# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
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data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2144913'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        'compound 1'
_chemical_formula_moiety         'C21 H24 Co N9 P S, Cl4 Co, C2 H3 N'
_chemical_formula_sum            'C23 H27 Cl4 Co2 N10 P S'
_chemical_formula_weight         766.23
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.6275(3)
_cell_length_b                   13.1662(4)
_cell_length_c                   21.7874(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3048.58(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.732
_cell_measurement_theta_min      2.426
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.7691
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0697 before and 0.0313 after correction.
The Ratio of minimum to maximum transmission is 0.7712.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.037
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25341
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.750
_diffrn_reflns_theta_min         2.463
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7705
_reflns_number_total             7899
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 3349 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+0.4442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0438
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C19(H19), C18(H18), C6(H6), C5(H5), C16(H16), C15(H15),
 C14(H14), C13(H13), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52034(2) 0.40788(2) 0.86486(2) 0.01086(5) Uani 1 1 d . . . . .
Co2 Co 0.98841(2) 0.69533(2) 0.66607(2) 0.01323(5) Uani 1 1 d . . . . .
S1 S 0.46940(5) 0.34859(4) 0.62763(2) 0.02300(10) Uani 1 1 d . . . . .
Cl2 Cl 0.89052(5) 0.84900(3) 0.67622(2) 0.01818(9) Uani 1 1 d . . . . .
Cl3 Cl 1.17158(4) 0.70792(4) 0.61423(2) 0.02238(10) Uani 1 1 d . . . . .
Cl4 Cl 1.03023(5) 0.63670(3) 0.76273(2) 0.02040(9) Uani 1 1 d . . . . .
Cl1 Cl 0.86011(5) 0.57811(3) 0.61957(2) 0.02177(10) Uani 1 1 d . . . . .
P1 P 0.48545(5) 0.36989(3) 0.71424(2) 0.01390(8) Uani 1 1 d . . . . .
N9 N 0.54284(14) 0.29026(11) 0.92805(7) 0.0143(3) Uani 1 1 d . . . . .
N6 N 0.44899(14) 0.27781(11) 0.81696(7) 0.0142(3) Uani 1 1 d . . . . .
N3 N 0.41480(16) 0.27864(12) 0.75626(7) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.42389(15) 0.48172(12) 0.73857(7) 0.0145(3) Uani 1 1 d . . . . .
N5 N 0.40633(14) 0.48853(11) 0.80125(6) 0.0124(3) Uani 1 1 d . . . . .
N8 N 0.37904(14) 0.47595(11) 0.92109(7) 0.0132(3) Uani 1 1 d . . . . .
N1 N 0.63651(15) 0.37254(13) 0.73826(7) 0.0177(3) Uani 1 1 d . . . . .
N4 N 0.65670(15) 0.41728(12) 0.79436(7) 0.0154(3) Uani 1 1 d . . . . .
N7 N 0.66234(15) 0.50188(12) 0.90337(7) 0.0145(3) Uani 1 1 d . . . . .
N10 N 1.04100(18) 0.80786(13) 0.93315(9) 0.0261(4) Uani 1 1 d . . . . .
C21 C 0.60971(19) 0.29110(15) 0.97989(8) 0.0177(3) Uani 1 1 d . . . . .
H21 H 0.6601 0.3488 0.9889 0.021 Uiso 1 1 calc R U . . .
C20 C 0.6081(2) 0.21050(16) 1.02111(8) 0.0217(4) Uani 1 1 d . . . . .
H20 H 0.6580 0.2123 1.0573 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5330(2) 0.12820(15) 1.00857(9) 0.0251(4) Uani 1 1 d . . . . .
H19 H 0.5280 0.0736 1.0369 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4646(2) 0.12502(15) 0.95445(9) 0.0237(4) Uani 1 1 d . . . . .
H18 H 0.4125 0.0685 0.9450 0.028 Uiso 1 1 calc R U . . .
C17 C 0.47410(18) 0.20691(13) 0.91431(8) 0.0161(3) Uani 1 1 d . . . . .
C6 C 0.41822(18) 0.20411(14) 0.85276(8) 0.0165(3) Uani 1 1 d . . . . .
H6 H 0.3630 0.1514 0.8402 0.020 Uiso 1 1 calc R U . . .
C3 C 0.33728(19) 0.19676(14) 0.73157(9) 0.0199(4) Uani 1 1 d . . . . .
H3A H 0.3809 0.1318 0.7369 0.030 Uiso 1 1 calc R U . . .
H3B H 0.3222 0.2087 0.6878 0.030 Uiso 1 1 calc R U . . .
H3C H 0.2567 0.1948 0.7534 0.030 Uiso 1 1 calc R U . . .
C5 C 0.32327(17) 0.54910(13) 0.82427(8) 0.0142(3) Uani 1 1 d . . . . .
H5 H 0.2736 0.5926 0.7993 0.017 Uiso 1 1 calc R U . . .
C12 C 0.31015(17) 0.54663(13) 0.89111(8) 0.0133(3) Uani 1 1 d . . . . .
C16 C 0.36278(18) 0.46668(14) 0.98170(8) 0.0157(3) Uani 1 1 d . . . . .
H16 H 0.4078 0.4151 1.0028 0.019 Uiso 1 1 calc R U . . .
C15 C 0.28257(19) 0.52948(15) 1.01520(8) 0.0183(4) Uani 1 1 d . . . . .
H15 H 0.2727 0.5206 1.0582 0.022 Uiso 1 1 calc R U . . .
C14 C 0.21750(19) 0.60529(15) 0.98439(9) 0.0193(4) Uani 1 1 d . . . . .
H14 H 0.1656 0.6515 1.0064 0.023 Uiso 1 1 calc R U . . .
C13 C 0.22914(18) 0.61287(14) 0.92112(9) 0.0176(4) Uani 1 1 d . . . . .
H13 H 0.1827 0.6623 0.8988 0.021 Uiso 1 1 calc R U . . .
C2 C 0.34644(19) 0.54723(14) 0.69910(8) 0.0175(4) Uani 1 1 d . . . . .
H2A H 0.2573 0.5317 0.7057 0.026 Uiso 1 1 calc R U . . .
H2B H 0.3681 0.5351 0.6560 0.026 Uiso 1 1 calc R U . . .
H2C H 0.3623 0.6186 0.7093 0.026 Uiso 1 1 calc R U . . .
C4 C 0.76667(17) 0.44637(14) 0.81186(8) 0.0158(3) Uani 1 1 d . . . . .
H4 H 0.8399 0.4350 0.7878 0.019 Uiso 1 1 calc R U . . .
C7 C 0.77145(17) 0.49806(14) 0.87131(8) 0.0150(3) Uani 1 1 d . . . . .
C8 C 0.88066(18) 0.54484(16) 0.89176(9) 0.0202(4) Uani 1 1 d . . . . .
H8 H 0.9564 0.5402 0.8688 0.024 Uiso 1 1 calc R U . . .
C9 C 0.87683(19) 0.59857(16) 0.94664(9) 0.0226(4) Uani 1 1 d . . . . .
H9 H 0.9501 0.6320 0.9614 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7661(2) 0.60309(16) 0.97955(10) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.7619 0.6390 1.0173 0.026 Uiso 1 1 calc R U . . .
C11 C 0.66080(19) 0.55375(15) 0.95612(9) 0.0197(4) Uani 1 1 d . . . . .
H11 H 0.5843 0.5571 0.9786 0.024 Uiso 1 1 calc R U . . .
C1 C 0.74428(19) 0.34814(16) 0.69932(9) 0.0217(4) Uani 1 1 d . . . . .
H1A H 0.7853 0.4111 0.6861 0.033 Uiso 1 1 calc R U . . .
H1B H 0.7155 0.3103 0.6632 0.033 Uiso 1 1 calc R U . . .
H1C H 0.8043 0.3066 0.7225 0.033 Uiso 1 1 calc R U . . .
C22 C 0.9200(2) 0.87561(17) 0.83797(10) 0.0252(4) Uani 1 1 d . . . . .
H22A H 0.9422 0.8348 0.8020 0.038 Uiso 1 1 calc R U . . .
H22B H 0.9426 0.9467 0.8306 0.038 Uiso 1 1 calc R U . . .
H22C H 0.8293 0.8706 0.8455 0.038 Uiso 1 1 calc R U . . .
C23 C 0.98848(19) 0.83800(14) 0.89153(9) 0.0198(4) 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
Co1 N9 2.0857(15) . ?
Co1 N6 2.1440(15) . ?
Co1 N5 2.1253(15) . ?
Co1 N8 2.1351(15) . ?
Co1 N4 2.1154(15) . ?
Co1 N7 2.1244(16) . ?
Co2 Cl2 2.2858(5) . ?
Co2 Cl3 2.2566(5) . ?
Co2 Cl4 2.2866(5) . ?
Co2 Cl1 2.2951(5) . ?
S1 P1 1.9153(6) . ?
P1 N3 1.6869(16) . ?
P1 N2 1.6962(16) . ?
P1 N1 1.6889(17) . ?
N9 C21 1.335(2) . ?
N9 C17 1.352(2) . ?
N6 N3 1.372(2) . ?
N6 C6 1.287(2) . ?
N3 C3 1.460(2) . ?
N2 N5 1.381(2) . ?
N2 C2 1.470(2) . ?
N5 C5 1.291(2) . ?
N8 C12 1.352(2) . ?
N8 C16 1.338(2) . ?
N1 N4 1.374(2) . ?
N1 C1 1.461(2) . ?
N4 C4 1.288(2) . ?
N7 C7 1.355(2) . ?
N7 C11 1.337(2) . ?
N10 C23 1.136(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.373(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.392(3) . ?
C17 C6 1.467(3) . ?
C6 H6 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C12 1.463(2) . ?
C12 C13 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.394(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C7 1.464(3) . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 H11 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.462(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
N9 Co1 N6 76.63(6) . . ?
N9 Co1 N5 150.08(6) . . ?
N9 Co1 N8 90.78(6) . . ?
N9 Co1 N4 116.37(6) . . ?
N9 Co1 N7 95.19(6) . . ?
N5 Co1 N6 83.10(6) . . ?
N5 Co1 N8 76.32(6) . . ?
N8 Co1 N6 111.46(6) . . ?
N4 Co1 N6 86.31(6) . . ?
N4 Co1 N5 83.56(6) . . ?
N4 Co1 N8 150.91(6) . . ?
N4 Co1 N7 76.47(6) . . ?
N7 Co1 N6 155.34(6) . . ?
N7 Co1 N5 111.80(6) . . ?
N7 Co1 N8 91.63(6) . . ?
Cl2 Co2 Cl4 107.346(18) . . ?
Cl2 Co2 Cl1 111.56(2) . . ?
Cl3 Co2 Cl2 112.09(2) . . ?
Cl3 Co2 Cl4 108.55(2) . . ?
Cl3 Co2 Cl1 109.94(2) . . ?
Cl4 Co2 Cl1 107.16(2) . . ?
N3 P1 S1 113.01(6) . . ?
N3 P1 N2 106.07(8) . . ?
N3 P1 N1 105.64(8) . . ?
N2 P1 S1 113.62(6) . . ?
N1 P1 S1 113.14(6) . . ?
N1 P1 N2 104.59(8) . . ?
C21 N9 Co1 127.85(13) . . ?
C21 N9 C17 118.80(16) . . ?
C17 N9 Co1 113.25(12) . . ?
N3 N6 Co1 123.83(11) . . ?
C6 N6 Co1 113.39(12) . . ?
C6 N6 N3 121.53(16) . . ?
N6 N3 P1 114.27(12) . . ?
N6 N3 C3 119.94(15) . . ?
C3 N3 P1 125.25(13) . . ?
N5 N2 P1 114.67(12) . . ?
N5 N2 C2 117.69(15) . . ?
C2 N2 P1 122.85(12) . . ?
N2 N5 Co1 122.37(11) . . ?
C5 N5 Co1 116.43(12) . . ?
C5 N5 N2 121.11(15) . . ?
C12 N8 Co1 113.12(12) . . ?
C16 N8 Co1 128.25(13) . . ?
C16 N8 C12 118.01(16) . . ?
N4 N1 P1 115.67(12) . . ?
N4 N1 C1 119.24(16) . . ?
C1 N1 P1 124.10(13) . . ?
N1 N4 Co1 120.93(12) . . ?
C4 N4 Co1 115.10(12) . . ?
C4 N4 N1 122.19(16) . . ?
C7 N7 Co1 112.51(12) . . ?
C11 N7 Co1 128.93(13) . . ?
C11 N7 C7 118.21(16) . . ?
N9 C21 H21 118.9 . . ?
N9 C21 C20 122.26(19) . . ?
C20 C21 H21 118.9 . . ?
C21 C20 H20 120.6 . . ?
C19 C20 C21 118.76(19) . . ?
C19 C20 H20 120.6 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.87(18) . . ?
C18 C19 H19 120.1 . . ?
C19 C18 H18 120.9 . . ?
C19 C18 C17 118.2(2) . . ?
C17 C18 H18 120.9 . . ?
N9 C17 C18 121.95(18) . . ?
N9 C17 C6 116.19(15) . . ?
C18 C17 C6 121.69(18) . . ?
N6 C6 C17 115.60(17) . . ?
N6 C6 H6 122.2 . . ?
C17 C6 H6 122.2 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N5 C5 H5 122.0 . . ?
N5 C5 C12 115.98(16) . . ?
C12 C5 H5 122.0 . . ?
N8 C12 C5 116.38(16) . . ?
N8 C12 C13 122.72(17) . . ?
C13 C12 C5 120.90(17) . . ?
N8 C16 H16 118.6 . . ?
N8 C16 C15 122.82(18) . . ?
C15 C16 H16 118.6 . . ?
C16 C15 H15 120.7 . . ?
C14 C15 C16 118.57(17) . . ?
C14 C15 H15 120.7 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119.21(18) . . ?
C13 C14 H14 120.4 . . ?
C12 C13 C14 118.53(18) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C4 H4 122.2 . . ?
N4 C4 C7 115.57(16) . . ?
C7 C4 H4 122.2 . . ?
N7 C7 C4 116.35(16) . . ?
N7 C7 C8 122.27(17) . . ?
C8 C7 C4 121.30(17) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.54(18) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.61(18) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.39(19) . . ?
C11 C10 H10 120.8 . . ?
N7 C11 C10 122.97(19) . . ?
N7 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
N10 C23 C22 179.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N9 C21 C20 174.02(14) . . . . ?
Co1 N9 C17 C18 -172.27(15) . . . . ?
Co1 N9 C17 C6 12.4(2) . . . . ?
Co1 N6 N3 P1 24.16(18) . . . . ?
Co1 N6 N3 C3 -163.77(13) . . . . ?
Co1 N6 C6 C17 -19.6(2) . . . . ?
Co1 N5 C5 C12 -5.9(2) . . . . ?
Co1 N8 C12 C5 12.9(2) . . . . ?
Co1 N8 C12 C13 -168.16(14) . . . . ?
Co1 N8 C16 C15 167.36(14) . . . . ?
Co1 N4 C4 C7 -18.5(2) . . . . ?
Co1 N7 C7 C4 10.24(19) . . . . ?
Co1 N7 C7 C8 -173.01(14) . . . . ?
Co1 N7 C11 C10 172.16(15) . . . . ?
S1 P1 N3 N6 165.33(11) . . . . ?
S1 P1 N3 C3 -6.25(18) . . . . ?
S1 P1 N2 N5 165.02(11) . . . . ?
S1 P1 N2 C2 10.15(17) . . . . ?
S1 P1 N1 N4 160.89(11) . . . . ?
S1 P1 N1 C1 -7.58(18) . . . . ?
P1 N2 N5 Co1 28.69(18) . . . . ?
P1 N2 N5 C5 -155.10(15) . . . . ?
P1 N1 N4 Co1 32.79(18) . . . . ?
P1 N1 N4 C4 -163.13(15) . . . . ?
N9 C21 C20 C19 -1.4(3) . . . . ?
N9 C17 C6 N6 5.2(2) . . . . ?
N3 P1 N2 N5 40.28(15) . . . . ?
N3 P1 N2 C2 -114.60(15) . . . . ?
N3 P1 N1 N4 -74.98(15) . . . . ?
N3 P1 N1 C1 116.54(17) . . . . ?
N3 N6 C6 C17 172.70(16) . . . . ?
N2 P1 N3 N6 -69.55(14) . . . . ?
N2 P1 N3 C3 118.87(16) . . . . ?
N2 P1 N1 N4 36.73(15) . . . . ?
N2 P1 N1 C1 -131.74(16) . . . . ?
N2 N5 C5 C12 177.71(15) . . . . ?
N5 C5 C12 N8 -5.0(2) . . . . ?
N5 C5 C12 C13 176.10(17) . . . . ?
N8 C12 C13 C14 -0.8(3) . . . . ?
N8 C16 C15 C14 -0.5(3) . . . . ?
N1 P1 N3 N6 41.11(15) . . . . ?
N1 P1 N3 C3 -130.47(16) . . . . ?
N1 P1 N2 N5 -71.13(14) . . . . ?
N1 P1 N2 C2 134.00(15) . . . . ?
N1 N4 C4 C7 176.55(15) . . . . ?
N4 C4 C7 N7 5.3(2) . . . . ?
N4 C4 C7 C8 -171.44(17) . . . . ?
N7 C7 C8 C9 -0.9(3) . . . . ?
C21 N9 C17 C18 4.3(3) . . . . ?
C21 N9 C17 C6 -171.06(16) . . . . ?
C21 C20 C19 C18 2.5(3) . . . . ?
C20 C19 C18 C17 -0.3(3) . . . . ?
C19 C18 C17 N9 -3.1(3) . . . . ?
C19 C18 C17 C6 171.96(18) . . . . ?
C18 C17 C6 N6 -170.18(18) . . . . ?
C17 N9 C21 C20 -2.0(3) . . . . ?
C6 N6 N3 P1 -169.46(14) . . . . ?
C6 N6 N3 C3 2.6(3) . . . . ?
C5 C12 C13 C14 178.13(18) . . . . ?
C12 N8 C16 C15 -2.9(3) . . . . ?
C16 N8 C12 C5 -175.37(16) . . . . ?
C16 N8 C12 C13 3.6(3) . . . . ?
C16 C15 C14 C13 3.3(3) . . . . ?
C15 C14 C13 C12 -2.7(3) . . . . ?
C2 N2 N5 Co1 -175.07(12) . . . . ?
C2 N2 N5 C5 1.1(3) . . . . ?
C4 C7 C8 C9 175.65(17) . . . . ?
C7 N7 C11 C10 -0.5(3) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 N7 0.3(3) . . . . ?
C11 N7 C7 C4 -175.98(16) . . . . ?
C11 N7 C7 C8 0.8(3) . . . . ?
C1 N1 N4 Co1 -158.15(14) . . . . ?
C1 N1 N4 C4 5.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2144916'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        'compound 4'
_chemical_formula_moiety         'C21 H24 Co N9 P S, 2(B F4)'
_chemical_formula_sum            'C21 H24 B2 Co F8 N9 P S'
_chemical_formula_weight         698.07
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.3914(7)
_cell_length_b                   25.9747(14)
_cell_length_c                   10.4816(6)
_cell_angle_alpha                90
_cell_angle_beta                 120.883(2)
_cell_angle_gamma                90
_cell_volume                     2895.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.735
_cell_measurement_theta_min      3.034
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7150
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.7150.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.770
_diffrn_reflns_theta_min         2.226
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Four circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6262
_reflns_number_total             6643
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6643
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1750
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(2)
 0.03(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C21(H21), C13(H13), C10(H10), C4(H4), C8(H8), C20(H20), C14(H14),
 C16(H16), C19(H19), C6(H6), C15(H15), C18(H18), C11(H11), C9(H9)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.42661(6) -0.36406(3) -0.02488(6) 0.0269(2) Uani 1 1 d . . . . .
P1 P -0.45130(12) -0.43255(5) 0.23348(14) 0.0244(3) Uani 1 1 d . . . . .
S1 S -0.46975(14) -0.47177(6) 0.37554(16) 0.0324(3) Uani 1 1 d . . . . .
N8 N -0.2575(5) -0.35790(18) -0.0300(6) 0.0302(10) Uani 1 1 d . . . . .
N1 N -0.4005(6) -0.37207(17) 0.2860(5) 0.0294(10) Uani 1 1 d . . . . .
N2 N -0.3506(4) -0.45872(16) 0.1882(5) 0.0253(8) Uani 1 1 d . . . . .
N5 N -0.3114(4) -0.42661(15) 0.1168(5) 0.0232(8) Uani 1 1 d . . . . .
C5 C -0.2129(5) -0.43588(19) 0.1112(6) 0.0268(10) Uani 1 1 d . . . . .
H5 H -0.1631 -0.4656 0.1568 0.032 Uiso 1 1 calc R U . . .
N3 N -0.5859(5) -0.42640(19) 0.0695(6) 0.0312(10) Uani 1 1 d . . . . .
N4 N -0.4213(5) -0.33883(17) 0.1741(5) 0.0273(9) Uani 1 1 d . . . . .
N6 N -0.5761(5) -0.4111(2) -0.0495(6) 0.0328(10) Uani 1 1 d . . . . .
C21 C -0.5132(8) -0.3627(3) -0.3688(8) 0.0441(17) Uani 1 1 d . . . . .
H21 H -0.4340 -0.3478 -0.3404 0.053 Uiso 1 1 calc R U . . .
C2 C -0.2794(6) -0.50614(19) 0.2571(6) 0.0301(11) Uani 1 1 d . . . . .
H2A H -0.1928 -0.4973 0.3328 0.045 Uiso 1 1 calc R U . . .
H2B H -0.2792 -0.5278 0.1808 0.045 Uiso 1 1 calc R U . . .
H2C H -0.3189 -0.5249 0.3038 0.045 Uiso 1 1 calc R U . . .
C12 C -0.1798(5) -0.39901(19) 0.0317(6) 0.0272(10) Uani 1 1 d . . . . .
C13 C -0.0732(6) -0.4054(2) 0.0207(8) 0.0335(12) Uani 1 1 d . . . . .
H13 H -0.0205 -0.4347 0.0632 0.040 Uiso 1 1 calc R U . . .
C10 C -0.5135(10) -0.2015(3) -0.1816(11) 0.059(2) Uani 1 1 d . . . . .
H10 H -0.5367 -0.1823 -0.2691 0.071 Uiso 1 1 calc R U . . .
C1 C -0.3292(6) -0.3547(2) 0.4398(7) 0.0315(11) Uani 1 1 d . . . . .
H1A H -0.3795 -0.3299 0.4580 0.047 Uiso 1 1 calc R U . . .
H1B H -0.2513 -0.3381 0.4585 0.047 Uiso 1 1 calc R U . . .
H1C H -0.3088 -0.3843 0.5064 0.047 Uiso 1 1 calc R U . . .
C4 C -0.4090(6) -0.2906(2) 0.1952(7) 0.0301(11) Uani 1 1 d . . . . .
H4 H -0.3801 -0.2760 0.2906 0.036 Uiso 1 1 calc R U . . .
N9 N -0.5353(5) -0.3789(2) -0.2607(6) 0.0357(11) Uani 1 1 d . . . . .
C8 C -0.4549(8) -0.2050(2) 0.0688(10) 0.0447(16) Uani 1 1 d . . . . .
H8 H -0.4383 -0.1882 0.1577 0.054 Uiso 1 1 calc R U . . .
C20 C -0.6021(8) -0.3672(3) -0.5189(9) 0.052(2) Uani 1 1 d . . . . .
H20 H -0.5840 -0.3555 -0.5918 0.063 Uiso 1 1 calc R U . . .
C14 C -0.0453(8) -0.3682(3) -0.0535(9) 0.0412(14) Uani 1 1 d . . . . .
H14 H 0.0260 -0.3723 -0.0640 0.049 Uiso 1 1 calc R U . . .
C7 C -0.4414(6) -0.2587(2) 0.0666(7) 0.0314(11) Uani 1 1 d . . . . .
C16 C -0.2257(7) -0.3213(3) -0.0969(8) 0.0425(14) Uani 1 1 d . . . . .
H16 H -0.2774 -0.2916 -0.1349 0.051 Uiso 1 1 calc R U . . .
C19 C -0.7155(7) -0.3887(4) -0.5604(8) 0.052(2) Uani 1 1 d . . . . .
H19 H -0.7785 -0.3909 -0.6626 0.063 Uiso 1 1 calc R U . . .
C6 C -0.6672(6) -0.4173(3) -0.1835(7) 0.0413(15) Uani 1 1 d . . . . .
H6 H -0.7447 -0.4322 -0.2045 0.050 Uiso 1 1 calc R U . . .
C17 C -0.6466(6) -0.4004(3) -0.3029(7) 0.0409(15) Uani 1 1 d . . . . .
N7 N -0.4659(6) -0.28311(19) -0.0593(7) 0.0376(12) Uani 1 1 d . . . . .
C15 C -0.1217(8) -0.3251(3) -0.1125(9) 0.0473(16) Uani 1 1 d . . . . .
H15 H -0.1032 -0.2991 -0.1621 0.057 Uiso 1 1 calc R U . . .
C18 C -0.7391(7) -0.4078(4) -0.4509(8) 0.0517(19) Uani 1 1 d . . . . .
H18 H -0.8154 -0.4250 -0.4774 0.062 Uiso 1 1 calc R U . . .
C11 C -0.5017(9) -0.2549(3) -0.1822(9) 0.053(2) Uani 1 1 d . . . . .
H11 H -0.5195 -0.2717 -0.2715 0.063 Uiso 1 1 calc R U . . .
C3 C -0.7086(7) -0.4425(4) 0.0463(9) 0.0517(18) Uani 1 1 d . . . . .
H3A H -0.7310 -0.4763 -0.0023 0.078 Uiso 1 1 calc R U . . .
H3B H -0.7729 -0.4173 -0.0168 0.078 Uiso 1 1 calc R U . . .
H3C H -0.7038 -0.4447 0.1424 0.078 Uiso 1 1 calc R U . . .
B1 B -0.2671(8) -0.2125(3) 0.6005(9) 0.0422(16) Uani 1 1 d . . . . .
C9 C -0.4919(9) -0.1772(3) -0.0571(12) 0.056(2) Uani 1 1 d . . . . .
H9 H -0.5025 -0.1409 -0.0572 0.067 Uiso 1 1 calc R U . . .
B2 B -0.5106(9) -0.0541(4) 0.1350(13) 0.055(2) Uani 1 1 d . . . . .
F1 F -0.4512(4) -0.09899(13) 0.2085(5) 0.0377(8) Uani 1 1 d . . . . .
F2 F -0.3436(7) -0.2445(3) 0.6258(10) 0.089(2) Uani 1 1 d . . . . .
F3 F -0.6309(5) -0.0516(2) 0.0919(10) 0.083(2) Uani 1 1 d . . . . .
F4 F -0.3246(8) -0.2064(2) 0.4488(6) 0.0785(19) Uani 1 1 d . . . . .
F5 F -0.1564(7) -0.2372(4) 0.6552(15) 0.146(5) Uani 1 1 d . . . . .
F6 F -0.2563(14) -0.1658(3) 0.6556(9) 0.139(5) Uani 1 1 d . . . . .
F7 F -0.5101(15) -0.0515(5) 0.0001(15) 0.172(7) Uani 1 1 d . . . . .
F8 F -0.4519(8) -0.0137(2) 0.2094(16) 0.183(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
Co1 N8 2.130(6) . ?
Co1 N5 2.169(4) . ?
Co1 N4 2.154(4) . ?
Co1 N6 2.121(6) . ?
Co1 N9 2.158(5) . ?
Co1 N7 2.147(5) . ?
P1 S1 1.9122(19) . ?
P1 N1 1.677(5) . ?
P1 N2 1.688(5) . ?
P1 N3 1.678(5) . ?
N8 C12 1.359(7) . ?
N8 C16 1.354(8) . ?
N1 N4 1.370(6) . ?
N1 C1 1.456(7) . ?
N2 N5 1.366(6) . ?
N2 C2 1.471(6) . ?
N5 C5 1.275(7) . ?
C5 H5 0.9500 . ?
C5 C12 1.460(8) . ?
N3 N6 1.373(7) . ?
N3 C3 1.473(9) . ?
N4 C4 1.268(7) . ?
N6 C6 1.282(8) . ?
C21 H21 0.9500 . ?
C21 N9 1.362(9) . ?
C21 C20 1.387(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 C13 1.394(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(10) . ?
C10 C9 1.348(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C7 1.453(8) . ?
N9 C17 1.335(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.405(8) . ?
C8 C9 1.361(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.359(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(11) . ?
C7 N7 1.351(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.411(12) . ?
C6 H6 0.9500 . ?
C6 C17 1.467(10) . ?
C17 C18 1.390(10) . ?
N7 C11 1.344(9) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
B1 F2 1.385(11) . ?
B1 F4 1.377(10) . ?
B1 F5 1.348(10) . ?
B1 F6 1.321(10) . ?
C9 H9 0.9500 . ?
B2 F1 1.384(9) . ?
B2 F3 1.319(10) . ?
B2 F7 1.419(15) . ?
B2 F8 1.286(14) . ?

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
N8 Co1 N5 76.31(18) . . ?
N8 Co1 N4 117.4(2) . . ?
N8 Co1 N9 91.6(2) . . ?
N8 Co1 N7 93.6(2) . . ?
N4 Co1 N5 83.27(17) . . ?
N4 Co1 N9 148.67(19) . . ?
N6 Co1 N8 148.17(18) . . ?
N6 Co1 N5 83.05(18) . . ?
N6 Co1 N4 83.31(19) . . ?
N6 Co1 N9 76.4(2) . . ?
N6 Co1 N7 115.8(2) . . ?
N9 Co1 N5 117.07(18) . . ?
N7 Co1 N5 149.5(2) . . ?
N7 Co1 N4 75.90(19) . . ?
N7 Co1 N9 91.6(2) . . ?
N1 P1 S1 114.71(18) . . ?
N1 P1 N2 105.2(3) . . ?
N1 P1 N3 104.8(3) . . ?
N2 P1 S1 113.90(16) . . ?
N3 P1 S1 113.3(2) . . ?
N3 P1 N2 103.9(2) . . ?
C12 N8 Co1 113.3(4) . . ?
C16 N8 Co1 128.1(4) . . ?
C16 N8 C12 118.4(5) . . ?
N4 N1 P1 115.8(4) . . ?
N4 N1 C1 119.6(4) . . ?
C1 N1 P1 124.5(4) . . ?
N5 N2 P1 115.5(3) . . ?
N5 N2 C2 119.2(4) . . ?
C2 N2 P1 122.9(4) . . ?
N2 N5 Co1 122.6(3) . . ?
C5 N5 Co1 114.8(4) . . ?
C5 N5 N2 121.9(4) . . ?
N5 C5 H5 121.3 . . ?
N5 C5 C12 117.3(5) . . ?
C12 C5 H5 121.3 . . ?
N6 N3 P1 117.0(4) . . ?
N6 N3 C3 119.8(5) . . ?
C3 N3 P1 122.8(5) . . ?
N1 N4 Co1 122.4(3) . . ?
C4 N4 Co1 114.3(4) . . ?
C4 N4 N1 121.3(5) . . ?
N3 N6 Co1 122.4(4) . . ?
C6 N6 Co1 115.3(5) . . ?
C6 N6 N3 121.4(6) . . ?
N9 C21 H21 118.8 . . ?
N9 C21 C20 122.4(8) . . ?
C20 C21 H21 118.8 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N8 C12 C5 116.7(5) . . ?
N8 C12 C13 121.7(5) . . ?
C13 C12 C5 121.7(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(6) . . ?
C14 C13 H13 120.6 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(7) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C4 H4 121.6 . . ?
N4 C4 C7 116.8(5) . . ?
C7 C4 H4 121.6 . . ?
C21 N9 Co1 128.6(5) . . ?
C17 N9 Co1 112.7(4) . . ?
C17 N9 C21 117.9(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.6(7) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.1(8) . . ?
C19 C20 H20 120.4 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C8 C7 C4 121.9(6) . . ?
N7 C7 C4 117.0(5) . . ?
N7 C7 C8 120.9(6) . . ?
N8 C16 H16 118.4 . . ?
N8 C16 C15 123.2(6) . . ?
C15 C16 H16 118.4 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.7(7) . . ?
C18 C19 H19 120.1 . . ?
N6 C6 H6 121.4 . . ?
N6 C6 C17 117.1(7) . . ?
C17 C6 H6 121.4 . . ?
N9 C17 C6 116.4(6) . . ?
N9 C17 C18 123.2(7) . . ?
C18 C17 C6 120.4(7) . . ?
C7 N7 Co1 112.2(4) . . ?
C11 N7 Co1 129.1(5) . . ?
C11 N7 C7 118.5(5) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 117.9(6) . . ?
C16 C15 H15 121.0 . . ?
C19 C18 H18 121.2 . . ?
C17 C18 C19 117.6(8) . . ?
C17 C18 H18 121.2 . . ?
C10 C11 H11 119.3 . . ?
N7 C11 C10 121.5(7) . . ?
N7 C11 H11 119.3 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F4 B1 F2 106.9(8) . . ?
F5 B1 F2 106.1(6) . . ?
F5 B1 F4 110.9(9) . . ?
F6 B1 F2 113.2(10) . . ?
F6 B1 F4 106.0(7) . . ?
F6 B1 F5 113.6(11) . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
F1 B2 F7 108.7(7) . . ?
F3 B2 F1 114.6(8) . . ?
F3 B2 F7 103.8(11) . . ?
F8 B2 F1 112.1(9) . . ?
F8 B2 F3 110.9(9) . . ?
F8 B2 F7 105.9(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N8 C12 C5 -9.4(6) . . . . ?
Co1 N8 C12 C13 171.1(4) . . . . ?
Co1 N8 C16 C15 -169.9(6) . . . . ?
Co1 N5 C5 C12 9.7(6) . . . . ?
Co1 N4 C4 C7 19.6(7) . . . . ?
Co1 N6 C6 C17 11.8(8) . . . . ?
Co1 N9 C17 C6 -9.2(7) . . . . ?
Co1 N9 C17 C18 172.0(6) . . . . ?
Co1 N7 C11 C10 -174.7(7) . . . . ?
P1 N1 N4 Co1 -30.4(6) . . . . ?
P1 N1 N4 C4 166.6(5) . . . . ?
P1 N2 N5 Co1 -29.5(5) . . . . ?
P1 N2 N5 C5 161.0(4) . . . . ?
P1 N3 N6 Co1 -28.9(5) . . . . ?
P1 N3 N6 C6 162.7(5) . . . . ?
S1 P1 N1 N4 -161.4(4) . . . . ?
S1 P1 N1 C1 23.5(6) . . . . ?
S1 P1 N2 N5 -164.7(3) . . . . ?
S1 P1 N2 C2 -2.6(5) . . . . ?
S1 P1 N3 N6 -163.4(3) . . . . ?
S1 P1 N3 C3 9.1(6) . . . . ?
N8 C12 C13 C14 1.0(9) . . . . ?
N8 C16 C15 C14 -1.4(13) . . . . ?
N1 P1 N2 N5 -38.2(4) . . . . ?
N1 P1 N2 C2 123.8(5) . . . . ?
N1 P1 N3 N6 70.9(4) . . . . ?
N1 P1 N3 C3 -116.6(6) . . . . ?
N1 N4 C4 C7 -176.1(5) . . . . ?
N2 P1 N1 N4 72.6(5) . . . . ?
N2 P1 N1 C1 -102.4(5) . . . . ?
N2 P1 N3 N6 -39.3(4) . . . . ?
N2 P1 N3 C3 133.2(6) . . . . ?
N2 N5 C5 C12 179.9(4) . . . . ?
N5 C5 C12 N8 -0.2(7) . . . . ?
N5 C5 C12 C13 179.3(5) . . . . ?
C5 C12 C13 C14 -178.5(6) . . . . ?
N3 P1 N1 N4 -36.6(5) . . . . ?
N3 P1 N1 C1 148.4(5) . . . . ?
N3 P1 N2 N5 71.6(4) . . . . ?
N3 P1 N2 C2 -126.3(5) . . . . ?
N3 N6 C6 C17 -179.0(5) . . . . ?
N4 C4 C7 C8 167.6(6) . . . . ?
N4 C4 C7 N7 -8.4(8) . . . . ?
N6 C6 C17 N9 -1.5(9) . . . . ?
N6 C6 C17 C18 177.4(7) . . . . ?
C21 N9 C17 C6 -179.9(6) . . . . ?
C21 N9 C17 C18 1.3(10) . . . . ?
C21 C20 C19 C18 -2.4(12) . . . . ?
C2 N2 N5 Co1 167.7(4) . . . . ?
C2 N2 N5 C5 -1.7(7) . . . . ?
C12 N8 C16 C15 3.6(11) . . . . ?
C12 C13 C14 C15 1.3(11) . . . . ?
C13 C14 C15 C16 -1.1(12) . . . . ?
C1 N1 N4 Co1 144.9(5) . . . . ?
C1 N1 N4 C4 -18.1(9) . . . . ?
C4 C7 N7 Co1 -7.3(7) . . . . ?
C4 C7 N7 C11 177.0(7) . . . . ?
N9 C21 C20 C19 -0.2(11) . . . . ?
N9 C17 C18 C19 -3.8(12) . . . . ?
C8 C7 N7 Co1 176.7(5) . . . . ?
C8 C7 N7 C11 1.0(10) . . . . ?
C20 C21 N9 Co1 -168.2(5) . . . . ?
C20 C21 N9 C17 0.8(10) . . . . ?
C20 C19 C18 C17 4.2(13) . . . . ?
C7 C8 C9 C10 -0.8(14) . . . . ?
C7 N7 C11 C10 0.2(13) . . . . ?
C16 N8 C12 C5 176.1(6) . . . . ?
C16 N8 C12 C13 -3.4(9) . . . . ?
C6 C17 C18 C19 177.5(7) . . . . ?
C11 C10 C9 C8 2.0(15) . . . . ?
C3 N3 N6 Co1 158.4(5) . . . . ?
C3 N3 N6 C6 -10.1(8) . . . . ?
C9 C10 C11 N7 -1.8(15) . . . . ?
C9 C8 C7 C4 -176.5(7) . . . . ?
C9 C8 C7 N7 -0.7(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(2)
2 0.03(2)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2144917'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_compound_5          
;
PROBLEM: Hirshfeld Test Diff for    C18      --C19      .       10.9 s.u.
RESPONSE: Thermal motion of this pyridine ring is rather high which may explain the apparition of this alert.
;
# Added during the CSD deposition process: Thursday 27 January 2022 12:35 PM
# end Validation Reply Form

_audit_creation_date             2022-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        'compound 5'
_chemical_formula_moiety         'C23 H25 Co N11 P S3'
_chemical_formula_sum            'C23 H25 Co N11 P S3'
_chemical_formula_weight         641.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.6839(6)
_cell_length_b                   12.8377(5)
_cell_length_c                   15.6893(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.5797(14)
_cell_angle_gamma                90
_cell_volume                     2786.53(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.288
_cell_measurement_theta_min      2.818
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8581
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8581.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         2.164
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5671
_reflns_number_total             6916
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(S3)=1-FVAR(1)
 Sof(S3')=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C13(H13), C11(H11), C10(H10), C14(H14), C8(H8), N9(H9),
 C16(H16), C6(H6), C15(H15), C18(H18), C9(H9A), C20(H20), C19(H19), C21(H21)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.21359(2) 0.06879(2) 0.44935(2) 0.01123(9) Uani 1 1 d . . . . .
P1 P 0.25227(3) -0.18781(4) 0.53701(3) 0.01316(12) Uani 1 1 d . . . . .
S1 S 0.25328(4) -0.33326(4) 0.56734(3) 0.02188(13) Uani 1 1 d . . . . .
N4 N 0.15860(11) -0.01677(11) 0.54257(10) 0.0119(3) Uani 1 1 d . . . . .
N10 N 0.34435(12) 0.11910(13) 0.53649(10) 0.0163(3) Uani 1 1 d . . . . .
N6 N 0.34176(12) -0.07857(12) 0.67215(11) 0.0148(3) Uani 1 1 d . . . . .
N5 N 0.25886(11) -0.07265(11) 0.40047(10) 0.0135(3) Uani 1 1 d . . . . .
N8 N 0.25866(11) 0.12223(12) 0.33939(10) 0.0149(3) Uani 1 1 d . . . . .
N11 N 0.07995(11) 0.03962(13) 0.34861(11) 0.0164(3) Uani 1 1 d . . . . .
N7 N 0.14723(11) 0.18915(12) 0.50378(10) 0.0137(3) Uani 1 1 d . . . . .
N1 N 0.16026(11) -0.12378(12) 0.55622(10) 0.0133(3) Uani 1 1 d . . . . .
C5 C 0.27290(13) -0.06209(14) 0.32416(13) 0.0148(4) Uani 1 1 d . . . . .
H5 H 0.2767 -0.1210 0.2889 0.018 Uiso 1 1 calc R U . . .
C4 C 0.11198(13) 0.04111(15) 0.58115(12) 0.0147(4) Uani 1 1 d . . . . .
H4 H 0.0818 0.0114 0.6204 0.018 Uiso 1 1 calc R U . . .
C13 C 0.31596(15) 0.06047(16) 0.22171(14) 0.0207(4) Uani 1 1 d . . . . .
H13 H 0.3324 0.0034 0.1911 0.025 Uiso 1 1 calc R U . . .
N2 N 0.24386(12) -0.17159(12) 0.42829(10) 0.0154(3) Uani 1 1 d . . . . .
C11 C 0.14268(15) 0.29164(16) 0.48735(13) 0.0199(4) Uani 1 1 d . . . . .
H11 H 0.1718 0.3179 0.4460 0.024 Uiso 1 1 calc R U . . .
N3 N 0.34735(11) -0.11367(12) 0.59056(10) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.11632(15) -0.16419(15) 0.62058(13) 0.0187(4) Uani 1 1 d . . . . .
H1A H 0.1221 -0.2403 0.6234 0.028 Uiso 1 1 calc R U . . .
H1B H 0.0479 -0.1446 0.6008 0.028 Uiso 1 1 calc R U . . .
H1C H 0.1496 -0.1347 0.6806 0.028 Uiso 1 1 calc R U . . .
C2 C 0.21528(16) -0.25473(15) 0.36091(13) 0.0219(4) Uani 1 1 d . . . . .
H2A H 0.2709 -0.2752 0.3435 0.033 Uiso 1 1 calc R U . . .
H2B H 0.1632 -0.2298 0.3075 0.033 Uiso 1 1 calc R U . . .
H2C H 0.1926 -0.3149 0.3866 0.033 Uiso 1 1 calc R U . . .
C3 C 0.44114(14) -0.12381(16) 0.57619(13) 0.0186(4) Uani 1 1 d . . . . .
H3A H 0.4843 -0.1677 0.6238 0.028 Uiso 1 1 calc R U . . .
H3B H 0.4701 -0.0547 0.5781 0.028 Uiso 1 1 calc R U . . .
H3C H 0.4313 -0.1558 0.5171 0.028 Uiso 1 1 calc R U . . .
C10 C 0.09722(16) 0.36175(16) 0.52800(14) 0.0233(4) Uani 1 1 d . . . . .
H10 H 0.0957 0.4340 0.5146 0.028 Uiso 1 1 calc R U . . .
C7 C 0.10636(13) 0.15320(14) 0.56346(12) 0.0147(4) Uani 1 1 d . . . . .
C22 C 0.41753(13) 0.15233(14) 0.58322(12) 0.0139(4) Uani 1 1 d . . . . .
C14 C 0.32462(16) 0.16155(18) 0.19534(14) 0.0248(5) Uani 1 1 d . . . . .
H14 H 0.3477 0.1750 0.1466 0.030 Uiso 1 1 calc R U . . .
C8 C 0.05927(15) 0.21811(17) 0.60643(13) 0.0209(4) Uani 1 1 d . . . . .
H8 H 0.0309 0.1902 0.6477 0.025 Uiso 1 1 calc R U . . .
C12 C 0.28279(13) 0.04355(15) 0.29376(12) 0.0149(4) Uani 1 1 d . . . . .
N9 N 0.32901(15) -0.01193(15) 0.83721(12) 0.0267(4) Uani 1 1 d . . . . .
H9 H 0.2816 -0.0513 0.8034 0.032 Uiso 1 1 calc R U . . .
C16 C 0.26623(15) 0.21956(16) 0.31158(13) 0.0202(4) Uani 1 1 d . . . . .
H16 H 0.2480 0.2756 0.3420 0.024 Uiso 1 1 calc R U . . .
C6 C 0.41636(14) -0.03612(15) 0.72932(12) 0.0164(4) Uani 1 1 d . . . . .
H6 H 0.4756 -0.0327 0.7174 0.020 Uiso 1 1 calc R U . . .
C15 C 0.29947(16) 0.24268(17) 0.24058(14) 0.0242(5) Uani 1 1 d . . . . .
H15 H 0.3047 0.3129 0.2236 0.029 Uiso 1 1 calc R U . . .
C18 C 0.48486(19) 0.06795(16) 0.86456(14) 0.0297(6) Uani 1 1 d . . . . .
H18 H 0.5402 0.0788 0.8472 0.036 Uiso 1 1 calc R U . . .
C23 C 0.03215(17) 0.00180(19) 0.28241(13) 0.0273(5) Uani 1 1 d . . . . .
C9 C 0.05436(17) 0.32411(17) 0.58815(15) 0.0250(5) Uani 1 1 d . . . . .
H9A H 0.0223 0.3699 0.6163 0.030 Uiso 1 1 calc R U . . .
C20 C 0.3982(3) 0.0946(2) 0.96768(16) 0.0506(10) Uani 1 1 d . . . . .
H20 H 0.3939 0.1251 1.0214 0.061 Uiso 1 1 calc R U . . .
C17 C 0.40900(15) 0.00712(15) 0.81347(12) 0.0185(4) Uani 1 1 d . . . . .
C19 C 0.4774(3) 0.11253(19) 0.94198(16) 0.0508(10) Uani 1 1 d . . . . .
H19 H 0.5278 0.1563 0.9780 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3253(2) 0.03199(19) 0.91472(16) 0.0350(6) Uani 1 1 d . . . . .
H21 H 0.2707 0.0191 0.9328 0.042 Uiso 1 1 calc R U . . .
S2 S 0.51981(3) 0.19992(4) 0.65084(3) 0.02033(12) Uani 1 1 d . . . . .
S3' S -0.01689(15) -0.07123(12) 0.19186(7) 0.0386(6) Uani 0.613(4) 1 d . . P A
1
S3 S -0.06834(17) -0.0234(2) 0.19215(9) 0.0308(8) Uani 0.387(4) 1 d . . P A 2


_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 N4 2.1883(16) . ?
Co1 N10 2.0528(16) . ?
Co1 N5 2.1607(15) . ?
Co1 N8 2.1564(16) . ?
Co1 N11 2.1001(15) . ?
Co1 N7 2.1503(16) . ?
P1 S1 1.9258(7) . ?
P1 N1 1.6927(17) . ?
P1 N2 1.6814(16) . ?
P1 N3 1.6657(16) . ?
N4 N1 1.389(2) . ?
N4 C4 1.290(2) . ?
N10 C22 1.160(2) . ?
N6 N3 1.385(2) . ?
N6 C6 1.282(2) . ?
N5 C5 1.288(3) . ?
N5 N2 1.384(2) . ?
N8 C12 1.352(2) . ?
N8 C16 1.340(3) . ?
N11 C23 1.148(3) . ?
N7 C11 1.338(3) . ?
N7 C7 1.351(2) . ?
N1 C1 1.463(2) . ?
C5 H5 0.9500 . ?
C5 C12 1.461(3) . ?
C4 H4 0.9500 . ?
C4 C7 1.463(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C13 C12 1.390(3) . ?
N2 C2 1.461(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.396(3) . ?
N3 C3 1.474(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.385(3) . ?
C7 C8 1.393(3) . ?
C22 S2 1.6390(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
N9 H9 0.8800 . ?
N9 C17 1.368(3) . ?
N9 C21 1.358(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C17 1.469(3) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.376(3) . ?
C18 C19 1.380(4) . ?
C23 S3' 1.652(2) . ?
C23 S3 1.699(3) . ?
C9 H9A 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.372(5) . ?
C20 C21 1.374(4) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?

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
N10 Co1 N4 100.67(6) . . ?
N10 Co1 N5 99.81(6) . . ?
N10 Co1 N8 87.90(6) . . ?
N10 Co1 N11 170.72(7) . . ?
N10 Co1 N7 87.51(6) . . ?
N5 Co1 N4 92.39(6) . . ?
N8 Co1 N4 167.23(6) . . ?
N8 Co1 N5 76.70(6) . . ?
N11 Co1 N4 87.28(6) . . ?
N11 Co1 N5 84.50(6) . . ?
N11 Co1 N8 85.09(6) . . ?
N11 Co1 N7 89.63(6) . . ?
N7 Co1 N4 77.14(6) . . ?
N7 Co1 N5 168.25(6) . . ?
N7 Co1 N8 112.98(6) . . ?
N1 P1 S1 111.55(6) . . ?
N2 P1 S1 111.26(6) . . ?
N2 P1 N1 109.20(8) . . ?
N3 P1 S1 119.58(6) . . ?
N3 P1 N1 102.52(8) . . ?
N3 P1 N2 101.84(8) . . ?
N1 N4 Co1 127.44(11) . . ?
C4 N4 Co1 113.40(12) . . ?
C4 N4 N1 118.80(16) . . ?
C22 N10 Co1 176.45(16) . . ?
C6 N6 N3 118.92(17) . . ?
C5 N5 Co1 113.92(12) . . ?
C5 N5 N2 118.78(15) . . ?
N2 N5 Co1 123.97(12) . . ?
C12 N8 Co1 113.03(12) . . ?
C16 N8 Co1 129.66(14) . . ?
C16 N8 C12 117.31(17) . . ?
C23 N11 Co1 152.86(18) . . ?
C11 N7 Co1 129.06(14) . . ?
C11 N7 C7 117.65(17) . . ?
C7 N7 Co1 113.28(12) . . ?
N4 N1 P1 115.24(12) . . ?
N4 N1 C1 117.90(15) . . ?
C1 N1 P1 120.90(12) . . ?
N5 C5 H5 121.1 . . ?
N5 C5 C12 117.74(16) . . ?
C12 C5 H5 121.1 . . ?
N4 C4 H4 120.6 . . ?
N4 C4 C7 118.86(18) . . ?
C7 C4 H4 120.6 . . ?
C14 C13 H13 120.6 . . ?
C14 C13 C12 118.89(19) . . ?
C12 C13 H13 120.6 . . ?
N5 N2 P1 117.91(12) . . ?
N5 N2 C2 118.66(15) . . ?
C2 N2 P1 123.30(13) . . ?
N7 C11 H11 118.4 . . ?
N7 C11 C10 123.1(2) . . ?
C10 C11 H11 118.4 . . ?
N6 N3 P1 110.66(12) . . ?
N6 N3 C3 121.19(14) . . ?
C3 N3 P1 122.72(13) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.86(19) . . ?
C9 C10 H10 120.6 . . ?
N7 C7 C4 117.23(17) . . ?
N7 C7 C8 122.61(18) . . ?
C8 C7 C4 120.16(18) . . ?
N10 C22 S2 178.78(19) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 H8 120.4 . . ?
N8 C12 C5 116.62(17) . . ?
N8 C12 C13 122.65(18) . . ?
C13 C12 C5 120.73(18) . . ?
C17 N9 H9 121.1 . . ?
C21 N9 H9 121.1 . . ?
C21 N9 C17 117.8(2) . . ?
N8 C16 H16 118.3 . . ?
N8 C16 C15 123.3(2) . . ?
C15 C16 H16 118.3 . . ?
N6 C6 H6 120.4 . . ?
N6 C6 C17 119.11(19) . . ?
C17 C6 H6 120.4 . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C18 H18 121.3 . . ?
C17 C18 C19 117.4(3) . . ?
C19 C18 H18 121.3 . . ?
N11 C23 S3' 167.4(3) . . ?
N11 C23 S3 158.6(3) . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(2) . . ?
C21 C20 H20 120.5 . . ?
N9 C17 C6 120.37(17) . . ?
N9 C17 C18 123.0(2) . . ?
C18 C17 C6 116.7(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
N9 C21 C20 121.8(3) . . ?
N9 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N4 N1 P1 28.70(16) . . . . ?
Co1 N4 N1 C1 -178.17(12) . . . . ?
Co1 N4 C4 C7 -3.5(2) . . . . ?
Co1 N5 C5 C12 16.2(2) . . . . ?
Co1 N5 N2 P1 -36.28(18) . . . . ?
Co1 N5 N2 C2 139.65(15) . . . . ?
Co1 N8 C12 C5 1.18(19) . . . . ?
Co1 N8 C12 C13 -178.50(14) . . . . ?
Co1 N8 C16 C15 177.94(14) . . . . ?
Co1 N11 C23 S3' 22.8(12) . . . . ?
Co1 N11 C23 S3 -170.6(3) . . . . ?
Co1 N7 C11 C10 -179.72(15) . . . . ?
Co1 N7 C7 C4 -0.6(2) . . . . ?
Co1 N7 C7 C8 -179.80(15) . . . . ?
S1 P1 N1 N4 175.34(9) . . . . ?
S1 P1 N1 C1 23.08(15) . . . . ?
S1 P1 N2 N5 -169.17(12) . . . . ?
S1 P1 N2 C2 15.10(18) . . . . ?
S1 P1 N3 N6 -83.71(12) . . . . ?
S1 P1 N3 C3 70.45(16) . . . . ?
N4 C4 C7 N7 2.9(2) . . . . ?
N4 C4 C7 C8 -177.89(17) . . . . ?
N6 C6 C17 N9 10.2(3) . . . . ?
N6 C6 C17 C18 -168.63(18) . . . . ?
N5 C5 C12 N8 -12.0(2) . . . . ?
N5 C5 C12 C13 167.73(18) . . . . ?
N8 C16 C15 C14 1.0(3) . . . . ?
N7 C11 C10 C9 -0.2(3) . . . . ?
N7 C7 C8 C9 -0.5(3) . . . . ?
N1 P1 N2 N5 67.26(15) . . . . ?
N1 P1 N2 C2 -108.46(16) . . . . ?
N1 P1 N3 N6 40.26(13) . . . . ?
N1 P1 N3 C3 -165.58(15) . . . . ?
N1 N4 C4 C7 -177.16(14) . . . . ?
C5 N5 N2 P1 165.61(14) . . . . ?
C5 N5 N2 C2 -18.5(3) . . . . ?
C4 N4 N1 P1 -158.68(14) . . . . ?
C4 N4 N1 C1 -5.6(2) . . . . ?
C4 C7 C8 C9 -179.61(18) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
N2 P1 N1 N4 -61.27(13) . . . . ?
N2 P1 N1 C1 146.48(14) . . . . ?
N2 P1 N3 N6 153.26(12) . . . . ?
N2 P1 N3 C3 -52.57(16) . . . . ?
N2 N5 C5 C12 176.42(16) . . . . ?
C11 N7 C7 C4 -179.82(16) . . . . ?
C11 N7 C7 C8 1.0(3) . . . . ?
C11 C10 C9 C8 0.7(3) . . . . ?
N3 P1 N1 N4 46.18(13) . . . . ?
N3 P1 N1 C1 -106.07(15) . . . . ?
N3 P1 N2 N5 -40.65(15) . . . . ?
N3 P1 N2 C2 143.62(16) . . . . ?
N3 N6 C6 C17 176.21(16) . . . . ?
C7 N7 C11 C10 -0.7(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C14 C13 C12 N8 -0.1(3) . . . . ?
C14 C13 C12 C5 -179.74(18) . . . . ?
C12 N8 C16 C15 -1.6(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C16 N8 C12 C5 -179.21(16) . . . . ?
C16 N8 C12 C13 1.1(3) . . . . ?
C6 N6 N3 P1 167.82(14) . . . . ?
C6 N6 N3 C3 13.2(3) . . . . ?
C17 N9 C21 C20 0.7(3) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
C19 C18 C17 N9 -1.3(3) . . . . ?
C19 C18 C17 C6 177.51(19) . . . . ?
C19 C20 C21 N9 -0.6(4) . . . . ?
C21 N9 C17 C6 -178.55(18) . . . . ?
C21 N9 C17 C18 0.2(3) . . . . ?
C21 C20 C19 C18 -0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/acetonitrile'
####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2144914'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2021-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        'compound 2'
_chemical_formula_moiety         'Cl4 Zn, C21 H24 Co N9 P S, C H4 O'
_chemical_formula_sum            'C22 H27 Cl4 Co N9 O0.95 P S Zn'
_chemical_formula_weight         761.85
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   30.9259(16)
_cell_length_b                   40.000(2)
_cell_length_c                   10.1498(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12555.8(11)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.561
_cell_measurement_theta_min      2.607
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.525
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7932
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.7932.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             6170
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.139
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22450
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.573
_diffrn_reflns_theta_min         2.172
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8833
_reflns_number_total             9117
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.694
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         9117
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      0.694
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.982(8)
 0.018(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C4(H4), C10(H10), C14(H14), C15(H15), C13(H13), C11(H11), C9(H9),
 C8(H8), C5(H5), C19(H19), C18(H18), C21(H21), C16(H16), C6(H6)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C22(H22A,H22B,H22C)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.72138(2) -0.34004(2) -1.61354(3) 0.01528(7) Uani 1 1 d . . . . .
Co1 Co -0.61968(2) -0.26649(2) -1.12615(3) 0.01233(7) Uani 1 1 d . . . . .
Cl4 Cl -0.72078(2) -0.37224(2) -1.79874(7) 0.02151(13) Uani 1 1 d . . . . .
Cl3 Cl -0.71267(2) -0.28615(2) -1.67897(6) 0.01738(11) Uani 1 1 d . . . . .
Cl1 Cl -0.78666(2) -0.34633(2) -1.51214(7) 0.01876(11) Uani 1 1 d . . . . .
P1 P -0.55924(2) -0.25093(2) -1.39709(6) 0.01545(12) Uani 1 1 d . . . . .
Cl2 Cl -0.66580(2) -0.35198(2) -1.47292(7) 0.02407(13) Uani 1 1 d . . . . .
S1 S -0.52485(2) -0.24283(2) -1.55020(7) 0.02305(14) Uani 1 1 d . . . . .
N9 N -0.68272(7) -0.28934(5) -1.1370(2) 0.0156(4) Uani 1 1 d . . . . .
N3 N -0.61245(7) -0.24444(6) -1.4203(2) 0.0204(4) Uani 1 1 d . . . . .
N7 N -0.59944(6) -0.29962(5) -0.9700(2) 0.0150(4) Uani 1 1 d . . . . .
N8 N -0.63971(7) -0.22829(5) -0.9932(2) 0.0137(4) Uani 1 1 d . . . . .
N5 N -0.57680(6) -0.22545(5) -1.1689(2) 0.0141(4) Uani 1 1 d . . . . .
C20 C -0.74608(9) -0.31813(6) -1.0613(3) 0.0207(5) Uani 1 1 d . . . . .
H20 H -0.7602 -0.3303 -0.9933 0.025 Uiso 1 1 calc R U . . .
C4 C -0.55748(9) -0.32192(6) -1.1480(3) 0.0189(5) Uani 1 1 d . . . . .
H4 H -0.5404 -0.3389 -1.1876 0.023 Uiso 1 1 calc R U . . .
N2 N -0.54608(7) -0.22667(5) -1.2667(2) 0.0157(4) Uani 1 1 d . . . . .
N4 N -0.56872(8) -0.29555(5) -1.2112(2) 0.0173(4) Uani 1 1 d . . . . .
C12 C -0.61286(8) -0.20138(6) -0.9899(2) 0.0148(4) Uani 1 1 d . . . . .
C10 C -0.60065(9) -0.32597(7) -0.7564(3) 0.0225(5) Uani 1 1 d . . . . .
H10 H -0.6114 -0.3261 -0.6687 0.027 Uiso 1 1 calc R U . . .
C2 C -0.51486(8) -0.19922(6) -1.2790(3) 0.0175(4) Uani 1 1 d . . . . .
H2A H -0.4936 -0.2047 -1.3472 0.026 Uiso 1 1 calc R U . . .
H2B H -0.5000 -0.1960 -1.1946 0.026 Uiso 1 1 calc R U . . .
H2C H -0.5301 -0.1786 -1.3033 0.026 Uiso 1 1 calc R U . . .
C7 C -0.57245(8) -0.32429(6) -1.0115(3) 0.0164(4) Uani 1 1 d . . . . .
C14 C -0.65184(9) -0.17678(6) -0.8105(3) 0.0192(5) Uani 1 1 d . . . . .
H14 H -0.6557 -0.1595 -0.7474 0.023 Uiso 1 1 calc R U . . .
C15 C -0.67987(8) -0.20368(6) -0.8143(3) 0.0174(4) Uani 1 1 d . . . . .
H15 H -0.7035 -0.2051 -0.7548 0.021 Uiso 1 1 calc R U . . .
C17 C -0.70313(8) -0.28374(6) -1.2522(3) 0.0163(4) Uani 1 1 d . . . . .
C13 C -0.61791(9) -0.17539(6) -0.9003(3) 0.0194(5) Uani 1 1 d . . . . .
H13 H -0.5985 -0.1570 -0.9004 0.023 Uiso 1 1 calc R U . . .
C11 C -0.61255(8) -0.30073(7) -0.8439(3) 0.0186(5) Uani 1 1 d . . . . .
H11 H -0.6309 -0.2834 -0.8127 0.022 Uiso 1 1 calc R U . . .
C9 C -0.57304(10) -0.35070(7) -0.7996(3) 0.0244(5) Uani 1 1 d . . . . .
H9 H -0.5640 -0.3679 -0.7414 0.029 Uiso 1 1 calc R U . . .
C8 C -0.55858(9) -0.35007(7) -0.9297(3) 0.0213(5) Uani 1 1 d . . . . .
H8 H -0.5396 -0.3669 -0.9618 0.026 Uiso 1 1 calc R U . . .
C5 C -0.57835(8) -0.20064(6) -1.0882(3) 0.0154(4) Uani 1 1 d . . . . .
H5 H -0.5581 -0.1828 -1.0923 0.019 Uiso 1 1 calc R U . . .
N1 N -0.55533(8) -0.29034(6) -1.3385(2) 0.0218(5) Uani 1 1 d . . . . .
C19 C -0.76703(9) -0.31156(6) -1.1791(3) 0.0211(5) Uani 1 1 d . . . . .
H19 H -0.7960 -0.3188 -1.1925 0.025 Uiso 1 1 calc R U . . .
C18 C -0.74520(8) -0.29431(6) -1.2771(3) 0.0193(5) Uani 1 1 d . . . . .
H18 H -0.7587 -0.2898 -1.3593 0.023 Uiso 1 1 calc R U . . .
C21 C -0.70392(8) -0.30667(6) -1.0440(3) 0.0183(4) Uani 1 1 d . . . . .
H21 H -0.6896 -0.3113 -0.9633 0.022 Uiso 1 1 calc R U . . .
C16 C -0.67272(8) -0.22880(6) -0.9073(3) 0.0161(4) Uani 1 1 d . . . . .
H16 H -0.6922 -0.2472 -0.9100 0.019 Uiso 1 1 calc R U . . .
C1 C -0.53540(15) -0.31786(8) -1.4101(4) 0.0408(10) Uani 1 1 d . . . . .
H1A H -0.5309 -0.3113 -1.5021 0.061 Uiso 1 1 calc R U . . .
H1B H -0.5544 -0.3375 -1.4067 0.061 Uiso 1 1 calc R U . . .
H1C H -0.5075 -0.3234 -1.3697 0.061 Uiso 1 1 calc R U . . .
N6 N -0.63889(7) -0.25948(6) -1.3286(2) 0.0175(4) Uani 1 1 d . . . . .
C3 C -0.63117(10) -0.22904(8) -1.5378(3) 0.0247(5) Uani 1 1 d . . . . .
H3A H -0.6093 -0.2151 -1.5813 0.037 Uiso 1 1 calc R U . . .
H3B H -0.6559 -0.2151 -1.5124 0.037 Uiso 1 1 calc R U . . .
H3C H -0.6409 -0.2465 -1.5986 0.037 Uiso 1 1 calc R U . . .
C6 C -0.67860(8) -0.26649(6) -1.3555(3) 0.0184(4) Uani 1 1 d . . . . .
H6 H -0.6913 -0.2608 -1.4377 0.022 Uiso 1 1 calc R U . . .
C22 C -0.65259(15) -0.38468(12) -1.1423(5) 0.0504(10) Uani 1 1 d . . . A 1
H22A H -0.6347 -0.3687 -1.1911 0.076 Uiso 1 1 calc R U . A 1
H22B H -0.6368 -0.4058 -1.1321 0.076 Uiso 1 1 calc R U . A 1
H22C H -0.6594 -0.3755 -1.0551 0.076 Uiso 1 1 calc R U . A 1
O1 O -0.6915(2) -0.39049(19) -1.2124(5) 0.128(3) Uani 1 1 d . . . A 1
H1 H -0.6967 -0.3741 -1.2618 0.192 Uiso 1 1 calc R U . 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
Zn1 Cl4 2.2788(7) . ?
Zn1 Cl3 2.2714(6) . ?
Zn1 Cl1 2.2799(7) . ?
Zn1 Cl2 2.2849(7) . ?
Co1 N9 2.156(2) . ?
Co1 N7 2.159(2) . ?
Co1 N8 2.130(2) . ?
Co1 N5 2.155(2) . ?
Co1 N4 2.140(2) . ?
Co1 N6 2.157(2) . ?
P1 S1 1.9107(9) . ?
P1 N3 1.683(2) . ?
P1 N2 1.691(2) . ?
P1 N1 1.689(2) . ?
N9 C17 1.348(3) . ?
N9 C21 1.342(3) . ?
N3 N6 1.377(3) . ?
N3 C3 1.462(4) . ?
N7 C7 1.359(3) . ?
N7 C11 1.343(3) . ?
N8 C12 1.360(3) . ?
N8 C16 1.343(3) . ?
N5 N2 1.375(3) . ?
N5 C5 1.288(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(4) . ?
C20 C21 1.393(4) . ?
C4 H4 0.9500 . ?
C4 N4 1.282(3) . ?
C4 C7 1.465(4) . ?
N2 C2 1.467(3) . ?
N4 N1 1.373(3) . ?
C12 C13 1.390(3) . ?
C12 C5 1.461(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C10 C9 1.378(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C7 C8 1.392(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C14 C13 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(4) . ?
C17 C18 1.391(3) . ?
C17 C6 1.466(4) . ?
C13 H13 0.9500 . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.394(4) . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?
N1 C1 1.456(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C21 H21 0.9500 . ?
C16 H16 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N6 C6 1.289(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 O1 1.418(7) . ?
O1 H1 0.8400 . ?

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
Cl4 Zn1 Cl1 108.49(3) . . ?
Cl4 Zn1 Cl2 113.01(3) . . ?
Cl3 Zn1 Cl4 107.11(3) . . ?
Cl3 Zn1 Cl1 109.99(3) . . ?
Cl3 Zn1 Cl2 106.96(3) . . ?
Cl1 Zn1 Cl2 111.17(3) . . ?
N9 Co1 N6 75.97(8) . . ?
N7 Co1 N9 92.26(8) . . ?
N7 Co1 N5 115.92(8) . . ?
N7 Co1 N6 149.19(8) . . ?
N8 Co1 N9 94.21(8) . . ?
N8 Co1 N7 93.43(8) . . ?
N8 Co1 N5 76.12(8) . . ?
N8 Co1 N4 149.21(9) . . ?
N8 Co1 N6 115.47(8) . . ?
N5 Co1 N9 150.38(8) . . ?
N5 Co1 N6 83.02(8) . . ?
N4 Co1 N9 114.52(8) . . ?
N4 Co1 N7 75.46(8) . . ?
N4 Co1 N5 83.07(8) . . ?
N4 Co1 N6 83.64(9) . . ?
N3 P1 S1 113.86(9) . . ?
N3 P1 N2 104.85(12) . . ?
N3 P1 N1 105.26(12) . . ?
N2 P1 S1 113.91(8) . . ?
N1 P1 S1 113.87(9) . . ?
N1 P1 N2 104.06(12) . . ?
C17 N9 Co1 113.40(17) . . ?
C21 N9 Co1 128.69(18) . . ?
C21 N9 C17 117.9(2) . . ?
N6 N3 P1 114.76(18) . . ?
N6 N3 C3 120.0(2) . . ?
C3 N3 P1 124.50(19) . . ?
C7 N7 Co1 113.38(17) . . ?
C11 N7 Co1 129.21(17) . . ?
C11 N7 C7 117.1(2) . . ?
C12 N8 Co1 113.96(16) . . ?
C16 N8 Co1 128.41(17) . . ?
C16 N8 C12 117.4(2) . . ?
N2 N5 Co1 122.94(15) . . ?
C5 N5 Co1 115.85(17) . . ?
C5 N5 N2 120.8(2) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
N4 C4 H4 121.9 . . ?
N4 C4 C7 116.1(2) . . ?
C7 C4 H4 121.9 . . ?
N5 N2 P1 114.78(16) . . ?
N5 N2 C2 119.3(2) . . ?
C2 N2 P1 121.44(17) . . ?
C4 N4 Co1 116.42(18) . . ?
C4 N4 N1 120.9(2) . . ?
N1 N4 Co1 121.29(17) . . ?
N8 C12 C13 122.7(2) . . ?
N8 C12 C5 116.4(2) . . ?
C13 C12 C5 120.9(2) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(3) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N7 C7 C4 116.1(2) . . ?
N7 C7 C8 122.9(2) . . ?
C8 C7 C4 121.0(2) . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.1(2) . . ?
C13 C14 H14 120.5 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.7(2) . . ?
C16 C15 H15 120.7 . . ?
N9 C17 C18 123.0(2) . . ?
N9 C17 C6 117.1(2) . . ?
C18 C17 C6 119.8(2) . . ?
C12 C13 C14 118.9(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N7 C11 C10 123.5(2) . . ?
N7 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C7 C8 C9 118.6(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N5 C5 C12 116.5(2) . . ?
N5 C5 H5 121.8 . . ?
C12 C5 H5 121.8 . . ?
N4 N1 P1 116.82(17) . . ?
N4 N1 C1 118.9(2) . . ?
C1 N1 P1 124.1(2) . . ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 119.1(2) . . ?
C18 C19 H19 120.5 . . ?
C17 C18 C19 118.5(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N9 C21 C20 122.6(3) . . ?
N9 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N8 C16 C15 123.3(2) . . ?
N8 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 N6 Co1 122.48(17) . . ?
C6 N6 Co1 115.82(18) . . ?
C6 N6 N3 121.2(2) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C17 C6 H6 121.8 . . ?
N6 C6 C17 116.4(2) . . ?
N6 C6 H6 121.8 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
C22 O1 H1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N9 C17 C18 -175.7(2) . . . . ?
Co1 N9 C17 C6 6.0(3) . . . . ?
Co1 N9 C21 C20 175.33(19) . . . . ?
Co1 N7 C7 C4 7.4(3) . . . . ?
Co1 N7 C7 C8 -174.2(2) . . . . ?
Co1 N7 C11 C10 172.1(2) . . . . ?
Co1 N8 C12 C13 -173.4(2) . . . . ?
Co1 N8 C12 C5 7.8(3) . . . . ?
Co1 N8 C16 C15 172.45(19) . . . . ?
Co1 N5 N2 P1 30.6(2) . . . . ?
Co1 N5 N2 C2 -172.79(17) . . . . ?
Co1 N5 C5 C12 -8.3(3) . . . . ?
Co1 N4 N1 P1 31.2(3) . . . . ?
Co1 N4 N1 C1 -154.1(3) . . . . ?
Co1 N6 C6 C17 -10.5(3) . . . . ?
P1 N3 N6 Co1 32.3(3) . . . . ?
P1 N3 N6 C6 -156.3(2) . . . . ?
S1 P1 N3 N6 160.88(16) . . . . ?
S1 P1 N3 C3 -9.3(3) . . . . ?
S1 P1 N2 N5 163.52(15) . . . . ?
S1 P1 N2 C2 7.5(2) . . . . ?
S1 P1 N1 N4 162.10(17) . . . . ?
S1 P1 N1 C1 -12.3(3) . . . . ?
N9 C17 C18 C19 -0.4(4) . . . . ?
N9 C17 C6 N6 2.9(3) . . . . ?
N3 P1 N2 N5 38.4(2) . . . . ?
N3 P1 N2 C2 -117.6(2) . . . . ?
N3 P1 N1 N4 -72.5(2) . . . . ?
N3 P1 N1 C1 113.1(3) . . . . ?
N3 N6 C6 C17 177.5(2) . . . . ?
N7 C7 C8 C9 0.1(4) . . . . ?
N8 C12 C13 C14 -0.2(4) . . . . ?
N8 C12 C5 N5 0.3(3) . . . . ?
C20 C19 C18 C17 -1.1(4) . . . . ?
C4 N4 N1 P1 -162.8(2) . . . . ?
C4 N4 N1 C1 12.0(4) . . . . ?
C4 C7 C8 C9 178.5(2) . . . . ?
N2 P1 N3 N6 -74.0(2) . . . . ?
N2 P1 N3 C3 115.8(2) . . . . ?
N2 P1 N1 N4 37.5(2) . . . . ?
N2 P1 N1 C1 -136.9(3) . . . . ?
N2 N5 C5 C12 178.6(2) . . . . ?
N4 C4 C7 N7 5.1(4) . . . . ?
N4 C4 C7 C8 -173.4(3) . . . . ?
C12 N8 C16 C15 -1.6(4) . . . . ?
C10 C9 C8 C7 0.3(4) . . . . ?
C7 N7 C11 C10 -1.4(4) . . . . ?
C7 C4 N4 Co1 -15.3(3) . . . . ?
C7 C4 N4 N1 178.0(2) . . . . ?
C14 C15 C16 N8 0.4(4) . . . . ?
C15 C14 C13 C12 -1.0(4) . . . . ?
C17 N9 C21 C20 -1.7(4) . . . . ?
C13 C12 C5 N5 -178.5(2) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C11 N7 C7 C4 -178.1(2) . . . . ?
C11 N7 C7 C8 0.4(4) . . . . ?
C11 C10 C9 C8 -1.2(4) . . . . ?
C9 C10 C11 N7 1.9(4) . . . . ?
C5 N5 N2 P1 -156.8(2) . . . . ?
C5 N5 N2 C2 -0.2(3) . . . . ?
C5 C12 C13 C14 178.5(2) . . . . ?
N1 P1 N3 N6 35.5(2) . . . . ?
N1 P1 N3 C3 -134.7(2) . . . . ?
N1 P1 N2 N5 -71.9(2) . . . . ?
N1 P1 N2 C2 132.1(2) . . . . ?
C19 C20 C21 N9 0.3(4) . . . . ?
C18 C17 C6 N6 -175.4(2) . . . . ?
C21 N9 C17 C18 1.7(4) . . . . ?
C21 N9 C17 C6 -176.5(2) . . . . ?
C21 C20 C19 C18 1.1(4) . . . . ?
C16 N8 C12 C13 1.4(4) . . . . ?
C16 N8 C12 C5 -177.3(2) . . . . ?
C3 N3 N6 Co1 -157.0(2) . . . . ?
C3 N3 N6 C6 14.4(4) . . . . ?
C6 C17 C18 C19 177.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.982(8)
2 0.018(8)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2144915'
loop_
_audit_author_name
_audit_author_address
'Maria Angeles Palacios Lopez'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_audit_creation_date             2022-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        'compound 3'
_chemical_formula_moiety         
'C21 H24 Co N9 P S, 2(Cl O4), C H4 O, C0.679 H2.038 O0.35'
_chemical_formula_sum            'C22.68 H30.05 Cl2 Co N9 O9.35 P S'
_chemical_formula_weight         771.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9742(8)
_cell_length_b                   32.745(3)
_cell_length_c                   10.9213(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.079(2)
_cell_angle_gamma                90
_cell_volume                     3126.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.717
_cell_measurement_theta_min      2.283
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.674
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7612
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1070 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.7612.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.272
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32081
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.740
_diffrn_reflns_theta_min         2.283
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7534
_reflns_number_total             8032
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.629
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.629
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1841
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C14(H14), C21(H21), C6(H6), C11(H11), C10(H10), C18(H18), C5(H5),
 C13(H13), C8(H8), C15(H15), C9(H9), C16(H16), C20(H20), C4(H4)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C)
3.c Idealised tetrahedral OH refined as rotating group:
 O9(H9A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.22115(3) 0.14361(2) 0.33993(2) 0.01590(12) Uani 1 1 d . . . . .
Cl1 Cl 0.01041(5) 0.27835(2) 0.32963(4) 0.02041(14) Uani 1 1 d . . . . .
P1 P 0.04201(6) 0.10704(2) 0.05512(5) 0.01944(15) Uani 1 1 d . . . . .
Cl2 Cl 0.66278(7) 0.07704(2) 0.28090(5) 0.03263(17) Uani 1 1 d . . . . .
S1 S -0.05832(6) 0.08671(2) -0.10643(5) 0.02689(16) Uani 1 1 d . . . . .
N1 N -0.0505(2) 0.14545(6) 0.10944(16) 0.0212(4) Uani 1 1 d . . . . .
N5 N 0.17762(19) 0.08143(5) 0.27699(15) 0.0187(3) Uani 1 1 d . . . . .
N9 N 0.36443(19) 0.19594(5) 0.36556(16) 0.0198(3) Uani 1 1 d . . . . .
N7 N 0.09747(19) 0.15829(5) 0.48250(15) 0.0171(3) Uani 1 1 d . . . . .
N6 N 0.27031(19) 0.15385(6) 0.15802(15) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.0751(2) 0.07092(6) 0.16827(15) 0.0213(4) Uani 1 1 d . . . . .
N3 N 0.2139(2) 0.12835(6) 0.05678(16) 0.0222(4) Uani 1 1 d . . . . .
C12 C 0.3415(2) 0.06801(7) 0.47179(18) 0.0202(4) Uani 1 1 d . . . . .
N8 N 0.37644(19) 0.10817(6) 0.47766(15) 0.0197(3) Uani 1 1 d . . . . .
C7 C -0.0523(2) 0.16632(6) 0.43579(19) 0.0193(4) Uani 1 1 d . . . . .
O7 O 0.6946(2) 0.07805(6) 0.15866(16) 0.0369(4) Uani 1 1 d . . . . .
C17 C 0.4363(2) 0.20243(7) 0.27011(18) 0.0202(4) Uani 1 1 d . . . . .
C19 C 0.5913(2) 0.25492(7) 0.3858(2) 0.0256(4) Uani 1 1 d . . . . .
H19 H 0.6713 0.2744 0.3941 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5258(3) 0.05484(8) 0.6643(2) 0.0312(5) Uani 1 1 d . . . . .
H14 H 0.5762 0.0367 0.7282 0.037 Uiso 1 1 calc R U . . .
O4 O 0.0518(3) 0.26308(7) 0.45589(16) 0.0480(6) Uani 1 1 d . . . . .
C1 C -0.1987(2) 0.16100(7) 0.0394(2) 0.0257(4) Uani 1 1 d . . . . .
H1A H -0.2081 0.1565 -0.0507 0.039 Uiso 1 1 calc R U . . .
H1B H -0.2057 0.1903 0.0556 0.039 Uiso 1 1 calc R U . . .
H1C H -0.2813 0.1466 0.0666 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4016(2) 0.22013(7) 0.46668(19) 0.0221(4) Uani 1 1 d . . . . .
H21 H 0.3472 0.2170 0.5313 0.027 Uiso 1 1 calc R U . . .
C2 C 0.0087(3) 0.02986(7) 0.1539(2) 0.0266(4) Uani 1 1 d . . . . .
H2A H -0.0690 0.0283 0.0749 0.040 Uiso 1 1 calc R U . . .
H2B H -0.0386 0.0240 0.2245 0.040 Uiso 1 1 calc R U . . .
H2C H 0.0894 0.0098 0.1526 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3858(2) 0.17680(7) 0.15877(18) 0.0218(4) Uani 1 1 d . . . . .
H6 H 0.4359 0.1772 0.0909 0.026 Uiso 1 1 calc R U . . .
O2 O -0.1060(2) 0.25407(7) 0.25235(17) 0.0434(5) Uani 1 1 d . . . . .
C11 C 0.1479(2) 0.15754(6) 0.60767(18) 0.0191(4) Uani 1 1 d . . . . .
H11 H 0.2531 0.1522 0.6418 0.023 Uiso 1 1 calc R U . . .
C10 C 0.0524(3) 0.16433(6) 0.68982(19) 0.0224(4) Uani 1 1 d . . . . .
H10 H 0.0916 0.1630 0.7781 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5495(2) 0.23167(7) 0.2774(2) 0.0247(4) Uani 1 1 d . . . . .
H18 H 0.5976 0.2357 0.2093 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2297(2) 0.05404(7) 0.36214(18) 0.0200(4) Uani 1 1 d . . . . .
H5 H 0.1963 0.0264 0.3531 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4125(3) 0.04074(7) 0.5645(2) 0.0261(4) Uani 1 1 d . . . . .
H13 H 0.3838 0.0128 0.5597 0.031 Uiso 1 1 calc R U . . .
C8 C -0.1536(2) 0.17382(7) 0.5121(2) 0.0244(4) Uani 1 1 d . . . . .
H8 H -0.2582 0.1795 0.4764 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5638(3) 0.09595(8) 0.6687(2) 0.0310(5) Uani 1 1 d . . . . .
H15 H 0.6411 0.1064 0.7355 0.037 Uiso 1 1 calc R U . . .
O5 O 0.6041(2) 0.11603(7) 0.3059(2) 0.0455(5) Uani 1 1 d . . . . .
C9 C -0.0995(3) 0.17292(7) 0.6416(2) 0.0250(4) Uani 1 1 d . . . . .
H9 H -0.1663 0.1781 0.6960 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4867(2) 0.12155(8) 0.5736(2) 0.0253(4) Uani 1 1 d . . . . .
H16 H 0.5133 0.1497 0.5766 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5155(2) 0.24943(7) 0.4818(2) 0.0241(4) Uani 1 1 d . . . . .
H20 H 0.5410 0.2654 0.5562 0.029 Uiso 1 1 calc R U . . .
O3 O 0.1394(3) 0.28092(12) 0.2801(2) 0.0784(10) Uani 1 1 d . . . . .
O8 O 0.8062(4) 0.06972(14) 0.3699(2) 0.1039(14) Uani 1 1 d . . . . .
C3 C 0.3182(3) 0.11066(11) -0.0145(2) 0.0408(7) Uani 1 1 d . . . . .
H3A H 0.4056 0.0982 0.0437 0.061 Uiso 1 1 calc R U . . .
H3B H 0.3547 0.1322 -0.0628 0.061 Uiso 1 1 calc R U . . .
H3C H 0.2641 0.0898 -0.0721 0.061 Uiso 1 1 calc R U . . .
O6 O 0.5547(4) 0.04606(8) 0.2865(4) 0.0964(13) Uani 1 1 d . . . . .
O1 O -0.0517(5) 0.31770(9) 0.3389(4) 0.1158(16) Uani 1 1 d . . . . .
O9 O 0.8823(2) 0.04125(6) 0.61909(16) 0.0328(4) Uani 1 1 d . . . . .
H9A H 0.8281 0.0483 0.5491 0.049 Uiso 1 1 calc R U . . .
C4 C -0.1055(2) 0.16434(7) 0.29990(19) 0.0226(4) Uani 1 1 d . . . . .
H4 H -0.2057 0.1728 0.2590 0.027 Uiso 1 1 calc R U . . .
N4 N -0.01014(19) 0.15058(6) 0.23756(16) 0.0190(3) Uani 1 1 d . . . . .
C22 C 1.0384(3) 0.04613(8) 0.6181(2) 0.0286(5) Uani 1 1 d . . . . .
H22A H 1.0514 0.0708 0.5706 0.043 Uiso 1 1 calc R U . . .
H22B H 1.0737 0.0223 0.5784 0.043 Uiso 1 1 calc R U . . .
H22C H 1.0986 0.0487 0.7046 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3553(6) 0.01919(17) 0.1029(6) 0.0583(18) Uani 0.679(12) 1 d . . P . .
H23A H 0.3009 0.0445 0.0734 0.087 Uiso 0.679(12) 1 calc R U P . .
H23B H 0.4333 0.0247 0.1797 0.087 Uiso 0.679(12) 1 calc R U P . .
H23C H 0.2826 -0.0011 0.1206 0.087 Uiso 0.679(12) 1 calc R U P . .
O10 O 0.4258(12) 0.0041(4) 0.0096(11) 0.109(6) Uani 0.350(12) 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
Co1 N5 2.1561(18) . ?
Co1 N9 2.1224(18) . ?
Co1 N7 2.1609(16) . ?
Co1 N6 2.1566(16) . ?
Co1 N8 2.1454(17) . ?
Co1 N4 2.1354(17) . ?
Cl1 O4 1.4345(19) . ?
Cl1 O2 1.4274(17) . ?
Cl1 O3 1.387(2) . ?
Cl1 O1 1.417(3) . ?
P1 S1 1.9100(8) . ?
P1 N1 1.6869(19) . ?
P1 N2 1.6878(18) . ?
P1 N3 1.6892(19) . ?
Cl2 O7 1.4273(17) . ?
Cl2 O5 1.431(2) . ?
Cl2 O8 1.447(3) . ?
Cl2 O6 1.414(3) . ?
N1 C1 1.467(2) . ?
N1 N4 1.374(2) . ?
N5 N2 1.371(2) . ?
N5 C5 1.300(2) . ?
N9 C17 1.361(2) . ?
N9 C21 1.338(3) . ?
N7 C7 1.351(2) . ?
N7 C11 1.340(2) . ?
N6 N3 1.387(3) . ?
N6 C6 1.279(3) . ?
N2 C2 1.464(3) . ?
N3 C3 1.466(3) . ?
C12 N8 1.350(3) . ?
C12 C5 1.452(3) . ?
C12 C13 1.392(3) . ?
N8 C16 1.341(3) . ?
C7 C8 1.388(3) . ?
C7 C4 1.454(3) . ?
C17 C6 1.463(3) . ?
C17 C18 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.386(3) . ?
C19 C20 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(3) . ?
C14 C15 1.387(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.384(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.392(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.374(3) . ?
C18 H18 0.9500 . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C9 H9 0.9500 . ?
C16 H16 0.9500 . ?
C20 H20 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O9 H9A 0.8400 . ?
O9 C22 1.413(3) . ?
C4 H4 0.9500 . ?
C4 N4 1.289(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 O10 1.405(10) . ?
O10 O10 1.42(2) 3_655 ?

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
N5 Co1 N7 110.74(6) . . ?
N5 Co1 N6 85.02(7) . . ?
N9 Co1 N5 149.89(7) . . ?
N9 Co1 N7 96.89(7) . . ?
N9 Co1 N6 75.63(7) . . ?
N9 Co1 N8 93.79(7) . . ?
N9 Co1 N4 118.09(7) . . ?
N6 Co1 N7 151.01(7) . . ?
N8 Co1 N5 75.81(7) . . ?
N8 Co1 N7 88.46(6) . . ?
N8 Co1 N6 119.62(6) . . ?
N4 Co1 N5 81.35(7) . . ?
N4 Co1 N7 75.91(6) . . ?
N4 Co1 N6 83.01(6) . . ?
N4 Co1 N8 145.60(7) . . ?
O2 Cl1 O4 111.70(12) . . ?
O3 Cl1 O4 109.78(15) . . ?
O3 Cl1 O2 111.55(13) . . ?
O3 Cl1 O1 110.5(3) . . ?
O1 Cl1 O4 105.59(19) . . ?
O1 Cl1 O2 107.57(18) . . ?
N1 P1 S1 114.72(7) . . ?
N1 P1 N3 102.08(10) . . ?
N2 P1 S1 113.58(7) . . ?
N2 P1 N1 106.50(9) . . ?
N2 P1 N3 105.83(9) . . ?
N3 P1 S1 113.10(7) . . ?
O7 Cl2 O5 108.56(12) . . ?
O7 Cl2 O8 107.23(14) . . ?
O5 Cl2 O8 109.25(19) . . ?
O6 Cl2 O7 109.96(18) . . ?
O6 Cl2 O5 110.24(15) . . ?
O6 Cl2 O8 111.5(3) . . ?
C1 N1 P1 122.38(15) . . ?
N4 N1 P1 114.33(13) . . ?
N4 N1 C1 119.18(17) . . ?
N2 N5 Co1 123.42(13) . . ?
C5 N5 Co1 114.43(14) . . ?
C5 N5 N2 120.53(18) . . ?
C17 N9 Co1 113.77(14) . . ?
C21 N9 Co1 128.11(14) . . ?
C21 N9 C17 117.80(18) . . ?
C7 N7 Co1 113.61(13) . . ?
C11 N7 Co1 128.42(13) . . ?
C11 N7 C7 117.79(17) . . ?
N3 N6 Co1 121.80(13) . . ?
C6 N6 Co1 114.83(14) . . ?
C6 N6 N3 120.54(17) . . ?
N5 N2 P1 115.48(14) . . ?
N5 N2 C2 120.03(16) . . ?
C2 N2 P1 124.40(14) . . ?
N6 N3 P1 115.16(13) . . ?
N6 N3 C3 119.97(18) . . ?
C3 N3 P1 121.51(17) . . ?
N8 C12 C5 117.13(17) . . ?
N8 C12 C13 121.8(2) . . ?
C13 C12 C5 121.0(2) . . ?
C12 N8 Co1 112.74(13) . . ?
C16 N8 Co1 128.19(15) . . ?
C16 N8 C12 118.53(18) . . ?
N7 C7 C8 122.59(19) . . ?
N7 C7 C4 116.47(17) . . ?
C8 C7 C4 120.84(18) . . ?
N9 C17 C6 115.83(18) . . ?
N9 C17 C18 122.2(2) . . ?
C18 C17 C6 121.98(18) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.4(2) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C15 C14 C13 118.7(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N9 C21 H21 118.4 . . ?
N9 C21 C20 123.25(19) . . ?
C20 C21 H21 118.4 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C6 C17 116.15(17) . . ?
N6 C6 H6 121.9 . . ?
C17 C6 H6 121.9 . . ?
N7 C11 H11 118.7 . . ?
N7 C11 C10 122.68(19) . . ?
C10 C11 H11 118.7 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.18(19) . . ?
C9 C10 H10 120.4 . . ?
C17 C18 C19 118.82(19) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N5 C5 C12 116.2(2) . . ?
N5 C5 H5 121.9 . . ?
C12 C5 H5 121.9 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.3 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.9(2) . . ?
C9 C8 H8 120.6 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
C10 C9 C8 118.87(19) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N8 C16 C15 122.7(2) . . ?
N8 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.4(2) . . ?
C21 C20 H20 120.8 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C22 O9 H9A 109.5 . . ?
C7 C4 H4 121.6 . . ?
N4 C4 C7 116.77(17) . . ?
N4 C4 H4 121.6 . . ?
N1 N4 Co1 121.41(12) . . ?
C4 N4 Co1 116.33(14) . . ?
C4 N4 N1 121.79(17) . . ?
O9 C22 H22A 109.5 . . ?
O9 C22 H22B 109.5 . . ?
O9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C23 H23A 109.5 . . ?
O10 C23 H23B 109.5 . . ?
O10 C23 H23C 109.5 . . ?
C23 O10 O10 139.9(12) . 3_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N5 N2 P1 26.2(2) . . . . ?
Co1 N5 N2 C2 -157.07(15) . . . . ?
Co1 N5 C5 C12 -16.0(2) . . . . ?
Co1 N9 C17 C6 9.2(2) . . . . ?
Co1 N9 C17 C18 -171.23(16) . . . . ?
Co1 N9 C21 C20 168.98(16) . . . . ?
Co1 N7 C7 C8 175.77(16) . . . . ?
Co1 N7 C7 C4 -0.6(2) . . . . ?
Co1 N7 C11 C10 -174.26(15) . . . . ?
Co1 N6 N3 P1 31.6(2) . . . . ?
Co1 N6 N3 C3 -128.0(2) . . . . ?
Co1 N6 C6 C17 -18.6(2) . . . . ?
Co1 N8 C16 C15 169.26(17) . . . . ?
P1 N1 N4 Co1 38.60(19) . . . . ?
P1 N1 N4 C4 -149.51(18) . . . . ?
S1 P1 N1 C1 1.81(19) . . . . ?
S1 P1 N1 N4 158.79(12) . . . . ?
S1 P1 N2 N5 164.94(12) . . . . ?
S1 P1 N2 C2 -11.7(2) . . . . ?
S1 P1 N3 N6 161.71(12) . . . . ?
S1 P1 N3 C3 -39.0(2) . . . . ?
N1 P1 N2 N5 -67.83(16) . . . . ?
N1 P1 N2 C2 115.56(18) . . . . ?
N1 P1 N3 N6 37.92(16) . . . . ?
N1 P1 N3 C3 -162.82(19) . . . . ?
N9 C17 C6 N6 6.4(3) . . . . ?
N9 C17 C18 C19 0.3(3) . . . . ?
N9 C21 C20 C19 2.2(3) . . . . ?
N7 C7 C8 C9 -0.3(3) . . . . ?
N7 C7 C4 N4 7.8(3) . . . . ?
N7 C11 C10 C9 -1.2(3) . . . . ?
N2 P1 N1 C1 -124.74(17) . . . . ?
N2 P1 N1 N4 32.24(17) . . . . ?
N2 P1 N3 N6 -73.33(16) . . . . ?
N2 P1 N3 C3 85.9(2) . . . . ?
N2 N5 C5 C12 178.00(16) . . . . ?
N3 P1 N1 C1 124.51(17) . . . . ?
N3 P1 N1 N4 -78.52(15) . . . . ?
N3 P1 N2 N5 40.27(17) . . . . ?
N3 P1 N2 C2 -136.34(17) . . . . ?
N3 N6 C6 C17 -179.87(17) . . . . ?
C12 N8 C16 C15 -1.6(3) . . . . ?
N8 C12 C5 N5 2.6(3) . . . . ?
N8 C12 C13 C14 -1.9(3) . . . . ?
C7 N7 C11 C10 0.5(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C4 N4 Co1 -11.0(3) . . . . ?
C7 C4 N4 N1 176.69(18) . . . . ?
C17 N9 C21 C20 -4.2(3) . . . . ?
C14 C15 C16 N8 0.3(4) . . . . ?
C1 N1 N4 Co1 -163.63(15) . . . . ?
C1 N1 N4 C4 8.3(3) . . . . ?
C21 N9 C17 C6 -176.70(18) . . . . ?
C21 N9 C17 C18 2.9(3) . . . . ?
C6 N6 N3 P1 -168.38(16) . . . . ?
C6 N6 N3 C3 32.0(3) . . . . ?
C6 C17 C18 C19 179.87(19) . . . . ?
C11 N7 C7 C8 0.2(3) . . . . ?
C11 N7 C7 C4 -176.20(18) . . . . ?
C11 C10 C9 C8 1.1(3) . . . . ?
C18 C17 C6 N6 -173.2(2) . . . . ?
C18 C19 C20 C21 1.2(3) . . . . ?
C5 N5 N2 P1 -169.18(15) . . . . ?
C5 N5 N2 C2 7.6(3) . . . . ?
C5 C12 N8 Co1 12.1(2) . . . . ?
C5 C12 N8 C16 -175.62(18) . . . . ?
C5 C12 C13 C14 176.1(2) . . . . ?
C13 C12 N8 Co1 -169.77(16) . . . . ?
C13 C12 N8 C16 2.5(3) . . . . ?
C13 C12 C5 N5 -175.54(19) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C8 C7 C4 N4 -168.7(2) . . . . ?
C15 C14 C13 C12 0.5(4) . . . . ?
C20 C19 C18 C17 -2.3(3) . . . . ?
C4 C7 C8 C9 176.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_preparation       'Magnetic properties'
