# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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_Co
_database_code_depnum_ccdc_archive 'CCDC 1916693'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Co N2 O10 S2'
_chemical_formula_weight         671.54

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.1441(7)
_cell_length_b                   12.2778(4)
_cell_length_c                   11.4937(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.9930(10)
_cell_angle_gamma                90
_cell_volume                     2838.80(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9134
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.33

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   0.6971
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.814
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35781
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.596
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2601
_reflns_number_gt                2389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+3.5242P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2601
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.10307(2) 0.51935(4) 0.65205(4) 0.04075(14) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.38753(3) 0.2500 0.03033(11) Uani 1 2 d S T P . .
O1 O 0.40590(6) 0.38191(10) 0.31759(12) 0.0367(3) Uani 1 1 d . . . . .
O1W O 0.52724(7) 0.51393(11) 0.37047(13) 0.0440(3) Uani 1 1 d . . . . .
H1WA H 0.4930 0.5403 0.4001 0.066 Uiso 1 1 d R U . . .
H1WB H 0.5488 0.5631 0.3366 0.066 Uiso 1 1 d R U . . .
O2 O 0.39067(6) 0.55203(10) 0.37773(12) 0.0365(3) Uani 1 1 d . . . . .
O3 O 0.18853(6) 0.19701(12) 0.21815(12) 0.0427(3) Uani 1 1 d . . . . .
H3 H 0.1632 0.1525 0.1864 0.064 Uiso 1 1 calc R U . . .
O4 O 0.11100(7) 0.20062(13) 0.34939(13) 0.0499(4) Uani 1 1 d . . . . .
N1 N 0.03357(7) 0.76718(13) 0.37671(14) 0.0361(4) Uani 1 1 d . . . . .
C1 C 0.37237(8) 0.45547(14) 0.36269(15) 0.0274(4) Uani 1 1 d . . . . .
C2 C 0.30499(8) 0.42244(14) 0.40200(15) 0.0270(4) Uani 1 1 d . . . . .
C3 C 0.26904(8) 0.33991(14) 0.34531(15) 0.0268(4) Uani 1 1 d . . . . .
H3A H 0.2873 0.3021 0.2846 0.032 Uiso 1 1 calc R U . . .
C4 C 0.20570(8) 0.31371(14) 0.37934(15) 0.0276(4) Uani 1 1 d . . . . .
C5 C 0.16359(8) 0.23120(14) 0.31521(16) 0.0310(4) Uani 1 1 d . . . . .
C6 C 0.17994(8) 0.36678(15) 0.47394(15) 0.0305(4) Uani 1 1 d . . . . .
H6 H 0.1381 0.3477 0.4979 0.037 Uiso 1 1 calc R U . . .
C7 C 0.21587(8) 0.44760(15) 0.53270(15) 0.0304(4) Uani 1 1 d . . . . .
C8 C 0.27788(8) 0.47666(14) 0.49446(16) 0.0309(4) Uani 1 1 d . . . . .
H8 H 0.3015 0.5331 0.5313 0.037 Uiso 1 1 calc R U . . .
C9 C 0.19149(9) 0.50456(18) 0.63930(17) 0.0398(4) Uani 1 1 d . . . . .
H9A H 0.2110 0.5768 0.6424 0.048 Uiso 1 1 calc R U . . .
H9B H 0.2090 0.4654 0.7074 0.048 Uiso 1 1 calc R U . . .
C10 C 0.08002(9) 0.61534(15) 0.54439(17) 0.0347(4) Uani 1 1 d . . . . .
C11 C 0.11766(13) 0.6465(2) 0.4543(2) 0.0694(8) Uani 1 1 d . . . . .
H11 H 0.1601 0.6178 0.4479 0.083 Uiso 1 1 calc R U . . .
C12 C 0.09266(12) 0.7200(2) 0.3734(2) 0.0691(8) Uani 1 1 d . . . . .
H12 H 0.1190 0.7380 0.3120 0.083 Uiso 1 1 calc R U . . .
C13 C -0.00172(10) 0.73909(19) 0.4668(2) 0.0490(5) Uani 1 1 d . . . . .
H13 H -0.0430 0.7717 0.4735 0.059 Uiso 1 1 calc R U . . .
C14 C 0.01908(10) 0.6650(2) 0.5505(2) 0.0507(6) Uani 1 1 d . . . . .
H14 H -0.0080 0.6484 0.6112 0.061 Uiso 1 1 calc R U . . .


_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
S1 C10 1.7538(19) . ?
S1 C9 1.8040(19) . ?
Co1 O1 2.0869(12) 2_655 ?
Co1 O1 2.0869(12) . ?
Co1 O1W 2.1325(14) . ?
Co1 O1W 2.1325(14) 2_655 ?
Co1 N1 2.1584(16) 4_545 ?
Co1 N1 2.1584(16) 3_545 ?
O1 C1 1.256(2) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2 C1 1.251(2) . ?
O3 C5 1.316(2) . ?
O3 H3 0.8200 . ?
O4 C5 1.209(2) . ?
N1 C12 1.326(3) . ?
N1 C13 1.332(2) . ?
N1 Co1 2.1584(16) 3_455 ?
C1 C2 1.508(2) . ?
C2 C3 1.388(2) . ?
C2 C8 1.390(2) . ?
C3 C4 1.392(2) . ?
C3 H3A 0.9300 . ?
C4 C6 1.391(2) . ?
C4 C5 1.491(2) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(2) . ?
C7 C9 1.515(2) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.370(3) . ?
C10 C14 1.376(3) . ?
C11 C12 1.373(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.373(3) . ?
C13 H13 0.9300 . ?
C14 H14 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
C10 S1 C9 103.68(9) . . ?
O1 Co1 O1 176.21(7) 2_655 . ?
O1 Co1 O1W 93.31(5) 2_655 . ?
O1 Co1 O1W 89.44(5) . . ?
O1 Co1 O1W 89.44(5) 2_655 2_655 ?
O1 Co1 O1W 93.31(5) . 2_655 ?
O1W Co1 O1W 86.61(8) . 2_655 ?
O1 Co1 N1 89.13(5) 2_655 4_545 ?
O1 Co1 N1 88.27(5) . 4_545 ?
O1W Co1 N1 175.75(6) . 4_545 ?
O1W Co1 N1 89.95(6) 2_655 4_545 ?
O1 Co1 N1 88.27(5) 2_655 3_545 ?
O1 Co1 N1 89.13(5) . 3_545 ?
O1W Co1 N1 89.95(6) . 3_545 ?
O1W Co1 N1 175.76(6) 2_655 3_545 ?
N1 Co1 N1 93.59(9) 4_545 3_545 ?
C1 O1 Co1 130.42(11) . . ?
Co1 O1W H1WA 110.6 . . ?
Co1 O1W H1WB 109.9 . . ?
H1WA O1W H1WB 110.9 . . ?
C5 O3 H3 109.5 . . ?
C12 N1 C13 115.21(18) . . ?
C12 N1 Co1 121.96(13) . 3_455 ?
C13 N1 Co1 122.75(13) . 3_455 ?
O2 C1 O1 125.30(16) . . ?
O2 C1 C2 118.47(15) . . ?
O1 C1 C2 116.24(15) . . ?
C3 C2 C8 119.51(15) . . ?
C3 C2 C1 120.74(15) . . ?
C8 C2 C1 119.74(16) . . ?
C2 C3 C4 120.02(16) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C6 C4 C3 119.76(16) . . ?
C6 C4 C5 118.61(15) . . ?
C3 C4 C5 121.62(16) . . ?
O4 C5 O3 123.80(17) . . ?
O4 C5 C4 122.40(17) . . ?
O3 C5 C4 113.79(14) . . ?
C7 C6 C4 120.70(16) . . ?
C7 C6 H6 119.6 . . ?
C4 C6 H6 119.6 . . ?
C6 C7 C8 119.01(16) . . ?
C6 C7 C9 122.86(16) . . ?
C8 C7 C9 118.11(16) . . ?
C2 C8 C7 120.90(16) . . ?
C2 C8 H8 119.5 . . ?
C7 C8 H8 119.6 . . ?
C7 C9 S1 118.39(14) . . ?
C7 C9 H9A 107.7 . . ?
S1 C9 H9A 107.7 . . ?
C7 C9 H9B 107.7 . . ?
S1 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C11 C10 C14 116.46(19) . . ?
C11 C10 S1 125.76(16) . . ?
C14 C10 S1 117.78(15) . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N1 C12 C11 124.4(2) . . ?
N1 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N1 C13 C14 124.09(19) . . ?
N1 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C10 119.89(19) . . ?
C13 C14 H14 120.1 . . ?
C10 C14 H14 120.1 . . ?

_refine_diff_density_max         0.239
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_CoFe
_database_code_depnum_ccdc_archive 'CCDC 1916694'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Co0.79 Fe0.21 N2 O10 S2'
_chemical_formula_weight         670.89

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'
Fe Fe -1.1336 3.1974 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.1868(4)
_cell_length_b                   12.2668(3)
_cell_length_c                   11.4817(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.862(2)
_cell_angle_gamma                90
_cell_volume                     2839.64(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1353
_cell_measurement_theta_min      4.38
_cell_measurement_theta_max      72.2

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             1379
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.556
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5079
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.219
_diffrn_reflns_theta_max         67.994
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             2543
_reflns_number_gt                2431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+1.9229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2543
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.10312(3) 0.51920(5) 0.65320(4) 0.03561(16) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.38765(3) 0.2500 0.02550(14) Uani 0.79 2 d S T P . .
Fe1 Fe 0.5000 0.38765(3) 0.2500 0.02550(14) Uani 0.21 2 d S T P . .
O1 O 0.40586(7) 0.38200(11) 0.31779(14) 0.0326(3) Uani 1 1 d . . . . .
O1W O 0.52702(7) 0.51461(13) 0.37100(14) 0.0395(4) Uani 1 1 d . . . . .
H1WA H 0.4927 0.5447 0.3964 0.059 Uiso 1 1 d R U . . .
H1WB H 0.5513 0.5610 0.3385 0.059 Uiso 1 1 d R U . . .
O2 O 0.39056(7) 0.55250(11) 0.37814(14) 0.0321(3) Uani 1 1 d . . . . .
O3 O 0.18869(7) 0.19708(13) 0.21806(13) 0.0377(4) Uani 1 1 d . . . . .
H3 H 0.1638 0.1517 0.1867 0.056 Uiso 1 1 calc R U . . .
O4 O 0.11115(8) 0.20071(15) 0.34964(15) 0.0452(4) Uani 1 1 d . . . . .
N1 N 0.03367(8) 0.76700(14) 0.37731(15) 0.0314(4) Uani 1 1 d . . . . .
C1 C 0.37243(9) 0.45533(15) 0.36300(16) 0.0236(4) Uani 1 1 d . . . . .
C2 C 0.30503(9) 0.42280(15) 0.40270(16) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.26899(9) 0.33976(15) 0.34554(16) 0.0232(4) Uani 1 1 d . . . . .
H3A H 0.2873 0.3018 0.2848 0.028 Uiso 1 1 calc R U . . .
C4 C 0.20568(9) 0.31401(15) 0.37969(16) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.16340(9) 0.23131(15) 0.31497(17) 0.0270(4) Uani 1 1 d . . . . .
C6 C 0.17984(9) 0.36685(16) 0.47456(17) 0.0266(4) Uani 1 1 d . . . . .
H6 H 0.1380 0.3479 0.4985 0.032 Uiso 1 1 calc R U . . .
C7 C 0.21597(9) 0.44764(16) 0.53376(16) 0.0259(4) Uani 1 1 d . . . . .
C8 C 0.27795(9) 0.47673(16) 0.49529(17) 0.0269(4) Uani 1 1 d . . . . .
H8 H 0.3015 0.5331 0.5323 0.032 Uiso 1 1 calc R U . . .
C9 C 0.19166(10) 0.50481(19) 0.64038(18) 0.0348(5) Uani 1 1 d . . . . .
H9A H 0.2110 0.5772 0.6432 0.042 Uiso 1 1 calc R U . . .
H9B H 0.2092 0.4658 0.7086 0.042 Uiso 1 1 calc R U . . .
C10 C 0.08004(11) 0.61522(16) 0.54530(18) 0.0304(4) Uani 1 1 d . . . . .
C11 C 0.11842(14) 0.6469(3) 0.4555(3) 0.0626(9) Uani 1 1 d . . . . .
H11 H 0.1609 0.6189 0.4497 0.075 Uiso 1 1 calc R U . . .
C12 C 0.09318(14) 0.7206(3) 0.3742(3) 0.0623(9) Uani 1 1 d . . . . .
H12 H 0.1195 0.7392 0.3130 0.075 Uiso 1 1 calc R U . . .
C13 C -0.00199(11) 0.7380(2) 0.4668(2) 0.0439(6) Uani 1 1 d . . . . .
H13 H -0.0435 0.7699 0.4728 0.053 Uiso 1 1 calc R U . . .
C14 C 0.01862(12) 0.6640(2) 0.5508(2) 0.0462(6) Uani 1 1 d . . . . .
H14 H -0.0087 0.6468 0.6110 0.055 Uiso 1 1 calc R U . . .


_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
S1 C10 1.755(2) . ?
S1 C9 1.809(2) . ?
Co1 O1 2.0904(14) 2_655 ?
Co1 O1 2.0904(14) . ?
Co1 O1W 2.1394(15) . ?
Co1 O1W 2.1395(15) 2_655 ?
Co1 N1 2.1656(17) 4_545 ?
Co1 N1 2.1656(17) 3_545 ?
O1 C1 1.253(2) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2 C1 1.256(2) . ?
O3 C5 1.316(2) . ?
O3 H3 0.8200 . ?
O4 C5 1.206(2) . ?
N1 C12 1.331(3) . ?
N1 C13 1.332(3) . ?
N1 Fe1 2.1657(17) 3_455 ?
N1 Co1 2.1657(17) 3_455 ?
C1 C2 1.510(3) . ?
C2 C8 1.387(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.392(3) . ?
C3 H3A 0.9300 . ?
C4 C6 1.391(3) . ?
C4 C5 1.499(3) . ?
C6 C7 1.388(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(3) . ?
C7 C9 1.514(3) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.377(3) . ?
C10 C14 1.381(3) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.374(3) . ?
C13 H13 0.9300 . ?
C14 H14 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
C10 S1 C9 103.68(10) . . ?
O1 Co1 O1 176.20(8) 2_655 . ?
O1 Co1 O1W 93.38(6) 2_655 . ?
O1 Co1 O1W 89.39(6) . . ?
O1 Co1 O1W 89.39(6) 2_655 2_655 ?
O1 Co1 O1W 93.37(6) . 2_655 ?
O1W Co1 O1W 86.58(9) . 2_655 ?
O1 Co1 N1 89.23(6) 2_655 4_545 ?
O1 Co1 N1 88.17(6) . 4_545 ?
O1W Co1 N1 175.58(6) . 4_545 ?
O1W Co1 N1 89.88(7) 2_655 4_545 ?
O1 Co1 N1 88.17(6) 2_655 3_545 ?
O1 Co1 N1 89.23(6) . 3_545 ?
O1W Co1 N1 89.88(7) . 3_545 ?
O1W Co1 N1 175.58(6) 2_655 3_545 ?
N1 Co1 N1 93.78(9) 4_545 3_545 ?
C1 O1 Co1 130.48(12) . . ?
Co1 O1W H1WA 110.7 . . ?
Co1 O1W H1WB 109.7 . . ?
H1WA O1W H1WB 111.0 . . ?
C5 O3 H3 109.5 . . ?
C12 N1 C13 115.48(19) . . ?
C12 N1 Fe1 121.79(15) . 3_455 ?
C13 N1 Fe1 122.65(14) . 3_455 ?
C12 N1 Co1 121.79(15) . 3_455 ?
C13 N1 Co1 122.65(14) . 3_455 ?
Fe1 N1 Co1 0.0 3_455 3_455 ?
O1 C1 O2 125.40(17) . . ?
O1 C1 C2 116.59(16) . . ?
O2 C1 C2 118.01(17) . . ?
C8 C2 C3 119.48(17) . . ?
C8 C2 C1 120.05(17) . . ?
C3 C2 C1 120.47(17) . . ?
C4 C3 C2 119.83(17) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C6 C4 C3 120.02(17) . . ?
C6 C4 C5 118.50(16) . . ?
C3 C4 C5 121.47(17) . . ?
O4 C5 O3 124.23(18) . . ?
O4 C5 C4 122.20(19) . . ?
O3 C5 C4 113.57(16) . . ?
C7 C6 C4 120.51(17) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C6 C7 C8 119.05(17) . . ?
C6 C7 C9 122.90(18) . . ?
C8 C7 C9 118.03(18) . . ?
C2 C8 C7 120.99(18) . . ?
C2 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C9 S1 118.19(15) . . ?
C7 C9 H9A 107.8 . . ?
S1 C9 H9A 107.8 . . ?
C7 C9 H9B 107.8 . . ?
S1 C9 H9B 107.8 . . ?
H9A C9 H9B 107.1 . . ?
C11 C10 C14 116.9(2) . . ?
C11 C10 S1 125.38(18) . . ?
C14 C10 S1 117.77(17) . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N1 C12 C11 124.4(2) . . ?
N1 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N1 C13 C14 124.1(2) . . ?
N1 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C10 119.7(2) . . ?
C13 C14 H14 120.1 . . ?
C10 C14 H14 120.1 . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_CoNi
_database_code_depnum_ccdc_archive 'CCDC 1916695'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Co0.29 N2 Ni0.71 O10 S2'
_chemical_formula_weight         671.38

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.1616(4)
_cell_length_b                   12.1398(4)
_cell_length_c                   11.4274(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.7920(10)
_cell_angle_gamma                90
_cell_volume                     2793.62(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13095
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.42

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             1383
_exptl_transmission_factor_min   0.6025
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.884
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19751
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.617
_diffrn_reflns_theta_max         25.451
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2569
_reflns_number_gt                2403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+4.9409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2569
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1 S 0.89718(2) 1.01928(4) -0.15583(4) 0.02313(12) Uani 1 1 d . . . . .
N1 N 0.96691(7) 1.26753(12) 0.12331(13) 0.0208(3) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.88829(3) 0.2500 0.01824(10) Uani 0.29 2 d S T P . .
Ni1 Ni 0.5000 0.88829(3) 0.2500 0.01824(10) Uani 0.71 2 d S T P . .
O1 O 0.59388(5) 0.88257(10) 0.18202(11) 0.0204(3) Uani 1 1 d . . . . .
O1W O 0.47333(6) 1.01486(10) 0.12891(11) 0.0233(3) Uani 1 1 d . . . . .
H1WB H 0.4522 1.0650 0.1633 0.035 Uiso 1 1 d R U . . .
H1WA H 0.5088 1.0465 0.1099 0.035 Uiso 1 1 d R U . . .
O2 O 0.60869(6) 1.05469(9) 0.11945(11) 0.0201(3) Uani 1 1 d . . . . .
O3 O 0.81138(6) 0.69856(10) 0.28390(11) 0.0243(3) Uani 1 1 d . . . . .
H3A H 0.8373 0.6555 0.3174 0.036 Uiso 1 1 calc R U . . .
O4 O 0.88886(6) 0.70027(11) 0.15023(12) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.62707(8) 0.95665(14) 0.13534(14) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.69460(8) 0.92358(13) 0.09588(14) 0.0153(3) Uani 1 1 d . . . . .
C3 C 0.73043(8) 0.84020(13) 0.15355(14) 0.0156(3) Uani 1 1 d . . . . .
H3 H 0.7120 0.8019 0.2146 0.019 Uiso 1 1 calc R U . . .
C4 C 0.79395(8) 0.81425(13) 0.11956(15) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.83628(8) 0.73169(14) 0.18525(15) 0.0178(3) Uani 1 1 d . . . . .
C6 C 0.81991(8) 0.86721(14) 0.02390(15) 0.0175(3) Uani 1 1 d . . . . .
H6 H 0.8618 0.8479 0.0000 0.021 Uiso 1 1 calc R U . . .
C7 C 0.78390(8) 0.94842(14) -0.03593(15) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.72170(8) 0.97783(14) 0.00249(15) 0.0179(3) Uani 1 1 d . . . . .
H8 H 0.6981 1.0346 -0.0350 0.022 Uiso 1 1 calc R U . . .
C9 C 0.80866(8) 1.00614(16) -0.14275(16) 0.0230(4) Uani 1 1 d . . . . .
H9A H 0.7898 1.0796 -0.1452 0.028 Uiso 1 1 calc R U . . .
H9B H 0.7908 0.9673 -0.2115 0.028 Uiso 1 1 calc R U . . .
C10 C 0.92039(9) 1.11571(14) -0.04678(16) 0.0205(4) Uani 1 1 d . . . . .
C11 C 0.88179(10) 1.14767(19) 0.0437(2) 0.0412(6) Uani 1 1 d . . . . .
H11 H 0.8391 1.1196 0.0491 0.049 Uiso 1 1 calc R U . . .
C12 C 0.90700(10) 1.22150(19) 0.1259(2) 0.0413(6) Uani 1 1 d . . . . .
H12 H 0.8805 1.2404 0.1872 0.050 Uiso 1 1 calc R U . . .
C13 C 1.00309(9) 1.23824(17) 0.03341(17) 0.0289(4) Uani 1 1 d . . . . .
H13 H 1.0447 1.2702 0.0278 0.035 Uiso 1 1 calc R U . . .
C14 C 0.98242(9) 1.16368(17) -0.05125(18) 0.0303(4) Uani 1 1 d . . . . .
H14 H 1.0100 1.1456 -0.1112 0.036 Uiso 1 1 calc R U . . .


_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
S1 C10 1.7566(18) . ?
S1 C9 1.8053(17) . ?
N1 C12 1.333(2) . ?
N1 C13 1.337(2) . ?
N1 Ni1 2.1438(15) 3 ?
N1 Co1 2.1438(15) 3 ?
Co1 O1 2.0819(11) . ?
Co1 O1 2.0820(11) 2_655 ?
Co1 O1W 2.1195(12) 2_655 ?
Co1 O1W 2.1195(12) . ?
Co1 N1 2.1438(15) 3_445 ?
Co1 N1 2.1438(15) 4_645 ?
O1 C1 1.255(2) . ?
O1W H1WB 0.8501 . ?
O1W H1WA 0.8500 . ?
O2 C1 1.257(2) . ?
O3 C5 1.319(2) . ?
O3 H3A 0.8200 . ?
O4 C5 1.213(2) . ?
C1 C2 1.509(2) . ?
C2 C8 1.389(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.392(2) . ?
C3 H3 0.9300 . ?
C4 C6 1.392(2) . ?
C4 C5 1.495(2) . ?
C6 C7 1.385(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(2) . ?
C7 C9 1.513(2) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.380(3) . ?
C10 C14 1.383(3) . ?
C11 C12 1.378(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9300 . ?
C14 H14 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
C10 S1 C9 103.32(9) . . ?
C12 N1 C13 115.77(16) . . ?
C12 N1 Ni1 121.61(12) . 3 ?
C13 N1 Ni1 122.51(12) . 3 ?
C12 N1 Co1 121.61(12) . 3 ?
C13 N1 Co1 122.51(12) . 3 ?
Ni1 N1 Co1 0.0 3 3 ?
O1 Co1 O1 176.18(7) . 2_655 ?
O1 Co1 O1W 93.52(5) . 2_655 ?
O1 Co1 O1W 89.25(5) 2_655 2_655 ?
O1 Co1 O1W 89.25(5) . . ?
O1 Co1 O1W 93.52(5) 2_655 . ?
O1W Co1 O1W 87.07(7) 2_655 . ?
O1 Co1 N1 89.07(5) . 3_445 ?
O1 Co1 N1 88.31(5) 2_655 3_445 ?
O1W Co1 N1 175.80(5) 2_655 3_445 ?
O1W Co1 N1 89.66(5) . 3_445 ?
O1 Co1 N1 88.31(5) . 4_645 ?
O1 Co1 N1 89.07(5) 2_655 4_645 ?
O1W Co1 N1 89.66(5) 2_655 4_645 ?
O1W Co1 N1 175.80(5) . 4_645 ?
N1 Co1 N1 93.72(8) 3_445 4_645 ?
C1 O1 Co1 130.37(11) . . ?
Co1 O1W H1WB 109.5 . . ?
Co1 O1W H1WA 107.7 . . ?
H1WB O1W H1WA 104.0 . . ?
C5 O3 H3A 109.5 . . ?
O1 C1 O2 125.47(15) . . ?
O1 C1 C2 116.34(14) . . ?
O2 C1 C2 118.19(14) . . ?
C8 C2 C3 119.65(15) . . ?
C8 C2 C1 119.86(15) . . ?
C3 C2 C1 120.48(14) . . ?
C2 C3 C4 119.74(15) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C6 C4 C3 120.04(15) . . ?
C6 C4 C5 118.48(14) . . ?
C3 C4 C5 121.47(15) . . ?
O4 C5 O3 124.14(16) . . ?
O4 C5 C4 122.15(15) . . ?
O3 C5 C4 113.71(13) . . ?
C7 C6 C4 120.56(15) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C6 C7 C8 118.97(15) . . ?
C6 C7 C9 122.84(15) . . ?
C8 C7 C9 118.18(15) . . ?
C2 C8 C7 120.92(16) . . ?
C2 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C9 S1 118.30(13) . . ?
C7 C9 H9A 107.7 . . ?
S1 C9 H9A 107.7 . . ?
C7 C9 H9B 107.7 . . ?
S1 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C11 C10 C14 116.97(17) . . ?
C11 C10 S1 125.35(14) . . ?
C14 C10 S1 117.69(14) . . ?
C12 C11 C10 119.42(18) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N1 C12 C11 124.21(18) . . ?
N1 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
N1 C13 C14 123.92(17) . . ?
N1 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C10 119.67(17) . . ?
C13 C14 H14 120.2 . . ?
C10 C14 H14 120.2 . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.054

