# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1973952'
loop_
_audit_author_name
_audit_author_address
'Youzhu Yu'
;Anyang Institute of Technology
China
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
; 
 ? 
;
_chemical_formula_moiety         'C26 H54 Co8 N8 O12 S3'
_chemical_formula_sum            'C26 H48 Co8 K N8 O12 S2'
_chemical_formula_weight         1239.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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. 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   13.4577(3)
_cell_length_b                   13.4577(3)
_cell_length_c                   20.3224(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3187.48(16)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    8110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.620
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1869
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13093
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         2.014
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1628
_reflns_number_total             1766
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+6.4853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1492
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H,H) groups, All N(H) groups 
2.a Ternary CH refined with riding coordinates: 
 N2(H2) 
2.b Secondary CH2 refined with riding coordinates: 
 C4(H4A,H4B), C2(H2A,H2B), C1(H1A,H1B), C3(H3A,H3B) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.86654(4) 0.47168(4) 0.28413(2) 0.0317(2) Uani 1 1 d . . . . .
Co2 Co 0.6667 0.3333 0.16986(4) 0.0348(2) Uani 1 3 d S T P . .
S1 S 0.6667 0.3333 -0.06788(9) 0.0686(6) Uani 1 3 d S T P . .
O2 O 0.8101(2) 0.4667(2) 0.19475(11) 0.0423(6) Uani 1 1 d . . . . .
O1 O 0.88107(19) 0.58656(19) 0.34849(11) 0.0373(5) Uani 1 1 d . . . . .
N1 N 0.6667 0.3333 0.0679(3) 0.0462(12) Uani 1 3 d S T P . .
N2 N 1.0225(3) 0.6164(3) 0.24474(14) 0.0436(7) Uani 1 1 d . . . . .
H2 H 1.0793 0.5939 0.2333 0.052 Uiso 1 1 calc R . . . .
C4 C 0.8922(3) 0.5445(3) 0.15116(18) 0.0462(8) Uani 1 1 d . . . . .
H4A H 0.8549 0.5671 0.1184 0.055 Uiso 1 1 calc R . . . .
H4B H 0.9286 0.5075 0.1285 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6667 0.3333 0.0127(3) 0.0462(13) Uani 1 3 d S T P . .
C2 C 1.0642(3) 0.7014(4) 0.2975(2) 0.0552(10) Uani 1 1 d . . . . .
H2A H 1.1135 0.7770 0.2791 0.066 Uiso 1 1 calc R . . . .
H2B H 1.1094 0.6850 0.3281 0.066 Uiso 1 1 calc R . . . .
C1 C 0.9658(3) 0.7004(3) 0.33360(18) 0.0456(8) Uani 1 1 d . . . . .
H1A H 0.9937 0.7443 0.3740 0.055 Uiso 1 1 calc R . . . .
H1B H 0.9329 0.7359 0.3065 0.055 Uiso 1 1 calc R . . . .
C3 C 0.9812(5) 0.6481(4) 0.1858(2) 0.0650(13) Uani 1 1 d . . . . .
H3A H 1.0451 0.6922 0.1562 0.078 Uiso 1 1 calc R . . . .
H3B H 0.9493 0.6960 0.1984 0.078 Uiso 1 1 calc R . . . .
S2 S 0.6667 0.3333 0.3333 0.0272(3) Uani 1 6 d S T P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.957(2) . ?
Co1 O1 1.959(2) . ?
Co1 O1 1.936(2) 17 ?
Co1 N2 2.180(3) . ?
Co1 S2 2.5872(4) . ?
Co2 O2 1.933(2) 2_655 ?
Co2 O2 1.933(2) 3_665 ?
Co2 O2 1.933(2) . ?
Co2 N1 2.071(5) . ?
S1 C5 1.638(7) . ?
O2 C4 1.395(4) . ?
O1 Co1 1.936(2) 18_545 ?
O1 C1 1.411(4) . ?
N1 C5 1.122(8) . ?
N2 C2 1.459(5) . ?
N2 C3 1.472(5) . ?
C4 C3 1.484(6) . ?
C2 C1 1.508(6) . ?
S2 Co1 2.5872(4) 3_665 ?
S2 Co1 2.5872(4) 18_545 ?
S2 Co1 2.5872(4) 16_655 ?
S2 Co1 2.5872(4) 2_655 ?
S2 Co1 2.5873(4) 17 ?

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 122.06(11) . . ?
O2 Co1 N2 82.75(10) . . ?
O2 Co1 S2 95.04(7) . . ?
O1 Co1 O2 125.42(11) 17 . ?
O1 Co1 O1 112.47(3) 17 . ?
O1 Co1 N2 102.99(11) 17 . ?
O1 Co1 N2 82.44(10) . . ?
O1 Co1 S2 88.13(7) . . ?
O1 Co1 S2 88.62(7) 17 . ?
N2 Co1 S2 167.18(9) . . ?
O2 Co2 O2 113.41(6) . 2_655 ?
O2 Co2 O2 113.41(6) 3_665 2_655 ?
O2 Co2 O2 113.41(6) . 3_665 ?
O2 Co2 N1 105.17(7) . . ?
O2 Co2 N1 105.17(7) 2_655 . ?
O2 Co2 N1 105.17(7) 3_665 . ?
Co2 O2 Co1 117.72(12) . . ?
C4 O2 Co1 114.5(2) . . ?
C4 O2 Co2 125.4(2) . . ?
Co1 O1 Co1 106.12(11) 18_545 . ?
C1 O1 Co1 114.9(2) . . ?
C1 O1 Co1 127.7(2) . 18_545 ?
C5 N1 Co2 180.0 . . ?
C2 N2 Co1 104.6(2) . . ?
C2 N2 C3 115.1(3) . . ?
C3 N2 Co1 102.9(2) . . ?
O2 C4 C3 111.6(3) . . ?
N1 C5 S1 180.0 . . ?
N2 C2 C1 111.0(3) . . ?
O1 C1 C2 110.1(3) . . ?
N2 C3 C4 110.9(3) . . ?
Co1 S2 Co1 73.983(10) 2_655 16_655 ?
Co1 S2 Co1 73.983(10) . 17 ?
Co1 S2 Co1 73.981(10) 3_665 16_655 ?
Co1 S2 Co1 180.0 3_665 18_545 ?
Co1 S2 Co1 180.0 2_655 17 ?
Co1 S2 Co1 73.983(10) 2_655 18_545 ?
Co1 S2 Co1 180.0 . 16_655 ?
Co1 S2 Co1 106.018(10) 16_655 18_545 ?
Co1 S2 Co1 106.016(10) 17 16_655 ?
Co1 S2 Co1 106.018(10) 3_665 . ?
Co1 S2 Co1 73.982(10) . 18_545 ?
Co1 S2 Co1 106.019(10) 3_665 2_655 ?
Co1 S2 Co1 106.016(10) 17 18_545 ?
Co1 S2 Co1 106.018(10) . 2_655 ?
Co1 S2 Co1 73.982(10) 3_665 17 ?

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
Co1 O2 C4 C3 -28.7(4) . . . . ?
Co1 O1 C1 C2 -32.1(4) . . . . ?
Co1 O1 C1 C2 -170.3(2) 18_545 . . . ?
Co1 N2 C2 C1 -36.6(4) . . . . ?
Co1 N2 C3 C4 -38.8(4) . . . . ?
Co2 O2 C4 C3 169.2(3) . . . . ?
O2 C4 C3 N2 46.8(5) . . . . ?
N2 C2 C1 O1 46.7(4) . . . . ?
C2 N2 C3 C4 -151.9(4) . . . . ?
C3 N2 C2 C1 75.6(4) . . . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1974403'
loop_
_audit_author_name
_audit_author_address
'Youzhu Yu'
;Anyang Institute of Technology
China
;
_audit_update_record             
;
2019-12-24 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-23
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H51 Cl4 Co8 N5 O12'
_chemical_formula_sum            'C26 H51 Cl4 Co8 N5 O12'
_chemical_formula_weight         1238.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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. 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m'
_space_group_name_Hall           'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   14.8782(8)
_cell_length_b                   14.8782(8)
_cell_length_c                   16.9496(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3249.3(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7331
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    3.288
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1866
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13610
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                1900
_reflns_number_total             1996
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.361
_refine_ls_abs_structure_details 
; 
 Flack x determined using 910 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.022(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1996
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.1198
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H,H) groups 
2. Restrained distances 
 C3-C4 = C3'-C4' 
 1.53 with sigma of 0.01 
 C8-H8 
 0.97 with sigma of 0.01 
3. Uiso/Uaniso restraints and constraints 
Uanis(C3) = Uanis(C3') 
Uanis(C4) = Uanis(C4') 
4. Others 
 Sof(C3')=Sof(H3'A)=Sof(H3'B)=Sof(C4')=Sof(H4'A)=Sof(H4'B)=1-FVAR(1) 
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(1) 
 Fixed Sof: H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) H5A(0.5) H5B(0.5) 
 C6(0.5) H6A(0.5) H6B(0.5) 
5.a Secondary CH2 refined with riding coordinates: 
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C3'(H3'A,H3'B), C4'(H4'A, 
 H4'B), C5(H5A,H5B), C6(H6A,H6B) 
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.0000 0.0000 0.46076(12) 0.0211(5) Uani 1 6 d S T P B .
Co2 Co 0.90932(5) 0.09068(5) 0.60402(6) 0.0182(3) Uani 1 2 d S T P B .
Co3 Co 1.12232(5) 0.24464(9) 0.71886(7) 0.0203(3) Uani 1 2 d S T P A .
Co4 Co 1.0000 0.0000 0.79898(11) 0.0188(4) Uani 1 6 d S T P A .
Cl1 Cl 1.0000 0.0000 0.6509(2) 0.0186(7) Uani 1 6 d S T P . .
Cl2 Cl 1.20578(10) 0.4116(2) 0.76478(16) 0.0348(6) Uani 1 2 d S T P . .
N1 N 1.0000 0.0000 0.3396(9) 0.027(3) Uani 1 6 d S T P . .
N2 N 0.8319(3) 0.1681(3) 0.5622(4) 0.0222(16) Uani 1 2 d S T P . .
N3 N 1.0000 0.0000 0.9225(7) 0.021(3) Uani 1 6 d S T P A .
O1 O 1.0038(4) 0.2221(4) 0.6541(3) 0.0290(10) Uani 1 1 d . . . . .
O2 O 0.9280(3) 0.0720(3) 0.4910(4) 0.0281(15) Uani 1 2 d S T P . .
O4 O 1.0750(3) 0.1499(6) 0.8083(4) 0.0326(17) Uani 1 2 d S T P . .
C1 C 1.0549(5) 0.1097(9) 0.9455(6) 0.040(3) Uani 1 2 d S T P . .
H1A H 1.1260 0.1301 0.9586 0.048 Uiso 0.5 1 calc R . . A .
H1B H 1.0226 0.1178 0.9926 0.048 Uiso 0.5 1 calc R . . . .
C2 C 1.0555(13) 0.1798(12) 0.8842(8) 0.030(3) Uani 0.5 1 d . . . A -1
H2A H 0.9890 0.1772 0.8835 0.036 Uiso 0.5 1 calc R . . A -1
H2B H 1.1089 0.2505 0.8959 0.036 Uiso 0.5 1 calc R . . A -1
C3 C 0.9576(13) 0.2858(12) 0.6624(10) 0.031(2) Uani 0.498(15) 1 d D . . B 1
H3A H 1.0100 0.3569 0.6740 0.037 Uiso 0.498(15) 1 calc R . . B 1
H3B H 0.9068 0.2603 0.7047 0.037 Uiso 0.498(15) 1 calc R . . B 1
C4 C 0.9053(17) 0.280(3) 0.5832(10) 0.027(4) Uani 0.498(15) 1 d D . . B 1
H4A H 0.8676 0.3170 0.5865 0.033 Uiso 0.498(15) 1 calc R . . B 1
H4B H 0.9577 0.3117 0.5424 0.033 Uiso 0.498(15) 1 calc R . . B 1
C3' C 0.9943(12) 0.3062(12) 0.6171(10) 0.031(2) Uani 0.502(15) 1 d D . . B 2
H3'A H 1.0312 0.3256 0.5672 0.037 Uiso 0.502(15) 1 calc R . . B 2
H3'B H 1.0239 0.3667 0.6512 0.037 Uiso 0.502(15) 1 calc R . . B 2
C4' C 0.8789(13) 0.267(3) 0.6037(13) 0.027(4) Uani 0.502(15) 1 d D . . B 2
H4'A H 0.8445 0.2586 0.6540 0.033 Uiso 0.502(15) 1 calc R . . B 2
H4'B H 0.8707 0.3173 0.5728 0.033 Uiso 0.502(15) 1 calc R . . B 2
C5 C 0.8355(5) 0.1645(5) 0.4766(6) 0.042(3) Uani 1 2 d S T P B .
H5A H 0.8468 0.2301 0.4558 0.051 Uiso 0.5 1 calc R . . . .
H5B H 0.7684 0.1107 0.4578 0.051 Uiso 0.5 1 calc R . . . .
C6 C 0.9153(14) 0.1449(13) 0.4449(9) 0.032(3) Uani 0.5 1 d . . . B -1
H6A H 0.8968 0.1188 0.3914 0.038 Uiso 0.5 1 calc R . . B -1
H6B H 0.9808 0.2097 0.4428 0.038 Uiso 0.5 1 calc R . . B -1
C7 C 1.0000 0.0000 0.2719(11) 0.026(3) Uani 1 6 d S T P . .
C8 C 1.0000 0.0000 0.1863(11) 0.034(4) Uani 1 6 d DS T P . .
H8 H 1.071(3) 0.0355(17) 0.167(7) 0.02(2) Uiso 1 2 d DS T P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.053(15) . ?
Co1 O2 1.924(7) . ?
Co1 O2 1.924(7) 3_765 ?
Co1 O2 1.924(7) 2_645 ?
Co2 Cl1 2.4684(16) . ?
Co2 N2 2.118(8) . ?
Co2 O1 1.942(5) 4_665 ?
Co2 O1 1.942(5) . ?
Co2 O2 1.976(7) . ?
Co3 Cl2 2.287(3) . ?
Co3 O1 1.958(5) . ?
Co3 O1 1.958(5) 5_755 ?
Co3 O4 1.947(7) . ?
Co4 Cl1 2.510(4) . ?
Co4 N3 2.093(12) . ?
Co4 O4 1.938(8) 3_765 ?
Co4 O4 1.938(8) . ?
Co4 O4 1.938(8) 2_645 ?
Cl1 Co2 2.4683(16) 2_645 ?
Cl1 Co2 2.4683(16) 3_765 ?
N1 C7 1.15(2) . ?
N2 C4 1.50(3) 4_665 ?
N2 C4 1.50(3) . ?
N2 C4' 1.46(3) . ?
N2 C4' 1.46(3) 4_665 ?
N2 C5 1.454(12) . ?
N3 C1 1.467(12) . ?
N3 C1 1.467(12) 2_645 ?
N3 C1 1.467(12) 3_765 ?
O1 C3 1.430(16) . ?
O1 C3' 1.469(16) . ?
O2 C6 1.424(15) . ?
O4 C2 1.436(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.468(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.531(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C3' C4' 1.529(13) . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.461(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.45(3) . ?
C8 H8 0.970(15) . ?

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 N1 105.4(2) 2_645 . ?
O2 Co1 N1 105.4(2) . . ?
O2 Co1 N1 105.4(2) 3_765 . ?
O2 Co1 O2 113.19(18) 3_765 2_645 ?
O2 Co1 O2 113.19(18) 2_645 . ?
O2 Co1 O2 113.19(18) 3_765 . ?
N2 Co2 Cl1 179.2(2) . . ?
O1 Co2 Cl1 95.22(16) . . ?
O1 Co2 Cl1 95.22(16) 4_665 . ?
O1 Co2 N2 85.16(19) 4_665 . ?
O1 Co2 N2 85.16(19) . . ?
O1 Co2 O1 119.8(4) 4_665 . ?
O1 Co2 O2 118.94(18) . . ?
O1 Co2 O2 118.94(18) 4_665 . ?
O2 Co2 Cl1 94.7(2) . . ?
O2 Co2 N2 84.6(3) . . ?
O1 Co3 Cl2 109.29(16) . . ?
O1 Co3 Cl2 109.29(16) 5_755 . ?
O1 Co3 O1 109.1(3) 5_755 . ?
O4 Co3 Cl2 108.9(2) . . ?
O4 Co3 O1 110.1(2) . . ?
O4 Co3 O1 110.1(2) . 5_755 ?
N3 Co4 Cl1 180.0 . . ?
O4 Co4 Cl1 94.7(2) 3_765 . ?
O4 Co4 Cl1 94.7(2) . . ?
O4 Co4 Cl1 94.7(2) 2_645 . ?
O4 Co4 N3 85.3(2) 3_765 . ?
O4 Co4 N3 85.3(2) 2_645 . ?
O4 Co4 N3 85.3(2) . . ?
O4 Co4 O4 119.34(6) 3_765 . ?
O4 Co4 O4 119.34(6) 2_645 3_765 ?
O4 Co4 O4 119.34(6) 2_645 . ?
Co2 Cl1 Co2 110.14(8) 2_645 . ?
Co2 Cl1 Co2 110.14(8) 3_765 . ?
Co2 Cl1 Co2 110.15(8) 2_645 3_765 ?
Co2 Cl1 Co4 108.79(8) . . ?
Co2 Cl1 Co4 108.79(8) 3_765 . ?
Co2 Cl1 Co4 108.79(8) 2_645 . ?
C7 N1 Co1 180.0 . . ?
C4 N2 Co2 103.2(10) 4_665 . ?
C4 N2 Co2 103.2(10) . . ?
C4 N2 C4 133(2) . 4_665 ?
C4' N2 Co2 105.7(10) . . ?
C4' N2 Co2 105.7(10) 4_665 . ?
C4' N2 C4' 96.5(14) 4_665 . ?
C5 N2 Co2 105.9(6) . . ?
C5 N2 C4 104.9(8) . . ?
C5 N2 C4 104.9(8) . 4_665 ?
C5 N2 C4' 120.7(10) . 4_665 ?
C5 N2 C4' 120.7(10) . . ?
C1 N3 Co4 105.4(6) 2_645 . ?
C1 N3 Co4 105.4(6) 3_765 . ?
C1 N3 Co4 105.4(6) . . ?
C1 N3 C1 113.2(5) 3_765 . ?
C1 N3 C1 113.2(5) 2_645 3_765 ?
C1 N3 C1 113.2(5) 2_645 . ?
Co2 O1 Co3 123.7(3) . . ?
C3 O1 Co2 111.4(7) . . ?
C3 O1 Co3 121.4(7) . . ?
C3' O1 Co2 110.0(7) . . ?
C3' O1 Co3 123.7(7) . . ?
Co1 O2 Co2 119.6(4) . . ?
C6 O2 Co1 126.9(8) . . ?
C6 O2 Co2 110.0(7) . . ?
Co4 O4 Co3 124.1(4) . . ?
C2 O4 Co3 122.0(8) . . ?
C2 O4 Co4 109.9(8) . . ?
N3 C1 H1A 108.8 . . ?
N3 C1 H1B 108.8 . . ?
N3 C1 C2 113.9(9) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
O4 C2 C1 110.1(11) . . ?
O4 C2 H2A 109.6 . . ?
O4 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O1 C3 H3A 110.6 . . ?
O1 C3 H3B 110.6 . . ?
O1 C3 C4 105.7(17) . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
N2 C4 C3 110.0(19) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O1 C3' H3'A 110.1 . . ?
O1 C3' H3'B 110.1 . . ?
O1 C3' C4' 107.8(16) . . ?
H3'A C3' H3'B 108.5 . . ?
C4' C3' H3'A 110.1 . . ?
C4' C3' H3'B 110.1 . . ?
N2 C4' C3' 109.8(19) . . ?
N2 C4' H4'A 109.7 . . ?
N2 C4' H4'B 109.7 . . ?
C3' C4' H4'A 109.7 . . ?
C3' C4' H4'B 109.7 . . ?
H4'A C4' H4'B 108.2 . . ?
N2 C5 H5A 108.5 . . ?
N2 C5 H5B 108.5 . . ?
N2 C5 C6 115.0(9) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
O2 C6 C5 112.4(12) . . ?
O2 C6 H6A 109.1 . . ?
O2 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C8 180.0 . . ?
C7 C8 H8 110(7) . . ?

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
Co1 O2 C6 C5 165.3(6) . . . . ?
Co2 N2 C4 C3 -36.4(17) . . . . ?
Co2 N2 C4' C3' 34.5(17) . . . . ?
Co2 N2 C5 C6 -19.8(8) . . . . ?
Co2 O1 C3 C4 -45.0(16) . . . . ?
Co2 O1 C3' C4' 42.1(16) . . . . ?
Co2 O2 C6 C5 -36.0(13) . . . . ?
Co3 O1 C3 C4 155.4(12) . . . . ?
Co3 O1 C3' C4' -155.8(12) . . . . ?
Co3 O4 C2 C1 -161.3(6) . . . . ?
Co4 N3 C1 C2 22.4(8) . . . . ?
Co4 O4 C2 C1 40.4(12) . . . . ?
N2 C5 C6 O2 38.0(14) . . . . ?
N3 C1 C2 O4 -42.3(13) . . . . ?
O1 C3 C4 N2 54.7(19) . . . . ?
O1 C3' C4' N2 -51.6(19) . . . . ?
C1 N3 C1 C2 137.1(10) 3_765 . . . ?
C1 N3 C1 C2 -92.3(13) 2_645 . . . ?
C4 N2 C4 C3 86(3) 4_665 . . . ?
C4 N2 C5 C6 -128.5(14) 4_665 . . . ?
C4 N2 C5 C6 88.9(15) . . . . ?
C4' N2 C4' C3' 142.9(9) 4_665 . . . ?
C5 N2 C4 C3 -147.1(14) . . . . ?
C5 N2 C4' C3' -85.4(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
