# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
# 
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data_k3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2005498'
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_audit_creation_date             2018-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C60 H104 Co14 N24 Na2 O42 S12, 4(H2 O), 2(O)'
_chemical_formula_sum            'C60 H112 Co14 N24 Na2 O48 S12'
_chemical_formula_weight         3193.53
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Na 0.03665 0.02467 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.675999999046
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.6166(4)
_cell_length_b                   13.9034(5)
_cell_length_c                   19.5343(6)
_cell_angle_alpha                94.8730(10)
_cell_angle_beta                 102.5290(10)
_cell_angle_gamma                92.8500(10)
_cell_volume                     2797.67(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.91
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1144 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.7152.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.8954
_exptl_crystal_description       block
_exptl_crystal_F_000             1623.1675
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45252
_diffrn_reflns_theta_full        25.0498
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.54
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7748
_reflns_number_total             9901
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR97 (Burla et al.,  2007)'
_refine_diff_density_max         2.4115
_refine_diff_density_min         -1.2350
_refine_diff_density_rms         0.1829
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             8.0132
_refine_ls_goodness_of_fit_ref   1.0481
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.0481
_refine_ls_shift/su_max          0.0685
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+19.2376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1297
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O18(0.5) H18(0.5) O18A(0.5) H18A(0.5) O21(0.5) H21(0.5) O21A(0.5)
 H21A(0.5)
3.a Free rotating group:
 O22(H22a,H22b,O23,O24,H24c,H24d)
3.b Rotating group:
 O4(H4a,H4b), O5(H5a,H5b), O6(H6a,H6b)
3.c Ternary CH refined with riding coordinates:
 C19(H19)
3.d Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), N4(H4c,H4d), N5(H5c,H5d), N6(H6c,H6d), C1(H1a,H1b), C3(H3a,H3b),
 C4(H4e,H4f), C5(H5e,H5f), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C11(H11a,
 H11b), C12(H12a,H12b), C13(H13a,H13b), C15(H15a,H15b), C16(H16a,H16b),
 C17(H17a,H17b), C20(H20a,H20b), C21(H21b,H21c), C24(H24a,H24b)
3.e Idealised tetrahedral OH refined as rotating group:
 O9(H9), O12(H12), O14(H14), O18(H18), O18A(H18A), O21(H21), O21A(H21A)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Co1 Co 0.53486(7) 0.91404(5) 0.70251(4) 0.01167(17) Uani 1.000000 .
Co2 Co 0.58880(7) 0.73227(5) 0.61345(4) 0.01070(16) Uani 1.000000 .
Co3 Co 0.64936(7) 0.52935(5) 0.66195(4) 0.01113(17) Uani 1.000000 .
Co4 Co 0.65896(7) 0.52188(5) 0.82210(4) 0.01104(17) Uani 1.000000 .
Co5 Co 0.61111(7) 0.68658(5) 0.92747(4) 0.01275(17) Uani 1.000000 .
Co6 Co 0.54446(7) 0.87666(5) 0.85811(4) 0.01094(17) Uani 1.000000 .
Co7 Co 0.59700(6) 0.70918(5) 0.76379(4) 0.00875(16) Uani 1.000000 .
S1 S 0.75886(16) 1.23097(11) 0.73899(9) 0.0282(4) Uani 1.000000 .
S2 S 0.16277(17) 1.00136(16) 0.53468(10) 0.0427(5) Uani 1.000000 .
S3 S 0.39455(16) 0.22230(12) 0.60301(9) 0.0294(4) Uani 1.000000 .
S4 S 1.06698(16) 0.50460(15) 0.61553(11) 0.0421(5) Uani 1.000000 .
S5 S 0.97991(15) 0.72126(11) 1.11919(8) 0.0244(3) Uani 1.000000 .
S6 S 0.28290(16) 0.72515(12) 1.06435(9) 0.0285(4) Uani 1.000000 .
Na1 Na 0.1501(3) 0.8421(2) 0.39043(17) 0.0511(8) Uani 1.000000 .
O1 O 0.4723(3) 0.7529(3) 0.67405(18) 0.0115(8) Uani 1.000000 .
O2 O 0.5356(3) 0.6007(3) 0.59072(19) 0.0144(8) Uani 1.000000 .
O3 O 0.2242(4) 0.6983(3) 0.4393(2) 0.0303(10) Uani 1.000000 .
O4 O 0.3729(6) 0.9162(4) 0.4345(3) 0.0581(17) Uani 1.000000 .
H4a H 0.3748(17) 0.9753(14) 0.426(4) 0.087(3) Uiso 1.000000 GR
H4b H 0.4225(15) 0.890(4) 0.410(3) 0.087(3) Uiso 1.000000 GR
O5 O -0.0504(7) 0.7455(6) 0.3887(6) 0.122(4) Uani 1.000000 .
H5a H -0.056(6) 0.691(4) 0.362(6) 0.184(5) Uiso 1.000000 GR
H5b H -0.1172(8) 0.775(5) 0.368(6) 0.184(5) Uiso 1.000000 GR
O6 O -0.0084(5) 0.9519(4) 0.3418(3) 0.0480(14) Uani 1.000000 .
H6a H -0.064(4) 0.957(4) 0.367(2) 0.072(2) Uiso 1.000000 GR
H6b H -0.052(5) 0.927(2) 0.3020(16) 0.072(2) Uiso 1.000000 GR
O7 O 0.6424(3) 0.8646(3) 0.63702(19) 0.0142(8) Uani 1.000000 .
O8 O 0.7103(3) 0.6908(3) 0.68976(18) 0.0104(7) Uani 1.000000 .
O9 O 1.0550(4) 0.8424(3) 0.6581(3) 0.0327(11) Uani 1.000000 .
H9 H 1.042(5) 0.9002(9) 0.661(3) 0.0490(16) Uiso 1.000000 GR
O10 O 0.4371(3) 0.9234(3) 0.77992(19) 0.0155(8) Uani 1.000000 .
O11 O 0.4805(3) 0.7455(3) 0.83380(19) 0.0125(8) Uani 1.000000 .
O12 O 0.1233(6) 0.9249(4) 0.8736(3) 0.0527(15) Uani 1.000000 .
H12 H 0.107(9) 0.925(2) 0.913(2) 0.079(2) Uiso 1.000000 GR
O13 O 0.6621(3) 0.8561(2) 0.79835(18) 0.0116(8) Uani 1.000000 .
O14 O 0.8700(4) 1.0948(3) 0.9883(2) 0.0288(10) Uani 1.000000 .
H14 H 0.829(6) 1.142(3) 0.9792(3) 0.0433(15) Uiso 1.000000 GR
O15 O 0.6539(3) 0.8332(3) 0.93794(19) 0.0140(8) Uani 1.000000 .
O16 O 0.5311(3) 0.5613(3) 0.74708(19) 0.0121(8) Uani 1.000000 .
O17 O 0.5629(4) 0.5501(3) 0.8901(2) 0.0165(8) Uani 1.000000 .
O18 O 0.3010(12) 0.3041(9) 0.7301(6) 0.055(3) Uiso 0.500000 .
H18 H 0.348(14) 0.259(7) 0.738(3) 0.083(4) Uiso 0.500000 GR
O18A O 0.2031(8) 0.4087(6) 0.7913(5) 0.034(2) Uani 0.500000 .
H18A H 0.207(7) 0.461(5) 0.775(8) 0.050(3) Uiso 0.500000 GR
O19 O 0.7554(3) 0.4974(3) 0.75340(19) 0.0124(8) Uani 1.000000 .
O20 O 0.7271(3) 0.6531(2) 0.84459(18) 0.0114(8) Uani 1.000000 .
O21 O 1.0613(9) 0.5701(6) 0.9720(4) 0.029(2) Uiso 0.500000 .
H21 H 1.087(13) 0.627(3) 0.9835(13) 0.044(3) Uiso 0.500000 GR
O21A O 1.1345(8) 0.5867(6) 0.8653(4) 0.0239(19) Uiso 0.500000 .
H21A H 1.149(10) 0.545(3) 0.836(5) 0.036(3) Uiso 0.500000 GR
N1 N 0.4431(4) 0.7564(3) 0.5410(2) 0.0155(10) Uani 1.000000 .
N2 N 0.7310(4) 0.7259(3) 0.5670(2) 0.0138(10) Uani 1.000000 .
H2a H 0.7529(4) 0.6649(3) 0.5594(2) 0.0165(12) Uiso 1.000000 R
H2b H 0.7149(4) 0.7533(3) 0.5261(2) 0.0165(12) Uiso 1.000000 R
N3 N 0.3959(4) 0.8875(3) 0.9007(2) 0.0138(10) Uani 1.000000 .
N4 N 0.6438(4) 0.9980(3) 0.8870(2) 0.0140(10) Uani 1.000000 .
H4c H 0.6325(4) 1.0379(3) 0.8526(2) 0.0168(12) Uiso 1.000000 R
H4d H 0.6261(4) 1.0280(3) 0.9262(2) 0.0168(12) Uiso 1.000000 R
N5 N 0.5540(4) 0.4002(3) 0.8019(2) 0.0139(10) Uani 1.000000 .
H5c H 0.5559(4) 0.3701(3) 0.7595(2) 0.0167(12) Uiso 1.000000 R
H5d H 0.5769(4) 0.3599(3) 0.8355(2) 0.0167(12) Uiso 1.000000 R
N6 N 0.8142(4) 0.4960(3) 0.8883(2) 0.0151(10) Uani 1.000000 .
H6c H 0.8135(4) 0.5189(3) 0.9327(2) 0.0181(12) Uiso 1.000000 R
H6d H 0.8278(4) 0.4326(3) 0.8866(2) 0.0181(12) Uiso 1.000000 R
N7 N 0.6291(5) 1.0497(3) 0.7323(3) 0.0200(11) Uani 1.000000 .
N8 N 0.3834(4) 0.9500(3) 0.6260(2) 0.0161(10) Uani 1.000000 .
N9 N 0.8027(4) 0.5155(3) 0.6113(2) 0.0152(10) Uani 1.000000 .
N10 N 0.5461(4) 0.3978(3) 0.6311(2) 0.0163(10) Uani 1.000000 .
N11 N 0.7661(5) 0.6684(3) 1.0082(3) 0.0200(11) Uani 1.000000 .
N12 N 0.4688(5) 0.6977(3) 0.9832(2) 0.0184(10) Uani 1.000000 .
C1 C 0.4039(5) 0.5882(4) 0.5540(3) 0.0138(11) Uani 1.000000 .
H1a H 0.3979(5) 0.5656(4) 0.5049(3) 0.0166(14) Uiso 1.000000 R
H1b H 0.3574(5) 0.5408(4) 0.5747(3) 0.0166(14) Uiso 1.000000 R
C2 C 0.3458(5) 0.6864(4) 0.5595(3) 0.0144(11) Uani 1.000000 .
C3 C 0.3435(5) 0.7181(4) 0.6363(3) 0.0127(11) Uani 1.000000 .
H3a H 0.3134(5) 0.6639(4) 0.6580(3) 0.0152(13) Uiso 1.000000 R
H3b H 0.2847(5) 0.7690(4) 0.6380(3) 0.0152(13) Uiso 1.000000 R
C4 C 0.2130(5) 0.6910(4) 0.5101(3) 0.0166(12) Uani 1.000000 .
H4e H 0.1714(5) 0.7466(4) 0.5260(3) 0.0199(14) Uiso 1.000000 R
H4f H 0.1590(5) 0.6333(4) 0.5119(3) 0.0199(14) Uiso 1.000000 R
C5 C 0.7721(5) 0.8827(4) 0.6311(3) 0.0171(12) Uani 1.000000 .
H5e H 0.7745(5) 0.9180(4) 0.5907(3) 0.0205(14) Uiso 1.000000 R
H5f H 0.8214(5) 0.9211(4) 0.6730(3) 0.0205(14) Uiso 1.000000 R
C6 C 0.8302(5) 0.7846(4) 0.6226(3) 0.0162(12) Uani 1.000000 .
C7 C 0.8370(5) 0.7334(4) 0.6893(3) 0.0136(11) Uani 1.000000 .
H7a H 0.8670(5) 0.7794(4) 0.7306(3) 0.0163(14) Uiso 1.000000 R
H7b H 0.8978(5) 0.6833(4) 0.6908(3) 0.0163(14) Uiso 1.000000 R
C8 C 0.9611(5) 0.7926(4) 0.6023(3) 0.0202(13) Uani 1.000000 .
H8a H 0.9537(5) 0.8268(4) 0.5606(3) 0.0243(15) Uiso 1.000000 R
H8b H 0.9877(5) 0.7283(4) 0.5915(3) 0.0243(15) Uiso 1.000000 R
C9 C 0.3050(5) 0.8994(4) 0.7786(3) 0.0176(12) Uani 1.000000 .
H9a H 0.2605(5) 0.9580(4) 0.7832(3) 0.0211(15) Uiso 1.000000 R
H9b H 0.2639(5) 0.8631(4) 0.7340(3) 0.0211(15) Uiso 1.000000 R
C10 C 0.2957(5) 0.8392(4) 0.8388(3) 0.0177(12) Uani 1.000000 .
C11 C 0.1595(5) 0.8320(4) 0.8527(3) 0.0217(13) Uani 1.000000 .
H11a H 0.1569(5) 0.7897(4) 0.8894(3) 0.0261(16) Uiso 1.000000 R
H11b H 0.0987(5) 0.8044(4) 0.8102(3) 0.0261(16) Uiso 1.000000 R
C12 C 0.3423(5) 0.7379(4) 0.8245(3) 0.0171(12) Uani 1.000000 .
H12a H 0.3023(5) 0.7111(4) 0.7768(3) 0.0205(14) Uiso 1.000000 R
H12b H 0.3177(5) 0.6950(4) 0.8568(3) 0.0205(14) Uiso 1.000000 R
C13 C 0.7852(5) 0.9055(4) 0.8301(3) 0.0120(11) Uani 1.000000 .
H13a H 0.8509(5) 0.8592(4) 0.8385(3) 0.0145(13) Uiso 1.000000 R
H13b H 0.8091(5) 0.9503(4) 0.7990(3) 0.0145(13) Uiso 1.000000 R
C14 C 0.7759(5) 0.9610(4) 0.9007(3) 0.0137(11) Uani 1.000000 .
C15 C 0.7749(5) 0.8897(4) 0.9556(3) 0.0143(11) Uani 1.000000 .
H15a H 0.7861(5) 0.9245(4) 1.0019(3) 0.0171(14) Uiso 1.000000 R
H15b H 0.8455(5) 0.8478(4) 0.9564(3) 0.0171(14) Uiso 1.000000 R
C16 C 0.8826(5) 1.0422(4) 0.9241(3) 0.0185(12) Uani 1.000000 .
H16a H 0.8777(5) 1.0859(4) 0.8876(3) 0.0222(15) Uiso 1.000000 R
H16b H 0.9664(5) 1.0151(4) 0.9311(3) 0.0222(15) Uiso 1.000000 R
C17 C 0.4092(5) 0.5113(4) 0.7457(3) 0.0172(12) Uani 1.000000 .
H17a H 0.3475(5) 0.5576(4) 0.7542(3) 0.0207(14) Uiso 1.000000 R
H17b H 0.3759(5) 0.4762(4) 0.6997(3) 0.0207(14) Uiso 1.000000 R
C18 C 0.4262(5) 0.4399(4) 0.8029(3) 0.0173(12) Uani 1.000000 .
C19 C 0.3146(6) 0.3625(4) 0.7889(4) 0.0267(15) Uani 1.000000 .
H19 H 0.3299(6) 0.3221(4) 0.8282(4) 0.0321(17) Uiso 1.000000 R
C20 C 0.4454(5) 0.4927(4) 0.8758(3) 0.0178(12) Uani 1.000000 .
H20a H 0.4479(5) 0.4465(4) 0.9106(3) 0.0213(15) Uiso 1.000000 R
H20b H 0.3742(5) 0.5331(4) 0.8780(3) 0.0213(15) Uiso 1.000000 R
C21 C 0.8899(5) 0.5065(4) 0.7839(3) 0.0132(11) Uani 1.000000 .
H21b H 0.9246(5) 0.4432(4) 0.7837(3) 0.0158(13) Uiso 1.000000 R
H21c H 0.9346(5) 0.5464(4) 0.7570(3) 0.0158(13) Uiso 1.000000 R
C22 C 0.9097(5) 0.5526(4) 0.8590(3) 0.0118(11) Uani 1.000000 .
C23 C 1.0501(5) 0.5496(4) 0.9006(3) 0.0199(13) Uani 1.000000 .
C24 C 0.8659(5) 0.6568(4) 0.8609(3) 0.0135(11) Uani 1.000000 .
H24a H 0.8990(5) 0.6916(4) 0.8268(3) 0.0162(13) Uiso 1.000000 R
H24b H 0.8996(5) 0.6906(4) 0.9073(3) 0.0162(13) Uiso 1.000000 R
C25 C 0.2929(6) 0.9723(4) 0.5894(3) 0.0242(14) Uani 1.000000 .
C26 C 0.6835(5) 1.1251(4) 0.7350(3) 0.0160(12) Uani 1.000000 .
C27 C 0.9129(6) 0.5108(4) 0.6127(3) 0.0192(13) Uani 1.000000 .
C28 C 0.4833(5) 0.3260(4) 0.6191(3) 0.0141(11) Uani 1.000000 .
C29 C 0.3918(5) 0.7085(4) 1.0168(3) 0.0148(12) Uani 1.000000 .
C30 C 0.8536(6) 0.6907(4) 1.0539(3) 0.0176(12) Uani 1.000000 .
O22 O -0.3972(4) 0.8617(4) 0.19993(19) 0.0650(17) Uani 1.000000 .
H22a H -0.3884(4) 0.9197(4) 0.19010(18) 0.098(3) Uiso 1.000000 G
H22b H -0.3838(4) 0.8661(5) 0.24463(19) 0.098(3) Uiso 1.000000 G
O23 O -0.1249(4) 0.9003(4) 0.19910(17) 0.0664(18) Uani 1.000000 G
O24 O 0.5658(4) 0.9091(3) 1.05632(17) 0.0279(10) Uani 1.000000 G
H24c H 0.6039(4) 0.8758(3) 1.02949(17) 0.0419(15) Uiso 1.000000 G
H24d H 0.5852(4) 0.8852(3) 1.09555(17) 0.0419(15) Uiso 1.000000 G


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 O1 2.291(4) . ?
Co1 O7 1.994(4) . ?
Co1 O10 2.011(4) . ?
Co1 O13 2.290(4) . ?
Co1 N7 2.067(5) . ?
Co1 N8 2.057(5) . ?
Co2 Co7 2.9643(10) . ?
Co2 O1 1.904(3) . ?
Co2 O2 1.875(4) . ?
Co2 O7 1.887(4) . ?
Co2 O8 1.898(3) . ?
Co2 N1 1.921(4) . ?
Co2 N2 1.925(4) . ?
Co3 O2 2.001(4) . ?
Co3 O8 2.291(4) . ?
Co3 O16 2.318(4) . ?
Co3 O19 1.992(4) . ?
Co3 N9 2.090(5) . ?
Co3 N10 2.058(5) . ?
Co4 Co7 2.9766(10) . ?
Co4 O16 1.907(4) . ?
Co4 O17 1.870(4) . ?
Co4 O19 1.875(4) . ?
Co4 O20 1.907(4) . ?
Co4 N5 1.942(4) . ?
Co4 N6 1.932(4) . ?
Co5 O11 2.283(4) . ?
Co5 O15 2.049(4) . ?
Co5 O17 1.975(4) . ?
Co5 O20 2.269(4) . ?
Co5 N11 2.059(5) . ?
Co5 N12 2.049(5) . ?
Co6 Co7 2.9957(10) . ?
Co6 O10 1.882(4) . ?
Co6 O11 1.898(4) . ?
Co6 O13 1.902(4) . ?
Co6 O15 1.895(4) . ?
Co6 N3 1.943(4) . ?
Co6 N4 1.919(4) . ?
Co7 O1 2.109(4) . ?
Co7 O8 2.080(3) . ?
Co7 O11 2.082(4) . ?
Co7 O13 2.128(4) . ?
Co7 O16 2.113(4) . ?
Co7 O20 2.093(3) . ?
S1 Na1 3.013(4) 2_676 ?
S1 C26 1.628(6) . ?
S2 C25 1.644(6) . ?
S3 C28 1.651(5) . ?
S4 C27 1.632(6) . ?
S5 C30 1.648(6) . ?
S6 C29 1.646(6) . ?
Na1 O3 2.384(5) . ?
Na1 O4 2.474(7) . ?
Na1 O5 2.453(8) . ?
Na1 O6 2.424(6) . ?
O1 C3 1.444(6) . ?
O2 C1 1.421(6) . ?
O3 C4 1.425(7) . ?
O7 C5 1.418(6) . ?
O8 C7 1.444(6) . ?
O9 C8 1.411(7) . ?
O10 C9 1.419(6) . ?
O11 C12 1.436(6) . ?
O12 C11 1.419(8) . ?
O13 C13 1.432(6) . ?
O14 C16 1.433(7) . ?
O15 C15 1.431(6) . ?
O16 C17 1.432(6) . ?
O17 C20 1.409(6) . ?
O18 C19 1.325(12) . ?
O18A C19 1.382(10) . ?
O19 C21 1.418(6) . ?
O20 C24 1.435(6) . ?
O21 C23 1.377(10) . ?
O21A C23 1.353(10) . ?
N1 C2 1.507(7) . ?
N2 C6 1.490(7) . ?
N3 C10 1.510(7) . ?
N4 C14 1.496(7) . ?
N5 C18 1.494(7) . ?
N6 C22 1.492(7) . ?
N7 C26 1.162(7) . ?
N8 C25 1.140(7) . ?
N9 C27 1.169(7) . ?
N10 C28 1.150(7) . ?
N11 C30 1.149(7) . ?
N12 C29 1.162(7) . ?
C1 C2 1.530(7) . ?
C2 C3 1.532(7) . ?
C2 C4 1.534(7) . ?
C5 C6 1.536(8) . ?
C6 C7 1.529(8) . ?
C6 C8 1.526(7) . ?
C9 C10 1.517(8) . ?
C10 C11 1.527(7) . ?
C10 C12 1.539(8) . ?
C13 C14 1.545(7) . ?
C14 C15 1.522(7) . ?
C14 C16 1.526(7) . ?
C17 C18 1.544(8) . ?
C18 C19 1.523(8) . ?
C18 C20 1.513(8) . ?
C21 C22 1.516(7) . ?
C22 C23 1.540(7) . ?
C22 C24 1.544(7) . ?

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
O7 Co1 O1 73.80(13) . . ?
O10 Co1 O1 92.07(14) . . ?
O10 Co1 O7 161.99(15) . . ?
O13 Co1 O1 81.87(12) . . ?
O13 Co1 O7 93.44(14) . . ?
O13 Co1 O10 73.15(14) . . ?
N7 Co1 O1 168.23(16) . . ?
N7 Co1 O7 98.35(17) . . ?
N7 Co1 O10 93.71(18) . . ?
N7 Co1 O13 90.01(16) . . ?
N8 Co1 O1 90.66(15) . . ?
N8 Co1 O7 96.45(17) . . ?
N8 Co1 O10 94.79(17) . . ?
N8 Co1 O13 165.45(16) . . ?
N8 Co1 N7 99.05(18) . . ?
O1 Co2 Co7 45.13(11) . . ?
O2 Co2 Co7 89.53(12) . . ?
O2 Co2 O1 93.79(15) . . ?
O7 Co2 Co7 90.06(11) . . ?
O7 Co2 O1 85.93(15) . . ?
O7 Co2 O2 179.59(16) . . ?
O8 Co2 Co7 44.23(10) . . ?
O8 Co2 O1 89.36(15) . . ?
O8 Co2 O2 85.45(15) . . ?
O8 Co2 O7 94.25(15) . . ?
N1 Co2 Co7 128.40(14) . . ?
N1 Co2 O1 83.84(17) . . ?
N1 Co2 O2 86.40(18) . . ?
N1 Co2 O7 93.87(18) . . ?
N1 Co2 O8 169.01(17) . . ?
N2 Co2 Co7 126.94(13) . . ?
N2 Co2 O1 168.69(17) . . ?
N2 Co2 O2 94.19(18) . . ?
N2 Co2 O7 86.05(17) . . ?
N2 Co2 O8 83.30(17) . . ?
N2 Co2 N1 104.65(19) . . ?
O8 Co3 O2 72.89(13) . . ?
O16 Co3 O2 93.71(14) . . ?
O16 Co3 O8 81.43(12) . . ?
O19 Co3 O2 160.78(15) . . ?
O19 Co3 O8 91.42(13) . . ?
O19 Co3 O16 72.56(13) . . ?
N9 Co3 O2 97.94(16) . . ?
N9 Co3 O8 89.35(15) . . ?
N9 Co3 O16 162.35(15) . . ?
N9 Co3 O19 92.78(16) . . ?
N10 Co3 O2 95.02(16) . . ?
N10 Co3 O8 164.69(15) . . ?
N10 Co3 O16 90.22(15) . . ?
N10 Co3 O19 98.33(16) . . ?
N10 Co3 N9 101.86(18) . . ?
O16 Co4 Co7 44.98(11) . . ?
O17 Co4 Co7 89.92(12) . . ?
O17 Co4 O16 93.83(16) . . ?
O19 Co4 Co7 88.45(11) . . ?
O19 Co4 O16 85.34(15) . . ?
O19 Co4 O17 178.30(16) . . ?
O20 Co4 Co7 44.35(10) . . ?
O20 Co4 O16 89.32(15) . . ?
O20 Co4 O17 85.03(15) . . ?
O20 Co4 O19 93.47(15) . . ?
N5 Co4 Co7 127.81(13) . . ?
N5 Co4 O16 83.53(17) . . ?
N5 Co4 O17 84.94(17) . . ?
N5 Co4 O19 96.43(17) . . ?
N5 Co4 O20 167.26(17) . . ?
N6 Co4 Co7 126.84(13) . . ?
N6 Co4 O16 167.63(17) . . ?
N6 Co4 O17 95.50(18) . . ?
N6 Co4 O19 85.12(17) . . ?
N6 Co4 O20 83.43(17) . . ?
N6 Co4 N5 105.35(19) . . ?
O15 Co5 O11 73.45(14) . . ?
O17 Co5 O11 93.62(14) . . ?
O17 Co5 O15 164.49(15) . . ?
O20 Co5 O11 80.76(12) . . ?
O20 Co5 O15 95.46(14) . . ?
O20 Co5 O17 73.57(14) . . ?
N11 Co5 O11 162.38(17) . . ?
N11 Co5 O15 91.38(17) . . ?
N11 Co5 O17 99.80(18) . . ?
N11 Co5 O20 92.09(16) . . ?
N12 Co5 O11 90.27(16) . . ?
N12 Co5 O15 93.15(17) . . ?
N12 Co5 O17 95.49(17) . . ?
N12 Co5 O20 165.24(16) . . ?
N12 Co5 N11 99.67(19) . . ?
O10 Co6 Co7 89.55(11) . . ?
O11 Co6 Co7 43.55(11) . . ?
O11 Co6 O10 95.11(16) . . ?
O13 Co6 Co7 44.96(11) . . ?
O13 Co6 O10 85.69(15) . . ?
O13 Co6 O11 88.50(15) . . ?
O15 Co6 Co7 91.78(11) . . ?
O15 Co6 O10 178.43(16) . . ?
O15 Co6 O11 86.42(15) . . ?
O15 Co6 O13 94.66(15) . . ?
N3 Co6 Co7 126.90(13) . . ?
N3 Co6 O10 84.63(17) . . ?
N3 Co6 O11 84.43(17) . . ?
N3 Co6 O13 167.44(17) . . ?
N3 Co6 O15 95.23(17) . . ?
N4 Co6 Co7 128.49(14) . . ?
N4 Co6 O10 93.66(18) . . ?
N4 Co6 O11 167.99(17) . . ?
N4 Co6 O13 84.00(17) . . ?
N4 Co6 O15 84.86(17) . . ?
N4 Co6 N3 104.57(19) . . ?
Co4 Co7 Co2 120.66(3) . . ?
Co6 Co7 Co2 119.60(3) . . ?
Co6 Co7 Co4 119.74(3) . . ?
O1 Co7 Co2 39.77(9) . . ?
O1 Co7 Co4 135.93(10) . . ?
O1 Co7 Co6 93.06(10) . . ?
O8 Co7 Co2 39.54(10) . . ?
O8 Co7 Co4 93.82(10) . . ?
O8 Co7 Co6 135.01(10) . . ?
O8 Co7 O1 79.32(13) . . ?
O11 Co7 Co2 135.44(10) . . ?
O11 Co7 Co4 93.56(10) . . ?
O11 Co7 Co6 38.90(10) . . ?
O11 Co7 O1 95.95(14) . . ?
O11 Co7 O8 172.57(14) . . ?
O13 Co7 Co2 94.04(10) . . ?
O13 Co7 Co4 133.85(10) . . ?
O13 Co7 Co6 39.15(9) . . ?
O13 Co7 O1 90.21(14) . . ?
O13 Co7 O8 96.15(14) . . ?
O13 Co7 O11 78.04(13) . . ?
O16 Co7 Co2 95.44(10) . . ?
O16 Co7 Co4 39.64(10) . . ?
O16 Co7 Co6 133.38(10) . . ?
O16 Co7 O1 96.63(14) . . ?
O16 Co7 O8 91.61(14) . . ?
O16 Co7 O11 94.64(14) . . ?
O16 Co7 O13 170.49(14) . . ?
O20 Co7 Co2 134.65(10) . . ?
O20 Co7 Co4 39.58(10) . . ?
O20 Co7 Co6 93.77(10) . . ?
O20 Co7 O1 173.12(14) . . ?
O20 Co7 O8 95.24(14) . . ?
O20 Co7 O11 89.88(14) . . ?
O20 Co7 O13 94.58(14) . . ?
O20 Co7 O16 79.21(13) . . ?
C26 S1 Na1 87.6(2) . 2_676 ?
O3 Na1 S1 86.85(14) . 2_676 ?
O4 Na1 S1 85.79(15) . 2_676 ?
O4 Na1 O3 87.65(19) . . ?
O5 Na1 S1 106.5(3) . 2_676 ?
O5 Na1 O3 76.5(2) . . ?
O5 Na1 O4 159.0(3) . . ?
O6 Na1 S1 101.16(17) . 2_676 ?
O6 Na1 O3 156.2(2) . . ?
O6 Na1 O4 115.1(2) . . ?
O6 Na1 O5 79.7(2) . . ?
Co2 O1 Co1 94.58(14) . . ?
Co7 O1 Co1 94.19(13) . . ?
Co7 O1 Co2 95.09(14) . . ?
C3 O1 Co1 123.0(3) . . ?
C3 O1 Co2 108.8(3) . . ?
C3 O1 Co7 132.4(3) . . ?
Co3 O2 Co2 106.45(17) . . ?
C1 O2 Co2 110.9(3) . . ?
C1 O2 Co3 134.8(3) . . ?
C4 O3 Na1 115.3(3) . . ?
Co2 O7 Co1 105.69(17) . . ?
C5 O7 Co1 135.3(3) . . ?
C5 O7 Co2 110.7(3) . . ?
Co3 O8 Co2 95.20(14) . . ?
Co7 O8 Co2 96.23(15) . . ?
Co7 O8 Co3 94.31(13) . . ?
C7 O8 Co2 108.6(3) . . ?
C7 O8 Co3 123.8(3) . . ?
C7 O8 Co7 130.6(3) . . ?
Co6 O10 Co1 105.91(17) . . ?
C9 O10 Co1 130.8(3) . . ?
C9 O10 Co6 110.5(3) . . ?
Co6 O11 Co5 95.88(14) . . ?
Co7 O11 Co5 94.62(13) . . ?
Co7 O11 Co6 97.54(15) . . ?
C12 O11 Co5 121.1(3) . . ?
C12 O11 Co6 110.0(3) . . ?
C12 O11 Co7 130.7(3) . . ?
Co6 O13 Co1 95.25(14) . . ?
Co7 O13 Co1 93.70(13) . . ?
Co7 O13 Co6 95.88(15) . . ?
C13 O13 Co1 119.2(3) . . ?
C13 O13 Co6 110.0(3) . . ?
C13 O13 Co7 134.5(3) . . ?
Co6 O15 Co5 104.23(16) . . ?
C15 O15 Co5 131.5(3) . . ?
C15 O15 Co6 110.2(3) . . ?
Co4 O16 Co3 94.63(14) . . ?
Co7 O16 Co3 92.64(13) . . ?
Co7 O16 Co4 95.38(15) . . ?
C17 O16 Co3 123.2(3) . . ?
C17 O16 Co4 109.2(3) . . ?
C17 O16 Co7 133.1(3) . . ?
Co5 O17 Co4 106.62(17) . . ?
C20 O17 Co4 111.6(3) . . ?
C20 O17 Co5 132.9(3) . . ?
Co4 O19 Co3 107.46(16) . . ?
C21 O19 Co3 133.5(3) . . ?
C21 O19 Co4 111.0(3) . . ?
Co5 O20 Co4 94.77(14) . . ?
Co7 O20 Co4 96.07(15) . . ?
Co7 O20 Co5 94.73(13) . . ?
C24 O20 Co4 109.7(3) . . ?
C24 O20 Co5 122.7(3) . . ?
C24 O20 Co7 130.9(3) . . ?
C2 N1 Co2 97.5(3) . . ?
C6 N2 Co2 98.0(3) . . ?
C10 N3 Co6 97.2(3) . . ?
C14 N4 Co6 98.5(3) . . ?
C18 N5 Co4 97.8(3) . . ?
C22 N6 Co4 98.3(3) . . ?
C26 N7 Co1 166.3(5) . . ?
C25 N8 Co1 172.6(5) . . ?
C27 N9 Co3 151.3(4) . . ?
C28 N10 Co3 173.6(5) . . ?
C30 N11 Co5 157.5(5) . . ?
C29 N12 Co5 176.3(4) . . ?
C2 C1 O2 107.7(4) . . ?
C1 C2 N1 104.4(4) . . ?
C3 C2 N1 105.3(4) . . ?
C3 C2 C1 110.5(4) . . ?
C4 C2 N1 110.0(4) . . ?
C4 C2 C1 114.3(5) . . ?
C4 C2 C3 111.8(4) . . ?
C2 C3 O1 109.2(4) . . ?
C2 C4 O3 111.4(4) . . ?
C6 C5 O7 107.8(4) . . ?
C5 C6 N2 104.4(4) . . ?
C7 C6 N2 105.4(4) . . ?
C7 C6 C5 109.7(4) . . ?
C8 C6 N2 111.8(4) . . ?
C8 C6 C5 113.2(5) . . ?
C8 C6 C7 111.8(4) . . ?
C6 C7 O8 109.5(4) . . ?
C6 C8 O9 110.4(5) . . ?
C10 C9 O10 109.4(4) . . ?
C9 C10 N3 104.5(4) . . ?
C11 C10 N3 113.3(4) . . ?
C11 C10 C9 112.5(5) . . ?
C12 C10 N3 105.1(4) . . ?
C12 C10 C9 110.2(5) . . ?
C12 C10 C11 110.8(5) . . ?
C10 C11 O12 110.3(5) . . ?
C10 C12 O11 109.0(4) . . ?
C14 C13 O13 108.8(4) . . ?
C13 C14 N4 104.9(4) . . ?
C15 C14 N4 105.1(4) . . ?
C15 C14 C13 109.4(4) . . ?
C16 C14 N4 112.4(4) . . ?
C16 C14 C13 111.5(4) . . ?
C16 C14 C15 113.1(4) . . ?
C14 C15 O15 108.8(4) . . ?
C14 C16 O14 110.7(5) . . ?
C18 C17 O16 109.8(4) . . ?
C17 C18 N5 104.2(4) . . ?
C19 C18 N5 113.5(5) . . ?
C19 C18 C17 111.9(5) . . ?
C20 C18 N5 104.1(4) . . ?
C20 C18 C17 111.3(5) . . ?
C20 C18 C19 111.4(5) . . ?
O18A C19 O18 111.6(8) . . ?
C18 C19 O18 115.7(7) . . ?
C18 C19 O18A 107.6(6) . . ?
C18 C20 O17 108.3(4) . . ?
C22 C21 O19 108.4(4) . . ?
C21 C22 N6 103.5(4) . . ?
C23 C22 N6 113.2(4) . . ?
C23 C22 C21 112.2(4) . . ?
C24 C22 N6 104.9(4) . . ?
C24 C22 C21 111.3(4) . . ?
C24 C22 C23 111.2(4) . . ?
O21A C23 O21 123.3(7) . . ?
C22 C23 O21 112.0(6) . . ?
C22 C23 O21A 110.9(5) . . ?
C22 C24 O20 109.0(4) . . ?
N8 C25 S2 178.0(6) . . ?
N7 C26 S1 179.6(5) . . ?
N9 C27 S4 179.4(5) . . ?
N10 C28 S3 179.2(5) . . ?
N12 C29 S6 179.3(5) . . ?
N11 C30 S5 179.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 2005499'
_audit_update_record             
;
2021-03-31 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '2(C38 H64 Co7 N12 O17.5 S6), 2(O)'
_chemical_formula_sum            'C76 H128 Co14 N24 O37 S12'
_chemical_formula_weight         3179.86
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.3559(8)
_cell_length_b                   12.4348(8)
_cell_length_c                   20.8341(13)
_cell_angle_alpha                82.586(2)
_cell_angle_beta                 81.206(2)
_cell_angle_gamma                68.792(2)
_cell_volume                     2939.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.91
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1594 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.8903.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.7961
_exptl_crystal_description       block
_exptl_crystal_F_000             1625.0296
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48182
_diffrn_reflns_theta_full        25.0471
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.51
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                8981
_reflns_number_total             10401
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.1830
_refine_diff_density_min         -3.2798
_refine_diff_density_rms         0.2008
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             8.1172
_refine_ls_goodness_of_fit_ref   1.0464
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    104
_refine_ls_number_parameters     758
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      1.0464
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+33.0036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2202
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C1a) = Uanis(S6) = Uanis(C32)
3. Others
 Fixed Sof: O2(0.5) H2(0.5) O6a(0.5) O6b(0.5) H6b(0.5) C12(0.5) C13(0.5)
 O19(0.5) O20(0.5)
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2a), N5(H5), N6(H6), N9(H9), N10(H10)
4.b Secondary CH2 refined with riding coordinates:
 N3(H3a,H3b), C1(H1a,H1b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6c), C7(H7a,H7b),
 C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b), C14(H14a,H14b), C16(H16a,H16b),
 C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b), C22(H22a,H22b),
  C23(H23a,H23b), C24(H24a,H24b), C27(H27a,H27b), C29(H29a,H29b), C30(H30a,
 H30b), C31(H31a,H31b), C32(H32a,H32b), C33(H33a,H33b), C35(H35a,H35b),
 C36(H36a,H36b), C37(H37a,H37b)
4.c Tetrahedral OH refined with riding coordinates:
 O14(H14)
4.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O6b(H6b), O7(H7), O16(H16)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.71902(7) 0.18026(7) 0.25392(4) 0.0154(2) Uani 1.000000 . U
Co2 Co 0.70631(9) 0.13531(10) 0.12016(5) 0.0276(3) Uani 1.000000 . U
Co3 Co 0.52643(9) 0.35945(10) 0.17094(5) 0.0313(3) Uani 1.000000 . U
Co4 Co 0.54992(8) 0.39216(7) 0.31023(4) 0.0178(2) Uani 1.000000 . U
Co5 Co 0.72949(7) 0.23093(7) 0.39995(4) 0.0149(2) Uani 1.000000 . U
Co6 Co 0.89803(7) 0.01571(7) 0.33236(4) 0.0168(2) Uani 1.000000 . U
Co7 Co 0.90234(8) -0.05199(9) 0.19244(5) 0.0241(2) Uani 1.000000 . U
S1 S 0.5910(8) 0.6610(6) 0.0220(3) 0.165(3) Uani 1.000000 . U
S2 S 0.1142(7) 0.5175(13) 0.1646(5) 0.292(7) Uani 1.000000 . U
S3 S 0.8965(2) 0.46504(19) 0.48128(13) 0.0459(6) Uani 1.000000 . U
S4 S 0.59450(17) 0.03516(18) 0.59168(9) 0.0319(4) Uani 1.000000 . U
S5 S 1.3103(2) -0.2617(3) 0.19691(13) 0.0612(8) Uani 1.000000 . U
S6 S 0.8771(7) -0.3900(6) 0.1125(3) 0.203(4) Uani 1.000000 . U
O1 O 0.7186(4) 0.2604(5) 0.1591(2) 0.0249(11) Uani 1.000000 . U
O2 O 0.8087(11) 0.3959(11) -0.0231(6) 0.045(3) Uani 0.500000 . U
H2 H 0.829(8) 0.409(13) -0.063(3) 0.068(5) Uiso 0.500000 GR .
O3 O 0.8684(4) 0.0537(5) 0.1112(2) 0.0289(12) Uani 1.000000 . U
O4 O 0.7050(4) 0.0517(5) 0.2030(2) 0.0246(11) Uani 1.000000 . U
O5 O 0.5444(4) 0.2161(5) 0.1298(3) 0.0344(13) Uani 1.000000 . U
O6a O 0.4370(15) -0.0761(16) 0.1904(8) 0.077(5) Uani 0.500000 . U
O6b O 0.6005(12) -0.1889(12) 0.1413(6) 0.049(4) Uani 0.500000 . U
H6b H 0.615(15) -0.216(8) 0.105(3) 0.074(5) Uiso 0.500000 GR .
O7 O 1.1938(6) 0.1984(6) 0.2447(3) 0.0477(16) Uani 1.000000 . U
H7 H 1.203(11) 0.240(4) 0.2707(13) 0.072(2) Uiso 1.000000 GR .
O8 O 0.9007(4) 0.0965(4) 0.2489(2) 0.0181(9) Uani 1.000000 . U
O9 O 0.9007(4) 0.1363(4) 0.3774(2) 0.0189(10) Uani 1.000000 . U
O10 O 0.8970(4) -0.1048(4) 0.2876(2) 0.0239(10) Uani 1.000000 . U
O11 O 0.7326(4) 0.0850(4) 0.3445(2) 0.0159(9) Uani 1.000000 . U
O12 O 0.6570(5) -0.2295(5) 0.4215(3) 0.0381(14) Uani 1.000000 . U
O13 O 0.7164(4) 0.3224(4) 0.2989(2) 0.0178(9) Uani 1.000000 . U
O14 O 0.7732(6) 0.6009(5) 0.3410(3) 0.0489(16) Uani 1.000000 . U
H14 H 0.8004(6) 0.6529(5) 0.3435(3) 0.073(2) Uiso 1.000000 R .
O15 O 0.5417(4) 0.4714(4) 0.2272(2) 0.0278(11) Uani 1.000000 . U
O16 O 0.1900(5) 0.3455(6) 0.3296(3) 0.0422(15) Uani 1.000000 . U
H16 H 0.137(6) 0.410(4) 0.335(3) 0.063(2) Uiso 1.000000 GR .
O17 O 0.5589(4) 0.3132(4) 0.3936(2) 0.0171(9) Uani 1.000000 . U
O18 O 0.5376(4) 0.2690(4) 0.2703(2) 0.0206(10) Uani 1.000000 . U
N1 N 0.6690(6) 0.0132(8) 0.0926(3) 0.0403(19) Uani 1.000000 . U
H1 H 0.7301(6) -0.0561(8) 0.0998(3) 0.048(2) Uiso 1.000000 R .
N2 N 0.7353(6) 0.2217(8) 0.0396(3) 0.0420(19) Uani 1.000000 . U
H2a H 0.6758(6) 0.2936(8) 0.0394(3) 0.050(2) Uiso 1.000000 R .
N3 N 0.5403(7) 0.4493(11) 0.0804(4) 0.078(4) Uani 1.000000 . U
H3a H 0.5960(7) 0.3950(11) 0.0553(4) 0.093(4) Uiso 1.000000 R .
H3b H 0.4708(7) 0.4619(11) 0.0647(4) 0.093(4) Uiso 1.000000 R .
N4 N 0.3442(6) 0.4280(10) 0.1866(4) 0.067(3) Uani 1.000000 . U
N5 N 0.3823(5) 0.4354(5) 0.3297(3) 0.0248(13) Uani 1.000000 . U
H5 H 0.3513(5) 0.4480(5) 0.2903(3) 0.0297(15) Uiso 1.000000 R .
N6 N 0.5839(5) 0.5168(5) 0.3368(3) 0.0239(13) Uani 1.000000 . U
H6 H 0.6260(5) 0.4889(5) 0.3725(3) 0.0286(15) Uiso 1.000000 R .
N7 N 0.7620(5) 0.3605(5) 0.4348(3) 0.0246(13) Uani 1.000000 . U
N8 N 0.7042(5) 0.1368(5) 0.4882(3) 0.0225(12) Uani 1.000000 . U
N9 N 0.8729(5) -0.0760(5) 0.4108(3) 0.0240(13) Uani 1.000000 . U
H9 H 0.8350(5) -0.0254(5) 0.4430(3) 0.0288(15) Uiso 1.000000 R .
N10 N 1.0651(5) -0.0262(5) 0.3170(3) 0.0235(13) Uani 1.000000 . U
H10 H 1.0901(5) -0.0667(5) 0.2798(3) 0.0282(15) Uiso 1.000000 R .
N11 N 1.0849(6) -0.1132(6) 0.1773(3) 0.0282(14) Uani 1.000000 . U
N12 N 0.8757(5) -0.1944(6) 0.1551(3) 0.0291(15) Uani 1.000000 . U
C1 C 0.6215(7) -0.0059(8) 0.2088(4) 0.0311(18) Uani 1.000000 . U
H1a H 0.6607(7) -0.0901(8) 0.2185(4) 0.037(2) Uiso 1.000000 R .
H1b H 0.5596(7) 0.0236(8) 0.2449(4) 0.037(2) Uiso 1.000000 R .
C38 C 1.1763(8) -0.1745(8) 0.1856(4) 0.038(2) Uani 1.000000 . U
C2 C 0.5670(7) 0.0167(9) 0.1441(4) 0.039(2) Uani 1.000000 . U
C3 C 0.5150(9) -0.0762(11) 0.1373(5) 0.056(3) Uani 1.000000 . U
C4 C 0.4801(7) 0.1393(9) 0.1382(4) 0.039(2) Uani 1.000000 . U
H4a H 0.4234(7) 0.1546(9) 0.1780(4) 0.047(2) Uiso 1.000000 R .
H4b H 0.4364(7) 0.1504(9) 0.1004(4) 0.047(2) Uiso 1.000000 R .
C5 C 0.6475(9) 0.0259(12) 0.0226(4) 0.058(3) Uani 1.000000 . U
H5a H 0.6413(9) -0.0461(12) 0.0108(4) 0.069(4) Uiso 1.000000 R .
H5b H 0.5734(9) 0.0902(12) 0.0156(4) 0.069(4) Uiso 1.000000 R .
C6 C 0.7489(9) 0.0506(12) -0.0195(4) 0.063(3) Uani 1.000000 . U
H6a H 0.8223(9) 0.0002(12) -0.0020(4) 0.076(4) Uiso 1.000000 R .
H6c H 0.7522(9) 0.0290(12) -0.0641(4) 0.076(4) Uiso 1.000000 R .
C7 C 0.7437(9) 0.1744(12) -0.0239(4) 0.062(3) Uani 1.000000 . U
H7a H 0.6753(9) 0.2237(12) -0.0463(4) 0.074(4) Uiso 1.000000 R .
H7b H 0.8145(9) 0.1803(12) -0.0514(4) 0.074(4) Uiso 1.000000 R .
C8 C 0.8431(7) 0.2387(8) 0.0557(4) 0.037(2) Uani 1.000000 . U
C9 C 0.8953(9) 0.3095(10) 0.0023(4) 0.051(3) Uani 1.000000 . U
H9a H 0.9440(9) 0.2592(10) -0.0322(4) 0.061(3) Uiso 1.000000 R .
H9b H 0.9456(9) 0.3408(10) 0.0211(4) 0.061(3) Uiso 1.000000 R .
C10 C 0.9290(7) 0.1178(8) 0.0698(4) 0.0351(19) Uani 1.000000 . U
H10a H 0.9937(7) 0.1216(8) 0.0911(4) 0.042(2) Uiso 1.000000 R .
H10b H 0.9625(7) 0.0801(8) 0.0286(4) 0.042(2) Uiso 1.000000 R .
C11 C 0.8009(7) 0.3033(7) 0.1184(4) 0.0290(16) Uani 1.000000 . U
H11a H 0.7637(7) 0.3873(7) 0.1070(4) 0.035(2) Uiso 1.000000 R .
H11b H 0.8684(7) 0.2916(7) 0.1420(4) 0.035(2) Uiso 1.000000 R .
C12 C 0.5635(16) 0.551(2) 0.0605(8) 0.053(6) Uani 0.500000 . U
C13 C 0.260(2) 0.4552(19) 0.1771(9) 0.058(6) Uani 0.500000 . U
C14 C 0.6026(7) 0.5506(7) 0.2194(4) 0.0338(18) Uani 1.000000 . U
H14a H 0.6587(7) 0.5376(7) 0.1794(4) 0.041(2) Uiso 1.000000 R .
H14b H 0.5468(7) 0.6312(7) 0.2157(4) 0.041(2) Uiso 1.000000 R .
C15 C 0.6670(7) 0.5306(6) 0.2789(4) 0.0279(16) Uani 1.000000 . U
C16 C 0.7157(8) 0.6251(6) 0.2830(4) 0.0338(18) Uani 1.000000 . U
H16a H 0.6516(8) 0.7011(6) 0.2842(4) 0.041(2) Uiso 1.000000 R .
H16b H 0.7721(8) 0.6281(6) 0.2441(4) 0.041(2) Uiso 1.000000 R .
C17 C 0.7659(6) 0.4103(6) 0.2780(3) 0.0214(14) Uani 1.000000 . U
H17a H 0.8234(6) 0.4061(6) 0.3074(3) 0.0256(17) Uiso 1.000000 R .
H17b H 0.8070(6) 0.3986(6) 0.2334(3) 0.0256(17) Uiso 1.000000 R .
C18 C 0.4814(7) 0.6203(6) 0.3553(4) 0.0338(18) Uani 1.000000 . U
H18a H 0.5066(7) 0.6722(6) 0.3770(4) 0.041(2) Uiso 1.000000 R .
H18b H 0.4465(7) 0.6635(6) 0.3158(4) 0.041(2) Uiso 1.000000 R .
C19 C 0.3915(7) 0.5833(6) 0.4010(4) 0.0349(19) Uani 1.000000 . U
H19a H 0.4323(7) 0.5215(6) 0.4330(4) 0.042(2) Uiso 1.000000 R .
H19b H 0.3397(7) 0.6499(6) 0.4254(4) 0.042(2) Uiso 1.000000 R .
C20 C 0.3166(7) 0.5391(6) 0.3673(4) 0.0334(18) Uani 1.000000 . U
H20a H 0.2724(7) 0.6025(6) 0.3371(4) 0.040(2) Uiso 1.000000 R .
H20b H 0.2589(7) 0.5196(6) 0.4007(4) 0.040(2) Uiso 1.000000 R .
C21 C 0.3810(6) 0.3193(6) 0.3607(3) 0.0205(14) Uani 1.000000 . U
C22 C 0.2595(6) 0.3134(7) 0.3826(4) 0.0261(15) Uani 1.000000 . U
H22a H 0.2202(6) 0.3660(7) 0.4176(4) 0.0313(19) Uiso 1.000000 R .
H22b H 0.2668(6) 0.2337(7) 0.4006(4) 0.0313(19) Uiso 1.000000 R .
C23 C 0.4542(6) 0.2901(6) 0.4169(3) 0.0189(13) Uani 1.000000 . U
H23a H 0.4729(6) 0.2075(6) 0.4327(3) 0.0227(16) Uiso 1.000000 R .
H23b H 0.4108(6) 0.3379(6) 0.4534(3) 0.0227(16) Uiso 1.000000 R .
C24 C 0.4446(6) 0.2359(6) 0.3068(3) 0.0208(14) Uani 1.000000 . U
H24a H 0.3883(6) 0.2377(6) 0.2773(3) 0.0250(17) Uiso 1.000000 R .
H24b H 0.4768(6) 0.1559(6) 0.3269(3) 0.0250(17) Uiso 1.000000 R .
C25 C 0.8175(6) 0.4045(6) 0.4538(4) 0.0261(16) Uani 1.000000 . U
C26 C 0.6581(6) 0.0960(6) 0.5308(3) 0.0189(14) Uani 1.000000 . U
C27 C 1.0034(6) 0.1626(7) 0.3560(3) 0.0244(15) Uani 1.000000 . U
H27a H 0.9828(6) 0.2464(7) 0.3433(3) 0.0293(18) Uiso 1.000000 R .
H27b H 1.0538(6) 0.1420(7) 0.3916(3) 0.0293(18) Uiso 1.000000 R .
C28 C 1.0682(6) 0.0935(6) 0.2977(3) 0.0220(14) Uani 1.000000 . U
C29 C 0.9966(6) 0.1381(6) 0.2394(3) 0.0208(14) Uani 1.000000 . U
H29a H 1.0470(6) 0.1107(6) 0.1988(3) 0.0250(17) Uiso 1.000000 R .
H29b H 0.9667(6) 0.2237(6) 0.2352(3) 0.0250(17) Uiso 1.000000 R .
C30 C 1.1923(6) 0.0937(7) 0.2779(4) 0.0306(17) Uani 1.000000 . U
H30a H 1.2358(6) 0.0298(7) 0.2497(4) 0.037(2) Uiso 1.000000 R .
H30b H 1.2325(6) 0.0794(7) 0.3174(4) 0.037(2) Uiso 1.000000 R .
C31 C 1.1349(7) -0.0989(7) 0.3690(4) 0.0344(18) Uani 1.000000 . U
H31a H 1.1854(7) -0.1732(7) 0.3512(4) 0.041(2) Uiso 1.000000 R .
H31b H 1.1873(7) -0.0599(7) 0.3783(4) 0.041(2) Uiso 1.000000 R .
C32 C 1.074(2) -0.125(2) 0.4300(11) 0.203(4) Uani 1.000000 . U
H32a H 1.135(2) -0.184(2) 0.4548(11) 0.244(5) Uiso 1.000000 R .
H32b H 1.047(2) -0.054(2) 0.4536(11) 0.244(5) Uiso 1.000000 R .
C33 C 0.9779(7) -0.1655(7) 0.4372(5) 0.041(2) Uani 1.000000 . U
H33a H 0.9579(7) -0.1855(7) 0.4840(5) 0.050(3) Uiso 1.000000 R .
H33b H 1.0008(7) -0.2365(7) 0.4140(5) 0.050(3) Uiso 1.000000 R .
C34 C 0.7842(6) -0.1153(6) 0.3900(3) 0.0228(15) Uani 1.000000 . U
C35 C 0.8420(7) -0.1754(6) 0.3281(4) 0.0299(17) Uani 1.000000 . U
H35a H 0.7826(7) -0.1866(6) 0.3054(4) 0.036(2) Uiso 1.000000 R .
H35b H 0.9005(7) -0.2522(6) 0.3389(4) 0.036(2) Uiso 1.000000 R .
C36 C 0.6840(6) -0.0011(5) 0.3728(3) 0.0168(13) Uani 1.000000 . U
H36a H 0.6308(6) 0.0260(5) 0.4127(3) 0.0201(15) Uiso 1.000000 R .
H36b H 0.6382(6) -0.0147(5) 0.3416(3) 0.0201(15) Uiso 1.000000 R .
C37 C 0.7394(7) -0.1914(6) 0.4430(4) 0.0301(17) Uani 1.000000 . U
H37a H 0.7027(7) -0.1471(6) 0.4817(4) 0.036(2) Uiso 1.000000 R .
H37b H 0.8063(7) -0.2596(6) 0.4563(4) 0.036(2) Uiso 1.000000 R .
C1a C 0.882(2) -0.270(2) 0.1427(11) 0.203(4) Uani 1.000000 . U
O19 O 0.0212(11) 0.5382(9) 0.3291(10) 0.074(5) Uani 0.500000 . U
O20 O 1.1627(16) 0.2405(18) 0.1114(7) 0.090(7) Uani 0.500000 . U


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 Co2 2.9499(12) . ?
Co1 Co4 2.9580(12) . ?
Co1 Co6 2.9525(12) . ?
Co1 O1 2.095(5) . ?
Co1 O4 2.099(5) . ?
Co1 O8 2.098(4) . ?
Co1 O11 2.091(4) . ?
Co1 O13 2.092(5) . ?
Co1 O18 2.106(5) . ?
Co2 O1 1.906(5) . ?
Co2 O3 1.882(5) . ?
Co2 O4 1.898(5) . ?
Co2 O5 1.879(5) . ?
Co2 N1 1.913(7) . ?
Co2 N2 1.930(7) . ?
Co3 O1 2.236(5) . ?
Co3 O5 2.003(6) . ?
Co3 O15 2.007(5) . ?
Co3 O18 2.223(5) . ?
Co3 N3 2.081(8) . ?
Co3 N4 2.089(7) . ?
Co4 O13 1.911(5) . ?
Co4 O15 1.874(5) . ?
Co4 O17 1.880(4) . ?
Co4 O18 1.896(5) . ?
Co4 N5 1.933(6) . ?
Co4 N6 1.911(6) . ?
Co5 O9 2.029(5) . ?
Co5 O11 2.260(4) . ?
Co5 O13 2.260(4) . ?
Co5 O17 1.999(4) . ?
Co5 N7 2.035(6) . ?
Co5 N8 2.093(6) . ?
Co6 O8 1.894(5) . ?
Co6 O9 1.881(4) . ?
Co6 O10 1.869(5) . ?
Co6 O11 1.900(4) . ?
Co6 N9 1.921(6) . ?
Co6 N10 1.923(6) . ?
Co7 O3 2.003(5) . ?
Co7 O4 2.300(5) . ?
Co7 O8 2.307(5) . ?
Co7 O10 2.005(5) . ?
Co7 N11 2.090(6) . ?
Co7 N12 2.169(6) . ?
S1 C12 1.61(3) . ?
S2 C13 1.74(3) . ?
S3 C25 1.630(7) . ?
S4 C26 1.636(7) . ?
S5 C38 1.651(10) . ?
S6 C1a 1.713(16) . ?
O1 C11 1.431(8) . ?
O2 H2 0.8400 . ?
O2 C9 1.332(16) . ?
O3 C10 1.413(9) . ?
O4 C1 1.437(8) . ?
O5 C4 1.427(10) . ?
O6a C3 1.351(18) . ?
O6b H6b 0.8400 . ?
O6b C3 1.418(18) . ?
O7 H7 0.8400 . ?
O7 C30 1.399(10) . ?
O8 C29 1.434(7) . ?
O9 C27 1.416(8) . ?
O10 C35 1.418(8) . ?
O11 C36 1.431(7) . ?
O12 C37 1.416(10) . ?
O13 C17 1.428(7) . ?
O14 H14 0.8400 . ?
O14 C16 1.439(10) . ?
O15 C14 1.421(9) . ?
O16 H16 0.8400 . ?
O16 C22 1.430(9) . ?
O17 C23 1.427(8) . ?
O18 C24 1.437(8) . ?
N1 H1 0.9300 . ?
N1 C2 1.517(9) . ?
N1 C5 1.501(11) . ?
N2 H2a 0.9300 . ?
N2 C7 1.491(11) . ?
N2 C8 1.513(10) . ?
N3 H3a 0.9200 . ?
N3 H3b 0.9200 . ?
N3 C12 1.40(3) . ?
N4 C13 1.01(3) . ?
N5 H5 0.9300 . ?
N5 C20 1.498(9) . ?
N5 C21 1.508(9) . ?
N6 H6 0.9300 . ?
N6 C15 1.495(9) . ?
N6 C18 1.486(9) . ?
N7 C25 1.157(9) . ?
N8 C26 1.144(9) . ?
N9 H9 0.9300 . ?
N9 C33 1.497(9) . ?
N9 C34 1.487(9) . ?
N10 H10 0.9300 . ?
N10 C28 1.504(9) . ?
N10 C31 1.485(9) . ?
N11 C38 1.135(11) . ?
N12 C1a 0.984(17) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.547(11) . ?
C2 C3 1.540(12) . ?
C2 C4 1.516(14) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C5 C6 1.518(13) . ?
C6 H6a 0.9900 . ?
C6 H6c 0.9900 . ?
C6 C7 1.509(17) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C8 C9 1.539(11) . ?
C8 C10 1.517(13) . ?
C8 C11 1.544(11) . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C14 C15 1.521(11) . ?
C15 C16 1.517(10) . ?
C15 C17 1.552(10) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C18 C19 1.511(11) . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C19 C20 1.523(12) . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C21 C22 1.527(9) . ?
C21 C23 1.517(9) . ?
C21 C24 1.546(9) . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C27 C28 1.525(10) . ?
C28 C29 1.538(9) . ?
C28 C30 1.526(9) . ?
C29 H29a 0.9900 . ?
C29 H29b 0.9900 . ?
C30 H30a 0.9900 . ?
C30 H30b 0.9900 . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C31 C32 1.436(18) . ?
C32 H32a 0.9900 . ?
C32 H32b 0.9900 . ?
C32 C33 1.43(2) . ?
C33 H33a 0.9900 . ?
C33 H33b 0.9900 . ?
C34 C35 1.520(10) . ?
C34 C36 1.553(9) . ?
C34 C37 1.531(9) . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C36 H36a 0.9900 . ?
C36 H36b 0.9900 . ?
C37 H37a 0.9900 . ?
C37 H37b 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Co4 Co1 Co2 119.61(4) . . ?
Co6 Co1 Co2 120.74(4) . . ?
Co6 Co1 Co4 119.64(4) . . ?
O1 Co1 Co2 40.08(14) . . ?
O1 Co1 Co4 93.07(15) . . ?
O1 Co1 Co6 135.54(14) . . ?
O4 Co1 Co2 39.87(14) . . ?
O4 Co1 Co4 134.44(14) . . ?
O4 Co1 Co6 94.20(15) . . ?
O4 Co1 O1 79.9(2) . . ?
O8 Co1 Co2 94.14(13) . . ?
O8 Co1 Co4 134.99(13) . . ?
O8 Co1 Co6 39.70(12) . . ?
O8 Co1 O1 95.98(18) . . ?
O8 Co1 O4 90.57(19) . . ?
O11 Co1 Co2 135.76(12) . . ?
O11 Co1 Co4 92.89(12) . . ?
O11 Co1 Co6 39.85(12) . . ?
O11 Co1 O1 174.03(18) . . ?
O11 Co1 O4 96.06(18) . . ?
O11 Co1 O8 79.55(17) . . ?
O13 Co1 Co2 135.44(13) . . ?
O13 Co1 Co4 40.06(12) . . ?
O13 Co1 Co6 92.64(13) . . ?
O13 Co1 O1 95.57(19) . . ?
O13 Co1 O4 173.13(19) . . ?
O13 Co1 O8 95.10(18) . . ?
O13 Co1 O11 88.80(17) . . ?
O18 Co1 Co2 92.78(13) . . ?
O18 Co1 Co4 39.68(13) . . ?
O18 Co1 Co6 135.29(13) . . ?
O18 Co1 O1 89.16(18) . . ?
O18 Co1 O4 94.91(19) . . ?
O18 Co1 O8 173.07(18) . . ?
O18 Co1 O11 95.63(17) . . ?
O18 Co1 O13 79.74(18) . . ?
O1 Co2 Co1 45.04(14) . . ?
O3 Co2 Co1 89.51(15) . . ?
O3 Co2 O1 94.0(2) . . ?
O4 Co2 Co1 45.13(15) . . ?
O4 Co2 O1 90.2(2) . . ?
O4 Co2 O3 85.5(2) . . ?
O5 Co2 Co1 90.11(16) . . ?
O5 Co2 O1 86.0(2) . . ?
O5 Co2 O3 179.5(2) . . ?
O5 Co2 O4 94.0(2) . . ?
N1 Co2 Co1 128.3(2) . . ?
N1 Co2 O1 169.4(2) . . ?
N1 Co2 O3 94.1(3) . . ?
N1 Co2 O4 83.8(3) . . ?
N1 Co2 O5 85.9(3) . . ?
N2 Co2 Co1 128.0(2) . . ?
N2 Co2 O1 83.7(3) . . ?
N2 Co2 O3 86.0(3) . . ?
N2 Co2 O4 169.1(2) . . ?
N2 Co2 O5 94.6(3) . . ?
N2 Co2 N1 103.6(3) . . ?
O5 Co3 O1 74.8(2) . . ?
O15 Co3 O1 93.3(2) . . ?
O15 Co3 O5 164.0(2) . . ?
O18 Co3 O1 82.77(17) . . ?
O18 Co3 O5 92.8(2) . . ?
O18 Co3 O15 74.83(18) . . ?
N3 Co3 O1 90.6(3) . . ?
N3 Co3 O5 91.9(4) . . ?
N3 Co3 O15 99.0(4) . . ?
N3 Co3 O18 170.6(3) . . ?
N4 Co3 O1 171.4(3) . . ?
N4 Co3 O5 98.8(4) . . ?
N4 Co3 O15 91.9(4) . . ?
N4 Co3 O18 92.0(2) . . ?
N4 Co3 N3 95.4(3) . . ?
O13 Co4 Co1 44.79(13) . . ?
O15 Co4 Co1 90.35(17) . . ?
O15 Co4 O13 94.3(2) . . ?
O17 Co4 Co1 89.73(14) . . ?
O17 Co4 O13 85.50(19) . . ?
O17 Co4 O15 179.6(2) . . ?
O18 Co4 Co1 45.15(14) . . ?
O18 Co4 O13 89.9(2) . . ?
O18 Co4 O15 86.2(2) . . ?
O18 Co4 O17 94.2(2) . . ?
N5 Co4 Co1 128.46(18) . . ?
N5 Co4 O13 169.4(2) . . ?
N5 Co4 O15 93.9(2) . . ?
N5 Co4 O17 86.4(2) . . ?
N5 Co4 O18 83.9(2) . . ?
N6 Co4 Co1 127.09(18) . . ?
N6 Co4 O13 82.8(2) . . ?
N6 Co4 O15 86.4(2) . . ?
N6 Co4 O17 93.2(2) . . ?
N6 Co4 O18 169.2(2) . . ?
N6 Co4 N5 104.4(3) . . ?
O11 Co5 O9 74.03(17) . . ?
O13 Co5 O9 92.13(17) . . ?
O13 Co5 O11 80.72(16) . . ?
O17 Co5 O9 161.80(18) . . ?
O17 Co5 O11 91.74(17) . . ?
O17 Co5 O13 74.09(17) . . ?
N7 Co5 O9 94.5(2) . . ?
N7 Co5 O11 166.1(2) . . ?
N7 Co5 O13 92.1(2) . . ?
N7 Co5 O17 97.7(2) . . ?
N8 Co5 O9 96.8(2) . . ?
N8 Co5 O11 90.11(19) . . ?
N8 Co5 O13 165.0(2) . . ?
N8 Co5 O17 94.5(2) . . ?
N8 Co5 N7 99.2(2) . . ?
O8 Co6 Co1 45.03(13) . . ?
O9 Co6 Co1 91.11(14) . . ?
O9 Co6 O8 95.0(2) . . ?
O10 Co6 Co1 89.34(16) . . ?
O10 Co6 O8 85.0(2) . . ?
O10 Co6 O9 179.4(2) . . ?
O11 Co6 Co1 44.84(13) . . ?
O11 Co6 O8 89.87(19) . . ?
O11 Co6 O9 86.38(19) . . ?
O11 Co6 O10 94.2(2) . . ?
N9 Co6 Co1 127.32(18) . . ?
N9 Co6 O8 168.5(2) . . ?
N9 Co6 O9 93.6(2) . . ?
N9 Co6 O10 86.4(2) . . ?
N9 Co6 O11 83.1(2) . . ?
N10 Co6 Co1 128.67(18) . . ?
N10 Co6 O8 84.2(2) . . ?
N10 Co6 O9 85.7(2) . . ?
N10 Co6 O10 93.7(2) . . ?
N10 Co6 O11 169.7(2) . . ?
N10 Co6 N9 104.0(3) . . ?
O4 Co7 O3 72.82(19) . . ?
O8 Co7 O3 91.46(19) . . ?
O8 Co7 O4 80.67(16) . . ?
O10 Co7 O3 159.1(2) . . ?
O10 Co7 O4 91.62(18) . . ?
O10 Co7 O8 71.89(18) . . ?
N11 Co7 O3 99.3(2) . . ?
N11 Co7 O4 168.3(2) . . ?
N11 Co7 O8 91.1(2) . . ?
N11 Co7 O10 93.7(2) . . ?
N12 Co7 O3 94.9(2) . . ?
N12 Co7 O4 91.7(2) . . ?
N12 Co7 O8 168.13(18) . . ?
N12 Co7 O10 99.5(2) . . ?
N12 Co7 N11 97.7(2) . . ?
Co2 O1 Co1 94.9(2) . . ?
Co3 O1 Co1 93.99(18) . . ?
Co3 O1 Co2 95.1(2) . . ?
C11 O1 Co1 132.2(4) . . ?
C11 O1 Co2 109.1(4) . . ?
C11 O1 Co3 123.0(4) . . ?
C9 O2 H2 109.5 . . ?
Co7 O3 Co2 106.5(2) . . ?
C10 O3 Co2 111.2(5) . . ?
C10 O3 Co7 134.2(5) . . ?
Co2 O4 Co1 95.0(2) . . ?
Co7 O4 Co1 94.47(18) . . ?
Co7 O4 Co2 95.21(19) . . ?
C1 O4 Co1 133.5(4) . . ?
C1 O4 Co2 109.5(4) . . ?
C1 O4 Co7 120.7(5) . . ?
Co3 O5 Co2 104.2(2) . . ?
C4 O5 Co2 111.6(5) . . ?
C4 O5 Co3 134.1(5) . . ?
C3 O6b H6b 109.5 . . ?
C30 O7 H7 109.5 . . ?
Co6 O8 Co1 95.27(19) . . ?
Co7 O8 Co1 94.29(17) . . ?
Co7 O8 Co6 95.60(19) . . ?
C29 O8 Co1 133.0(4) . . ?
C29 O8 Co6 109.0(4) . . ?
C29 O8 Co7 121.5(4) . . ?
Co6 O9 Co5 104.2(2) . . ?
C27 O9 Co5 135.0(4) . . ?
C27 O9 Co6 110.6(4) . . ?
Co7 O10 Co6 107.5(2) . . ?
C35 O10 Co6 110.9(4) . . ?
C35 O10 Co7 133.7(5) . . ?
Co5 O11 Co1 95.27(17) . . ?
Co6 O11 Co1 95.31(18) . . ?
Co6 O11 Co5 95.41(18) . . ?
C36 O11 Co1 131.0(4) . . ?
C36 O11 Co5 122.8(4) . . ?
C36 O11 Co6 109.0(4) . . ?
Co4 O13 Co1 95.15(19) . . ?
Co5 O13 Co1 95.21(17) . . ?
Co5 O13 Co4 95.03(18) . . ?
C17 O13 Co1 132.2(4) . . ?
C17 O13 Co4 109.0(4) . . ?
C17 O13 Co5 121.8(4) . . ?
C16 O14 H14 109.5 . . ?
Co4 O15 Co3 103.7(2) . . ?
C14 O15 Co3 135.0(5) . . ?
C14 O15 Co4 111.4(4) . . ?
C22 O16 H16 109.5 . . ?
Co5 O17 Co4 105.3(2) . . ?
C23 O17 Co4 111.2(4) . . ?
C23 O17 Co5 135.9(4) . . ?
Co3 O18 Co1 94.08(18) . . ?
Co4 O18 Co1 95.17(19) . . ?
Co4 O18 Co3 95.3(2) . . ?
C24 O18 Co1 132.1(4) . . ?
C24 O18 Co3 123.4(4) . . ?
C24 O18 Co4 108.3(4) . . ?
H1 N1 Co2 108.4(2) . . ?
C2 N1 Co2 98.0(5) . . ?
C2 N1 H1 108.4(5) . . ?
C5 N1 Co2 115.6(7) . . ?
C5 N1 H1 108.4(6) . . ?
C5 N1 C2 117.4(6) . . ?
H2a N2 Co2 107.2(3) . . ?
C7 N2 Co2 119.9(7) . . ?
C7 N2 H2a 107.2(6) . . ?
C8 N2 Co2 97.2(4) . . ?
C8 N2 H2a 107.2(5) . . ?
C8 N2 C7 117.2(7) . . ?
H3a N3 Co3 104.0(3) . . ?
H3b N3 Co3 104.0(3) . . ?
H3b N3 H3a 105.455348509(16) . . ?
C12 N3 Co3 132.9(10) . . ?
C12 N3 H3a 104.0(8) . . ?
C12 N3 H3b 104.0(8) . . ?
C13 N4 Co3 159.2(13) . . ?
H5 N5 Co4 107.49(18) . . ?
C20 N5 Co4 118.7(5) . . ?
C20 N5 H5 107.5(4) . . ?
C21 N5 Co4 97.1(4) . . ?
C21 N5 H5 107.5(4) . . ?
C21 N5 C20 117.6(6) . . ?
H6 N6 Co4 107.91(18) . . ?
C15 N6 Co4 98.3(4) . . ?
C15 N6 H6 107.9(4) . . ?
C18 N6 Co4 116.1(5) . . ?
C18 N6 H6 107.9(4) . . ?
C18 N6 C15 118.0(6) . . ?
C25 N7 Co5 156.5(6) . . ?
C26 N8 Co5 159.8(5) . . ?
H9 N9 Co6 107.27(18) . . ?
C33 N9 Co6 117.7(5) . . ?
C33 N9 H9 107.3(5) . . ?
C34 N9 Co6 98.1(4) . . ?
C34 N9 H9 107.3(3) . . ?
C34 N9 C33 118.3(6) . . ?
H10 N10 Co6 107.15(18) . . ?
C28 N10 Co6 97.4(4) . . ?
C28 N10 H10 107.2(3) . . ?
C31 N10 Co6 117.8(5) . . ?
C31 N10 H10 107.2(4) . . ?
C31 N10 C28 119.1(6) . . ?
C38 N11 Co7 155.5(6) . . ?
C1a N12 Co7 166(2) . . ?
H1a C1 O4 109.8(4) . . ?
H1b C1 O4 109.8(4) . . ?
H1b C1 H1a 108.3 . . ?
C2 C1 O4 109.2(6) . . ?
C2 C1 H1a 109.8(5) . . ?
C2 C1 H1b 109.8(4) . . ?
N11 C38 S5 178.9(8) . . ?
C1 C2 N1 103.4(6) . . ?
C3 C2 N1 112.3(7) . . ?
C3 C2 C1 111.1(8) . . ?
C4 C2 N1 106.0(7) . . ?
C4 C2 C1 110.0(7) . . ?
C4 C2 C3 113.5(8) . . ?
O6b C3 O6a 104.3(13) . . ?
C2 C3 O6a 107.1(9) . . ?
C2 C3 O6b 111.4(9) . . ?
C2 C4 O5 107.6(6) . . ?
H4a C4 O5 110.2(4) . . ?
H4a C4 C2 110.2(4) . . ?
H4b C4 O5 110.2(4) . . ?
H4b C4 C2 110.2(4) . . ?
H4b C4 H4a 108.5 . . ?
H5a C5 N1 110.0(6) . . ?
H5b C5 N1 110.0(6) . . ?
H5b C5 H5a 108.4 . . ?
C6 C5 N1 108.3(7) . . ?
C6 C5 H5a 110.0(6) . . ?
C6 C5 H5b 110.0(7) . . ?
H6a C6 C5 108.5(7) . . ?
H6c C6 C5 108.5(5) . . ?
H6c C6 H6a 107.5 . . ?
C7 C6 C5 115.2(9) . . ?
C7 C6 H6a 108.5(6) . . ?
C7 C6 H6c 108.5(5) . . ?
C6 C7 N2 115.3(8) . . ?
H7a C7 N2 108.4(6) . . ?
H7a C7 C6 108.4(6) . . ?
H7b C7 N2 108.4(5) . . ?
H7b C7 C6 108.4(5) . . ?
H7b C7 H7a 107.5 . . ?
C9 C8 N2 114.4(7) . . ?
C10 C8 N2 105.4(7) . . ?
C10 C8 C9 112.1(7) . . ?
C11 C8 N2 104.1(6) . . ?
C11 C8 C9 109.9(8) . . ?
C11 C8 C10 110.5(6) . . ?
C8 C9 O2 109.1(9) . . ?
H9a C9 O2 109.9(7) . . ?
H9a C9 C8 109.9(5) . . ?
H9b C9 O2 109.9(8) . . ?
H9b C9 C8 109.9(5) . . ?
H9b C9 H9a 108.3 . . ?
C8 C10 O3 108.1(6) . . ?
H10a C10 O3 110.1(4) . . ?
H10a C10 C8 110.1(4) . . ?
H10b C10 O3 110.1(4) . . ?
H10b C10 C8 110.1(4) . . ?
H10b C10 H10a 108.4 . . ?
C8 C11 O1 109.6(6) . . ?
H11a C11 O1 109.8(4) . . ?
H11a C11 C8 109.8(4) . . ?
H11b C11 O1 109.8(4) . . ?
H11b C11 C8 109.8(4) . . ?
H11b C11 H11a 108.2 . . ?
N3 C12 S1 167.6(15) . . ?
N4 C13 S2 173(2) . . ?
H14a C14 O15 110.2(4) . . ?
H14b C14 O15 110.2(4) . . ?
H14b C14 H14a 108.5 . . ?
C15 C14 O15 107.6(6) . . ?
C15 C14 H14a 110.2(4) . . ?
C15 C14 H14b 110.2(4) . . ?
C14 C15 N6 106.6(6) . . ?
C16 C15 N6 113.8(6) . . ?
C16 C15 C14 112.6(6) . . ?
C17 C15 N6 103.6(5) . . ?
C17 C15 C14 109.1(6) . . ?
C17 C15 C16 110.8(6) . . ?
C15 C16 O14 109.0(6) . . ?
H16a C16 O14 109.9(4) . . ?
H16a C16 C15 109.9(4) . . ?
H16b C16 O14 109.9(4) . . ?
H16b C16 C15 109.9(4) . . ?
H16b C16 H16a 108.3 . . ?
C15 C17 O13 109.2(5) . . ?
H17a C17 O13 109.8(3) . . ?
H17a C17 C15 109.8(4) . . ?
H17b C17 O13 109.8(3) . . ?
H17b C17 C15 109.8(4) . . ?
H17b C17 H17a 108.3 . . ?
H18a C18 N6 109.7(4) . . ?
H18b C18 N6 109.7(4) . . ?
H18b C18 H18a 108.2 . . ?
C19 C18 N6 109.8(6) . . ?
C19 C18 H18a 109.7(5) . . ?
C19 C18 H18b 109.7(5) . . ?
H19a C19 C18 108.7(5) . . ?
H19b C19 C18 108.7(4) . . ?
H19b C19 H19a 107.6 . . ?
C20 C19 C18 114.3(7) . . ?
C20 C19 H19a 108.7(4) . . ?
C20 C19 H19b 108.7(4) . . ?
C19 C20 N5 115.2(6) . . ?
H20a C20 N5 108.5(4) . . ?
H20a C20 C19 108.5(4) . . ?
H20b C20 N5 108.5(4) . . ?
H20b C20 C19 108.5(4) . . ?
H20b C20 H20a 107.5 . . ?
C22 C21 N5 115.0(6) . . ?
C23 C21 N5 106.1(5) . . ?
C23 C21 C22 111.8(6) . . ?
C24 C21 N5 103.9(5) . . ?
C24 C21 C22 110.1(6) . . ?
C24 C21 C23 109.6(5) . . ?
C21 C22 O16 111.1(6) . . ?
H22a C22 O16 109.4(4) . . ?
H22a C22 C21 109.4(4) . . ?
H22b C22 O16 109.4(4) . . ?
H22b C22 C21 109.4(4) . . ?
H22b C22 H22a 108.0 . . ?
C21 C23 O17 107.5(5) . . ?
H23a C23 O17 110.2(3) . . ?
H23a C23 C21 110.2(4) . . ?
H23b C23 O17 110.2(3) . . ?
H23b C23 C21 110.2(4) . . ?
H23b C23 H23a 108.492876852(14) . . ?
C21 C24 O18 110.3(5) . . ?
H24a C24 O18 109.6(3) . . ?
H24a C24 C21 109.6(4) . . ?
H24b C24 O18 109.6(3) . . ?
H24b C24 C21 109.6(4) . . ?
H24b C24 H24a 108.1 . . ?
N7 C25 S3 179.2(7) . . ?
N8 C26 S4 178.8(6) . . ?
H27a C27 O9 110.0(4) . . ?
H27b C27 O9 110.0(3) . . ?
H27b C27 H27a 108.4 . . ?
C28 C27 O9 108.6(5) . . ?
C28 C27 H27a 110.0(4) . . ?
C28 C27 H27b 110.0(4) . . ?
C27 C28 N10 104.8(5) . . ?
C29 C28 N10 104.9(5) . . ?
C29 C28 C27 109.6(6) . . ?
C30 C28 N10 112.5(6) . . ?
C30 C28 C27 114.4(6) . . ?
C30 C28 C29 110.1(6) . . ?
C28 C29 O8 109.5(5) . . ?
H29a C29 O8 109.8(3) . . ?
H29a C29 C28 109.8(4) . . ?
H29b C29 O8 109.8(3) . . ?
H29b C29 C28 109.8(4) . . ?
H29b C29 H29a 108.2 . . ?
C28 C30 O7 112.2(7) . . ?
H30a C30 O7 109.2(4) . . ?
H30a C30 C28 109.2(4) . . ?
H30b C30 O7 109.2(4) . . ?
H30b C30 C28 109.2(4) . . ?
H30b C30 H30a 107.9 . . ?
H31a C31 N10 107.7(4) . . ?
H31b C31 N10 107.7(4) . . ?
H31b C31 H31a 107.1 . . ?
C32 C31 N10 118.6(14) . . ?
C32 C31 H31a 107.7(10) . . ?
C32 C31 H31b 107.7(9) . . ?
H32a C32 C31 106.0(14) . . ?
H32b C32 C31 106.0(8) . . ?
H32b C32 H32a 106.3 . . ?
C33 C32 C31 125.2(18) . . ?
C33 C32 H32a 106.0(13) . . ?
C33 C32 H32b 106.0(8) . . ?
C32 C33 N9 111.7(14) . . ?
H33a C33 N9 109.3(4) . . ?
H33a C33 C32 109.3(10) . . ?
H33b C33 N9 109.3(5) . . ?
H33b C33 C32 109.3(8) . . ?
H33b C33 H33a 107.9 . . ?
C35 C34 N9 105.5(6) . . ?
C36 C34 N9 104.1(5) . . ?
C36 C34 C35 109.2(6) . . ?
C37 C34 N9 113.2(6) . . ?
C37 C34 C35 113.4(6) . . ?
C37 C34 C36 110.9(6) . . ?
C34 C35 O10 108.1(5) . . ?
H35a C35 O10 110.1(4) . . ?
H35a C35 C34 110.1(4) . . ?
H35b C35 O10 110.1(4) . . ?
H35b C35 C34 110.1(4) . . ?
H35b C35 H35a 108.4 . . ?
C34 C36 O11 109.4(5) . . ?
H36a C36 O11 109.8(3) . . ?
H36a C36 C34 109.8(4) . . ?
H36b C36 O11 109.8(3) . . ?
H36b C36 C34 109.8(4) . . ?
H36b C36 H36a 108.249441359(14) . . ?
C34 C37 O12 112.1(6) . . ?
H37a C37 O12 109.2(4) . . ?
H37a C37 C34 109.2(4) . . ?
H37b C37 O12 109.2(4) . . ?
H37b C37 C34 109.2(4) . . ?
H37b C37 H37a 107.9 . . ?
N12 C1a S6 171(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_k1_0m
_database_code_depnum_ccdc_archive 'CCDC 2005500'
_audit_update_record             
;
2020-05-24 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_audit_creation_date             2017-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C29 H48 Co7 N10 O20 S5'
_chemical_formula_sum            'C29 H48 Co7 N10 O20 S5'
_chemical_formula_weight         1429.62
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.4453(5)
_cell_length_b                   22.5325(9)
_cell_length_c                   22.4558(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.003(2)
_cell_angle_gamma                90
_cell_volume                     5284.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0794 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8891.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.7968
_exptl_crystal_description       block
_exptl_crystal_F_000             2897.5390
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83714
_diffrn_reflns_theta_full        25.0462
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.14
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -10
_reflns_number_gt                7633
_reflns_number_total             9350
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.9549
_refine_diff_density_min         -1.8136
_refine_diff_density_rms         0.1626
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             9.5334
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    75
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9350
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.0818
_refine_ls_shift/su_max          1.0066
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+32.8300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1503
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H,H) groups
2. Restrained distances
 O11-H11
 0.85 with sigma of 0.01
 C7-H11
 1.964845 with sigma of 0.02
 Co4-H11
 2.737505 with sigma of 0.02
3. Others
 Fixed Sof: H26(0)
 Fixed U11: S5(0.05152)
 Fixed U12: S5(0.0034)
 Fixed U13: S5(0.027757)
 Fixed U22: S5(0.0543)
 Fixed U23: S5(-0.00112)
 Fixed U33: S5(0.04497)
 Fixed X: S5(-0.33101)
 Fixed Y: S5(0.32143)
 Fixed Z: S5(0.47259)
4.a Rotating group:
 O7(H7a,H7b)
4.b Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), N8(H8a,H8b), C1(H1a,H1b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b),
 C6(H6a,H6b), C8(H8c,H8d), C9(H9a,H9b), C12(H12a,H12b), C13(H13a,H13b),
 C14(H14a,H14b), C16(H16a,H16b), C17(H17a,H17b), C18(H18a,H18b), C20(H20a,H20b),
  C21(H21a,H21b), C22(H22a,H22b), C24(H24a,H24b)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10a)
4.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6), O10(H10), O13(H13), O19(H19), O21(H21)
;
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_refinement_flags_posn
_atom_site_disorder_group
Co1 Co -0.07624(7) 0.19602(3) 0.15166(3) 0.01868(19) Uani 1.000000 . .
Co2 Co 0.00242(7) 0.07252(3) 0.20355(3) 0.01804(18) Uani 1.000000 . .
Co3 Co 0.11575(7) 0.05060(3) 0.33016(3) 0.01659(18) Uani 1.000000 . .
Co4 Co 0.13581(7) 0.16226(3) 0.40889(3) 0.01600(18) Uani 1.000000 D .
Co5 Co 0.06033(7) 0.28857(3) 0.37074(3) 0.01724(18) Uani 1.000000 . .
Co6 Co -0.04170(7) 0.29814(3) 0.24203(3) 0.01418(17) Uani 1.000000 . .
Co7 Co 0.03120(6) 0.17717(3) 0.28463(3) 0.01355(17) Uani 1.000000 . .
S1 S 0.4072(3) 0.41207(11) 0.39884(15) 0.0795(9) Uani 1.000000 . .
S2 S -0.16732(14) -0.09968(6) 0.39956(6) 0.0237(3) Uani 1.000000 . .
O1 O -0.1245(3) 0.22295(15) 0.24566(16) 0.0151(8) Uani 1.000000 . .
O2 O 0.0019(3) 0.27715(17) 0.16319(16) 0.0190(8) Uani 1.000000 . .
O3 O 0.1075(3) 0.26299(16) 0.27700(16) 0.0158(8) Uani 1.000000 . .
O4 O 0.3227(4) 0.40663(19) 0.24041(19) 0.0296(10) Uani 1.000000 . .
H4 H 0.334(7) 0.4416(7) 0.2318(6) 0.0444(15) Uiso 1.000000 GR .
O5 O -0.0829(3) 0.31888(16) 0.32038(16) 0.0178(8) Uani 1.000000 . .
O6 O -0.4391(5) 0.3737(2) 0.2718(3) 0.0536(15) Uani 1.000000 . .
H6 H -0.5154(8) 0.3819(3) 0.274(5) 0.080(2) Uiso 1.000000 GR .
O7 O -0.0158(5) 0.3073(2) 0.4559(2) 0.0366(11) Uani 1.000000 . .
H7a H -0.0991(6) 0.310(3) 0.4529(5) 0.0549(16) Uiso 1.000000 GR .
H7b H 0.008(5) 0.3428(11) 0.4669(12) 0.0549(16) Uiso 1.000000 GR .
H11 H 0.021(3) 0.1999(16) 0.5080(17) 0.0549(16) Uiso 1.000000 DR .
O8 O 0.1998(4) 0.23988(17) 0.40640(18) 0.0239(9) Uani 1.000000 . .
O10 O 0.5643(5) 0.1195(3) 0.3855(3) 0.0560(15) Uani 1.000000 . .
H10 H 0.582(9) 0.1026(18) 0.4169(3) 0.084(2) Uiso 1.000000 GR .
O11 O 0.0422(4) 0.1729(2) 0.4821(2) 0.0386(11) Uani 1.000000 D .
O12 O 0.0729(4) 0.08391(16) 0.41043(16) 0.0188(8) Uani 1.000000 . .
O13 O -0.2906(4) 0.1081(2) 0.4933(2) 0.0395(11) Uani 1.000000 . .
H13 H -0.277(3) 0.0727(4) 0.499(4) 0.0593(17) Uiso 1.000000 GR .
O14 O -0.0161(3) 0.19489(15) 0.37293(16) 0.0155(8) Uani 1.000000 . .
O15 O 0.1912(3) 0.14283(17) 0.33061(17) 0.0194(8) Uani 1.000000 . .
O16 O -0.0556(3) 0.09255(16) 0.28081(16) 0.0173(8) Uani 1.000000 . .
O17 O 0.1409(3) 0.03361(17) 0.24288(17) 0.0195(8) Uani 1.000000 . .
O18 O -0.1332(4) 0.11240(17) 0.16432(18) 0.0235(9) Uani 1.000000 . .
O19 O -0.3238(4) -0.04414(18) 0.2745(2) 0.0323(10) Uani 1.000000 . .
H19 H -0.342(7) -0.0356(12) 0.3088(6) 0.0484(15) Uiso 1.000000 GR .
O20 O 0.0864(3) 0.14741(16) 0.20103(16) 0.0176(8) Uani 1.000000 . .
O21 O 0.4438(6) 0.0835(4) 0.1255(3) 0.088(2) Uani 1.000000 . .
H21 H 0.4966(10) 0.064(5) 0.107(4) 0.131(4) Uiso 1.000000 GR .
N1 N -0.1179(5) 0.0070(2) 0.2086(2) 0.0245(11) Uani 1.000000 . .
N2 N 0.0968(5) 0.0569(2) 0.1324(2) 0.0265(11) Uani 1.000000 . .
H2a H 0.0950(5) 0.0183(2) 0.1224(2) 0.0318(14) Uiso 1.000000 R .
H2b H 0.0687(5) 0.0790(2) 0.1015(2) 0.0318(14) Uiso 1.000000 R .
N3 N 0.0099(5) -0.0244(2) 0.3457(2) 0.0232(11) Uani 1.000000 . .
N4 N 0.2942(5) 0.0189(2) 0.3547(2) 0.0239(11) Uani 1.000000 . .
N5 N 0.3063(4) 0.1403(2) 0.4368(2) 0.0241(11) Uani 1.000000 . .
N6 N 0.1650(5) 0.3665(2) 0.3670(2) 0.0323(13) Uani 1.000000 . .
N7 N 0.0684(4) 0.3653(2) 0.2298(2) 0.0202(10) Uani 1.000000 . .
N8 N -0.2099(4) 0.3271(2) 0.2218(2) 0.0172(10) Uani 1.000000 . .
H8a H -0.2142(4) 0.3670(2) 0.2234(2) 0.0206(12) Uiso 1.000000 R .
H8b H -0.2371(4) 0.3144(2) 0.1858(2) 0.0206(12) Uiso 1.000000 R .
N9 N 0.0122(5) 0.1811(2) 0.0718(2) 0.0320(12) Uani 1.000000 . .
N10 N -0.2541(5) 0.2251(2) 0.1221(2) 0.0265(11) Uani 1.000000 . .
C1 C -0.2537(6) 0.0879(3) 0.1791(3) 0.0258(13) Uani 1.000000 . .
H1a H -0.3109(6) 0.1189(3) 0.1923(3) 0.0310(16) Uiso 1.000000 R .
H1b H -0.2924(6) 0.0687(3) 0.1445(3) 0.0310(16) Uiso 1.000000 R .
C2 C -0.2305(6) 0.0426(3) 0.2290(3) 0.0248(13) Uani 1.000000 . .
C3 C -0.1859(5) 0.0729(2) 0.2862(3) 0.0210(12) Uani 1.000000 . .
H3a H -0.1921(5) 0.0454(2) 0.3193(3) 0.0252(14) Uiso 1.000000 R .
H3b H -0.2407(5) 0.1067(2) 0.2942(3) 0.0252(14) Uiso 1.000000 R .
C4 C -0.3498(6) 0.0044(3) 0.2371(3) 0.0311(15) Uani 1.000000 . .
H4a H -0.3798(6) -0.0099(3) 0.1986(3) 0.0374(18) Uiso 1.000000 R .
H4b H -0.4172(6) 0.0283(3) 0.2541(3) 0.0374(18) Uiso 1.000000 R .
C5 C -0.1259(5) 0.1789(2) 0.4071(2) 0.0193(12) Uani 1.000000 . .
H5a H -0.1703(5) 0.2144(2) 0.4199(2) 0.0231(14) Uiso 1.000000 R .
H5b H -0.1847(5) 0.1554(2) 0.3830(2) 0.0231(14) Uiso 1.000000 R .
C6 C -0.0403(5) 0.0802(3) 0.4443(3) 0.0227(12) Uani 1.000000 . .
H6a H -0.1081(5) 0.0616(3) 0.4209(3) 0.0272(15) Uiso 1.000000 R .
H6b H -0.0247(5) 0.0564(3) 0.4797(3) 0.0272(15) Uiso 1.000000 R .
C7 C -0.0804(5) 0.1428(3) 0.4620(3) 0.0215(12) Uani 1.000000 D .
C8 C -0.1798(6) 0.1420(3) 0.5111(3) 0.0284(14) Uani 1.000000 . .
H8c H -0.2055(6) 0.1824(3) 0.5200(3) 0.0341(16) Uiso 1.000000 R .
H8d H -0.1422(6) 0.1250(3) 0.5470(3) 0.0341(16) Uiso 1.000000 R .
C9 C 0.3288(7) 0.1582(3) 0.3299(4) 0.0442(18) Uani 1.000000 . .
H9a H 0.3776(7) 0.1237(3) 0.3180(4) 0.053(2) Uiso 1.000000 R .
H9b H 0.3425(7) 0.1893(3) 0.3008(4) 0.053(2) Uiso 1.000000 R .
C10 C 0.3312(7) 0.2427(3) 0.4071(5) 0.061(3) Uani 1.000000 . .
H10a H 0.3821(7) 0.2756(3) 0.4155(5) 0.074(3) Uiso 1.000000 R .
C11 C 0.3766(7) 0.1792(3) 0.3908(4) 0.0456(18) Uani 1.000000 . .
C12 C 0.5168(7) 0.1755(4) 0.3976(3) 0.0431(18) Uani 1.000000 . .
H12a H 0.5411(7) 0.1864(4) 0.4380(3) 0.052(2) Uiso 1.000000 R .
H12b H 0.5556(7) 0.2039(4) 0.3709(3) 0.052(2) Uiso 1.000000 R .
C13 C 0.1221(5) 0.3018(3) 0.1482(3) 0.0228(12) Uani 1.000000 . .
H13a H 0.1792(5) 0.2707(3) 0.1351(3) 0.0273(15) Uiso 1.000000 R .
H13b H 0.1111(5) 0.3301(3) 0.1160(3) 0.0273(15) Uiso 1.000000 R .
C14 C 0.2200(5) 0.2869(2) 0.2498(3) 0.0204(12) Uani 1.000000 . .
H14a H 0.2744(5) 0.3056(2) 0.2798(3) 0.0245(14) Uiso 1.000000 R .
H14b H 0.2682(5) 0.2553(2) 0.2313(3) 0.0245(14) Uiso 1.000000 R .
C15 C 0.1791(5) 0.3326(3) 0.2029(3) 0.0222(12) Uani 1.000000 . .
C16 C 0.2882(6) 0.3741(3) 0.1879(3) 0.0247(13) Uani 1.000000 . .
H16a H 0.2617(6) 0.4012(3) 0.1565(3) 0.0297(16) Uiso 1.000000 R .
H16b H 0.3610(6) 0.3515(3) 0.1742(3) 0.0297(16) Uiso 1.000000 R .
C17 C 0.2108(5) 0.1404(3) 0.1744(3) 0.0232(13) Uani 1.000000 . .
H17a H 0.2182(5) 0.1669(3) 0.1406(3) 0.0278(15) Uiso 1.000000 R .
H17b H 0.2777(5) 0.1504(3) 0.2032(3) 0.0278(15) Uiso 1.000000 R .
C18 C 0.2526(5) 0.0359(3) 0.2078(3) 0.0256(13) Uani 1.000000 . .
H18a H 0.3237(5) 0.0516(3) 0.2312(3) 0.0307(16) Uiso 1.000000 R .
H18b H 0.2749(5) -0.0036(3) 0.1945(3) 0.0307(16) Uiso 1.000000 R .
C19 C 0.2261(6) 0.0759(3) 0.1540(3) 0.0262(13) Uani 1.000000 . .
C20 C 0.3247(6) 0.0694(3) 0.1056(3) 0.0375(16) Uani 1.000000 . .
H20a H 0.3015(6) 0.0950(3) 0.0724(3) 0.045(2) Uiso 1.000000 R .
H20b H 0.3243(6) 0.0287(3) 0.0913(3) 0.045(2) Uiso 1.000000 R .
C21 C -0.2537(5) 0.2313(2) 0.2650(3) 0.0198(12) Uani 1.000000 . .
H21a H -0.3131(5) 0.2139(2) 0.2363(3) 0.0238(14) Uiso 1.000000 R .
H21b H -0.2654(5) 0.2118(2) 0.3030(3) 0.0238(14) Uiso 1.000000 R .
C22 C -0.2172(5) 0.3219(3) 0.3278(3) 0.0208(12) Uani 1.000000 . .
H22a H -0.2420(5) 0.2980(3) 0.3617(3) 0.0250(14) Uiso 1.000000 R .
H22b H -0.2431(5) 0.3626(3) 0.3349(3) 0.0250(14) Uiso 1.000000 R .
C23 C -0.2810(5) 0.2986(2) 0.2711(2) 0.0182(11) Uani 1.000000 . .
C24 C -0.4241(5) 0.3115(3) 0.2686(3) 0.0230(12) Uani 1.000000 . .
H24a H -0.4664(5) 0.2926(3) 0.3017(3) 0.0276(15) Uiso 1.000000 R .
H24b H -0.4616(5) 0.2965(3) 0.2317(3) 0.0276(15) Uiso 1.000000 R .
C25 C -0.0625(5) -0.0565(2) 0.3685(3) 0.0200(12) Uani 1.000000 . .
C26 C 0.0777(6) 0.1806(3) 0.0307(3) 0.0308(14) Uani 1.000000 . .
C28 C 0.2642(8) 0.3858(3) 0.3824(4) 0.051(2) Uani 1.000000 . .
S3 S -0.47882(18) -0.03581(9) 0.39345(9) 0.0458(5) Uani 1.000000 . 1
C5AA C -0.6112(6) -0.0031(3) 0.3705(3) 0.0283(14) Uani 1.000000 . .
S4 S 0.02143(17) -0.26626(9) 0.38733(9) 0.0450(5) Uani 1.000000 . 1
C29 C -0.1342(7) -0.2717(3) 0.3828(3) 0.0301(14) Uani 1.000000 . .
S5 S -0.331010 0.321430 0.472590 0.050263 Uani 1.000000 . 1


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 O1 2.262(4) . ?
Co1 O2 2.017(4) . ?
Co1 O18 1.998(4) . ?
Co1 O20 2.291(4) . ?
Co1 N9 2.059(5) . ?
Co1 N10 2.069(5) . ?
Co2 Co7 2.9910(10) . ?
Co2 O16 1.902(4) . ?
Co2 O17 1.897(4) . ?
Co2 O18 1.883(4) . ?
Co2 O20 1.903(4) . ?
Co2 N1 1.943(5) . ?
Co2 N2 1.924(5) . ?
Co3 O12 2.010(4) . ?
Co3 O15 2.222(4) . ?
Co3 O16 2.292(4) . ?
Co3 O17 2.019(4) . ?
Co3 N3 2.053(5) . ?
Co3 N4 2.061(5) . ?
Co4 Co7 2.9975(10) . ?
Co4 O8 1.873(4) . ?
Co4 O11 1.943(5) . ?
Co4 O12 1.884(4) . ?
Co4 O14 1.914(4) . ?
Co4 O15 1.911(4) . ?
Co4 N5 1.941(5) . ?
Co5 O3 2.245(4) . ?
Co5 O5 1.981(4) . ?
Co5 O7 2.126(4) . ?
Co5 O8 1.981(4) . ?
Co5 O14 2.258(4) . ?
Co5 N6 2.072(5) . ?
Co6 Co7 2.9831(10) . ?
Co6 O1 1.904(4) . ?
Co6 O2 1.896(4) . ?
Co6 O3 1.905(3) . ?
Co6 O5 1.878(4) . ?
Co6 N7 1.924(5) . ?
Co6 N8 1.921(4) . ?
Co7 O1 2.104(3) . ?
Co7 O3 2.100(4) . ?
Co7 O14 2.090(4) . ?
Co7 O15 2.097(4) . ?
Co7 O16 2.112(4) . ?
Co7 O20 2.084(4) . ?
S1 C28 1.643(9) . ?
S2 C25 1.631(6) . ?
O1 C21 1.438(6) . ?
O2 C13 1.419(7) . ?
O3 C14 1.439(6) . ?
O4 H4 0.8200 . ?
O4 C16 1.429(7) . ?
O5 C22 1.417(6) . ?
O6 H6 0.8200 . ?
O6 C24 1.412(7) . ?
O7 H7a 0.8734 . ?
O7 H7b 0.8730 . ?
H11 O11 0.871(9) . ?
O8 C10 1.374(8) . ?
O10 H10 0.8200 . ?
O10 C12 1.384(10) . ?
O11 C7 1.512(7) . ?
O12 C6 1.420(7) . ?
O13 H13 0.8200 . ?
O13 C8 1.438(8) . ?
O14 C5 1.437(6) . ?
O15 C9 1.479(8) . ?
O16 C3 1.439(6) . ?
O17 C18 1.420(7) . ?
O18 C1 1.419(7) . ?
O19 H19 0.8200 . ?
O19 C4 1.402(7) . ?
O20 C17 1.449(6) . ?
O21 H21 0.8200 . ?
O21 C20 1.352(10) . ?
N1 C2 1.501(7) . ?
N2 H2a 0.9000 . ?
N2 H2b 0.9000 . ?
N2 C19 1.490(8) . ?
N3 C25 1.171(7) . ?
N4 C5AA 1.157(8) 1_655 ?
N5 C11 1.550(9) . ?
N6 C28 1.170(10) . ?
N7 C15 1.506(7) . ?
N8 H8a 0.9000 . ?
N8 H8b 0.9000 . ?
N8 C23 1.489(7) . ?
N9 C26 1.159(8) . ?
N10 C29 1.172(8) 2_455 ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C1 C2 1.533(8) . ?
C2 C3 1.520(8) . ?
C2 C4 1.529(8) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 C7 1.545(8) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 C7 1.525(8) . ?
C7 C8 1.528(8) . ?
C8 H8c 0.9700 . ?
C8 H8d 0.9700 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C11 1.524(11) . ?
C10 H10a 0.9300 . ?
C10 C11 1.553(11) . ?
C11 C12 1.472(10) . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C15 1.524(8) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.528(8) . ?
C15 C16 1.517(8) . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C17 C19 1.532(8) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C18 C19 1.527(8) . ?
C19 C20 1.518(8) . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C21 C23 1.548(7) . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C22 C23 1.521(8) . ?
C23 C24 1.524(7) . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C26 S5 1.630(6) 4_665 ?
S3 C5AA 1.642(6) . ?
S4 C29 1.631(7) . ?

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 74.53(14) . . ?
O18 Co1 O1 92.78(15) . . ?
O18 Co1 O2 163.23(16) . . ?
O20 Co1 O1 81.49(13) . . ?
O20 Co1 O2 94.38(14) . . ?
O20 Co1 O18 72.55(14) . . ?
N9 Co1 O1 165.30(19) . . ?
N9 Co1 O2 94.21(19) . . ?
N9 Co1 O18 96.3(2) . . ?
N9 Co1 O20 90.18(17) . . ?
N10 Co1 O1 90.06(17) . . ?
N10 Co1 O2 96.50(18) . . ?
N10 Co1 O18 94.39(18) . . ?
N10 Co1 O20 163.94(17) . . ?
N10 Co1 N9 100.7(2) . . ?
O16 Co2 Co7 44.60(11) . . ?
O17 Co2 Co7 90.76(12) . . ?
O17 Co2 O16 86.42(16) . . ?
O18 Co2 Co7 88.59(12) . . ?
O18 Co2 O16 93.70(17) . . ?
O18 Co2 O17 178.94(17) . . ?
O20 Co2 Co7 43.74(11) . . ?
O20 Co2 O16 88.34(15) . . ?
O20 Co2 O17 94.34(16) . . ?
O20 Co2 O18 84.62(16) . . ?
N1 Co2 Co7 128.41(15) . . ?
N1 Co2 O16 84.83(18) . . ?
N1 Co2 O17 96.34(19) . . ?
N1 Co2 O18 84.72(19) . . ?
N1 Co2 O20 166.94(18) . . ?
N2 Co2 Co7 127.00(16) . . ?
N2 Co2 O16 167.59(19) . . ?
N2 Co2 O17 84.51(19) . . ?
N2 Co2 O18 95.2(2) . . ?
N2 Co2 O20 83.93(19) . . ?
N2 Co2 N1 104.6(2) . . ?
O15 Co3 O12 74.41(14) . . ?
O16 Co3 O12 95.47(14) . . ?
O16 Co3 O15 83.70(13) . . ?
O17 Co3 O12 167.48(15) . . ?
O17 Co3 O15 97.44(15) . . ?
O17 Co3 O16 73.90(14) . . ?
N3 Co3 O12 91.47(17) . . ?
N3 Co3 O15 163.93(17) . . ?
N3 Co3 O16 90.19(16) . . ?
N3 Co3 O17 95.10(18) . . ?
N4 Co3 O12 95.99(18) . . ?
N4 Co3 O15 90.22(16) . . ?
N4 Co3 O16 165.09(17) . . ?
N4 Co3 O17 93.50(18) . . ?
N4 Co3 N3 99.02(19) . . ?
O8 Co4 Co7 89.54(12) . . ?
O11 Co4 Co7 126.42(14) . . ?
O11 Co4 O8 95.4(2) . . ?
O12 Co4 Co7 90.03(12) . . ?
O12 Co4 O8 179.18(18) . . ?
O12 Co4 O11 85.37(18) . . ?
O14 Co4 Co7 43.82(11) . . ?
O14 Co4 O8 85.54(16) . . ?
O14 Co4 O11 83.35(18) . . ?
O14 Co4 O12 94.63(16) . . ?
O15 Co4 Co7 44.00(11) . . ?
O15 Co4 O8 94.17(17) . . ?
O15 Co4 O11 166.38(18) . . ?
O15 Co4 O12 85.03(16) . . ?
O15 Co4 O14 87.82(15) . . ?
N5 Co4 Co7 130.30(15) . . ?
N5 Co4 O8 85.51(19) . . ?
N5 Co4 O11 103.3(2) . . ?
N5 Co4 O12 94.23(19) . . ?
N5 Co4 O14 169.33(18) . . ?
N5 Co4 O15 87.06(19) . . ?
O5 Co5 O3 74.30(14) . . ?
O7 Co5 O3 170.32(16) . . ?
O7 Co5 O5 98.85(17) . . ?
O8 Co5 O3 93.73(15) . . ?
O8 Co5 O5 164.61(16) . . ?
O8 Co5 O7 91.75(18) . . ?
O14 Co5 O3 82.18(13) . . ?
O14 Co5 O5 94.07(14) . . ?
O14 Co5 O7 91.63(16) . . ?
O14 Co5 O8 74.40(14) . . ?
N6 Co5 O3 93.14(18) . . ?
N6 Co5 O5 94.48(19) . . ?
N6 Co5 O7 94.2(2) . . ?
N6 Co5 O8 95.8(2) . . ?
N6 Co5 O14 168.77(18) . . ?
O1 Co6 Co7 44.52(10) . . ?
O2 Co6 Co7 90.43(12) . . ?
O2 Co6 O1 86.26(16) . . ?
O3 Co6 Co7 44.41(11) . . ?
O3 Co6 O1 88.93(15) . . ?
O3 Co6 O2 94.20(16) . . ?
O5 Co6 Co7 89.34(11) . . ?
O5 Co6 O1 93.98(16) . . ?
O5 Co6 O2 179.36(16) . . ?
O5 Co6 O3 85.22(16) . . ?
N7 Co6 Co7 127.96(14) . . ?
N7 Co6 O1 168.27(18) . . ?
N7 Co6 O2 84.75(18) . . ?
N7 Co6 O3 84.23(17) . . ?
N7 Co6 O5 94.92(18) . . ?
N8 Co6 Co7 127.86(13) . . ?
N8 Co6 O1 84.19(17) . . ?
N8 Co6 O2 95.63(18) . . ?
N8 Co6 O3 167.60(17) . . ?
N8 Co6 O5 84.98(17) . . ?
N8 Co6 N7 104.18(19) . . ?
Co4 Co7 Co2 120.62(3) . . ?
Co6 Co7 Co2 120.18(3) . . ?
Co6 Co7 Co4 119.19(3) . . ?
O1 Co7 Co2 93.70(10) . . ?
O1 Co7 Co4 135.13(10) . . ?
O1 Co7 Co6 39.41(10) . . ?
O3 Co7 Co2 135.28(10) . . ?
O3 Co7 Co4 92.67(10) . . ?
O3 Co7 Co6 39.41(9) . . ?
O3 Co7 O1 78.82(14) . . ?
O14 Co7 Co2 134.84(10) . . ?
O14 Co7 Co4 39.36(10) . . ?
O14 Co7 Co6 93.81(10) . . ?
O14 Co7 O1 96.15(14) . . ?
O14 Co7 O3 89.87(14) . . ?
O15 Co7 Co2 94.56(11) . . ?
O15 Co7 Co4 39.28(10) . . ?
O15 Co7 Co6 133.78(11) . . ?
O15 Co7 O1 171.68(15) . . ?
O15 Co7 O3 94.58(14) . . ?
O15 Co7 O14 78.63(14) . . ?
O16 Co7 Co2 39.21(10) . . ?
O16 Co7 Co4 94.93(10) . . ?
O16 Co7 Co6 134.81(10) . . ?
O16 Co7 O1 95.60(14) . . ?
O16 Co7 O3 172.41(14) . . ?
O16 Co7 O14 95.89(14) . . ?
O16 Co7 O15 91.41(15) . . ?
O20 Co7 Co2 39.15(10) . . ?
O20 Co7 Co4 134.46(10) . . ?
O20 Co7 Co6 94.48(10) . . ?
O20 Co7 O1 90.40(14) . . ?
O20 Co7 O3 96.40(14) . . ?
O20 Co7 O14 171.71(14) . . ?
O20 Co7 O15 95.41(14) . . ?
O20 Co7 O16 78.35(14) . . ?
Co6 O1 Co1 95.16(15) . . ?
Co7 O1 Co1 94.21(14) . . ?
Co7 O1 Co6 96.07(15) . . ?
C21 O1 Co1 122.9(3) . . ?
C21 O1 Co6 109.0(3) . . ?
C21 O1 Co7 131.5(3) . . ?
Co6 O2 Co1 104.05(17) . . ?
C13 O2 Co1 133.0(3) . . ?
C13 O2 Co6 110.6(3) . . ?
Co6 O3 Co5 95.07(15) . . ?
Co7 O3 Co5 94.02(14) . . ?
Co7 O3 Co6 96.18(15) . . ?
C14 O3 Co5 119.7(3) . . ?
C14 O3 Co6 109.7(3) . . ?
C14 O3 Co7 133.9(3) . . ?
C16 O4 H4 109.5 . . ?
Co6 O5 Co5 105.40(17) . . ?
C22 O5 Co5 133.5(3) . . ?
C22 O5 Co6 111.5(3) . . ?
C24 O6 H6 109.5 . . ?
H7a O7 Co5 109.4 . . ?
H7b O7 Co5 109.0 . . ?
H7b O7 H7a 104.3 . . ?
Co5 O8 Co4 105.61(18) . . ?
C10 O8 Co4 113.5(4) . . ?
C10 O8 Co5 134.9(4) . . ?
C12 O10 H10 109.5 . . ?
H11 O11 Co4 142(3) . . ?
C7 O11 Co4 97.3(3) . . ?
C7 O11 H11 106.7(18) . . ?
Co4 O12 Co3 104.48(17) . . ?
C6 O12 Co3 131.3(3) . . ?
C6 O12 Co4 111.0(3) . . ?
C8 O13 H13 109.5 . . ?
Co5 O14 Co4 94.45(14) . . ?
Co7 O14 Co4 96.82(15) . . ?
Co7 O14 Co5 93.92(14) . . ?
C5 O14 Co4 110.0(3) . . ?
C5 O14 Co5 122.1(3) . . ?
C5 O14 Co7 131.5(3) . . ?
Co4 O15 Co3 96.06(15) . . ?
Co7 O15 Co3 93.64(15) . . ?
Co7 O15 Co4 96.72(16) . . ?
C9 O15 Co3 124.3(4) . . ?
C9 O15 Co4 105.4(4) . . ?
C9 O15 Co7 132.4(4) . . ?
Co3 O16 Co2 94.86(15) . . ?
Co7 O16 Co2 96.20(16) . . ?
Co7 O16 Co3 91.24(13) . . ?
C3 O16 Co2 108.7(3) . . ?
C3 O16 Co3 124.4(3) . . ?
C3 O16 Co7 132.9(3) . . ?
Co3 O17 Co2 104.66(17) . . ?
C18 O17 Co2 110.6(3) . . ?
C18 O17 Co3 130.9(4) . . ?
Co2 O18 Co1 107.05(18) . . ?
C1 O18 Co1 131.9(3) . . ?
C1 O18 Co2 111.6(3) . . ?
C4 O19 H19 109.5 . . ?
Co2 O20 Co1 95.75(15) . . ?
Co7 O20 Co1 93.89(14) . . ?
Co7 O20 Co2 97.11(16) . . ?
C17 O20 Co1 121.0(3) . . ?
C17 O20 Co2 109.5(3) . . ?
C17 O20 Co7 132.2(3) . . ?
C20 O21 H21 109.5 . . ?
C2 N1 Co2 97.1(3) . . ?
H2a N2 Co2 112.03(15) . . ?
H2b N2 Co2 112.03(15) . . ?
H2b N2 H2a 109.7 . . ?
C19 N2 Co2 98.7(3) . . ?
C19 N2 H2a 112.0(3) . . ?
C19 N2 H2b 112.0(3) . . ?
C25 N3 Co3 159.6(5) . . ?
C5AA N4 Co3 173.9(5) 1_655 . ?
C11 N5 Co4 94.8(4) . . ?
C28 N6 Co5 140.1(6) . . ?
C15 N7 Co6 97.9(3) . . ?
H8a N8 Co6 112.12(14) . . ?
H8b N8 Co6 112.12(14) . . ?
H8b N8 H8a 109.8 . . ?
C23 N8 Co6 98.2(3) . . ?
C23 N8 H8a 112.1(3) . . ?
C23 N8 H8b 112.1(3) . . ?
C26 N9 Co1 167.3(6) . . ?
C29 N10 Co1 159.5(5) 2_455 . ?
H1a C1 O18 110.2(3) . . ?
H1b C1 O18 110.2(3) . . ?
H1b C1 H1a 108.5 . . ?
C2 C1 O18 107.5(5) . . ?
C2 C1 H1a 110.2(3) . . ?
C2 C1 H1b 110.2(3) . . ?
C1 C2 N1 104.3(5) . . ?
C3 C2 N1 105.5(4) . . ?
C3 C2 C1 111.1(5) . . ?
C4 C2 N1 112.4(5) . . ?
C4 C2 C1 110.1(5) . . ?
C4 C2 C3 113.0(5) . . ?
C2 C3 O16 110.1(5) . . ?
H3a C3 O16 109.6(3) . . ?
H3a C3 C2 109.6(3) . . ?
H3b C3 O16 109.6(3) . . ?
H3b C3 C2 109.6(3) . . ?
H3b C3 H3a 108.2 . . ?
C2 C4 O19 111.1(5) . . ?
H4a C4 O19 109.4(3) . . ?
H4a C4 C2 109.4(4) . . ?
H4b C4 O19 109.4(3) . . ?
H4b C4 C2 109.4(3) . . ?
H4b C4 H4a 108.0 . . ?
H5a C5 O14 109.9(3) . . ?
H5b C5 O14 109.9(3) . . ?
H5b C5 H5a 108.3 . . ?
C7 C5 O14 108.7(4) . . ?
C7 C5 H5a 109.9(3) . . ?
C7 C5 H5b 109.9(3) . . ?
H6a C6 O12 110.0(3) . . ?
H6b C6 O12 110.0(3) . . ?
H6b C6 H6a 108.3 . . ?
C7 C6 O12 108.7(4) . . ?
C7 C6 H6a 110.0(3) . . ?
C7 C6 H6b 110.0(3) . . ?
C5 C7 O11 104.4(4) . . ?
C6 C7 O11 105.0(4) . . ?
C6 C7 C5 111.2(5) . . ?
C8 C7 O11 111.9(5) . . ?
C8 C7 C5 112.2(5) . . ?
C8 C7 C6 111.8(5) . . ?
C7 C8 O13 111.1(5) . . ?
H8c C8 O13 109.4(3) . . ?
H8c C8 C7 109.4(3) . . ?
H8d C8 O13 109.4(3) . . ?
H8d C8 C7 109.4(3) . . ?
H8d C8 H8c 108.0 . . ?
H9a C9 O15 109.3(3) . . ?
H9b C9 O15 109.3(3) . . ?
H9b C9 H9a 108.0 . . ?
C11 C9 O15 111.5(6) . . ?
C11 C9 H9a 109.3(4) . . ?
C11 C9 H9b 109.3(4) . . ?
H10a C10 O8 127.4(4) . . ?
C11 C10 O8 105.3(6) . . ?
C11 C10 H10a 127.4(4) . . ?
C9 C11 N5 105.7(6) . . ?
C10 C11 N5 102.3(6) . . ?
C10 C11 C9 113.6(7) . . ?
C12 C11 N5 112.5(6) . . ?
C12 C11 C9 112.6(7) . . ?
C12 C11 C10 109.6(6) . . ?
C11 C12 O10 113.0(6) . . ?
H12a C12 O10 109.0(4) . . ?
H12a C12 C11 109.0(4) . . ?
H12b C12 O10 109.0(4) . . ?
H12b C12 C11 109.0(4) . . ?
H12b C12 H12a 107.8 . . ?
H13a C13 O2 109.9(3) . . ?
H13b C13 O2 109.9(3) . . ?
H13b C13 H13a 108.3 . . ?
C15 C13 O2 108.8(4) . . ?
C15 C13 H13a 109.9(3) . . ?
C15 C13 H13b 109.9(3) . . ?
H14a C14 O3 109.9(3) . . ?
H14b C14 O3 109.9(3) . . ?
H14b C14 H14a 108.3 . . ?
C15 C14 O3 108.9(4) . . ?
C15 C14 H14a 109.9(3) . . ?
C15 C14 H14b 109.9(3) . . ?
C13 C15 N7 104.7(4) . . ?
C14 C15 N7 105.2(4) . . ?
C14 C15 C13 110.4(5) . . ?
C16 C15 N7 111.9(5) . . ?
C16 C15 C13 112.7(5) . . ?
C16 C15 C14 111.4(5) . . ?
C15 C16 O4 108.2(5) . . ?
H16a C16 O4 110.1(3) . . ?
H16a C16 C15 110.1(3) . . ?
H16b C16 O4 110.1(3) . . ?
H16b C16 C15 110.1(3) . . ?
H16b C16 H16a 108.4 . . ?
H17a C17 O20 109.9(3) . . ?
H17b C17 O20 109.9(3) . . ?
H17b C17 H17a 108.3 . . ?
C19 C17 O20 109.0(5) . . ?
C19 C17 H17a 109.9(3) . . ?
C19 C17 H17b 109.9(3) . . ?
H18a C18 O17 109.9(3) . . ?
H18b C18 O17 109.9(3) . . ?
H18b C18 H18a 108.3 . . ?
C19 C18 O17 108.8(5) . . ?
C19 C18 H18a 109.9(3) . . ?
C19 C18 H18b 109.9(3) . . ?
C17 C19 N2 105.7(5) . . ?
C18 C19 N2 103.8(5) . . ?
C18 C19 C17 110.0(5) . . ?
C20 C19 N2 111.1(5) . . ?
C20 C19 C17 112.4(5) . . ?
C20 C19 C18 113.1(5) . . ?
C19 C20 O21 111.8(6) . . ?
H20a C20 O21 109.2(5) . . ?
H20a C20 C19 109.2(3) . . ?
H20b C20 O21 109.2(5) . . ?
H20b C20 C19 109.2(4) . . ?
H20b C20 H20a 107.9 . . ?
H21a C21 O1 109.8(3) . . ?
H21b C21 O1 109.8(3) . . ?
H21b C21 H21a 108.3 . . ?
C23 C21 O1 109.3(4) . . ?
C23 C21 H21a 109.8(3) . . ?
C23 C21 H21b 109.8(3) . . ?
H22a C22 O5 110.2(3) . . ?
H22b C22 O5 110.2(3) . . ?
H22b C22 H22a 108.5 . . ?
C23 C22 O5 107.7(4) . . ?
C23 C22 H22a 110.2(3) . . ?
C23 C22 H22b 110.2(3) . . ?
C21 C23 N8 105.2(4) . . ?
C22 C23 N8 104.8(4) . . ?
C22 C23 C21 109.5(5) . . ?
C24 C23 N8 113.0(4) . . ?
C24 C23 C21 111.5(4) . . ?
C24 C23 C22 112.3(5) . . ?
C23 C24 O6 107.3(5) . . ?
H24a C24 O6 110.3(4) . . ?
H24a C24 C23 110.3(3) . . ?
H24b C24 O6 110.3(4) . . ?
H24b C24 C23 110.3(3) . . ?
H24b C24 H24a 108.5 . . ?
N3 C25 S2 178.0(5) . . ?
N6 C28 S1 175.6(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.068 0.000 0.000 256.0 24.9 ?
2 -0.083 0.313 0.042 21.2 7.2 ?
3 -0.975 0.500 0.500 256.0 24.9 ?
4 0.083 0.687 0.958 21.2 7.2 ?
5 0.216 0.531 0.006 11.0 6.8 ?
6 0.284 0.031 0.494 11.0 6.8 ?
7 0.417 0.187 0.542 21.2 7.2 ?
8 0.583 0.813 0.458 21.2 7.2 ?
9 0.716 0.969 0.506 11.0 6.8 ?
10 0.784 0.469 -0.006 11.0 6.8 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Co4 H11 1 2.7375 0.0200 0.0540
O11 H11 1 0.8500 0.0100 -0.0214
C7 H11 1 1.9648 0.0200 0.0147

