# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ic17462
_database_code_depnum_ccdc_archive 'CCDC 1867468'
loop_
_audit_author_name
_audit_author_address
'Chung-Hung Hsieh'
;Tamkang University,  Department of Chemistry
Taiwan
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2023-08-16 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            'C24 H20 Co N2 O2 P S'
_chemical_formula_weight         490.38

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7624(3)
_cell_length_b                   25.1828(7)
_cell_length_c                   10.4527(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.6725(12)
_cell_angle_gamma                90
_cell_volume                     2296.28(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12760
_cell_measurement_theta_min      1.617
_cell_measurement_theta_max      27.499

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.931
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS COLLECT'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12760
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5257
_reflns_number_gt                3275
_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       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0564P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5257
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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
Co Co 0.64662(4) 0.16557(2) 0.20810(4) 0.03471(14) Uani 1 1 d . . . . .
S1 S 0.89376(8) 0.13845(3) 0.30325(9) 0.0440(2) Uani 1 1 d . . . . .
P1 P 0.58454(8) 0.09734(3) 0.30973(7) 0.03153(18) Uani 1 1 d . . . . .
N1 N 0.5410(3) 0.15276(9) 0.0350(3) 0.0413(6) Uani 1 1 d . . . . .
N2 N 0.6252(3) 0.21911(9) 0.2886(3) 0.0407(6) Uani 1 1 d . . . . .
O1 O 0.4379(3) 0.14547(9) -0.0766(2) 0.0603(6) Uani 1 1 d . . . . .
O2 O 0.5952(3) 0.25250(9) 0.3486(3) 0.0622(6) Uani 1 1 d . . . . .
C1 C 1.0040(3) 0.18948(11) 0.2789(3) 0.0368(7) Uani 1 1 d . . . . .
C2 C 1.1565(3) 0.19422(12) 0.3771(3) 0.0449(7) Uani 1 1 d . . . . .
H2 H 1.1968 0.1721 0.4595 0.054 Uiso 1 1 calc R U . . .
C3 C 1.2514(4) 0.23066(13) 0.3573(4) 0.0539(9) Uani 1 1 d . . . . .
H3 H 1.3558 0.2334 0.4262 0.065 Uiso 1 1 calc R U . . .
C4 C 1.1954(4) 0.26304(13) 0.2383(4) 0.0550(9) Uani 1 1 d . . . . .
H4 H 1.2611 0.2876 0.2241 0.066 Uiso 1 1 calc R U . . .
C5 C 1.0422(4) 0.25942(12) 0.1397(4) 0.0506(8) Uani 1 1 d . . . . .
H5 H 1.0026 0.2817 0.0576 0.061 Uiso 1 1 calc R U . . .
C6 C 0.9467(3) 0.22333(11) 0.1606(3) 0.0412(7) Uani 1 1 d . . . . .
H6 H 0.8414 0.2216 0.0937 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6830(3) 0.03543(10) 0.3131(3) 0.0320(6) Uani 1 1 d . . . . .
C8 C 0.6798(3) 0.01774(11) 0.1854(3) 0.0435(7) Uani 1 1 d . . . . .
H8 H 0.6281 0.0379 0.1002 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7518(4) -0.02901(12) 0.1832(4) 0.0504(8) Uani 1 1 d . . . . .
H9 H 0.7482 -0.0413 0.0958 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8290(3) -0.05815(12) 0.3066(4) 0.0514(9) Uani 1 1 d . . . . .
H10 H 0.8789 -0.0902 0.3043 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8337(3) -0.04076(11) 0.4332(4) 0.0500(8) Uani 1 1 d . . . . .
H11 H 0.8871 -0.0608 0.5183 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7606(3) 0.00613(10) 0.4368(3) 0.0393(7) Uani 1 1 d . . . . .
H12 H 0.7640 0.0181 0.5243 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3825(3) 0.08005(10) 0.2216(3) 0.0329(6) Uani 1 1 d . . . . .
C14 C 0.3316(3) 0.02986(12) 0.2350(3) 0.0417(7) Uani 1 1 d . . . . .
H14 H 0.4037 0.0024 0.2819 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1764(4) 0.01969(13) 0.1802(3) 0.0487(8) Uani 1 1 d . . . . .
H15 H 0.1426 -0.0147 0.1905 0.058 Uiso 1 1 calc R U . . .
C16 C 0.0713(4) 0.05850(15) 0.1116(3) 0.0534(9) Uani 1 1 d . . . . .
H16 H -0.0351 0.0512 0.0753 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1197(3) 0.10821(13) 0.0951(3) 0.0480(8) Uani 1 1 d . . . . .
H17 H 0.0461 0.1350 0.0458 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2743(3) 0.11969(12) 0.1496(3) 0.0396(7) Uani 1 1 d . . . . .
H18 H 0.3068 0.1542 0.1384 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6253(3) 0.11083(10) 0.4944(3) 0.0316(6) Uani 1 1 d . . . . .
C20 C 0.5221(3) 0.09961(11) 0.5484(3) 0.0395(7) Uani 1 1 d . . . . .
H20 H 0.4252 0.0845 0.4876 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5587(4) 0.11016(12) 0.6894(3) 0.0464(8) Uani 1 1 d . . . . .
H21 H 0.4873 0.1022 0.7253 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6990(4) 0.13232(12) 0.7788(3) 0.0465(8) Uani 1 1 d . . . . .
H22 H 0.7246 0.1392 0.8763 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8011(4) 0.14432(12) 0.7259(3) 0.0517(8) Uani 1 1 d . . . . .
H23 H 0.8973 0.1598 0.7871 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7651(3) 0.13407(12) 0.5846(3) 0.0440(7) Uani 1 1 d . . . . .
H24 H 0.8361 0.1429 0.5487 0.053 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
Co N2 1.651(3) . ?
Co N1 1.663(3) . ?
Co P1 2.2419(8) . ?
Co S1 2.2633(8) . ?
S1 C1 1.766(3) . ?
P1 C13 1.816(3) . ?
P1 C19 1.820(3) . ?
P1 C7 1.823(3) . ?
N1 O1 1.164(3) . ?
N2 O2 1.162(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.395(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.379(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.388(4) . ?
C7 C12 1.382(4) . ?
C7 C8 1.394(4) . ?
C8 C9 1.377(4) . ?
C9 C10 1.378(4) . ?
C10 C11 1.374(4) . ?
C11 C12 1.389(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.402(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.365(4) . ?
C16 C17 1.376(4) . ?
C17 C18 1.384(4) . ?
C19 C20 1.387(4) . ?
C19 C24 1.392(4) . ?
C20 C21 1.377(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.373(4) . ?
C23 C24 1.381(4) . ?

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
N2 Co N1 123.65(11) . . ?
N2 Co P1 105.15(8) . . ?
N1 Co P1 101.50(8) . . ?
N2 Co S1 112.10(8) . . ?
N1 Co S1 115.95(9) . . ?
P1 Co S1 91.27(3) . . ?
C1 S1 Co 108.38(10) . . ?
C13 P1 C19 104.70(12) . . ?
C13 P1 C7 104.34(12) . . ?
C19 P1 C7 106.05(12) . . ?
C13 P1 Co 113.97(9) . . ?
C19 P1 Co 112.50(9) . . ?
C7 P1 Co 114.36(9) . . ?
O1 N1 Co 163.0(2) . . ?
O2 N2 Co 170.3(2) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 S1 118.6(2) . . ?
C6 C1 S1 123.0(2) . . ?
C1 C2 C3 121.1(3) . . ?
C4 C3 C2 120.4(3) . . ?
C3 C4 C5 119.4(3) . . ?
C4 C5 C6 120.1(3) . . ?
C5 C6 C1 120.6(3) . . ?
C12 C7 C8 119.5(3) . . ?
C12 C7 P1 122.5(2) . . ?
C8 C7 P1 118.0(2) . . ?
C9 C8 C7 119.8(3) . . ?
C8 C9 C10 120.5(3) . . ?
C11 C10 C9 120.0(3) . . ?
C10 C11 C12 120.1(3) . . ?
C7 C12 C11 120.1(3) . . ?
C14 C13 C18 119.0(3) . . ?
C14 C13 P1 121.6(2) . . ?
C18 C13 P1 119.1(2) . . ?
C15 C14 C13 120.2(3) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C16 C17 119.9(3) . . ?
C16 C17 C18 120.7(3) . . ?
C17 C18 C13 119.5(3) . . ?
C20 C19 C24 118.8(2) . . ?
C20 C19 P1 122.7(2) . . ?
C24 C19 P1 118.5(2) . . ?
C21 C20 C19 120.6(3) . . ?
C20 C21 C22 120.2(3) . . ?
C23 C22 C21 119.7(3) . . ?
C22 C23 C24 120.5(3) . . ?
C23 C24 C19 120.2(3) . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_ch17594
_database_code_depnum_ccdc_archive 'CCDC 1867471'
loop_
_audit_author_name
_audit_author_address
'Chung-Hung Hsieh'
;Tamkang University,  Department of Chemistry
Taiwan
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H30 Co N O2 P2'
_chemical_formula_sum            'C37 H30 Co N O2 P2'
_chemical_formula_weight         641.49

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'

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

_cell_length_a                   11.6879(3)
_cell_length_b                   8.1606(3)
_cell_length_c                   17.0513(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.191(2)
_cell_angle_gamma                90.00
_cell_volume                     1561.85(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4168
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.86

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8206
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10581
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.08
_reflns_number_total             2772
_reflns_number_gt                2214
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0431P)²+0.8480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2772
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002

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
C2 C 0.2138(2) 0.5681(3) 0.21260(14) 0.0248(5) Uani 1 1 d . . .
C7 C 0.1337(2) 0.6777(3) 0.16398(15) 0.0293(6) Uani 1 1 d . . .
H7 H 0.0566 0.6896 0.1715 0.035 Uiso 1 1 calc R . .
C6 C 0.1644(2) 0.7699(3) 0.10487(16) 0.0356(6) Uani 1 1 d . . .
H6 H 0.1088 0.8448 0.0724 0.043 Uiso 1 1 calc R . .
C5 C 0.2760(2) 0.7530(3) 0.09293(16) 0.0372(7) Uani 1 1 d . . .
H5 H 0.2969 0.8149 0.0518 0.045 Uiso 1 1 calc R . .
C4 C 0.3566(2) 0.6459(4) 0.14101(18) 0.0413(7) Uani 1 1 d . . .
H4 H 0.4336 0.6350 0.1332 0.050 Uiso 1 1 calc R . .
C3 C 0.3268(2) 0.5535(3) 0.20084(16) 0.0342(6) Uani 1 1 d . . .
H3 H 0.3835 0.4804 0.2338 0.041 Uiso 1 1 calc R . .
C8 C 0.17920(19) 0.5949(3) 0.37174(14) 0.0240(5) Uani 1 1 d . . .
C9 C 0.2169(2) 0.7550(3) 0.36936(16) 0.0324(6) Uani 1 1 d . . .
H9 H 0.2393 0.7928 0.3230 0.039 Uiso 1 1 calc R . .
C10 C 0.2224(2) 0.8608(3) 0.43389(17) 0.0379(7) Uani 1 1 d . . .
H10 H 0.2479 0.9708 0.4314 0.046 Uiso 1 1 calc R . .
C11 C 0.1911(2) 0.8071(3) 0.50149(17) 0.0371(7) Uani 1 1 d . . .
H11 H 0.1948 0.8799 0.5456 0.045 Uiso 1 1 calc R . .
C12 C 0.1542(2) 0.6473(4) 0.50514(16) 0.0361(7) Uani 1 1 d . . .
H12 H 0.1334 0.6096 0.5521 0.043 Uiso 1 1 calc R . .
C13 C 0.1476(2) 0.5426(3) 0.44066(15) 0.0322(6) Uani 1 1 d . . .
H13 H 0.1211 0.4332 0.4432 0.039 Uiso 1 1 calc R . .
C14 C 0.2943(2) 0.3126(3) 0.32911(15) 0.0266(6) Uani 1 1 d . . .
C15 C 0.3840(2) 0.3484(4) 0.39931(18) 0.0436(7) Uani 1 1 d . . .
H15 H 0.3793 0.4449 0.4294 0.052 Uiso 1 1 calc R . .
C16 C 0.4808(3) 0.2439(5) 0.4258(2) 0.0607(10) Uani 1 1 d . . .
H16 H 0.5421 0.2692 0.4740 0.073 Uiso 1 1 calc R . .
C17 C 0.4885(3) 0.1047(4) 0.3829(2) 0.0557(9) Uani 1 1 d . . .
H17 H 0.5551 0.0338 0.4013 0.067 Uiso 1 1 calc R . .
C18 C 0.4004(3) 0.0670(4) 0.3132(2) 0.0461(8) Uani 1 1 d . . .
H18 H 0.4062 -0.0293 0.2832 0.055 Uiso 1 1 calc R . .
C19 C 0.3028(2) 0.1700(3) 0.28675(18) 0.0361(7) Uani 1 1 d . . .
H19 H 0.2411 0.1426 0.2391 0.043 Uiso 1 1 calc R . .
Co1 Co 0.0000 0.29966(6) 0.2500 0.03235(18) Uani 1 2 d S . .
C1 C -0.0080(7) 0.1905(11) 0.3266(5) 0.027(3) Uiso 0.50 1 d P A 1
O1 O 0.002(3) 0.112(4) 0.3837(12) 0.053(4) Uani 0.50 1 d P A 1
N1 N 0.0045(6) 0.1984(9) 0.3441(5) 0.023(2) Uiso 0.50 1 d P A 2
O1' O 0.000(3) 0.126(3) 0.4045(12) 0.042(3) Uani 0.50 1 d P A 2
P1 P 0.16560(5) 0.44801(8) 0.28856(4) 0.02311(18) Uani 1 1 d . A .


_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
C2 C7 1.390(3) . ?
C2 C3 1.396(3) . ?
C2 P1 1.833(2) . ?
C7 C6 1.383(4) . ?
C7 H7 0.9500 . ?
C6 C5 1.382(4) . ?
C6 H6 0.9500 . ?
C5 C4 1.375(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.388(4) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C8 C9 1.383(4) . ?
C8 C13 1.393(3) . ?
C8 P1 1.830(2) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 C19 1.388(4) . ?
C14 P1 1.838(2) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
Co1 C1 1.605(9) 2 ?
Co1 C1 1.605(9) . ?
Co1 N1 1.793(8) 2 ?
Co1 N1 1.793(8) . ?
Co1 P1 2.2213(6) . ?
Co1 P1 2.2213(6) 2 ?
C1 O1 1.14(3) . ?
N1 O1' 1.20(3) . ?

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
C7 C2 C3 118.4(2) . . ?
C7 C2 P1 118.51(18) . . ?
C3 C2 P1 123.07(19) . . ?
C6 C7 C2 121.1(2) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C9 C8 C13 118.4(2) . . ?
C9 C8 P1 123.75(19) . . ?
C13 C8 P1 117.85(19) . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C19 118.6(2) . . ?
C15 C14 P1 122.8(2) . . ?
C19 C14 P1 118.56(19) . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C1 Co1 C1 112.6(6) 2 . ?
C1 Co1 N1 7.9(4) 2 2 ?
C1 Co1 N1 118.6(3) . 2 ?
C1 Co1 N1 118.6(3) 2 . ?
C1 Co1 N1 7.9(4) . . ?
N1 Co1 N1 125.1(4) 2 . ?
C1 Co1 P1 107.4(3) 2 . ?
C1 Co1 P1 107.8(3) . . ?
N1 Co1 P1 108.8(2) 2 . ?
N1 Co1 P1 100.4(2) . . ?
C1 Co1 P1 107.8(3) 2 2 ?
C1 Co1 P1 107.4(3) . 2 ?
N1 Co1 P1 100.4(2) 2 2 ?
N1 Co1 P1 108.8(2) . 2 ?
P1 Co1 P1 113.95(4) . 2 ?
O1 C1 Co1 171.3(16) . . ?
O1' N1 Co1 175.7(14) . . ?
C8 P1 C2 102.72(11) . . ?
C8 P1 C14 102.53(11) . . ?
C2 P1 C14 101.93(11) . . ?
C8 P1 Co1 117.82(8) . . ?
C2 P1 Co1 119.74(8) . . ?
C14 P1 Co1 109.73(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_ic17097
_database_code_depnum_ccdc_archive 'CCDC 1867470'
loop_
_audit_author_name
_audit_author_address
'Chung-Hung Hsieh'
;Tamkang University,  Department of Chemistry
Taiwan
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H15 Co N O3 P'
_chemical_formula_weight         407.23

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1780(7)
_cell_length_b                   10.4315(7)
_cell_length_c                   10.9687(8)
_cell_angle_alpha                62.4838(14)
_cell_angle_beta                 78.8115(15)
_cell_angle_gamma                64.1468(15)
_cell_volume                     929.42(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3388
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.83

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_T_max  0.8208
_exptl_absorpt_process_details   'SADABS (BRUKER, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12097
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4269
_reflns_number_gt                3633
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.2707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4269
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.77302(3) 0.17686(4) 0.28365(3) 0.04354(12) Uani 1 1 d . . .
P1 P 0.66228(5) 0.10931(6) 0.18190(5) 0.02655(12) Uani 1 1 d . A .
C1 C 0.6430(3) 0.2407(3) 0.3983(2) 0.0403(5) Uani 1 1 d . A .
NC1 N 0.9172(2) 0.0020(3) 0.3735(2) 0.0385(4) Uani 0.50 1 d P A 1
NC2 N 0.8176(3) 0.3243(3) 0.1523(2) 0.0504(6) Uani 0.50 1 d P A 1
NC1' C 0.9172(2) 0.0020(3) 0.3735(2) 0.0385(4) Uani 0.50 1 d P A 2
NC2' C 0.8176(3) 0.3243(3) 0.1523(2) 0.0504(6) Uani 0.50 1 d P A 2
C2 C 0.7385(2) -0.1020(2) 0.2297(2) 0.0305(4) Uani 1 1 d . . .
C3 C 0.7547(2) -0.2033(2) 0.3691(2) 0.0380(5) Uani 1 1 d . A .
H3 H 0.7285 -0.1618 0.4354 0.046 Uiso 1 1 calc R . .
C4 C 0.8089(3) -0.3642(3) 0.4113(3) 0.0493(6) Uani 1 1 d . . .
H4 H 0.8188 -0.4328 0.5067 0.059 Uiso 1 1 calc R A .
C5 C 0.8485(3) -0.4254(3) 0.3166(3) 0.0532(7) Uani 1 1 d . A .
H5 H 0.8851 -0.5361 0.3463 0.064 Uiso 1 1 calc R . .
C6 C 0.8352(3) -0.3265(3) 0.1782(3) 0.0514(6) Uani 1 1 d . . .
H6 H 0.8644 -0.3693 0.1127 0.062 Uiso 1 1 calc R A .
C7 C 0.7792(2) -0.1647(3) 0.1344(2) 0.0386(5) Uani 1 1 d . A .
H7 H 0.7687 -0.0967 0.0388 0.046 Uiso 1 1 calc R . .
C8 C 0.4683(2) 0.1552(2) 0.21546(19) 0.0282(4) Uani 1 1 d . . .
C9 C 0.4065(2) 0.0524(3) 0.2349(2) 0.0394(5) Uani 1 1 d . A .
H9 H 0.4662 -0.0460 0.2320 0.047 Uiso 1 1 calc R . .
C10 C 0.2583(2) 0.0922(3) 0.2586(3) 0.0478(6) Uani 1 1 d . . .
H10 H 0.2167 0.0211 0.2718 0.057 Uiso 1 1 calc R A .
C11 C 0.1713(2) 0.2342(3) 0.2631(2) 0.0435(5) Uani 1 1 d . A .
H11 H 0.0699 0.2606 0.2804 0.052 Uiso 1 1 calc R . .
C12 C 0.2314(2) 0.3382(3) 0.2424(2) 0.0421(5) Uani 1 1 d . . .
H12 H 0.1710 0.4372 0.2440 0.051 Uiso 1 1 calc R A .
C13 C 0.3793(2) 0.2989(2) 0.2194(2) 0.0352(4) Uani 1 1 d . A .
H13 H 0.4204 0.3705 0.2062 0.042 Uiso 1 1 calc R . .
C14 C 0.6718(2) 0.1965(2) -0.00522(19) 0.0282(4) Uani 1 1 d . . .
C15 C 0.5523(2) 0.2595(2) -0.0888(2) 0.0354(4) Uani 1 1 d . A .
H15 H 0.4604 0.2609 -0.0487 0.042 Uiso 1 1 calc R . .
C16 C 0.5669(3) 0.3204(3) -0.2307(2) 0.0422(5) Uani 1 1 d . . .
H16 H 0.4849 0.3636 -0.2875 0.051 Uiso 1 1 calc R A .
C17 C 0.6998(3) 0.3183(3) -0.2894(2) 0.0436(5) Uani 1 1 d . A .
H17 H 0.7096 0.3591 -0.3865 0.052 Uiso 1 1 calc R . .
C18 C 0.8190(3) 0.2571(3) -0.2071(2) 0.0419(5) Uani 1 1 d . . .
H18 H 0.9105 0.2563 -0.2479 0.050 Uiso 1 1 calc R A .
C19 C 0.8055(2) 0.1971(3) -0.0663(2) 0.0358(4) Uani 1 1 d . A .
H19 H 0.8876 0.1560 -0.0103 0.043 Uiso 1 1 calc R . .
O1 O 0.5613(2) 0.2829(3) 0.4719(2) 0.0680(6) Uani 1 1 d . . .
O2 O 1.01013(19) -0.1143(2) 0.43337(18) 0.0526(4) Uani 1 1 d . . .
O3 O 0.8507(3) 0.4189(3) 0.0641(2) 0.0907(8) Uani 1 1 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
Co NC2 1.719(2) . ?
Co NC1 1.737(2) . ?
Co C1 1.771(2) . ?
Co P1 2.2181(5) . ?
P1 C8 1.8216(19) . ?
P1 C14 1.8232(19) . ?
P1 C2 1.826(2) . ?
C1 O1 1.134(3) . ?
NC1 O2 1.141(3) . ?
NC2 O3 1.143(3) . ?
C2 C7 1.386(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.369(4) . ?
C5 C6 1.377(4) . ?
C6 C7 1.387(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.389(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.373(3) . ?
C11 C12 1.379(3) . ?
C12 C13 1.381(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.382(3) . ?
C18 C19 1.377(3) . ?

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
NC2 Co NC1 116.78(11) . . ?
NC2 Co C1 113.47(11) . . ?
NC1 Co C1 110.77(10) . . ?
NC2 Co P1 105.06(7) . . ?
NC1 Co P1 104.07(7) . . ?
C1 Co P1 105.38(7) . . ?
C8 P1 C14 103.57(9) . . ?
C8 P1 C2 102.83(9) . . ?
C14 P1 C2 103.56(9) . . ?
C8 P1 Co 116.91(6) . . ?
C14 P1 Co 114.73(6) . . ?
C2 P1 Co 113.59(7) . . ?
O1 C1 Co 178.6(2) . . ?
O2 NC1 Co 178.67(19) . . ?
O3 NC2 Co 177.9(3) . . ?
C7 C2 C3 119.18(19) . . ?
C7 C2 P1 123.20(17) . . ?
C3 C2 P1 117.62(16) . . ?
C4 C3 C2 120.1(2) . . ?
C5 C4 C3 120.4(2) . . ?
C4 C5 C6 120.0(2) . . ?
C5 C6 C7 120.2(2) . . ?
C2 C7 C6 120.1(2) . . ?
C9 C8 C13 118.99(18) . . ?
C9 C8 P1 122.02(15) . . ?
C13 C8 P1 118.98(15) . . ?
C8 C9 C10 120.4(2) . . ?
C11 C10 C9 120.2(2) . . ?
C10 C11 C12 119.9(2) . . ?
C11 C12 C13 120.1(2) . . ?
C12 C13 C8 120.4(2) . . ?
C15 C14 C19 118.97(18) . . ?
C15 C14 P1 122.64(15) . . ?
C19 C14 P1 118.37(15) . . ?
C16 C15 C14 120.2(2) . . ?
C17 C16 C15 120.2(2) . . ?
C16 C17 C18 120.0(2) . . ?
C19 C18 C17 120.2(2) . . ?
C18 C19 C14 120.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_ic17409
_database_code_depnum_ccdc_archive 'CCDC 1867469'
loop_
_audit_author_name
_audit_author_address
'Chung-Hung Hsieh'
;Tamkang University,  Department of Chemistry
Taiwan
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 B Co F4 N2 O2 P2'
_chemical_formula_weight         730.30

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.4268(5)
_cell_length_b                   18.2553(9)
_cell_length_c                   20.3429(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5090(10)
_cell_angle_gamma                90.00
_cell_volume                     3430.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6865
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.52

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7368
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_process_details   'SADABS (BRUKER, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26169
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7876
_reflns_number_gt                6510
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0488P)²+1.5755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7876
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.22907(3) 0.497172(14) 0.207727(13) 0.02789(8) Uani 1 1 d . . .
P1 P 0.19499(5) 0.46146(3) 0.31209(2) 0.02582(12) Uani 1 1 d . . .
P2 P 0.07024(5) 0.58795(3) 0.17179(2) 0.02415(11) Uani 1 1 d . . .
N1 N 0.1566(2) 0.43306(10) 0.15323(10) 0.0414(4) Uani 1 1 d . . .
N2 N 0.3858(2) 0.54094(11) 0.21345(10) 0.0396(4) Uani 1 1 d . . .
O1 O 0.0979(3) 0.39774(11) 0.10972(11) 0.0779(7) Uani 1 1 d . . .
O2 O 0.4841(2) 0.57848(12) 0.21262(11) 0.0662(6) Uani 1 1 d . . .
C1 C 0.2724(2) 0.51764(10) 0.38447(10) 0.0298(4) Uani 1 1 d . . .
C2 C 0.3921(2) 0.56152(12) 0.38301(12) 0.0390(5) Uani 1 1 d . . .
H2 H 0.4288 0.5652 0.3429 0.047 Uiso 1 1 calc R . .
C3 C 0.4583(3) 0.59989(13) 0.43961(14) 0.0503(6) Uani 1 1 d . . .
H3 H 0.5403 0.6296 0.4381 0.060 Uiso 1 1 calc R . .
C4 C 0.4060(3) 0.59514(14) 0.49778(14) 0.0530(7) Uani 1 1 d . . .
H4 H 0.4518 0.6214 0.5365 0.064 Uiso 1 1 calc R . .
C5 C 0.2873(3) 0.55230(14) 0.49977(12) 0.0492(6) Uani 1 1 d . . .
H5 H 0.2507 0.5493 0.5400 0.059 Uiso 1 1 calc R . .
C6 C 0.2204(3) 0.51345(12) 0.44382(11) 0.0393(5) Uani 1 1 d . . .
H6 H 0.1386 0.4838 0.4458 0.047 Uiso 1 1 calc R . .
C7 C 0.2747(2) 0.37162(10) 0.33514(10) 0.0284(4) Uani 1 1 d . . .
C8 C 0.3636(2) 0.33926(11) 0.29702(11) 0.0327(4) Uani 1 1 d . . .
H8 H 0.3772 0.3620 0.2567 0.039 Uiso 1 1 calc R . .
C9 C 0.4332(2) 0.27364(12) 0.31753(13) 0.0412(5) Uani 1 1 d . . .
H9 H 0.4936 0.2513 0.2911 0.049 Uiso 1 1 calc R . .
C10 C 0.4145(3) 0.24114(12) 0.37601(13) 0.0443(6) Uani 1 1 d . . .
H10 H 0.4640 0.1968 0.3904 0.053 Uiso 1 1 calc R . .
C11 C 0.3246(3) 0.27218(12) 0.41403(12) 0.0438(6) Uani 1 1 d . . .
H11 H 0.3108 0.2489 0.4541 0.053 Uiso 1 1 calc R . .
C12 C 0.2547(3) 0.33722(12) 0.39375(11) 0.0382(5) Uani 1 1 d . . .
H12 H 0.1926 0.3586 0.4199 0.046 Uiso 1 1 calc R . .
C13 C 0.0058(2) 0.45107(11) 0.31660(10) 0.0297(4) Uani 1 1 d . . .
C14 C -0.0673(2) 0.38629(12) 0.29470(11) 0.0379(5) Uani 1 1 d . . .
H14 H -0.0155 0.3456 0.2824 0.045 Uiso 1 1 calc R . .
C15 C -0.2152(3) 0.38132(14) 0.29097(13) 0.0487(6) Uani 1 1 d . . .
H15 H -0.2649 0.3373 0.2760 0.058 Uiso 1 1 calc R . .
C16 C -0.2906(3) 0.44049(16) 0.30906(13) 0.0521(7) Uani 1 1 d . . .
H16 H -0.3920 0.4368 0.3068 0.062 Uiso 1 1 calc R . .
C17 C -0.2201(3) 0.50446(15) 0.33030(13) 0.0474(6) Uani 1 1 d . . .
H17 H -0.2728 0.5449 0.3424 0.057 Uiso 1 1 calc R . .
C18 C -0.0720(2) 0.51025(12) 0.33421(11) 0.0358(5) Uani 1 1 d . . .
H18 H -0.0234 0.5547 0.3489 0.043 Uiso 1 1 calc R . .
C19 C -0.1065(2) 0.55804(11) 0.12802(9) 0.0281(4) Uani 1 1 d . . .
C20 C -0.1726(3) 0.49996(13) 0.15426(11) 0.0398(5) Uani 1 1 d . . .
H20 H -0.1197 0.4728 0.1910 0.048 Uiso 1 1 calc R . .
C21 C -0.3144(3) 0.48117(15) 0.12768(12) 0.0484(6) Uani 1 1 d . . .
H21 H -0.3590 0.4416 0.1462 0.058 Uiso 1 1 calc R . .
C22 C -0.3903(3) 0.52010(15) 0.07438(12) 0.0494(6) Uani 1 1 d . . .
H22 H -0.4890 0.5087 0.0572 0.059 Uiso 1 1 calc R . .
C23 C -0.3247(3) 0.57556(14) 0.04564(13) 0.0497(6) Uani 1 1 d . . .
H23 H -0.3768 0.6008 0.0075 0.060 Uiso 1 1 calc R . .
C24 C -0.1823(2) 0.59467(12) 0.07232(11) 0.0390(5) Uani 1 1 d . . .
H24 H -0.1369 0.6328 0.0524 0.047 Uiso 1 1 calc R . .
C25 C 0.1372(2) 0.64445(10) 0.11135(9) 0.0270(4) Uani 1 1 d . . .
C26 C 0.1193(3) 0.71967(12) 0.11016(11) 0.0389(5) Uani 1 1 d . . .
H26 H 0.0741 0.7429 0.1424 0.047 Uiso 1 1 calc R . .
C27 C 0.1673(3) 0.76113(13) 0.06198(12) 0.0481(6) Uani 1 1 d . . .
H27 H 0.1548 0.8128 0.0613 0.058 Uiso 1 1 calc R . .
C28 C 0.2330(3) 0.72813(13) 0.01508(11) 0.0429(5) Uani 1 1 d . . .
H28 H 0.2672 0.7570 -0.0174 0.051 Uiso 1 1 calc R . .
C29 C 0.2491(3) 0.65332(14) 0.01519(11) 0.0428(5) Uani 1 1 d . . .
H29 H 0.2925 0.6304 -0.0178 0.051 Uiso 1 1 calc R . .
C30 C 0.2022(2) 0.61138(12) 0.06335(11) 0.0379(5) Uani 1 1 d . . .
H30 H 0.2144 0.5597 0.0636 0.045 Uiso 1 1 calc R . .
C31 C 0.0373(2) 0.64983(10) 0.23659(9) 0.0272(4) Uani 1 1 d . . .
C32 C -0.1018(2) 0.66552(12) 0.24647(11) 0.0366(5) Uani 1 1 d . . .
H32 H -0.1841 0.6470 0.2163 0.044 Uiso 1 1 calc R . .
C33 C -0.1189(3) 0.70838(14) 0.30065(12) 0.0488(6) Uani 1 1 d . . .
H33 H -0.2133 0.7189 0.3078 0.059 Uiso 1 1 calc R . .
C34 C -0.0001(3) 0.73560(14) 0.34396(12) 0.0539(7) Uani 1 1 d . . .
H34 H -0.0128 0.7637 0.3817 0.065 Uiso 1 1 calc R . .
C35 C 0.1376(3) 0.72249(14) 0.33316(12) 0.0486(6) Uani 1 1 d . . .
H35 H 0.2192 0.7432 0.3622 0.058 Uiso 1 1 calc R . .
C36 C 0.1566(2) 0.67918(12) 0.28001(11) 0.0365(5) Uani 1 1 d . . .
H36 H 0.2515 0.6694 0.2730 0.044 Uiso 1 1 calc R . .
B1 B 0.5575(3) 0.79167(18) 0.38224(16) 0.0511(7) Uani 1 1 d . . .
F1 F 0.6914(2) 0.76952(14) 0.41511(12) 0.1038(7) Uani 1 1 d . . .
F2 F 0.46928(19) 0.79480(10) 0.42810(9) 0.0713(5) Uani 1 1 d . . .
F3 F 0.5077(3) 0.74144(14) 0.33334(11) 0.1115(8) Uani 1 1 d . . .
F4 F 0.5706(2) 0.85971(11) 0.35559(11) 0.0929(7) Uani 1 1 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
Co N1 1.662(2) . ?
Co N2 1.6629(19) . ?
Co P2 2.2552(5) . ?
Co P1 2.3039(6) . ?
P1 C13 1.814(2) . ?
P1 C1 1.823(2) . ?
P1 C7 1.8258(19) . ?
P2 C31 1.8092(19) . ?
P2 C19 1.809(2) . ?
P2 C25 1.8121(19) . ?
N1 O1 1.144(3) . ?
N2 O2 1.155(2) . ?
C1 C2 1.389(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.372(4) . ?
C4 C5 1.373(4) . ?
C5 C6 1.382(3) . ?
C7 C8 1.383(3) . ?
C7 C12 1.393(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.372(3) . ?
C10 C11 1.378(4) . ?
C11 C12 1.381(3) . ?
C13 C18 1.392(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.383(4) . ?
C16 C17 1.370(4) . ?
C17 C18 1.387(3) . ?
C19 C24 1.385(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.372(4) . ?
C22 C23 1.376(4) . ?
C23 C24 1.388(3) . ?
C25 C26 1.383(3) . ?
C25 C30 1.390(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.376(3) . ?
C28 C29 1.374(3) . ?
C29 C30 1.384(3) . ?
C31 C36 1.391(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.372(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.380(3) . ?
B1 F3 1.366(4) . ?
B1 F1 1.367(4) . ?
B1 F2 1.369(3) . ?
B1 F4 1.371(4) . ?

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
N1 Co N2 128.76(10) . . ?
N1 Co P2 98.23(7) . . ?
N2 Co P2 101.11(7) . . ?
N1 Co P1 107.52(7) . . ?
N2 Co P1 110.90(7) . . ?
P2 Co P1 107.52(2) . . ?
C13 P1 C1 104.90(10) . . ?
C13 P1 C7 104.57(9) . . ?
C1 P1 C7 102.72(9) . . ?
C13 P1 Co 113.29(6) . . ?
C1 P1 Co 118.56(7) . . ?
C7 P1 Co 111.40(7) . . ?
C31 P2 C19 105.79(9) . . ?
C31 P2 C25 105.82(9) . . ?
C19 P2 C25 104.42(9) . . ?
C31 P2 Co 114.95(6) . . ?
C19 P2 Co 115.10(7) . . ?
C25 P2 Co 109.85(6) . . ?
O1 N1 Co 169.54(19) . . ?
O2 N2 Co 171.05(19) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 P1 120.20(17) . . ?
C6 C1 P1 121.06(16) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C3 C2 120.3(2) . . ?
C3 C4 C5 119.8(2) . . ?
C4 C5 C6 120.6(2) . . ?
C5 C6 C1 120.3(2) . . ?
C8 C7 C12 119.22(19) . . ?
C8 C7 P1 120.28(15) . . ?
C12 C7 P1 120.36(16) . . ?
C7 C8 C9 120.2(2) . . ?
C10 C9 C8 119.9(2) . . ?
C9 C10 C11 120.6(2) . . ?
C10 C11 C12 119.8(2) . . ?
C11 C12 C7 120.3(2) . . ?
C18 C13 C14 119.21(19) . . ?
C18 C13 P1 120.34(16) . . ?
C14 C13 P1 120.01(16) . . ?
C15 C14 C13 120.1(2) . . ?
C16 C15 C14 120.0(2) . . ?
C17 C16 C15 120.4(2) . . ?
C16 C17 C18 120.2(2) . . ?
C17 C18 C13 120.1(2) . . ?
C24 C19 C20 118.97(19) . . ?
C24 C19 P2 122.08(16) . . ?
C20 C19 P2 118.75(15) . . ?
C21 C20 C19 120.8(2) . . ?
C22 C21 C20 119.5(2) . . ?
C21 C22 C23 120.6(2) . . ?
C22 C23 C24 120.0(2) . . ?
C19 C24 C23 120.0(2) . . ?
C26 C25 C30 119.24(18) . . ?
C26 C25 P2 121.27(15) . . ?
C30 C25 P2 119.44(15) . . ?
C25 C26 C27 119.9(2) . . ?
C28 C27 C26 120.5(2) . . ?
C29 C28 C27 119.9(2) . . ?
C28 C29 C30 120.0(2) . . ?
C29 C30 C25 120.3(2) . . ?
C36 C31 C32 119.57(19) . . ?
C36 C31 P2 117.94(15) . . ?
C32 C31 P2 122.40(16) . . ?
C33 C32 C31 119.5(2) . . ?
C34 C33 C32 120.4(2) . . ?
C33 C34 C35 120.5(2) . . ?
C36 C35 C34 119.8(2) . . ?
C35 C36 C31 120.2(2) . . ?
F3 B1 F1 107.9(3) . . ?
F3 B1 F2 110.9(2) . . ?
F1 B1 F2 107.8(3) . . ?
F3 B1 F4 111.4(3) . . ?
F1 B1 F4 108.3(3) . . ?
F2 B1 F4 110.3(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_a17474
_database_code_depnum_ccdc_archive 'CCDC 1867472'
loop_
_audit_author_name
_audit_author_address
'Chung-Hung Hsieh'
;Tamkang University,  Department of Chemistry
Taiwan
;
_audit_update_record             
;
2018-09-13 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H30 Co N2 O2 P S2'
_chemical_formula_sum            'C36 H30 Co N2 O2 P S2'
_chemical_formula_weight         676.64

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.051(3)
_cell_length_b                   16.554(5)
_cell_length_c                   18.159(5)
_cell_angle_alpha                98.004(7)
_cell_angle_beta                 92.466(6)
_cell_angle_gamma                97.493(7)
_cell_volume                     3255.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4058
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.82

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28704
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.1823
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11299
_reflns_number_gt                5038
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11299
_refine_ls_number_parameters     793
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1903
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.961
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0542(5) 0.9682(4) 0.8729(3) 0.0579(17) Uani 1 1 d D . .
C2 C -0.0440(5) 0.9830(4) 0.8303(3) 0.0535(16) Uani 1 1 d D . .
H2 H -0.0762 0.9435 0.7887 0.064 Uiso 1 1 calc R . .
C3 C -0.0966(5) 1.0533(4) 0.8463(4) 0.0648(18) Uani 1 1 d D . .
H3 H -0.1652 1.0617 0.8163 0.078 Uiso 1 1 calc R . .
C4 C -0.0515(6) 1.1109(4) 0.9045(5) 0.096(3) Uani 1 1 d D . .
H4 H -0.0879 1.1597 0.9155 0.116 Uiso 1 1 calc R . .
C5 C 0.0460(7) 1.0984(5) 0.9469(5) 0.146(4) Uani 1 1 d D . .
H5 H 0.0784 1.1390 0.9876 0.175 Uiso 1 1 calc R . .
C6 C 0.0991(6) 1.0274(5) 0.9319(4) 0.118(3) Uani 1 1 d D . .
H6 H 0.1671 1.0193 0.9625 0.142 Uiso 1 1 calc R . .
C7 C 0.0866(5) 0.5939(3) 0.7589(3) 0.0439(14) Uani 1 1 d . . .
C8 C 0.1673(5) 0.5396(4) 0.7362(3) 0.0540(16) Uani 1 1 d . . .
H8 H 0.2499 0.5603 0.7298 0.065 Uiso 1 1 calc R . .
C9 C 0.1292(8) 0.4556(5) 0.7226(3) 0.071(2) Uani 1 1 d . . .
H9 H 0.1859 0.4194 0.7065 0.086 Uiso 1 1 calc R . .
C10 C 0.0115(8) 0.4237(4) 0.7320(3) 0.081(2) Uani 1 1 d . . .
H10 H -0.0139 0.3660 0.7224 0.098 Uiso 1 1 calc R . .
C11 C -0.0675(6) 0.4756(5) 0.7550(3) 0.0731(19) Uani 1 1 d . . .
H11 H -0.1498 0.4541 0.7615 0.088 Uiso 1 1 calc R . .
C12 C -0.0312(5) 0.5600(4) 0.7694(3) 0.0547(16) Uani 1 1 d . . .
H12 H -0.0885 0.5952 0.7869 0.066 Uiso 1 1 calc R . .
C13 C 0.4258(6) 0.8524(3) 0.1876(3) 0.0521(16) Uani 1 1 d . . .
C14 C 0.5409(6) 0.8941(4) 0.2090(3) 0.0551(16) Uani 1 1 d . . .
H14 H 0.5743 0.8939 0.2581 0.066 Uiso 1 1 calc R . .
C15 C 0.6084(6) 0.9360(4) 0.1607(4) 0.0652(18) Uani 1 1 d . . .
H15 H 0.6883 0.9632 0.1765 0.078 Uiso 1 1 calc R . .
C16 C 0.5617(8) 0.9387(4) 0.0906(4) 0.075(2) Uani 1 1 d . . .
H16 H 0.6082 0.9683 0.0578 0.090 Uiso 1 1 calc R . .
C17 C 0.4458(8) 0.8981(5) 0.0675(4) 0.077(2) Uani 1 1 d . . .
H17 H 0.4125 0.8995 0.0187 0.093 Uiso 1 1 calc R . .
C18 C 0.3795(6) 0.8557(4) 0.1156(4) 0.0609(18) Uani 1 1 d . . .
H18 H 0.3000 0.8280 0.0995 0.073 Uiso 1 1 calc R . .
C19 C 0.3560(5) 0.6748(3) 0.4709(3) 0.0465(15) Uani 1 1 d . . .
C20 C 0.2950(5) 0.6928(3) 0.5340(4) 0.0689(19) Uani 1 1 d . . .
H20 H 0.2239 0.7191 0.5306 0.083 Uiso 1 1 calc R . .
C21 C 0.3328(7) 0.6742(4) 0.6018(4) 0.088(2) Uani 1 1 d . . .
H21 H 0.2880 0.6879 0.6442 0.105 Uiso 1 1 calc R . .
C22 C 0.4339(6) 0.6363(4) 0.6088(4) 0.0767(19) Uani 1 1 d . . .
H22 H 0.4609 0.6233 0.6556 0.092 Uiso 1 1 calc R . .
C23 C 0.4957(5) 0.6173(4) 0.5463(4) 0.078(2) Uani 1 1 d . . .
H23 H 0.5662 0.5904 0.5499 0.094 Uiso 1 1 calc R . .
C24 C 0.4580(5) 0.6363(4) 0.4790(4) 0.0711(19) Uani 1 1 d . . .
H24 H 0.5032 0.6227 0.4368 0.085 Uiso 1 1 calc R . .
C25 C 0.8255(4) 0.8630(3) 0.5745(2) 0.0323(13) Uani 1 1 d . . .
C26 C 0.8561(4) 0.9455(3) 0.6047(2) 0.0421(14) Uani 1 1 d . . .
H26 H 0.9352 0.9733 0.5991 0.051 Uiso 1 1 calc R . .
C27 C 0.7722(5) 0.9868(3) 0.6424(3) 0.0468(15) Uani 1 1 d . . .
H27 H 0.7931 1.0433 0.6624 0.056 Uiso 1 1 calc R . .
C28 C 0.6589(5) 0.9467(4) 0.6512(3) 0.0497(16) Uani 1 1 d . . .
H28 H 0.6009 0.9753 0.6773 0.060 Uiso 1 1 calc R . .
C29 C 0.6290(4) 0.8658(4) 0.6224(3) 0.0587(17) Uani 1 1 d . . .
H29 H 0.5501 0.8380 0.6288 0.070 Uiso 1 1 calc R . .
C30 C 0.7116(4) 0.8240(3) 0.5844(3) 0.0447(14) Uani 1 1 d . . .
H30 H 0.6896 0.7675 0.5647 0.054 Uiso 1 1 calc R . .
C31 C 0.9046(4) 0.7041(3) 0.5236(3) 0.0311(13) Uani 1 1 d . . .
C32 C 0.8219(5) 0.6570(4) 0.4706(3) 0.0485(15) Uani 1 1 d . . .
H32 H 0.7845 0.6822 0.4334 0.058 Uiso 1 1 calc R . .
C33 C 0.7929(5) 0.5735(4) 0.4713(3) 0.0556(16) Uani 1 1 d . . .
H33 H 0.7351 0.5416 0.4348 0.067 Uiso 1 1 calc R . .
C34 C 0.8468(6) 0.5365(4) 0.5242(4) 0.0564(16) Uani 1 1 d . . .
H34 H 0.8265 0.4790 0.5244 0.068 Uiso 1 1 calc R . .
C35 C 0.9300(6) 0.5821(4) 0.5768(3) 0.0614(17) Uani 1 1 d . . .
H35 H 0.9681 0.5564 0.6134 0.074 Uiso 1 1 calc R . .
C36 C 0.9583(5) 0.6652(4) 0.5763(3) 0.0449(14) Uani 1 1 d . . .
H36 H 1.0160 0.6966 0.6130 0.054 Uiso 1 1 calc R . .
C37 C 1.0831(4) 0.8540(3) 0.5623(3) 0.0296(12) Uani 1 1 d . . .
C38 C 1.1089(4) 0.8564(3) 0.6376(3) 0.0429(14) Uani 1 1 d . . .
H38 H 1.0468 0.8366 0.6678 0.051 Uiso 1 1 calc R . .
C39 C 1.2233(5) 0.8871(3) 0.6693(3) 0.0541(16) Uani 1 1 d . . .
H39 H 1.2410 0.8875 0.7210 0.065 Uiso 1 1 calc R . .
C40 C 1.3112(5) 0.9170(4) 0.6264(4) 0.068(2) Uani 1 1 d . . .
H40 H 1.3901 0.9395 0.6485 0.081 Uiso 1 1 calc R . .
C41 C 1.2873(5) 0.9151(3) 0.5517(4) 0.0638(18) Uani 1 1 d . . .
H41 H 1.3500 0.9353 0.5221 0.077 Uiso 1 1 calc R . .
C42 C 1.1729(5) 0.8840(3) 0.5190(3) 0.0448(15) Uani 1 1 d . . .
H42 H 1.1561 0.8832 0.4672 0.054 Uiso 1 1 calc R . .
C43 C 0.9211(4) 0.8308(3) 0.4288(2) 0.0323(13) Uani 1 1 d . . .
C44 C 0.9931(4) 0.7947(3) 0.3768(3) 0.0442(14) Uani 1 1 d . . .
H44 H 1.0439 0.7563 0.3902 0.053 Uiso 1 1 calc R . .
C45 C 0.9914(5) 0.8142(3) 0.3057(3) 0.0499(15) Uani 1 1 d . . .
H45 H 1.0432 0.7907 0.2708 0.060 Uiso 1 1 calc R . .
C46 C 0.9157(5) 0.8673(3) 0.2849(3) 0.0473(15) Uani 1 1 d . . .
H46 H 0.9132 0.8794 0.2353 0.057 Uiso 1 1 calc R . .
C47 C 0.8438(5) 0.9028(3) 0.3357(3) 0.0460(14) Uani 1 1 d . . .
H47 H 0.7916 0.9399 0.3213 0.055 Uiso 1 1 calc R . .
C48 C 0.8461(4) 0.8853(3) 0.4075(3) 0.0391(14) Uani 1 1 d . . .
H48 H 0.7961 0.9106 0.4425 0.047 Uiso 1 1 calc R . .
C49 C 0.3741(4) 0.6421(3) 0.9767(3) 0.0331(13) Uani 1 1 d . . .
C50 C 0.2738(4) 0.6192(3) 0.9273(3) 0.0419(14) Uani 1 1 d . . .
H50 H 0.2845 0.6142 0.8753 0.050 Uiso 1 1 calc R . .
C51 C 0.1587(5) 0.6035(3) 0.9517(3) 0.0543(16) Uani 1 1 d . . .
H51 H 0.0900 0.5876 0.9170 0.065 Uiso 1 1 calc R . .
C52 C 0.1439(5) 0.6110(3) 1.0268(4) 0.0630(18) Uani 1 1 d . . .
H52 H 0.0642 0.6007 1.0440 0.076 Uiso 1 1 calc R . .
C53 C 0.2408(6) 0.6330(3) 1.0764(3) 0.0605(17) Uani 1 1 d . . .
H53 H 0.2292 0.6370 1.1283 0.073 Uiso 1 1 calc R . .
C54 C 0.3571(5) 0.6496(3) 1.0523(3) 0.0484(15) Uani 1 1 d . . .
H54 H 0.4251 0.6660 1.0874 0.058 Uiso 1 1 calc R . .
C55 C 0.6349(4) 0.6666(3) 1.0171(3) 0.0334(13) Uani 1 1 d . . .
C56 C 0.6478(4) 0.7314(3) 1.0755(3) 0.0471(15) Uani 1 1 d . . .
H56 H 0.5984 0.7742 1.0748 0.057 Uiso 1 1 calc R . .
C57 C 0.7312(5) 0.7342(4) 1.1343(3) 0.0620(17) Uani 1 1 d . . .
H57 H 0.7396 0.7787 1.1740 0.074 Uiso 1 1 calc R . .
C58 C 0.8017(5) 0.6729(4) 1.1353(3) 0.0628(18) Uani 1 1 d . . .
H58 H 0.8596 0.6754 1.1760 0.075 Uiso 1 1 calc R . .
C59 C 0.7912(5) 0.6081(4) 1.0794(4) 0.0562(17) Uani 1 1 d . . .
H59 H 0.8405 0.5654 1.0815 0.067 Uiso 1 1 calc R . .
C60 C 0.7080(4) 0.6049(3) 1.0194(3) 0.0438(14) Uani 1 1 d . . .
H60 H 0.7011 0.5603 0.9797 0.053 Uiso 1 1 calc R . .
C61 C 0.5426(4) 0.5894(3) 0.8676(3) 0.0359(13) Uani 1 1 d . . .
C62 C 0.4920(5) 0.5085(4) 0.8653(3) 0.0515(15) Uani 1 1 d . . .
H62 H 0.4434 0.4929 0.9043 0.062 Uiso 1 1 calc R . .
C63 C 0.5113(5) 0.4505(4) 0.8075(3) 0.0590(17) Uani 1 1 d . . .
H63 H 0.4758 0.3949 0.8067 0.071 Uiso 1 1 calc R . .
C64 C 0.5802(5) 0.4709(4) 0.7511(3) 0.0561(17) Uani 1 1 d . . .
H64 H 0.5925 0.4301 0.7109 0.067 Uiso 1 1 calc R . .
C65 C 0.6317(5) 0.5508(4) 0.7527(3) 0.0555(16) Uani 1 1 d . . .
H65 H 0.6813 0.5652 0.7139 0.067 Uiso 1 1 calc R . .
C66 C 0.6126(4) 0.6106(3) 0.8099(3) 0.0481(15) Uani 1 1 d . . .
H66 H 0.6473 0.6663 0.8099 0.058 Uiso 1 1 calc R . .
C67 C 0.5427(4) 0.7623(3) 0.9113(2) 0.0326(13) Uani 1 1 d . . .
C68 C 0.6571(4) 0.8090(3) 0.9199(3) 0.0420(14) Uani 1 1 d . . .
H68 H 0.7219 0.7921 0.9475 0.050 Uiso 1 1 calc R . .
C69 C 0.6765(5) 0.8800(3) 0.8882(3) 0.0470(15) Uani 1 1 d . . .
H69 H 0.7549 0.9122 0.8942 0.056 Uiso 1 1 calc R . .
C70 C 0.5839(6) 0.9047(3) 0.8482(3) 0.0498(15) Uani 1 1 d . . .
H70 H 0.5979 0.9534 0.8258 0.060 Uiso 1 1 calc R . .
C71 C 0.4711(6) 0.8585(4) 0.8409(3) 0.0596(17) Uani 1 1 d . . .
H71 H 0.4064 0.8760 0.8135 0.072 Uiso 1 1 calc R . .
C72 C 0.4489(5) 0.7877(3) 0.8720(3) 0.0472(15) Uani 1 1 d . . .
H72 H 0.3697 0.7565 0.8665 0.057 Uiso 1 1 calc R . .
N1 N -0.0534(5) 0.7317(3) 0.8988(3) 0.0815(18) Uani 1 1 d . . .
N2 N -0.1200(4) 0.7717(3) 0.7600(3) 0.0744(17) Uani 1 1 d . . .
N3 N 0.4917(5) 0.8629(4) 0.4049(3) 0.0831(19) Uani 1 1 d . . .
N4 N 0.5705(4) 0.7305(3) 0.3222(3) 0.0708(16) Uani 1 1 d . . .
O1 O -0.0809(4) 0.7032(3) 0.9497(3) 0.0979(17) Uani 1 1 d . . .
O2 O -0.2152(4) 0.7617(3) 0.7341(2) 0.0965(16) Uani 1 1 d . . .
O3 O 0.5350(4) 0.9151(3) 0.4470(3) 0.0976(17) Uani 1 1 d . . .
O4 O 0.6615(4) 0.7078(2) 0.3152(2) 0.0779(13) Uani 1 1 d . . .
P1 P 0.93389(11) 0.81186(8) 0.52271(7) 0.0345(4) Uani 1 1 d . . .
P2 P 0.52293(11) 0.66559(8) 0.94397(7) 0.0342(4) Uani 1 1 d . . .
S1 S 0.13070(13) 0.88144(10) 0.85440(9) 0.0707(5) Uani 1 1 d . . .
S2 S 0.13798(12) 0.69946(9) 0.77230(7) 0.0486(4) Uani 1 1 d . . .
S3 S 0.33558(13) 0.79712(11) 0.24543(8) 0.0700(5) Uani 1 1 d . . .
S4 S 0.29952(12) 0.69662(9) 0.38501(8) 0.0601(5) Uani 1 1 d . . .
Co1 Co -0.00754(7) 0.76744(5) 0.82438(4) 0.0575(3) Uani 1 1 d . . .
Co2 Co 0.45310(6) 0.77899(5) 0.34495(4) 0.0536(3) Uani 1 1 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
C1 C6 1.374(7) . ?
C1 C2 1.374(7) . ?
C1 S1 1.760(6) . ?
C2 C3 1.369(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.350(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.352(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.381(7) . ?
C7 C8 1.382(6) . ?
C7 S2 1.745(6) . ?
C8 C9 1.384(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.343(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.377(7) . ?
C13 C18 1.394(7) . ?
C13 S3 1.748(6) . ?
C14 C15 1.378(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.362(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.370(6) . ?
C19 C24 1.377(7) . ?
C19 S4 1.757(5) . ?
C20 C21 1.371(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.366(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.368(6) . ?
C25 C26 1.391(6) . ?
C25 P1 1.783(4) . ?
C26 C27 1.374(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.366(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.360(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.378(6) . ?
C31 C36 1.379(6) . ?
C31 P1 1.774(5) . ?
C32 C33 1.380(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.376(6) . ?
C37 C38 1.379(6) . ?
C37 P1 1.784(5) . ?
C38 C39 1.369(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.359(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.365(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.383(6) . ?
C43 C44 1.385(5) . ?
C43 P1 1.779(5) . ?
C44 C45 1.373(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.368(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.363(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.374(6) . ?
C49 C54 1.383(6) . ?
C49 P2 1.787(5) . ?
C50 C51 1.370(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.348(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.386(6) . ?
C55 C56 1.388(6) . ?
C55 P2 1.773(5) . ?
C56 C57 1.371(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.359(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.359(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.377(6) . ?
C61 C66 1.386(6) . ?
C61 P2 1.782(5) . ?
C62 C63 1.364(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.356(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.375(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.376(6) . ?
C67 C68 1.384(6) . ?
C67 P2 1.774(5) . ?
C68 C69 1.374(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.367(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.366(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.369(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
N1 O1 1.130(5) . ?
N1 Co1 1.624(6) . ?
N2 O2 1.116(5) . ?
N2 Co1 1.684(6) . ?
N3 O3 1.112(5) . ?
N3 Co2 1.637(6) . ?
N4 O4 1.124(4) . ?
N4 Co2 1.650(5) . ?
S1 Co1 2.2544(19) . ?
S2 Co1 2.2479(14) . ?
S3 Co2 2.2569(17) . ?
S4 Co2 2.2467(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
C6 C1 C2 117.4(6) . . ?
C6 C1 S1 118.0(6) . . ?
C2 C1 S1 124.5(5) . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.4(7) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 116.8(5) . . ?
C12 C7 S2 124.2(4) . . ?
C8 C7 S2 119.0(5) . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 118.7(7) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 121.1(7) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 121.3(5) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C18 117.4(6) . . ?
C14 C13 S3 123.8(5) . . ?
C18 C13 S3 118.8(6) . . ?
C13 C14 C15 121.3(6) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.6(7) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 121.6(6) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C20 C19 C24 116.3(5) . . ?
C20 C19 S4 120.2(5) . . ?
C24 C19 S4 123.4(5) . . ?
C21 C20 C19 122.4(5) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 118.0(6) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 121.5(5) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C30 C25 C26 118.7(4) . . ?
C30 C25 P1 122.0(4) . . ?
C26 C25 P1 119.3(4) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.5(5) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C36 118.1(5) . . ?
C32 C31 P1 118.8(4) . . ?
C36 C31 P1 123.1(4) . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.6(6) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 121.4(5) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C42 C37 C38 119.5(5) . . ?
C42 C37 P1 121.2(4) . . ?
C38 C37 P1 119.3(4) . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 120.4(6) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 119.3(5) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C48 C43 C44 118.8(4) . . ?
C48 C43 P1 121.4(4) . . ?
C44 C43 P1 119.7(4) . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.6(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.2(4) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C50 C49 C54 118.8(4) . . ?
C50 C49 P2 120.5(4) . . ?
C54 C49 P2 120.7(4) . . ?
C51 C50 C49 121.2(5) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 119.1(5) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 120.3(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 119.7(5) . . ?
C53 C54 H54 120.1 . . ?
C49 C54 H54 120.1 . . ?
C60 C55 C56 118.7(5) . . ?
C60 C55 P2 123.1(4) . . ?
C56 C55 P2 118.2(4) . . ?
C57 C56 C55 120.5(5) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C58 C57 C56 119.7(5) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 121.5(6) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C60 119.4(5) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C55 C60 C59 120.2(5) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C66 118.8(5) . . ?
C62 C61 P2 121.2(4) . . ?
C66 C61 P2 120.0(4) . . ?
C63 C62 C61 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 121.1(6) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 119.2(5) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C64 C65 C66 120.9(5) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C61 119.6(5) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
C72 C67 C68 119.8(5) . . ?
C72 C67 P2 120.8(4) . . ?
C68 C67 P2 119.1(4) . . ?
C69 C68 C67 119.7(5) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C70 C69 C68 120.6(5) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 119.2(5) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C70 C71 C72 121.5(5) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C67 119.2(5) . . ?
C71 C72 H72 120.4 . . ?
C67 C72 H72 120.4 . . ?
O1 N1 Co1 175.9(5) . . ?
O2 N2 Co1 156.9(5) . . ?
O3 N3 Co2 168.8(6) . . ?
O4 N4 Co2 168.1(5) . . ?
C31 P1 C43 108.7(2) . . ?
C31 P1 C25 110.5(2) . . ?
C43 P1 C25 108.9(2) . . ?
C31 P1 C37 111.6(2) . . ?
C43 P1 C37 109.0(2) . . ?
C25 P1 C37 108.1(2) . . ?
C55 P2 C67 109.1(2) . . ?
C55 P2 C61 110.3(2) . . ?
C67 P2 C61 107.2(2) . . ?
C55 P2 C49 109.4(2) . . ?
C67 P2 C49 112.1(2) . . ?
C61 P2 C49 108.8(2) . . ?
C1 S1 Co1 109.5(2) . . ?
C7 S2 Co1 109.21(19) . . ?
C13 S3 Co2 109.0(2) . . ?
C19 S4 Co2 105.08(17) . . ?
N1 Co1 N2 114.7(3) . . ?
N1 Co1 S2 111.84(17) . . ?
N2 Co1 S2 110.30(17) . . ?
N1 Co1 S1 110.8(2) . . ?
N2 Co1 S1 116.67(18) . . ?
S2 Co1 S1 89.95(6) . . ?
N3 Co2 N4 112.9(3) . . ?
N3 Co2 S4 110.89(19) . . ?
N4 Co2 S4 112.57(18) . . ?
N3 Co2 S3 113.7(2) . . ?
N4 Co2 S3 113.29(16) . . ?
S4 Co2 S3 91.68(7) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.059
