# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2284062'
_audit_update_record             
;
2023-07-23 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H27 Br2 Co N6, 2(F6 P)'
_chemical_formula_sum            'C42 H27 Br2 Co F12 N6 P2'
_chemical_formula_weight         1124.38
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9399(8)
_cell_length_b                   10.9873(9)
_cell_length_c                   22.2320(17)
_cell_angle_alpha                85.466(3)
_cell_angle_beta                 79.880(4)
_cell_angle_gamma                72.110(4)
_cell_volume                     2045.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3160
_cell_measurement_temperature    119.95
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23826
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.741
_diffrn_reflns_theta_max         24.741
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_temperature      119.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.05759999999999999
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4149
_reflns_number_total             6947
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         6947
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.018
_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)+(0.0311P)²+2.1839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br1 Br 0.35705(9) 0.93123(6) 0.71408(3) 0.0320(2) Uani 1 1 d . . . . .
Br2 Br 1.07209(9) 0.02709(6) -0.15690(3) 0.0344(2) Uani 1 1 d . . . . .
Co1 Co 0.76822(10) 0.56806(7) 0.25504(4) 0.0178(2) Uani 1 1 d . . . . .
N1 N 0.6884(6) 0.6485(4) 0.3323(2) 0.0171(13) Uani 1 1 d . . . . .
N2 N 0.9463(6) 0.6564(4) 0.2624(2) 0.0179(13) Uani 1 1 d . . . . .
N3 N 0.5638(6) 0.5069(5) 0.2811(2) 0.0192(13) Uani 1 1 d . . . . .
N4 N 0.6560(6) 0.7068(5) 0.1987(2) 0.0222(13) Uani 1 1 d . . . . .
N5 N 0.8356(6) 0.4818(4) 0.1809(2) 0.0154(12) Uani 1 1 d . . . . .
N6 N 0.9066(6) 0.3986(5) 0.2853(2) 0.0213(13) Uani 1 1 d . . . . .
C1 C 0.7666(7) 0.7167(5) 0.3551(3) 0.0159(15) Uani 1 1 d . . . . .
C2 C 0.9122(7) 0.7228(5) 0.3149(3) 0.0169(15) Uani 1 1 d . . . . .
C3 C 0.9284(7) 0.3594(6) 0.1806(3) 0.0192(16) Uani 1 1 d . . . . .
C4 C 0.5781(7) 0.7463(5) 0.4496(3) 0.0174(15) Uani 1 1 d . . . . .
C5 C 0.5266(7) 0.7914(5) 0.5129(3) 0.0175(15) Uani 1 1 d . . . . .
C6 C 0.7786(7) 0.5374(6) 0.1297(3) 0.0184(15) Uani 1 1 d . . . . .
C7 C 0.7144(7) 0.7673(5) 0.4134(3) 0.0180(15) Uani 1 1 d . . . . .
H7 H 0.770548 0.815830 0.428585 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8156(7) 0.4733(6) 0.0759(3) 0.0193(15) Uani 1 1 d . . . . .
H8 H 0.776466 0.514749 0.040215 0.023 Uiso 1 1 calc R U . . .
C9 C 0.4866(8) 0.5465(6) 0.3380(3) 0.0231(17) Uani 1 1 d . . . . .
C10 C 0.9696(7) 0.2892(6) 0.1272(3) 0.0205(15) Uani 1 1 d . . . . .
C11 C 0.6718(7) 0.6689(5) 0.1403(3) 0.0197(15) Uani 1 1 d . . . . .
C12 C 0.5561(8) 0.6282(6) 0.3665(3) 0.0211(16) Uani 1 1 d . . . . .
C13 C 0.8790(8) 0.2220(6) -0.0755(3) 0.0268(17) Uani 1 1 d . . . . .
H13 H 0.806915 0.239328 -0.104024 0.032 Uiso 1 1 calc R U . . .
C14 C 0.9745(7) 0.3122(6) 0.2399(3) 0.0198(15) Uani 1 1 d . . . . .
C15 C 0.9131(7) 0.3442(6) 0.0745(3) 0.0184(15) Uani 1 1 d . . . . .
C16 C 1.0837(8) 0.6482(6) 0.2251(3) 0.0272(18) Uani 1 1 d . . . . .
H16 H 1.108202 0.599721 0.189206 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9394(8) 0.3652(6) 0.3417(3) 0.0231(16) Uani 1 1 d . . . . .
H17 H 0.895988 0.426616 0.372778 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5638(8) 0.8260(6) 0.2128(3) 0.0259(17) Uani 1 1 d . . . . .
H18 H 0.552208 0.853731 0.253228 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4979(7) 0.6790(5) 0.4237(3) 0.0196(16) Uani 1 1 d . . . . .
H19 H 0.401531 0.667942 0.445702 0.023 Uiso 1 1 calc R U . . .
C20 C 0.9504(8) 0.2701(6) 0.0181(3) 0.0205(16) Uani 1 1 d . . . . .
C21 C 0.5447(8) 0.9162(6) 0.5959(3) 0.0251(17) Uani 1 1 d . . . . .
H21 H 0.591735 0.971592 0.611131 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4095(8) 0.7514(6) 0.5523(3) 0.0301(19) Uani 1 1 d . . . . .
H22 H 0.363566 0.693922 0.538147 0.036 Uiso 1 1 calc R U . . .
C23 C 1.0999(9) 0.1565(6) 0.3108(3) 0.0330(19) Uani 1 1 d . . . . .
H23 H 1.165238 0.073203 0.319668 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5099(8) 0.4306(6) 0.2520(3) 0.0245(17) Uani 1 1 d . . . . .
H24 H 0.562548 0.403317 0.212206 0.029 Uiso 1 1 calc R U . . .
C25 C 1.0153(8) 0.7848(6) 0.3286(3) 0.0262(17) Uani 1 1 d . . . . .
H25 H 0.989289 0.831853 0.365031 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3595(8) 0.7936(6) 0.6112(3) 0.0307(18) Uani 1 1 d . . . . .
H26 H 0.278757 0.766512 0.637208 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3804(8) 0.3903(6) 0.2778(3) 0.0253(17) Uani 1 1 d . . . . .
H27 H 0.342699 0.338300 0.255689 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4269(8) 0.8750(6) 0.6321(3) 0.0237(17) Uani 1 1 d . . . . .
C29 C 0.5923(8) 0.8737(6) 0.5362(3) 0.0228(16) Uani 1 1 d . . . . .
H29 H 0.672611 0.901797 0.510468 0.027 Uiso 1 1 calc R U . . .
C30 C 1.0696(8) 0.1906(6) 0.2523(3) 0.0277(18) Uani 1 1 d . . . . .
H30 H 1.113802 0.130812 0.220579 0.033 Uiso 1 1 calc R U . . .
C31 C 1.0206(8) 0.1240(6) -0.0843(3) 0.0239(16) Uani 1 1 d . . . . .
C32 C 0.3585(8) 0.5067(6) 0.3663(3) 0.0260(17) Uani 1 1 d . . . . .
H32 H 0.306914 0.534367 0.406152 0.031 Uiso 1 1 calc R U . . .
C33 C 1.1908(8) 0.7068(6) 0.2364(3) 0.0279(17) Uani 1 1 d . . . . .
H33 H 1.286923 0.698743 0.208682 0.034 Uiso 1 1 calc R U . . .
C34 C 0.5932(8) 0.7483(6) 0.0969(3) 0.0270(18) Uani 1 1 d . . . . .
H34 H 0.603623 0.719110 0.056842 0.032 Uiso 1 1 calc R U . . .
C35 C 1.0342(8) 0.2450(6) 0.3567(3) 0.0265(17) Uani 1 1 d . . . . .
H35 H 1.053673 0.223484 0.397451 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8454(8) 0.2939(6) -0.0238(3) 0.0227(16) Uani 1 1 d . . . . .
H36 H 0.748204 0.361309 -0.016745 0.027 Uiso 1 1 calc R U . . .
C37 C 1.0907(8) 0.1669(6) 0.0072(3) 0.0267(17) Uani 1 1 d . . . . .
H37 H 1.163157 0.147114 0.035637 0.032 Uiso 1 1 calc R U . . .
C38 C 1.1574(8) 0.7782(6) 0.2890(3) 0.0303(18) Uani 1 1 d . . . . .
H38 H 1.228783 0.820823 0.297486 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3067(8) 0.4269(6) 0.3365(3) 0.0274(17) Uani 1 1 d . . . . .
H39 H 0.220685 0.396874 0.355853 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4855(9) 0.9097(6) 0.1710(4) 0.034(2) Uani 1 1 d . . . . .
H40 H 0.422434 0.993627 0.182577 0.041 Uiso 1 1 calc R U . . .
C41 C 0.4987(9) 0.8714(6) 0.1127(3) 0.034(2) Uani 1 1 d . . . . .
H41 H 0.444453 0.927874 0.083549 0.041 Uiso 1 1 calc R U . . .
C42 C 1.1247(9) 0.0942(6) -0.0437(3) 0.0328(19) Uani 1 1 d . . . . .
H42 H 1.219287 0.024233 -0.050362 0.039 Uiso 1 1 calc R U . . .
P1 P 1.4122(2) 0.30146(19) 0.09398(9) 0.0320(5) Uani 1 1 d . . . . .
F7 F 1.2813(5) 0.3536(4) 0.0507(2) 0.0453(12) Uani 1 1 d . . . . .
F8 F 1.3330(6) 0.1890(5) 0.1172(3) 0.0808(19) Uani 1 1 d . . . . .
F9 F 1.2982(6) 0.3912(6) 0.1446(2) 0.094(2) Uani 1 1 d . . . . .
F10 F 1.5232(6) 0.2058(5) 0.0437(2) 0.0704(18) Uani 1 1 d . . . . .
F11 F 1.5412(6) 0.2464(5) 0.1373(3) 0.086(2) Uani 1 1 d . . . . .
F12 F 1.4879(7) 0.4070(5) 0.0687(4) 0.112(3) Uani 1 1 d . . . . .
P2 P 1.000000 0.500000 0.500000 0.0198(6) Uani 1 2 d S . P . .
F1 F 0.8448(4) 0.4678(3) 0.48643(17) 0.0297(10) Uani 1 1 d . . . . .
F2 F 0.9843(4) 0.4296(3) 0.56585(16) 0.0275(9) Uani 1 1 d . . . . .
F3 F 1.1116(4) 0.3682(3) 0.47053(17) 0.0289(10) Uani 1 1 d . . . . .
P3 P 1.000000 0.000000 0.500000 0.0250(6) Uani 1 2 d S . P . .
F4 F 1.1406(5) -0.0023(4) 0.44359(18) 0.0382(11) Uani 1 1 d . . . . .
F5 F 1.0663(5) -0.1515(3) 0.50609(19) 0.0394(11) Uani 1 1 d . . . . .
F6 F 0.8897(5) -0.0142(4) 0.45289(18) 0.0388(11) 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
Br1 C28 1.907(6) . ?
Br2 C31 1.912(6) . ?
Co1 N1 1.914(5) . ?
Co1 N2 2.137(5) . ?
Co1 N3 2.109(5) . ?
Co1 N4 2.025(5) . ?
Co1 N5 1.877(4) . ?
Co1 N6 2.032(5) . ?
N1 C1 1.347(8) . ?
N1 C12 1.359(9) . ?
N2 C2 1.363(7) . ?
N2 C16 1.338(8) . ?
N3 C9 1.365(8) . ?
N3 C24 1.341(8) . ?
N4 C11 1.365(8) . ?
N4 C18 1.343(7) . ?
N5 C3 1.346(7) . ?
N5 C6 1.354(8) . ?
N6 C14 1.368(7) . ?
N6 C17 1.334(8) . ?
C1 C2 1.461(9) . ?
C1 C7 1.396(8) . ?
C2 C25 1.387(9) . ?
C3 C10 1.397(8) . ?
C3 C14 1.460(9) . ?
C4 C5 1.475(8) . ?
C4 C7 1.409(9) . ?
C4 C19 1.390(8) . ?
C5 C22 1.399(10) . ?
C5 C29 1.393(8) . ?
C6 C8 1.373(8) . ?
C6 C11 1.477(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C15 1.417(8) . ?
C9 C12 1.471(9) . ?
C9 C32 1.382(10) . ?
C10 C15 1.380(9) . ?
C11 C34 1.383(9) . ?
C12 C19 1.379(8) . ?
C13 H13 0.9500 . ?
C13 C31 1.382(8) . ?
C13 C36 1.383(8) . ?
C14 C30 1.383(8) . ?
C15 C20 1.481(8) . ?
C16 H16 0.9500 . ?
C16 C33 1.372(10) . ?
C17 H17 0.9500 . ?
C17 C35 1.385(9) . ?
C18 H18 0.9500 . ?
C18 C40 1.378(10) . ?
C19 H19 0.9500 . ?
C20 C36 1.391(9) . ?
C20 C37 1.408(8) . ?
C21 H21 0.9500 . ?
C21 C28 1.378(10) . ?
C21 C29 1.392(8) . ?
C22 H22 0.9500 . ?
C22 C26 1.376(9) . ?
C23 H23 0.9500 . ?
C23 C30 1.373(9) . ?
C23 C35 1.389(9) . ?
C24 H24 0.9500 . ?
C24 C27 1.380(10) . ?
C25 H25 0.9500 . ?
C25 C38 1.399(10) . ?
C26 H26 0.9500 . ?
C26 C28 1.368(9) . ?
C27 H27 0.9500 . ?
C27 C39 1.384(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C42 1.361(10) . ?
C32 H32 0.9500 . ?
C32 C39 1.369(9) . ?
C33 H33 0.9500 . ?
C33 C38 1.396(9) . ?
C34 H34 0.9500 . ?
C34 C41 1.391(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C42 1.372(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.368(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
P1 F7 1.587(4) . ?
P1 F8 1.613(6) . ?
P1 F9 1.560(4) . ?
P1 F10 1.579(4) . ?
P1 F11 1.580(5) . ?
P1 F12 1.537(6) . ?
P2 F1 1.614(4) 2_766 ?
P2 F1 1.614(4) . ?
P2 F2 1.605(4) 2_766 ?
P2 F2 1.605(4) . ?
P2 F3 1.598(3) . ?
P2 F3 1.598(3) 2_766 ?
P3 F4 1.608(4) 2_756 ?
P3 F4 1.608(4) . ?
P3 F5 1.589(4) . ?
P3 F5 1.589(4) 2_756 ?
P3 F6 1.605(4) . ?
P3 F6 1.605(4) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 78.3(2) . . ?
N1 Co1 N3 80.3(2) . . ?
N1 Co1 N4 100.73(19) . . ?
N1 Co1 N6 98.0(2) . . ?
N3 Co1 N2 158.52(19) . . ?
N4 Co1 N2 94.4(2) . . ?
N4 Co1 N3 91.7(2) . . ?
N4 Co1 N6 161.20(19) . . ?
N5 Co1 N1 175.6(2) . . ?
N5 Co1 N2 105.9(2) . . ?
N5 Co1 N3 95.5(2) . . ?
N5 Co1 N4 80.25(19) . . ?
N5 Co1 N6 81.0(2) . . ?
N6 Co1 N2 90.2(2) . . ?
N6 Co1 N3 90.5(2) . . ?
C1 N1 Co1 121.5(4) . . ?
C1 N1 C12 119.6(5) . . ?
C12 N1 Co1 118.8(4) . . ?
C2 N2 Co1 112.1(4) . . ?
C16 N2 Co1 128.8(4) . . ?
C16 N2 C2 119.0(6) . . ?
C9 N3 Co1 112.0(4) . . ?
C24 N3 Co1 129.4(4) . . ?
C24 N3 C9 118.5(6) . . ?
C11 N4 Co1 114.1(4) . . ?
C18 N4 Co1 128.0(4) . . ?
C18 N4 C11 117.8(6) . . ?
C3 N5 Co1 119.2(4) . . ?
C3 N5 C6 120.1(5) . . ?
C6 N5 Co1 120.4(4) . . ?
C14 N6 Co1 112.8(4) . . ?
C17 N6 Co1 128.4(4) . . ?
C17 N6 C14 118.7(5) . . ?
N1 C1 C2 113.2(5) . . ?
N1 C1 C7 121.3(6) . . ?
C7 C1 C2 125.4(6) . . ?
N2 C2 C1 114.9(6) . . ?
N2 C2 C25 120.8(6) . . ?
C25 C2 C1 124.2(5) . . ?
N5 C3 C10 120.6(6) . . ?
N5 C3 C14 113.3(5) . . ?
C10 C3 C14 126.1(5) . . ?
C7 C4 C5 120.9(6) . . ?
C19 C4 C5 122.0(6) . . ?
C19 C4 C7 117.1(5) . . ?
C22 C5 C4 120.8(6) . . ?
C29 C5 C4 122.1(6) . . ?
C29 C5 C22 117.1(5) . . ?
N5 C6 C8 121.8(5) . . ?
N5 C6 C11 111.9(5) . . ?
C8 C6 C11 126.2(6) . . ?
C1 C7 C4 119.8(6) . . ?
C1 C7 H7 120.1 . . ?
C4 C7 H7 120.1 . . ?
C6 C8 H8 120.5 . . ?
C6 C8 C15 119.0(6) . . ?
C15 C8 H8 120.5 . . ?
N3 C9 C12 114.4(6) . . ?
N3 C9 C32 121.4(6) . . ?
C32 C9 C12 124.1(6) . . ?
C15 C10 C3 120.2(5) . . ?
N4 C11 C6 113.1(5) . . ?
N4 C11 C34 121.8(5) . . ?
C34 C11 C6 125.1(5) . . ?
N1 C12 C9 114.5(5) . . ?
N1 C12 C19 121.1(6) . . ?
C19 C12 C9 124.4(7) . . ?
C31 C13 H13 121.0 . . ?
C31 C13 C36 117.9(6) . . ?
C36 C13 H13 121.0 . . ?
N6 C14 C3 113.6(5) . . ?
N6 C14 C30 120.9(6) . . ?
C30 C14 C3 125.4(5) . . ?
C8 C15 C20 120.7(6) . . ?
C10 C15 C8 118.2(5) . . ?
C10 C15 C20 121.1(5) . . ?
N2 C16 H16 118.6 . . ?
N2 C16 C33 122.9(6) . . ?
C33 C16 H16 118.6 . . ?
N6 C17 H17 118.6 . . ?
N6 C17 C35 122.8(6) . . ?
C35 C17 H17 118.6 . . ?
N4 C18 H18 118.7 . . ?
N4 C18 C40 122.6(6) . . ?
C40 C18 H18 118.7 . . ?
C4 C19 H19 119.5 . . ?
C12 C19 C4 120.9(6) . . ?
C12 C19 H19 119.5 . . ?
C36 C20 C15 121.9(5) . . ?
C36 C20 C37 117.6(5) . . ?
C37 C20 C15 120.4(6) . . ?
C28 C21 H21 121.2 . . ?
C28 C21 C29 117.6(6) . . ?
C29 C21 H21 121.2 . . ?
C5 C22 H22 119.3 . . ?
C26 C22 C5 121.3(7) . . ?
C26 C22 H22 119.3 . . ?
C30 C23 H23 120.3 . . ?
C30 C23 C35 119.4(6) . . ?
C35 C23 H23 120.3 . . ?
N3 C24 H24 118.8 . . ?
N3 C24 C27 122.3(6) . . ?
C27 C24 H24 118.8 . . ?
C2 C25 H25 120.0 . . ?
C2 C25 C38 120.1(6) . . ?
C38 C25 H25 120.0 . . ?
C22 C26 H26 120.2 . . ?
C28 C26 C22 119.6(7) . . ?
C28 C26 H26 120.2 . . ?
C24 C27 H27 120.6 . . ?
C24 C27 C39 118.8(6) . . ?
C39 C27 H27 120.6 . . ?
C21 C28 Br1 119.2(5) . . ?
C26 C28 Br1 118.8(6) . . ?
C26 C28 C21 122.0(6) . . ?
C5 C29 H29 118.8 . . ?
C21 C29 C5 122.4(7) . . ?
C21 C29 H29 118.8 . . ?
C14 C30 H30 120.1 . . ?
C23 C30 C14 119.8(6) . . ?
C23 C30 H30 120.1 . . ?
C13 C31 Br2 118.4(5) . . ?
C42 C31 Br2 118.9(5) . . ?
C42 C31 C13 122.7(6) . . ?
C9 C32 H32 120.3 . . ?
C39 C32 C9 119.4(6) . . ?
C39 C32 H32 120.3 . . ?
C16 C33 H33 120.2 . . ?
C16 C33 C38 119.5(7) . . ?
C38 C33 H33 120.2 . . ?
C11 C34 H34 120.4 . . ?
C11 C34 C41 119.1(6) . . ?
C41 C34 H34 120.4 . . ?
C17 C35 C23 118.3(6) . . ?
C17 C35 H35 120.9 . . ?
C23 C35 H35 120.9 . . ?
C13 C36 C20 121.6(6) . . ?
C13 C36 H36 119.2 . . ?
C20 C36 H36 119.2 . . ?
C20 C37 H37 119.4 . . ?
C42 C37 C20 121.3(6) . . ?
C42 C37 H37 119.4 . . ?
C25 C38 H38 121.2 . . ?
C33 C38 C25 117.7(7) . . ?
C33 C38 H38 121.2 . . ?
C27 C39 H39 120.2 . . ?
C32 C39 C27 119.5(7) . . ?
C32 C39 H39 120.2 . . ?
C18 C40 H40 120.1 . . ?
C41 C40 C18 119.8(6) . . ?
C41 C40 H40 120.1 . . ?
C34 C41 H41 120.6 . . ?
C40 C41 C34 118.8(7) . . ?
C40 C41 H41 120.6 . . ?
C31 C42 C37 118.9(6) . . ?
C31 C42 H42 120.6 . . ?
C37 C42 H42 120.6 . . ?
F7 P1 F8 88.3(3) . . ?
F9 P1 F7 88.7(2) . . ?
F9 P1 F8 91.1(4) . . ?
F9 P1 F10 177.3(4) . . ?
F9 P1 F11 91.6(3) . . ?
F10 P1 F7 91.1(3) . . ?
F10 P1 F8 86.2(3) . . ?
F10 P1 F11 88.6(3) . . ?
F11 P1 F7 178.6(3) . . ?
F11 P1 F8 90.3(3) . . ?
F12 P1 F7 89.9(3) . . ?
F12 P1 F8 177.3(4) . . ?
F12 P1 F9 91.0(4) . . ?
F12 P1 F10 91.7(4) . . ?
F12 P1 F11 91.4(4) . . ?
F1 P2 F1 180.0 . 2_766 ?
F2 P2 F1 90.0(2) 2_766 2_766 ?
F2 P2 F1 90.0(2) 2_766 . ?
F2 P2 F1 90.0(2) . 2_766 ?
F2 P2 F1 90.0(2) . . ?
F2 P2 F2 180.0 2_766 . ?
F3 P2 F1 89.85(18) 2_766 . ?
F3 P2 F1 89.85(18) . 2_766 ?
F3 P2 F1 90.15(18) . . ?
F3 P2 F1 90.15(18) 2_766 2_766 ?
F3 P2 F2 90.19(18) 2_766 2_766 ?
F3 P2 F2 89.81(18) 2_766 . ?
F3 P2 F2 89.81(18) . 2_766 ?
F3 P2 F2 90.19(18) . . ?
F3 P2 F3 180.0 2_766 . ?
F4 P3 F4 180.0 2_756 . ?
F5 P3 F4 89.2(2) . . ?
F5 P3 F4 90.8(2) . 2_756 ?
F5 P3 F4 89.2(2) 2_756 2_756 ?
F5 P3 F4 90.8(2) 2_756 . ?
F5 P3 F5 180.0 . 2_756 ?
F5 P3 F6 89.7(2) 2_756 2_756 ?
F5 P3 F6 89.7(2) . . ?
F5 P3 F6 90.3(2) . 2_756 ?
F5 P3 F6 90.3(2) 2_756 . ?
F6 P3 F4 90.6(2) . 2_756 ?
F6 P3 F4 90.6(2) 2_756 . ?
F6 P3 F4 89.4(2) 2_756 2_756 ?
F6 P3 F4 89.4(2) . . ?
F6 P3 F6 180.0 . 2_756 ?

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
Br2 C31 C42 C37 177.5(6) . . . . ?
Co1 N1 C1 C2 0.8(7) . . . . ?
Co1 N1 C1 C7 -175.2(4) . . . . ?
Co1 N1 C12 C9 -1.5(7) . . . . ?
Co1 N1 C12 C19 177.0(5) . . . . ?
Co1 N2 C2 C1 1.7(6) . . . . ?
Co1 N2 C2 C25 178.7(5) . . . . ?
Co1 N2 C16 C33 -177.6(5) . . . . ?
Co1 N3 C9 C12 3.5(7) . . . . ?
Co1 N3 C9 C32 -173.7(5) . . . . ?
Co1 N3 C24 C27 174.2(5) . . . . ?
Co1 N4 C11 C6 -4.7(7) . . . . ?
Co1 N4 C11 C34 175.1(5) . . . . ?
Co1 N4 C18 C40 -175.9(5) . . . . ?
Co1 N5 C3 C10 174.7(5) . . . . ?
Co1 N5 C3 C14 -4.3(8) . . . . ?
Co1 N5 C6 C8 -174.8(5) . . . . ?
Co1 N5 C6 C11 3.3(7) . . . . ?
Co1 N6 C14 C3 -1.9(7) . . . . ?
Co1 N6 C14 C30 -178.5(5) . . . . ?
Co1 N6 C17 C35 178.9(5) . . . . ?
N1 C1 C2 N2 -1.6(8) . . . . ?
N1 C1 C2 C25 -178.5(6) . . . . ?
N1 C1 C7 C4 0.5(9) . . . . ?
N1 C12 C19 C4 -3.9(10) . . . . ?
N2 Co1 N5 C3 90.3(5) . . . . ?
N2 Co1 N5 C6 -96.5(5) . . . . ?
N2 C2 C25 C38 -1.0(10) . . . . ?
N2 C16 C33 C38 0.2(10) . . . . ?
N3 Co1 N5 C3 -87.1(5) . . . . ?
N3 Co1 N5 C6 86.2(5) . . . . ?
N3 C9 C12 N1 -1.6(8) . . . . ?
N3 C9 C12 C19 -180.0(6) . . . . ?
N3 C9 C32 C39 -0.8(10) . . . . ?
N3 C24 C27 C39 -1.9(10) . . . . ?
N4 Co1 N5 C3 -177.9(5) . . . . ?
N4 Co1 N5 C6 -4.6(5) . . . . ?
N4 C11 C34 C41 1.7(11) . . . . ?
N4 C18 C40 C41 0.8(12) . . . . ?
N5 C3 C10 C15 -1.2(11) . . . . ?
N5 C3 C14 N6 3.9(8) . . . . ?
N5 C3 C14 C30 -179.7(7) . . . . ?
N5 C6 C8 C15 1.5(10) . . . . ?
N5 C6 C11 N4 1.2(8) . . . . ?
N5 C6 C11 C34 -178.6(7) . . . . ?
N6 Co1 N5 C3 2.6(5) . . . . ?
N6 Co1 N5 C6 175.9(5) . . . . ?
N6 C14 C30 C23 -1.6(11) . . . . ?
N6 C17 C35 C23 1.3(11) . . . . ?
C1 N1 C12 C9 -176.8(5) . . . . ?
C1 N1 C12 C19 1.7(9) . . . . ?
C1 C2 C25 C38 175.7(6) . . . . ?
C2 N2 C16 C33 -1.8(9) . . . . ?
C2 C1 C7 C4 -175.0(6) . . . . ?
C2 C25 C38 C33 -0.7(10) . . . . ?
C3 N5 C6 C8 -1.6(10) . . . . ?
C3 N5 C6 C11 176.5(6) . . . . ?
C3 C10 C15 C8 1.2(10) . . . . ?
C3 C10 C15 C20 -177.7(6) . . . . ?
C3 C14 C30 C23 -177.8(7) . . . . ?
C4 C5 C22 C26 -179.5(6) . . . . ?
C4 C5 C29 C21 -179.7(6) . . . . ?
C5 C4 C7 C1 175.9(5) . . . . ?
C5 C4 C19 C12 -174.3(6) . . . . ?
C5 C22 C26 C28 -0.9(11) . . . . ?
C6 N5 C3 C10 1.4(10) . . . . ?
C6 N5 C3 C14 -177.6(6) . . . . ?
C6 C8 C15 C10 -1.4(10) . . . . ?
C6 C8 C15 C20 177.6(6) . . . . ?
C6 C11 C34 C41 -178.5(7) . . . . ?
C7 C1 C2 N2 174.2(5) . . . . ?
C7 C1 C2 C25 -2.7(10) . . . . ?
C7 C4 C5 C22 -168.6(6) . . . . ?
C7 C4 C5 C29 10.7(9) . . . . ?
C7 C4 C19 C12 4.2(9) . . . . ?
C8 C6 C11 N4 179.2(7) . . . . ?
C8 C6 C11 C34 -0.6(11) . . . . ?
C8 C15 C20 C36 -30.1(10) . . . . ?
C8 C15 C20 C37 154.0(6) . . . . ?
C9 N3 C24 C27 -0.6(9) . . . . ?
C9 C12 C19 C4 174.4(6) . . . . ?
C9 C32 C39 C27 -1.8(10) . . . . ?
C10 C3 C14 N6 -175.0(7) . . . . ?
C10 C3 C14 C30 1.4(12) . . . . ?
C10 C15 C20 C36 148.8(7) . . . . ?
C10 C15 C20 C37 -27.1(10) . . . . ?
C11 N4 C18 C40 0.3(10) . . . . ?
C11 C6 C8 C15 -176.2(6) . . . . ?
C11 C34 C41 C40 -0.6(11) . . . . ?
C12 N1 C1 C2 176.0(5) . . . . ?
C12 N1 C1 C7 0.0(9) . . . . ?
C12 C9 C32 C39 -177.7(6) . . . . ?
C13 C31 C42 C37 -2.3(12) . . . . ?
C14 N6 C17 C35 -2.8(10) . . . . ?
C14 C3 C10 C15 177.6(6) . . . . ?
C15 C20 C36 C13 -178.1(7) . . . . ?
C15 C20 C37 C42 177.7(7) . . . . ?
C16 N2 C2 C1 -174.8(5) . . . . ?
C16 N2 C2 C25 2.2(9) . . . . ?
C16 C33 C38 C25 1.1(10) . . . . ?
C17 N6 C14 C3 179.5(6) . . . . ?
C17 N6 C14 C30 2.9(10) . . . . ?
C18 N4 C11 C6 178.6(6) . . . . ?
C18 N4 C11 C34 -1.6(10) . . . . ?
C18 C40 C41 C34 -0.6(12) . . . . ?
C19 C4 C5 C22 9.9(9) . . . . ?
C19 C4 C5 C29 -170.9(6) . . . . ?
C19 C4 C7 C1 -2.6(9) . . . . ?
C20 C37 C42 C31 0.5(12) . . . . ?
C22 C5 C29 C21 -0.4(9) . . . . ?
C22 C26 C28 Br1 -179.5(5) . . . . ?
C22 C26 C28 C21 -0.2(11) . . . . ?
C24 N3 C9 C12 179.1(5) . . . . ?
C24 N3 C9 C32 1.9(9) . . . . ?
C24 C27 C39 C32 3.0(10) . . . . ?
C28 C21 C29 C5 -0.6(9) . . . . ?
C29 C5 C22 C26 1.2(10) . . . . ?
C29 C21 C28 Br1 -179.7(5) . . . . ?
C29 C21 C28 C26 1.0(10) . . . . ?
C30 C23 C35 C17 0.1(11) . . . . ?
C31 C13 C36 C20 0.5(11) . . . . ?
C32 C9 C12 N1 175.5(6) . . . . ?
C32 C9 C12 C19 -2.9(10) . . . . ?
C35 C23 C30 C14 0.1(11) . . . . ?
C36 C13 C31 Br2 -178.0(6) . . . . ?
C36 C13 C31 C42 1.8(11) . . . . ?
C36 C20 C37 C42 1.6(11) . . . . ?
C37 C20 C36 C13 -2.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2284063'
_audit_update_record             
;
2023-07-23 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H28 Br2 Co N6, 4(F3 P0.5)'
_chemical_formula_sum            'C42 H32 Br2 Co F12 N6 O2 P2'
_chemical_formula_weight         1161.42
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1562(17)
_cell_length_b                   13.070(2)
_cell_length_c                   19.832(4)
_cell_angle_alpha                97.381(7)
_cell_angle_beta                 99.953(7)
_cell_angle_gamma                91.150(7)
_cell_volume                     2316.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3732
_cell_measurement_temperature    290.02
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.8231.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22036
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        23.429
_diffrn_reflns_theta_max         23.429
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      290.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4003
_reflns_number_total             6747
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         6747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.021
_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)+(0.0539P)²+1.2621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1407
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C24(H24), C28(H28), C30(H30), C32(H32), C36(H36), C38(H38),
 C40(H40), C21(H21), C11(H11), C23(H23), C3(H3), C25(H25), C13(H13), C27(H27),
 C7(H7), C29(H29), C15(H15), C31(H31), C2(H2), C33(H33), C17(H17), C35(H35),
 C9(H9), C19(H19), C39(H39), C5(H5), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.72310(8) 0.73933(6) 0.76864(4) 0.0449(2) Uani 1 1 d . . . . .
Br1 Br 0.47910(10) 0.63308(7) 0.20833(4) 0.0905(3) Uani 1 1 d . . . . .
Br2 Br 1.01252(12) 0.87983(7) 1.32732(4) 0.1081(4) Uani 1 1 d . . . . .
P2 P 0.500000 1.000000 1.000000 0.0662(7) Uani 1 2 d S . P . .
P1 P 1.1288(2) 0.69939(15) 0.54896(10) 0.0700(5) Uani 1 1 d . . . . .
P3 P 1.000000 0.500000 1.000000 0.220(4) Uani 1 2 d S . P . .
F1 F 0.4646(4) 0.8951(3) 0.9489(2) 0.0905(13) Uani 1 1 d . . . . .
F4 F 0.5683(5) 0.9385(3) 1.0610(2) 0.0950(13) Uani 1 1 d . . . . .
F6 F 0.3390(4) 0.9921(3) 1.0212(2) 0.0927(13) Uani 1 1 d . . . . .
N1 N 0.6780(5) 0.7194(3) 0.6697(2) 0.0437(11) Uani 1 1 d . . . . .
N4 N 0.5317(5) 0.6851(3) 0.7932(2) 0.0452(12) Uani 1 1 d . . . . .
N6 N 0.7735(5) 0.7589(3) 0.8665(2) 0.0444(11) Uani 1 1 d . . . . .
N3 N 0.6211(5) 0.8794(3) 0.7492(2) 0.0477(12) Uani 1 1 d . . . . .
N2 N 0.8051(5) 0.5907(4) 0.7457(2) 0.0491(12) Uani 1 1 d . . . . .
N5 N 0.9300(5) 0.8065(3) 0.7801(2) 0.0489(12) Uani 1 1 d . . . . .
F8 F 1.2590(5) 0.6284(3) 0.5329(3) 0.1191(16) Uani 1 1 d . . . . .
F10 F 1.0000(5) 0.7704(4) 0.5641(3) 0.1309(18) Uani 1 1 d . . . . .
C1 C 0.7996(6) 0.5624(4) 0.6783(3) 0.0458(14) Uani 1 1 d . . . . .
C4 C 0.8469(6) 0.7929(4) 1.0102(3) 0.0453(14) Uani 1 1 d . . . . .
C6 C 0.9072(6) 0.8049(4) 0.8972(3) 0.0445(14) Uani 1 1 d . . . . .
C8 C 0.9967(6) 0.8319(4) 0.8471(3) 0.0446(14) Uani 1 1 d . . . . .
C10 C 0.7185(6) 0.6323(4) 0.6334(3) 0.0450(14) Uani 1 1 d . . . . .
C12 C 0.7121(6) 0.7441(4) 0.9762(3) 0.0481(15) Uani 1 1 d . . . . .
H12 H 0.644810 0.721932 1.002017 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6151(6) 0.6907(5) 0.5262(3) 0.0492(15) Uani 1 1 d . . . . .
C16 C 0.8856(6) 0.8120(4) 1.0864(3) 0.0466(14) Uani 1 1 d . . . . .
C18 C 0.6771(6) 0.7282(4) 0.9051(3) 0.0461(14) Uani 1 1 d . . . . .
C20 C 0.6081(6) 0.7926(4) 0.6356(3) 0.0477(15) Uani 1 1 d . . . . .
C22 C 0.5752(6) 0.8844(4) 0.6812(3) 0.0486(15) Uani 1 1 d . . . . .
C24 C 0.9423(6) 0.8226(4) 0.9679(3) 0.0477(15) Uani 1 1 d . . . . .
H24 H 1.033011 0.855725 0.988373 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5359(6) 0.6852(4) 0.8622(3) 0.0461(14) Uani 1 1 d . . . . .
C28 C 0.6873(6) 0.6178(5) 0.5623(3) 0.0546(16) Uani 1 1 d . . . . .
H28 H 0.715593 0.557708 0.538211 0.066 Uiso 1 1 calc R U . . .
F12 F 1.1109(7) 0.6474(4) 0.6135(3) 0.144(2) Uani 1 1 d . . . . .
C30 C 0.4055(7) 0.6522(4) 0.7508(3) 0.0566(16) Uani 1 1 d . . . . .
H30 H 0.401196 0.651178 0.703483 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5950(7) 0.9593(5) 0.7947(3) 0.0581(17) Uani 1 1 d . . . . .
H32 H 0.626976 0.956788 0.841552 0.070 Uiso 1 1 calc R U . . .
F3 F 1.2418(5) 0.7776(4) 0.5961(3) 0.152(2) Uani 1 1 d . . . . .
C34 C 0.5826(7) 0.6757(5) 0.4501(3) 0.0549(16) Uani 1 1 d . . . . .
C36 C 1.0042(7) 0.8295(4) 0.7307(3) 0.0563(16) Uani 1 1 d . . . . .
H36 H 0.959074 0.813355 0.684643 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5750(6) 0.7796(5) 0.5637(3) 0.0548(16) Uani 1 1 d . . . . .
H38 H 0.526251 0.830409 0.540879 0.066 Uiso 1 1 calc R U . . .
C40 C 1.1368(6) 0.8789(5) 0.8650(3) 0.0619(18) Uani 1 1 d . . . . .
H40 H 1.180614 0.895176 0.911154 0.074 Uiso 1 1 calc R U . . .
C42 C 0.5210(8) 0.6511(5) 0.3064(3) 0.0634(18) Uani 1 1 d . . . . .
F7 F 1.1469(8) 0.7517(5) 0.4854(3) 0.170(3) Uani 1 1 d . . . . .
C21 C 0.8741(7) 0.5304(5) 0.7895(3) 0.0634(18) Uani 1 1 d . . . . .
H21 H 0.877174 0.548779 0.836642 0.076 Uiso 1 1 calc R U . . .
C11 C 0.8661(7) 0.4763(5) 0.6528(3) 0.0605(17) Uani 1 1 d . . . . .
H11 H 0.862204 0.459251 0.605464 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5228(7) 1.0446(5) 0.7746(4) 0.0657(19) Uani 1 1 d . . . . .
H23 H 0.505562 1.098524 0.807370 0.079 Uiso 1 1 calc R U . . .
F2 F 1.0179(6) 0.6178(5) 0.5032(3) 0.168(3) Uani 1 1 d . . . . .
C3 C 0.2809(7) 0.6195(5) 0.7740(4) 0.0665(19) Uani 1 1 d . . . . .
H3 H 0.193538 0.599909 0.743060 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4557(8) 0.7150(5) 0.4143(3) 0.0676(19) Uani 1 1 d . . . . .
H25 H 0.390509 0.750580 0.438928 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4169(7) 0.6505(5) 0.8878(3) 0.0654(18) Uani 1 1 d . . . . .
H13 H 0.423056 0.649847 0.935008 0.078 Uiso 1 1 calc R U . . .
C27 C 0.8005(7) 0.7750(5) 1.1293(3) 0.0675(18) Uani 1 1 d . . . . .
H27 H 0.714986 0.734907 1.109713 0.081 Uiso 1 1 calc R U . . .
C7 C 1.1440(7) 0.8758(5) 0.7456(4) 0.0671(19) Uani 1 1 d . . . . .
H7 H 1.193129 0.889724 0.710253 0.081 Uiso 1 1 calc R U . . .
C29 C 0.4765(8) 1.0489(5) 0.7052(4) 0.077(2) Uani 1 1 d . . . . .
H29 H 0.428580 1.106286 0.690470 0.093 Uiso 1 1 calc R U . . .
C15 C 0.4250(7) 0.7019(5) 0.3424(3) 0.0665(19) Uani 1 1 d . . . . .
H15 H 0.339511 0.727819 0.319270 0.080 Uiso 1 1 calc R U . . .
C31 C 0.5014(7) 0.9680(5) 0.6579(4) 0.0677(18) Uani 1 1 d . . . . .
H31 H 0.469235 0.969232 0.610911 0.081 Uiso 1 1 calc R U . . .
C2 C 0.9415(7) 0.4415(5) 0.7672(4) 0.0676(19) Uani 1 1 d . . . . .
H2 H 0.987809 0.400411 0.798778 0.081 Uiso 1 1 calc R U . . .
C33 C 0.9389(8) 0.4153(5) 0.6986(4) 0.0708(19) Uani 1 1 d . . . . .
H33 H 0.985745 0.356931 0.682620 0.085 Uiso 1 1 calc R U . . .
C17 C 1.2107(7) 0.9014(6) 0.8138(4) 0.079(2) Uani 1 1 d . . . . .
H17 H 1.304820 0.933589 0.824993 0.095 Uiso 1 1 calc R U . . .
C35 C 0.2876(7) 0.6165(5) 0.8426(4) 0.074(2) Uani 1 1 d . . . . .
H35 H 0.206357 0.591856 0.859066 0.088 Uiso 1 1 calc R U . . .
C9 C 0.8366(8) 0.7948(5) 1.2001(3) 0.0713(19) Uani 1 1 d . . . . .
H9 H 0.775212 0.769251 1.227388 0.086 Uiso 1 1 calc R U . . .
C37 C 0.9617(9) 0.8516(5) 1.2299(3) 0.0677(19) Uani 1 1 d . . . . .
F9 F 1.0356(12) 0.5885(5) 0.9617(3) 0.221(4) Uani 1 1 d . . . . .
C19 C 0.6775(8) 0.6252(5) 0.4117(3) 0.0716(19) Uani 1 1 d . . . . .
H19 H 0.764099 0.599730 0.434167 0.086 Uiso 1 1 calc R U . . .
C39 C 0.6462(8) 0.6116(6) 0.3394(4) 0.078(2) Uani 1 1 d . . . . .
H39 H 0.710160 0.575927 0.314079 0.093 Uiso 1 1 calc R U . . .
C5 C 1.0097(8) 0.8698(6) 1.1191(4) 0.095(3) Uani 1 1 d . . . . .
H5 H 1.071160 0.897036 1.092471 0.114 Uiso 1 1 calc R U . . .
F5 F 1.0044(14) 0.4206(5) 0.9363(3) 0.299(6) Uani 1 1 d . . . . .
C41 C 1.0474(10) 0.8893(7) 1.1901(4) 0.111(3) Uani 1 1 d . . . . .
H41 H 1.132978 0.929008 1.210334 0.133 Uiso 1 1 calc R U . . .
F11 F 0.8180(15) 0.5096(9) 0.9660(6) 0.299(6) 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 N1 1.916(4) . ?
Co1 N4 2.036(4) . ?
Co1 N6 1.898(4) . ?
Co1 N3 2.121(5) . ?
Co1 N2 2.120(5) . ?
Co1 N5 2.036(4) . ?
Br1 C42 1.900(6) . ?
Br2 C37 1.892(6) . ?
P2 F1 1.589(3) 2_677 ?
P2 F1 1.589(3) . ?
P2 F4 1.583(4) 2_677 ?
P2 F4 1.583(4) . ?
P2 F6 1.607(4) . ?
P2 F6 1.607(4) 2_677 ?
P1 F8 1.575(5) . ?
P1 F10 1.561(5) . ?
P1 F12 1.556(5) . ?
P1 F3 1.539(5) . ?
P1 F7 1.541(5) . ?
P1 F2 1.543(5) . ?
P3 F9 1.521(7) 2_767 ?
P3 F9 1.521(7) . ?
P3 F5 1.536(6) 2_767 ?
P3 F5 1.536(6) . ?
P3 F11 1.699(13) . ?
P3 F11 1.699(13) 2_767 ?
N1 C10 1.360(7) . ?
N1 C20 1.351(7) . ?
N4 C26 1.362(7) . ?
N4 C30 1.334(7) . ?
N6 C6 1.359(6) . ?
N6 C18 1.351(6) . ?
N3 C22 1.351(7) . ?
N3 C32 1.343(7) . ?
N2 C1 1.334(7) . ?
N2 C21 1.334(7) . ?
N5 C8 1.359(7) . ?
N5 C36 1.345(7) . ?
C1 C10 1.479(8) . ?
C1 C11 1.372(8) . ?
C4 C12 1.399(7) . ?
C4 C16 1.479(7) . ?
C4 C24 1.393(7) . ?
C6 C8 1.465(7) . ?
C6 C24 1.373(7) . ?
C8 C40 1.380(7) . ?
C10 C28 1.377(7) . ?
C12 H12 0.9300 . ?
C12 C18 1.378(7) . ?
C14 C28 1.376(8) . ?
C14 C34 1.474(8) . ?
C14 C38 1.388(8) . ?
C16 C27 1.373(8) . ?
C16 C5 1.367(8) . ?
C18 C26 1.476(7) . ?
C20 C22 1.476(8) . ?
C20 C38 1.393(8) . ?
C22 C31 1.384(8) . ?
C24 H24 0.9300 . ?
C26 C13 1.371(7) . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C30 C3 1.382(8) . ?
C32 H32 0.9300 . ?
C32 C23 1.376(8) . ?
C34 C25 1.396(8) . ?
C34 C19 1.376(8) . ?
C36 H36 0.9300 . ?
C36 C7 1.373(8) . ?
C38 H38 0.9300 . ?
C40 H40 0.9300 . ?
C40 C17 1.370(8) . ?
C42 C15 1.357(9) . ?
C42 C39 1.363(9) . ?
C21 H21 0.9300 . ?
C21 C2 1.385(9) . ?
C11 H11 0.9300 . ?
C11 C33 1.379(8) . ?
C23 H23 0.9300 . ?
C23 C29 1.378(9) . ?
C3 H3 0.9300 . ?
C3 C35 1.357(8) . ?
C25 H25 0.9300 . ?
C25 C15 1.391(8) . ?
C13 H13 0.9300 . ?
C13 C35 1.382(8) . ?
C27 H27 0.9300 . ?
C27 C9 1.374(8) . ?
C7 H7 0.9300 . ?
C7 C17 1.380(9) . ?
C29 H29 0.9300 . ?
C29 C31 1.370(9) . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C2 H2 0.9300 . ?
C2 C33 1.355(9) . ?
C33 H33 0.9300 . ?
C17 H17 0.9300 . ?
C35 H35 0.9300 . ?
C9 H9 0.9300 . ?
C9 C37 1.353(9) . ?
C37 C41 1.336(9) . ?
C19 H19 0.9300 . ?
C19 C39 1.400(9) . ?
C39 H39 0.9300 . ?
C5 H5 0.9300 . ?
C5 C41 1.379(9) . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N4 101.60(18) . . ?
N1 Co1 N3 78.94(19) . . ?
N1 Co1 N2 78.75(19) . . ?
N1 Co1 N5 98.13(18) . . ?
N4 Co1 N3 89.83(17) . . ?
N4 Co1 N2 94.48(17) . . ?
N6 Co1 N1 178.40(19) . . ?
N6 Co1 N4 79.85(18) . . ?
N6 Co1 N3 101.79(18) . . ?
N6 Co1 N2 100.52(19) . . ?
N6 Co1 N5 80.45(19) . . ?
N2 Co1 N3 157.69(18) . . ?
N5 Co1 N4 160.17(18) . . ?
N5 Co1 N3 91.98(18) . . ?
N5 Co1 N2 91.31(17) . . ?
F1 P2 F1 180.0 2_677 . ?
F1 P2 F6 90.5(2) . . ?
F1 P2 F6 90.5(2) 2_677 2_677 ?
F1 P2 F6 89.5(2) . 2_677 ?
F1 P2 F6 89.5(2) 2_677 . ?
F4 P2 F1 90.7(2) . . ?
F4 P2 F1 89.3(2) 2_677 . ?
F4 P2 F1 89.3(2) . 2_677 ?
F4 P2 F1 90.7(2) 2_677 2_677 ?
F4 P2 F4 180.00(18) 2_677 . ?
F4 P2 F6 89.3(2) . 2_677 ?
F4 P2 F6 89.3(2) 2_677 . ?
F4 P2 F6 90.7(2) . . ?
F4 P2 F6 90.7(2) 2_677 2_677 ?
F6 P2 F6 180.0 . 2_677 ?
F10 P1 F8 179.4(3) . . ?
F12 P1 F8 92.5(3) . . ?
F12 P1 F10 88.1(3) . . ?
F3 P1 F8 90.0(3) . . ?
F3 P1 F10 90.0(3) . . ?
F3 P1 F12 88.5(3) . . ?
F3 P1 F7 91.1(4) . . ?
F3 P1 F2 177.9(4) . . ?
F7 P1 F8 87.7(3) . . ?
F7 P1 F10 91.6(3) . . ?
F7 P1 F12 179.5(4) . . ?
F7 P1 F2 90.6(4) . . ?
F2 P1 F8 88.7(3) . . ?
F2 P1 F10 91.3(3) . . ?
F2 P1 F12 89.8(4) . . ?
F9 P3 F9 180.0 . 2_767 ?
F9 P3 F5 91.4(4) . . ?
F9 P3 F5 91.4(4) 2_767 2_767 ?
F9 P3 F5 88.6(4) . 2_767 ?
F9 P3 F5 88.6(4) 2_767 . ?
F9 P3 F11 88.2(5) 2_767 2_767 ?
F9 P3 F11 91.8(5) . 2_767 ?
F9 P3 F11 91.8(5) 2_767 . ?
F9 P3 F11 88.2(5) . . ?
F5 P3 F5 180.0(3) . 2_767 ?
F5 P3 F11 94.2(5) . 2_767 ?
F5 P3 F11 85.8(5) . . ?
F5 P3 F11 85.8(5) 2_767 2_767 ?
F5 P3 F11 94.2(5) 2_767 . ?
F11 P3 F11 180.0 . 2_767 ?
C10 N1 Co1 120.3(4) . . ?
C20 N1 Co1 120.2(4) . . ?
C20 N1 C10 119.5(5) . . ?
C26 N4 Co1 114.1(3) . . ?
C30 N4 Co1 128.2(4) . . ?
C30 N4 C26 117.6(5) . . ?
C6 N6 Co1 119.2(4) . . ?
C18 N6 Co1 120.3(4) . . ?
C18 N6 C6 120.5(5) . . ?
C22 N3 Co1 113.1(4) . . ?
C32 N3 Co1 128.8(4) . . ?
C32 N3 C22 118.1(5) . . ?
C1 N2 Co1 113.0(4) . . ?
C21 N2 Co1 128.3(4) . . ?
C21 N2 C1 118.1(5) . . ?
C8 N5 Co1 113.6(4) . . ?
C36 N5 Co1 128.4(4) . . ?
C36 N5 C8 118.0(5) . . ?
N2 C1 C10 114.6(5) . . ?
N2 C1 C11 122.5(6) . . ?
C11 C1 C10 122.8(6) . . ?
C12 C4 C16 122.0(5) . . ?
C24 C4 C12 115.9(5) . . ?
C24 C4 C16 122.1(5) . . ?
N6 C6 C8 112.6(5) . . ?
N6 C6 C24 119.5(5) . . ?
C24 C6 C8 127.8(5) . . ?
N5 C8 C6 114.1(5) . . ?
N5 C8 C40 121.9(5) . . ?
C40 C8 C6 124.0(5) . . ?
N1 C10 C1 112.7(5) . . ?
N1 C10 C28 120.6(5) . . ?
C28 C10 C1 126.6(5) . . ?
C4 C12 H12 119.4 . . ?
C18 C12 C4 121.2(5) . . ?
C18 C12 H12 119.4 . . ?
C28 C14 C34 121.2(6) . . ?
C28 C14 C38 118.0(6) . . ?
C38 C14 C34 120.8(6) . . ?
C27 C16 C4 123.3(5) . . ?
C5 C16 C4 121.5(5) . . ?
C5 C16 C27 115.2(6) . . ?
N6 C18 C12 120.5(5) . . ?
N6 C18 C26 112.0(5) . . ?
C12 C18 C26 127.3(5) . . ?
N1 C20 C22 113.9(5) . . ?
N1 C20 C38 121.0(5) . . ?
C38 C20 C22 125.1(6) . . ?
N3 C22 C20 113.9(5) . . ?
N3 C22 C31 122.0(5) . . ?
C31 C22 C20 124.1(6) . . ?
C4 C24 H24 118.8 . . ?
C6 C24 C4 122.3(5) . . ?
C6 C24 H24 118.8 . . ?
N4 C26 C18 113.6(5) . . ?
N4 C26 C13 121.8(5) . . ?
C13 C26 C18 124.6(5) . . ?
C10 C28 H28 119.5 . . ?
C14 C28 C10 121.0(6) . . ?
C14 C28 H28 119.5 . . ?
N4 C30 H30 118.6 . . ?
N4 C30 C3 122.8(6) . . ?
C3 C30 H30 118.6 . . ?
N3 C32 H32 118.7 . . ?
N3 C32 C23 122.5(6) . . ?
C23 C32 H32 118.7 . . ?
C25 C34 C14 120.9(6) . . ?
C19 C34 C14 121.5(6) . . ?
C19 C34 C25 117.5(6) . . ?
N5 C36 H36 118.8 . . ?
N5 C36 C7 122.5(6) . . ?
C7 C36 H36 118.8 . . ?
C14 C38 C20 119.9(6) . . ?
C14 C38 H38 120.1 . . ?
C20 C38 H38 120.1 . . ?
C8 C40 H40 120.4 . . ?
C17 C40 C8 119.2(6) . . ?
C17 C40 H40 120.4 . . ?
C15 C42 Br1 119.4(6) . . ?
C15 C42 C39 121.2(6) . . ?
C39 C42 Br1 119.3(6) . . ?
N2 C21 H21 118.9 . . ?
N2 C21 C2 122.2(6) . . ?
C2 C21 H21 118.9 . . ?
C1 C11 H11 120.6 . . ?
C1 C11 C33 118.7(6) . . ?
C33 C11 H11 120.6 . . ?
C32 C23 H23 120.6 . . ?
C32 C23 C29 118.8(6) . . ?
C29 C23 H23 120.6 . . ?
C30 C3 H3 120.4 . . ?
C35 C3 C30 119.2(6) . . ?
C35 C3 H3 120.4 . . ?
C34 C25 H25 119.4 . . ?
C15 C25 C34 121.2(6) . . ?
C15 C25 H25 119.4 . . ?
C26 C13 H13 120.3 . . ?
C26 C13 C35 119.4(6) . . ?
C35 C13 H13 120.3 . . ?
C16 C27 H27 118.7 . . ?
C16 C27 C9 122.7(6) . . ?
C9 C27 H27 118.7 . . ?
C36 C7 H7 120.5 . . ?
C36 C7 C17 119.0(6) . . ?
C17 C7 H7 120.5 . . ?
C23 C29 H29 120.2 . . ?
C31 C29 C23 119.5(7) . . ?
C31 C29 H29 120.2 . . ?
C42 C15 C25 119.4(7) . . ?
C42 C15 H15 120.3 . . ?
C25 C15 H15 120.3 . . ?
C22 C31 H31 120.5 . . ?
C29 C31 C22 119.0(7) . . ?
C29 C31 H31 120.5 . . ?
C21 C2 H2 120.5 . . ?
C33 C2 C21 119.0(7) . . ?
C33 C2 H2 120.5 . . ?
C11 C33 H33 120.4 . . ?
C2 C33 C11 119.3(6) . . ?
C2 C33 H33 120.4 . . ?
C40 C17 C7 119.4(6) . . ?
C40 C17 H17 120.3 . . ?
C7 C17 H17 120.3 . . ?
C3 C35 C13 119.1(6) . . ?
C3 C35 H35 120.4 . . ?
C13 C35 H35 120.4 . . ?
C27 C9 H9 120.1 . . ?
C37 C9 C27 119.9(6) . . ?
C37 C9 H9 120.1 . . ?
C9 C37 Br2 120.3(6) . . ?
C41 C37 Br2 120.2(6) . . ?
C41 C37 C9 119.4(6) . . ?
C34 C19 H19 119.4 . . ?
C34 C19 C39 121.2(7) . . ?
C39 C19 H19 119.4 . . ?
C42 C39 C19 119.4(7) . . ?
C42 C39 H39 120.3 . . ?
C19 C39 H39 120.3 . . ?
C16 C5 H5 118.7 . . ?
C16 C5 C41 122.5(7) . . ?
C41 C5 H5 118.7 . . ?
C37 C41 C5 120.3(7) . . ?
C37 C41 H41 119.8 . . ?
C5 C41 H41 119.8 . . ?

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 N1 C10 C1 -1.4(6) . . . . ?
Co1 N1 C10 C28 -179.6(4) . . . . ?
Co1 N1 C20 C22 0.8(6) . . . . ?
Co1 N1 C20 C38 179.7(4) . . . . ?
Co1 N4 C26 C18 2.1(6) . . . . ?
Co1 N4 C26 C13 -179.5(5) . . . . ?
Co1 N4 C30 C3 -178.2(4) . . . . ?
Co1 N6 C6 C8 -0.9(6) . . . . ?
Co1 N6 C6 C24 177.7(4) . . . . ?
Co1 N6 C18 C12 -178.7(4) . . . . ?
Co1 N6 C18 C26 -2.5(6) . . . . ?
Co1 N3 C22 C20 -1.0(6) . . . . ?
Co1 N3 C22 C31 177.7(4) . . . . ?
Co1 N3 C32 C23 -177.8(4) . . . . ?
Co1 N2 C1 C10 -8.6(6) . . . . ?
Co1 N2 C1 C11 170.4(4) . . . . ?
Co1 N2 C21 C2 -170.2(4) . . . . ?
Co1 N5 C8 C6 0.7(6) . . . . ?
Co1 N5 C8 C40 -179.5(5) . . . . ?
Co1 N5 C36 C7 179.5(5) . . . . ?
Br1 C42 C15 C25 179.9(4) . . . . ?
Br1 C42 C39 C19 179.7(5) . . . . ?
Br2 C37 C41 C5 -179.3(7) . . . . ?
N1 C10 C28 C14 0.1(8) . . . . ?
N1 C20 C22 N3 0.2(7) . . . . ?
N1 C20 C22 C31 -178.5(5) . . . . ?
N1 C20 C38 C14 -0.4(8) . . . . ?
N4 Co1 N6 C6 -176.7(4) . . . . ?
N4 Co1 N6 C18 2.9(4) . . . . ?
N4 C26 C13 C35 -1.4(10) . . . . ?
N4 C30 C3 C35 -2.8(10) . . . . ?
N6 C6 C8 N5 0.1(7) . . . . ?
N6 C6 C8 C40 -179.8(5) . . . . ?
N6 C6 C24 C4 1.6(8) . . . . ?
N6 C18 C26 N4 0.1(7) . . . . ?
N6 C18 C26 C13 -178.2(5) . . . . ?
N3 Co1 N6 C6 -89.0(4) . . . . ?
N3 Co1 N6 C18 90.5(4) . . . . ?
N3 C22 C31 C29 1.2(9) . . . . ?
N3 C32 C23 C29 -0.5(9) . . . . ?
N2 Co1 N6 C6 90.6(4) . . . . ?
N2 Co1 N6 C18 -89.9(4) . . . . ?
N2 C1 C10 N1 6.9(7) . . . . ?
N2 C1 C10 C28 -175.2(5) . . . . ?
N2 C1 C11 C33 1.3(9) . . . . ?
N2 C21 C2 C33 0.8(10) . . . . ?
N5 Co1 N6 C6 1.0(4) . . . . ?
N5 Co1 N6 C18 -179.4(4) . . . . ?
N5 C8 C40 C17 0.5(10) . . . . ?
N5 C36 C7 C17 -1.0(10) . . . . ?
C1 N2 C21 C2 1.1(8) . . . . ?
C1 C10 C28 C14 -177.7(5) . . . . ?
C1 C11 C33 C2 0.7(9) . . . . ?
C4 C12 C18 N6 0.5(8) . . . . ?
C4 C12 C18 C26 -175.1(5) . . . . ?
C4 C16 C27 C9 -178.9(6) . . . . ?
C4 C16 C5 C41 179.5(8) . . . . ?
C6 N6 C18 C12 0.8(8) . . . . ?
C6 N6 C18 C26 177.1(5) . . . . ?
C6 C8 C40 C17 -179.6(6) . . . . ?
C8 N5 C36 C7 0.9(9) . . . . ?
C8 C6 C24 C4 -180.0(5) . . . . ?
C8 C40 C17 C7 -0.5(11) . . . . ?
C10 N1 C20 C22 -178.0(4) . . . . ?
C10 N1 C20 C38 0.9(8) . . . . ?
C10 C1 C11 C33 -179.7(5) . . . . ?
C12 C4 C16 C27 6.7(9) . . . . ?
C12 C4 C16 C5 -172.5(6) . . . . ?
C12 C4 C24 C6 -0.4(8) . . . . ?
C12 C18 C26 N4 176.0(5) . . . . ?
C12 C18 C26 C13 -2.3(10) . . . . ?
C14 C34 C25 C15 179.5(5) . . . . ?
C14 C34 C19 C39 -179.8(6) . . . . ?
C16 C4 C12 C18 179.1(5) . . . . ?
C16 C4 C24 C6 179.9(5) . . . . ?
C16 C27 C9 C37 -1.0(11) . . . . ?
C16 C5 C41 C37 -0.1(14) . . . . ?
C18 N6 C6 C8 179.5(5) . . . . ?
C18 N6 C6 C24 -1.9(8) . . . . ?
C18 C26 C13 C35 176.8(6) . . . . ?
C20 N1 C10 C1 177.4(4) . . . . ?
C20 N1 C10 C28 -0.7(7) . . . . ?
C20 C22 C31 C29 179.7(6) . . . . ?
C22 N3 C32 C23 0.5(8) . . . . ?
C22 C20 C38 C14 178.3(5) . . . . ?
C24 C4 C12 C18 -0.7(8) . . . . ?
C24 C4 C16 C27 -173.6(6) . . . . ?
C24 C4 C16 C5 7.2(9) . . . . ?
C24 C6 C8 N5 -178.4(5) . . . . ?
C24 C6 C8 C40 1.7(9) . . . . ?
C26 N4 C30 C3 0.5(9) . . . . ?
C26 C13 C35 C3 -0.9(11) . . . . ?
C28 C14 C34 C25 147.7(6) . . . . ?
C28 C14 C34 C19 -34.0(9) . . . . ?
C28 C14 C38 C20 -0.1(8) . . . . ?
C30 N4 C26 C18 -176.8(5) . . . . ?
C30 N4 C26 C13 1.6(8) . . . . ?
C30 C3 C35 C13 2.9(11) . . . . ?
C32 N3 C22 C20 -179.5(4) . . . . ?
C32 N3 C22 C31 -0.9(8) . . . . ?
C32 C23 C29 C31 0.8(10) . . . . ?
C34 C14 C28 C10 179.5(5) . . . . ?
C34 C14 C38 C20 -179.4(5) . . . . ?
C34 C25 C15 C42 -0.8(9) . . . . ?
C34 C19 C39 C42 1.5(10) . . . . ?
C36 N5 C8 C6 179.5(5) . . . . ?
C36 N5 C8 C40 -0.7(8) . . . . ?
C36 C7 C17 C40 0.8(11) . . . . ?
C38 C14 C28 C10 0.3(8) . . . . ?
C38 C14 C34 C25 -33.0(8) . . . . ?
C38 C14 C34 C19 145.2(6) . . . . ?
C38 C20 C22 N3 -178.6(5) . . . . ?
C38 C20 C22 C31 2.7(9) . . . . ?
C21 N2 C1 C10 178.8(5) . . . . ?
C21 N2 C1 C11 -2.2(8) . . . . ?
C21 C2 C33 C11 -1.7(10) . . . . ?
C11 C1 C10 N1 -172.1(5) . . . . ?
C11 C1 C10 C28 5.9(9) . . . . ?
C23 C29 C31 C22 -1.1(10) . . . . ?
C25 C34 C19 C39 -1.5(10) . . . . ?
C27 C16 C5 C41 0.2(12) . . . . ?
C27 C9 C37 Br2 179.8(5) . . . . ?
C27 C9 C37 C41 1.2(11) . . . . ?
C15 C42 C39 C19 -1.1(10) . . . . ?
C9 C37 C41 C5 -0.7(13) . . . . ?
C19 C34 C25 C15 1.2(9) . . . . ?
C39 C42 C15 C25 0.7(10) . . . . ?
C5 C16 C27 C9 0.3(10) . . . . ?

_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 -0.810 0.000 0.500 153.3 35.4 ?
2 0.500 0.500 0.000 130.7 28.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_a_a                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This alert is due to the limited diffraction ability 
of the crystal at room tenperature.
;
# end Validation Reply Form
