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

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

data_mo_CoBimipyTCLCat_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2262731'
loop_
_audit_author_name
_audit_author_address
'Igor A. V. Maldonado'
;Universidade Federal do Rio de Janeiro
Brazil
;
_audit_update_record             
;
2023-05-13 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H22 Cl4 Co N6 O2 1+, P F6 1-, O'
_chemical_formula_sum            'C23 H22 Cl4 Co F6 N6 O3 P'
_chemical_formula_weight         776.16

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'
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'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.8538(5)
_cell_length_b                   19.1183(10)
_cell_length_c                   17.5365(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.149(2)
_cell_angle_gamma                90
_cell_volume                     2963.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    9548
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.29
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    1.071
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8584
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   fine-focus
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            99627
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.130
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5626
_reflns_number_gt                4714
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+4.3197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5626
_refine_ls_number_parameters     574
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N6 N 0.4994(3) 0.30727(14) 0.78421(13) 0.0389(6) Uani 1 1 d . . . . .
N5 N 0.5749(2) 0.24590(11) 0.68815(12) 0.0261(5) Uani 1 1 d . . . . .
N3 N 0.6353(3) 0.34909(11) 0.59404(12) 0.0289(5) Uani 1 1 d . . . . .
N1 N 0.4545(3) 0.25481(12) 0.53697(13) 0.0317(5) Uani 1 1 d . . . . .
N2 N 0.3029(3) 0.32055(17) 0.46499(14) 0.0488(7) Uani 1 1 d . . . . .
C23 C 0.4465(5) 0.3667(2) 0.82861(19) 0.0595(10) Uani 1 1 d . . . . .
H6A H 0.479500 0.409596 0.806438 0.089 Uiso 1 1 calc R U . . .
H6B H 0.487381 0.363276 0.880315 0.089 Uiso 1 1 calc R U . . .
H6C H 0.338018 0.366081 0.828084 0.089 Uiso 1 1 calc R U . . .
C22 C 0.5159(4) 0.23926(19) 0.80836(18) 0.0453(8) Uani 1 1 d . . . . .
C21 C 0.5628(3) 0.20166(17) 0.74925(17) 0.0360(7) Uani 1 1 d . . . . .
N4 N 0.8565(2) 0.23610(11) 0.63201(12) 0.0265(5) Uani 1 1 d . . . . .
C20 C 0.5374(3) 0.30898(15) 0.71139(15) 0.0300(6) Uani 1 1 d . . . . .
C19 C 0.5349(4) 0.36840(16) 0.65789(17) 0.0356(7) Uani 1 1 d . . . . .
C7 C 0.3325(4) 0.2151(2) 0.51343(19) 0.0444(8) Uani 1 1 d . . . . .
C8 C 0.2387(4) 0.2555(2) 0.4691(2) 0.0578(10) Uani 1 1 d . . . . .
C9 C 0.2410(5) 0.3813(2) 0.4225(2) 0.0776(14) Uani 1 1 d . . . . .
H13A H 0.141598 0.370373 0.401173 0.116 Uiso 1 1 calc R U . . .
H13B H 0.305639 0.392714 0.382065 0.116 Uiso 1 1 calc R U . . .
H13C H 0.235364 0.420520 0.456388 0.116 Uiso 1 1 calc R U . . .
C10 C 0.4352(3) 0.31782(16) 0.50655(15) 0.0357(7) Uani 1 1 d . . . . .
C12 C 0.7836(4) 0.38679(16) 0.6063(2) 0.0409(7) Uani 1 1 d . . . . .
C11 C 0.5561(4) 0.37066(16) 0.52006(17) 0.0380(7) Uani 1 1 d . . . . .
C13 C 0.9141(4) 0.34832(16) 0.5730(2) 0.0406(7) Uani 1 1 d . . . . .
C14 C 0.9608(3) 0.28588(15) 0.62028(17) 0.0351(6) Uani 1 1 d . . . . .
C18 C 1.1058(4) 0.2790(2) 0.6528(2) 0.0522(9) Uani 1 1 d . . . . .
C17 C 1.1463(4) 0.2217(2) 0.6958(2) 0.0579(10) Uani 1 1 d . . . . .
C16 C 1.0401(4) 0.17087(19) 0.70684(19) 0.0443(8) Uani 1 1 d . . . . .
C15 C 0.8971(3) 0.17935(16) 0.67429(16) 0.0325(6) Uani 1 1 d . . . . .
O1 O 0.6374(2) 0.14544(9) 0.58102(10) 0.0282(4) Uani 1 1 d D . . . .
O2 O 0.7295(2) 0.24280(9) 0.48957(10) 0.0295(4) Uani 1 1 d D . . . .
P P 0.20735(10) 0.52195(4) 0.64064(5) 0.0428(2) Uani 1 1 d D . . . .
Co1 Co 0.65038(4) 0.24277(2) 0.58769(2) 0.02270(10) Uani 1 1 d . . . . .
F5 F 0.3799(3) 0.5300(2) 0.6281(3) 0.1424(16) Uani 1 1 d . . . . .
F1 F 0.0347(3) 0.51099(19) 0.6496(2) 0.1185(12) Uani 1 1 d . . . . .
O3A O 0.6078(18) 0.5436(8) 0.7959(10) 0.216(6) Uani 0.5 1 d . U P A 1
O3 O 0.6966(18) 0.5160(9) 0.7402(9) 0.219(7) Uani 0.5 1 d . . P B 2
F3 F 0.1535(11) 0.5138(6) 0.5551(3) 0.132(3) Uani 0.5484 1 d D . P C 1
F4 F 0.2119(9) 0.4431(3) 0.6536(6) 0.111(4) Uani 0.5484 1 d D . P C 1
F6 F 0.2529(17) 0.5352(6) 0.7238(4) 0.171(6) Uani 0.5484 1 d D . P C 1
F2 F 0.2095(12) 0.6024(3) 0.6273(5) 0.113(4) Uani 0.5484 1 d D . P C 1
F3A F 0.2419(11) 0.4731(7) 0.5740(5) 0.149(4) Uani 0.4516 1 d D . P C 2
F2A F 0.1690(12) 0.5832(9) 0.5898(11) 0.191(9) Uani 0.4516 1 d D . P C 2
F4A F 0.2504(12) 0.4561(6) 0.6917(7) 0.132(6) Uani 0.4516 1 d D . P C 2
F6A F 0.1886(16) 0.5619(7) 0.7134(6) 0.136(6) Uani 0.4516 1 d D . P C 2
H58 H 0.502(4) 0.227(2) 0.858(2) 0.062(11) Uiso 1 1 d . . . . .
H49 H 0.588(3) 0.1555(17) 0.7456(17) 0.035(8) Uiso 1 1 d . . . . .
H64 H 0.571(3) 0.4113(18) 0.6807(17) 0.038(8) Uiso 1 1 d . . . . .
H50 H 0.436(4) 0.3773(17) 0.6373(18) 0.043(9) Uiso 1 1 d . . . . .
H59 H 0.325(4) 0.1694(18) 0.5278(18) 0.041(9) Uiso 1 1 d . . . . .
H62 H 0.150(5) 0.245(2) 0.449(2) 0.063(12) Uiso 1 1 d . . . . .
H54 H 0.771(4) 0.4335(18) 0.5828(18) 0.044(9) Uiso 1 1 d . . . . .
H51 H 0.803(4) 0.3910(17) 0.661(2) 0.045(9) Uiso 1 1 d . . . . .
H57 H 0.626(3) 0.3679(16) 0.4824(18) 0.036(8) Uiso 1 1 d . . . . .
H56 H 0.513(4) 0.4175(19) 0.5237(18) 0.045(9) Uiso 1 1 d . . . . .
H53 H 0.892(4) 0.3334(18) 0.520(2) 0.046(9) Uiso 1 1 d . . . . .
H52 H 1.001(4) 0.3804(18) 0.5735(18) 0.046(9) Uiso 1 1 d . . . . .
H60 H 1.178(5) 0.315(2) 0.646(2) 0.071(12) Uiso 1 1 d . . . . .
H63 H 1.242(5) 0.218(2) 0.714(3) 0.084(14) Uiso 1 1 d . . . . .
H61 H 1.066(4) 0.1295(19) 0.734(2) 0.055(10) Uiso 1 1 d . . . . .
H48 H 0.822(4) 0.1456(17) 0.6807(18) 0.040(9) Uiso 1 1 d . . . . .
C1A C 0.704(2) 0.1234(9) 0.5189(8) 0.0275(15) Uani 0.6601 1 d D . P D 1
C2A C 0.756(2) 0.1767(5) 0.4712(11) 0.0258(9) Uani 0.6601 1 d D . P D 1
C3A C 0.8273(17) 0.1572(7) 0.4063(8) 0.0307(16) Uani 0.6601 1 d D . P D 1
C4A C 0.8479(10) 0.0874(6) 0.3864(5) 0.042(2) Uani 0.6601 1 d D . P D 1
C5A C 0.7981(12) 0.0358(4) 0.4346(6) 0.054(3) Uani 0.6601 1 d D . P D 1
C6A C 0.7272(16) 0.0545(6) 0.5003(6) 0.042(3) Uani 0.6601 1 d D . P D 1
Cl1A Cl 0.8892(14) 0.2215(7) 0.3464(6) 0.0429(18) Uani 0.6601 1 d D . P D 1
Cl2A Cl 0.9419(4) 0.06406(19) 0.30649(18) 0.0763(9) Uani 0.6601 1 d D . P D 1
Cl3A Cl 0.8290(5) -0.05133(13) 0.41502(18) 0.1160(13) Uani 0.6601 1 d D . P D 1
Cl4A Cl 0.6628(6) -0.0076(3) 0.5619(3) 0.0665(11) Uani 0.6601 1 d D . P D 1
C1B C 0.719(4) 0.1265(17) 0.5222(16) 0.0275(15) Uani 0.3399 1 d D . P D 2
C2B C 0.764(5) 0.1775(9) 0.470(2) 0.0258(9) Uani 0.3399 1 d D . P D 2
C3B C 0.850(4) 0.1603(13) 0.4081(17) 0.0307(16) Uani 0.3399 1 d D . P D 2
C4B C 0.8906(16) 0.0899(13) 0.4008(9) 0.034(4) Uani 0.3399 1 d D . P D 2
C5B C 0.8486(19) 0.0392(7) 0.4510(12) 0.038(4) Uani 0.3399 1 d D . P D 2
C6B C 0.759(4) 0.0570(13) 0.5118(14) 0.042(3) Uani 0.3399 1 d D . P D 2
Cl1B Cl 0.899(3) 0.2275(14) 0.3479(10) 0.040(3) Uani 0.3399 1 d D . P D 2
Cl2B Cl 0.9977(6) 0.0700(4) 0.3241(4) 0.0642(15) Uani 0.3399 1 d D . P D 2
Cl3B Cl 0.9046(5) -0.0457(3) 0.4385(3) 0.0674(12) Uani 0.3399 1 d D . P D 2
Cl4B Cl 0.7126(11) -0.0059(7) 0.5773(7) 0.0595(18) Uani 0.3399 1 d D . P D 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
N6 C20 1.339(3) . ?
N6 C22 1.373(4) . ?
N6 C23 1.468(4) . ?
N5 C20 1.321(3) . ?
N5 C21 1.374(4) . ?
N5 Co1 1.919(2) . ?
N3 C11 1.498(4) . ?
N3 C12 1.503(4) . ?
N3 C19 1.513(4) . ?
N3 Co1 2.041(2) . ?
N1 C10 1.325(4) . ?
N1 C7 1.365(4) . ?
N1 Co1 1.919(2) . ?
N2 C10 1.347(4) . ?
N2 C8 1.370(5) . ?
N2 C9 1.470(5) . ?
C23 H6A 0.9600 . ?
C23 H6B 0.9600 . ?
C23 H6C 0.9600 . ?
C22 C21 1.346(5) . ?
C22 H58 0.91(4) . ?
C21 H49 0.91(3) . ?
N4 C14 1.349(4) . ?
N4 C15 1.352(4) . ?
N4 Co1 1.948(2) . ?
C20 C19 1.473(4) . ?
C19 H64 0.96(3) . ?
C19 H50 0.94(3) . ?
C7 C8 1.349(5) . ?
C7 H59 0.91(3) . ?
C8 H62 0.86(4) . ?
C9 H13A 0.9600 . ?
C9 H13B 0.9600 . ?
C9 H13C 0.9600 . ?
C10 C11 1.481(4) . ?
C12 C13 1.514(4) . ?
C12 H54 0.99(3) . ?
C12 H51 0.96(3) . ?
C11 H57 0.93(3) . ?
C11 H56 0.98(4) . ?
C13 C14 1.499(4) . ?
C13 H53 0.98(3) . ?
C13 H52 0.99(3) . ?
C14 C18 1.382(4) . ?
C18 C17 1.366(6) . ?
C18 H60 0.96(4) . ?
C17 C16 1.373(5) . ?
C17 H63 0.89(5) . ?
C16 C15 1.369(4) . ?
C16 H61 0.95(4) . ?
C15 H48 0.94(3) . ?
O1 C1A 1.335(8) . ?
O1 C1B 1.340(14) . ?
O1 Co1 1.8676(18) . ?
O2 C2A 1.327(8) . ?
O2 C2B 1.336(14) . ?
O2 Co1 1.8930(18) . ?
P F2A 1.499(8) . ?
P F6A 1.505(7) . ?
P F6 1.513(8) . ?
P F4 1.525(5) . ?
P F3A 1.540(6) . ?
P F2 1.556(6) . ?
P F3 1.556(5) . ?
P F1 1.560(3) . ?
P F5 1.563(3) . ?
P F4A 1.580(8) . ?
C1A C6A 1.374(10) . ?
C1A C2A 1.411(8) . ?
C2A C3A 1.386(10) . ?
C3A C4A 1.394(11) . ?
C3A Cl1A 1.725(8) . ?
C4A C5A 1.387(10) . ?
C4A Cl2A 1.727(7) . ?
C5A C6A 1.389(10) . ?
C5A Cl3A 1.726(8) . ?
C6A Cl4A 1.723(7) . ?
C1B C6B 1.389(18) . ?
C1B C2B 1.414(14) . ?
C2B C3B 1.393(18) . ?
C3B C4B 1.402(18) . ?
C3B Cl1B 1.732(14) . ?
C4B C5B 1.376(17) . ?
C4B Cl2B 1.730(13) . ?
C5B C6B 1.405(18) . ?
C5B Cl3B 1.715(12) . ?
C6B Cl4B 1.729(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
C20 N6 C22 106.8(2) . . ?
C20 N6 C23 126.2(3) . . ?
C22 N6 C23 126.9(3) . . ?
C20 N5 C21 106.8(2) . . ?
C20 N5 Co1 114.69(18) . . ?
C21 N5 Co1 138.0(2) . . ?
C11 N3 C12 110.8(2) . . ?
C11 N3 C19 107.9(2) . . ?
C12 N3 C19 108.8(2) . . ?
C11 N3 Co1 104.82(17) . . ?
C12 N3 Co1 115.23(18) . . ?
C19 N3 Co1 109.04(17) . . ?
C10 N1 C7 107.6(3) . . ?
C10 N1 Co1 112.87(19) . . ?
C7 N1 Co1 138.9(2) . . ?
C10 N2 C8 106.7(3) . . ?
C10 N2 C9 126.5(3) . . ?
C8 N2 C9 126.8(3) . . ?
N6 C23 H6A 109.5 . . ?
N6 C23 H6B 109.5 . . ?
H6A C23 H6B 109.5 . . ?
N6 C23 H6C 109.5 . . ?
H6A C23 H6C 109.5 . . ?
H6B C23 H6C 109.5 . . ?
C21 C22 N6 107.5(3) . . ?
C21 C22 H58 131(2) . . ?
N6 C22 H58 122(2) . . ?
C22 C21 N5 108.2(3) . . ?
C22 C21 H49 131.1(19) . . ?
N5 C21 H49 120.7(19) . . ?
C14 N4 C15 119.1(2) . . ?
C14 N4 Co1 121.80(19) . . ?
C15 N4 Co1 119.08(19) . . ?
N5 C20 N6 110.6(2) . . ?
N5 C20 C19 120.2(2) . . ?
N6 C20 C19 129.1(3) . . ?
C20 C19 N3 107.1(2) . . ?
C20 C19 H64 113.6(19) . . ?
N3 C19 H64 108.8(19) . . ?
C20 C19 H50 111(2) . . ?
N3 C19 H50 109(2) . . ?
H64 C19 H50 107(3) . . ?
C8 C7 N1 107.9(3) . . ?
C8 C7 H59 131(2) . . ?
N1 C7 H59 121(2) . . ?
C7 C8 N2 107.8(3) . . ?
C7 C8 H62 129(3) . . ?
N2 C8 H62 123(3) . . ?
N2 C9 H13A 109.5 . . ?
N2 C9 H13B 109.5 . . ?
H13A C9 H13B 109.5 . . ?
N2 C9 H13C 109.5 . . ?
H13A C9 H13C 109.5 . . ?
H13B C9 H13C 109.5 . . ?
N1 C10 N2 110.0(3) . . ?
N1 C10 C11 118.7(2) . . ?
N2 C10 C11 131.3(3) . . ?
N3 C12 C13 113.1(2) . . ?
N3 C12 H54 107.2(19) . . ?
C13 C12 H54 110.6(19) . . ?
N3 C12 H51 107(2) . . ?
C13 C12 H51 109(2) . . ?
H54 C12 H51 110(3) . . ?
C10 C11 N3 104.5(2) . . ?
C10 C11 H57 110.4(19) . . ?
N3 C11 H57 107.6(19) . . ?
C10 C11 H56 111(2) . . ?
N3 C11 H56 111.1(19) . . ?
H57 C11 H56 112(3) . . ?
C14 C13 C12 111.5(3) . . ?
C14 C13 H53 109(2) . . ?
C12 C13 H53 113(2) . . ?
C14 C13 H52 107.3(19) . . ?
C12 C13 H52 108.0(19) . . ?
H53 C13 H52 108(3) . . ?
N4 C14 C18 119.8(3) . . ?
N4 C14 C13 118.4(3) . . ?
C18 C14 C13 121.7(3) . . ?
C17 C18 C14 120.9(3) . . ?
C17 C18 H60 120(2) . . ?
C14 C18 H60 119(2) . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H63 119(3) . . ?
C16 C17 H63 122(3) . . ?
C15 C16 C17 118.8(3) . . ?
C15 C16 H61 120(2) . . ?
C17 C16 H61 121(2) . . ?
N4 C15 C16 122.4(3) . . ?
N4 C15 H48 117(2) . . ?
C16 C15 H48 121(2) . . ?
C1A O1 Co1 109.7(8) . . ?
C1B O1 Co1 106.5(15) . . ?
C2A O2 Co1 107.3(8) . . ?
C2B O2 Co1 109.8(15) . . ?
F2A P F6A 94.4(10) . . ?
F6 P F4 91.1(6) . . ?
F2A P F3A 94.1(9) . . ?
F6A P F3A 171.0(7) . . ?
F6 P F2 88.5(5) . . ?
F4 P F2 177.8(5) . . ?
F6 P F3 175.5(7) . . ?
F4 P F3 92.8(5) . . ?
F2 P F3 87.7(5) . . ?
F2A P F1 88.5(4) . . ?
F6A P F1 80.1(6) . . ?
F6 P F1 97.8(6) . . ?
F4 P F1 82.5(4) . . ?
F3A P F1 103.4(4) . . ?
F2 P F1 99.7(4) . . ?
F3 P F1 80.4(4) . . ?
F2A P F5 91.8(4) . . ?
F6A P F5 102.9(6) . . ?
F6 P F5 84.7(6) . . ?
F4 P F5 95.7(4) . . ?
F3A P F5 73.5(4) . . ?
F2 P F5 82.1(4) . . ?
F3 P F5 97.2(4) . . ?
F1 P F5 176.9(3) . . ?
F2A P F4A 177.9(9) . . ?
F6A P F4A 87.6(7) . . ?
F3A P F4A 83.9(6) . . ?
F1 P F4A 92.5(4) . . ?
F5 P F4A 87.2(4) . . ?
O1 Co1 O2 88.17(8) . . ?
O1 Co1 N5 93.74(8) . . ?
O2 Co1 N5 177.76(9) . . ?
O1 Co1 N1 92.26(9) . . ?
O2 Co1 N1 87.07(9) . . ?
N5 Co1 N1 94.03(9) . . ?
O1 Co1 N4 90.75(9) . . ?
O2 Co1 N4 88.70(9) . . ?
N5 Co1 N4 90.09(9) . . ?
N1 Co1 N4 174.73(10) . . ?
O1 Co1 N3 172.72(9) . . ?
O2 Co1 N3 94.47(8) . . ?
N5 Co1 N3 83.78(9) . . ?
N1 Co1 N3 81.12(10) . . ?
N4 Co1 N3 96.09(9) . . ?
O1 C1A C6A 125.1(14) . . ?
O1 C1A C2A 115.3(14) . . ?
C6A C1A C2A 119.6(7) . . ?
O2 C2A C3A 123.3(14) . . ?
O2 C2A C1A 118.6(14) . . ?
C3A C2A C1A 118.1(8) . . ?
C2A C3A C4A 122.4(9) . . ?
C2A C3A Cl1A 118.9(12) . . ?
C4A C3A Cl1A 118.7(12) . . ?
C5A C4A C3A 118.6(8) . . ?
C5A C4A Cl2A 119.6(9) . . ?
C3A C4A Cl2A 121.7(10) . . ?
C4A C5A C6A 119.7(7) . . ?
C4A C5A Cl3A 120.4(9) . . ?
C6A C5A Cl3A 119.9(9) . . ?
C1A C6A C5A 121.6(8) . . ?
C1A C6A Cl4A 116.9(11) . . ?
C5A C6A Cl4A 121.4(10) . . ?
O1 C1B C6B 121(3) . . ?
O1 C1B C2B 120(3) . . ?
C6B C1B C2B 119.3(13) . . ?
O2 C2B C3B 124(3) . . ?
O2 C2B C1B 113(3) . . ?
C3B C2B C1B 121.8(15) . . ?
C2B C3B C4B 116.9(17) . . ?
C2B C3B Cl1B 118(2) . . ?
C4B C3B Cl1B 125(2) . . ?
C5B C4B C3B 122.6(15) . . ?
C5B C4B Cl2B 121.4(18) . . ?
C3B C4B Cl2B 116(2) . . ?
C4B C5B C6B 119.9(13) . . ?
C4B C5B Cl3B 119.7(17) . . ?
C6B C5B Cl3B 120.4(19) . . ?
C1B C6B C5B 119.4(14) . . ?
C1B C6B Cl4B 120(2) . . ?
C5B C6B Cl4B 120(2) . . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_mo_cobimapy35dicat01_6_0m
_database_code_depnum_ccdc_archive 'CCDC 2262804'
loop_
_audit_author_name
_audit_author_address
'Rafael Alves Allao Cassaro'
;Universidade Federal do Rio de Janeiro
Brazil
;
_audit_update_record             
;
2023-05-14 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_mo_cobimapy35dicat01_6_0m 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.789 Why?  
RESPONSE: The crystal was weakly diffracting and unstable, 
therefore low completeness was obtained.
;
# end Validation Reply Form
_audit_creation_date             2023-05-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_formula_moiety         'C31 H42 Co N6 O2, F6 P, 3[H2O], 3[CH4O]'
_chemical_formula_sum            'C34 Co1 F6 H60 N6 O8 P1 '
_chemical_formula_weight         884.788
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.945(4)
_cell_length_b                   15.221(5)
_cell_length_c                   22.683(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.93(2)
_cell_angle_gamma                90
_cell_volume                     4388(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    132.05
_exptl_absorpt_coefficient_mu    0.505
_cell_measurement_reflns_used    1969
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      24.82
_exptl_crystal_description       block
_exptl_crystal_colour            green
_diffrn_radiation_source         'fine focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'phi and omega scans'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1867.004
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.1825
_diffrn_reflns_Laue_measured_fraction_full 0.7895
_diffrn_reflns_Laue_measured_fraction_max 0.7895
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9405
_diffrn_reflns_point_group_measured_fraction_full 0.7895
_diffrn_reflns_point_group_measured_fraction_max 0.7895
_diffrn_reflns_theta_full        25.0233
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      132.05
_diffrn_measured_fraction_theta_full 0.7895
_diffrn_measured_fraction_theta_max 0.7895
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                3280
_reflns_number_total             6125
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.1834
_refine_diff_density_min         -1.1993
_refine_diff_density_rms         0.1471
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             6.8599
_refine_ls_goodness_of_fit_ref   1.0241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    65
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6125
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.1015
_refine_ls_restrained_S_all      1.0227
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2878
_refine_ls_wR_factor_ref         0.3425
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P-F2
 1.571 with sigma of 0.02
 P-F3
 1.571 with sigma of 0.02
 P-F5
 1.571 with sigma of 0.02
 P-F6
 1.571 with sigma of 0.02
 P-F2A
 1.571 with sigma of 0.02
 P-F3A
 1.571 with sigma of 0.02
 P-F5A
 1.571 with sigma of 0.02
 P-F6A
 1.571 with sigma of 0.02
 F2-F3 \\sim F3-F5 \\sim F5-F6 \\sim F6-F2 \\sim F2A-F3A \\sim F3A-F5A \\sim
F5A-F6A \\sim F6A-F2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F3) = Uanis(F2) = Uanis(F5) = Uanis(F6) = Uanis(F3A) = Uanis(F2A) =
Uanis(F5A) = Uanis(F6A)
4. Others
 Fixed Sof: F3(0.59623) F5(0.59623) F6(0.59623) F2(0.59623) F5A(0.40377)
 F2A(0.40377) F3A(0.40377) F6A(0.40377)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C21(H21a,H21b), C20(H20a,H20b), C19(H19a,H19b)
5.b Me refined with riding coordinates:
 C00S(H00a,H00b,H00c), C13(H13a,H13b,H13c), C01B(H01a,H01b,H01c), C8(H8a,H8b,
 H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C14(H14a,H14b,H14c), C11(H11a,H11b,
 H11c)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C4(H4), C6(H6), C17(H17), C23(H23), C30(H30), C26(H26), C29(H29),
 C24(H24), C25(H25)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_disorder_group
Co1 Co 0.36301(8) 0.66099(6) 0.20851(5) 0.0325(4) Uani 1.000000 . .
O1 O 0.5080(4) 0.6708(3) 0.2413(3) 0.0347(13) Uani 1.000000 . .
O2 O 0.3383(4) 0.6491(3) 0.2866(3) 0.0397(14) Uani 1.000000 . .
N4 N 0.3844(5) 0.5375(4) 0.2011(4) 0.0406(19) Uani 1.000000 . .
F1 F 0.6904(5) 0.5256(5) 0.1224(3) 0.083(2) Uani 1.000000 . .
N3 N 0.3535(5) 0.7891(4) 0.2134(4) 0.0389(17) Uani 1.000000 . .
P P 0.7339(2) 0.53345(17) 0.05940(15) 0.0568(8) Uani 1.000000 D .
N5 N 0.3818(5) 0.6581(4) 0.1207(3) 0.0321(15) Uani 1.000000 . .
N1 N 0.2152(5) 0.6520(4) 0.1739(3) 0.0374(17) Uani 1.000000 . .
N6 N 0.4440(6) 0.4289(4) 0.1540(4) 0.045(2) Uani 1.000000 . .
C15 C 0.3562(7) 0.4612(5) 0.2273(4) 0.040(2) Uani 1.000000 . .
H15 H 0.3183(7) 0.4572(5) 0.2591(4) 0.048(3) Uiso 1.000000 R .
C3 C 0.4400(7) 0.6339(5) 0.3865(4) 0.036(2) Uani 1.000000 . .
C18 C 0.4365(6) 0.5157(4) 0.1596(4) 0.032(2) Uani 1.000000 . .
C1 C 0.5224(6) 0.6619(4) 0.3009(4) 0.0302(17) Uani 1.000000 . .
C2 C 0.4298(6) 0.6480(5) 0.3255(4) 0.0358(19) Uani 1.000000 . .
C5 C 0.6305(7) 0.6568(5) 0.3999(4) 0.042(2) Uani 1.000000 . .
F4 F 0.7715(7) 0.5440(5) -0.0032(4) 0.109(3) Uani 1.000000 . .
N2 N 0.0877(6) 0.6300(5) 0.0954(4) 0.058(2) Uani 1.000000 . .
C28 C 0.1964(6) 0.6390(5) 0.1160(4) 0.039(2) Uani 1.000000 . .
C27 C 0.2808(7) 0.6254(6) 0.0833(5) 0.047(2) Uani 1.000000 . .
H27a H 0.2657(7) 0.6576(6) 0.0447(5) 0.057(3) Uiso 1.000000 R .
H27b H 0.2870(7) 0.5622(6) 0.0746(5) 0.057(3) Uiso 1.000000 R .
C4 C 0.5428(8) 0.6388(5) 0.4233(5) 0.051(2) Uani 1.000000 . .
H4 H 0.5503(8) 0.6292(5) 0.4652(5) 0.061(3) Uiso 1.000000 R .
C6 C 0.6177(6) 0.6678(4) 0.3384(4) 0.0335(19) Uani 1.000000 . .
H6 H 0.6780(6) 0.6801(4) 0.3216(4) 0.040(2) Uiso 1.000000 R .
C7 C 0.7405(8) 0.6679(5) 0.4413(5) 0.050(2) Uani 1.000000 . .
C12 C 0.3436(7) 0.6159(5) 0.4165(5) 0.046(2) Uani 1.000000 . .
C00S C 0.4909(7) 0.3773(5) 0.1127(5) 0.051(3) Uani 1.000000 . .
H00a H 0.4828(7) 0.3147(5) 0.1209(5) 0.076(4) Uiso 1.000000 R .
H00b H 0.4559(7) 0.3905(5) 0.0715(5) 0.076(4) Uiso 1.000000 R .
H00c H 0.5658(7) 0.3916(5) 0.1177(5) 0.076(4) Uiso 1.000000 R .
C21 C 0.4742(7) 0.8031(5) 0.1423(4) 0.041(2) Uani 1.000000 . .
H21a H 0.5059(7) 0.8504(5) 0.1216(4) 0.050(3) Uiso 1.000000 R .
H21b H 0.5321(7) 0.7694(5) 0.1671(4) 0.050(3) Uiso 1.000000 R .
C22 C 0.4056(7) 0.8437(5) 0.1828(4) 0.040(2) Uani 1.000000 . .
C20 C 0.4102(7) 0.7420(5) 0.0954(4) 0.039(2) Uani 1.000000 . .
H20a H 0.3449(7) 0.7726(5) 0.0763(4) 0.046(2) Uiso 1.000000 R .
H20b H 0.4514(7) 0.7295(5) 0.0638(4) 0.046(2) Uiso 1.000000 R .
C17 C 0.3935(7) 0.3927(5) 0.1983(4) 0.040(2) Uani 1.000000 . .
H17 H 0.3866(7) 0.3320(5) 0.2065(4) 0.048(3) Uiso 1.000000 R .
C23 C 0.4008(7) 0.9338(5) 0.1894(5) 0.046(2) Uani 1.000000 . .
H23 H 0.4392(7) 0.9710(5) 0.1677(5) 0.056(3) Uiso 1.000000 R .
C30 C 0.1221(8) 0.6582(6) 0.1926(5) 0.054(3) Uani 1.000000 . .
H30 H 0.1135(8) 0.6704(6) 0.2325(5) 0.064(3) Uiso 1.000000 R .
C26 C 0.2933(6) 0.8250(5) 0.2492(4) 0.038(2) Uani 1.000000 . .
H26 H 0.2562(6) 0.7863(5) 0.2706(4) 0.046(3) Uiso 1.000000 R .
C13 C 0.2798(10) 0.7000(7) 0.4140(6) 0.086(5) Uani 1.000000 . .
H13a H 0.2591(10) 0.7191(7) 0.3722(6) 0.130(7) Uiso 1.000000 R .
H13b H 0.2167(10) 0.6893(7) 0.4310(6) 0.130(7) Uiso 1.000000 R .
H13c H 0.3225(10) 0.7459(7) 0.4373(6) 0.130(7) Uiso 1.000000 R .
C01B C 0.0335(8) 0.6152(8) 0.0359(6) 0.074(4) Uani 1.000000 . .
H01a H 0.0846(8) 0.6072(8) 0.0095(6) 0.112(5) Uiso 1.000000 R .
H01b H -0.0100(8) 0.5623(8) 0.0349(6) 0.112(5) Uiso 1.000000 R .
H01c H -0.0115(8) 0.6658(8) 0.0223(6) 0.112(5) Uiso 1.000000 R .
C8 C 0.7346(12) 0.6675(8) 0.5053(7) 0.093(4) Uani 1.000000 . .
H8a H 0.7013(12) 0.6129(8) 0.5150(7) 0.139(7) Uiso 1.000000 R .
H8b H 0.8057(12) 0.6715(8) 0.5294(7) 0.139(7) Uiso 1.000000 R .
H8c H 0.6927(12) 0.7178(8) 0.5141(7) 0.139(7) Uiso 1.000000 R .
C29 C 0.0419(8) 0.6438(6) 0.1440(6) 0.060(3) Uani 1.000000 . .
H29 H -0.0313(8) 0.6435(6) 0.1443(6) 0.072(4) Uiso 1.000000 R .
C24 C 0.3402(9) 0.9706(6) 0.2275(6) 0.064(3) Uani 1.000000 . .
H24 H 0.3384(9) 1.0323(6) 0.2335(6) 0.077(4) Uiso 1.000000 R .
C25 C 0.2818(8) 0.9130(6) 0.2567(6) 0.059(3) Uani 1.000000 . .
H25 H 0.2354(8) 0.9349(6) 0.2811(6) 0.071(4) Uiso 1.000000 R .
C9 C 0.7907(9) 0.7509(7) 0.4289(7) 0.077(4) Uani 1.000000 . .
H9a H 0.7959(9) 0.7532(7) 0.3864(7) 0.116(6) Uiso 1.000000 R .
H9b H 0.7484(9) 0.8004(7) 0.4384(7) 0.116(6) Uiso 1.000000 R .
H9c H 0.8614(9) 0.7542(7) 0.4538(7) 0.116(6) Uiso 1.000000 R .
C19 C 0.4641(7) 0.5900(5) 0.1193(4) 0.041(2) Uani 1.000000 . .
H19a H 0.4620(7) 0.5687(5) 0.0779(4) 0.050(3) Uiso 1.000000 R .
H19b H 0.5351(7) 0.6137(5) 0.1353(4) 0.050(3) Uiso 1.000000 R .
C10 C 0.8081(7) 0.5882(6) 0.4261(6) 0.063(3) Uani 1.000000 . .
H10a H 0.8114(7) 0.5894(6) 0.3833(6) 0.095(5) Uiso 1.000000 R .
H10b H 0.8795(7) 0.5925(6) 0.4500(6) 0.095(5) Uiso 1.000000 R .
H10c H 0.7758(7) 0.5331(6) 0.4356(6) 0.095(5) Uiso 1.000000 R .
C14 C 0.2805(8) 0.5387(6) 0.3806(5) 0.060(3) Uani 1.000000 . .
H14a H 0.2615(8) 0.5548(6) 0.3381(5) 0.090(4) Uiso 1.000000 R .
H14b H 0.3242(8) 0.4856(6) 0.3848(5) 0.090(4) Uiso 1.000000 R .
H14c H 0.2165(8) 0.5275(6) 0.3965(5) 0.090(4) Uiso 1.000000 R .
C11 C 0.3726(8) 0.5907(7) 0.4818(5) 0.060(3) Uani 1.000000 . .
H11a H 0.4141(8) 0.5364(7) 0.4857(5) 0.090(4) Uiso 1.000000 R .
H11b H 0.4141(8) 0.6379(7) 0.5042(5) 0.090(4) Uiso 1.000000 R .
H11c H 0.3084(8) 0.5814(7) 0.4979(5) 0.090(4) Uiso 1.000000 R .
F3 F 0.8121(8) 0.6099(7) 0.0804(7) 0.0920(18) Uani 0.596230 D 1
F5 F 0.6469(8) 0.6139(7) 0.0456(6) 0.0920(18) Uani 0.596230 D 1
F6 F 0.6421(8) 0.4695(8) 0.0272(6) 0.0920(18) Uani 0.596230 D 1
F2 F 0.8110(9) 0.4603(7) 0.0700(7) 0.0920(18) Uani 0.596230 D 1
F5A F 0.6249(10) 0.5414(11) 0.0212(8) 0.0920(18) Uani 0.403770 D 2
F2A F 0.8493(10) 0.5144(11) 0.1000(8) 0.0920(18) Uani 0.403770 D 2
F3A F 0.7576(13) 0.6311(9) 0.0685(10) 0.0920(18) Uani 0.403770 D 2
F6A F 0.7238(13) 0.4284(8) 0.0538(9) 0.0920(18) Uani 0.403770 D 2


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 O1 1.889(5) . ?
Co1 O2 1.867(6) . ?
Co1 N4 1.912(6) . ?
Co1 N3 1.958(6) . ?
Co1 N5 2.052(7) . ?
Co1 N1 1.930(7) . ?
O1 C1 1.336(9) . ?
O2 C2 1.336(10) . ?
N4 C15 1.383(11) . ?
N4 C18 1.302(11) . ?
F1 P 1.636(7) . ?
N3 C22 1.342(10) . ?
N3 C26 1.343(10) . ?
P F4 1.595(8) . ?
P F3 1.556(10) . ?
P F5 1.652(10) . ?
P F6 1.601(10) . ?
P F2 1.484(10) . ?
P F5A 1.515(13) . ?
P F2A 1.626(13) . ?
P F3A 1.524(13) . ?
P F6A 1.608(12) . ?
N5 C27 1.502(11) . ?
N5 C20 1.474(9) . ?
N5 C19 1.491(10) . ?
N1 C28 1.305(11) . ?
N1 C30 1.355(11) . ?
N6 C18 1.333(9) . ?
N6 C00S 1.441(12) . ?
N6 C17 1.411(12) . ?
C15 H15 0.9500 . ?
C15 C17 1.368(12) . ?
C3 C2 1.383(12) . ?
C3 C4 1.432(13) . ?
C3 C12 1.554(11) . ?
C18 C19 1.537(11) . ?
C1 C2 1.430(11) . ?
C1 C6 1.362(11) . ?
C5 C4 1.368(13) . ?
C5 C6 1.384(12) . ?
C5 C7 1.558(13) . ?
N2 C28 1.403(11) . ?
N2 C01B 1.416(15) . ?
N2 C29 1.362(13) . ?
C28 C27 1.446(12) . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.468(17) . ?
C7 C9 1.471(13) . ?
C7 C10 1.572(13) . ?
C12 C13 1.519(12) . ?
C12 C14 1.568(14) . ?
C12 C11 1.507(15) . ?
C00S H00a 0.9800 . ?
C00S H00b 0.9800 . ?
C00S H00c 0.9800 . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C21 C22 1.527(12) . ?
C21 C20 1.532(11) . ?
C22 C23 1.383(11) . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.390(14) . ?
C30 H30 0.9500 . ?
C30 C29 1.382(15) . ?
C26 H26 0.9500 . ?
C26 C25 1.363(11) . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C01B H01a 0.9800 . ?
C01B H01b 0.9800 . ?
C01B H01c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C29 H29 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.403(14) . ?
C25 H25 0.9500 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?

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
O2 Co1 O1 88.3(3) . . ?
N4 Co1 O1 87.9(3) . . ?
N4 Co1 O2 92.3(3) . . ?
N3 Co1 O1 88.1(2) . . ?
N3 Co1 O2 91.1(3) . . ?
N3 Co1 N4 174.6(3) . . ?
N5 Co1 O1 95.3(2) . . ?
N5 Co1 O2 172.6(2) . . ?
N5 Co1 N4 81.3(3) . . ?
N5 Co1 N3 95.5(3) . . ?
N1 Co1 O1 179.1(3) . . ?
N1 Co1 O2 92.5(3) . . ?
N1 Co1 N4 92.5(3) . . ?
N1 Co1 N3 91.5(3) . . ?
N1 Co1 N5 84.0(3) . . ?
C1 O1 Co1 109.2(5) . . ?
C2 O2 Co1 109.7(5) . . ?
C15 N4 Co1 137.2(6) . . ?
C18 N4 Co1 114.7(5) . . ?
C18 N4 C15 108.1(7) . . ?
C22 N3 Co1 123.0(6) . . ?
C26 N3 Co1 119.3(6) . . ?
C26 N3 C22 117.7(7) . . ?
F4 P F1 177.2(5) . . ?
F3 P F1 95.7(6) . . ?
F3 P F4 84.6(6) . . ?
F5 P F1 83.3(5) . . ?
F5 P F4 94.0(6) . . ?
F5 P F3 83.4(6) . . ?
F6 P F1 90.3(5) . . ?
F6 P F4 88.9(6) . . ?
F6 P F3 167.8(8) . . ?
F6 P F5 86.8(6) . . ?
F2 P F1 97.8(6) . . ?
F2 P F4 84.9(6) . . ?
F2 P F3 97.6(6) . . ?
F2 P F5 178.4(7) . . ?
F2 P F6 92.0(6) . . ?
F5A P F1 93.9(7) . . ?
F5A P F4 83.7(8) . . ?
F5A P F3 126.7(8) . . ?
F5A P F5 46.0(7) . . ?
F5A P F6 42.0(6) . . ?
F5A P F2 132.7(8) . . ?
F2A P F1 85.7(7) . . ?
F2A P F4 96.8(7) . . ?
F2A P F3 59.0(7) . . ?
F2A P F5 139.4(7) . . ?
F2A P F6 132.3(7) . . ?
F2A P F2 42.0(7) . . ?
F2A P F5A 174.3(8) . . ?
F3A P F1 92.7(8) . . ?
F3A P F4 86.3(8) . . ?
F3A P F3 29.2(6) . . ?
F3A P F5 54.2(7) . . ?
F3A P F6 140.2(8) . . ?
F3A P F2 126.7(8) . . ?
F3A P F5A 98.1(8) . . ?
F3A P F2A 87.6(7) . . ?
F6A P F1 87.8(7) . . ?
F6A P F4 93.6(7) . . ?
F6A P F3 143.7(7) . . ?
F6A P F5 132.8(7) . . ?
F6A P F6 46.9(7) . . ?
F6A P F2 46.3(6) . . ?
F6A P F5A 88.9(8) . . ?
F6A P F2A 85.4(7) . . ?
F6A P F3A 172.9(8) . . ?
C27 N5 Co1 107.7(5) . . ?
C20 N5 Co1 116.3(5) . . ?
C20 N5 C27 108.8(7) . . ?
C19 N5 Co1 104.6(5) . . ?
C19 N5 C27 107.9(6) . . ?
C19 N5 C20 111.3(6) . . ?
C28 N1 Co1 113.7(5) . . ?
C30 N1 Co1 137.7(7) . . ?
C30 N1 C28 108.6(8) . . ?
C00S N6 C18 130.5(8) . . ?
C17 N6 C18 105.5(7) . . ?
C17 N6 C00S 124.0(7) . . ?
H15 C15 N4 126.6(5) . . ?
C17 C15 N4 106.8(8) . . ?
C17 C15 H15 126.6(5) . . ?
C4 C3 C2 118.4(7) . . ?
C12 C3 C2 122.3(8) . . ?
C12 C3 C4 119.2(8) . . ?
N6 C18 N4 112.3(7) . . ?
C19 C18 N4 116.9(6) . . ?
C19 C18 N6 130.1(7) . . ?
C2 C1 O1 116.2(7) . . ?
C6 C1 O1 124.2(7) . . ?
C6 C1 C2 119.5(8) . . ?
C3 C2 O2 124.5(7) . . ?
C1 C2 O2 116.4(8) . . ?
C1 C2 C3 119.1(8) . . ?
C6 C5 C4 117.7(9) . . ?
C7 C5 C4 121.3(9) . . ?
C7 C5 C6 121.0(8) . . ?
C01B N2 C28 128.0(9) . . ?
C29 N2 C28 106.2(9) . . ?
C29 N2 C01B 125.6(8) . . ?
N2 C28 N1 109.4(8) . . ?
C27 C28 N1 121.5(8) . . ?
C27 C28 N2 128.6(9) . . ?
C28 C27 N5 109.0(8) . . ?
H27a C27 N5 109.9(4) . . ?
H27a C27 C28 109.9(5) . . ?
H27b C27 N5 109.9(4) . . ?
H27b C27 C28 109.9(5) . . ?
H27b C27 H27a 108.3 . . ?
C5 C4 C3 122.2(9) . . ?
H4 C4 C3 118.9(5) . . ?
H4 C4 C5 118.9(6) . . ?
C5 C6 C1 122.9(8) . . ?
H6 C6 C1 118.5(5) . . ?
H6 C6 C5 118.5(5) . . ?
C8 C7 C5 112.4(10) . . ?
C9 C7 C5 111.4(7) . . ?
C9 C7 C8 107.4(9) . . ?
C10 C7 C5 105.6(7) . . ?
C10 C7 C8 110.4(8) . . ?
C10 C7 C9 109.6(10) . . ?
C13 C12 C3 108.1(7) . . ?
C14 C12 C3 106.7(7) . . ?
C14 C12 C13 112.7(10) . . ?
C11 C12 C3 113.9(8) . . ?
C11 C12 C13 106.5(8) . . ?
C11 C12 C14 109.1(7) . . ?
H00a C00S N6 109.5 . . ?
H00b C00S N6 109.5 . . ?
H00b C00S H00a 109.5 . . ?
H00c C00S N6 109.5 . . ?
H00c C00S H00a 109.5 . . ?
H00c C00S H00b 109.5 . . ?
H21b C21 H21a 108.0 . . ?
C22 C21 H21a 109.4(4) . . ?
C22 C21 H21b 109.4(5) . . ?
C20 C21 H21a 109.4(5) . . ?
C20 C21 H21b 109.4(5) . . ?
C20 C21 C22 111.3(7) . . ?
C21 C22 N3 117.8(7) . . ?
C23 C22 N3 121.5(8) . . ?
C23 C22 C21 120.6(7) . . ?
C21 C20 N5 113.4(7) . . ?
H20a C20 N5 108.9(4) . . ?
H20a C20 C21 108.9(5) . . ?
H20b C20 N5 108.9(4) . . ?
H20b C20 C21 108.9(5) . . ?
H20b C20 H20a 107.7 . . ?
C15 C17 N6 107.4(7) . . ?
H17 C17 N6 126.3(4) . . ?
H17 C17 C15 126.3(5) . . ?
H23 C23 C22 119.7(5) . . ?
C24 C23 C22 120.5(8) . . ?
C24 C23 H23 119.7(5) . . ?
H30 C30 N1 125.8(6) . . ?
C29 C30 N1 108.4(9) . . ?
C29 C30 H30 125.8(6) . . ?
H26 C26 N3 117.8(5) . . ?
C25 C26 N3 124.5(8) . . ?
C25 C26 H26 117.8(6) . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H01a C01B N2 109.5 . . ?
H01b C01B N2 109.5 . . ?
H01b C01B H01a 109.5 . . ?
H01c C01B N2 109.5 . . ?
H01c C01B H01a 109.5 . . ?
H01c C01B H01b 109.5 . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C30 C29 N2 107.1(8) . . ?
H29 C29 N2 126.4(6) . . ?
H29 C29 C30 126.4(6) . . ?
H24 C24 C23 121.3(5) . . ?
C25 C24 C23 117.5(9) . . ?
C25 C24 H24 121.3(7) . . ?
C24 C25 C26 118.2(10) . . ?
H25 C25 C26 120.9(6) . . ?
H25 C25 C24 120.9(6) . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C18 C19 N5 104.6(6) . . ?
H19a C19 N5 110.8(5) . . ?
H19a C19 C18 110.8(5) . . ?
H19b C19 N5 110.8(4) . . ?
H19b C19 C18 110.8(5) . . ?
H19b C19 H19a 108.9 . . ?
H10a C10 C7 109.5 . . ?
H10b C10 C7 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C7 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H14a C14 C12 109.5 . . ?
H14b C14 C12 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C12 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H11a C11 C12 109.5 . . ?
H11b C11 C12 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C12 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 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 O1 C1 C2 -0.3(5) . . . . ?
Co1 O1 C1 C6 -178.2(4) . . . . ?
Co1 O2 C2 C3 -175.3(5) . . . . ?
Co1 O2 C2 C1 4.2(5) . . . . ?
Co1 N4 C15 C17 176.7(10) . . . . ?
Co1 N4 C18 N6 -176.4(5) . . . . ?
Co1 N4 C18 C19 -5.3(7) . . . . ?
Co1 N3 C22 C21 0.5(7) . . . . ?
Co1 N3 C22 C23 -177.1(7) . . . . ?
Co1 N3 C26 C25 179.1(7) . . . . ?
Co1 N5 C27 C28 21.4(5) . . . . ?
Co1 N5 C20 C21 29.8(5) . . . . ?
Co1 N5 C19 C18 40.9(5) . . . . ?
Co1 N1 C28 N2 177.7(6) . . . . ?
Co1 N1 C28 C27 5.0(6) . . . . ?
Co1 N1 C30 C29 -179.5(9) . . . . ?
O1 C1 C2 O2 -2.7(7) . . . . ?
O1 C1 C2 C3 176.8(6) . . . . ?
O1 C1 C6 C5 -178.9(7) . . . . ?
O2 C2 C3 C4 -177.0(7) . . . . ?
O2 C2 C3 C12 1.1(9) . . . . ?
O2 C2 C1 C6 175.4(6) . . . . ?
N4 C15 C17 N6 -0.4(8) . . . . ?
N4 C18 N6 C00S 177.5(7) . . . . ?
N4 C18 N6 C17 -1.8(8) . . . . ?
N4 C18 C19 N5 -25.9(8) . . . . ?
N3 C22 C21 C20 57.2(9) . . . . ?
N3 C22 C23 C24 -0.9(11) . . . . ?
N3 C26 C25 C24 -3.1(11) . . . . ?
N5 C27 C28 N1 -18.6(8) . . . . ?
N5 C27 C28 N2 170.2(6) . . . . ?
N5 C20 C21 C22 -73.4(7) . . . . ?
N5 C19 C18 N6 143.5(6) . . . . ?
N1 C28 N2 C01B -180.0(8) . . . . ?
N1 C28 N2 C29 3.7(8) . . . . ?
N1 C30 C29 N2 -0.8(8) . . . . ?
C3 C2 C1 C6 -5.1(8) . . . . ?
C3 C4 C5 C6 -1.9(9) . . . . ?
C3 C4 C5 C7 175.9(7) . . . . ?
C1 C6 C5 C4 0.3(9) . . . . ?
C1 C6 C5 C7 -177.6(7) . . . . ?
C21 C22 C23 C24 -178.4(9) . . . . ?
C22 C23 C24 C25 -2.4(11) . . . . ?
C23 C24 C25 C26 4.3(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.860 -0.741 1438.6 345.7 '12 water,12 methanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
P F3 1 1.5710 0.0200 0.0147
P F5 1 1.5710 0.0200 -0.0811
P F6 1 1.5710 0.0200 -0.0295
P F2 1 1.5710 0.0200 0.0866
P F5A 1 1.5710 0.0200 0.0564
P F2A 1 1.5710 0.0200 -0.0545
P F3A 1 1.5710 0.0200 0.0467
P F6A 1 1.5710 0.0200 -0.0367

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
F3 F5 1 1
F5 F6 1 1
F6 F2 1 1
F2 F3 1 1
F5A F6A 1 1
F2A F3A 1 1
F3A F5A 1 1
F6A F2A 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.2171 0.0515 0.0823

_chemical_properties_physical    'desolvation of lattice solvents'
_exptl_crystal_preparation       'Magnetic properties'
_refine_special_details          SQUEEZE
