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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc27mwf6
_database_code_depnum_ccdc_archive 'CCDC 2074688'
loop_
_audit_author_name
_audit_author_address
'Wei Lv'
;Nanjing University
China
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 Cl3 Co N P'
_chemical_formula_weight         557.80

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

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

_cell_length_a                   17.5892(2)
_cell_length_b                   17.5892(2)
_cell_length_c                   17.5892(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5441.75(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             2328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    0.999
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_T_max  0.7213
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42768
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.005
_diffrn_reflns_theta_max         25.977
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1795
_reflns_number_gt                1494
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0782P)²+12.0233P] 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         1795
_refine_ls_number_parameters     149
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1565
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.058
_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
Co1 Co 0.80740(3) 0.30740(3) 0.19260(3) 0.0438(3) Uani 1 3 d S T P . .
N1 N 0.61439(18) 0.11439(18) 0.38561(18) 0.0497(13) Uani 1 3 d DS TU P . .
P1 P 0.88540(5) 0.38540(5) 0.11460(5) 0.0336(4) Uani 1 3 d S T P . .
Cl1 Cl 0.87916(9) 0.20400(7) 0.21570(8) 0.0772(5) Uani 1 1 d . . . . .
C1 C 0.9251(2) 0.3369(2) 0.0320(2) 0.0388(8) Uani 1 1 d . . . . .
C2 C 0.9993(2) 0.3482(2) 0.0078(2) 0.0466(9) Uani 1 1 d . . . . .
H2 H 1.030881 0.381455 0.034172 0.056 Uiso 1 1 calc R U . . .
C3 C 1.0265(3) 0.3101(3) -0.0554(3) 0.0594(11) Uani 1 1 d . . . . .
H3 H 1.076788 0.316623 -0.070384 0.071 Uiso 1 1 calc R U . . .
C4 C 0.9798(3) 0.2628(3) -0.0959(3) 0.0724(14) Uani 1 1 d . . . . .
H4 H 0.998005 0.237973 -0.138841 0.087 Uiso 1 1 calc R U . . .
C5 C 0.9051(4) 0.2522(3) -0.0727(3) 0.0794(16) Uani 1 1 d . . . . .
H5 H 0.873129 0.220493 -0.100526 0.095 Uiso 1 1 calc R U . . .
C6 C 0.8779(3) 0.2884(3) -0.0084(3) 0.0623(12) Uani 1 1 d . . . . .
H6 H 0.828205 0.280300 0.007687 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6602(8) 0.1046(9) 0.3154(6) 0.077(3) Uani 0.3333 1 d D U P A -1
H7A H 0.663359 0.050924 0.303097 0.092 Uiso 0.3333 1 calc R U P A -1
H7B H 0.711432 0.122935 0.324421 0.092 Uiso 0.3333 1 calc R U P A -1
C8 C 0.6261(12) 0.1474(11) 0.2478(10) 0.089(4) Uani 0.3333 1 d D U P A -1
H8A H 0.580841 0.121845 0.231127 0.133 Uiso 0.3333 1 calc R U P A -1
H8B H 0.662302 0.148816 0.207036 0.133 Uiso 0.3333 1 calc R U P A -1
H8C H 0.613695 0.198328 0.262978 0.133 Uiso 0.3333 1 calc R U P A -1
C9 C 0.5958(8) 0.1966(5) 0.3956(9) 0.072(2) Uani 0.3333 1 d D U P A -1
H9A H 0.560533 0.200985 0.437776 0.087 Uiso 0.3333 1 calc R U P A -1
H9B H 0.569169 0.213543 0.350334 0.087 Uiso 0.3333 1 calc R U P A -1
C10 C 0.6616(10) 0.2517(9) 0.4100(9) 0.069(3) Uani 0.3333 1 d D U P A -1
H10A H 0.681097 0.243935 0.460381 0.104 Uiso 0.3333 1 calc R U P A -1
H10B H 0.643801 0.303024 0.405052 0.104 Uiso 0.3333 1 calc R U P A -1
H10C H 0.701232 0.242575 0.373568 0.104 Uiso 0.3333 1 calc R U P A -1
C11 C 0.5399(6) 0.0748(7) 0.3754(8) 0.071(2) Uani 0.3333 1 d D U P A -1
H11A H 0.514424 0.093933 0.330322 0.085 Uiso 0.3333 1 calc R U P A -1
H11B H 0.507431 0.084121 0.418956 0.085 Uiso 0.3333 1 calc R U P A -1
C12 C 0.5551(12) -0.0107(8) 0.3671(10) 0.075(3) Uani 0.3333 1 d D U P A -1
H12A H 0.604608 -0.018347 0.345314 0.112 Uiso 0.3333 1 calc R U P A -1
H12B H 0.517331 -0.032864 0.334565 0.112 Uiso 0.3333 1 calc R U P A -1
H12C H 0.553038 -0.034391 0.416213 0.112 Uiso 0.3333 1 calc R U P A -1
C13 C 0.6542(8) 0.0850(9) 0.4526(6) 0.078(2) Uani 0.3333 1 d D U P A -1
H13A H 0.699641 0.115358 0.460010 0.093 Uiso 0.3333 1 calc R U P A -1
H13B H 0.670703 0.033565 0.441288 0.093 Uiso 0.3333 1 calc R U P A -1
C14 C 0.6112(11) 0.0831(11) 0.5275(8) 0.078(4) Uani 0.3333 1 d D U P A -1
H14A H 0.559157 0.097178 0.518933 0.117 Uiso 0.3333 1 calc R U P A -1
H14B H 0.634025 0.118127 0.562517 0.117 Uiso 0.3333 1 calc R U P A -1
H14C H 0.613147 0.032648 0.548337 0.117 Uiso 0.3333 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2508(12) 11_556 ?
Co1 Cl1 2.2508(12) 8_645 ?
Co1 Cl1 2.2508(12) . ?
Co1 P1 2.3763(16) . ?
N1 C13 1.466(8) . ?
N1 C7 1.485(8) . ?
N1 C9 1.493(8) . ?
N1 C11 1.494(8) . ?
P1 C1 1.823(4) . ?
P1 C1 1.823(4) 8_645 ?
P1 C1 1.823(4) 11_556 ?
C1 C6 1.385(6) . ?
C1 C2 1.388(5) . ?
C2 C3 1.383(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.529(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.531(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.535(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.519(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl1 114.11(4) 11_556 8_645 ?
Cl1 Co1 Cl1 114.11(4) 11_556 . ?
Cl1 Co1 Cl1 114.12(4) 8_645 . ?
Cl1 Co1 P1 104.30(5) 11_556 . ?
Cl1 Co1 P1 104.30(5) 8_645 . ?
Cl1 Co1 P1 104.30(5) . . ?
C13 N1 C7 111.6(8) . . ?
C13 N1 C9 110.6(8) . . ?
C7 N1 C9 109.2(8) . . ?
C13 N1 C11 110.6(8) . . ?
C7 N1 C11 108.8(8) . . ?
C9 N1 C11 105.8(7) . . ?
C1 P1 C1 104.30(13) . 8_645 ?
C1 P1 C1 104.31(13) . 11_556 ?
C1 P1 C1 104.31(13) 8_645 11_556 ?
C1 P1 Co1 114.24(12) . . ?
C1 P1 Co1 114.24(12) 8_645 . ?
C1 P1 Co1 114.24(12) 11_556 . ?
C6 C1 C2 119.6(4) . . ?
C6 C1 P1 117.9(3) . . ?
C2 C1 P1 122.5(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N1 C7 C8 112.1(12) . . ?
N1 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 117.8(11) . . ?
N1 C9 H9A 107.9 . . ?
C10 C9 H9A 107.9 . . ?
N1 C9 H9B 107.9 . . ?
C10 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 108.3(11) . . ?
N1 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
N1 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 117.8(12) . . ?
N1 C13 H13A 107.9 . . ?
C14 C13 H13A 107.9 . . ?
N1 C13 H13B 107.9 . . ?
C14 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         0.965
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc27mxvn
_database_code_depnum_ccdc_archive 'CCDC 2074732'
loop_
_audit_author_name
_audit_author_address
'Wei Lv'
;Nanjing University
China
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 Br3 Co N P'
_chemical_formula_weight         691.18

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

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

_cell_length_a                   17.86950(10)
_cell_length_b                   17.86950(10)
_cell_length_c                   17.86950(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5706.07(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9283
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.86

_exptl_crystal_description       block
_exptl_crystal_colour            cyan
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             2760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    4.873
_shelx_estimated_absorpt_T_min   0.296
_shelx_estimated_absorpt_T_max   0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2962
_exptl_absorpt_correction_T_max  0.3423
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45367
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         25.974
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1869
_reflns_number_gt                1476
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0639P)²+49.3736P] 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         1869
_refine_ls_number_parameters     149
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.049
_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
Co1 Co 0.80921(5) 0.30921(5) 0.19079(5) 0.0400(4) Uani 1 3 d S T P . .
N1 N 0.6135(3) 0.1135(3) 0.3865(3) 0.054(2) Uani 1 3 d DS TU P . .
P1 P 0.88587(9) 0.38587(9) 0.11413(9) 0.0331(6) Uani 1 3 d S T P . .
Br1 Br 0.88160(7) 0.19971(5) 0.21420(6) 0.0738(4) Uani 1 1 d . . . . .
C1 C 0.9257(4) 0.3384(4) 0.0330(4) 0.0391(15) Uani 1 1 d . . . . .
C2 C 0.9984(4) 0.3499(4) 0.0097(4) 0.0456(17) Uani 1 1 d . . . . .
H2 H 1.029366 0.382289 0.036189 0.055 Uiso 1 1 calc R U . . .
C3 C 1.0255(5) 0.3134(5) -0.0533(5) 0.060(2) Uani 1 1 d . . . . .
H3 H 1.074633 0.321092 -0.068543 0.072 Uiso 1 1 calc R U . . .
C4 C 0.9804(6) 0.2663(6) -0.0928(5) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.998724 0.241637 -0.134820 0.089 Uiso 1 1 calc R U . . .
C5 C 0.9069(6) 0.2554(7) -0.0700(5) 0.083(3) Uani 1 1 d . . . . .
H5 H 0.875619 0.224388 -0.097666 0.099 Uiso 1 1 calc R U . . .
C6 C 0.8802(5) 0.2901(5) -0.0068(5) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.831490 0.281208 0.009135 0.077 Uiso 1 1 calc R U . . .
C7 C 0.6554(12) 0.1040(12) 0.3160(8) 0.067(3) Uani 0.3333 1 d D U P A -1
H7A H 0.657791 0.051009 0.304464 0.080 Uiso 0.3333 1 calc R U P A -1
H7B H 0.706218 0.121309 0.323809 0.080 Uiso 0.3333 1 calc R U P A -1
C8 C 0.6230(18) 0.1449(17) 0.2482(15) 0.073(5) Uani 0.3333 1 d D U P A -1
H8A H 0.575037 0.124108 0.235905 0.110 Uiso 0.3333 1 calc R U P A -1
H8B H 0.656222 0.139336 0.206349 0.110 Uiso 0.3333 1 calc R U P A -1
H8C H 0.617431 0.197114 0.259765 0.110 Uiso 0.3333 1 calc R U P A -1
C9 C 0.6001(11) 0.1944(6) 0.3991(13) 0.064(3) Uani 0.3333 1 d D U P A -1
H9A H 0.569417 0.198628 0.443697 0.077 Uiso 0.3333 1 calc R U P A -1
H9B H 0.569838 0.212054 0.357631 0.077 Uiso 0.3333 1 calc R U P A -1
C10 C 0.6647(15) 0.2496(16) 0.4080(17) 0.066(5) Uani 0.3333 1 d D U P A -1
H10A H 0.690616 0.239510 0.453999 0.099 Uiso 0.3333 1 calc R U P A -1
H10B H 0.645442 0.299713 0.408930 0.099 Uiso 0.3333 1 calc R U P A -1
H10C H 0.698678 0.244174 0.366766 0.099 Uiso 0.3333 1 calc R U P A -1
C11 C 0.5389(8) 0.0780(10) 0.3781(13) 0.064(3) Uani 0.3333 1 d D U P A -1
H11A H 0.512849 0.100832 0.336355 0.077 Uiso 0.3333 1 calc R U P A -1
H11B H 0.509693 0.086910 0.422996 0.077 Uiso 0.3333 1 calc R U P A -1
C12 C 0.5455(17) -0.0062(11) 0.3648(17) 0.067(4) Uani 0.3333 1 d D U P A -1
H12A H 0.504889 -0.022641 0.333751 0.100 Uiso 0.3333 1 calc R U P A -1
H12B H 0.543562 -0.031975 0.411941 0.100 Uiso 0.3333 1 calc R U P A -1
H12C H 0.592172 -0.016913 0.340481 0.100 Uiso 0.3333 1 calc R U P A -1
C13 C 0.6547(11) 0.0810(13) 0.4494(8) 0.066(3) Uani 0.3333 1 d D U P A -1
H13A H 0.699638 0.110379 0.457172 0.079 Uiso 0.3333 1 calc R U P A -1
H13B H 0.670320 0.030926 0.435336 0.079 Uiso 0.3333 1 calc R U P A -1
C14 C 0.6130(17) 0.0759(18) 0.5237(12) 0.070(5) Uani 0.3333 1 d D U P A -1
H14A H 0.598455 0.024984 0.532708 0.105 Uiso 0.3333 1 calc R U P A -1
H14B H 0.569178 0.106967 0.521849 0.105 Uiso 0.3333 1 calc R U P A -1
H14C H 0.645076 0.092643 0.563450 0.105 Uiso 0.3333 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.373(3) . ?
Co1 Br1 2.3827(10) 11_556 ?
Co1 Br1 2.3827(10) 8_645 ?
Co1 Br1 2.3827(10) . ?
N1 C13 1.463(9) . ?
N1 C7 1.476(9) . ?
N1 C11 1.482(9) . ?
N1 C9 1.483(9) . ?
P1 C1 1.824(7) 8_645 ?
P1 C1 1.824(7) 11_556 ?
P1 C1 1.824(7) . ?
C1 C2 1.380(10) . ?
C1 C6 1.382(11) . ?
C2 C3 1.387(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.529(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.527(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.529(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.526(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 Br1 105.19(5) . 11_556 ?
P1 Co1 Br1 105.19(5) . 8_645 ?
Br1 Co1 Br1 113.39(4) 11_556 8_645 ?
P1 Co1 Br1 105.19(5) . . ?
Br1 Co1 Br1 113.39(4) 11_556 . ?
Br1 Co1 Br1 113.39(4) 8_645 . ?
C13 N1 C7 110.8(10) . . ?
C13 N1 C11 111.1(11) . . ?
C7 N1 C11 108.7(10) . . ?
C13 N1 C9 110.6(11) . . ?
C7 N1 C9 108.8(11) . . ?
C11 N1 C9 106.7(10) . . ?
C1 P1 C1 103.9(3) 8_645 11_556 ?
C1 P1 C1 103.9(3) 8_645 . ?
C1 P1 C1 103.9(3) 11_556 . ?
C1 P1 Co1 114.6(2) 8_645 . ?
C1 P1 Co1 114.6(2) 11_556 . ?
C1 P1 Co1 114.6(2) . . ?
C2 C1 C6 119.4(7) . . ?
C2 C1 P1 122.6(6) . . ?
C6 C1 P1 118.0(6) . . ?
C1 C2 C3 120.2(8) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.3(8) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.6(8) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.4(9) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.0(9) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N1 C7 C8 115.5(18) . . ?
N1 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 121.6(18) . . ?
N1 C9 H9A 106.9 . . ?
C10 C9 H9A 106.9 . . ?
N1 C9 H9B 106.9 . . ?
C10 C9 H9B 106.9 . . ?
H9A C9 H9B 106.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 111.6(16) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 116.5(17) . . ?
N1 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         2.373
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.117



