#------------------------------------------------------------------------------
#$Date: 2022-11-11 04:22:00 +0200 (Fri, 11 Nov 2022) $
#$Revision: 279226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/58/7245801.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245801
loop_
_publ_author_name
'Umar, Q.'
'Huang, Y.'
'Nazeer, A.'
'Yin, H.'
'Zhang, J. C.'
'Luo, M.'
'Meng, X. G.'
_publ_section_title
;
 Synthesis, characterization and anticancer activities of Zn2+, Cu2+, Co2+
 and Ni2+ complexes involving chiral amino alcohols
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              32119
_journal_page_last               32128
_journal_paper_doi               10.1039/D2RA05576G
_journal_volume                  12
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C36 H98 Co3 N6 O17.5'
_chemical_formula_weight         1071.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-03-12 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.2870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5160(11)
_cell_length_b                   13.4214(6)
_cell_length_c                   17.9973(6)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.448
_cell_measurement_theta_min      4.566
_cell_volume                     5589.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41240
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.283
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
; 
 Flack x determined using 2839 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.039(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10402
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0754P)²+4.6289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7493
_reflns_number_total             10402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05576g2.cif
_cod_data_source_block           mo_dd21001_0m
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C36 H98 Co3 N6 O17.50'
_cod_database_code               7245801
_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. 
;
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.912
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 0.32423(4) 0.51571(7) 0.45408(5) 0.0404(2) Uani 1 1 d . . . . .
Co2 Co 0.35897(4) 0.51911(10) 0.60966(5) 0.0416(2) Uani 1 1 d . . . . .
Co3 Co 0.39849(4) 0.52826(8) 0.76473(5) 0.0476(3) Uani 1 1 d . . . . .
O1 O 0.2874(2) 0.4553(4) 0.5217(3) 0.0445(12) Uani 1 1 d . . . . .
H1 H 0.2889 0.3824 0.5211 0.053 Uiso 1 1 calc R U . . .
O2 O 0.3334(2) 0.6298(4) 0.5202(3) 0.0428(12) Uani 1 1 d . . . . .
H2D H 0.2964 0.6608 0.5165 0.051 Uiso 1 1 calc R U . . .
O3 O 0.3960(2) 0.4697(4) 0.5277(3) 0.0450(13) Uani 1 1 d . . . . .
H3D H 0.4287 0.5113 0.5272 0.054 Uiso 1 1 calc R U . . .
O4 O 0.4307(2) 0.5814(4) 0.6908(3) 0.0479(13) Uani 1 1 d . . . . .
H4 H 0.4661 0.5461 0.6925 0.057 Uiso 1 1 calc R U . . .
O5 O 0.3256(2) 0.5726(4) 0.6948(3) 0.0491(13) Uani 1 1 d . . . . .
H5 H 0.3221 0.6453 0.6937 0.059 Uiso 1 1 calc R U . . .
O6 O 0.3844(2) 0.4115(4) 0.7014(3) 0.0506(14) Uani 1 1 d . . . . .
H6 H 0.3520 0.3716 0.7057 0.061 Uiso 1 1 calc R U . . .
N1 N 0.2481(3) 0.5552(5) 0.3873(3) 0.0464(16) Uani 1 1 d . . . . .
H1D H 0.2432 0.6265 0.3916 0.056 Uiso 1 1 calc R U . . .
H1E H 0.2432 0.5398 0.3329 0.056 Uiso 1 1 calc R U . . .
N2 N 0.3632(3) 0.5922(5) 0.3949(4) 0.0487(16) Uani 1 1 d . . . . .
H2A H 0.4032 0.5714 0.4089 0.058 Uiso 1 1 calc R U . . .
H2B H 0.3445 0.5816 0.3389 0.058 Uiso 1 1 calc R U . . .
N3 N 0.3227(3) 0.3921(5) 0.3973(4) 0.0486(16) Uani 1 1 d . . . . .
H3A H 0.2961 0.3453 0.4080 0.058 Uiso 1 1 calc R U . . .
H3B H 0.3102 0.4046 0.3411 0.058 Uiso 1 1 calc R U . . .
N4 N 0.4149(3) 0.6574(5) 0.8152(4) 0.0562(18) Uani 1 1 d . . . . .
H4A H 0.3798 0.6969 0.8014 0.067 Uiso 1 1 calc R U . . .
H4B H 0.4291 0.6492 0.8720 0.067 Uiso 1 1 calc R U . . .
N5 N 0.3573(3) 0.4784(6) 0.8324(4) 0.0585(19) Uani 1 1 d . . . . .
H5D H 0.3556 0.4062 0.8304 0.070 Uiso 1 1 calc R U . . .
H5E H 0.3768 0.4986 0.8864 0.070 Uiso 1 1 calc R U . . .
N6 N 0.4720(3) 0.4681(5) 0.8256(4) 0.0510(16) Uani 1 1 d . . . . .
H6D H 0.5033 0.5000 0.8131 0.061 Uiso 1 1 calc R U . . .
H6E H 0.4786 0.4764 0.8815 0.061 Uiso 1 1 calc R U . . .
C1 C 0.2303(3) 0.4927(6) 0.5013(4) 0.052(2) Uani 1 1 d . . . . .
H1A H 0.2306 0.5578 0.5249 0.062 Uiso 1 1 calc R U . . .
H1B H 0.2069 0.4484 0.5210 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2045(3) 0.5007(6) 0.4123(4) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.2012 0.4332 0.3906 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1448(4) 0.5490(7) 0.3820(5) 0.064(2) Uani 1 1 d . . . . .
H3 H 0.1476 0.6154 0.4056 0.077 Uiso 1 1 calc R U . . .
C4 C 0.1257(4) 0.5615(8) 0.2925(6) 0.075(3) Uani 1 1 d . . . . .
H4C H 0.1465 0.6158 0.2797 0.112 Uiso 1 1 calc R U . . .
H4D H 0.0850 0.5753 0.2725 0.112 Uiso 1 1 calc R U . . .
H4E H 0.1336 0.5013 0.2691 0.112 Uiso 1 1 calc R U . . .
C5 C 0.1012(4) 0.4910(9) 0.4048(8) 0.097(4) Uani 1 1 d . . . . .
H5A H 0.1075 0.4211 0.3997 0.145 Uiso 1 1 calc R U . . .
H5B H 0.0632 0.5086 0.3711 0.145 Uiso 1 1 calc R U . . .
H5C H 0.1049 0.5058 0.4584 0.145 Uiso 1 1 calc R U . . .
C6 C 0.3723(4) 0.6980(6) 0.5032(5) 0.053(2) Uani 1 1 d . . . . .
H6A H 0.4120 0.6780 0.5304 0.063 Uiso 1 1 calc R U . . .
H6B H 0.3667 0.7644 0.5206 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3601(4) 0.6973(6) 0.4141(5) 0.048(2) Uani 1 1 d . . . . .
H7 H 0.3200 0.7191 0.3890 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3988(5) 0.7665(8) 0.3851(6) 0.075(3) Uani 1 1 d . . . . .
H8 H 0.4387 0.7422 0.4050 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3773(8) 0.7626(11) 0.2954(9) 0.144(7) Uani 1 1 d . . . . .
H9A H 0.3886 0.7005 0.2783 0.216 Uiso 1 1 calc R U . . .
H9B H 0.3939 0.8167 0.2752 0.216 Uiso 1 1 calc R U . . .
H9C H 0.3360 0.7681 0.2761 0.216 Uiso 1 1 calc R U . . .
C10 C 0.3976(9) 0.8668(11) 0.4060(11) 0.170(9) Uani 1 1 d . . . . .
H10A H 0.3885 0.9075 0.3597 0.256 Uiso 1 1 calc R U . . .
H10B H 0.4347 0.8855 0.4420 0.256 Uiso 1 1 calc R U . . .
H10C H 0.3687 0.8761 0.4307 0.256 Uiso 1 1 calc R U . . .
C11 C 0.4043(4) 0.3681(6) 0.5128(5) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.3837 0.3259 0.5384 0.067 Uiso 1 1 calc R U . . .
H11B H 0.4450 0.3515 0.5335 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3814(4) 0.3513(6) 0.4240(5) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.4054 0.3884 0.3994 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3816(7) 0.2347(12) 0.4021(9) 0.146(5) Uani 1 1 d . U . . .
H13 H 0.3546 0.1975 0.4213 0.175 Uiso 1 1 calc R U . . .
C14 C 0.3617(7) 0.2327(12) 0.3114(9) 0.152(6) Uani 1 1 d . U . . .
H14A H 0.3203 0.2365 0.2908 0.228 Uiso 1 1 calc R U . . .
H14B H 0.3743 0.1718 0.2942 0.228 Uiso 1 1 calc R U . . .
H14C H 0.3780 0.2884 0.2928 0.228 Uiso 1 1 calc R U . . .
C15 C 0.4408(8) 0.1921(15) 0.4347(12) 0.180(7) Uani 1 1 d . U . . .
H15A H 0.4688 0.2430 0.4370 0.271 Uiso 1 1 calc R U . . .
H15B H 0.4451 0.1388 0.4015 0.271 Uiso 1 1 calc R U . . .
H15C H 0.4467 0.1669 0.4867 0.271 Uiso 1 1 calc R U . . .
C16 C 0.4406(4) 0.6857(6) 0.7027(5) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.4057 0.7221 0.6748 0.061 Uiso 1 1 calc R U . . .
H16B H 0.4708 0.7065 0.6823 0.061 Uiso 1 1 calc R U . . .
C17 C 0.4584(4) 0.7085(6) 0.7896(5) 0.054(2) Uani 1 1 d . . . . .
H17 H 0.4960 0.6773 0.8158 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4633(4) 0.8208(7) 0.8103(5) 0.066(3) Uani 1 1 d . . . . .
H18 H 0.4258 0.8520 0.7836 0.080 Uiso 1 1 calc R U . . .
C19 C 0.5075(5) 0.8704(9) 0.7826(7) 0.094(4) Uani 1 1 d . . . . .
H19A H 0.5437 0.8357 0.8033 0.141 Uiso 1 1 calc R U . . .
H19B H 0.5123 0.9382 0.8005 0.141 Uiso 1 1 calc R U . . .
H19C H 0.4950 0.8691 0.7261 0.141 Uiso 1 1 calc R U . . .
C20 C 0.4785(6) 0.8384(10) 0.8968(7) 0.111(5) Uani 1 1 d . . . . .
H20A H 0.4469 0.8178 0.9136 0.166 Uiso 1 1 calc R U . . .
H20B H 0.4859 0.9080 0.9078 0.166 Uiso 1 1 calc R U . . .
H20C H 0.5123 0.8007 0.9246 0.166 Uiso 1 1 calc R U . . .
C21 C 0.2806(3) 0.5254(8) 0.7147(4) 0.0545(18) Uani 1 1 d . . . . .
H21A H 0.2747 0.4585 0.6932 0.065 Uiso 1 1 calc R U . . .
H21B H 0.2450 0.5625 0.6927 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2972(3) 0.5214(8) 0.8032(4) 0.0561(18) Uani 1 1 d . . . . .
H22 H 0.2986 0.5896 0.8232 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2549(4) 0.4585(8) 0.8340(6) 0.072(3) Uani 1 1 d . . . . .
H23 H 0.2519 0.3917 0.8110 0.086 Uiso 1 1 calc R U . . .
C24 C 0.1956(5) 0.5042(11) 0.8075(7) 0.099(4) Uani 1 1 d . . . . .
H24A H 0.1985 0.5738 0.8203 0.149 Uiso 1 1 calc R U . . .
H24B H 0.1721 0.4717 0.8336 0.149 Uiso 1 1 calc R U . . .
H24C H 0.1783 0.4961 0.7516 0.149 Uiso 1 1 calc R U . . .
C25 C 0.2775(5) 0.4478(10) 0.9234(6) 0.096(4) Uani 1 1 d . . . . .
H25A H 0.2860 0.5126 0.9471 0.145 Uiso 1 1 calc R U . . .
H25B H 0.3119 0.4080 0.9387 0.145 Uiso 1 1 calc R U . . .
H25C H 0.2486 0.4162 0.9406 0.145 Uiso 1 1 calc R U . . .
C26 C 0.4362(4) 0.3568(7) 0.7177(5) 0.056(2) Uani 1 1 d . . . . .
H26A H 0.4595 0.3847 0.6885 0.067 Uiso 1 1 calc R U . . .
H26B H 0.4275 0.2881 0.7013 0.067 Uiso 1 1 calc R U . . .
C27 C 0.4696(4) 0.3607(6) 0.8055(5) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.4470 0.3261 0.8336 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5299(4) 0.3145(7) 0.8298(6) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.5515 0.3488 0.8004 0.078 Uiso 1 1 calc R U . . .
C29 C 0.5633(5) 0.3299(10) 0.9189(7) 0.105(4) Uani 1 1 d . . . . .
H29A H 0.5414 0.3024 0.9494 0.157 Uiso 1 1 calc R U . . .
H29B H 0.5692 0.3998 0.9299 0.157 Uiso 1 1 calc R U . . .
H29C H 0.6001 0.2970 0.9326 0.157 Uiso 1 1 calc R U . . .
C30 C 0.5275(5) 0.2034(8) 0.8081(8) 0.099(4) Uani 1 1 d . . . . .
H30A H 0.5011 0.1696 0.8288 0.149 Uiso 1 1 calc R U . . .
H30B H 0.5653 0.1747 0.8301 0.149 Uiso 1 1 calc R U . . .
H30C H 0.5146 0.1965 0.7519 0.149 Uiso 1 1 calc R U . . .
O7 O 0.2479(4) 0.4554(6) 0.2327(4) 0.096(2) Uani 1 1 d . . . . .
O8 O 0.3265(4) 0.5271(12) 0.2351(5) 0.155(5) Uani 1 1 d . . . . .
C31 C 0.2862(5) 0.4697(10) 0.2045(6) 0.085(3) Uani 1 1 d . . . . .
C32 C 0.2873(6) 0.4124(12) 0.1326(7) 0.119(5) Uani 1 1 d . . . . .
H32A H 0.2997 0.3453 0.1475 0.178 Uiso 1 1 calc R U . . .
H32B H 0.3137 0.4439 0.1106 0.178 Uiso 1 1 calc R U . . .
H32C H 0.2493 0.4116 0.0942 0.178 Uiso 1 1 calc R U . . .
O9 O 0.4173(5) 0.6202(10) 0.0607(8) 0.149(4) Uani 1 1 d . . . . .
O10 O 0.3748(8) 0.6773(17) -0.0513(8) 0.261(11) Uani 1 1 d . . . . .
C33 C 0.3781(6) 0.6689(12) 0.0117(8) 0.099(4) Uani 1 1 d . . . . .
C34 C 0.3394(8) 0.7217(14) 0.0492(10) 0.152(7) Uani 1 1 d . . . . .
H34A H 0.3478 0.7918 0.0525 0.228 Uiso 1 1 calc R U . . .
H34B H 0.3461 0.6956 0.1011 0.228 Uiso 1 1 calc R U . . .
H34C H 0.2997 0.7113 0.0179 0.228 Uiso 1 1 calc R U . . .
O12 O 0.5158(2) 0.5253(7) 0.6076(5) 0.108(3) Uani 1 1 d G . . . .
H12A H 0.5323 0.4991 0.5873 0.162 Uiso 1 1 d G U . . .
H12B H 0.5317 0.5154 0.6567 0.162 Uiso 1 1 d G U . . .
O13 O 0.2731(3) 0.7445(5) 0.6025(5) 0.085(2) Uani 1 1 d G . . . .
H13A H 0.2891 0.7889 0.5846 0.128 Uiso 1 1 d G U . . .
H13B H 0.2813 0.7621 0.6444 0.128 Uiso 1 1 d G U . . .
O14 O 0.2887(3) 0.2805(5) 0.6115(5) 0.086(2) Uani 1 1 d . . . . .
H14D H 0.2645 0.2652 0.5705 0.129 Uiso 1 1 d R U . . .
H14E H 0.2841 0.2901 0.6555 0.129 Uiso 1 1 d R U . . .
O15 O 0.4272(4) 0.5541(7) 0.2092(6) 0.129(3) Uani 1 1 d . . . . .
H15D H 0.3955 0.5216 0.2243 0.193 Uiso 1 1 d R U . . .
H15E H 0.3982 0.5783 0.1665 0.193 Uiso 1 1 d R U . . .
O16 O 0.1876(5) 0.2840(9) 0.2012(7) 0.148(4) Uani 1 1 d . . . . .
H16C H 0.1986 0.2820 0.2510 0.222 Uiso 1 1 d R U . . .
H16D H 0.1708 0.3322 0.1762 0.222 Uiso 1 1 d R U . . .
O17 O 0.5000 0.5353(10) 0.0000 0.109(4) Uani 1 2 d S T P . .
H17A H 0.5319 0.5181 0.0285 0.164 Uiso 1 1 d R U . . .
C36 C 0.6120(16) 0.177(2) 0.098(2) 0.177(5) Uani 0.5 1 d D U P A 1
C37 C 0.5533(13) 0.115(3) 0.064(2) 0.195(8) Uani 0.5 1 d D U P A 1
H37A H 0.5329 0.1361 0.0114 0.293 Uiso 0.5 1 d R U P A 1
H37B H 0.5323 0.1352 0.0982 0.293 Uiso 0.5 1 d R U P A 1
H37C H 0.5569 0.0436 0.0655 0.293 Uiso 0.5 1 d R U P A 1
O20 O 0.6385(9) 0.2552(11) 0.1359(11) 0.151(5) Uani 0.7 1 d D U P A 1
O21 O 0.6408(14) 0.116(2) 0.067(2) 0.181(5) Uani 0.7 1 d D U P A 1
O20' O 0.695(2) 0.143(3) 0.046(3) 0.179(7) Uani 0.3 1 d D U P B 2
O21' O 0.654(2) 0.210(3) 0.120(3) 0.175(6) Uani 0.3 1 d D U P B 2
C36' C 0.650(3) 0.139(4) 0.069(5) 0.179(5) Uani 0.5 1 d D U P B 2
C37' C 0.6288(18) 0.033(3) 0.029(2) 0.187(7) Uani 0.5 1 d D U P B 2
H37D H 0.6165 0.0441 -0.0269 0.280 Uiso 0.5 1 d R U P B 2
H37E H 0.5978 0.0044 0.0430 0.280 Uiso 0.5 1 d R U P B 2
H37F H 0.6614 -0.0109 0.0440 0.280 Uiso 0.5 1 d R U P B 2
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'
Co Co 0.3494 0.9721 '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'
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
O2 Co1 O1 85.8(2) . . ?
O2 Co1 O3 86.3(2) . . ?
O1 Co1 O3 86.7(2) . . ?
O2 Co1 N1 93.3(2) . . ?
O1 Co1 N1 87.1(2) . . ?
O3 Co1 N1 173.8(2) . . ?
O2 Co1 N2 86.5(2) . . ?
O1 Co1 N2 172.3(3) . . ?
O3 Co1 N2 92.6(2) . . ?
N1 Co1 N2 93.6(3) . . ?
O2 Co1 N3 172.9(3) . . ?
O1 Co1 N3 92.4(3) . . ?
O3 Co1 N3 86.7(2) . . ?
N1 Co1 N3 93.5(3) . . ?
N2 Co1 N3 95.2(3) . . ?
O2 Co1 Co2 52.76(15) . . ?
O1 Co1 Co2 52.39(15) . . ?
O3 Co1 Co2 51.22(15) . . ?
N1 Co1 Co2 124.14(18) . . ?
N2 Co1 Co2 121.8(2) . . ?
N3 Co1 Co2 121.0(2) . . ?
O4 Co2 O3 99.3(2) . . ?
O4 Co2 O5 77.8(2) . . ?
O3 Co2 O5 177.1(2) . . ?
O4 Co2 O1 177.0(2) . . ?
O3 Co2 O1 77.8(2) . . ?
O5 Co2 O1 105.0(2) . . ?
O4 Co2 O6 76.3(2) . . ?
O3 Co2 O6 104.5(2) . . ?
O5 Co2 O6 75.4(2) . . ?
O1 Co2 O6 105.3(2) . . ?
O4 Co2 O2 102.9(2) . . ?
O3 Co2 O2 76.95(19) . . ?
O5 Co2 O2 103.1(2) . . ?
O1 Co2 O2 75.64(19) . . ?
O6 Co2 O2 178.4(2) . . ?
O4 Co2 Co3 45.62(15) . . ?
O3 Co2 Co3 132.20(14) . . ?
O5 Co2 Co3 45.84(14) . . ?
O1 Co2 Co3 137.23(14) . . ?
O6 Co2 Co3 45.49(15) . . ?
O2 Co2 Co3 132.99(15) . . ?
O4 Co2 Co1 131.28(15) . . ?
O3 Co2 Co1 46.11(14) . . ?
O5 Co2 Co1 135.72(15) . . ?
O1 Co2 Co1 45.88(13) . . ?
O6 Co2 Co1 136.05(16) . . ?
O2 Co2 Co1 45.51(14) . . ?
Co3 Co2 Co1 176.90(6) . . ?
O4 Co3 O6 85.7(2) . . ?
O4 Co3 O5 86.4(2) . . ?
O6 Co3 O5 85.2(2) . . ?
O4 Co3 N4 85.5(3) . . ?
O6 Co3 N4 171.0(3) . . ?
O5 Co3 N4 92.0(3) . . ?
O4 Co3 N5 173.7(3) . . ?
O6 Co3 N5 93.5(3) . . ?
O5 Co3 N5 87.3(3) . . ?
N4 Co3 N5 94.9(3) . . ?
O4 Co3 N6 91.6(3) . . ?
O6 Co3 N6 87.0(3) . . ?
O5 Co3 N6 172.0(3) . . ?
N4 Co3 N6 95.5(3) . . ?
N5 Co3 N6 94.6(3) . . ?
O4 Co3 Co2 50.79(16) . . ?
O6 Co3 Co2 52.92(16) . . ?
O5 Co3 Co2 51.70(16) . . ?
N4 Co3 Co2 119.0(2) . . ?
N5 Co3 Co2 124.2(2) . . ?
N6 Co3 Co2 121.6(2) . . ?
C1 O1 Co1 108.5(4) . . ?
C1 O1 Co2 123.7(5) . . ?
Co1 O1 Co2 81.74(19) . . ?
C1 O1 H1 112.8 . . ?
Co1 O1 H1 112.8 . . ?
Co2 O1 H1 112.8 . . ?
C6 O2 Co1 109.3(4) . . ?
C6 O2 Co2 124.0(4) . . ?
Co1 O2 Co2 81.7(2) . . ?
C6 O2 H2D 112.5 . . ?
Co1 O2 H2D 112.5 . . ?
Co2 O2 H2D 112.5 . . ?
C11 O3 Co1 109.5(5) . . ?
C11 O3 Co2 124.4(5) . . ?
Co1 O3 Co2 82.67(19) . . ?
C11 O3 H3D 112.1 . . ?
Co1 O3 H3D 112.1 . . ?
Co2 O3 H3D 112.1 . . ?
C16 O4 Co3 110.7(5) . . ?
C16 O4 Co2 124.7(5) . . ?
Co3 O4 Co2 83.6(2) . . ?
C16 O4 H4 111.5 . . ?
Co3 O4 H4 111.5 . . ?
Co2 O4 H4 111.5 . . ?
C21 O5 Co3 109.4(4) . . ?
C21 O5 Co2 123.9(5) . . ?
Co3 O5 Co2 82.5(2) . . ?
C21 O5 H5 112.4 . . ?
Co3 O5 H5 112.4 . . ?
Co2 O5 H5 112.4 . . ?
C26 O6 Co3 109.3(5) . . ?
C26 O6 Co2 121.8(5) . . ?
Co3 O6 Co2 81.6(2) . . ?
C26 O6 H6 113.3 . . ?
Co3 O6 H6 113.3 . . ?
Co2 O6 H6 113.3 . . ?
C2 N1 Co1 108.7(4) . . ?
C2 N1 H1D 109.9 . . ?
Co1 N1 H1D 109.9 . . ?
C2 N1 H1E 109.9 . . ?
Co1 N1 H1E 109.9 . . ?
H1D N1 H1E 108.3 . . ?
C7 N2 Co1 107.9(5) . . ?
C7 N2 H2A 110.1 . . ?
Co1 N2 H2A 110.1 . . ?
C7 N2 H2B 110.1 . . ?
Co1 N2 H2B 110.1 . . ?
H2A N2 H2B 108.4 . . ?
C12 N3 Co1 107.5(5) . . ?
C12 N3 H3A 110.2 . . ?
Co1 N3 H3A 110.2 . . ?
C12 N3 H3B 110.2 . . ?
Co1 N3 H3B 110.2 . . ?
H3A N3 H3B 108.5 . . ?
C17 N4 Co3 109.3(5) . . ?
C17 N4 H4A 109.8 . . ?
Co3 N4 H4A 109.8 . . ?
C17 N4 H4B 109.8 . . ?
Co3 N4 H4B 109.8 . . ?
H4A N4 H4B 108.3 . . ?
C22 N5 Co3 107.5(5) . . ?
C22 N5 H5D 110.2 . . ?
Co3 N5 H5D 110.2 . . ?
C22 N5 H5E 110.2 . . ?
Co3 N5 H5E 110.2 . . ?
H5D N5 H5E 108.5 . . ?
C27 N6 Co3 108.1(5) . . ?
C27 N6 H6D 110.1 . . ?
Co3 N6 H6D 110.1 . . ?
C27 N6 H6E 110.1 . . ?
Co3 N6 H6E 110.1 . . ?
H6D N6 H6E 108.4 . . ?
O1 C1 C2 109.3(6) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 105.3(6) . . ?
N1 C2 C3 112.6(7) . . ?
C1 C2 C3 115.0(7) . . ?
N1 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C5 C3 C2 111.7(7) . . ?
C5 C3 C4 110.5(8) . . ?
C2 C3 C4 110.3(7) . . ?
C5 C3 H3 108.1 . . ?
C2 C3 H3 108.1 . . ?
C4 C3 H3 108.1 . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C3 C4 H4E 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 C7 107.9(6) . . ?
O2 C6 H6A 110.1 . . ?
C7 C6 H6A 110.1 . . ?
O2 C6 H6B 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N2 C7 C6 104.2(6) . . ?
N2 C7 C8 114.7(8) . . ?
C6 C7 C8 115.0(7) . . ?
N2 C7 H7 107.5 . . ?
C6 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C10 C8 C9 106.7(12) . . ?
C10 C8 C7 114.8(11) . . ?
C9 C8 C7 107.6(9) . . ?
C10 C8 H8 109.2 . . ?
C9 C8 H8 109.2 . . ?
C7 C8 H8 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 C12 108.3(7) . . ?
O3 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O3 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N3 C12 C11 105.6(7) . . ?
N3 C12 C13 111.3(8) . . ?
C11 C12 C13 111.7(9) . . ?
N3 C12 H12 109.4 . . ?
C11 C12 H12 109.4 . . ?
C13 C12 H12 109.4 . . ?
C15 C13 C14 109.8(14) . . ?
C15 C13 C12 110.9(13) . . ?
C14 C13 C12 104.5(13) . . ?
C15 C13 H13 110.5 . . ?
C14 C13 H13 110.5 . . ?
C12 C13 H13 110.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 C17 109.4(7) . . ?
O4 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
O4 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 C16 103.9(7) . . ?
N4 C17 C18 112.8(8) . . ?
C16 C17 C18 114.8(7) . . ?
N4 C17 H17 108.4 . . ?
C16 C17 H17 108.4 . . ?
C18 C17 H17 108.4 . . ?
C19 C18 C20 108.7(9) . . ?
C19 C18 C17 111.2(9) . . ?
C20 C18 C17 112.2(9) . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C17 C18 H18 108.2 . . ?
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 . . ?
O5 C21 C22 108.8(6) . . ?
O5 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
O5 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N5 C22 C21 105.8(6) . . ?
N5 C22 C23 110.8(7) . . ?
C21 C22 C23 114.3(7) . . ?
N5 C22 H22 108.6 . . ?
C21 C22 H22 108.6 . . ?
C23 C22 H22 108.6 . . ?
C24 C23 C25 110.4(9) . . ?
C24 C23 C22 110.6(9) . . ?
C25 C23 C22 111.7(8) . . ?
C24 C23 H23 108.0 . . ?
C25 C23 H23 108.0 . . ?
C22 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 C27 109.6(7) . . ?
O6 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
O6 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N6 C27 C26 104.5(6) . . ?
N6 C27 C28 111.6(7) . . ?
C26 C27 C28 114.9(8) . . ?
N6 C27 H27 108.5 . . ?
C26 C27 H27 108.5 . . ?
C28 C27 H27 108.5 . . ?
C27 C28 C30 111.6(8) . . ?
C27 C28 C29 111.9(9) . . ?
C30 C28 C29 110.7(9) . . ?
C27 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C31 O8 121.7(11) . . ?
O7 C31 C32 120.6(11) . . ?
O8 C31 C32 117.6(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O10 C33 O9 123.4(19) . . ?
O10 C33 C34 124(2) . . ?
O9 C33 C34 112.2(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H12A O12 H12B 108.1 . . ?
H13A O13 H13B 99.1 . . ?
H14D O14 H14E 127.7 . . ?
H15D O15 H15E 85.7 . . ?
H16C O16 H16D 122.3 . . ?
O20 C36 O21 118(3) . . ?
O20 C36 C37 149(3) . . ?
O21 C36 C37 92.9(18) . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 102.0 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 116.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O20' C36' O21' 108(3) . . ?
O20' C36' C37' 94(4) . . ?
O21' C36' C37' 155(5) . . ?
C36' C37' H37D 106.7 . . ?
C36' C37' H37E 114.2 . . ?
H37D C37' H37E 109.5 . . ?
C36' C37' H37F 107.4 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
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 O2 1.906(5) . ?
Co1 O1 1.918(5) . ?
Co1 O3 1.921(5) . ?
Co1 N1 1.931(6) . ?
Co1 N2 1.942(6) . ?
Co1 N3 1.943(6) . ?
Co1 Co2 2.6442(12) . ?
Co2 O4 2.056(5) . ?
Co2 O3 2.078(5) . ?
Co2 O5 2.088(5) . ?
Co2 O1 2.117(5) . ?
Co2 O6 2.127(6) . ?
Co2 O2 2.127(5) . ?
Co2 Co3 2.6374(13) . ?
Co3 O4 1.897(5) . ?
Co3 O6 1.901(6) . ?
Co3 O5 1.908(5) . ?
Co3 N4 1.937(7) . ?
Co3 N5 1.940(7) . ?
Co3 N6 1.948(6) . ?
O1 C1 1.418(9) . ?
O1 H1 0.9800 . ?
O2 C6 1.427(9) . ?
O2 H2D 0.9800 . ?
O3 C11 1.418(10) . ?
O3 H3D 0.9800 . ?
O4 C16 1.425(10) . ?
O4 H4 0.9800 . ?
O5 C21 1.416(9) . ?
O5 H5 0.9800 . ?
O6 C26 1.412(10) . ?
O6 H6 0.9800 . ?
N1 C2 1.483(10) . ?
N1 H1D 0.9700 . ?
N1 H1E 0.9700 . ?
N2 C7 1.460(10) . ?
N2 H2A 0.9700 . ?
N2 H2B 0.9700 . ?
N3 C12 1.466(10) . ?
N3 H3A 0.9700 . ?
N3 H3B 0.9700 . ?
N4 C17 1.465(11) . ?
N4 H4A 0.9700 . ?
N4 H4B 0.9700 . ?
N5 C22 1.506(10) . ?
N5 H5D 0.9700 . ?
N5 H5E 0.9700 . ?
N6 C27 1.483(11) . ?
N6 H6D 0.9700 . ?
N6 H6E 0.9700 . ?
C1 C2 1.518(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.528(11) . ?
C2 H2 0.9800 . ?
C3 C5 1.485(13) . ?
C3 C4 1.531(13) . ?
C3 H3 0.9800 . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.530(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.537(12) . ?
C7 H7 0.9800 . ?
C8 C10 1.400(17) . ?
C8 C9 1.526(17) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.525(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.615(16) . ?
C12 H12 0.9800 . ?
C13 C15 1.49(2) . ?
C13 C14 1.54(2) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.509(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.547(12) . ?
C17 H17 0.9800 . ?
C18 C19 1.492(15) . ?
C18 C20 1.495(15) . ?
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 C22 1.510(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.572(12) . ?
C22 H22 0.9800 . ?
C23 C24 1.503(15) . ?
C23 C25 1.526(14) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.522(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.528(12) . ?
C27 H27 0.9800 . ?
C28 C30 1.538(14) . ?
C28 C29 1.555(15) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O7 C31 1.221(13) . ?
O8 C31 1.230(14) . ?
C31 C32 1.512(16) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O9 C33 1.253(17) . ?
O10 C33 1.114(15) . ?
C33 C34 1.511(19) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O12 H12A 0.7196 . ?
O12 H12B 0.8498 . ?
O13 H13A 0.8343 . ?
O13 H13B 0.7517 . ?
O14 H14D 0.8050 . ?
O14 H14E 0.8466 . ?
O15 H15D 1.0052 . ?
O15 H15E 0.9166 . ?
O16 H16C 0.8480 . ?
O16 H16D 0.8167 . ?
O17 H17A 0.8141 . ?
C36 O20 1.30(2) . ?
C36 O21 1.33(2) . ?
C36 C37 1.60(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O20' C36' 1.29(3) . ?
O21' C36' 1.30(3) . ?
C36' C37' 1.59(3) . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Co3 O4 C16 168.8(5) . . . . ?
O5 Co3 O4 C16 83.3(5) . . . . ?
N4 Co3 O4 C16 -9.0(5) . . . . ?
N6 Co3 O4 C16 -104.4(5) . . . . ?
Co2 Co3 O4 C16 124.8(6) . . . . ?
O6 Co3 O4 Co2 44.0(2) . . . . ?
O5 Co3 O4 Co2 -41.5(2) . . . . ?
N4 Co3 O4 Co2 -133.8(3) . . . . ?
N6 Co3 O4 Co2 130.8(2) . . . . ?
Co1 O1 C1 C2 40.1(7) . . . . ?
Co2 O1 C1 C2 132.5(5) . . . . ?
Co1 N1 C2 C1 35.8(7) . . . . ?
Co1 N1 C2 C3 161.9(6) . . . . ?
O1 C1 C2 N1 -50.1(8) . . . . ?
O1 C1 C2 C3 -174.7(6) . . . . ?
N1 C2 C3 C5 177.6(8) . . . . ?
C1 C2 C3 C5 -61.8(11) . . . . ?
N1 C2 C3 C4 54.3(9) . . . . ?
C1 C2 C3 C4 174.9(8) . . . . ?
Co1 O2 C6 C7 38.6(7) . . . . ?
Co2 O2 C6 C7 131.6(5) . . . . ?
Co1 N2 C7 C6 42.0(7) . . . . ?
Co1 N2 C7 C8 168.6(6) . . . . ?
O2 C6 C7 N2 -53.1(8) . . . . ?
O2 C6 C7 C8 -179.5(8) . . . . ?
N2 C7 C8 C10 -177.7(12) . . . . ?
C6 C7 C8 C10 -56.9(15) . . . . ?
N2 C7 C8 C9 63.7(12) . . . . ?
C6 C7 C8 C9 -175.5(10) . . . . ?
Co1 O3 C11 C12 36.8(8) . . . . ?
Co2 O3 C11 C12 131.3(6) . . . . ?
Co1 N3 C12 C11 40.8(7) . . . . ?
Co1 N3 C12 C13 162.3(9) . . . . ?
O3 C11 C12 N3 -51.5(9) . . . . ?
O3 C11 C12 C13 -172.7(9) . . . . ?
N3 C12 C13 C15 -175.7(14) . . . . ?
C11 C12 C13 C15 -57.9(18) . . . . ?
N3 C12 C13 C14 66.0(14) . . . . ?
C11 C12 C13 C14 -176.1(11) . . . . ?
Co3 O4 C16 C17 35.0(8) . . . . ?
Co2 O4 C16 C17 131.7(6) . . . . ?
Co3 N4 C17 C16 41.0(7) . . . . ?
Co3 N4 C17 C18 165.9(6) . . . . ?
O4 C16 C17 N4 -49.2(9) . . . . ?
O4 C16 C17 C18 -172.9(8) . . . . ?
N4 C17 C18 C19 -179.4(8) . . . . ?
C16 C17 C18 C19 -60.7(11) . . . . ?
N4 C17 C18 C20 58.7(11) . . . . ?
C16 C17 C18 C20 177.4(9) . . . . ?
Co3 O5 C21 C22 40.3(8) . . . . ?
Co2 O5 C21 C22 134.3(6) . . . . ?
Co3 N5 C22 C21 35.9(9) . . . . ?
Co3 N5 C22 C23 160.4(6) . . . . ?
O5 C21 C22 N5 -50.3(10) . . . . ?
O5 C21 C22 C23 -172.5(8) . . . . ?
N5 C22 C23 C24 177.7(8) . . . . ?
C21 C22 C23 C24 -62.9(11) . . . . ?
N5 C22 C23 C25 54.3(11) . . . . ?
C21 C22 C23 C25 173.7(9) . . . . ?
Co3 O6 C26 C27 39.0(8) . . . . ?
Co2 O6 C26 C27 131.0(6) . . . . ?
Co3 N6 C27 C26 37.6(8) . . . . ?
Co3 N6 C27 C28 162.4(6) . . . . ?
O6 C26 C27 N6 -50.6(9) . . . . ?
O6 C26 C27 C28 -173.3(7) . . . . ?
N6 C27 C28 C30 -179.3(9) . . . . ?
C26 C27 C28 C30 -60.5(12) . . . . ?
N6 C27 C28 C29 56.0(11) . . . . ?
C26 C27 C28 C29 174.8(9) . . . . ?
