0.0359(6) Uani 1 1 d . . .
C7 C 0.4740(3) 0.4165(3) 0.1416(2) 0.0348(6) Uani 1 1 d . . .
H7A H 0.5449 0.4694 0.1259 0.042 Uiso 1 1 calc R . .
N1 N 0.4504(2) 0.4606(2) 0.22595(16) 0.0298(5) Uani 1 1 d . . .
C9 C 0.5263(2) 0.5846(2) 0.28515(19) 0.0293(5) Uani 1 1 d . . .
C10 C 0.5902(3) 0.6726(3) 0.2497(2) 0.0371(6) Uani 1 1 d . . .
H10A H 0.5842 0.6506 0.1817 0.045 Uiso 1 1 calc R . .
C11 C 0.6620(3) 0.7910(3) 0.3120(2) 0.0409(7) Uani 1 1 d . . .
H11A H 0.7065 0.8496 0.2871 0.049 Uiso 1 1 calc R . .
C12 C 0.6691(3) 0.8240(3) 0.4114(2) 0.0367(6) Uani 1 1 d . . .
H12A H 0.7183 0.9055 0.4543 0.044 Uiso 1 1 calc R . .
C13 C 0.6044(2) 0.7384(2) 0.4484(2) 0.0312(5) Uani 1 1 d . . .
H13A H 0.6086 0.7617 0.5163 0.037 Uiso 1 1 calc R . .
C14 C 0.5334(2) 0.6186(2) 0.38576(18) 0.0265(5) Uani 1 1 d . . .
O3 O 0.47243(16) 0.53153(15) 0.42028(12) 0.0255(3) Uani 1 1 d . . .
O4 O 0.26746(16) 0.39213(15) 0.46305(13) 0.0287(4) Uani 1 1 d . . .
C15 C 0.1772(2) 0.3167(2) 0.49062(19) 0.0278(5) Uani 1 1 d . . .
C16 C 0.1083(2) 0.1968(2) 0.4226(2) 0.0306(5) Uani 1 1 d . . .
O5 O 0.14937(17) 0.17554(16) 0.33600(14) 0.0331(4) Uani 1 1 d . . .
C22 C 0.0831(3) 0.0562(3) 0.2619(2) 0.0481(8) Uani 1 1 d . . .
H22A H 0.0943 -0.0006 0.2856 0.072 Uiso 1 1 calc R . .
H22B H 0.1178 0.0534 0.2035 0.072 Uiso 1 1 calc R . .
H22C H -0.0078 0.0347 0.2462 0.072 Uiso 1 1 calc R . .
C17 C 0.0119(3) 0.1111(2) 0.4437(2) 0.0360(6) Uani 1 1 d . . .
H17A H -0.0329 0.0310 0.3970 0.043 Uiso 1 1 calc R . .
C18 C -0.0187(3) 0.1439(3) 0.5345(2) 0.0390(6) Uani 1 1 d . . .
H18A H -0.0852 0.0859 0.5495 0.047 Uiso 1 1 calc R . .
C19 C 0.0465(3) 0.2593(3) 0.6022(2) 0.0379(6) Uani 1 1 d . . .
H19A H 0.0240 0.2800 0.6634 0.046 Uiso 1 1 calc R . .
C20 C 0.1464(2) 0.3478(2) 0.5828(2) 0.0307(5) Uani 1 1 d . . .
C21 C 0.2118(2) 0.4658(2) 0.66118(19) 0.0319(5) Uani 1 1 d . . .
H21A H 0.1787 0.4789 0.7183 0.038 Uiso 1 1 calc R . .
N2 N 0.3112(2) 0.55383(19) 0.65886(15) 0.0280(4) Uani 1 1 d . . .
C23 C 0.3682(2) 0.6693(2) 0.73563(18) 0.0288(5) Uani 1 1 d . . .
C24 C 0.3094(3) 0.7112(3) 0.8084(2) 0.0358(6) Uani 1 1 d . . .
H24A H 0.2268 0.6596 0.8115 0.043 Uiso 1 1 calc R . .
C25 C 0.3723(3) 0.8278(3) 0.8757(2) 0.0409(7) Uani 1 1 d . . .
H25A H 0.3338 0.8559 0.9265 0.049 Uiso 1 1 calc R . .
C26 C 0.4910(3) 0.9043(3) 0.8697(2) 0.0397(6) Uani 1 1 d . . .
H26A H 0.5323 0.9851 0.9155 0.048 Uiso 1 1 calc R . .
C27 C 0.5504(3) 0.8645(2) 0.7978(2) 0.0346(6) Uani 1 1 d . . .
H27A H 0.6317 0.9180 0.7942 0.042 Uiso 1 1 calc R . .
C28 C 0.4906(2) 0.7461(2) 0.73068(18) 0.0283(5) Uani 1 1 d . . .
O6 O 0.54599(16) 0.70294(15) 0.65994(13) 0.0278(4) Uani 1 1 d . . .
N3 N 0.1091(2) 0.4259(2) 0.26417(18) 0.0373(5) Uani 1 1 d . . .
O7 O 0.22843(19) 0.49402(19) 0.28296(17) 0.0421(5) Uani 1 1 d . . .
O8 O 0.07868(19) 0.32493(19) 0.26972(16) 0.0415(5) Uani 1 1 d . . .
O9 O 0.0297(2) 0.4563(2) 0.2428(2) 0.0566(6) Uani 1 1 d . . .
O10 O 0.31302(18) 0.65729(17) 0.51565(15) 0.0359(4) Uani 1 1 d D . .
C29 C 0.1760(3) 0.6123(3) 0.4974(2) 0.0431(7) Uani 1 1 d D . .
H29A H 0.1344 0.5302 0.4964 0.052 Uiso 1 1 calc R . .
H29B H 0.1431 0.6108 0.4344 0.052 Uiso 1 1 calc R . .
C30 C 0.1522(3) 0.6988(3) 0.5805(2) 0.0454(7) Uani 1 1 d D . .
H30A H 0.1420 0.6730 0.6357 0.054 Uiso 1 1 calc R . .
H30B H 0.0748 0.7054 0.5597 0.054 Uiso 1 1 calc R . .
C31 C 0.2712(3) 0.8177(3) 0.6083(3) 0.0520(8) Uani 1 1 d D . .
H31A H 0.3082 0.8534 0.6789 0.062 Uiso 1 1 calc R . .
H31B H 0.2507 0.8754 0.5909 0.062 Uiso 1 1 calc R . .
C32 C 0.3638(3) 0.7861(3) 0.5499(2) 0.0426(7) Uani 1 1 d D . .
H32A H 0.3682 0.8115 0.4946 0.051 Uiso 1 1 calc R . .
H32B H 0.4503 0.8258 0.5916 0.051 Uiso 1 1 calc R . .
O41 O 0.2001(3) 0.8619(4) 0.2870(4) 0.1151(15) Uani 1 1 d D . .
C41 C 0.3167(5) 0.9362(5) 0.3515(4) 0.0867(14) Uani 1 1 d D B .
H41A H 0.3121 0.9277 0.4146 0.104 Uiso 1 1 calc R . .
H41B H 0.3402 1.0209 0.3625 0.104 Uiso 1 1 calc R . .
C42 C 0.4145(5) 0.9012(5) 0.3089(4) 0.0874(15) Uani 1 1 d D . .
H42A H 0.4553 0.9474 0.2698 0.105 Uiso 1 1 calc R B .
H42B H 0.4810 0.9129 0.3601 0.105 Uiso 1 1 calc R . .
C43 C 0.3380(5) 0.7750(5) 0.2483(6) 0.132(3) Uani 1 1 d D B .
H43A H 0.3594 0.7250 0.2761 0.158 Uiso 0.57 1 calc PR A 1
H43B H 0.3547 0.7574 0.1821 0.158 Uiso 0.57 1 calc PR A 1
H43C H 0.3147 0.7254 0.2875 0.158 Uiso 0.43 1 calc PR A 2
H43D H 0.3819 0.7446 0.1991 0.158 Uiso 0.43 1 calc PR A 2
C44A C 0.2039(8) 0.7487(8) 0.2447(8) 0.091(3) Uiso 0.57 1 d PD B 1
H44A H 0.1546 0.7050 0.1766 0.109 Uiso 0.57 1 calc PR B 1
H44B H 0.1670 0.6985 0.2818 0.109 Uiso 0.57 1 calc PR B 1
C44B C 0.2177(15) 0.7798(16) 0.2000(10) 0.125(6) Uiso 0.43 1 d PD B 2
H44C H 0.2362 0.8134 0.1496 0.150 Uiso 0.43 1 calc PR B 2
H44D H 0.1429 0.6999 0.1719 0.150 Uiso 0.43 1 calc PR B 2
O51A O 0.8004(8) 0.5596(8) 0.1159(6) 0.086(2) Uiso 0.50 1 d PD C 1
C51A C 0.8426(10) 0.4868(9) 0.0541(7) 0.079(2) Uiso 0.50 1 d PD C 1
H51A H 0.7710 0.4061 0.0181 0.094 Uiso 0.50 1 calc PR C 1
H51B H 0.9083 0.4784 0.0913 0.094 Uiso 0.50 1 calc PR C 1
C52A C 0.8987(15) 0.5428(14) -0.0167(10) 0.134(5) Uiso 0.50 1 d PD C 1
H52A H 0.8956 0.4836 -0.0796 0.161 Uiso 0.50 1 calc PR C 1
H52B H 0.9858 0.6096 0.0113 0.161 Uiso 0.50 1 calc PR C 1
C53A C 0.796(2) 0.585(2) -0.0214(12) 0.229(13) Uiso 0.50 1 d PD C 1
H53A H 0.7090 0.5168 -0.0457 0.275 Uiso 0.50 1 calc PR C 1
H53B H 0.8093 0.6336 -0.0609 0.275 Uiso 0.50 1 calc PR C 1
C54A C 0.8236(13) 0.6634(10) 0.0928(9) 0.102(4) Uiso 0.50 1 d PD C 1
H54A H 0.9122 0.7277 0.1196 0.122 Uiso 0.50 1 calc PR C 1
H54B H 0.7618 0.6962 0.1103 0.122 Uiso 0.50 1 calc PR C 1
O51B O 0.8674(9) 0.6306(7) -0.0140(6) 0.099(2) Uiso 0.50 1 d PD D 2
C51B C 0.8930(18) 0.7074(13) 0.0853(10) 0.152(7) Uiso 0.50 1 d PD D 2
H51C H 0.8460 0.7563 0.0936 0.182 Uiso 0.50 1 calc PR D 2
H51D H 0.9853 0.7617 0.1103 0.182 Uiso 0.50 1 calc PR D 2
C52B C 0.8471(13) 0.6224(13) 0.1374(9) 0.111(4) Uiso 0.50 1 d PD D 2
H52C H 0.9108 0.5953 0.1515 0.133 Uiso 0.50 1 calc PR D 2
H52D H 0.8222 0.6575 0.1980 0.133 Uiso 0.50 1 calc PR D 2
C53B C 0.7380(16) 0.5276(14) 0.0613(11) 0.152(6) Uiso 0.50 1 d PD D 2
H53C H 0.6684 0.5514 0.0590 0.183 Uiso 0.50 1 calc PR D 2
H53D H 0.7063 0.4532 0.0738 0.183 Uiso 0.50 1 calc PR D 2
C54B C 0.7815(12) 0.5068(10) -0.0354(8) 0.098(3) Uiso 0.50 1 d PD D 2
H54C H 0.8260 0.4555 -0.0458 0.117 Uiso 0.50 1 calc PR D 2
H54D H 0.7102 0.4729 -0.0917 0.117 Uiso 0.50 1 calc PR D 2


_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
Y1 O1 2.1472(19) . ?
Y1 O4 2.3029(18) . ?
Y1 O6 2.3226(18) 2_666 ?
Y1 O3 2.3768(17) . ?
Y1 O7 2.424(2) . ?
Y1 N1 2.447(2) . ?
Y1 O8 2.457(2) . ?
Y1 O5 2.5068(19) . ?
Y1 Co1 3.4798(6) 2_666 ?
Y1 Co1 3.4873(6) . ?
Co1 O4 2.0323(17) . ?
Co1 O6 2.0378(18) . ?
Co1 N2 2.058(2) . ?
Co1 O3 2.0750(17) . ?
Co1 O10 2.1978(19) . ?
Co1 O3 2.2702(17) 2_666 ?
Co1 Y1 3.4798(6) 2_666 ?
O1 C1 1.315(3) . ?
C1 C6 1.413(4) . ?
C1 C2 1.426(4) . ?
C2 O2 1.366(4) . ?
C2 C3 1.383(5) . ?
O2 C8 1.429(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.392(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.365(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.414(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.442(4) . ?
C7 N1 1.298(4) . ?
C7 H7A 0.9500 . ?
N1 C9 1.426(3) . ?
C9 C10 1.398(4) . ?
C9 C14 1.407(4) . ?
C10 C11 1.381(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(4) . ?
C13 H13A 0.9500 . ?
C14 O3 1.372(3) . ?
O3 Co1 2.2702(17) 2_666 ?
O4 C15 1.328(3) . ?
C15 C16 1.415(4) . ?
C15 C20 1.414(4) . ?
C16 O5 1.387(3) . ?
C16 C17 1.383(4) . ?
O5 C22 1.439(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 C18 1.397(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.371(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.411(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.453(4) . ?
C21 N2 1.288(3) . ?
C21 H21A 0.9500 . ?
N2 C23 1.421(3) . ?
C23 C24 1.398(4) . ?
C23 C28 1.411(4) . ?
C24 C25 1.379(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.393(4) . ?
C27 H27A 0.9500 . ?
C28 O6 1.356(3) . ?
O6 Y1 2.3226(18) 2_666 ?
N3 O9 1.220(3) . ?
N3 O8 1.269(3) . ?
N3 O7 1.276(3) . ?
O10 C32 1.443(3) . ?
O10 C29 1.446(3) . ?
C29 C30 1.508(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.531(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O41 C41 1.382(6) . ?
O41 C44A 1.437(9) . ?
O41 C44B 1.477(12) . ?
C41 C42 1.500(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.450(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44A 1.463(9) . ?
C43 C44B 1.585(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
O51A C51A 1.366(10) . ?
O51A C54A 1.452(11) . ?
C51A C52A 1.522(12) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.525(15) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.608(15) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
O51B C51B 1.423(13) . ?
O51B C54B 1.445(12) . ?
C51B C52B 1.520(14) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.451(14) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.535(13) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?

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 Y1 O4 147.87(7) . . ?
O1 Y1 O6 88.28(7) . 2_666 ?
O4 Y1 O6 90.95(6) . 2_666 ?
O1 Y1 O3 140.79(7) . . ?
O4 Y1 O3 68.81(6) . . ?
O6 Y1 O3 74.21(6) 2_666 . ?
O1 Y1 O7 100.35(8) . . ?
O4 Y1 O7 94.66(7) . . ?
O6 Y1 O7 153.19(6) 2_666 . ?
O3 Y1 O7 83.45(7) . . ?
O1 Y1 N1 75.39(8) . . ?
O4 Y1 N1 136.42(7) . . ?
O6 Y1 N1 83.70(7) 2_666 . ?
O3 Y1 N1 68.12(7) . . ?
O7 Y1 N1 74.21(7) . . ?
O1 Y1 O8 83.46(7) . . ?
O4 Y1 O8 83.55(7) . . ?
O6 Y1 O8 154.46(7) 2_666 . ?
O3 Y1 O8 125.71(7) . . ?
O7 Y1 O8 52.35(7) . . ?
N1 Y1 O8 117.13(7) . . ?
O1 Y1 O5 83.47(7) . . ?
O4 Y1 O5 64.47(6) . . ?
O6 Y1 O5 85.06(6) 2_666 . ?
O3 Y1 O5 128.10(6) . . ?
O7 Y1 O5 120.93(7) . . ?
N1 Y1 O5 156.28(7) . . ?
O8 Y1 O5 70.04(7) . . ?
O4 Co1 O6 165.40(7) . . ?
O4 Co1 N2 88.73(8) . . ?
O6 Co1 N2 81.13(8) . . ?
O4 Co1 O3 80.16(7) . . ?
O6 Co1 O3 110.30(7) . . ?
N2 Co1 O3 168.55(8) . . ?
O4 Co1 O10 95.37(7) . . ?
O6 Co1 O10 94.36(7) . . ?
N2 Co1 O10 85.86(8) . . ?
O3 Co1 O10 92.37(7) . . ?
O4 Co1 O3 89.19(7) . 2_666 ?
O6 Co1 O3 82.13(7) . 2_666 ?
N2 Co1 O3 99.14(7) . 2_666 ?
O3 Co1 O3 83.59(7) . 2_666 ?
O10 Co1 O3 173.32(7) . 2_666 ?
C1 O1 Y1 140.81(18) . . ?
O1 C1 C6 123.2(2) . . ?
O1 C1 C2 118.9(3) . . ?
C6 C1 C2 117.9(3) . . ?
O2 C2 C3 125.5(3) . . ?
O2 C2 C1 113.8(3) . . ?
C3 C2 C1 120.6(3) . . ?
C2 O2 C8 117.4(3) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 117.2(3) . . ?
C1 C6 C7 123.2(3) . . ?
N1 C7 C6 127.1(3) . . ?
N1 C7 H7A 116.4 . . ?
C6 C7 H7A 116.4 . . ?
C7 N1 C9 118.6(2) . . ?
C7 N1 Y1 128.21(19) . . ?
C9 N1 Y1 113.01(16) . . ?
C10 C9 C14 119.0(2) . . ?
C10 C9 N1 124.5(2) . . ?
C14 C9 N1 116.4(2) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
O3 C14 C13 121.4(2) . . ?
O3 C14 C9 118.7(2) . . ?
C13 C14 C9 119.9(2) . . ?
C14 O3 Co1 126.00(15) . . ?
C14 O3 Co1 113.80(14) . 2_666 ?
Co1 O3 Co1 96.41(7) . 2_666 ?
C14 O3 Y1 115.60(14) . . ?
Co1 O3 Y1 102.93(7) . . ?
Co1 O3 Y1 96.95(6) 2_666 . ?
C15 O4 Co1 127.51(16) . . ?
C15 O4 Y1 125.47(15) . . ?
Co1 O4 Y1 106.94(7) . . ?
O4 C15 C16 117.1(2) . . ?
O4 C15 C20 124.6(2) . . ?
C16 C15 C20 118.3(2) . . ?
O5 C16 C17 124.8(2) . . ?
O5 C16 C15 113.3(2) . . ?
C17 C16 C15 121.8(3) . . ?
C16 O5 C22 117.1(2) . . ?
C16 O5 Y1 117.51(15) . . ?
C22 O5 Y1 124.10(17) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17A 120.5 . . ?
C18 C17 H17A 120.5 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
C19 C20 C15 118.8(2) . . ?
C19 C20 C21 116.6(2) . . ?
C15 C20 C21 124.5(2) . . ?
N2 C21 C20 124.8(2) . . ?
N2 C21 H21A 117.6 . . ?
C20 C21 H21A 117.6 . . ?
C21 N2 C23 122.6(2) . . ?
C21 N2 Co1 128.11(19) . . ?
C23 N2 Co1 109.22(16) . . ?
C24 C23 C28 120.3(2) . . ?
C24 C23 N2 125.1(2) . . ?
C28 C23 N2 114.5(2) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
O6 C28 C27 121.9(2) . . ?
O6 C28 C23 119.1(2) . . ?
C27 C28 C23 119.0(2) . . ?
C28 O6 Co1 109.21(15) . . ?
C28 O6 Y1 120.99(15) . 2_666 ?
Co1 O6 Y1 105.70(7) . 2_666 ?
O9 N3 O8 122.4(2) . . ?
O9 N3 O7 122.1(3) . . ?
O8 N3 O7 115.6(2) . . ?
N3 O7 Y1 96.70(16) . . ?
N3 O8 Y1 95.29(15) . . ?
C32 O10 C29 105.5(2) . . ?
C32 O10 Co1 126.52(17) . . ?
C29 O10 Co1 122.33(17) . . ?
O10 C29 C30 104.9(2) . . ?
O10 C29 H29A 110.8 . . ?
C30 C29 H29A 110.8 . . ?
O10 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.8 . . ?
C29 C30 C31 104.0(3) . . ?
C29 C30 H30A 111.0 . . ?
C31 C30 H30A 111.0 . . ?
C29 C30 H30B 111.0 . . ?
C31 C30 H30B 111.0 . . ?
H30A C30 H30B 109.0 . . ?
C30 C31 C32 105.0(3) . . ?
C30 C31 H31A 110.7 . . ?
C32 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
C32 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
O10 C32 C31 105.4(2) . . ?
O10 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
O10 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C41 O41 C44A 103.9(5) . . ?
C41 O41 C44B 108.8(7) . . ?
O41 C41 C42 108.3(4) . . ?
O41 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
O41 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C43 C42 C41 101.9(4) . . ?
C43 C42 H42A 111.4 . . ?
C41 C42 H42A 111.4 . . ?
C43 C42 H42B 111.4 . . ?
C41 C42 H42B 111.4 . . ?
H42A C42 H42B 109.2 . . ?
C42 C43 C44A 107.7(5) . . ?
C42 C43 C44B 100.2(7) . . ?
C42 C43 H43A 110.2 . . ?
C44A C43 H43A 110.2 . . ?
C42 C43 H43B 110.2 . . ?
C44A C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
C42 C43 H43C 111.7 . . ?
C44B C43 H43C 111.7 . . ?
C42 C43 H43D 111.7 . . ?
C44B C43 H43D 111.7 . . ?
H43C C43 H43D 109.5 . . ?
O41 C44A C43 106.9(6) . . ?
O41 C44A H44A 110.3 . . ?
C43 C44A H44A 110.3 . . ?
O41 C44A H44B 110.3 . . ?
C43 C44A H44B 110.3 . . ?
H44A C44A H44B 108.6 . . ?
O41 C44B C43 99.1(8) . . ?
O41 C44B H44C 112.0 . . ?
C43 C44B H44C 112.0 . . ?
O41 C44B H44D 112.0 . . ?
C43 C44B H44D 112.0 . . ?
H44C C44B H44D 109.6 . . ?
C51A O51A C54A 110.6(8) . . ?
O51A C51A C52A 108.3(8) . . ?
O51A C51A H51A 110.0 . . ?
C52A C51A H51A 110.0 . . ?
O51A C51A H51B 110.0 . . ?
C52A C51A H51B 110.0 . . ?
H51A C51A H51B 108.4 . . ?
C51A C52A C53A 91.1(11) . . ?
C51A C52A H52A 113.4 . . ?
C53A C52A H52A 113.4 . . ?
C51A C52A H52B 113.4 . . ?
C53A C52A H52B 113.4 . . ?
H52A C52A H52B 110.7 . . ?
C52A C53A C54A 97.5(12) . . ?
C52A C53A H53A 112.3 . . ?
C54A C53A H53A 112.3 . . ?
C52A C53A H53B 112.3 . . ?
C54A C53A H53B 112.3 . . ?
H53A C53A H53B 109.9 . . ?
O51A C54A C53A 91.2(10) . . ?
O51A C54A H54A 113.4 . . ?
C53A C54A H54A 113.4 . . ?
O51A C54A H54B 113.4 . . ?
C53A C54A H54B 113.4 . . ?
H54A C54A H54B 110.7 . . ?
C51B O51B C54B 113.5(9) . . ?
O51B C51B C52B 104.4(10) . . ?
O51B C51B H51C 110.9 . . ?
C52B C51B H51C 110.9 . . ?
O51B C51B H51D 110.9 . . ?
C52B C51B H51D 110.9 . . ?
H51C C51B H51D 108.9 . . ?
C53B C52B C51B 97.3(11) . . ?
C53B C52B H52C 112.3 . . ?
C51B C52B H52C 112.3 . . ?
C53B C52B H52D 112.3 . . ?
C51B C52B H52D 112.3 . . ?
H52C C52B H52D 109.9 . . ?
C52B C53B C54B 107.6(11) . . ?
C52B C53B H53C 110.2 . . ?
C54B C53B H53C 110.2 . . ?
C52B C53B H53D 110.2 . . ?
C54B C53B H53D 110.2 . . ?
H53C C53B H53D 108.5 . . ?
O51B C54B C53B 97.0(9) . . ?
O51B C54B H54C 112.4 . . ?
C53B C54B H54C 112.4 . . ?
O51B C54B H54D 112.4 . . ?
C53B C54B H54D 112.4 . . ?
H54C C54B H54D 109.9 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_km-1662
_audit_block_doi                 10.5517/ccxn2by
_database_code_depnum_ccdc_archive 'CCDC 853440'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201201478 2012
_audit_update_record             
;
2011-11-10 deposited with the CCDC.
2018-09-02 downloaded from the CCDC.
;
#TrackingRef 'km-co2dy2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C64 H60 Co2 Dy2 N6 O20), 4(C4 H8 O)'
_chemical_formula_sum            'C80 H92 Co2 Dy2 N6 O24'
_chemical_formula_weight         1964.46

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'
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'
Co Co 0.3494 0.9721 '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'

_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'

_cell_length_a                   11.7308(9)
_cell_length_b                   13.2206(11)
_cell_length_c                   14.9021(12)
_cell_angle_alpha                109.024(6)
_cell_angle_beta                 93.391(6)
_cell_angle_gamma                113.742(6)
_cell_volume                     1951.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28527
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      28.46

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean 6.667
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16703
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.95
_reflns_number_total             9316
_reflns_number_gt                8192
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_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.
The two independent lattice THFs were partially or completely disordered,
and were refined using geometric similarity restraints.
;

_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)+(0.0838P)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         9316
_refine_ls_number_parameters     510
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.005
_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
Dy1 Dy 0.297047(14) 0.354572(14) 0.306650(11) 0.01879(6) Uani 1 1 d . . .
Co1 Co 0.40852(4) 0.55720(4) 0.54876(3) 0.01779(10) Uani 1 1 d . . .
O1 O 0.2490(3) 0.2280(3) 0.15914(19) 0.0274(6) Uani 1 1 d . . .
C1 C 0.2954(4) 0.2074(4) 0.0809(3) 0.0275(8) Uani 1 1 d . . .
C2 C 0.2374(4) 0.0919(4) 0.0058(3) 0.0316(9) Uani 1 1 d . . .
O2 O 0.1379(3) 0.0103(3) 0.0270(2) 0.0423(8) Uani 1 1 d . . .
C8 C 0.0714(5) -0.1072(5) -0.0467(5) 0.0531(15) Uani 1 1 d . . .
H8A H -0.0014 -0.1555 -0.0255 0.080 Uiso 1 1 calc R . .
H8B H 0.1292 -0.1445 -0.0581 0.080 Uiso 1 1 calc R . .
H8C H 0.0406 -0.1024 -0.1070 0.080 Uiso 1 1 calc R . .
C3 C 0.2832(5) 0.0668(5) -0.0782(3) 0.0376(10) Uani 1 1 d . . .
H3A H 0.2416 -0.0107 -0.1285 0.045 Uiso 1 1 calc R . .
C4 C 0.3911(5) 0.1560(5) -0.0889(3) 0.0400(11) Uani 1 1 d . . .
H4A H 0.4224 0.1385 -0.1466 0.048 Uiso 1 1 calc R . .
C5 C 0.4517(5) 0.2682(5) -0.0171(3) 0.0363(10) Uani 1 1 d . . .
H5A H 0.5255 0.3275 -0.0249 0.044 Uiso 1 1 calc R . .
C6 C 0.4052(4) 0.2968(4) 0.0695(3) 0.0280(8) Uani 1 1 d . . .
C7 C 0.4756(4) 0.4169(4) 0.1414(3) 0.0268(8) Uani 1 1 d . . .
H7A H 0.5479 0.4690 0.1260 0.032 Uiso 1 1 calc R . .
N1 N 0.4505(3) 0.4614(3) 0.2255(2) 0.0223(6) Uani 1 1 d . . .
C9 C 0.5268(3) 0.5844(3) 0.2840(3) 0.0221(7) Uani 1 1 d . . .
C10 C 0.5906(4) 0.6726(4) 0.2481(3) 0.0281(8) Uani 1 1 d . . .
H10A H 0.5844 0.6509 0.1800 0.034 Uiso 1 1 calc R . .
C11 C 0.6629(4) 0.7913(4) 0.3103(3) 0.0311(8) Uani 1 1 d . . .
H11A H 0.7072 0.8499 0.2849 0.037 Uiso 1 1 calc R . .
C12 C 0.6699(4) 0.8240(4) 0.4098(3) 0.0287(8) Uani 1 1 d . . .
H12A H 0.7189 0.9052 0.4525 0.034 Uiso 1 1 calc R . .
C13 C 0.6053(4) 0.7382(3) 0.4472(3) 0.0234(7) Uani 1 1 d . . .
H13A H 0.6098 0.7616 0.5152 0.028 Uiso 1 1 calc R . .
C14 C 0.5341(3) 0.6183(3) 0.3856(3) 0.0203(7) Uani 1 1 d . . .
O3 O 0.4730(2) 0.5315(2) 0.42017(18) 0.0192(5) Uani 1 1 d . . .
O4 O 0.2662(2) 0.3928(2) 0.46338(18) 0.0202(5) Uani 1 1 d . . .
C15 C 0.1762(3) 0.3177(3) 0.4919(3) 0.0207(7) Uani 1 1 d . . .
C16 C 0.1067(3) 0.1977(3) 0.4243(3) 0.0225(7) Uani 1 1 d . . .
O5 O 0.1463(3) 0.1763(2) 0.33757(19) 0.0254(5) Uani 1 1 d . . .
C22 C 0.0790(5) 0.0566(4) 0.2639(3) 0.0357(9) Uani 1 1 d . . .
H22A H 0.0943 0.0006 0.2869 0.054 Uiso 1 1 calc R . .
H22B H 0.1099 0.0544 0.2039 0.054 Uiso 1 1 calc R . .
H22C H -0.0127 0.0335 0.2510 0.054 Uiso 1 1 calc R . .
C17 C 0.0100(4) 0.1119(3) 0.4461(3) 0.0266(7) Uani 1 1 d . . .
H17A H -0.0354 0.0321 0.3997 0.032 Uiso 1 1 calc R . .
C18 C -0.0196(4) 0.1450(4) 0.5378(3) 0.0308(8) Uani 1 1 d . . .
H18A H -0.0860 0.0872 0.5534 0.037 Uiso 1 1 calc R . .
C19 C 0.0467(4) 0.2606(4) 0.6055(3) 0.0289(8) Uani 1 1 d . . .
H19A H 0.0250 0.2814 0.6671 0.035 Uiso 1 1 calc R . .
C20 C 0.1466(3) 0.3487(3) 0.5847(3) 0.0223(7) Uani 1 1 d . . .
C21 C 0.2120(4) 0.4666(4) 0.6624(3) 0.0240(7) Uani 1 1 d . . .
H21A H 0.1790 0.4797 0.7196 0.029 Uiso 1 1 calc R . .
N2 N 0.3112(3) 0.5548(3) 0.6594(2) 0.0207(6) Uani 1 1 d . . .
C23 C 0.3683(3) 0.6695(3) 0.7349(2) 0.0209(7) Uani 1 1 d . . .
C24 C 0.3102(4) 0.7117(4) 0.8082(3) 0.0261(7) Uani 1 1 d . . .
H24A H 0.2280 0.6600 0.8121 0.031 Uiso 1 1 calc R . .
C25 C 0.3732(4) 0.8290(4) 0.8752(3) 0.0307(8) Uani 1 1 d . . .
H25A H 0.3345 0.8573 0.9255 0.037 Uiso 1 1 calc R . .
C26 C 0.4937(4) 0.9057(4) 0.8685(3) 0.0293(8) Uani 1 1 d . . .
H26A H 0.5358 0.9864 0.9135 0.035 Uiso 1 1 calc R . .
C27 C 0.5517(4) 0.8641(3) 0.7964(3) 0.0259(7) Uani 1 1 d . . .
H27A H 0.6336 0.9165 0.7927 0.031 Uiso 1 1 calc R . .
C28 C 0.4906(3) 0.7460(3) 0.7291(3) 0.0206(6) Uani 1 1 d . . .
O6 O 0.5466(2) 0.7033(2) 0.65881(18) 0.0201(5) Uani 1 1 d . . .
N3 N 0.1063(3) 0.4278(3) 0.2624(3) 0.0286(7) Uani 1 1 d . . .
O7 O 0.2263(3) 0.4953(3) 0.2813(2) 0.0341(7) Uani 1 1 d . . .
O8 O 0.0751(3) 0.3263(3) 0.2678(2) 0.0331(6) Uani 1 1 d . . .
O9 O 0.0276(3) 0.4593(4) 0.2411(3) 0.0443(8) Uani 1 1 d . . .
O10 O 0.3129(3) 0.6567(3) 0.5137(2) 0.0273(6) Uani 1 1 d D . .
C29 C 0.1754(4) 0.6118(4) 0.4955(3) 0.0322(9) Uani 1 1 d D . .
H29A H 0.1336 0.5294 0.4940 0.039 Uiso 1 1 calc R . .
H29B H 0.1425 0.6116 0.4327 0.039 Uiso 1 1 calc R . .
C30 C 0.1509(4) 0.6974(4) 0.5798(3) 0.0351(9) Uani 1 1 d D . .
H30A H 0.1413 0.6709 0.6350 0.042 Uiso 1 1 calc R . .
H30B H 0.0733 0.7041 0.5593 0.042 Uiso 1 1 calc R . .
C31 C 0.2711(5) 0.8169(4) 0.6073(4) 0.0392(10) Uani 1 1 d D . .
H31A H 0.2505 0.8748 0.5901 0.047 Uiso 1 1 calc R . .
H31B H 0.3088 0.8518 0.6779 0.047 Uiso 1 1 calc R . .
C32 C 0.3630(4) 0.7851(4) 0.5480(3) 0.0329(9) Uani 1 1 d D . .
H32A H 0.3666 0.8109 0.4925 0.040 Uiso 1 1 calc R . .
H32B H 0.4500 0.8247 0.5892 0.040 Uiso 1 1 calc R . .
O41 O 0.2003(5) 0.8657(5) 0.2845(5) 0.0803(16) Uani 1 1 d D . .
C41 C 0.3164(6) 0.9394(6) 0.3535(5) 0.0615(16) Uani 1 1 d D B .
H41A H 0.3080 0.9286 0.4158 0.074 Uiso 1 1 calc R . .
H41B H 0.3415 1.0245 0.3653 0.074 Uiso 1 1 calc R . .
C42 C 0.4155(6) 0.9038(6) 0.3126(5) 0.0610(16) Uani 1 1 d D . .
H42A H 0.4578 0.9499 0.2735 0.073 Uiso 1 1 calc R B .
H42B H 0.4809 0.9153 0.3650 0.073 Uiso 1 1 calc R . .
C43 C 0.3380(7) 0.7756(6) 0.2511(8) 0.089(3) Uani 1 1 d D B .
H43A H 0.3544 0.7253 0.2819 0.107 Uiso 0.57 1 calc PR A 1
H43B H 0.3596 0.7570 0.1864 0.107 Uiso 0.57 1 calc PR A 1
H43C H 0.3178 0.7256 0.2904 0.107 Uiso 0.43 1 calc PR A 2
H43D H 0.3811 0.7466 0.2007 0.107 Uiso 0.43 1 calc PR A 2
C44A C 0.2018(11) 0.7519(10) 0.2412(12) 0.078(4) Uiso 0.57 1 d PD B 1
H44A H 0.1577 0.7127 0.1717 0.094 Uiso 0.57 1 calc PR B 1
H44B H 0.1580 0.6988 0.2749 0.094 Uiso 0.57 1 calc PR B 1
C44B C 0.2163(17) 0.7776(18) 0.2054(12) 0.083(6) Uiso 0.43 1 d PD B 2
H44C H 0.2294 0.8019 0.1491 0.100 Uiso 0.43 1 calc PR B 2
H44D H 0.1414 0.6983 0.1840 0.100 Uiso 0.43 1 calc PR B 2
O51A O 0.7946(11) 0.5577(10) 0.1138(7) 0.062(2) Uiso 0.50 1 d PD C 1
C51A C 0.8390(14) 0.4833(12) 0.0528(10) 0.064(3) Uiso 0.50 1 d PD C 1
H51A H 0.7677 0.4028 0.0165 0.076 Uiso 0.50 1 calc PR C 1
H51B H 0.9041 0.4753 0.0915 0.076 Uiso 0.50 1 calc PR C 1
C52A C 0.898(2) 0.541(2) -0.0184(15) 0.116(7) Uiso 0.50 1 d PD C 1
H52A H 0.9872 0.6034 0.0094 0.140 Uiso 0.50 1 calc PR C 1
H52B H 0.8919 0.4813 -0.0819 0.140 Uiso 0.50 1 calc PR C 1
C53A C 0.804(3) 0.592(3) -0.0239(15) 0.21(2) Uiso 0.50 1 d PD C 1
H53A H 0.7151 0.5293 -0.0539 0.253 Uiso 0.50 1 calc PR C 1
H53B H 0.8282 0.6478 -0.0585 0.253 Uiso 0.50 1 calc PR C 1
C54A C 0.8238(19) 0.6601(14) 0.0893(12) 0.083(5) Uiso 0.50 1 d PD C 1
H54A H 0.9125 0.7227 0.1198 0.100 Uiso 0.50 1 calc PR C 1
H54B H 0.7632 0.6946 0.1052 0.100 Uiso 0.50 1 calc PR C 1
O51B O 0.8702(11) 0.6324(9) -0.0127(8) 0.071(3) Uiso 0.50 1 d PD D 2
C51B C 0.883(3) 0.7013(15) 0.0871(12) 0.126(9) Uiso 0.50 1 d PD D 2
H51C H 0.8260 0.7410 0.0932 0.151 Uiso 0.50 1 calc PR D 2
H51D H 0.9718 0.7630 0.1171 0.151 Uiso 0.50 1 calc PR D 2
C52B C 0.8429(17) 0.6104(16) 0.1344(11) 0.077(4) Uiso 0.50 1 d PD D 2
H52C H 0.9099 0.5855 0.1452 0.093 Uiso 0.50 1 calc PR D 2
H52D H 0.8169 0.6388 0.1961 0.093 Uiso 0.50 1 calc PR D 2
C53B C 0.7335(19) 0.5159(19) 0.0550(13) 0.122(8) Uiso 0.50 1 d PD D 2
H53C H 0.6630 0.5385 0.0516 0.146 Uiso 0.50 1 calc PR D 2
H53D H 0.7015 0.4392 0.0644 0.146 Uiso 0.50 1 calc PR D 2
C54B C 0.7870(14) 0.5058(11) -0.0374(10) 0.068(4) Uiso 0.50 1 d PD D 2
H54C H 0.8354 0.4582 -0.0460 0.082 Uiso 0.50 1 calc PR D 2
H54D H 0.7190 0.4716 -0.0964 0.082 Uiso 0.50 1 calc PR D 2


_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
Dy1 O1 2.155(3) . ?
Dy1 O4 2.306(2) . ?
Dy1 O6 2.343(3) 2_666 ?
Dy1 O3 2.390(3) . ?
Dy1 O7 2.441(3) . ?
Dy1 N1 2.454(3) . ?
Dy1 O8 2.480(3) . ?
Dy1 O5 2.518(3) . ?
Dy1 Co1 3.4886(6) 2_666 ?
Dy1 Co1 3.4962(6) . ?
Co1 O6 2.036(3) . ?
Co1 O4 2.038(3) . ?
Co1 N2 2.062(3) . ?
Co1 O3 2.077(2) . ?
Co1 O10 2.197(3) . ?
Co1 O3 2.261(3) 2_666 ?
Co1 Dy1 3.4886(6) 2_666 ?
O1 C1 1.310(5) . ?
C1 C2 1.417(6) . ?
C1 C6 1.420(6) . ?
C2 O2 1.370(6) . ?
C2 C3 1.386(6) . ?
O2 C8 1.428(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.400(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.427(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.443(6) . ?
C7 N1 1.306(5) . ?
C7 H7A 0.9500 . ?
N1 C9 1.420(5) . ?
C9 C10 1.400(5) . ?
C9 C14 1.419(5) . ?
C10 C11 1.389(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(5) . ?
C13 H13A 0.9500 . ?
C14 O3 1.365(4) . ?
O3 Co1 2.261(3) 2_666 ?
O4 C15 1.329(4) . ?
C15 C20 1.415(5) . ?
C15 C16 1.420(5) . ?
C16 O5 1.379(5) . ?
C16 C17 1.388(5) . ?
O5 C22 1.447(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 C18 1.403(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.380(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.417(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.454(5) . ?
C21 N2 1.290(5) . ?
C21 H21A 0.9500 . ?
N2 C23 1.412(5) . ?
C23 C24 1.403(5) . ?
C23 C28 1.411(5) . ?
C24 C25 1.389(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.402(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.386(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.397(5) . ?
C27 H27A 0.9500 . ?
C28 O6 1.357(4) . ?
O6 Dy1 2.343(3) 2_666 ?
N3 O9 1.220(5) . ?
N3 O8 1.272(5) . ?
N3 O7 1.279(5) . ?
O10 C32 1.444(5) . ?
O10 C29 1.449(5) . ?
C29 C30 1.522(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.538(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.535(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O41 C41 1.405(8) . ?
O41 C44A 1.438(11) . ?
O41 C44B 1.445(14) . ?
C41 C42 1.510(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.479(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44A 1.486(12) . ?
C43 C44B 1.559(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
O51A C51A 1.398(12) . ?
O51A C54A 1.430(13) . ?
C51A C52A 1.540(15) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.523(17) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.581(17) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
O51B C51B 1.431(14) . ?
O51B C54B 1.460(13) . ?
C51B C52B 1.517(15) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.474(16) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.535(15) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?

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 Dy1 O4 148.50(10) . . ?
O1 Dy1 O6 88.12(10) . 2_666 ?
O4 Dy1 O6 90.83(9) . 2_666 ?
O1 Dy1 O3 140.08(10) . . ?
O4 Dy1 O3 68.74(9) . . ?
O6 Dy1 O3 73.84(9) 2_666 . ?
O1 Dy1 O7 100.37(11) . . ?
O4 Dy1 O7 94.56(10) . . ?
O6 Dy1 O7 153.31(10) 2_666 . ?
O3 Dy1 O7 83.82(10) . . ?
O1 Dy1 N1 75.10(11) . . ?
O4 Dy1 N1 136.03(10) . . ?
O6 Dy1 N1 83.55(10) 2_666 . ?
O3 Dy1 N1 67.81(9) . . ?
O7 Dy1 N1 74.46(10) . . ?
O1 Dy1 O8 83.71(11) . . ?
O4 Dy1 O8 83.94(10) . . ?
O6 Dy1 O8 154.69(10) 2_666 . ?
O3 Dy1 O8 126.03(9) . . ?
O7 Dy1 O8 52.00(10) . . ?
N1 Dy1 O8 117.04(10) . . ?
O1 Dy1 O5 84.19(10) . . ?
O4 Dy1 O5 64.36(9) . . ?
O6 Dy1 O5 85.09(9) 2_666 . ?
O3 Dy1 O5 127.82(8) . . ?
O7 Dy1 O5 120.72(9) . . ?
N1 Dy1 O5 156.63(10) . . ?
O8 Dy1 O5 70.30(10) . . ?
O6 Co1 O4 166.01(11) . . ?
O6 Co1 N2 81.31(11) . . ?
O4 Co1 N2 88.80(11) . . ?
O6 Co1 O3 109.93(10) . . ?
O4 Co1 O3 80.26(10) . . ?
N2 Co1 O3 168.73(11) . . ?
O6 Co1 O10 94.28(11) . . ?
O4 Co1 O10 94.85(11) . . ?
N2 Co1 O10 85.82(11) . . ?
O3 Co1 O10 92.38(10) . . ?
O6 Co1 O3 82.70(10) . 2_666 ?
O4 Co1 O3 89.27(10) . 2_666 ?
N2 Co1 O3 99.58(10) . 2_666 ?
O3 Co1 O3 83.09(10) . 2_666 ?
O10 Co1 O3 173.30(10) . 2_666 ?
C1 O1 Dy1 141.7(3) . . ?
O1 C1 C2 119.7(4) . . ?
O1 C1 C6 122.1(4) . . ?
C2 C1 C6 118.2(4) . . ?
O2 C2 C3 125.0(4) . . ?
O2 C2 C1 113.5(4) . . ?
C3 C2 C1 121.4(4) . . ?
C2 O2 C8 116.9(4) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 C7 123.9(3) . . ?
C5 C6 C7 116.8(4) . . ?
N1 C7 C6 126.8(4) . . ?
N1 C7 H7A 116.6 . . ?
C6 C7 H7A 116.6 . . ?
C7 N1 C9 118.5(3) . . ?
C7 N1 Dy1 128.0(3) . . ?
C9 N1 Dy1 113.2(2) . . ?
C10 C9 C14 118.9(4) . . ?
C10 C9 N1 124.7(3) . . ?
C14 C9 N1 116.4(3) . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
O3 C14 C13 122.1(3) . . ?
O3 C14 C9 118.5(3) . . ?
C13 C14 C9 119.4(3) . . ?
C14 O3 Co1 125.6(2) . . ?
C14 O3 Co1 113.7(2) . 2_666 ?
Co1 O3 Co1 96.91(10) . 2_666 ?
C14 O3 Dy1 115.7(2) . . ?
Co1 O3 Dy1 102.77(10) . . ?
Co1 O3 Dy1 97.15(9) 2_666 . ?
C15 O4 Co1 127.3(2) . . ?
C15 O4 Dy1 125.6(2) . . ?
Co1 O4 Dy1 107.03(10) . . ?
O4 C15 C20 124.6(3) . . ?
O4 C15 C16 117.1(3) . . ?
C20 C15 C16 118.3(3) . . ?
O5 C16 C17 124.6(3) . . ?
O5 C16 C15 113.4(3) . . ?
C17 C16 C15 122.0(4) . . ?
C16 O5 C22 117.0(3) . . ?
C16 O5 Dy1 117.6(2) . . ?
C22 O5 Dy1 124.2(2) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C15 C20 C19 119.1(3) . . ?
C15 C20 C21 124.7(3) . . ?
C19 C20 C21 116.2(3) . . ?
N2 C21 C20 124.9(3) . . ?
N2 C21 H21A 117.6 . . ?
C20 C21 H21A 117.6 . . ?
C21 N2 C23 123.0(3) . . ?
C21 N2 Co1 127.9(3) . . ?
C23 N2 Co1 109.1(2) . . ?
C24 C23 C28 120.1(3) . . ?
C24 C23 N2 125.2(3) . . ?
C28 C23 N2 114.6(3) . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
O6 C28 C27 121.4(3) . . ?
O6 C28 C23 119.5(3) . . ?
C27 C28 C23 119.1(3) . . ?
C28 O6 Co1 108.8(2) . . ?
C28 O6 Dy1 121.1(2) . 2_666 ?
Co1 O6 Dy1 105.41(10) . 2_666 ?
O9 N3 O8 122.6(4) . . ?
O9 N3 O7 122.0(4) . . ?
O8 N3 O7 115.4(3) . . ?
N3 O7 Dy1 97.1(2) . . ?
N3 O8 Dy1 95.4(2) . . ?
C32 O10 C29 105.1(3) . . ?
C32 O10 Co1 126.5(2) . . ?
C29 O10 Co1 122.4(2) . . ?
O10 C29 C30 105.1(3) . . ?
O10 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
O10 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C29 C30 C31 103.4(4) . . ?
C29 C30 H30A 111.1 . . ?
C31 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
C31 C30 H30B 111.1 . . ?
H30A C30 H30B 109.0 . . ?
C32 C31 C30 104.8(4) . . ?
C32 C31 H31A 110.8 . . ?
C30 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C30 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
O10 C32 C31 106.0(3) . . ?
O10 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
O10 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C41 O41 C44A 105.1(7) . . ?
C41 O41 C44B 109.5(7) . . ?
O41 C41 C42 107.3(5) . . ?
O41 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O41 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
C43 C42 C41 102.2(5) . . ?
C43 C42 H42A 111.3 . . ?
C41 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
C41 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?
C42 C43 C44A 107.0(7) . . ?
C42 C43 C44B 100.8(9) . . ?
C42 C43 H43A 110.3 . . ?
C44A C43 H43A 110.3 . . ?
C42 C43 H43B 110.3 . . ?
C44A C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
C42 C43 H43C 111.6 . . ?
C44B C43 H43C 111.6 . . ?
C42 C43 H43D 111.6 . . ?
C44B C43 H43D 111.6 . . ?
H43C C43 H43D 109.4 . . ?
O41 C44A C43 107.1(8) . . ?
O41 C44A H44A 110.3 . . ?
C43 C44A H44A 110.3 . . ?
O41 C44A H44B 110.3 . . ?
C43 C44A H44B 110.3 . . ?
H44A C44A H44B 108.6 . . ?
O41 C44B C43 103.0(10) . . ?
O41 C44B H44C 111.2 . . ?
C43 C44B H44C 111.2 . . ?
O41 C44B H44D 111.2 . . ?
C43 C44B H44D 111.2 . . ?
H44C C44B H44D 109.1 . . ?
C51A O51A C54A 109.1(10) . . ?
O51A C51A C52A 107.5(10) . . ?
O51A C51A H51A 110.2 . . ?
C52A C51A H51A 110.2 . . ?
O51A C51A H51B 110.2 . . ?
C52A C51A H51B 110.2 . . ?
H51A C51A H51B 108.5 . . ?
C53A C52A C51A 94.4(13) . . ?
C53A C52A H52A 112.8 . . ?
C51A C52A H52A 112.8 . . ?
C53A C52A H52B 112.8 . . ?
C51A C52A H52B 112.8 . . ?
H52A C52A H52B 110.3 . . ?
C52A C53A C54A 97.3(14) . . ?
C52A C53A H53A 112.3 . . ?
C54A C53A H53A 112.3 . . ?
C52A C53A H53B 112.3 . . ?
C54A C53A H53B 112.3 . . ?
H53A C53A H53B 109.9 . . ?
O51A C54A C53A 96.2(13) . . ?
O51A C54A H54A 112.5 . . ?
C53A C54A H54A 112.5 . . ?
O51A C54A H54B 112.5 . . ?
C53A C54A H54B 112.5 . . ?
H54A C54A H54B 110.0 . . ?
C51B O51B C54B 111.0(10) . . ?
O51B C51B C52B 104.3(12) . . ?
O51B C51B H51C 110.9 . . ?
C52B C51B H51C 110.9 . . ?
O51B C51B H51D 110.9 . . ?
C52B C51B H51D 110.9 . . ?
H51C C51B H51D 108.9 . . ?
C53B C52B C51B 96.5(13) . . ?
C53B C52B H52C 112.4 . . ?
C51B C52B H52C 112.4 . . ?
C53B C52B H52D 112.4 . . ?
C51B C52B H52D 112.4 . . ?
H52C C52B H52D 110.0 . . ?
C52B C53B C54B 104.4(12) . . ?
C52B C53B H53C 110.9 . . ?
C54B C53B H53C 110.9 . . ?
C52B C53B H53D 110.9 . . ?
C54B C53B H53D 110.9 . . ?
H53C C53B H53D 108.9 . . ?
O51B C54B C53B 98.9(10) . . ?
O51B C54B H54C 112.0 . . ?
C53B C54B H54C 112.0 . . ?
O51B C54B H54D 112.0 . . ?
C53B C54B H54D 112.0 . . ?
H54C C54B H54D 109.7 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.859
_refine_diff_density_min         -2.457
_refine_diff_density_rms         0.169
