# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_v_4239_sd_v1_sq
_database_code_depnum_ccdc_archive 'CCDC 2363562'
loop_
_audit_author_name
_audit_author_address
'Victor Ch. Kravtsov'
;Institute of Applied Physics, Moldova State University
Moldova
;
_audit_update_record             
;
2024-06-18 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H205 Co16 N O66'
_chemical_formula_weight         3444.54

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.4844(5)
_cell_length_b                   19.7970(6)
_cell_length_c                   20.2908(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.527(3)
_cell_angle_gamma                90
_cell_volume                     7812.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4473
_cell_measurement_theta_min      3.1490
_cell_measurement_theta_max      26.5090

_exptl_crystal_description       prizm
_exptl_crystal_colour            brown-pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             3568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.731
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            27514
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.996
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             13746
_reflns_number_gt                7171
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13746
_refine_ls_number_parameters     1030
_refine_ls_number_restraints     801
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.77237(3) 0.56182(3) 0.62072(4) 0.0370(2) Uani 1 1 d . . . . .
Co2 Co 0.81129(4) 0.44738(4) 0.71939(4) 0.0504(3) Uani 1 1 d D . . . .
Co3 Co 0.89528(4) 0.57585(4) 0.72610(4) 0.0492(2) Uani 1 1 d . . . . .
Co4 Co 0.85889(4) 0.69414(4) 0.62869(4) 0.0485(2) Uani 1 1 d . . . . .
Co5 Co 0.74097(4) 0.68222(4) 0.52624(4) 0.0485(2) Uani 1 1 d D . . . .
Co6 Co 0.64998(3) 0.55047(4) 0.51502(4) 0.0419(2) Uani 1 1 d . . . . .
Co7 Co 0.69103(4) 0.42813(4) 0.60838(4) 0.0456(2) Uani 1 1 d . . . . .
Co8 Co 0.51370(4) 0.43231(4) 0.53650(4) 0.0489(3) Uani 1 1 d . . . . .
C1 C 0.8706(3) 0.5020(4) 0.8480(4) 0.0657(19) Uani 1 1 d . U . . .
C2 C 0.8852(5) 0.4922(4) 0.9219(4) 0.101(3) Uani 1 1 d D U . . .
H2 H 0.8685 0.5336 0.9420 0.121 Uiso 0.579(9) 1 calc R U P A 1
H2' H 0.9261 0.5185 0.9360 0.121 Uiso 0.421(9) 1 calc R U P A 2
C3 C 0.8464(10) 0.4364(8) 0.9527(8) 0.139(6) Uani 0.579(9) 1 d D U P A 1
H3A H 0.7986 0.4397 0.9388 0.209 Uiso 0.579(9) 1 calc R U P A 1
H3B H 0.8640 0.3936 0.9392 0.209 Uiso 0.579(9) 1 calc R U P A 1
H3C H 0.8518 0.4401 0.9999 0.209 Uiso 0.579(9) 1 calc R U P A 1
C3' C 0.8248(10) 0.5209(12) 0.9542(11) 0.148(6) Uani 0.421(9) 1 d D U P A 2
H3'1 H 0.8195 0.5676 0.9424 0.221 Uiso 0.421(9) 1 calc R U P A 2
H3'2 H 0.7840 0.4965 0.9395 0.221 Uiso 0.421(9) 1 calc R U P A 2
H3'3 H 0.8319 0.5168 1.0012 0.221 Uiso 0.421(9) 1 calc R U P A 2
C4 C 0.9603(6) 0.4906(9) 0.9412(8) 0.156(6) Uani 0.579(9) 1 d D U P A 1
H4A H 0.9827 0.5272 0.9203 0.233 Uiso 0.579(9) 1 calc R U P A 1
H4B H 0.9672 0.4950 0.9883 0.233 Uiso 0.579(9) 1 calc R U P A 1
H4C H 0.9794 0.4485 0.9276 0.233 Uiso 0.579(9) 1 calc R U P A 1
C4' C 0.8995(14) 0.4194(7) 0.9360(13) 0.145(7) Uani 0.421(9) 1 d D U P A 2
H4'1 H 0.9390 0.4054 0.9134 0.218 Uiso 0.421(9) 1 calc R U P A 2
H4'2 H 0.9084 0.4131 0.9826 0.218 Uiso 0.421(9) 1 calc R U P A 2
H4'3 H 0.8604 0.3928 0.9209 0.218 Uiso 0.421(9) 1 calc R U P A 2
C5 C 0.9695(3) 0.4332(4) 0.7144(4) 0.067(2) Uani 1 1 d D U . . .
C6 C 1.0405(6) 0.4660(8) 0.7193(7) 0.079(4) Uani 0.570(10) 1 d D U P B 1
H6 H 1.0367 0.5097 0.6967 0.095 Uiso 0.570(10) 1 calc R U P B 1
C7 C 1.0552(8) 0.4796(9) 0.7927(7) 0.113(4) Uani 0.570(10) 1 d D U P B 1
H7A H 1.0995 0.5005 0.7997 0.170 Uiso 0.570(10) 1 calc R U P B 1
H7B H 1.0206 0.5093 0.8080 0.170 Uiso 0.570(10) 1 calc R U P B 1
H7C H 1.0546 0.4378 0.8166 0.170 Uiso 0.570(10) 1 calc R U P B 1
C8 C 1.0986(8) 0.4263(8) 0.6893(10) 0.098(4) Uani 0.570(10) 1 d D U P B 1
H8A H 1.0871 0.4189 0.6431 0.148 Uiso 0.570(10) 1 calc R U P B 1
H8B H 1.1406 0.4516 0.6946 0.148 Uiso 0.570(10) 1 calc R U P B 1
H8C H 1.1043 0.3836 0.7113 0.148 Uiso 0.570(10) 1 calc R U P B 1
C6' C 1.0310(8) 0.4598(11) 0.7551(9) 0.078(4) Uani 0.430(10) 1 d D U P B 2
H6' H 1.0207 0.5054 0.7703 0.094 Uiso 0.430(10) 1 calc R U P B 2
C7' C 1.0544(9) 0.4168(10) 0.8147(9) 0.108(5) Uani 0.430(10) 1 d D U P B 2
H7'1 H 1.0936 0.4376 0.8374 0.162 Uiso 0.430(10) 1 calc R U P B 2
H7'2 H 1.0177 0.4134 0.8440 0.162 Uiso 0.430(10) 1 calc R U P B 2
H7'3 H 1.0666 0.3725 0.8002 0.162 Uiso 0.430(10) 1 calc R U P B 2
C8' C 1.0877(12) 0.4638(12) 0.7082(13) 0.108(5) Uani 0.430(10) 1 d D U P B 2
H8'1 H 1.1288 0.4805 0.7312 0.162 Uiso 0.430(10) 1 calc R U P B 2
H8'2 H 1.0963 0.4197 0.6909 0.162 Uiso 0.430(10) 1 calc R U P B 2
H8'3 H 1.0743 0.4939 0.6725 0.162 Uiso 0.430(10) 1 calc R U P B 2
C9 C 1.0012(3) 0.6704(4) 0.6842(4) 0.0641(19) Uani 1 1 d . U . . .
C10 C 1.0748(4) 0.6988(5) 0.6957(5) 0.127(4) Uani 1 1 d D U . . .
H10 H 1.0935 0.6639 0.6676 0.153 Uiso 0.55(2) 1 calc R U P C 1
H10' H 1.0753 0.7206 0.7391 0.153 Uiso 0.45(2) 1 calc R U P C 2
C11 C 1.1105(11) 0.6708(12) 0.7544(12) 0.142(9) Uani 0.55(2) 1 d D U P C 1
H11A H 1.0830 0.6359 0.7722 0.213 Uiso 0.55(2) 1 calc R U P C 1
H11B H 1.1538 0.6523 0.7431 0.213 Uiso 0.55(2) 1 calc R U P C 1
H11C H 1.1184 0.7058 0.7867 0.213 Uiso 0.55(2) 1 calc R U P C 1
C11' C 1.1269(10) 0.6473(11) 0.7027(19) 0.142(9) Uani 0.45(2) 1 d D U P C 2
H11D H 1.1127 0.6131 0.7325 0.212 Uiso 0.45(2) 1 calc R U P C 2
H11E H 1.1335 0.6274 0.6604 0.212 Uiso 0.45(2) 1 calc R U P C 2
H11F H 1.1693 0.6670 0.7199 0.212 Uiso 0.45(2) 1 calc R U P C 2
C12 C 1.0933(4) 0.7509(5) 0.6519(6) 0.167(5) Uani 1 1 d . U . . .
H12A H 1.0575 0.7843 0.6485 0.250 Uiso 1 1 calc R U . . .
H12B H 1.1354 0.7717 0.6686 0.250 Uiso 1 1 calc R U . . .
H12C H 1.0996 0.7320 0.6091 0.250 Uiso 1 1 calc R U . . .
C13 C 0.7776(3) 0.8132(3) 0.5924(4) 0.076(2) Uani 1 1 d D U . . .
C14 C 0.7643(8) 0.8902(5) 0.6018(9) 0.106(5) Uani 0.653(12) 1 d D U P D 1
H14 H 0.8033 0.9162 0.5872 0.128 Uiso 0.653(12) 1 calc R U P D 1
C15 C 0.7547(9) 0.9045(8) 0.6733(9) 0.169(6) Uani 0.653(12) 1 d D U P D 1
H15A H 0.7948 0.8903 0.6995 0.254 Uiso 0.653(12) 1 calc R U P D 1
H15B H 0.7477 0.9520 0.6793 0.254 Uiso 0.653(12) 1 calc R U P D 1
H15C H 0.7153 0.8802 0.6869 0.254 Uiso 0.653(12) 1 calc R U P D 1
C16 C 0.6978(9) 0.9146(7) 0.5660(11) 0.145(6) Uani 0.653(12) 1 d D U P D 1
H16A H 0.6999 0.9072 0.5194 0.218 Uiso 0.653(12) 1 calc R U P D 1
H16B H 0.6596 0.8902 0.5818 0.218 Uiso 0.653(12) 1 calc R U P D 1
H16C H 0.6920 0.9620 0.5741 0.218 Uiso 0.653(12) 1 calc R U P D 1
C14' C 0.7835(16) 0.8908(9) 0.5746(15) 0.115(5) Uani 0.347(12) 1 d D U P D 2
H14' H 0.8284 0.9123 0.5839 0.138 Uiso 0.347(12) 1 calc R U P D 2
C15' C 0.7271(17) 0.9107(17) 0.6174(18) 0.155(6) Uani 0.347(12) 1 d D U P D 2
H15D H 0.7409 0.9014 0.6627 0.233 Uiso 0.347(12) 1 calc R U P D 2
H15E H 0.7179 0.9581 0.6121 0.233 Uiso 0.347(12) 1 calc R U P D 2
H15F H 0.6864 0.8855 0.6048 0.233 Uiso 0.347(12) 1 calc R U P D 2
C16' C 0.7428(18) 0.9127(12) 0.5120(17) 0.143(7) Uani 0.347(12) 1 d D U P D 2
H16D H 0.7695 0.9046 0.4745 0.214 Uiso 0.347(12) 1 calc R U P D 2
H16E H 0.7008 0.8873 0.5072 0.214 Uiso 0.347(12) 1 calc R U P D 2
H16F H 0.7323 0.9599 0.5146 0.214 Uiso 0.347(12) 1 calc R U P D 2
C17 C 0.8839(3) 0.7160(3) 0.4760(4) 0.0560(18) Uani 1 1 d . U . . .
C18 C 0.9542(3) 0.7482(4) 0.4934(4) 0.081(2) Uani 1 1 d . U . . .
H18 H 0.9620 0.7481 0.5416 0.097 Uiso 1 1 calc R U . . .
C19 C 1.0110(4) 0.7121(4) 0.4655(5) 0.124(3) Uani 1 1 d . U . . .
H19A H 1.0111 0.6660 0.4802 0.186 Uiso 1 1 calc R U . . .
H19B H 1.0054 0.7133 0.4182 0.186 Uiso 1 1 calc R U . . .
H19C H 1.0537 0.7331 0.4798 0.186 Uiso 1 1 calc R U . . .
C20 C 0.9539(5) 0.8204(4) 0.4705(6) 0.194(6) Uani 1 1 d . U . . .
H20A H 0.9166 0.8441 0.4889 0.291 Uiso 1 1 calc R U . . .
H20B H 0.9967 0.8415 0.4848 0.291 Uiso 1 1 calc R U . . .
H20C H 0.9483 0.8217 0.4232 0.291 Uiso 1 1 calc R U . . .
C21 C 0.5823(3) 0.6878(3) 0.5035(3) 0.0566(18) Uani 1 1 d . U . . .
C22 C 0.5761(4) 0.7633(3) 0.5187(4) 0.081(2) Uani 1 1 d . U . . .
H22 H 0.6217 0.7804 0.5334 0.097 Uiso 1 1 calc R U . . .
C23 C 0.5516(6) 0.8008(4) 0.4576(6) 0.196(5) Uani 1 1 d . U . . .
H23A H 0.5040 0.7906 0.4471 0.294 Uiso 1 1 calc R U . . .
H23B H 0.5783 0.7875 0.4216 0.294 Uiso 1 1 calc R U . . .
H23C H 0.5568 0.8485 0.4650 0.294 Uiso 1 1 calc R U . . .
C24 C 0.5312(6) 0.7724(5) 0.5708(6) 0.205(5) Uani 1 1 d . U . . .
H24A H 0.5271 0.8197 0.5802 0.308 Uiso 1 1 calc R U . . .
H24B H 0.5496 0.7493 0.6096 0.308 Uiso 1 1 calc R U . . .
H24C H 0.4867 0.7544 0.5577 0.308 Uiso 1 1 calc R U . . .
C25 C 0.6022(3) 0.5585(3) 0.3713(4) 0.0633(19) Uani 1 1 d . U . . .
C26 C 0.6204(4) 0.5709(5) 0.3010(5) 0.110(3) Uani 1 1 d D U . . .
H26 H 0.5932 0.5384 0.2738 0.132 Uiso 0.320(9) 1 calc R U P E 1
H26' H 0.6702 0.5695 0.2966 0.132 Uiso 0.680(9) 1 calc R U P E 2
C27 C 0.5906(6) 0.6398(6) 0.2837(6) 0.192(5) Uani 1 1 d . U . . .
H27A H 0.5771 0.6413 0.2374 0.288 Uiso 1 1 calc R U . . .
H27B H 0.6247 0.6739 0.2939 0.288 Uiso 1 1 calc R U . . .
H27C H 0.5512 0.6479 0.3088 0.288 Uiso 1 1 calc R U . . .
C28 C 0.6952(10) 0.5543(14) 0.2912(13) 0.125(9) Uani 0.320(9) 1 d D U P E 1
H28A H 0.7049 0.5627 0.2461 0.187 Uiso 0.320(9) 1 calc R U P E 1
H28B H 0.7243 0.5821 0.3199 0.187 Uiso 0.320(9) 1 calc R U P E 1
H28C H 0.7037 0.5076 0.3015 0.187 Uiso 0.320(9) 1 calc R U P E 1
C28' C 0.5826(6) 0.5357(7) 0.2462(6) 0.126(5) Uani 0.680(9) 1 d D U P E 2
H28D H 0.6004 0.5491 0.2051 0.189 Uiso 0.680(9) 1 calc R U P E 2
H28E H 0.5880 0.4878 0.2518 0.189 Uiso 0.680(9) 1 calc R U P E 2
H28F H 0.5347 0.5471 0.2459 0.189 Uiso 0.680(9) 1 calc R U P E 2
C29 C 0.6424(3) 0.4085(3) 0.4637(3) 0.0585(17) Uani 1 1 d D U . . .
C30 C 0.6792(8) 0.3775(7) 0.4087(6) 0.107(3) Uani 0.720(7) 1 d D U P F 1
H30 H 0.7063 0.4154 0.3932 0.128 Uiso 0.720(7) 1 calc R U P F 1
C31 C 0.7317(6) 0.3287(6) 0.4290(6) 0.121(3) Uani 0.720(7) 1 d D U P F 1
H31A H 0.7572 0.3448 0.4679 0.181 Uiso 0.720(7) 1 calc R U P F 1
H31B H 0.7105 0.2863 0.4386 0.181 Uiso 0.720(7) 1 calc R U P F 1
H31C H 0.7623 0.3226 0.3942 0.181 Uiso 0.720(7) 1 calc R U P F 1
C32 C 0.6354(6) 0.3598(6) 0.3494(6) 0.119(3) Uani 0.720(7) 1 d D U P F 1
H32A H 0.6025 0.3952 0.3401 0.179 Uiso 0.720(7) 1 calc R U P F 1
H32B H 0.6635 0.3545 0.3125 0.179 Uiso 0.720(7) 1 calc R U P F 1
H32C H 0.6117 0.3183 0.3569 0.179 Uiso 0.720(7) 1 calc R U P F 1
C30' C 0.683(2) 0.3734(13) 0.4140(17) 0.110(3) Uani 0.280(7) 1 d D U P F 2
H30' H 0.7265 0.3676 0.4404 0.132 Uiso 0.280(7) 1 calc R U P F 2
C31' C 0.7072(15) 0.4150(14) 0.3610(14) 0.115(4) Uani 0.280(7) 1 d D U P F 2
H31D H 0.7179 0.4594 0.3776 0.173 Uiso 0.280(7) 1 calc R U P F 2
H31E H 0.7476 0.3950 0.3445 0.173 Uiso 0.280(7) 1 calc R U P F 2
H31F H 0.6719 0.4180 0.3260 0.173 Uiso 0.280(7) 1 calc R U P F 2
C32' C 0.6616(15) 0.3028(14) 0.4088(16) 0.115(4) Uani 0.280(7) 1 d D U P F 2
H32D H 0.6481 0.2873 0.4509 0.172 Uiso 0.280(7) 1 calc R U P F 2
H32E H 0.6235 0.2988 0.3767 0.172 Uiso 0.280(7) 1 calc R U P F 2
H32F H 0.6992 0.2758 0.3952 0.172 Uiso 0.280(7) 1 calc R U P F 2
C33 C 0.6973(4) 0.2762(3) 0.5949(5) 0.094(3) Uani 1 1 d D U . . .
C34 C 0.7360(15) 0.2089(11) 0.592(3) 0.143(7) Uani 0.409(13) 1 d D U P G 1
H34 H 0.7199 0.1906 0.5487 0.172 Uiso 0.409(13) 1 calc R U P G 1
C35 C 0.8154(13) 0.217(3) 0.585(2) 0.200(12) Uani 0.409(13) 1 d D U P G 1
H35A H 0.8363 0.1733 0.5835 0.300 Uiso 0.409(13) 1 calc R U P G 1
H35B H 0.8233 0.2415 0.5456 0.300 Uiso 0.409(13) 1 calc R U P G 1
H35C H 0.8351 0.2415 0.6227 0.300 Uiso 0.409(13) 1 calc R U P G 1
C36 C 0.7025(15) 0.1604(11) 0.6420(17) 0.176(8) Uani 0.409(13) 1 d D U P G 1
H36A H 0.7250 0.1173 0.6419 0.264 Uiso 0.409(13) 1 calc R U P G 1
H36B H 0.7073 0.1796 0.6855 0.264 Uiso 0.409(13) 1 calc R U P G 1
H36C H 0.6545 0.1548 0.6292 0.264 Uiso 0.409(13) 1 calc R U P G 1
C34' C 0.7394(11) 0.2118(7) 0.6105(18) 0.144(6) Uani 0.591(13) 1 d D U P G 2
H34' H 0.7573 0.2039 0.6561 0.173 Uiso 0.591(13) 1 calc R U P G 2
C35' C 0.7910(12) 0.2114(19) 0.5542(13) 0.203(11) Uani 0.591(13) 1 d D U P G 2
H35D H 0.8204 0.1726 0.5591 0.305 Uiso 0.591(13) 1 calc R U P G 2
H35E H 0.7657 0.2096 0.5121 0.305 Uiso 0.591(13) 1 calc R U P G 2
H35F H 0.8183 0.2518 0.5568 0.305 Uiso 0.591(13) 1 calc R U P G 2
C36' C 0.7034(10) 0.1519(6) 0.5712(13) 0.174(8) Uani 0.591(13) 1 d D U P G 2
H36D H 0.7287 0.1110 0.5801 0.261 Uiso 0.591(13) 1 calc R U P G 2
H36E H 0.6573 0.1467 0.5848 0.261 Uiso 0.591(13) 1 calc R U P G 2
H36F H 0.7021 0.1615 0.5248 0.261 Uiso 0.591(13) 1 calc R U P G 2
C37 C 0.6579(4) 0.4136(4) 0.7528(4) 0.076(2) Uani 1 1 d . U . . .
C38 C 0.6750(4) 0.4127(4) 0.8261(4) 0.093(2) Uani 1 1 d . U . . .
H38 H 0.7163 0.4404 0.8344 0.111 Uiso 1 1 calc R U . . .
C39 C 0.6928(6) 0.3447(5) 0.8471(6) 0.205(6) Uani 1 1 d . U . . .
H39A H 0.6525 0.3166 0.8430 0.307 Uiso 1 1 calc R U . . .
H39B H 0.7105 0.3454 0.8923 0.307 Uiso 1 1 calc R U . . .
H39C H 0.7271 0.3269 0.8199 0.307 Uiso 1 1 calc R U . . .
C40 C 0.6183(5) 0.4445(7) 0.8654(5) 0.202(6) Uani 1 1 d . U . . .
H40A H 0.5795 0.4146 0.8650 0.303 Uiso 1 1 calc R U . . .
H40B H 0.6043 0.4868 0.8455 0.303 Uiso 1 1 calc R U . . .
H40C H 0.6355 0.4521 0.9101 0.303 Uiso 1 1 calc R U . . .
C41 C 0.7338(3) 0.6585(3) 0.7468(3) 0.0558(17) Uani 1 1 d . U . . .
C42 C 0.7416(3) 0.5816(3) 0.7549(3) 0.0526(16) Uani 1 1 d . U . . .
H42A H 0.7559 0.5718 0.8005 0.063 Uiso 1 1 calc R U . . .
H42B H 0.6971 0.5606 0.7455 0.063 Uiso 1 1 calc R U . . .
C43 C 0.7980(3) 0.6960(3) 0.7728(3) 0.0654(19) Uani 1 1 d . U . . .
H43A H 0.7891 0.7442 0.7707 0.078 Uiso 1 1 calc R U . . .
H43B H 0.8078 0.6841 0.8188 0.078 Uiso 1 1 calc R U . . .
C44 C 0.7108(3) 0.6777(3) 0.6757(3) 0.0537(16) Uani 1 1 d . U . . .
H44A H 0.6660 0.6580 0.6648 0.064 Uiso 1 1 calc R U . . .
H44B H 0.7059 0.7264 0.6731 0.064 Uiso 1 1 calc R U . . .
C45 C 0.6764(3) 0.6805(3) 0.7912(4) 0.081(2) Uani 1 1 d . U . . .
H45A H 0.6889 0.6683 0.8361 0.122 Uiso 1 1 calc R U . . .
H45B H 0.6342 0.6583 0.7770 0.122 Uiso 1 1 calc R U . . .
H45C H 0.6703 0.7285 0.7881 0.122 Uiso 1 1 calc R U . . .
C46 C 0.8644(3) 0.5064(3) 0.5284(3) 0.0477(16) Uani 1 1 d . U . . .
C47 C 0.9061(3) 0.5553(3) 0.5735(3) 0.0464(15) Uani 1 1 d . U . . .
H47A H 0.9443 0.5310 0.5954 0.056 Uiso 1 1 calc R U . . .
H47B H 0.9252 0.5904 0.5467 0.056 Uiso 1 1 calc R U . . .
C48 C 0.8066(3) 0.5439(3) 0.4876(3) 0.0476(16) Uani 1 1 d . U . . .
H48A H 0.8270 0.5784 0.4610 0.057 Uiso 1 1 calc R U . . .
H48B H 0.7828 0.5122 0.4578 0.057 Uiso 1 1 calc R U . . .
C49 C 0.8384(3) 0.4484(3) 0.5672(3) 0.0463(15) Uani 1 1 d . U . . .
H49A H 0.8155 0.4166 0.5368 0.056 Uiso 1 1 calc R U . . .
H49B H 0.8775 0.4253 0.5890 0.056 Uiso 1 1 calc R U . . .
C50 C 0.9125(3) 0.4772(3) 0.4784(3) 0.0654(19) Uani 1 1 d . U . . .
H50A H 0.9472 0.4500 0.5012 0.098 Uiso 1 1 calc R U . . .
H50B H 0.9340 0.5134 0.4559 0.098 Uiso 1 1 calc R U . . .
H50C H 0.8864 0.4498 0.4468 0.098 Uiso 1 1 calc R U . . .
C51 C 0.4493(11) 0.7421(10) 0.7916(11) 0.169(9) Uani 0.5 1 d . U P . .
H51A H 0.4449 0.7691 0.7523 0.253 Uiso 0.5 1 calc R U P . .
H51B H 0.4785 0.7648 0.8243 0.253 Uiso 0.5 1 calc R U P . .
H51C H 0.4048 0.7353 0.8082 0.253 Uiso 0.5 1 calc R U P . .
C52 C 0.4764(9) 0.6834(12) 0.7779(11) 0.125(8) Uani 0.5 1 d . U P . .
N1 N 0.4948(8) 0.6361(10) 0.7738(11) 0.189(11) Uani 0.5 1 d D . P . .
O1 O 0.67878(15) 0.53321(16) 0.61497(17) 0.0383(9) Uani 1 1 d . . . . .
H1 H 0.6532 0.5479 0.6429 0.046 Uiso 1 1 calc R U . . .
O2 O 0.55335(16) 0.52819(17) 0.53512(19) 0.0443(10) Uani 1 1 d . . . . .
H2A H 0.5455 0.5466 0.5706 0.053 Uiso 1 1 calc DR U . . .
O3 O 0.58861(16) 0.39218(17) 0.6058(2) 0.0538(12) Uani 1 1 d . . . . .
H3D H 0.5740 0.3982 0.6440 0.065 Uiso 1 1 calc R U . . .
H3E H 0.5900 0.3498 0.5995 0.065 Uiso 1 1 calc R U . . .
O4 O 0.8365(2) 0.4572(2) 0.8170(2) 0.0680(13) Uani 1 1 d . . . . .
O5 O 0.8943(2) 0.5556(2) 0.8227(2) 0.0643(13) Uani 1 1 d . . . . .
O6 O 0.91724(18) 0.47288(18) 0.7084(2) 0.0523(11) Uani 1 1 d . . . . .
O7 O 0.9650(2) 0.3715(2) 0.7043(2) 0.0728(15) Uani 1 1 d . . . . .
O8 O 0.98670(19) 0.6174(2) 0.7151(2) 0.0633(13) Uani 1 1 d . . . . .
O9 O 0.9604(2) 0.7043(2) 0.6463(2) 0.0657(13) Uani 1 1 d . . . . .
O10 O 0.8248(2) 0.78986(19) 0.6297(2) 0.0703(14) Uani 1 1 d . . . . .
O11 O 0.73983(19) 0.78113(19) 0.5500(2) 0.0674(14) Uani 1 1 d . U . . .
O12 O 0.84956(18) 0.69532(19) 0.5242(2) 0.0501(11) Uani 1 1 d . . . . .
O13 O 0.8644(2) 0.7099(2) 0.4173(2) 0.0692(14) Uani 1 1 d . . . . .
O14 O 0.63654(17) 0.65630(17) 0.52684(19) 0.0474(11) Uani 1 1 d . . . . .
O15 O 0.46587(19) 0.33963(18) 0.5282(2) 0.0649(14) Uani 1 1 d . . . . .
O16 O 0.65103(18) 0.56517(19) 0.4152(2) 0.0533(11) Uani 1 1 d . . . . .
O17 O 0.45756(19) 0.4582(2) 0.6185(2) 0.0607(12) Uani 1 1 d D . . . .
O18 O 0.67850(18) 0.44448(17) 0.5063(2) 0.0466(10) Uani 1 1 d . . . . .
O19 O 0.57965(19) 0.39972(19) 0.4640(2) 0.0614(13) Uani 1 1 d . . . . .
O20 O 0.7299(2) 0.33071(19) 0.6052(2) 0.0625(13) Uani 1 1 d . . . . .
O21 O 0.6351(3) 0.2744(2) 0.5821(3) 0.111(2) Uani 1 1 d . . . . .
O22 O 0.70369(19) 0.42588(18) 0.7127(2) 0.0512(11) Uani 1 1 d . . . . .
O23 O 0.5978(2) 0.4013(3) 0.7328(3) 0.107(2) Uani 1 1 d . . . . .
O24 O 0.8304(2) 0.34758(19) 0.7052(2) 0.0676(14) Uani 1 1 d D . . . .
H24D H 0.8734(11) 0.3429(14) 0.710(3) 0.101 Uiso 1 1 d D U . . .
H24E H 0.812(3) 0.3373(15) 0.6679(18) 0.101 Uiso 1 1 d D U . . .
O25 O 0.7298(2) 0.6861(2) 0.4242(2) 0.0679(13) Uani 1 1 d D . . . .
H25D H 0.712(3) 0.6490(18) 0.4103(12) 0.102 Uiso 1 1 d D U . . .
H25E H 0.7704(13) 0.692(3) 0.4105(11) 0.102 Uiso 1 1 d D U . . .
O26 O 0.78959(17) 0.55206(17) 0.71351(18) 0.0404(10) Uani 1 1 d . . . . .
O27 O 0.85745(18) 0.68111(18) 0.73645(19) 0.0517(11) Uani 1 1 d . . . . .
H27 H 0.8899 0.7036 0.7534 0.062 Uiso 1 1 calc R U . . .
O28 O 0.75691(16) 0.65640(16) 0.62772(19) 0.0408(10) Uani 1 1 d . . . . .
O29 O 0.86672(16) 0.58625(17) 0.62248(18) 0.0404(10) Uani 1 1 d . . . . .
O30 O 0.75756(16) 0.57508(16) 0.52812(18) 0.0377(9) Uani 1 1 d . . . . .
O31 O 0.79164(16) 0.46740(16) 0.61599(18) 0.0383(10) Uani 1 1 d . . . . .
O32 O 0.5598(2) 0.5543(3) 0.6825(3) 0.1059(19) Uani 1 1 d D . . . .
H32J H 0.539(3) 0.5895(19) 0.695(2) 0.159 Uiso 1 1 d D U . . .
H32H H 0.530(3) 0.522(2) 0.6722(10) 0.159 Uiso 1 1 d D U . . .
O33 O 0.9378(3) 0.7639(2) 0.8037(3) 0.0817(16) Uani 1 1 d D . . . .
H33A H 0.909(3) 0.774(3) 0.833(3) 0.123 Uiso 1 1 d D U . . .
H33B H 0.955(2) 0.799(2) 0.786(2) 0.123 Uiso 1 1 d D U . . .


_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
Co1 O29 1.899(3) . ?
Co1 O30 1.902(4) . ?
Co1 O26 1.902(4) . ?
Co1 O28 1.903(3) . ?
Co1 O1 1.906(3) . ?
Co1 O31 1.910(3) . ?
Co2 O4 2.021(5) . ?
Co2 O24 2.034(4) . ?
Co2 O26 2.117(3) . ?
Co2 O22 2.135(4) . ?
Co2 O31 2.146(4) . ?
Co2 O6 2.150(4) . ?
Co3 O8 1.987(4) . ?
Co3 O5 2.002(5) . ?
Co3 O26 2.113(3) . ?
Co3 O6 2.118(4) . ?
Co3 O29 2.151(4) . ?
Co3 O27 2.224(4) . ?
Co4 O9 1.998(4) . ?
Co4 O10 2.009(4) . ?
Co4 O12 2.118(4) . ?
Co4 O28 2.122(3) . ?
Co4 O29 2.146(3) . ?
Co4 O27 2.204(4) . ?
Co5 O11 2.017(4) . ?
Co5 O25 2.069(5) . ?
Co5 O14 2.099(3) . ?
Co5 O28 2.126(4) . ?
Co5 O12 2.135(4) . ?
Co5 O30 2.146(3) . ?
Co6 O2 2.000(3) . ?
Co6 O16 2.048(4) . ?
Co6 O1 2.099(3) . ?
Co6 O14 2.127(4) . ?
Co6 O30 2.153(3) . ?
Co6 O18 2.181(3) . ?
Co7 O20 2.074(4) . ?
Co7 O18 2.096(4) . ?
Co7 O1 2.099(3) . ?
Co7 O31 2.106(3) . ?
Co7 O3 2.116(3) . ?
Co7 O22 2.117(4) . ?
Co8 O2 2.049(3) 3_666 ?
Co8 O2 2.050(3) . ?
Co8 O15 2.060(4) . ?
Co8 O17 2.110(4) . ?
Co8 O19 2.112(4) . ?
Co8 O3 2.118(3) . ?
C1 O4 1.254(7) . ?
C1 O5 1.276(7) . ?
C1 C2 1.523(10) . ?
C2 C4' 1.491(10) . ?
C2 C4 1.492(8) . ?
C2 C3' 1.494(10) . ?
C2 C3 1.497(8) . ?
C2 H2 0.9800 . ?
C2 H2' 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3' H3'1 0.9600 . ?
C3' H3'2 0.9600 . ?
C3' H3'3 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4' H4'1 0.9600 . ?
C4' H4'2 0.9600 . ?
C4' H4'3 0.9600 . ?
C5 O7 1.240(7) . ?
C5 O6 1.285(7) . ?
C5 C6' 1.508(14) . ?
C5 C6 1.527(12) . ?
C6 C7 1.523(13) . ?
C6 C8 1.533(13) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6' C8' 1.504(15) . ?
C6' C7' 1.524(14) . ?
C6' H6' 0.9800 . ?
C7' H7'1 0.9600 . ?
C7' H7'2 0.9600 . ?
C7' H7'3 0.9600 . ?
C8' H8'1 0.9600 . ?
C8' H8'2 0.9600 . ?
C8' H8'3 0.9600 . ?
C9 O9 1.264(7) . ?
C9 O8 1.264(7) . ?
C9 C10 1.545(9) . ?
C10 C12 1.422(10) . ?
C10 C11' 1.441(15) . ?
C10 C11 1.451(13) . ?
C10 H10 0.9800 . ?
C10 H10' 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O10 1.244(7) . ?
C13 O11 1.268(8) . ?
C13 C14 1.558(11) . ?
C13 C14' 1.584(17) . ?
C14 C15 1.500(14) . ?
C14 C16 1.526(12) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14' C15' 1.495(17) . ?
C14' C16' 1.519(17) . ?
C14' H14' 0.9800 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17 O13 1.233(7) . ?
C17 O12 1.286(7) . ?
C17 C18 1.533(8) . ?
C18 C19 1.460(10) . ?
C18 C20 1.502(10) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O15 1.231(6) 3_666 ?
C21 O14 1.292(6) . ?
C21 C22 1.531(8) . ?
C22 C24 1.425(11) . ?
C22 C23 1.498(11) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O17 1.240(7) 3_666 ?
C25 O16 1.270(7) . ?
C25 C26 1.512(10) . ?
C26 C28' 1.470(12) . ?
C26 C28 1.520(17) . ?
C26 C27 1.515(12) . ?
C26 H26 0.9800 . ?
C26 H26' 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29 O19 1.236(7) . ?
C29 O18 1.294(7) . ?
C29 C30 1.494(11) . ?
C29 C30' 1.490(17) . ?
C30 C31 1.449(12) . ?
C30 C32 1.473(12) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30' C31' 1.455(16) . ?
C30' C32' 1.461(16) . ?
C30' H30' 0.9800 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C33 O21 1.223(7) . ?
C33 O20 1.263(7) . ?
C33 C34 1.534(16) . ?
C33 C34' 1.538(14) . ?
C34 C35 1.57(2) . ?
C34 C36 1.57(3) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C34' C36' 1.57(3) . ?
C34' C35' 1.57(2) . ?
C34' H34' 0.9800 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37 O23 1.240(7) . ?
C37 O22 1.266(8) . ?
C37 C38 1.505(10) . ?
C38 C39 1.447(10) . ?
C38 C40 1.537(11) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C43 1.522(7) . ?
C41 C44 1.532(8) . ?
C41 C42 1.537(8) . ?
C41 C45 1.540(8) . ?
C42 O26 1.420(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 O27 1.442(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 O28 1.428(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C49 1.498(7) . ?
C46 C47 1.532(7) . ?
C46 C50 1.536(8) . ?
C46 C48 1.546(7) . ?
C47 O29 1.430(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 O30 1.438(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O31 1.438(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.31(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N1 1.01(2) . ?
O1 H1 0.8300 . ?
O2 Co8 2.049(3) 3_666 ?
O2 H2A 0.8300 . ?
O3 H3D 0.8500 . ?
O3 H3E 0.8500 . ?
O15 C21 1.231(6) 3_666 ?
O17 C25 1.240(7) 3_666 ?
O24 H24D 0.842(19) . ?
O24 H24E 0.843(19) . ?
O25 H25D 0.854(19) . ?
O25 H25E 0.862(19) . ?
O27 H27 0.8300 . ?
O32 H32J 0.855(19) . ?
O32 H32H 0.887(15) . ?
O33 H33A 0.86(2) . ?
O33 H33B 0.854(19) . ?

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
O29 Co1 O30 94.08(15) . . ?
O29 Co1 O26 84.02(15) . . ?
O30 Co1 O26 177.48(14) . . ?
O29 Co1 O28 84.58(14) . . ?
O30 Co1 O28 85.57(15) . . ?
O26 Co1 O28 92.59(16) . . ?
O29 Co1 O1 176.47(16) . . ?
O30 Co1 O1 83.92(14) . . ?
O26 Co1 O1 98.06(15) . . ?
O28 Co1 O1 98.14(14) . . ?
O29 Co1 O31 93.28(14) . . ?
O30 Co1 O31 95.96(15) . . ?
O26 Co1 O31 85.82(15) . . ?
O28 Co1 O31 177.46(14) . . ?
O1 Co1 O31 84.05(13) . . ?
O4 Co2 O24 101.30(18) . . ?
O4 Co2 O26 89.82(16) . . ?
O24 Co2 O26 168.68(17) . . ?
O4 Co2 O22 105.04(17) . . ?
O24 Co2 O22 89.15(15) . . ?
O26 Co2 O22 89.98(13) . . ?
O4 Co2 O31 163.44(15) . . ?
O24 Co2 O31 93.71(16) . . ?
O26 Co2 O31 75.00(13) . . ?
O22 Co2 O31 81.93(14) . . ?
O4 Co2 O6 84.41(16) . . ?
O24 Co2 O6 91.61(16) . . ?
O26 Co2 O6 87.36(14) . . ?
O22 Co2 O6 170.18(16) . . ?
O31 Co2 O6 88.26(14) . . ?
O8 Co3 O5 104.78(18) . . ?
O8 Co3 O26 162.30(16) . . ?
O5 Co3 O26 90.35(16) . . ?
O8 Co3 O6 100.78(16) . . ?
O5 Co3 O6 89.29(16) . . ?
O26 Co3 O6 88.31(13) . . ?
O8 Co3 O29 91.74(16) . . ?
O5 Co3 O29 163.47(15) . . ?
O26 Co3 O29 73.24(13) . . ?
O6 Co3 O29 88.22(14) . . ?
O8 Co3 O27 85.85(16) . . ?
O5 Co3 O27 94.15(16) . . ?
O26 Co3 O27 83.92(13) . . ?
O6 Co3 O27 171.52(13) . . ?
O29 Co3 O27 86.29(14) . . ?
O9 Co4 O10 103.18(17) . . ?
O9 Co4 O12 101.62(17) . . ?
O10 Co4 O12 89.54(18) . . ?
O9 Co4 O28 162.37(16) . . ?
O10 Co4 O28 91.26(15) . . ?
O12 Co4 O28 88.39(14) . . ?
O9 Co4 O29 92.13(15) . . ?
O10 Co4 O29 164.69(15) . . ?
O12 Co4 O29 87.37(14) . . ?
O28 Co4 O29 73.67(12) . . ?
O9 Co4 O27 84.65(17) . . ?
O10 Co4 O27 94.34(17) . . ?
O12 Co4 O27 171.70(14) . . ?
O28 Co4 O27 84.20(14) . . ?
O29 Co4 O27 86.96(14) . . ?
O11 Co5 O25 101.62(18) . . ?
O11 Co5 O14 102.18(15) . . ?
O25 Co5 O14 88.44(16) . . ?
O11 Co5 O28 90.27(16) . . ?
O25 Co5 O28 167.92(16) . . ?
O14 Co5 O28 91.11(14) . . ?
O11 Co5 O12 84.97(15) . . ?
O25 Co5 O12 91.09(16) . . ?
O14 Co5 O12 172.79(14) . . ?
O28 Co5 O12 87.84(14) . . ?
O11 Co5 O30 163.59(16) . . ?
O25 Co5 O30 93.49(16) . . ?
O14 Co5 O30 84.45(13) . . ?
O28 Co5 O30 74.46(14) . . ?
O12 Co5 O30 88.39(13) . . ?
O2 Co6 O16 107.45(15) . . ?
O2 Co6 O1 88.06(14) . . ?
O16 Co6 O1 163.87(14) . . ?
O2 Co6 O14 94.03(14) . . ?
O16 Co6 O14 88.88(15) . . ?
O1 Co6 O14 94.52(14) . . ?
O2 Co6 O30 161.17(15) . . ?
O16 Co6 O30 91.20(14) . . ?
O1 Co6 O30 73.56(13) . . ?
O14 Co6 O30 83.62(13) . . ?
O2 Co6 O18 92.99(14) . . ?
O16 Co6 O18 92.18(15) . . ?
O1 Co6 O18 82.40(14) . . ?
O14 Co6 O18 172.23(13) . . ?
O30 Co6 O18 88.67(13) . . ?
O20 Co7 O18 97.64(16) . . ?
O20 Co7 O1 165.14(14) . . ?
O18 Co7 O1 84.44(13) . . ?
O20 Co7 O31 90.33(14) . . ?
O18 Co7 O31 93.83(14) . . ?
O1 Co7 O31 74.84(12) . . ?
O20 Co7 O3 91.83(15) . . ?
O18 Co7 O3 88.58(14) . . ?
O1 Co7 O3 102.94(13) . . ?
O31 Co7 O3 176.52(16) . . ?
O20 Co7 O22 89.52(16) . . ?
O18 Co7 O22 172.32(14) . . ?
O1 Co7 O22 87.92(14) . . ?
O31 Co7 O22 83.33(15) . . ?
O3 Co7 O22 93.97(15) . . ?
O2 Co8 O2 82.03(13) 3_666 . ?
O2 Co8 O15 90.95(14) 3_666 . ?
O2 Co8 O15 172.95(15) . . ?
O2 Co8 O17 97.33(15) 3_666 . ?
O2 Co8 O17 90.00(16) . . ?
O15 Co8 O17 91.54(17) . . ?
O2 Co8 O19 90.66(16) 3_666 . ?
O2 Co8 O19 91.57(15) . . ?
O15 Co8 O19 87.86(17) . . ?
O17 Co8 O19 171.99(15) . . ?
O2 Co8 O3 175.93(16) 3_666 . ?
O2 Co8 O3 96.39(13) . . ?
O15 Co8 O3 90.57(14) . . ?
O17 Co8 O3 86.39(15) . . ?
O19 Co8 O3 85.63(16) . . ?
O4 C1 O5 125.6(7) . . ?
O4 C1 C2 117.6(7) . . ?
O5 C1 C2 116.8(7) . . ?
C4' C2 C3' 115.3(16) . . ?
C4 C2 C3 112.8(12) . . ?
C4' C2 C1 109.5(12) . . ?
C4 C2 C1 112.5(9) . . ?
C3' C2 C1 106.2(11) . . ?
C3 C2 C1 115.9(9) . . ?
C4 C2 H2 104.8 . . ?
C3 C2 H2 104.8 . . ?
C1 C2 H2 104.8 . . ?
C4' C2 H2' 108.6 . . ?
C3' C2 H2' 108.6 . . ?
C1 C2 H2' 108.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3' H3'1 109.5 . . ?
C2 C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2 C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4' H4'1 109.5 . . ?
C2 C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C2 C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
O7 C5 O6 122.6(6) . . ?
O7 C5 C6' 118.6(10) . . ?
O6 C5 C6' 116.0(11) . . ?
O7 C5 C6 118.9(8) . . ?
O6 C5 C6 117.1(8) . . ?
C7 C6 C5 104.7(11) . . ?
C7 C6 C8 112.4(14) . . ?
C5 C6 C8 116.4(11) . . ?
C7 C6 H6 107.7 . . ?
C5 C6 H6 107.7 . . ?
C8 C6 H6 107.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6' C8' 105.2(16) . . ?
C5 C6' C7' 115.4(13) . . ?
C8' C6' C7' 109.7(19) . . ?
C5 C6' H6' 108.8 . . ?
C8' C6' H6' 108.8 . . ?
C7' C6' H6' 108.8 . . ?
C6' C7' H7'1 109.5 . . ?
C6' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C6' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
C6' C8' H8'1 109.5 . . ?
C6' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C6' C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
O9 C9 O8 126.2(6) . . ?
O9 C9 C10 116.2(7) . . ?
O8 C9 C10 117.5(7) . . ?
C12 C10 C11' 111.8(16) . . ?
C12 C10 C11 131.5(10) . . ?
C12 C10 C9 116.0(7) . . ?
C11' C10 C9 113.5(12) . . ?
C11 C10 C9 112.2(10) . . ?
C12 C10 H10 91.8 . . ?
C11 C10 H10 91.8 . . ?
C9 C10 H10 91.8 . . ?
C12 C10 H10' 104.7 . . ?
C11' C10 H10' 104.7 . . ?
C9 C10 H10' 104.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11' H11D 109.5 . . ?
C10 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O10 C13 O11 127.1(6) . . ?
O10 C13 C14 114.3(8) . . ?
O11 C13 C14 118.6(8) . . ?
O10 C13 C14' 116.0(13) . . ?
O11 C13 C14' 112.3(13) . . ?
C15 C14 C16 104.4(13) . . ?
C15 C14 C13 109.5(11) . . ?
C16 C14 C13 113.2(10) . . ?
C15 C14 H14 109.9 . . ?
C16 C14 H14 109.9 . . ?
C13 C14 H14 109.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15' C14' C16' 93(3) . . ?
C15' C14' C13 93.2(19) . . ?
C16' C14' C13 115(2) . . ?
C15' C14' H14' 116.9 . . ?
C16' C14' H14' 116.9 . . ?
C13 C14' H14' 116.9 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14' C16' H16D 109.5 . . ?
C14' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O13 C17 O12 124.0(6) . . ?
O13 C17 C18 118.8(7) . . ?
O12 C17 C18 117.2(6) . . ?
C19 C18 C20 109.6(7) . . ?
C19 C18 C17 113.1(7) . . ?
C20 C18 C17 109.8(7) . . ?
C19 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C17 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O15 C21 O14 123.9(5) 3_666 . ?
O15 C21 C22 118.0(5) 3_666 . ?
O14 C21 C22 118.0(5) . . ?
C24 C22 C23 111.8(9) . . ?
C24 C22 C21 109.4(7) . . ?
C23 C22 C21 110.1(7) . . ?
C24 C22 H22 108.5 . . ?
C23 C22 H22 108.5 . . ?
C21 C22 H22 108.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O17 C25 O16 125.6(7) 3_666 . ?
O17 C25 C26 118.6(6) 3_666 . ?
O16 C25 C26 115.9(6) . . ?
C28' C26 C25 120.1(8) . . ?
C25 C26 C28 111.7(12) . . ?
C28' C26 C27 94.9(8) . . ?
C25 C26 C27 104.9(8) . . ?
C28 C26 C27 121.4(14) . . ?
C25 C26 H26 105.9 . . ?
C28 C26 H26 105.9 . . ?
C27 C26 H26 105.9 . . ?
C28' C26 H26' 111.8 . . ?
C25 C26 H26' 111.8 . . ?
C27 C26 H26' 111.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28' H28D 109.5 . . ?
C26 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
O19 C29 O18 124.7(6) . . ?
O19 C29 C30 117.8(8) . . ?
O18 C29 C30 117.4(8) . . ?
O19 C29 C30' 120.4(17) . . ?
O18 C29 C30' 114.8(18) . . ?
C31 C30 C32 116.0(10) . . ?
C31 C30 C29 115.0(10) . . ?
C32 C30 C29 115.3(10) . . ?
C31 C30 H30 102.5 . . ?
C32 C30 H30 102.5 . . ?
C29 C30 H30 102.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31' C30' C32' 126(3) . . ?
C31' C30' C29 116(2) . . ?
C32' C30' C29 109.5(19) . . ?
C31' C30' H30' 99.3 . . ?
C32' C30' H30' 99.3 . . ?
C29 C30' H30' 99.3 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C30' C32' H32D 109.5 . . ?
C30' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C30' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
O21 C33 O20 122.7(6) . . ?
O21 C33 C34 116.7(16) . . ?
O20 C33 C34 120.3(16) . . ?
O21 C33 C34' 122.0(10) . . ?
O20 C33 C34' 114.7(11) . . ?
C33 C34 C35 114(3) . . ?
C33 C34 C36 106.1(18) . . ?
C35 C34 C36 125(4) . . ?
C33 C34 H34 103.2 . . ?
C35 C34 H34 103.2 . . ?
C36 C34 H34 103.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34' C36' 107.7(18) . . ?
C33 C34' C35' 102(2) . . ?
C36' C34' C35' 85(2) . . ?
C33 C34' H34' 118.7 . . ?
C36' C34' H34' 118.7 . . ?
C35' C34' H34' 118.7 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C34' C36' H36D 109.5 . . ?
C34' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C34' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
O23 C37 O22 121.0(7) . . ?
O23 C37 C38 117.9(7) . . ?
O22 C37 C38 121.1(7) . . ?
C39 C38 C37 109.7(8) . . ?
C39 C38 C40 113.3(9) . . ?
C37 C38 C40 112.7(7) . . ?
C39 C38 H38 106.9 . . ?
C37 C38 H38 106.9 . . ?
C40 C38 H38 106.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C44 113.1(5) . . ?
C43 C41 C42 111.9(5) . . ?
C44 C41 C42 111.6(5) . . ?
C43 C41 C45 105.6(5) . . ?
C44 C41 C45 107.5(5) . . ?
C42 C41 C45 106.8(5) . . ?
O26 C42 C41 114.1(5) . . ?
O26 C42 H42A 108.7 . . ?
C41 C42 H42A 108.7 . . ?
O26 C42 H42B 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
O27 C43 C41 113.0(5) . . ?
O27 C43 H43A 109.0 . . ?
C41 C43 H43A 109.0 . . ?
O27 C43 H43B 109.0 . . ?
C41 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
O28 C44 C41 114.1(5) . . ?
O28 C44 H44A 108.7 . . ?
C41 C44 H44A 108.7 . . ?
O28 C44 H44B 108.7 . . ?
C41 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C49 C46 C47 110.7(5) . . ?
C49 C46 C50 107.3(5) . . ?
C47 C46 C50 108.0(4) . . ?
C49 C46 C48 113.1(4) . . ?
C47 C46 C48 111.0(4) . . ?
C50 C46 C48 106.4(5) . . ?
O29 C47 C46 113.5(4) . . ?
O29 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
O29 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
O30 C48 C46 112.8(5) . . ?
O30 C48 H48A 109.0 . . ?
C46 C48 H48A 109.0 . . ?
O30 C48 H48B 109.0 . . ?
C46 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
O31 C49 C46 114.2(4) . . ?
O31 C49 H49A 108.7 . . ?
C46 C49 H49A 108.7 . . ?
O31 C49 H49B 108.7 . . ?
C46 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N1 C52 C51 172(3) . . ?
Co1 O1 Co6 102.05(16) . . ?
Co1 O1 Co7 100.73(14) . . ?
Co6 O1 Co7 97.15(14) . . ?
Co1 O1 H1 117.8 . . ?
Co6 O1 H1 117.8 . . ?
Co7 O1 H1 117.8 . . ?
Co6 O2 Co8 109.78(17) . 3_666 ?
Co6 O2 Co8 124.56(17) . . ?
Co8 O2 Co8 97.97(13) 3_666 . ?
Co6 O2 H2A 107.8 . . ?
Co8 O2 H2A 107.8 3_666 . ?
Co8 O2 H2A 107.8 . . ?
Co7 O3 Co8 120.03(17) . . ?
Co7 O3 H3D 107.3 . . ?
Co8 O3 H3D 107.3 . . ?
Co7 O3 H3E 107.3 . . ?
Co8 O3 H3E 107.3 . . ?
H3D O3 H3E 106.9 . . ?
C1 O4 Co2 130.4(5) . . ?
C1 O5 Co3 125.8(4) . . ?
C5 O6 Co3 137.6(4) . . ?
C5 O6 Co2 127.3(4) . . ?
Co3 O6 Co2 90.17(15) . . ?
C9 O8 Co3 128.9(4) . . ?
C9 O9 Co4 129.4(4) . . ?
C13 O10 Co4 125.3(4) . . ?
C13 O11 Co5 129.4(4) . . ?
C17 O12 Co4 138.5(4) . . ?
C17 O12 Co5 128.1(4) . . ?
Co4 O12 Co5 90.18(17) . . ?
C21 O14 Co5 130.7(4) . . ?
C21 O14 Co6 122.5(3) . . ?
Co5 O14 Co6 96.55(14) . . ?
C21 O15 Co8 139.6(4) 3_666 . ?
C25 O16 Co6 128.8(4) . . ?
C25 O17 Co8 127.2(4) 3_666 . ?
C29 O18 Co7 126.9(4) . . ?
C29 O18 Co6 117.0(3) . . ?
Co7 O18 Co6 94.76(15) . . ?
C29 O19 Co8 127.3(4) . . ?
C33 O20 Co7 128.2(4) . . ?
C37 O22 Co7 127.1(4) . . ?
C37 O22 Co2 136.5(5) . . ?
Co7 O22 Co2 96.46(18) . . ?
Co2 O24 H24D 106.3(19) . . ?
Co2 O24 H24E 106.9(19) . . ?
H24D O24 H24E 116(4) . . ?
Co5 O25 H25D 108.4(19) . . ?
Co5 O25 H25E 106.7(19) . . ?
H25D O25 H25E 112(4) . . ?
C42 O26 Co1 117.4(3) . . ?
C42 O26 Co3 120.6(3) . . ?
Co1 O26 Co3 102.02(16) . . ?
C42 O26 Co2 120.4(3) . . ?
Co1 O26 Co2 100.24(16) . . ?
Co3 O26 Co2 91.24(13) . . ?
C43 O27 Co4 122.9(4) . . ?
C43 O27 Co3 121.4(4) . . ?
Co4 O27 Co3 89.51(14) . . ?
C43 O27 H27 107.0 . . ?
Co4 O27 H27 107.0 . . ?
Co3 O27 H27 107.0 . . ?
C44 O28 Co1 116.8(3) . . ?
C44 O28 Co4 121.2(3) . . ?
Co1 O28 Co4 101.22(15) . . ?
C44 O28 Co5 121.9(3) . . ?
Co1 O28 Co5 100.29(16) . . ?
Co4 O28 Co5 90.30(14) . . ?
C47 O29 Co1 116.0(3) . . ?
C47 O29 Co4 120.7(3) . . ?
Co1 O29 Co4 100.51(15) . . ?
C47 O29 Co3 121.3(3) . . ?
Co1 O29 Co3 100.71(16) . . ?
Co4 O29 Co3 93.03(14) . . ?
C48 O30 Co1 116.1(3) . . ?
C48 O30 Co5 121.2(3) . . ?
Co1 O30 Co5 99.65(15) . . ?
C48 O30 Co6 120.6(3) . . ?
Co1 O30 Co6 100.27(15) . . ?
Co5 O30 Co6 94.42(13) . . ?
C49 O31 Co1 115.2(3) . . ?
C49 O31 Co7 118.7(3) . . ?
Co1 O31 Co7 100.38(14) . . ?
C49 O31 Co2 122.9(3) . . ?
Co1 O31 Co2 98.94(16) . . ?
Co7 O31 Co2 96.48(15) . . ?
H32J O32 H32H 110(4) . . ?
H33A O33 H33B 113(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O32 0.83 2.04 2.796(6) 151.5 .
O2 H2A O32 0.83 2.27 3.029(7) 151.4 .
O3 H3D O23 0.85 1.83 2.577(6) 145.3 .
O3 H3E O21 0.85 1.78 2.558(6) 151.5 .
O24 H24D O7 0.842(19) 1.88(3) 2.665(6) 154(4) .
O24 H24E O20 0.843(19) 1.99(3) 2.754(5) 151(5) .
O25 H25D O16 0.854(19) 2.04(2) 2.844(5) 155(3) .
O25 H25E O13 0.862(19) 1.86(2) 2.677(6) 157(3) .
O27 H27 O33 0.83 1.80 2.596(6) 161.5 .
O32 H32H O17 0.887(15) 2.135(15) 2.992(6) 162(2) .
O32 H32J N1 0.855(19) 2.07(2) 2.819(16) 146(5) .
O33 H33A O13 0.86(2) 1.99(3) 2.834(7) 165(8) 4_576
O33 H33B O7 0.854(19) 2.124(19) 2.862(6) 145(4) 2_756

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.087

# start Validation Reply Form
_vrf_PLAT242_v_4239_sd_v1_sq     
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C22 Check 
RESPONSE: Enhanced thermal motion of methyl groups on the cluster surface 
compared to thermal motion of the atoms inside the cluster.
;
_vrf_PLAT910_v_4239_sd_v1_sq     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         24 Note  
RESPONSE: Some reflections at low diffraction angles were missed due to the 
shadow of the beam-stop.
;


####################################################################### 
# 
# 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_v_6016_sq
_database_code_depnum_ccdc_archive 'CCDC 2363563'
loop_
_audit_author_name
_audit_author_address
'Victor Ch. Kravtsov'
;Institute of Applied Physics, Moldova State University
Moldova
;
_audit_update_record             
;
2024-06-18 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H213 Co16 N O66'
_chemical_formula_weight         3500.64

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.5755(6)
_cell_length_b                   19.8822(9)
_cell_length_c                   20.6464(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.644(3)
_cell_angle_gamma                90
_cell_volume                     8009.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5342
_cell_measurement_theta_min      3.1420
_cell_measurement_theta_max      27.4290

_exptl_crystal_description       prizm
_exptl_crystal_colour            light-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             3632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.690
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            26859
_diffrn_reflns_av_unetI/netI     0.1035
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.943
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14469
_reflns_number_gt                7734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0954P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14469
_refine_ls_number_parameters     974
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2143
_refine_ls_wR_factor_gt          0.1782
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.77226(4) 0.56095(4) 0.62282(4) 0.0365(2) Uani 1 1 d . . . . .
Co2 Co 0.81371(5) 0.44429(5) 0.71653(5) 0.0501(3) Uani 1 1 d D . . . .
Co3 Co 0.89625(5) 0.57309(5) 0.72702(5) 0.0508(3) Uani 1 1 d . . . . .
Co4 Co 0.85713(5) 0.69335(5) 0.63486(5) 0.0505(3) Uani 1 1 d . . . . .
Co5 Co 0.73832(4) 0.68326(5) 0.53358(5) 0.0474(3) Uani 1 1 d D . . . .
Co6 Co 0.64881(4) 0.55197(4) 0.51841(4) 0.0400(2) Uani 1 1 d . . . . .
Co7 Co 0.69218(4) 0.42755(4) 0.60637(4) 0.0431(3) Uani 1 1 d . . . . .
Co8 Co 0.51479(4) 0.43134(4) 0.53388(5) 0.0483(3) Uani 1 1 d . . . . .
C1 C 0.8732(4) 0.4972(5) 0.8450(4) 0.072(2) Uani 1 1 d D . . . .
C2 C 0.8824(10) 0.4858(13) 0.9186(7) 0.129(4) Uani 0.500(10) 1 d D U P A 1
H2 H 0.9240 0.5106 0.9336 0.155 Uiso 0.500(10) 1 calc R U P A 1
C3 C 0.8275(13) 0.5167(14) 0.9514(11) 0.143(5) Uani 0.500(10) 1 d D U P A 1
H3A H 0.8211 0.5622 0.9367 0.215 Uiso 0.500(10) 1 calc R U P A 1
H3B H 0.7859 0.4917 0.9418 0.215 Uiso 0.500(10) 1 calc R U P A 1
H3C H 0.8393 0.5164 0.9975 0.215 Uiso 0.500(10) 1 calc R U P A 1
C4 C 0.8952(13) 0.4165(10) 0.9386(10) 0.132(4) Uani 0.500(10) 1 d D U P A 1
H4A H 0.9317 0.3983 0.9157 0.198 Uiso 0.500(10) 1 calc R U P A 1
H4B H 0.9077 0.4150 0.9845 0.198 Uiso 0.500(10) 1 calc R U P A 1
H4C H 0.8544 0.3903 0.9288 0.198 Uiso 0.500(10) 1 calc R U P A 1
C2' C 0.8870(14) 0.4879(17) 0.9184(8) 0.129(4) Uani 0.500(10) 1 d D U P A 2
H2' H 0.8728 0.5310 0.9359 0.155 Uiso 0.500(10) 1 calc R U P A 2
C3' C 0.8360(13) 0.4373(13) 0.9455(11) 0.135(5) Uani 0.500(10) 1 d D U P A 2
H3'1 H 0.7906 0.4461 0.9262 0.202 Uiso 0.500(10) 1 calc R U P A 2
H3'2 H 0.8491 0.3922 0.9352 0.202 Uiso 0.500(10) 1 calc R U P A 2
H3'3 H 0.8368 0.4422 0.9918 0.202 Uiso 0.500(10) 1 calc R U P A 2
C4' C 0.9553(11) 0.4844(12) 0.9395(10) 0.136(5) Uani 0.500(10) 1 d D U P A 2
H4'1 H 0.9600 0.4785 0.9858 0.204 Uiso 0.500(10) 1 calc R U P A 2
H4'2 H 0.9760 0.4470 0.9190 0.204 Uiso 0.500(10) 1 calc R U P A 2
H4'3 H 0.9777 0.5252 0.9283 0.204 Uiso 0.500(10) 1 calc R U P A 2
C5 C 0.9718(4) 0.4322(4) 0.7090(4) 0.065(2) Uani 1 1 d . . . . .
C6 C 1.0403(5) 0.4631(5) 0.7260(6) 0.109(4) Uani 1 1 d . . . . .
H6 H 1.0376 0.5099 0.7110 0.131 Uiso 1 1 calc R U . . .
C7 C 1.0983(5) 0.4313(6) 0.6950(6) 0.142(5) Uani 1 1 d . . . . .
H7A H 1.1031 0.3854 0.7091 0.214 Uiso 1 1 calc R U . . .
H7B H 1.1399 0.4553 0.7072 0.214 Uiso 1 1 calc R U . . .
H7C H 1.0893 0.4325 0.6486 0.214 Uiso 1 1 calc R U . . .
C8 C 1.0526(6) 0.4650(9) 0.7983(7) 0.221(9) Uani 1 1 d . U . . .
H8A H 1.0239 0.4987 0.8154 0.331 Uiso 1 1 calc R U . . .
H8B H 1.0998 0.4757 0.8101 0.331 Uiso 1 1 calc R U . . .
H8C H 1.0421 0.4219 0.8158 0.331 Uiso 1 1 calc R U . . .
C9 C 0.9998(4) 0.6730(4) 0.6928(4) 0.061(2) Uani 1 1 d . . . . .
C10 C 1.0693(4) 0.7045(5) 0.7095(5) 0.089(3) Uani 1 1 d . . . . .
H10 H 1.0585 0.7354 0.7442 0.107 Uiso 1 1 calc R U . . .
C11 C 1.1166(6) 0.6636(7) 0.7428(8) 0.198(8) Uani 1 1 d . . . . .
H11A H 1.1062 0.6604 0.7874 0.297 Uiso 1 1 calc R U . . .
H11B H 1.1616 0.6823 0.7409 0.297 Uiso 1 1 calc R U . . .
H11C H 1.1150 0.6197 0.7236 0.297 Uiso 1 1 calc R U . . .
C12 C 1.0912(5) 0.7513(6) 0.6623(6) 0.136(5) Uani 1 1 d . . . . .
H12A H 1.0958 0.7283 0.6220 0.204 Uiso 1 1 calc R U . . .
H12B H 1.1345 0.7704 0.6778 0.204 Uiso 1 1 calc R U . . .
H12C H 1.0578 0.7865 0.6556 0.204 Uiso 1 1 calc R U . . .
C13 C 0.7733(5) 0.8127(4) 0.6015(5) 0.072(2) Uani 1 1 d . . . . .
C14 C 0.7619(6) 0.8870(5) 0.6061(7) 0.103(3) Uani 1 1 d D . . . .
H14 H 0.7762 0.8977 0.6516 0.124 Uiso 0.440(14) 1 calc R U P B 1
H14' H 0.8062 0.9090 0.6025 0.124 Uiso 0.560(14) 1 calc R U P B 2
C15 C 0.6903(11) 0.9130(15) 0.5966(18) 0.155(8) Uani 0.440(14) 1 d D U P B 1
H15A H 0.6903 0.9559 0.5754 0.232 Uiso 0.440(14) 1 calc R U P B 1
H15B H 0.6718 0.9177 0.6380 0.232 Uiso 0.440(14) 1 calc R U P B 1
H15C H 0.6627 0.8820 0.5701 0.232 Uiso 0.440(14) 1 calc R U P B 1
C16 C 0.8135(13) 0.9202(12) 0.5692(14) 0.166(9) Uani 0.440(14) 1 d D U P B 1
H16A H 0.8254 0.9628 0.5886 0.249 Uiso 0.440(14) 1 calc R U P B 1
H16B H 0.7951 0.9269 0.5251 0.249 Uiso 0.440(14) 1 calc R U P B 1
H16C H 0.8536 0.8924 0.5696 0.249 Uiso 0.440(14) 1 calc R U P B 1
C15' C 0.7137(15) 0.9134(11) 0.5527(12) 0.155(8) Uani 0.560(14) 1 d D U P B 2
H15D H 0.7098 0.9613 0.5569 0.233 Uiso 0.560(14) 1 calc R U P B 2
H15E H 0.6695 0.8931 0.5550 0.233 Uiso 0.560(14) 1 calc R U P B 2
H15F H 0.7308 0.9029 0.5116 0.233 Uiso 0.560(14) 1 calc R U P B 2
C16' C 0.7417(13) 0.9005(9) 0.6715(10) 0.158(8) Uani 0.560(14) 1 d D U P B 2
H16D H 0.7693 0.9363 0.6907 0.237 Uiso 0.560(14) 1 calc R U P B 2
H16E H 0.7483 0.8608 0.6976 0.237 Uiso 0.560(14) 1 calc R U P B 2
H16F H 0.6943 0.9134 0.6691 0.237 Uiso 0.560(14) 1 calc R U P B 2
C17 C 0.8793(4) 0.7179(4) 0.4856(4) 0.058(2) Uani 1 1 d . . . . .
C18 C 0.9504(5) 0.7501(6) 0.5007(4) 0.099(3) Uani 1 1 d . . . . .
H18 H 0.9600 0.7512 0.5480 0.119 Uiso 1 1 calc R U . . .
C19 C 1.0059(5) 0.7100(6) 0.4727(6) 0.129(4) Uani 1 1 d . . . . .
H19A H 1.0018 0.6636 0.4846 0.194 Uiso 1 1 calc R U . . .
H19B H 1.0499 0.7267 0.4894 0.194 Uiso 1 1 calc R U . . .
H19C H 1.0017 0.7140 0.4263 0.194 Uiso 1 1 calc R U . . .
C20 C 0.9503(7) 0.8217(7) 0.4761(9) 0.234(9) Uani 1 1 d . . . . .
H20A H 0.9380 0.8221 0.4302 0.351 Uiso 1 1 calc R U . . .
H20B H 0.9952 0.8408 0.4848 0.351 Uiso 1 1 calc R U . . .
H20C H 0.9177 0.8477 0.4978 0.351 Uiso 1 1 calc R U . . .
C21 C 0.5795(3) 0.6874(3) 0.5123(4) 0.058(2) Uani 1 1 d . . . . .
C22 C 0.5713(4) 0.7591(4) 0.5337(6) 0.097(4) Uani 1 1 d . . . . .
H22 H 0.6171 0.7790 0.5406 0.116 Uiso 1 1 calc R U . . .
C23 C 0.5395(8) 0.7600(7) 0.5979(8) 0.199(8) Uani 1 1 d . . . . .
H23A H 0.4925 0.7460 0.5915 0.298 Uiso 1 1 calc R U . . .
H23B H 0.5417 0.8047 0.6155 0.298 Uiso 1 1 calc R U . . .
H23C H 0.5642 0.7298 0.6276 0.298 Uiso 1 1 calc R U . . .
C24 C 0.5309(6) 0.8006(5) 0.4847(7) 0.177(7) Uani 1 1 d . . . . .
H24A H 0.5512 0.7980 0.4440 0.266 Uiso 1 1 calc R U . . .
H24B H 0.5308 0.8465 0.4991 0.266 Uiso 1 1 calc R U . . .
H24C H 0.4847 0.7842 0.4794 0.266 Uiso 1 1 calc R U . . .
C25 C 0.5993(4) 0.5638(4) 0.3761(4) 0.062(2) Uani 1 1 d D . . . .
C26 C 0.6177(4) 0.5837(6) 0.3076(4) 0.121(4) Uani 1 1 d D . . . .
H26 H 0.6676 0.5854 0.3067 0.145 Uiso 0.450(13) 1 calc R U P C 1
H26' H 0.6176 0.6330 0.3089 0.145 Uiso 0.550(13) 1 calc R U P C 2
C27 C 0.5869(12) 0.6556(9) 0.2924(10) 0.132(8) Uani 0.450(13) 1 d D U P C 1
H27A H 0.6057 0.6870 0.3243 0.198 Uiso 0.450(13) 1 calc R U P C 1
H27B H 0.5982 0.6696 0.2500 0.198 Uiso 0.450(13) 1 calc R U P C 1
H27C H 0.5380 0.6540 0.2934 0.198 Uiso 0.450(13) 1 calc R U P C 1
C28 C 0.5876(17) 0.5327(12) 0.2562(8) 0.154(9) Uani 0.450(13) 1 d D U P C 1
H28A H 0.5996 0.5461 0.2139 0.232 Uiso 0.450(13) 1 calc R U P C 1
H28B H 0.6058 0.4888 0.2662 0.232 Uiso 0.450(13) 1 calc R U P C 1
H28C H 0.5386 0.5316 0.2566 0.232 Uiso 0.450(13) 1 calc R U P C 1
C27' C 0.5675(10) 0.5680(13) 0.2518(7) 0.141(7) Uani 0.550(13) 1 d D U P C 2
H27D H 0.5852 0.5830 0.2122 0.211 Uiso 0.550(13) 1 calc R U P C 2
H27E H 0.5599 0.5203 0.2497 0.211 Uiso 0.550(13) 1 calc R U P C 2
H27F H 0.5250 0.5905 0.2574 0.211 Uiso 0.550(13) 1 calc R U P C 2
C28' C 0.6940(7) 0.5663(13) 0.2984(8) 0.173(12) Uani 0.550(13) 1 d D U P C 2
H28D H 0.7221 0.5783 0.3370 0.260 Uiso 0.550(13) 1 calc R U P C 2
H28E H 0.6982 0.5189 0.2906 0.260 Uiso 0.550(13) 1 calc R U P C 2
H28F H 0.7088 0.5909 0.2620 0.260 Uiso 0.550(13) 1 calc R U P C 2
C29 C 0.6423(4) 0.4136(3) 0.4630(4) 0.0526(18) Uani 1 1 d . . . . .
C30 C 0.6809(4) 0.3889(5) 0.4057(5) 0.090(3) Uani 1 1 d . . . . .
H30 H 0.7131 0.4244 0.3953 0.108 Uiso 1 1 calc R U . . .
C31 C 0.7215(6) 0.3299(6) 0.4286(6) 0.151(5) Uani 1 1 d . . . . .
H31A H 0.7468 0.3404 0.4691 0.227 Uiso 1 1 calc R U . . .
H31B H 0.7528 0.3182 0.3969 0.227 Uiso 1 1 calc R U . . .
H31C H 0.6913 0.2928 0.4346 0.227 Uiso 1 1 calc R U . . .
C32 C 0.6370(7) 0.3753(8) 0.3477(6) 0.202(8) Uani 1 1 d . . . . .
H32A H 0.6167 0.3316 0.3509 0.303 Uiso 1 1 calc R U . . .
H32B H 0.6635 0.3766 0.3106 0.303 Uiso 1 1 calc R U . . .
H32C H 0.6015 0.4087 0.3429 0.303 Uiso 1 1 calc R U . . .
C33 C 0.7023(5) 0.2779(4) 0.5852(4) 0.075(3) Uani 1 1 d . . . . .
C34 C 0.7441(6) 0.2120(6) 0.5904(8) 0.155(6) Uani 1 1 d . . . . .
H34 H 0.7597 0.2067 0.6364 0.185 Uiso 1 1 calc R U . . .
C35 C 0.8072(8) 0.2212(7) 0.5551(9) 0.229(9) Uani 1 1 d . . . . .
H35A H 0.7948 0.2230 0.5092 0.344 Uiso 1 1 calc R U . . .
H35B H 0.8378 0.1842 0.5646 0.344 Uiso 1 1 calc R U . . .
H35C H 0.8294 0.2624 0.5689 0.344 Uiso 1 1 calc R U . . .
C36 C 0.7096(9) 0.1556(7) 0.5730(13) 0.354(17) Uani 1 1 d . . . . .
H36A H 0.6785 0.1641 0.5360 0.531 Uiso 1 1 d R U . . .
H36B H 0.6848 0.1385 0.6081 0.531 Uiso 1 1 d R U . . .
H36C H 0.7425 0.1218 0.5622 0.531 Uiso 1 1 d R U . . .
C37 C 0.6608(4) 0.4061(4) 0.7462(4) 0.066(2) Uani 1 1 d . . . . .
C38 C 0.6793(5) 0.4043(6) 0.8194(5) 0.102(3) Uani 1 1 d . . . . .
H38 H 0.7173 0.4354 0.8303 0.122 Uiso 1 1 calc R U . . .
C39 C 0.7013(8) 0.3363(7) 0.8367(7) 0.205(8) Uani 1 1 d . . . . .
H39A H 0.7154 0.3137 0.7989 0.308 Uiso 1 1 calc R U . . .
H39B H 0.6640 0.3121 0.8533 0.308 Uiso 1 1 calc R U . . .
H39C H 0.7390 0.3381 0.8694 0.308 Uiso 1 1 calc R U . . .
C40 C 0.6185(7) 0.4244(8) 0.8575(5) 0.195(7) Uani 1 1 d . . . . .
H40A H 0.6175 0.4715 0.8616 0.292 Uiso 1 1 d R U . . .
H40B H 0.6225 0.4029 0.8992 0.292 Uiso 1 1 d R U . . .
H40C H 0.5761 0.4088 0.8340 0.292 Uiso 1 1 d R U . . .
C41 C 0.7346(4) 0.6525(4) 0.7493(4) 0.066(2) Uani 1 1 d . . . . .
C42 C 0.7431(4) 0.5745(4) 0.7544(4) 0.061(2) Uani 1 1 d . . . . .
H42A H 0.7574 0.5628 0.7991 0.073 Uiso 1 1 calc R U . . .
H42B H 0.6989 0.5535 0.7434 0.073 Uiso 1 1 calc R U . . .
C43 C 0.8007(4) 0.6908(4) 0.7776(4) 0.078(2) Uani 1 1 d . . . . .
H43A H 0.7917 0.7388 0.7774 0.094 Uiso 1 1 calc R U . . .
H43B H 0.8118 0.6770 0.8223 0.094 Uiso 1 1 calc R U . . .
C44 C 0.7102(3) 0.6732(3) 0.6801(3) 0.0502(17) Uani 1 1 d . . . . .
H44A H 0.6661 0.6523 0.6684 0.060 Uiso 1 1 calc R U . . .
H44B H 0.7037 0.7215 0.6788 0.060 Uiso 1 1 calc R U . . .
C45 C 0.6759(5) 0.6735(5) 0.7924(5) 0.089(3) Uani 1 1 d . . . . .
H45A H 0.6714 0.7220 0.7907 0.107 Uiso 1 1 calc R U . . .
H45B H 0.6332 0.6546 0.7732 0.107 Uiso 1 1 calc R U . . .
C46 C 0.6847(6) 0.6520(5) 0.8647(6) 0.129(4) Uani 1 1 d . . . . .
H46A H 0.6831 0.6038 0.8675 0.193 Uiso 1 1 calc R U . . .
H46B H 0.6485 0.6710 0.8874 0.193 Uiso 1 1 calc R U . . .
H46C H 0.7281 0.6677 0.8838 0.193 Uiso 1 1 calc R U . . .
C47 C 0.8624(3) 0.5099(3) 0.5311(3) 0.0462(17) Uani 1 1 d . . . . .
C48 C 0.8042(3) 0.5469(3) 0.4920(3) 0.0444(16) Uani 1 1 d . . . . .
H48A H 0.8237 0.5818 0.4662 0.053 Uiso 1 1 calc R U . . .
H48B H 0.7804 0.5154 0.4622 0.053 Uiso 1 1 calc R U . . .
C49 C 0.9034(3) 0.5572(3) 0.5769(3) 0.0472(17) Uani 1 1 d . . . . .
H49A H 0.9420 0.5326 0.5977 0.057 Uiso 1 1 calc R U . . .
H49B H 0.9217 0.5930 0.5515 0.057 Uiso 1 1 calc R U . . .
C50 C 0.8371(3) 0.4499(3) 0.5672(3) 0.0459(17) Uani 1 1 d . . . . .
H50A H 0.8133 0.4196 0.5362 0.055 Uiso 1 1 calc R U . . .
H50B H 0.8762 0.4259 0.5878 0.055 Uiso 1 1 calc R U . . .
C51 C 0.9123(3) 0.4835(4) 0.4817(3) 0.0584(19) Uani 1 1 d . . . . .
H51A H 0.9300 0.5221 0.4598 0.070 Uiso 1 1 calc R U . . .
H51B H 0.9508 0.4623 0.5063 0.070 Uiso 1 1 calc R U . . .
C52 C 0.8849(4) 0.4341(4) 0.4299(4) 0.088(3) Uani 1 1 d . . . . .
H52A H 0.9206 0.4229 0.4026 0.131 Uiso 1 1 calc R U . . .
H52B H 0.8473 0.4541 0.4042 0.131 Uiso 1 1 calc R U . . .
H52C H 0.8696 0.3940 0.4503 0.131 Uiso 1 1 calc R U . . .
C53 C 0.4497(15) 0.7334(11) 0.8091(12) 0.170(12) Uani 0.5 1 d . . P . .
H53A H 0.4577 0.7688 0.7789 0.254 Uiso 0.5 1 calc R U P . .
H53B H 0.4709 0.7448 0.8512 0.254 Uiso 0.5 1 calc R U P . .
H53C H 0.4013 0.7278 0.8117 0.254 Uiso 0.5 1 calc R U P . .
C54 C 0.4756(8) 0.6778(11) 0.7894(9) 0.088(6) Uani 0.5 1 d . . P . .
N1 N 0.4979(7) 0.6321(9) 0.7786(9) 0.136(9) Uani 0.5 1 d D . P . .
O1 O 0.67858(18) 0.53145(19) 0.61638(18) 0.0358(10) Uani 1 1 d . . . . .
H1 H 0.6534 0.5448 0.6442 0.043 Uiso 1 1 calc R U . . .
O2 O 0.55250(19) 0.52787(19) 0.5362(2) 0.0452(11) Uani 1 1 d . . . . .
H2A H 0.5447 0.5448 0.5716 0.054 Uiso 1 1 calc DR U . . .
O3 O 0.59075(19) 0.3901(2) 0.6013(2) 0.0500(12) Uani 1 1 d . . . . .
H3D H 0.5927 0.3482 0.5937 0.060 Uiso 1 1 calc R U . . .
H3E H 0.5765 0.3943 0.6389 0.060 Uiso 1 1 calc R U . . .
O4 O 0.8385(3) 0.4518(3) 0.8140(2) 0.0644(14) Uani 1 1 d . . . . .
O5 O 0.8958(3) 0.5506(3) 0.8212(3) 0.0721(16) Uani 1 1 d . . . . .
O6 O 0.9190(2) 0.4715(2) 0.7076(2) 0.0546(12) Uani 1 1 d . . . . .
O7 O 0.9672(3) 0.3714(3) 0.6965(3) 0.0787(17) Uani 1 1 d . . . . .
O8 O 0.9876(2) 0.6173(3) 0.7193(2) 0.0653(14) Uani 1 1 d . . . . .
O9 O 0.9579(2) 0.7050(3) 0.6542(3) 0.0694(15) Uani 1 1 d . . . . .
O10 O 0.8213(3) 0.7882(2) 0.6381(3) 0.0683(15) Uani 1 1 d . . . . .
O11 O 0.7364(2) 0.7809(2) 0.5595(3) 0.0681(15) Uani 1 1 d . . . . .
O12 O 0.8458(2) 0.6976(2) 0.5320(2) 0.0520(12) Uani 1 1 d . . . . .
O13 O 0.8592(3) 0.7130(3) 0.4267(3) 0.0755(16) Uani 1 1 d . . . . .
O14 O 0.6345(2) 0.6563(2) 0.5338(2) 0.0452(11) Uani 1 1 d . . . . .
O15 O 0.5320(2) 0.6615(2) 0.4785(3) 0.0629(14) Uani 1 1 d . . . . .
O16 O 0.6480(2) 0.5700(2) 0.4203(2) 0.0553(12) Uani 1 1 d . . . . .
O17 O 0.4598(2) 0.4532(2) 0.6150(2) 0.0632(14) Uani 1 1 d D . . . .
O18 O 0.6779(2) 0.44724(19) 0.5072(2) 0.0406(10) Uani 1 1 d . . . . .
O19 O 0.5802(2) 0.4031(2) 0.4622(2) 0.0582(13) Uani 1 1 d . . . . .
O20 O 0.7332(2) 0.3319(2) 0.5996(3) 0.0631(14) Uani 1 1 d . . . . .
O21 O 0.6391(3) 0.2746(3) 0.5730(3) 0.095(2) Uani 1 1 d . . . . .
O22 O 0.7070(2) 0.4222(2) 0.7084(2) 0.0522(12) Uani 1 1 d . . . . .
O23 O 0.6021(3) 0.3916(3) 0.7261(3) 0.092(2) Uani 1 1 d . . . . .
O24 O 0.8337(2) 0.3457(2) 0.6999(3) 0.0647(15) Uani 1 1 d D . . . .
H24D H 0.8772(10) 0.3422(15) 0.701(3) 0.097 Uiso 1 1 d D U . . .
H24E H 0.814(3) 0.3360(16) 0.664(2) 0.097 Uiso 1 1 d D U . . .
O25 O 0.7261(2) 0.6893(2) 0.4340(2) 0.0614(14) Uani 1 1 d D . . . .
H25D H 0.719(3) 0.6508(14) 0.4179(11) 0.074 Uiso 1 1 d D U . . .
H25E H 0.759(2) 0.710(3) 0.4198(11) 0.074 Uiso 1 1 d D U . . .
O26 O 0.7909(2) 0.5483(2) 0.7137(2) 0.0412(10) Uani 1 1 d . . . . .
O27 O 0.8581(2) 0.6772(2) 0.7404(2) 0.0545(12) Uani 1 1 d . . . . .
H27 H 0.8908 0.6992 0.7574 0.065 Uiso 1 1 calc R U . . .
O28 O 0.75685(19) 0.65481(19) 0.63236(19) 0.0381(10) Uani 1 1 d . . . . .
O29 O 0.75630(19) 0.57654(19) 0.53141(19) 0.0350(10) Uani 1 1 d . . . . .
O30 O 0.86637(19) 0.5864(2) 0.6258(2) 0.0412(10) Uani 1 1 d . . . . .
O31 O 0.79221(19) 0.4675(2) 0.61550(19) 0.0375(10) Uani 1 1 d . . . . .
O32 O 0.5610(3) 0.5483(4) 0.6823(3) 0.099(2) Uani 1 1 d D . . . .
H32J H 0.550(3) 0.569(3) 0.717(3) 0.148 Uiso 1 1 d D U . . .
H32H H 0.528(3) 0.520(3) 0.6708(9) 0.148 Uiso 1 1 d D U . . .
O33 O 0.9348(3) 0.7608(3) 0.8123(3) 0.094(2) Uani 1 1 d D . . . .
H33A H 0.904(2) 0.772(4) 0.838(2) 0.141 Uiso 1 1 d D U . . .
H33B H 0.969(3) 0.788(3) 0.817(4) 0.141 Uiso 1 1 d D U . . .


_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
Co1 O26 1.899(4) . ?
Co1 O28 1.903(4) . ?
Co1 O30 1.907(4) . ?
Co1 O31 1.907(4) . ?
Co1 O29 1.913(4) . ?
Co1 O1 1.920(4) . ?
Co2 O24 2.033(5) . ?
Co2 O4 2.037(5) . ?
Co2 O26 2.116(4) . ?
Co2 O22 2.127(4) . ?
Co2 O31 2.145(4) . ?
Co2 O6 2.153(5) . ?
Co3 O5 1.996(6) . ?
Co3 O8 2.011(5) . ?
Co3 O6 2.114(5) . ?
Co3 O26 2.117(4) . ?
Co3 O30 2.141(4) . ?
Co3 O27 2.226(5) . ?
Co4 O9 1.994(5) . ?
Co4 O10 2.015(5) . ?
Co4 O28 2.104(4) . ?
Co4 O12 2.120(5) . ?
Co4 O30 2.144(4) . ?
Co4 O27 2.201(5) . ?
Co5 O11 2.015(5) . ?
Co5 O25 2.054(5) . ?
Co5 O14 2.102(4) . ?
Co5 O28 2.119(4) . ?
Co5 O12 2.127(4) . ?
Co5 O29 2.152(4) . ?
Co6 O2 2.008(4) . ?
Co6 O16 2.056(5) . ?
Co6 O1 2.099(4) . ?
Co6 O14 2.121(4) . ?
Co6 O29 2.156(4) . ?
Co6 O18 2.176(4) . ?
Co7 O20 2.074(4) . ?
Co7 O18 2.081(4) . ?
Co7 O1 2.095(4) . ?
Co7 O22 2.105(5) . ?
Co7 O31 2.107(4) . ?
Co7 O3 2.115(4) . ?
Co8 O2 2.044(4) 3_666 ?
Co8 O2 2.055(4) . ?
Co8 O15 2.067(5) 3_666 ?
Co8 O17 2.108(5) . ?
Co8 O19 2.109(5) . ?
Co8 O3 2.118(4) . ?
C1 O5 1.264(9) . ?
C1 O4 1.272(9) . ?
C1 C2' 1.530(16) . ?
C1 C2 1.533(16) . ?
C2 C3 1.452(16) . ?
C2 C4 1.455(19) . ?
C2' C4' 1.37(4) . ?
C2' C3' 1.55(4) . ?
C5 O7 1.237(8) . ?
C5 O6 1.294(8) . ?
C5 C6 1.493(11) . ?
C6 C7 1.489(14) . ?
C6 C8 1.492(15) . ?
C9 O9 1.268(9) . ?
C9 O8 1.267(9) . ?
C9 C10 1.512(10) . ?
C10 C11 1.373(13) . ?
C10 C12 1.438(13) . ?
C13 O10 1.255(9) . ?
C13 O11 1.254(9) . ?
C13 C14 1.498(11) . ?
C14 C16' 1.461(15) . ?
C14 C16 1.471(17) . ?
C14 C15 1.492(16) . ?
C14 C15' 1.489(14) . ?
C17 O13 1.251(8) . ?
C17 O12 1.268(8) . ?
C17 C18 1.541(10) . ?
C18 C19 1.502(13) . ?
C18 C20 1.511(16) . ?
C21 O15 1.231(7) . ?
C21 O14 1.288(7) . ?
C21 C22 1.506(10) . ?
C22 C24 1.482(13) . ?
C22 C23 1.509(16) . ?
C25 O17 1.232(8) 3_666 ?
C25 O16 1.271(8) . ?
C25 C26 1.540(12) . ?
C26 C27' 1.485(14) . ?
C26 C28 1.550(14) . ?
C26 C28' 1.561(14) . ?
C26 C27 1.572(14) . ?
C29 O19 1.233(8) . ?
C29 O18 1.288(7) . ?
C29 C30 1.536(11) . ?
C30 C32 1.443(13) . ?
C30 C31 1.473(13) . ?
C33 O20 1.255(8) . ?
C33 O21 1.244(9) . ?
C33 C34 1.544(12) . ?
C34 C36 1.343(16) . ?
C34 C35 1.495(19) . ?
C37 O23 1.225(8) . ?
C37 O22 1.283(9) . ?
C37 C38 1.526(11) . ?
C38 C39 1.455(15) . ?
C38 C40 1.532(14) . ?
C41 C44 1.526(9) . ?
C41 C42 1.563(10) . ?
C41 C45 1.567(11) . ?
C41 C43 1.572(10) . ?
C42 O26 1.407(8) . ?
C43 O27 1.437(9) . ?
C44 O28 1.443(7) . ?
C45 C46 1.549(12) . ?
C47 C49 1.516(8) . ?
C47 C50 1.513(9) . ?
C47 C48 1.530(8) . ?
C47 C51 1.558(9) . ?
C48 O29 1.420(7) . ?
C49 O30 1.414(7) . ?
C50 O31 1.425(7) . ?
C51 C52 1.516(9) . ?
C53 C54 1.30(2) . ?
C54 N1 1.04(2) . ?
O2 Co8 2.044(4) 3_666 ?
O15 Co8 2.066(5) 3_666 ?
O17 C25 1.232(8) 3_666 ?

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
O26 Co1 O28 92.68(17) . . ?
O26 Co1 O30 84.03(17) . . ?
O28 Co1 O30 84.11(17) . . ?
O26 Co1 O31 85.73(17) . . ?
O28 Co1 O31 177.09(16) . . ?
O30 Co1 O31 93.30(17) . . ?
O26 Co1 O29 177.65(16) . . ?
O28 Co1 O29 85.90(16) . . ?
O30 Co1 O29 93.95(17) . . ?
O31 Co1 O29 95.61(16) . . ?
O26 Co1 O1 97.68(17) . . ?
O28 Co1 O1 98.52(16) . . ?
O30 Co1 O1 176.77(17) . . ?
O31 Co1 O1 84.11(16) . . ?
O29 Co1 O1 84.40(16) . . ?
O24 Co2 O4 101.8(2) . . ?
O24 Co2 O26 168.74(19) . . ?
O4 Co2 O26 89.33(18) . . ?
O24 Co2 O22 89.32(18) . . ?
O4 Co2 O22 104.28(19) . . ?
O26 Co2 O22 89.75(16) . . ?
O24 Co2 O31 93.92(18) . . ?
O4 Co2 O31 163.22(18) . . ?
O26 Co2 O31 74.84(15) . . ?
O22 Co2 O31 81.57(16) . . ?
O24 Co2 O6 91.68(19) . . ?
O4 Co2 O6 85.06(19) . . ?
O26 Co2 O6 87.36(16) . . ?
O22 Co2 O6 170.20(18) . . ?
O31 Co2 O6 88.63(16) . . ?
O5 Co3 O8 104.4(2) . . ?
O5 Co3 O6 89.3(2) . . ?
O8 Co3 O6 101.5(2) . . ?
O5 Co3 O26 89.6(2) . . ?
O8 Co3 O26 162.74(19) . . ?
O6 Co3 O26 88.34(16) . . ?
O5 Co3 O30 163.04(19) . . ?
O8 Co3 O30 92.45(18) . . ?
O6 Co3 O30 88.72(17) . . ?
O26 Co3 O30 73.48(15) . . ?
O5 Co3 O27 93.4(2) . . ?
O8 Co3 O27 85.01(19) . . ?
O6 Co3 O27 172.03(16) . . ?
O26 Co3 O27 84.20(16) . . ?
O30 Co3 O27 86.47(16) . . ?
O9 Co4 O10 103.0(2) . . ?
O9 Co4 O28 162.37(19) . . ?
O10 Co4 O28 90.86(18) . . ?
O9 Co4 O12 102.6(2) . . ?
O10 Co4 O12 89.3(2) . . ?
O28 Co4 O12 88.20(16) . . ?
O9 Co4 O30 92.51(18) . . ?
O10 Co4 O30 164.44(18) . . ?
O28 Co4 O30 73.84(15) . . ?
O12 Co4 O30 87.39(16) . . ?
O9 Co4 O27 83.7(2) . . ?
O10 Co4 O27 94.5(2) . . ?
O28 Co4 O27 84.51(16) . . ?
O12 Co4 O27 171.82(16) . . ?
O30 Co4 O27 87.02(16) . . ?
O11 Co5 O25 101.9(2) . . ?
O11 Co5 O14 101.86(18) . . ?
O25 Co5 O14 89.00(18) . . ?
O11 Co5 O28 90.44(19) . . ?
O25 Co5 O28 167.38(18) . . ?
O14 Co5 O28 91.15(16) . . ?
O11 Co5 O12 85.14(19) . . ?
O25 Co5 O12 90.69(19) . . ?
O14 Co5 O12 172.91(17) . . ?
O28 Co5 O12 87.61(16) . . ?
O11 Co5 O29 164.23(19) . . ?
O25 Co5 O29 92.44(17) . . ?
O14 Co5 O29 84.78(15) . . ?
O28 Co5 O29 75.01(15) . . ?
O12 Co5 O29 88.16(16) . . ?
O2 Co6 O16 106.79(17) . . ?
O2 Co6 O1 88.24(15) . . ?
O16 Co6 O1 164.31(16) . . ?
O2 Co6 O14 93.95(16) . . ?
O16 Co6 O14 89.23(18) . . ?
O1 Co6 O14 94.32(16) . . ?
O2 Co6 O29 162.37(17) . . ?
O16 Co6 O29 90.75(16) . . ?
O1 Co6 O29 74.46(14) . . ?
O14 Co6 O29 84.20(15) . . ?
O2 Co6 O18 92.77(15) . . ?
O16 Co6 O18 92.49(17) . . ?
O1 Co6 O18 82.07(15) . . ?
O14 Co6 O18 172.27(15) . . ?
O29 Co6 O18 88.24(15) . . ?
O20 Co7 O18 97.39(18) . . ?
O20 Co7 O1 164.58(17) . . ?
O18 Co7 O1 84.46(15) . . ?
O20 Co7 O22 89.88(19) . . ?
O18 Co7 O22 172.06(16) . . ?
O1 Co7 O22 87.68(16) . . ?
O20 Co7 O31 89.43(17) . . ?
O18 Co7 O31 93.85(16) . . ?
O1 Co7 O31 75.17(15) . . ?
O22 Co7 O31 82.97(16) . . ?
O20 Co7 O3 92.34(18) . . ?
O18 Co7 O3 88.09(16) . . ?
O1 Co7 O3 103.03(15) . . ?
O22 Co7 O3 94.84(17) . . ?
O31 Co7 O3 177.19(17) . . ?
O2 Co8 O2 81.69(16) 3_666 . ?
O2 Co8 O15 90.76(16) 3_666 3_666 ?
O2 Co8 O15 172.43(17) . 3_666 ?
O2 Co8 O17 97.98(18) 3_666 . ?
O2 Co8 O17 89.71(18) . . ?
O15 Co8 O17 91.9(2) 3_666 . ?
O2 Co8 O19 90.12(18) 3_666 . ?
O2 Co8 O19 91.57(18) . . ?
O15 Co8 O19 87.91(19) 3_666 . ?
O17 Co8 O19 171.90(18) . . ?
O2 Co8 O3 175.42(17) 3_666 . ?
O2 Co8 O3 96.57(15) . . ?
O15 Co8 O3 90.93(16) 3_666 . ?
O17 Co8 O3 86.23(18) . . ?
O19 Co8 O3 85.68(18) . . ?
O5 C1 O4 126.2(8) . . ?
O5 C1 C2' 116.6(14) . . ?
O4 C1 C2' 117.1(14) . . ?
O5 C1 C2 119.5(12) . . ?
O4 C1 C2 114.1(12) . . ?
C3 C2 C4 112.5(18) . . ?
C3 C2 C1 111.6(16) . . ?
C4 C2 C1 115.2(17) . . ?
C4' C2' C1 114(2) . . ?
C4' C2' C3' 119(2) . . ?
C1 C2' C3' 111.6(19) . . ?
O7 C5 O6 122.8(7) . . ?
O7 C5 C6 120.0(7) . . ?
O6 C5 C6 117.2(7) . . ?
C7 C6 C5 115.2(9) . . ?
C7 C6 C8 112.0(9) . . ?
C5 C6 C8 108.4(10) . . ?
O9 C9 O8 125.1(7) . . ?
O9 C9 C10 117.4(8) . . ?
O8 C9 C10 117.5(7) . . ?
C11 C10 C12 119.8(11) . . ?
C11 C10 C9 115.3(9) . . ?
C12 C10 C9 115.1(8) . . ?
O10 C13 O11 125.7(7) . . ?
O10 C13 C14 116.9(8) . . ?
O11 C13 C14 117.4(8) . . ?
C16 C14 C15 117(2) . . ?
C16' C14 C15' 114.7(18) . . ?
C16' C14 C13 107.2(11) . . ?
C16 C14 C13 107.2(13) . . ?
C15 C14 C13 118.5(15) . . ?
C15' C14 C13 112.9(13) . . ?
O13 C17 O12 124.6(6) . . ?
O13 C17 C18 115.9(7) . . ?
O12 C17 C18 119.5(7) . . ?
C19 C18 C20 110.7(10) . . ?
C19 C18 C17 111.8(9) . . ?
C20 C18 C17 110.3(9) . . ?
O15 C21 O14 124.5(6) . . ?
O15 C21 C22 118.0(6) . . ?
O14 C21 C22 117.3(6) . . ?
C24 C22 C21 113.0(9) . . ?
C24 C22 C23 111.0(10) . . ?
C21 C22 C23 109.3(9) . . ?
O17 C25 O16 125.3(7) 3_666 . ?
O17 C25 C26 120.0(6) 3_666 . ?
O16 C25 C26 114.6(7) . . ?
C27' C26 C25 118.0(11) . . ?
C28 C26 C25 110.9(11) . . ?
C27' C26 C28' 116.0(12) . . ?
C25 C26 C28' 110.6(9) . . ?
C28 C26 C27 109.8(13) . . ?
C25 C26 C27 107.7(9) . . ?
O19 C29 O18 125.0(7) . . ?
O19 C29 C30 118.8(6) . . ?
O18 C29 C30 116.1(6) . . ?
C32 C30 C31 112.7(9) . . ?
C32 C30 C29 113.8(8) . . ?
C31 C30 C29 107.1(9) . . ?
O20 C33 O21 123.0(7) . . ?
O20 C33 C34 117.8(8) . . ?
O21 C33 C34 118.8(8) . . ?
C36 C34 C35 113.0(16) . . ?
C36 C34 C33 116.0(11) . . ?
C35 C34 C33 108.4(12) . . ?
O23 C37 O22 122.7(7) . . ?
O23 C37 C38 118.1(8) . . ?
O22 C37 C38 119.2(7) . . ?
C39 C38 C40 110.1(10) . . ?
C39 C38 C37 107.8(10) . . ?
C40 C38 C37 111.7(8) . . ?
C44 C41 C42 110.8(6) . . ?
C44 C41 C45 105.8(6) . . ?
C42 C41 C45 107.7(6) . . ?
C44 C41 C43 113.8(7) . . ?
C42 C41 C43 112.1(6) . . ?
C45 C41 C43 106.2(7) . . ?
O26 C42 C41 113.5(6) . . ?
O27 C43 C41 111.4(6) . . ?
O28 C44 C41 113.8(5) . . ?
C46 C45 C41 116.3(8) . . ?
C49 C47 C50 111.1(6) . . ?
C49 C47 C48 111.4(5) . . ?
C50 C47 C48 112.3(5) . . ?
C49 C47 C51 106.9(5) . . ?
C50 C47 C51 107.7(5) . . ?
C48 C47 C51 107.2(6) . . ?
O29 C48 C47 113.3(5) . . ?
O30 C49 C47 115.1(5) . . ?
O31 C50 C47 113.3(5) . . ?
C52 C51 C47 118.4(6) . . ?
N1 C54 C53 174(3) . . ?
Co1 O1 Co7 100.36(16) . . ?
Co1 O1 Co6 101.34(17) . . ?
Co7 O1 Co6 97.13(16) . . ?
Co6 O2 Co8 109.69(19) . 3_666 ?
Co6 O2 Co8 124.0(2) . . ?
Co8 O2 Co8 98.31(16) 3_666 . ?
Co8 O3 Co7 120.16(19) . . ?
C1 O4 Co2 128.6(5) . . ?
C1 O5 Co3 126.6(5) . . ?
C5 O6 Co3 138.9(5) . . ?
C5 O6 Co2 127.9(5) . . ?
Co3 O6 Co2 90.33(18) . . ?
C9 O8 Co3 128.1(5) . . ?
C9 O9 Co4 130.3(5) . . ?
C13 O10 Co4 126.0(5) . . ?
C13 O11 Co5 130.2(5) . . ?
C17 O12 Co4 138.6(5) . . ?
C17 O12 Co5 128.8(5) . . ?
Co4 O12 Co5 90.10(18) . . ?
C21 O14 Co5 131.1(4) . . ?
C21 O14 Co6 122.3(4) . . ?
Co5 O14 Co6 96.28(16) . . ?
C21 O15 Co8 138.7(5) . 3_666 ?
C25 O16 Co6 129.5(5) . . ?
C25 O17 Co8 127.4(5) 3_666 . ?
C29 O18 Co7 128.3(4) . . ?
C29 O18 Co6 116.2(4) . . ?
Co7 O18 Co6 95.21(16) . . ?
C29 O19 Co8 126.8(5) . . ?
C33 O20 Co7 128.2(5) . . ?
C37 O22 Co7 125.1(5) . . ?
C37 O22 Co2 137.7(5) . . ?
Co7 O22 Co2 97.11(19) . . ?
C42 O26 Co1 117.2(4) . . ?
C42 O26 Co2 119.6(4) . . ?
Co1 O26 Co2 100.35(18) . . ?
C42 O26 Co3 121.7(4) . . ?
Co1 O26 Co3 101.79(18) . . ?
Co2 O26 Co3 91.26(16) . . ?
C43 O27 Co4 123.9(5) . . ?
C43 O27 Co3 121.7(4) . . ?
Co4 O27 Co3 89.34(16) . . ?
C44 O28 Co1 115.7(4) . . ?
C44 O28 Co4 122.1(3) . . ?
Co1 O28 Co4 101.79(17) . . ?
C44 O28 Co5 121.4(4) . . ?
Co1 O28 Co5 100.28(17) . . ?
Co4 O28 Co5 90.75(15) . . ?
C48 O29 Co1 115.8(3) . . ?
C48 O29 Co5 122.6(3) . . ?
Co1 O29 Co5 98.81(16) . . ?
C48 O29 Co6 121.2(3) . . ?
Co1 O29 Co6 99.54(17) . . ?
Co5 O29 Co6 93.80(15) . . ?
C49 O30 Co1 114.7(3) . . ?
C49 O30 Co3 122.0(4) . . ?
Co1 O30 Co3 100.69(18) . . ?
C49 O30 Co4 121.5(4) . . ?
Co1 O30 Co4 100.25(18) . . ?
Co3 O30 Co4 93.19(16) . . ?
C50 O31 Co1 115.9(4) . . ?
C50 O31 Co7 117.8(3) . . ?
Co1 O31 Co7 100.35(17) . . ?
C50 O31 Co2 123.0(3) . . ?
Co1 O31 Co2 99.08(17) . . ?
Co7 O31 Co2 96.52(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O32 0.83 2.03 2.788(7) 151.1 .
O2 H2A O32 0.83 2.28 3.036(8) 150.8 .
O3 H3D O21 0.85 1.79 2.569(7) 151.3 .
O3 H3E O23 0.85 1.83 2.568(7) 144.2 .
O24 H24D O7 0.853(19) 1.87(3) 2.671(7) 157(4) .
O24 H24E O20 0.841(19) 1.97(3) 2.752(6) 154(5) .
O25 H25D O16 0.841(18) 2.13(4) 2.823(6) 140(5) .
O25 H25E O13 0.841(19) 1.95(4) 2.664(7) 142(5) .
O27 H27 O33 0.83 1.83 2.618(6) 156.9 .
O32 H32J N1 0.864(18) 2.110(19) 2.940(15) 161(7) .
O32 H32H O17 0.887(16) 2.141(15) 2.999(7) 163(3) .
O33 H33A O13 0.866(18) 2.118(19) 2.934(8) 157(6) 4_576
O33 H33B O7 0.857(18) 2.109(18) 2.934(8) 161(7) 2_756

_refine_diff_density_max         1.013
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.102

# start Validation Reply Form
_vrf_PLAT213_v_6016_sq           
;
PROBLEM: Atom C36             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Enhanced thermal motion of methyl group of isobutyl group 
on the cluster surface compared to thermal motion of the atom they is bonded 
perpendicula to this bond and banana shape of corresponding electron density.
;
_vrf_PLAT220_v_6016_sq           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.9 Ratio 
RESPONSE: Enhanced thermal motion of methyl groups on the cluster surface 
compared to thermal motion of the atoms inside the cluster.
;
_vrf_PLAT234_v_6016_sq           
;
PROBLEM: Large Hirshfeld Difference C14      --C15      .       0.26 Ang.  
RESPONSE: Enhanced thermal motion of methyl groups on the cluster surface 
compared to thermal motion of the atoms inside the cluster.
;
_vrf_PLAT242_v_6016_sq           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C34 Check 
RESPONSE: Enhanced thermal motion of methyl group on the cluster surface 
compared to thermal motion of the atoms inside the cluster.
;
_vrf_PLAT910_v_6016_sq           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note  
RESPONSE: Some reflections at low diffraction angles were missed due to the 
shadow of the beam-stop.
;


