# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_170616b_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2fdpcx
_database_code_depnum_ccdc_archive 'CCDC 2246519'
loop_
_audit_author_name
_audit_author_address
'Wu Xiao-qin'
;Shanxi University
China
;
_audit_update_record             
;
2023-03-04 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H16 Co2 N2 O10 S2'
_chemical_formula_sum            'C22 H16 Co2 N2 O10 S2'
_chemical_formula_weight         650.35
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_cell_length_a                   11.1342(4)
_cell_length_b                   11.1512(4)
_cell_length_c                   15.5072(6)
_cell_angle_alpha                84.2880(10)
_cell_angle_beta                 87.7790(10)
_cell_angle_gamma                86.1610(10)
_cell_volume                     1910.51(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    301.35
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.93
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0591 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.9028.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22961
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      301.35
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5839
_reflns_number_total             6719
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6719
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0692P)²+3.9080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2B
 0.85 with sigma of 0.01
3.a Rotating group:
 O2(H2A), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C0BA(H0BA), C2BA(H2BA), C9AA(H9AA), C7AA(H7AA), C0AA(H0AA), C4AA(H4AA),
 C5AA(H5AA), C6AA(H6AA), C7(H7), C9(H9), C10(H10), N7AA(H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co0A Co 0.11913(4) 0.90175(4) 0.37565(3) 0.02316(14) Uani 1 1 d . . .
Co1A Co 0.24362(4) 0.81730(4) 0.17237(3) 0.02602(14) Uani 1 1 d . . .
S S 0.62708(8) 0.88273(11) 0.27550(6) 0.0397(3) Uani 1 1 d . . .
C2AA N 0.1352(3) 0.7888(3) 0.0746(2) 0.0440(8) Uani 1 1 d . . .
C1AA C 0.2268(4) 0.9634(4) 0.0085(3) 0.0460(10) Uani 1 1 d . . .
C3AA C 0.1399(4) 0.8718(4) 0.0044(3) 0.0455(10) Uani 1 1 d . . .
C0BA C 0.2470(6) 1.0548(5) -0.0566(3) 0.0706(16) Uani 1 1 d . . .
H0BA H 0.2049 1.0604 -0.1076 0.085 Uiso 1 1 calc R . .
C2BA C 0.3303(7) 1.1379(6) -0.0450(4) 0.089(2) Uani 1 1 d . . .
H2BA H 0.3436 1.2006 -0.0878 0.107 Uiso 1 1 calc R . .
C9AA C 0.3701(6) 1.0342(5) 0.0924(4) 0.0695(16) Uani 1 1 d . . .
H9AA H 0.4121 1.0275 0.1435 0.083 Uiso 1 1 calc R . .
C7AA C 0.0656(5) 0.8670(6) -0.0643(3) 0.0664(14) Uani 1 1 d . . .
H7AA H 0.0681 0.9251 -0.1116 0.080 Uiso 1 1 calc R . .
C0AA C -0.0133(6) 0.7745(7) -0.0624(4) 0.0816(18) Uani 1 1 d . . .
H0AA H -0.0626 0.7692 -0.1087 0.098 Uiso 1 1 calc R . .
C4AA C 0.0581(5) 0.7007(5) 0.0754(4) 0.0646(14) Uani 1 1 d . . .
H4AA H 0.0555 0.6433 0.1231 0.078 Uiso 1 1 calc R . .
C5AA C -0.0169(6) 0.6922(6) 0.0084(4) 0.0809(18) Uani 1 1 d . . .
H5AA H -0.0697 0.6306 0.0113 0.097 Uiso 1 1 calc R . .
N0AA N 0.2890(3) 0.9527(3) 0.0823(2) 0.0459(8) Uani 1 1 d . . .
C6AA C 0.3931(7) 1.1274(7) 0.0297(4) 0.094(2) Uani 1 1 d . . .
H6AA H 0.4502 1.1819 0.0382 0.113 Uiso 1 1 calc R . .
O5 O 0.1960(3) 0.6701(2) 0.24029(18) 0.0444(7) Uani 1 1 d . . .
O10 O 0.3762(2) 0.8471(3) 0.24615(18) 0.0428(7) Uani 1 1 d . . .
S7AA S 0.16063(10) 0.41113(8) 0.27051(6) 0.0395(2) Uani 1 1 d . . .
O2 O 0.1109(2) 0.9347(2) 0.23744(17) 0.0324(6) Uani 1 1 d D . .
H2A H 0.1189 1.0098 0.2217 0.049 Uiso 1 1 d R . .
O3 O 0.3032(2) 0.8959(3) 0.3761(2) 0.0507(8) Uani 1 1 d . . .
O4 O 0.9308(2) 0.9067(3) 0.38654(18) 0.0433(7) Uani 1 1 d . . .
O9AA O 0.8852(2) 0.9024(4) 0.24790(19) 0.0562(9) Uani 1 1 d . . .
O6 O 0.1251(3) 0.7183(2) 0.3712(2) 0.0505(8) Uani 1 1 d . . .
O7 O 0.1120(3) 0.0900(2) 0.38454(18) 0.0434(7) Uani 1 1 d . . .
O8 O 0.1156(3) 0.8812(3) 0.51075(18) 0.0455(7) Uani 1 1 d . . .
H8A H 0.1676 0.8215 0.5313 0.068 Uiso 1 1 d R . .
H8B H 0.0428 0.8636 0.5331 0.068 Uiso 1 1 d R . .
O0BA O 0.1531(3) 0.1562(3) 0.24663(19) 0.0535(8) Uani 1 1 d . . .
C8AA C 0.3854(3) 0.8737(4) 0.3227(3) 0.0347(8) Uani 1 1 d . . .
C1 C 0.1428(4) 0.5159(3) 0.3445(3) 0.0364(8) Uani 1 1 d . . .
C2 C 0.8589(3) 0.9016(4) 0.3268(2) 0.0345(8) Uani 1 1 d . . .
C3 C 0.1552(3) 0.6461(3) 0.3170(3) 0.0346(8) Uani 1 1 d . . .
C4 C 0.7293(3) 0.8947(4) 0.3535(3) 0.0372(9) Uani 1 1 d . . .
C5 C 0.1327(4) 0.1701(3) 0.3249(2) 0.0347(8) Uani 1 1 d . . .
C6 C 0.5104(3) 0.8822(4) 0.3505(3) 0.0372(9) Uani 1 1 d . . .
C7 C 0.6747(4) 0.8975(5) 0.4338(3) 0.0469(11) Uani 1 1 d . . .
H7 H 0.7159 0.9029 0.4841 0.056 Uiso 1 1 calc R . .
C8 C 0.1322(4) 0.2965(3) 0.3492(3) 0.0373(9) Uani 1 1 d . . .
C9 C 0.5493(3) 0.8912(5) 0.4319(3) 0.0477(11) Uani 1 1 d . . .
H9 H 0.4983 0.8930 0.4807 0.057 Uiso 1 1 calc R . .
C10 C 0.1169(4) 0.4634(4) 0.4254(3) 0.0465(10) Uani 1 1 d . . .
H10 H 0.1042 0.5063 0.4738 0.056 Uiso 1 1 calc R . .
N7AA C 0.1113(4) 0.3379(4) 0.4282(3) 0.0459(10) Uani 1 1 d . . .
H H 0.0951 0.2884 0.4786 0.055 Uiso 1 1 calc R . .
H2B H 0.039(2) 0.922(6) 0.224(4) 0.09(2) Uiso 1 1 d D . .


_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
Co0A O2 2.143(3) . ?
Co0A O3 2.047(3) . ?
Co0A O4 2.094(3) 1_455 ?
Co0A O6 2.051(3) . ?
Co0A O7 2.113(3) 1_565 ?
Co0A O8 2.084(3) . ?
Co1A C2AA 2.036(4) . ?
Co1A N0AA 2.027(4) . ?
Co1A O5 1.953(3) . ?
Co1A O10 1.968(3) . ?
S C4 1.713(4) . ?
S C6 1.709(4) . ?
C2AA C3AA 1.359(6) . ?
C2AA C4AA 1.346(6) . ?
C1AA C3AA 1.462(7) . ?
C1AA C0BA 1.384(7) . ?
C1AA N0AA 1.353(6) . ?
C3AA C7AA 1.380(6) . ?
C0BA H0BA 0.9300 . ?
C0BA C2BA 1.383(9) . ?
C2BA H2BA 0.9300 . ?
C2BA C6AA 1.367(9) . ?
C9AA H9AA 0.9300 . ?
C9AA N0AA 1.347(6) . ?
C9AA C6AA 1.381(8) . ?
C7AA H7AA 0.9300 . ?
C7AA C0AA 1.396(9) . ?
C0AA H0AA 0.9300 . ?
C0AA C5AA 1.360(9) . ?
C4AA H4AA 0.9300 . ?
C4AA C5AA 1.372(7) . ?
C5AA H5AA 0.9300 . ?
C6AA H6AA 0.9300 . ?
O5 C3 1.266(5) . ?
O10 C8AA 1.261(5) . ?
S7AA C1 1.715(4) . ?
S7AA C8 1.714(4) . ?
O2 H2A 0.8582 . ?
O2 H2B 0.855(10) . ?
O3 C8AA 1.240(5) . ?
O4 Co0A 2.094(3) 1_655 ?
O4 C2 1.256(4) . ?
O9AA C2 1.247(5) . ?
O6 C3 1.242(5) . ?
O7 Co0A 2.113(3) 1_545 ?
O7 C5 1.246(5) . ?
O8 H8A 0.8942 . ?
O8 H8B 0.8958 . ?
O0BA C5 1.250(5) . ?
C8AA C6 1.485(5) . ?
C1 C3 1.485(5) . ?
C1 C10 1.360(6) . ?
C2 C4 1.491(5) . ?
C4 C7 1.366(6) . ?
C5 C8 1.494(5) . ?
C6 C9 1.365(6) . ?
C7 H7 0.9300 . ?
C7 C9 1.404(5) . ?
C8 N7AA 1.357(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 N7AA 1.402(6) . ?
N7AA H 0.9300 . ?

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
O3 Co0A O2 94.34(11) . . ?
O3 Co0A O4 175.20(11) . 1_455 ?
O3 Co0A O6 90.26(14) . . ?
O3 Co0A O7 89.98(13) . 1_565 ?
O3 Co0A O8 89.06(12) . . ?
O4 Co0A O2 90.43(10) 1_455 . ?
O4 Co0A O7 89.55(13) 1_455 1_565 ?
O6 Co0A O2 92.17(11) . . ?
O6 Co0A O4 90.07(13) . 1_455 ?
O6 Co0A O7 178.19(11) . 1_565 ?
O6 Co0A O8 91.27(12) . . ?
O7 Co0A O2 89.60(10) 1_565 . ?
O8 Co0A O2 175.16(11) . . ?
O8 Co0A O4 86.15(11) . 1_455 ?
O8 Co0A O7 86.94(12) . 1_565 ?
N0AA Co1A C2AA 79.61(15) . . ?
O5 Co1A C2AA 91.35(14) . . ?
O5 Co1A N0AA 169.20(14) . . ?
O5 Co1A O10 96.17(13) . . ?
O10 Co1A C2AA 167.24(13) . . ?
O10 Co1A N0AA 91.72(14) . . ?
C6 S C4 91.53(19) . . ?
C3AA C2AA Co1A 114.8(3) . . ?
C4AA C2AA Co1A 126.4(3) . . ?
C4AA C2AA C3AA 118.7(4) . . ?
C0BA C1AA C3AA 124.4(4) . . ?
N0AA C1AA C3AA 114.6(4) . . ?
N0AA C1AA C0BA 121.0(5) . . ?
C2AA C3AA C1AA 115.1(4) . . ?
C2AA C3AA C7AA 120.7(5) . . ?
C7AA C3AA C1AA 124.2(4) . . ?
C1AA C0BA H0BA 120.3 . . ?
C2BA C0BA C1AA 119.4(5) . . ?
C2BA C0BA H0BA 120.3 . . ?
C0BA C2BA H2BA 120.2 . . ?
C6AA C2BA C0BA 119.6(5) . . ?
C6AA C2BA H2BA 120.2 . . ?
N0AA C9AA H9AA 118.8 . . ?
N0AA C9AA C6AA 122.5(5) . . ?
C6AA C9AA H9AA 118.8 . . ?
C3AA C7AA H7AA 120.2 . . ?
C3AA C7AA C0AA 119.7(5) . . ?
C0AA C7AA H7AA 120.2 . . ?
C7AA C0AA H0AA 120.5 . . ?
C5AA C0AA C7AA 118.9(5) . . ?
C5AA C0AA H0AA 120.5 . . ?
C2AA C4AA H4AA 118.7 . . ?
C2AA C4AA C5AA 122.5(5) . . ?
C5AA C4AA H4AA 118.7 . . ?
C0AA C5AA C4AA 119.5(6) . . ?
C0AA C5AA H5AA 120.3 . . ?
C4AA C5AA H5AA 120.3 . . ?
C1AA N0AA Co1A 115.7(3) . . ?
C9AA N0AA Co1A 125.5(3) . . ?
C9AA N0AA C1AA 118.7(4) . . ?
C2BA C6AA C9AA 118.7(6) . . ?
C2BA C6AA H6AA 120.6 . . ?
C9AA C6AA H6AA 120.6 . . ?
C3 O5 Co1A 134.3(3) . . ?
C8AA O10 Co1A 136.0(2) . . ?
C1 S7AA C8 91.28(19) . . ?
Co0A O2 H2A 109.9 . . ?
Co0A O2 H2B 107(5) . . ?
H2A O2 H2B 105.2 . . ?
C8AA O3 Co0A 134.8(3) . . ?
C2 O4 Co0A 127.2(2) . 1_655 ?
C3 O6 Co0A 136.6(3) . . ?
C5 O7 Co0A 126.9(2) . 1_545 ?
Co0A O8 H8A 111.8 . . ?
Co0A O8 H8B 112.1 . . ?
H8A O8 H8B 106.7 . . ?
O10 C8AA C6 115.3(3) . . ?
O3 C8AA O10 127.9(3) . . ?
O3 C8AA C6 116.7(4) . . ?
C3 C1 S7AA 120.6(3) . . ?
C10 C1 S7AA 111.5(3) . . ?
C10 C1 C3 127.9(4) . . ?
O4 C2 C4 116.3(3) . . ?
O9AA C2 O4 126.5(3) . . ?
O9AA C2 C4 117.2(3) . . ?
O5 C3 C1 115.4(3) . . ?
O6 C3 O5 127.6(4) . . ?
O6 C3 C1 116.9(4) . . ?
C2 C4 S 118.6(3) . . ?
C7 C4 S 111.6(3) . . ?
C7 C4 C2 129.8(3) . . ?
O7 C5 O0BA 126.9(3) . . ?
O7 C5 C8 116.8(3) . . ?
O0BA C5 C8 116.4(3) . . ?
C8AA C6 S 119.9(3) . . ?
C9 C6 S 111.7(3) . . ?
C9 C6 C8AA 128.4(3) . . ?
C4 C7 H7 123.8 . . ?
C4 C7 C9 112.5(4) . . ?
C9 C7 H7 123.8 . . ?
C5 C8 S7AA 119.2(3) . . ?
N7AA C8 S7AA 111.8(3) . . ?
N7AA C8 C5 129.0(4) . . ?
C6 C9 C7 112.7(4) . . ?
C6 C9 H9 123.7 . . ?
C7 C9 H9 123.7 . . ?
C1 C10 H10 123.6 . . ?
C1 C10 N7AA 112.8(4) . . ?
N7AA C10 H10 123.6 . . ?
C8 N7AA C10 112.6(4) . . ?
C8 N7AA H 123.7 . . ?
C10 N7AA H 123.7 . . ?

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
Co0A O3 C8AA O10 0.6(7) . . . . ?
Co0A O3 C8AA C6 178.9(3) . . . . ?
Co0A O4 C2 O9AA -6.3(7) 1_655 . . . ?
Co0A O4 C2 C4 174.2(3) 1_655 . . . ?
Co0A O6 C3 O5 0.4(7) . . . . ?
Co0A O6 C3 C1 -179.8(3) . . . . ?
Co0A O7 C5 O0BA 5.7(6) 1_545 . . . ?
Co0A O7 C5 C8 -174.8(3) 1_545 . . . ?
Co1A C2AA C3AA C1AA 3.4(5) . . . . ?
Co1A C2AA C3AA C7AA -176.2(4) . . . . ?
Co1A C2AA C4AA C5AA 176.1(5) . . . . ?
Co1A O5 C3 O6 5.7(7) . . . . ?
Co1A O5 C3 C1 -174.1(3) . . . . ?
Co1A O10 C8AA O3 -4.1(7) . . . . ?
Co1A O10 C8AA C6 177.6(3) . . . . ?
S C4 C7 C9 -0.7(6) . . . . ?
S C6 C9 C7 -0.5(6) . . . . ?
C2AA Co1A N0AA C1AA 3.3(3) . . . . ?
C2AA Co1A N0AA C9AA 179.7(5) . . . . ?
C2AA Co1A O5 C3 -127.4(4) . . . . ?
C2AA Co1A O10 C8AA 168.3(5) . . . . ?
C2AA C3AA C7AA C0AA -1.4(8) . . . . ?
C2AA C4AA C5AA C0AA 0.7(11) . . . . ?
C1AA C3AA C7AA C0AA 179.1(5) . . . . ?
C1AA C0BA C2BA C6AA 1.2(11) . . . . ?
C3AA C2AA C4AA C5AA -0.7(8) . . . . ?
C3AA C1AA C0BA C2BA 179.0(6) . . . . ?
C3AA C1AA N0AA Co1A -2.4(5) . . . . ?
C3AA C1AA N0AA C9AA -179.1(5) . . . . ?
C3AA C7AA C0AA C5AA 1.4(10) . . . . ?
C0BA C1AA C3AA C2AA 179.0(5) . . . . ?
C0BA C1AA C3AA C7AA -1.4(8) . . . . ?
C0BA C1AA N0AA Co1A 177.9(4) . . . . ?
C0BA C1AA N0AA C9AA 1.2(7) . . . . ?
C0BA C2BA C6AA C9AA -0.8(12) . . . . ?
C7AA C0AA C5AA C4AA -1.0(11) . . . . ?
C4AA C2AA C3AA C1AA -179.4(4) . . . . ?
C4AA C2AA C3AA C7AA 1.0(7) . . . . ?
N0AA Co1A C2AA C3AA -3.6(3) . . . . ?
N0AA Co1A C2AA C4AA 179.4(5) . . . . ?
N0AA Co1A O5 C3 -160.4(7) . . . . ?
N0AA Co1A O10 C8AA 121.5(4) . . . . ?
N0AA C1AA C3AA C2AA -0.7(6) . . . . ?
N0AA C1AA C3AA C7AA 178.9(5) . . . . ?
N0AA C1AA C0BA C2BA -1.4(9) . . . . ?
N0AA C9AA C6AA C2BA 0.7(12) . . . . ?
C6AA C9AA N0AA Co1A -177.2(5) . . . . ?
C6AA C9AA N0AA C1AA -0.9(9) . . . . ?
O5 Co1A C2AA C3AA -177.7(3) . . . . ?
O5 Co1A C2AA C4AA 5.4(4) . . . . ?
O5 Co1A N0AA C1AA 36.8(9) . . . . ?
O5 Co1A N0AA C9AA -146.8(7) . . . . ?
O5 Co1A O10 C8AA -65.9(4) . . . . ?
O10 Co1A C2AA C3AA -51.4(8) . . . . ?
O10 Co1A C2AA C4AA 131.6(6) . . . . ?
O10 Co1A N0AA C1AA 173.9(3) . . . . ?
O10 Co1A N0AA C9AA -9.7(5) . . . . ?
O10 Co1A O5 C3 62.9(4) . . . . ?
O10 C8AA C6 S 11.4(5) . . . . ?
O10 C8AA C6 C9 -169.2(5) . . . . ?
S7AA C1 C3 O5 -9.7(5) . . . . ?
S7AA C1 C3 O6 170.4(3) . . . . ?
S7AA C1 C10 N7AA 0.0(5) . . . . ?
S7AA C8 N7AA C10 0.7(5) . . . . ?
O2 Co0A O3 C8AA -24.1(4) . . . . ?
O2 Co0A O6 C3 23.4(4) . . . . ?
O3 Co0A O6 C3 -71.0(4) . . . . ?
O3 C8AA C6 S -167.1(3) . . . . ?
O3 C8AA C6 C9 12.3(7) . . . . ?
O4 Co0A O3 C8AA 162.0(14) 1_455 . . . ?
O4 Co0A O6 C3 113.8(4) 1_455 . . . ?
O4 C2 C4 S -178.0(3) . . . . ?
O4 C2 C4 C7 2.6(7) . . . . ?
O9AA C2 C4 S 2.5(6) . . . . ?
O9AA C2 C4 C7 -176.9(5) . . . . ?
O6 Co0A O3 C8AA 68.1(4) . . . . ?
O7 Co0A O3 C8AA -113.7(4) 1_565 . . . ?
O7 Co0A O6 C3 -169(4) 1_565 . . . ?
O7 C5 C8 S7AA 179.7(3) . . . . ?
O7 C5 C8 N7AA -0.5(7) . . . . ?
O8 Co0A O3 C8AA 159.4(4) . . . . ?
O8 Co0A O6 C3 -160.1(4) . . . . ?
O0BA C5 C8 S7AA -0.8(5) . . . . ?
O0BA C5 C8 N7AA 179.1(5) . . . . ?
C8AA C6 C9 C7 180.0(4) . . . . ?
C1 S7AA C8 C5 179.3(3) . . . . ?
C1 S7AA C8 N7AA -0.6(4) . . . . ?
C1 C10 N7AA C8 -0.5(6) . . . . ?
C2 C4 C7 C9 178.8(4) . . . . ?
C3 C1 C10 N7AA 179.7(4) . . . . ?
C4 S C6 C8AA 179.6(4) . . . . ?
C4 S C6 C9 0.1(4) . . . . ?
C4 C7 C9 C6 0.8(6) . . . . ?
C5 C8 N7AA C10 -179.2(4) . . . . ?
C6 S C4 C2 -179.2(3) . . . . ?
C6 S C4 C7 0.3(4) . . . . ?
C8 S7AA C1 C3 -179.4(3) . . . . ?
C8 S7AA C1 C10 0.3(4) . . . . ?
C10 C1 C3 O5 170.6(4) . . . . ?
C10 C1 C3 O6 -9.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.842 843 102 ' '
_platon_squeeze_details          ?

