# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_20171107b5-1
_database_code_depnum_ccdc_archive 'CCDC 1867629'
loop_
_audit_author_name
_audit_author_address
zhaojinyan
;zhengzhou university
China
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;
_audit_creation_date             2018-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 Co N3 O8 S'
_chemical_formula_sum            'C33 H29 Co N3 O8 S'
_chemical_formula_weight         686.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O C  Co'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1585(7)
_cell_length_b                   15.3205(6)
_cell_length_c                   15.4803(4)
_cell_angle_alpha                64.375(3)
_cell_angle_beta                 83.258(5)
_cell_angle_gamma                74.434(5)
_cell_volume                     1886.61(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7270
_cell_measurement_theta_min      3.3140
_shelx_estimated_absorpt_T_max   0.467
_shelx_estimated_absorpt_T_min   0.346
_exptl_absorpt_coefficient_mu    4.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18569
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.318
_diffrn_reflns_theta_min         3.166
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  89.00   0.50    0.54    --    0.00  57.00-180.00   78
  2  ω    -85.00 -44.00   0.50    0.54    --    0.00 -38.00 -60.00   82
  3  ω    -28.00  15.00   0.50    0.54    --    0.00  57.00-180.00   86
  4  ω    -30.00  29.00   0.50    0.54    --    0.00 -38.00 -60.00  118
  5  ω     -4.00  86.00   0.50    0.54    --    0.00  57.00 -90.00  180
  6  ω    103.00 187.00   0.50    1.80    --   97.60  45.00 -90.00  168
  7  ω     55.00 182.00   0.50    1.80    --   97.60  15.00-120.00  254
  8  ω     11.00 126.00   0.50    1.80    --   97.60 -30.00 120.00  230
  9  ω     75.00 101.00   0.50    1.80    --   97.60 -82.00 -60.00   52
 10  ω     90.00 116.00   0.50    1.80    --   97.60 -82.00-150.00   52
 11  ω    110.00 135.00   0.50    1.80    --   97.60 -82.00  60.00   50
 12  ω      9.00  35.00   0.50    1.80    --   97.60 -82.00 -90.00   52
 13  ω     12.00 106.00   0.50    1.80    --   97.60 -82.00  60.00  188
 14  ω      9.00 127.00   0.50    1.80    --   97.60 -61.00  60.00  236
 15  ω     32.00  58.00   0.50    1.80    --   97.60 -82.00 -60.00   52
 16  ω     38.00 135.00   0.50    1.80    --   97.60 -82.00 -90.00  194
 17  ω     63.00 134.00   0.50    1.80    --   97.60 -82.00-180.00  142
 18  ω     43.00 128.00   0.50    1.80    --   97.60 -30.00-120.00  170
 19  ω     57.00 100.00   0.50    1.80    --   97.60 -82.00   0.00   86
 20  ω     69.00 114.00   0.50    1.80    --   97.60 -41.00  18.00   90
 21  ω      9.00 122.00   0.50    1.80    --   97.60 -45.00 -90.00  226
 22  ω     89.00 115.00   0.50    1.80    --   97.60 -82.00  90.00   52
 23  ω     19.00 130.00   0.50    1.80    --   97.60 -82.00 120.00  222
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1655276000
_diffrn_orient_matrix_UB_12      0.0557461000
_diffrn_orient_matrix_UB_13      0.0055849000
_diffrn_orient_matrix_UB_21      -0.0520833000
_diffrn_orient_matrix_UB_22      -0.0511818000
_diffrn_orient_matrix_UB_23      -0.0532303000
_diffrn_orient_matrix_UB_31      -0.0194527000
_diffrn_orient_matrix_UB_32      -0.0865510000
_diffrn_orient_matrix_UB_33      0.0965283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5240
_reflns_number_total             7288
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.026
_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)+(0.1706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O004(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00I(H00I), C00L(H00L), C00M(H00M), C00O(H00O), C00Q(H00Q),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018)
2.c Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C01A(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Co01 Co 0.30993(8) 0.64068(4) 0.61439(4) 0.0501(2) Uani 1 1 d . . . . .
S002 S 0.18804(14) 0.95987(8) -0.16523(7) 0.0588(3) Uani 1 1 d . . . . .
O003 O 0.3732(4) 0.7704(2) 0.5858(2) 0.0580(7) Uani 1 1 d . . . . .
O004 O 0.5327(4) 0.5731(2) 0.5812(2) 0.0604(8) Uani 1 1 d . . . . .
H00A H 0.591962 0.542329 0.632142 0.091 Uiso 1 1 d GR . . . .
H00B H 0.579512 0.618660 0.541412 0.091 Uiso 1 1 d GR . . . .
O005 O 0.2343(4) 0.5153(2) 0.6303(3) 0.0671(9) Uani 1 1 d . . . . .
O006 O 0.1687(4) 1.0651(2) -0.2019(2) 0.0677(8) Uani 1 1 d . . . . .
O007 O 0.3648(4) 0.5803(2) 0.7589(2) 0.0647(8) Uani 1 1 d . . . . .
O008 O 0.0801(4) 0.9220(3) -0.1903(2) 0.0735(9) Uani 1 1 d . . . . .
O009 O 0.5832(4) 0.7531(2) 0.4995(3) 0.0750(10) Uani 1 1 d . . . . .
N00A N 1.0881(4) 0.7048(3) -0.3492(3) 0.0569(8) Uani 1 1 d . . . . .
O00B O 0.6088(5) 0.4986(3) 0.7646(3) 0.0843(11) Uani 1 1 d . . . . .
N00C N 0.2520(5) 0.7021(2) 0.4645(3) 0.0574(9) Uani 1 1 d . . . . .
C00D C 0.3715(5) 0.9672(3) 0.5416(3) 0.0564(10) Uani 1 1 d . . . . .
H00D H 0.285045 0.945331 0.569843 0.068 Uiso 1 1 calc R . . . .
C00E C 0.3689(6) 0.9083(3) -0.1989(3) 0.0569(10) Uani 1 1 d . . . . .
C00F C 0.4828(5) 0.8011(3) 0.5354(3) 0.0530(10) Uani 1 1 d . . . . .
C00G C 0.4948(5) 0.5157(3) 0.9043(3) 0.0533(10) Uani 1 1 d . . . . .
C00H C 0.4914(5) 0.9048(3) 0.5163(3) 0.0510(9) Uani 1 1 d . . . . .
C00I C 0.3808(6) 1.0619(3) 0.5249(3) 0.0573(10) Uani 1 1 d . . . . .
H00I H 0.299951 1.103459 0.541613 0.069 Uiso 1 1 calc R . . . .
C00J C 0.2078(5) 0.8298(3) 0.1594(3) 0.0564(10) Uani 1 1 d . . . . .
N00K N 0.2592(6) 0.3521(3) 0.6705(4) 0.0894(15) Uani 1 1 d . . . . .
C00L C 0.4767(6) 0.9636(3) -0.2319(4) 0.0674(12) Uani 1 1 d . . . . .
H00L H 0.455253 1.027261 -0.233676 0.081 Uiso 1 1 calc R . . . .
C00M C 0.2753(6) 0.6837(3) 0.3183(3) 0.0623(11) Uani 1 1 d . . . . .
H00M H 0.302341 0.640998 0.287829 0.075 Uiso 1 1 calc R . . . .
C00N C 0.2169(5) 0.7853(3) 0.2651(3) 0.0551(10) Uani 1 1 d . . . . .
C00O C 0.6314(6) 0.4481(3) 1.0514(3) 0.0610(11) Uani 1 1 d . . . . .
H00O H 0.720749 0.412557 1.086007 0.073 Uiso 1 1 calc R . . . .
C00P C 0.6519(5) 0.8275(3) -0.2576(3) 0.0576(10) Uani 1 1 d . . . . .
C00Q C 0.2931(6) 0.6462(3) 0.4153(3) 0.0610(11) Uani 1 1 d . . . . .
H00Q H 0.335943 0.578357 0.448532 0.073 Uiso 1 1 calc R . . . .
C00R C 0.4900(6) 0.5321(3) 0.8018(3) 0.0579(11) Uani 1 1 d . . . . .
C00S C 0.1955(5) 0.9092(3) -0.0388(3) 0.0554(10) Uani 1 1 d . . . . .
C00T C 0.8034(6) 0.7850(3) -0.2884(3) 0.0583(10) Uani 1 1 d . . . . .
C00U C 0.9314(6) 0.8127(4) -0.2821(4) 0.0717(14) Uani 1 1 d . . . . .
H00U H 0.923965 0.859738 -0.257939 0.086 Uiso 1 1 calc R . . . .
C00V C 0.6274(6) 0.4636(3) 0.9566(3) 0.0629(11) Uani 1 1 d . . . . .
H00V H 0.713839 0.439100 0.928020 0.076 Uiso 1 1 calc R . . . .
C00W C 0.3001(6) 0.4284(3) 0.6692(4) 0.0723(14) Uani 1 1 d . . . . .
H00W H 0.388860 0.414128 0.701612 0.087 Uiso 1 1 calc R . . . .
C00X C 0.1732(6) 0.8427(3) 0.3173(3) 0.0631(12) Uani 1 1 d . . . . .
H00X H 0.131478 0.910882 0.285797 0.076 Uiso 1 1 calc R . . . .
C00Y C 0.6165(6) 0.9242(3) -0.2622(4) 0.0693(13) Uani 1 1 d . . . . .
H00Y H 0.687746 0.962375 -0.285806 0.083 Uiso 1 1 calc R . . . .
C00Z C 0.1910(6) 0.7994(3) 0.4146(3) 0.0651(12) Uani 1 1 d . . . . .
H00Z H 0.159310 0.839548 0.447666 0.078 Uiso 1 1 calc R . . . .
C010 C 0.9638(6) 0.6792(4) -0.3553(4) 0.0721(14) Uani 1 1 d . . . . .
H010 H 0.973157 0.632710 -0.380376 0.087 Uiso 1 1 calc R . . . .
C011 C 0.2256(7) 0.9237(4) 0.1046(3) 0.0718(14) Uani 1 1 d . . . . .
H011 H 0.241302 0.961470 0.134671 0.086 Uiso 1 1 calc R . . . .
C012 C 0.4029(6) 0.8128(3) -0.1960(4) 0.0697(13) Uani 1 1 d . . . . .
H012 H 0.330712 0.775360 -0.174477 0.084 Uiso 1 1 calc R . . . .
C013 C 0.2211(7) 0.9650(3) 0.0047(3) 0.0724(14) Uani 1 1 d . . . . .
H013 H 0.235023 1.028856 -0.031560 0.087 Uiso 1 1 calc R . . . .
C014 C 0.8246(6) 0.7160(4) -0.3277(4) 0.0740(14) Uani 1 1 d . . . . .
H014 H 0.742182 0.695059 -0.334850 0.089 Uiso 1 1 calc R . . . .
C015 C 1.0695(6) 0.7720(4) -0.3108(4) 0.0694(13) Uani 1 1 d . . . . .
H015 H 1.154059 0.791071 -0.303908 0.083 Uiso 1 1 calc R . . . .
C016 C 0.1810(8) 0.7748(4) 0.1126(3) 0.0779(15) Uani 1 1 d . . . . .
H016 H 0.167930 0.710673 0.148578 0.093 Uiso 1 1 calc R . . . .
C017 C 0.5434(6) 0.7738(3) -0.2251(4) 0.0653(12) Uani 1 1 d . . . . .
H017 H 0.565043 0.709940 -0.222694 0.078 Uiso 1 1 calc R . . . .
C018 C 0.1739(8) 0.8147(4) 0.0148(4) 0.0831(17) Uani 1 1 d . . . . .
H018 H 0.154544 0.778135 -0.015416 0.100 Uiso 1 1 calc R . . . .
C019 C 0.1333(12) 0.3701(7) 0.6144(9) 0.155(4) Uani 1 1 d . . . . .
H01A H 0.117818 0.435907 0.563323 0.232 Uiso 1 1 calc GR . . . .
H01B H 0.044301 0.364774 0.653904 0.232 Uiso 1 1 calc GR . . . .
H01C H 0.152876 0.321757 0.587947 0.232 Uiso 1 1 calc GR . . . .
C01A C 0.3472(12) 0.2508(4) 0.7178(7) 0.134(3) Uani 1 1 d . . . . .
H01D H 0.437697 0.250425 0.743733 0.201 Uiso 1 1 calc GR . . . .
H01E H 0.373999 0.221732 0.672497 0.201 Uiso 1 1 calc GR . . . .
H01F H 0.288474 0.212711 0.768722 0.201 Uiso 1 1 calc GR . . . .


_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
Co01 O003 2.068(3) . ?
Co01 O004 2.140(3) . ?
Co01 O005 2.120(3) . ?
Co01 O007 2.083(3) . ?
Co01 N00A 2.133(4) 1_456 ?
Co01 N00C 2.164(4) . ?
S002 O006 1.425(3) . ?
S002 O008 1.434(3) . ?
S002 C00E 1.758(5) . ?
S002 C00S 1.769(4) . ?
O003 C00F 1.261(5) . ?
O004 H00A 0.8830 . ?
O004 H00B 0.8819 . ?
O005 C00W 1.209(6) . ?
O007 C00R 1.265(6) . ?
O009 C00F 1.250(5) . ?
N00A Co01 2.133(4) 1_654 ?
N00A C010 1.325(6) . ?
N00A C015 1.360(6) . ?
O00B C00R 1.261(6) . ?
N00C C00Q 1.335(5) . ?
N00C C00Z 1.337(5) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.392(6) . ?
C00D C00I 1.383(6) . ?
C00E C00L 1.382(7) . ?
C00E C012 1.393(6) . ?
C00F C00H 1.508(5) . ?
C00G C00O 1.383(7) 2_667 ?
C00G C00R 1.499(6) . ?
C00G C00V 1.386(6) . ?
C00H C00I 1.379(6) 2_676 ?
C00I C00H 1.379(6) 2_676 ?
C00I H00I 0.9300 . ?
C00J C00N 1.479(6) . ?
C00J C011 1.361(7) . ?
C00J C016 1.404(6) . ?
N00K C00W 1.311(6) . ?
N00K C019 1.421(11) . ?
N00K C01A 1.442(8) . ?
C00L H00L 0.9300 . ?
C00L C00Y 1.383(7) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.391(6) . ?
C00M C00Q 1.367(6) . ?
C00N C00X 1.391(6) . ?
C00O C00G 1.383(7) 2_667 ?
C00O H00O 0.9300 . ?
C00O C00V 1.385(6) . ?
C00P C00T 1.485(7) . ?
C00P C00Y 1.401(6) . ?
C00P C017 1.371(6) . ?
C00Q H00Q 0.9300 . ?
C00S C013 1.371(6) . ?
C00S C018 1.378(7) . ?
C00T C00U 1.376(7) . ?
C00T C014 1.395(6) . ?
C00U H00U 0.9300 . ?
C00U C015 1.367(7) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Z 1.369(6) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C014 1.349(8) . ?
C011 H011 0.9300 . ?
C011 C013 1.396(7) . ?
C012 H012 0.9300 . ?
C012 C017 1.378(7) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C018 1.368(7) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H01A 0.9600 . ?
C019 H01B 0.9600 . ?
C019 H01C 0.9600 . ?
C01A H01D 0.9600 . ?
C01A H01E 0.9600 . ?
C01A H01F 0.9600 . ?

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
O003 Co01 O004 91.38(12) . . ?
O003 Co01 O005 174.30(12) . . ?
O003 Co01 O007 92.50(13) . . ?
O003 Co01 N00A 89.52(13) . 1_456 ?
O003 Co01 N00C 88.08(13) . . ?
O004 Co01 N00C 88.73(13) . . ?
O005 Co01 O004 89.90(12) . . ?
O005 Co01 N00A 89.31(14) . 1_456 ?
O005 Co01 N00C 86.39(13) . . ?
O007 Co01 O004 91.31(13) . . ?
O007 Co01 O005 93.02(13) . . ?
O007 Co01 N00A 87.51(14) . 1_456 ?
O007 Co01 N00C 179.41(13) . . ?
N00A Co01 O004 178.55(13) 1_456 . ?
N00A Co01 N00C 92.45(14) 1_456 . ?
O006 S002 O008 119.1(2) . . ?
O006 S002 C00E 108.3(2) . . ?
O006 S002 C00S 108.5(2) . . ?
O008 S002 C00E 107.9(2) . . ?
O008 S002 C00S 107.7(2) . . ?
C00E S002 C00S 104.3(2) . . ?
C00F O003 Co01 128.0(3) . . ?
Co01 O004 H00A 111.4 . . ?
Co01 O004 H00B 111.1 . . ?
H00A O004 H00B 102.7 . . ?
C00W O005 Co01 127.2(3) . . ?
C00R O007 Co01 130.8(3) . . ?
C010 N00A Co01 124.4(3) . 1_654 ?
C010 N00A C015 115.7(4) . . ?
C015 N00A Co01 119.7(3) . 1_654 ?
C00Q N00C Co01 120.7(3) . . ?
C00Q N00C C00Z 117.0(4) . . ?
C00Z N00C Co01 121.8(3) . . ?
C00H C00D H00D 120.0 . . ?
C00I C00D H00D 120.0 . . ?
C00I C00D C00H 120.0(4) . . ?
C00L C00E S002 120.2(3) . . ?
C00L C00E C012 119.4(5) . . ?
C012 C00E S002 120.3(4) . . ?
O003 C00F C00H 116.8(4) . . ?
O009 C00F O003 125.5(3) . . ?
O009 C00F C00H 117.7(4) . . ?
C00O C00G C00R 121.3(4) 2_667 . ?
C00O C00G C00V 118.6(4) 2_667 . ?
C00V C00G C00R 120.1(4) . . ?
C00D C00H C00F 120.3(4) . . ?
C00I C00H C00D 119.3(4) 2_676 . ?
C00I C00H C00F 120.4(4) 2_676 . ?
C00D C00I H00I 119.7 . . ?
C00H C00I C00D 120.7(4) 2_676 . ?
C00H C00I H00I 119.7 2_676 . ?
C011 C00J C00N 121.8(4) . . ?
C011 C00J C016 118.1(4) . . ?
C016 C00J C00N 120.1(4) . . ?
C00W N00K C019 119.0(6) . . ?
C00W N00K C01A 122.5(6) . . ?
C019 N00K C01A 118.1(6) . . ?
C00E C00L H00L 120.0 . . ?
C00E C00L C00Y 119.9(4) . . ?
C00Y C00L H00L 120.0 . . ?
C00N C00M H00M 119.8 . . ?
C00Q C00M H00M 119.8 . . ?
C00Q C00M C00N 120.4(4) . . ?
C00M C00N C00J 122.0(4) . . ?
C00X C00N C00J 122.2(4) . . ?
C00X C00N C00M 115.8(4) . . ?
C00G C00O H00O 119.3 2_667 . ?
C00G C00O C00V 121.4(4) 2_667 . ?
C00V C00O H00O 119.3 . . ?
C00Y C00P C00T 120.4(4) . . ?
C017 C00P C00T 121.0(4) . . ?
C017 C00P C00Y 118.6(5) . . ?
N00C C00Q C00M 123.2(4) . . ?
N00C C00Q H00Q 118.4 . . ?
C00M C00Q H00Q 118.4 . . ?
O007 C00R C00G 116.4(4) . . ?
O00B C00R O007 125.0(4) . . ?
O00B C00R C00G 118.7(4) . . ?
C013 C00S S002 119.5(3) . . ?
C013 C00S C018 120.8(4) . . ?
C018 C00S S002 119.7(3) . . ?
C00U C00T C00P 122.3(4) . . ?
C00U C00T C014 115.6(5) . . ?
C014 C00T C00P 122.1(4) . . ?
C00T C00U H00U 119.5 . . ?
C015 C00U C00T 121.0(4) . . ?
C015 C00U H00U 119.5 . . ?
C00G C00V H00V 120.0 . . ?
C00O C00V C00G 120.0(5) . . ?
C00O C00V H00V 120.0 . . ?
O005 C00W N00K 126.6(6) . . ?
O005 C00W H00W 116.7 . . ?
N00K C00W H00W 116.7 . . ?
C00N C00X H00X 119.8 . . ?
C00Z C00X C00N 120.5(4) . . ?
C00Z C00X H00X 119.8 . . ?
C00L C00Y C00P 120.7(4) . . ?
C00L C00Y H00Y 119.6 . . ?
C00P C00Y H00Y 119.6 . . ?
N00C C00Z C00X 123.0(4) . . ?
N00C C00Z H00Z 118.5 . . ?
C00X C00Z H00Z 118.5 . . ?
N00A C010 H010 117.7 . . ?
N00A C010 C014 124.5(4) . . ?
C014 C010 H010 117.7 . . ?
C00J C011 H011 119.0 . . ?
C00J C011 C013 121.9(4) . . ?
C013 C011 H011 119.0 . . ?
C00E C012 H012 119.9 . . ?
C017 C012 C00E 120.1(4) . . ?
C017 C012 H012 119.9 . . ?
C00S C013 C011 118.5(4) . . ?
C00S C013 H013 120.7 . . ?
C011 C013 H013 120.7 . . ?
C00T C014 H014 119.8 . . ?
C010 C014 C00T 120.5(5) . . ?
C010 C014 H014 119.8 . . ?
N00A C015 C00U 122.7(4) . . ?
N00A C015 H015 118.7 . . ?
C00U C015 H015 118.7 . . ?
C00J C016 H016 119.7 . . ?
C018 C016 C00J 120.7(5) . . ?
C018 C016 H016 119.7 . . ?
C00P C017 C012 121.2(4) . . ?
C00P C017 H017 119.4 . . ?
C012 C017 H017 119.4 . . ?
C00S C018 H018 120.1 . . ?
C016 C018 C00S 119.9(5) . . ?
C016 C018 H018 120.1 . . ?
N00K C019 H01A 109.5 . . ?
N00K C019 H01B 109.5 . . ?
N00K C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
N00K C01A H01D 109.5 . . ?
N00K C01A H01E 109.5 . . ?
N00K C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?

_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 0.000 0.000 0.500 40.0 0.0 ?
2 0.103 -0.603 0.000 396.5 91.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.547
_oxdiff_exptl_absorpt_empirical_full_min 0.415
