# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_FHN304
_database_code_depnum_ccdc_archive 'CCDC 1837189'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'Dinuclear cobalt(II) complex of rearranged ligand'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 B4 Br4 Co2 F12 N8 O4'
_chemical_formula_weight         1301.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        'I 2/c'
_space_group_name_Hall           ?

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

_cell_length_a                   15.3342(3)
_cell_length_b                   17.0365(3)
_cell_length_c                   20.3884(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.213(2)
_cell_angle_gamma                90
_cell_volume                     4965.40(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22119
_cell_measurement_theta_min      4.017
_cell_measurement_theta_max      74.699

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.567
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.799
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46389
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.484
_diffrn_reflns_theta_max         74.952
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5076
_reflns_number_gt                4943
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+77.5906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5076
_refine_ls_number_parameters     298
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1933
_refine_ls_wR_factor_gt          0.1927
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
F11 F 0.1806(3) 0.6777(3) 0.7099(2) 0.0462(11) Uani 1 1 d . . . . .
F12 F 0.2069(5) 0.6439(3) 0.6119(3) 0.0735(17) Uani 1 1 d . . . . .
F13 F 0.2210(5) 0.5521(3) 0.6918(4) 0.0850(19) Uani 1 1 d . . . . .
F14 F 0.3261(3) 0.6479(4) 0.7156(3) 0.0759(19) Uani 1 1 d . . . . .
B1 B 0.2326(6) 0.6298(5) 0.6826(4) 0.0347(16) Uani 1 1 d . . . . .
Br1 Br 0.14607(5) 0.50018(5) 0.51865(4) 0.0443(2) Uani 1 1 d . . . . .
Br2 Br 0.64823(5) 0.76695(4) 0.47452(4) 0.0406(2) Uani 1 1 d . . . . .
Co1 Co 0.36072(7) 0.44485(6) 0.48671(5) 0.0274(3) Uani 1 1 d . . . . .
O1 O 0.5069(3) 0.4105(3) 0.5124(2) 0.0320(9) Uani 1 1 d . . . . .
N1 N 0.2098(3) 0.4047(3) 0.4368(3) 0.0296(11) Uani 1 1 d . . . . .
N2 N 0.3577(4) 0.3710(3) 0.4068(3) 0.0332(12) Uani 1 1 d . . . . .
N3 N 0.6224(3) 0.4652(3) 0.4394(3) 0.0293(11) Uani 1 1 d . . . . .
N4 N 0.6356(3) 0.6183(3) 0.4168(3) 0.0307(11) Uani 1 1 d . . . . .
C1 C 0.1338(4) 0.4229(4) 0.4496(4) 0.0335(14) Uani 1 1 d . . . . .
C2 C 0.0457(4) 0.3904(4) 0.4139(4) 0.0373(15) Uani 1 1 d . . . . .
H2 H -0.0056 0.4046 0.4254 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0368(5) 0.3370(4) 0.3615(4) 0.0400(16) Uani 1 1 d . . . . .
H3 H -0.0208 0.3140 0.3368 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1146(5) 0.3179(4) 0.3460(3) 0.0336(14) Uani 1 1 d . . . . .
H4 H 0.1101 0.2823 0.3104 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1992(4) 0.3524(4) 0.3839(3) 0.0307(13) Uani 1 1 d . . . . .
C6 C 0.2839(4) 0.3367(4) 0.3686(3) 0.0304(13) Uani 1 1 d . . . . .
H6 H 0.2832 0.3031 0.3325 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4443(4) 0.3673(4) 0.3925(4) 0.0343(14) Uani 1 1 d . . . . .
H7A H 0.4511 0.4143 0.3679 0.041 Uiso 1 1 calc R U . . .
H7B H 0.4431 0.3222 0.3631 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5265(4) 0.3602(4) 0.4633(3) 0.0304(13) Uani 1 1 d . . . . .
H8 H 0.5303 0.3059 0.4799 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6178(4) 0.3815(4) 0.4545(4) 0.0317(13) Uani 1 1 d . . . . .
H9A H 0.6696 0.3682 0.4972 0.038 Uiso 1 1 calc R U . . .
H9B H 0.6241 0.3508 0.4164 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6221(4) 0.4854(4) 0.3793(4) 0.0349(14) Uani 1 1 d . . . . .
H10 H 0.6183 0.4475 0.3455 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6277(5) 0.5686(5) 0.3635(4) 0.0381(15) Uani 1 1 d . . . . .
C12 C 0.6228(7) 0.5923(6) 0.2982(4) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.6200 0.5555 0.2638 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6219(7) 0.6721(6) 0.2837(4) 0.063(2) Uani 1 1 d . . . . .
H13 H 0.6173 0.6898 0.2395 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6278(7) 0.7233(5) 0.3358(5) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.6265 0.7771 0.3276 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6359(5) 0.6949(4) 0.4017(4) 0.0384(15) Uani 1 1 d . . . . .
O20 O 0.3446(4) 0.5337(4) 0.4152(3) 0.0566(14) Uani 1 1 d . U . . .
F21 F 0.4499(5) 0.5653(5) 0.3655(4) 0.089(2) Uani 1 1 d . . . . .
F22 F 0.3806(6) 0.6710(5) 0.3942(4) 0.101(2) Uani 1 1 d . . . . .
C20 C 0.2560(9) 0.5501(8) 0.3481(7) 0.090(3) Uani 1 1 d . U . . .
H20A H 0.2081 0.5126 0.3455 0.136 Uiso 1 1 calc R U . . .
H20B H 0.2334 0.6021 0.3507 0.136 Uiso 1 1 calc R U . . .
H20C H 0.2721 0.5456 0.3069 0.136 Uiso 1 1 calc R U . . .
B2 B 0.4138(9) 0.5924(8) 0.4156(6) 0.067(2) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F11 B1 1.390(9) . ?
F12 B1 1.372(9) . ?
F13 B1 1.357(10) . ?
F14 B1 1.380(9) . ?
Br1 C1 1.887(7) . ?
Br2 C15 1.882(8) . ?
Co1 N2 2.046(5) . ?
Co1 O20 2.054(6) . ?
Co1 N3 2.099(5) 5_666 ?
Co1 O1 2.189(5) . ?
Co1 N4 2.225(5) 5_666 ?
Co1 N1 2.270(5) . ?
O1 C8 1.430(7) . ?
O1 B2 1.531(12) 5_666 ?
N1 C1 1.320(8) . ?
N1 C5 1.362(8) . ?
N2 C6 1.262(8) . ?
N2 C7 1.459(8) . ?
N3 C10 1.271(9) . ?
N3 C9 1.466(8) . ?
N3 Co1 2.099(5) 5_666 ?
N4 C15 1.343(9) . ?
N4 C11 1.347(9) . ?
N4 Co1 2.225(5) 5_666 ?
C1 C2 1.397(9) . ?
C2 C3 1.372(10) . ?
C3 C4 1.380(10) . ?
C4 C5 1.378(9) . ?
C5 C6 1.466(9) . ?
C7 C8 1.539(9) . ?
C8 C9 1.518(9) . ?
C10 C11 1.463(11) . ?
C11 C12 1.367(11) . ?
C12 C13 1.390(14) . ?
C13 C14 1.351(14) . ?
C14 C15 1.392(11) . ?
O20 B2 1.456(14) . ?
O20 C20 1.566(13) . ?
F21 B2 1.404(14) . ?
F22 B2 1.444(15) . ?
B2 O1 1.531(12) 5_666 ?

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
F13 B1 F12 108.3(7) . . ?
F13 B1 F14 108.4(7) . . ?
F12 B1 F14 109.0(7) . . ?
F13 B1 F11 113.3(7) . . ?
F12 B1 F11 109.3(6) . . ?
F14 B1 F11 108.5(6) . . ?
N2 Co1 O20 85.7(2) . . ?
N2 Co1 N3 169.2(2) . 5_666 ?
O20 Co1 N3 85.6(2) . 5_666 ?
N2 Co1 O1 75.63(19) . . ?
O20 Co1 O1 102.5(2) . . ?
N3 Co1 O1 100.03(18) 5_666 . ?
N2 Co1 N4 113.2(2) . 5_666 ?
O20 Co1 N4 160.4(2) . 5_666 ?
N3 Co1 N4 76.2(2) 5_666 5_666 ?
O1 Co1 N4 87.89(18) . 5_666 ?
N2 Co1 N1 74.5(2) . . ?
O20 Co1 N1 93.6(2) . . ?
N3 Co1 N1 112.5(2) 5_666 . ?
O1 Co1 N1 144.66(19) . . ?
N4 Co1 N1 86.91(19) 5_666 . ?
C8 O1 B2 110.9(6) . 5_666 ?
C8 O1 Co1 116.7(4) . . ?
B2 O1 Co1 128.9(6) 5_666 . ?
C1 N1 C5 116.7(5) . . ?
C1 N1 Co1 132.0(4) . . ?
C5 N1 Co1 111.3(4) . . ?
C6 N2 C7 122.3(5) . . ?
C6 N2 Co1 122.2(4) . . ?
C7 N2 Co1 115.2(4) . . ?
C10 N3 C9 118.9(6) . . ?
C10 N3 Co1 116.8(5) . 5_666 ?
C9 N3 Co1 124.2(4) . 5_666 ?
C15 N4 C11 115.6(6) . . ?
C15 N4 Co1 132.2(5) . 5_666 ?
C11 N4 Co1 112.1(5) . 5_666 ?
N1 C1 C2 124.1(6) . . ?
N1 C1 Br1 117.1(5) . . ?
C2 C1 Br1 118.8(5) . . ?
C3 C2 C1 118.2(6) . . ?
C2 C3 C4 119.0(6) . . ?
C5 C4 C3 119.2(6) . . ?
N1 C5 C4 122.8(6) . . ?
N1 C5 C6 115.2(5) . . ?
C4 C5 C6 121.9(6) . . ?
N2 C6 C5 116.8(6) . . ?
N2 C7 C8 108.2(5) . . ?
O1 C8 C9 112.1(5) . . ?
O1 C8 C7 107.6(5) . . ?
C9 C8 C7 110.4(5) . . ?
N3 C9 C8 111.9(5) . . ?
N3 C10 C11 119.7(6) . . ?
N4 C11 C12 123.9(7) . . ?
N4 C11 C10 115.2(6) . . ?
C12 C11 C10 120.9(7) . . ?
C11 C12 C13 119.2(8) . . ?
C14 C13 C12 118.2(8) . . ?
C13 C14 C15 119.5(8) . . ?
N4 C15 C14 123.6(7) . . ?
N4 C15 Br2 117.5(5) . . ?
C14 C15 Br2 119.0(6) . . ?
B2 O20 C20 106.4(8) . . ?
B2 O20 Co1 127.0(6) . . ?
C20 O20 Co1 126.5(6) . . ?
F21 B2 F22 105.9(10) . . ?
F21 B2 O20 104.4(9) . . ?
F22 B2 O20 117.3(10) . . ?
F21 B2 O1 107.5(9) . 5_666 ?
F22 B2 O1 112.9(9) . 5_666 ?
O20 B2 O1 108.0(9) . 5_666 ?

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
C5 N1 C1 C2 2.0(10) . . . . ?
Co1 N1 C1 C2 -178.4(5) . . . . ?
C5 N1 C1 Br1 -176.1(5) . . . . ?
Co1 N1 C1 Br1 3.4(8) . . . . ?
N1 C1 C2 C3 -1.1(11) . . . . ?
Br1 C1 C2 C3 177.0(5) . . . . ?
C1 C2 C3 C4 -0.3(11) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C1 N1 C5 C4 -1.6(9) . . . . ?
Co1 N1 C5 C4 178.7(5) . . . . ?
C1 N1 C5 C6 176.8(6) . . . . ?
Co1 N1 C5 C6 -2.9(7) . . . . ?
C3 C4 C5 N1 0.4(10) . . . . ?
C3 C4 C5 C6 -178.0(6) . . . . ?
C7 N2 C6 C5 -173.3(6) . . . . ?
Co1 N2 C6 C5 0.2(8) . . . . ?
N1 C5 C6 N2 1.9(9) . . . . ?
C4 C5 C6 N2 -179.6(6) . . . . ?
C6 N2 C7 C8 -140.9(6) . . . . ?
Co1 N2 C7 C8 45.1(7) . . . . ?
B2 O1 C8 C9 -57.8(8) 5_666 . . . ?
Co1 O1 C8 C9 141.4(4) . . . . ?
B2 O1 C8 C7 -179.4(7) 5_666 . . . ?
Co1 O1 C8 C7 19.9(6) . . . . ?
N2 C7 C8 O1 -39.7(7) . . . . ?
N2 C7 C8 C9 -162.3(5) . . . . ?
C10 N3 C9 C8 -112.9(6) . . . . ?
Co1 N3 C9 C8 71.7(6) 5_666 . . . ?
O1 C8 C9 N3 -51.3(7) . . . . ?
C7 C8 C9 N3 68.6(7) . . . . ?
C9 N3 C10 C11 -179.3(5) . . . . ?
Co1 N3 C10 C11 -3.5(8) 5_666 . . . ?
C15 N4 C11 C12 1.9(10) . . . . ?
Co1 N4 C11 C12 179.2(6) 5_666 . . . ?
C15 N4 C11 C10 -176.6(6) . . . . ?
Co1 N4 C11 C10 0.7(7) 5_666 . . . ?
N3 C10 C11 N4 1.8(9) . . . . ?
N3 C10 C11 C12 -176.7(7) . . . . ?
N4 C11 C12 C13 -2.8(13) . . . . ?
C10 C11 C12 C13 175.6(8) . . . . ?
C11 C12 C13 C14 1.3(15) . . . . ?
C12 C13 C14 C15 0.9(15) . . . . ?
C11 N4 C15 C14 0.5(10) . . . . ?
Co1 N4 C15 C14 -176.1(6) 5_666 . . . ?
C11 N4 C15 Br2 -179.3(5) . . . . ?
Co1 N4 C15 Br2 4.1(8) 5_666 . . . ?
C13 C14 C15 N4 -1.8(13) . . . . ?
C13 C14 C15 Br2 177.9(7) . . . . ?
C20 O20 B2 F21 -77.5(11) . . . . ?
Co1 O20 B2 F21 100.9(8) . . . . ?
C20 O20 B2 F22 39.3(12) . . . . ?
Co1 O20 B2 F22 -142.2(7) . . . . ?
C20 O20 B2 O1 168.3(8) . . . 5_666 ?
Co1 O20 B2 O1 -13.3(12) . . . 5_666 ?

_refine_diff_density_max         1.702
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.151


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH solution by vapour diffusion of diethylether'
_exptl_crystal_preparation       'ligand rearrangment involving BF4 and MeOH'
####################################################################### 
# 
# 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_FHN329
_database_code_depnum_ccdc_archive 'CCDC 1837190'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'anticipated monometallic cobalt(II) complex'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H22 B2 Br2 Co F8 N4 O3'
_chemical_formula_weight         722.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.6911(4)
_cell_length_b                   11.6204(4)
_cell_length_c                   22.6509(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.838(3)
_cell_angle_gamma                90
_cell_volume                     2545.09(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10375
_cell_measurement_theta_min      3.9950
_cell_measurement_theta_max      74.3740

_exptl_crystal_description       Cube
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    9.778
_shelx_estimated_absorpt_T_min   0.135
_shelx_estimated_absorpt_T_max   0.473
_exptl_absorpt_correction_T_min  0.38435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19335
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.912
_diffrn_reflns_theta_max         74.993
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5129
_reflns_number_gt                4517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0760P)²+4.5093P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5129
_refine_ls_number_parameters     345
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.054
_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
B2 B 1.3018(7) 0.5485(5) 0.4012(3) 0.0514(15) Uani 1 1 d D . . . .
F21 F 1.2516(3) 0.6494(3) 0.37446(16) 0.0608(9) Uani 1 1 d D . . . .
F22 F 1.3495(5) 0.5828(4) 0.45874(18) 0.0634(11) Uani 0.8 1 d D . P A 1
F23 F 1.2019(6) 0.4693(4) 0.4060(3) 0.106(2) Uani 0.8 1 d D . P A 1
F24 F 1.4184(6) 0.5128(5) 0.3755(2) 0.0807(16) Uani 0.8 1 d D . P A 1
F25 F 1.226(2) 0.5347(18) 0.4520(7) 0.0807(16) Uani 0.2 1 d D . P A 2
F26 F 1.2313(19) 0.4740(14) 0.3580(7) 0.0634(11) Uani 0.2 1 d D . P A 2
F27 F 1.4232(16) 0.5181(17) 0.4141(14) 0.106(2) Uani 0.2 1 d D . P A 2
Br1 Br 1.11486(6) 1.22045(4) 0.34366(2) 0.04424(16) Uani 1 1 d . . . . .
Br2 Br 0.68997(5) 1.09457(5) 0.55753(2) 0.04511(16) Uani 1 1 d . . . . .
N1 N 0.9789(4) 0.8865(3) 0.33658(15) 0.0316(7) Uani 1 1 d . . . . .
N2 N 0.9461(4) 0.6636(3) 0.30984(16) 0.0342(8) Uani 1 1 d . . . . .
N3 N 0.7538(4) 0.6068(3) 0.40441(16) 0.0371(8) Uani 1 1 d . . . . .
N4 N 0.7477(4) 0.8172(3) 0.45051(16) 0.0370(8) Uani 1 1 d . . . . .
O1 O 0.7643(6) 0.3937(4) 0.2853(2) 0.0719(13) Uani 1 1 d . . . . .
H1X H 0.7459 0.3448 0.3109 0.086 Uiso 1 1 calc R U . . .
O20 O 1.0276(4) 0.7226(3) 0.43530(14) 0.0426(8) Uani 1 1 d . . . . .
H20X H 1.0706 0.6757 0.4151 0.051 Uiso 1 1 d . U . . .
O30 O 0.6922(3) 0.8022(3) 0.31848(15) 0.0441(8) Uani 1 1 d . . . . .
H30X H 0.7131 0.7690 0.2874 0.053 Uiso 1 1 d . U . . .
C1 C 1.0022(4) 0.9956(4) 0.35109(19) 0.0332(9) Uani 1 1 d . . . . .
H1A H 0.9632 1.0256 0.3852 0.040 Uiso 1 1 calc R U . . .
C2 C 1.0821(5) 1.0678(4) 0.3179(2) 0.0361(9) Uani 1 1 d . . . . .
C3 C 1.1370(5) 1.0279(4) 0.2676(2) 0.0437(11) Uani 1 1 d . . . . .
H3A H 1.1890 1.0770 0.2439 0.052 Uiso 1 1 calc R U . . .
C4 C 1.1144(5) 0.9137(5) 0.2524(2) 0.0458(11) Uani 1 1 d . . . . .
H4A H 1.1509 0.8829 0.2178 0.055 Uiso 1 1 calc R U . . .
C5 C 1.0387(5) 0.8454(4) 0.28759(19) 0.0350(9) Uani 1 1 d . . . . .
C6 C 1.0160(5) 0.7229(4) 0.2753(2) 0.0381(10) Uani 1 1 d . . . . .
H6A H 1.0531 0.6882 0.2418 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9266(6) 0.5415(4) 0.2985(2) 0.0442(11) Uani 1 1 d . . . . .
H7A H 0.9967 0.4977 0.3230 0.053 Uiso 1 1 calc R U . . .
H7B H 0.9412 0.5256 0.2565 0.053 Uiso 1 1 calc R U . . .
C8 C 0.7841(6) 0.5006(5) 0.3120(2) 0.0491(12) Uani 1 1 d . . . . .
H8A H 0.7143 0.5553 0.2935 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7626(7) 0.4925(4) 0.3781(2) 0.0491(13) Uani 1 1 d . . . . .
H9A H 0.6764 0.4494 0.3839 0.059 Uiso 1 1 calc R U . . .
H9B H 0.8405 0.4496 0.3983 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6809(5) 0.6194(4) 0.4485(2) 0.0393(10) Uani 1 1 d . . . . .
H10A H 0.6308 0.5564 0.4631 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6754(5) 0.7329(4) 0.4765(2) 0.0354(9) Uani 1 1 d . . . . .
C12 C 0.6043(5) 0.7529(4) 0.5261(2) 0.0393(10) Uani 1 1 d . . . . .
H12A H 0.5537 0.6923 0.5427 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6064(5) 0.8607(5) 0.5516(2) 0.0429(11) Uani 1 1 d . . . . .
H13A H 0.5588 0.8760 0.5861 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6803(5) 0.9452(4) 0.5251(2) 0.0357(9) Uani 1 1 d . . . . .
C15 C 0.7489(5) 0.9215(4) 0.4749(2) 0.0397(10) Uani 1 1 d . . . . .
H15A H 0.7986 0.9816 0.4573 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0372(7) 0.6873(6) 0.4958(2) 0.0604(16) Uani 1 1 d . . . . .
H20A H 1.1347 0.6803 0.5097 0.091 Uiso 1 1 calc R U . . .
H20B H 0.9921 0.7446 0.5197 0.091 Uiso 1 1 calc R U . . .
H20C H 0.9913 0.6127 0.4994 0.091 Uiso 1 1 calc R U . . .
C30 C 0.5485(5) 0.7926(4) 0.3240(2) 0.0423(11) Uani 1 1 d . . . . .
H30A H 0.4986 0.8232 0.2884 0.063 Uiso 1 1 calc R U . . .
H30B H 0.5241 0.7115 0.3290 0.063 Uiso 1 1 calc R U . . .
H30C H 0.5231 0.8366 0.3586 0.063 Uiso 1 1 calc R U . . .
Co1 Co 0.85579(8) 0.75441(6) 0.37725(3) 0.03157(19) Uani 1 1 d . . . . .
B1 B 0.6870(7) 0.1564(5) 0.3552(3) 0.0479(14) Uani 1 1 d . . . . .
F12 F 0.5977(4) 0.2504(2) 0.35311(15) 0.0511(8) Uani 1 1 d . . . . .
F13 F 0.7712(5) 0.1603(4) 0.40696(14) 0.0753(11) Uani 1 1 d . . . . .
F14 F 0.6092(5) 0.0571(3) 0.35321(17) 0.0818(13) Uani 1 1 d . . . . .
F11 F 0.7654(3) 0.1582(4) 0.30716(14) 0.0689(10) 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
B2 F27 1.245(16) . ?
B2 F23 1.345(8) . ?
B2 F24 1.371(8) . ?
B2 F21 1.392(7) . ?
B2 F22 1.410(8) . ?
B2 F25 1.412(15) . ?
B2 F26 1.445(14) . ?
Br1 C2 1.888(5) . ?
Br2 C14 1.884(5) . ?
N1 C1 1.325(6) . ?
N1 C5 1.372(6) . ?
N1 Co1 2.185(4) . ?
N2 C6 1.272(6) . ?
N2 C7 1.451(6) . ?
N2 Co1 2.096(4) . ?
N3 C10 1.271(6) . ?
N3 C9 1.461(6) . ?
N3 Co1 2.092(4) . ?
N4 C15 1.332(6) . ?
N4 C11 1.361(6) . ?
N4 Co1 2.149(4) . ?
O1 C8 1.390(6) . ?
O20 C20 1.427(6) . ?
O20 Co1 2.084(3) . ?
O30 C30 1.411(6) . ?
O30 Co1 2.076(3) . ?
C1 C2 1.395(6) . ?
C2 C3 1.370(7) . ?
C3 C4 1.385(8) . ?
C4 C5 1.372(7) . ?
C5 C6 1.464(7) . ?
C7 C8 1.511(8) . ?
C8 C9 1.529(7) . ?
C10 C11 1.466(7) . ?
C11 C12 1.375(7) . ?
C12 C13 1.380(7) . ?
C13 C14 1.378(7) . ?
C14 C15 1.382(7) . ?
B1 F11 1.368(7) . ?
B1 F14 1.378(7) . ?
B1 F13 1.384(7) . ?
B1 F12 1.393(7) . ?

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
F23 B2 F24 116.4(6) . . ?
F27 B2 F21 129.7(11) . . ?
F23 B2 F21 112.2(6) . . ?
F24 B2 F21 110.1(5) . . ?
F23 B2 F22 108.3(6) . . ?
F24 B2 F22 104.5(5) . . ?
F21 B2 F22 104.4(5) . . ?
F27 B2 F25 108.1(16) . . ?
F21 B2 F25 105.4(9) . . ?
F27 B2 F26 112.7(15) . . ?
F21 B2 F26 94.2(8) . . ?
F25 B2 F26 103.7(12) . . ?
C1 N1 C5 117.4(4) . . ?
C1 N1 Co1 131.0(3) . . ?
C5 N1 Co1 111.6(3) . . ?
C6 N2 C7 119.3(4) . . ?
C6 N2 Co1 116.2(3) . . ?
C7 N2 Co1 124.4(3) . . ?
C10 N3 C9 118.4(4) . . ?
C10 N3 Co1 115.8(3) . . ?
C9 N3 Co1 125.7(3) . . ?
C15 N4 C11 117.7(4) . . ?
C15 N4 Co1 129.7(3) . . ?
C11 N4 Co1 112.4(3) . . ?
C20 O20 Co1 130.9(4) . . ?
C30 O30 Co1 129.6(3) . . ?
N1 C1 C2 122.2(4) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 Br1 120.6(4) . . ?
C1 C2 Br1 119.1(4) . . ?
C2 C3 C4 117.9(4) . . ?
C5 C4 C3 119.5(5) . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 122.1(4) . . ?
N2 C6 C5 119.3(4) . . ?
N2 C7 C8 112.5(4) . . ?
O1 C8 C7 107.2(5) . . ?
O1 C8 C9 110.3(4) . . ?
C7 C8 C9 113.8(5) . . ?
N3 C9 C8 111.0(4) . . ?
N3 C10 C11 118.8(4) . . ?
N4 C11 C12 122.2(4) . . ?
N4 C11 C10 115.2(4) . . ?
C12 C11 C10 122.6(4) . . ?
C11 C12 C13 120.1(4) . . ?
C14 C13 C12 117.2(4) . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 Br2 120.0(4) . . ?
C15 C14 Br2 119.3(4) . . ?
N4 C15 C14 122.1(4) . . ?
O30 Co1 O20 174.44(14) . . ?
O30 Co1 N3 92.98(15) . . ?
O20 Co1 N3 92.41(15) . . ?
O30 Co1 N2 90.33(15) . . ?
O20 Co1 N2 90.88(15) . . ?
N3 Co1 N2 91.71(15) . . ?
O30 Co1 N4 90.78(15) . . ?
O20 Co1 N4 89.04(15) . . ?
N3 Co1 N4 77.71(15) . . ?
N2 Co1 N4 169.41(15) . . ?
O30 Co1 N1 87.55(13) . . ?
O20 Co1 N1 87.42(14) . . ?
N3 Co1 N1 169.00(15) . . ?
N2 Co1 N1 77.29(14) . . ?
N4 Co1 N1 113.28(14) . . ?
F11 B1 F14 108.6(5) . . ?
F11 B1 F13 110.2(5) . . ?
F14 B1 F13 110.2(5) . . ?
F11 B1 F12 109.8(5) . . ?
F14 B1 F12 108.5(5) . . ?
F13 B1 F12 109.5(4) . . ?

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
C5 N1 C1 C2 1.1(6) . . . . ?
Co1 N1 C1 C2 -178.1(3) . . . . ?
N1 C1 C2 C3 1.6(7) . . . . ?
N1 C1 C2 Br1 -177.8(3) . . . . ?
C1 C2 C3 C4 -2.1(7) . . . . ?
Br1 C2 C3 C4 177.2(4) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C1 N1 C5 C4 -3.2(7) . . . . ?
Co1 N1 C5 C4 176.1(4) . . . . ?
C1 N1 C5 C6 176.9(4) . . . . ?
Co1 N1 C5 C6 -3.8(5) . . . . ?
C3 C4 C5 N1 2.7(8) . . . . ?
C3 C4 C5 C6 -177.4(5) . . . . ?
C7 N2 C6 C5 -178.4(4) . . . . ?
Co1 N2 C6 C5 5.3(6) . . . . ?
N1 C5 C6 N2 -0.8(6) . . . . ?
C4 C5 C6 N2 179.3(5) . . . . ?
C6 N2 C7 C8 -142.5(5) . . . . ?
Co1 N2 C7 C8 33.4(6) . . . . ?
N2 C7 C8 O1 164.4(4) . . . . ?
N2 C7 C8 C9 -73.3(6) . . . . ?
C10 N3 C9 C8 150.2(5) . . . . ?
Co1 N3 C9 C8 -31.5(7) . . . . ?
O1 C8 C9 N3 -167.9(5) . . . . ?
C7 C8 C9 N3 71.6(6) . . . . ?
C9 N3 C10 C11 177.8(4) . . . . ?
Co1 N3 C10 C11 -0.7(6) . . . . ?
C15 N4 C11 C12 0.5(7) . . . . ?
Co1 N4 C11 C12 176.7(4) . . . . ?
C15 N4 C11 C10 -178.5(4) . . . . ?
Co1 N4 C11 C10 -2.4(5) . . . . ?
N3 C10 C11 N4 2.1(7) . . . . ?
N3 C10 C11 C12 -177.0(5) . . . . ?
N4 C11 C12 C13 -1.0(7) . . . . ?
C10 C11 C12 C13 178.0(5) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 C15 0.0(7) . . . . ?
C12 C13 C14 Br2 -179.4(4) . . . . ?
C11 N4 C15 C14 0.2(7) . . . . ?
Co1 N4 C15 C14 -175.2(3) . . . . ?
C13 C14 C15 N4 -0.4(7) . . . . ?
Br2 C14 C15 N4 178.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1X F11 0.84 2.18 2.780(7) 128.5 .
O1 H1X F12 0.84 2.09 2.841(6) 148.9 .
O20 H20X F21 0.84 2.06 2.781(5) 144.1 .
O30 H30X O1 0.84 2.21 2.639(5) 111.4 4_766

_refine_diff_density_max         1.291
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.105

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: From MeOH by vapour diffusion of diethylether'
####################################################################### 
# 
# 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_FHN358
_database_code_depnum_ccdc_archive 'CCDC 1837191'
_audit_update_record             
;
2018-04-16 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'Dinuclear cobalt(II) complex of rearranged ligand'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 B4 Cl4 Co2 F12 N8 O4'
_chemical_formula_weight         1123.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        'I 2/c'
_space_group_name_Hall           ?

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

_cell_length_a                   15.1883(11)
_cell_length_b                   16.7251(9)
_cell_length_c                   20.209(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.296(10)
_cell_angle_gamma                90
_cell_volume                     4814.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3836
_cell_measurement_theta_min      4.0490
_cell_measurement_theta_max      72.3050

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    8.258
_exptl_absorpt_correction_T_min  0.71629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18336
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.076
_diffrn_reflns_theta_max         75.241
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4831
_reflns_number_gt                3191
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1165P)²+15.4402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4831
_refine_ls_number_parameters     298
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2278
_refine_ls_wR_factor_gt          0.2062
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_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
F21 F 0.4507(3) 0.5685(4) 0.3669(3) 0.0802(15) Uani 1 1 d . . . . .
F22 F 0.3830(4) 0.6755(4) 0.3986(3) 0.0928(17) Uani 1 1 d . . . . .
F11 F 0.7794(4) 0.5484(3) 0.8084(3) 0.0899(17) Uani 1 1 d . . . . .
F12 F 0.8216(3) 0.6747(3) 0.7870(2) 0.0615(12) Uani 1 1 d . . . . .
F13 F 0.7966(4) 0.6436(3) 0.8868(2) 0.0776(15) Uani 1 1 d . . . . .
F14 F 0.6752(3) 0.6482(3) 0.7841(3) 0.0712(14) Uani 1 1 d . . . . .
B1 B 0.7685(5) 0.6277(5) 0.8159(4) 0.0450(17) Uani 1 1 d . . . . .
B2 B 0.4149(7) 0.5946(7) 0.4172(5) 0.064(2) Uani 1 1 d . U . . .
O1 O 0.4922(3) 0.5914(3) 0.4884(2) 0.0398(10) Uani 1 1 d . . . . .
O20 O 0.3396(4) 0.5390(3) 0.4165(2) 0.0565(13) Uani 1 1 d . U . . .
Co1 Co 0.63933(6) 0.55440(6) 0.51224(5) 0.0353(3) Uani 1 1 d . . . . .
Cl1 Cl 0.85041(10) 0.50357(12) 0.48036(10) 0.0556(5) Uani 1 1 d . . . . .
Cl2 Cl 0.35093(12) 0.23643(10) 0.52592(9) 0.0507(4) Uani 1 1 d . . . . .
C1 C 0.8646(4) 0.5748(4) 0.5451(3) 0.0426(15) Uani 1 1 d . . . . .
C2 C 0.9539(4) 0.6074(4) 0.5798(4) 0.0480(16) Uani 1 1 d . . . . .
H2 H 1.0047 0.5926 0.5669 0.058 Uiso 1 1 calc R U . . .
C3 C 0.9647(4) 0.6606(4) 0.6323(4) 0.0475(16) Uani 1 1 d . . . . .
H3 H 1.0234 0.6827 0.6562 0.057 Uiso 1 1 calc R U . . .
C4 C 0.8871(4) 0.6822(4) 0.6505(3) 0.0436(15) Uani 1 1 d . . . . .
H4 H 0.8926 0.7188 0.6863 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8010(4) 0.6466(4) 0.6127(3) 0.0392(14) Uani 1 1 d . . . . .
C6 C 0.7173(4) 0.6631(4) 0.6308(3) 0.0371(13) Uani 1 1 d . . . . .
H6 H 0.7190 0.6972 0.6676 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5561(4) 0.6327(4) 0.6096(3) 0.0421(15) Uani 1 1 d . . . . .
H7A H 0.5580 0.6780 0.6400 0.051 Uiso 1 1 calc R U . . .
H7B H 0.5484 0.5843 0.6335 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4738(4) 0.6418(4) 0.5388(3) 0.0367(13) Uani 1 1 d . . . . .
H8 H 0.4709 0.6974 0.5230 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3816(4) 0.6208(4) 0.5504(3) 0.0380(13) Uani 1 1 d . . . . .
H9A H 0.3776 0.6506 0.5904 0.046 Uiso 1 1 calc R U . . .
H9B H 0.3289 0.6362 0.5091 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3770(4) 0.5131(4) 0.6236(3) 0.0427(15) Uani 1 1 d . . . . .
H10 H 0.3813 0.5507 0.6585 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3705(4) 0.4274(4) 0.6374(3) 0.0442(16) Uani 1 1 d . . . . .
C12 C 0.3738(6) 0.3995(6) 0.7020(4) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.3764 0.4353 0.7378 0.074 Uiso 1 1 calc R U . . .
C13 C 0.3733(7) 0.3190(6) 0.7137(4) 0.075(3) Uani 1 1 d . . . . .
H13 H 0.3772 0.2995 0.7578 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3672(6) 0.2684(6) 0.6604(4) 0.065(2) Uani 1 1 d . . . . .
H14 H 0.3677 0.2133 0.6669 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3601(5) 0.3010(5) 0.5951(4) 0.0470(16) Uani 1 1 d . . . . .
C20 C 0.2563(7) 0.5484(8) 0.3503(6) 0.100(3) Uani 1 1 d . U . . .
H20A H 0.2081 0.5116 0.3509 0.150 Uiso 1 1 calc R U . . .
H20B H 0.2330 0.6021 0.3474 0.150 Uiso 1 1 calc R U . . .
H20C H 0.2745 0.5376 0.3102 0.150 Uiso 1 1 calc R U . . .
N1 N 0.7896(3) 0.5942(3) 0.5598(3) 0.0397(12) Uani 1 1 d . . . . .
N2 N 0.6427(3) 0.6286(3) 0.5935(3) 0.0405(12) Uani 1 1 d . . . . .
N3 N 0.3765(3) 0.5350(3) 0.5631(3) 0.0374(11) Uani 1 1 d . . . . .
N4 N 0.3623(3) 0.3783(3) 0.5823(3) 0.0393(12) 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
F21 B2 1.381(11) . ?
F22 B2 1.442(12) . ?
F11 B1 1.351(10) . ?
F12 B1 1.393(8) . ?
F13 B1 1.372(9) . ?
F14 B1 1.380(9) . ?
B2 O20 1.470(12) . ?
B2 O1 1.510(11) . ?
O1 C8 1.423(7) . ?
O1 Co1 2.204(4) . ?
O20 C20 1.496(12) . ?
O20 Co1 2.073(5) 5_666 ?
Co1 N2 2.045(5) . ?
Co1 O20 2.073(5) 5_666 ?
Co1 N3 2.088(5) 5_666 ?
Co1 N4 2.211(5) 5_666 ?
Co1 N1 2.248(5) . ?
Cl1 C1 1.726(7) . ?
Cl2 C15 1.734(7) . ?
C1 N1 1.315(8) . ?
C1 C2 1.403(9) . ?
C2 C3 1.350(10) . ?
C3 C4 1.399(9) . ?
C4 C5 1.397(8) . ?
C5 N1 1.347(8) . ?
C5 C6 1.466(9) . ?
C6 N2 1.262(7) . ?
C7 N2 1.462(7) . ?
C7 C8 1.546(8) . ?
C8 C9 1.537(8) . ?
C9 N3 1.465(8) . ?
C10 N3 1.274(8) . ?
C10 C11 1.469(10) . ?
C11 N4 1.353(8) . ?
C11 C12 1.372(10) . ?
C12 C13 1.369(13) . ?
C13 C14 1.347(13) . ?
C14 C15 1.397(10) . ?
C15 N4 1.321(9) . ?
N3 Co1 2.088(5) 5_666 ?
N4 Co1 2.211(5) 5_666 ?

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
F11 B1 F13 107.6(6) . . ?
F11 B1 F14 109.7(6) . . ?
F13 B1 F14 109.6(6) . . ?
F11 B1 F12 113.3(7) . . ?
F13 B1 F12 108.2(6) . . ?
F14 B1 F12 108.4(6) . . ?
F21 B2 F22 106.7(8) . . ?
F21 B2 O20 107.2(8) . . ?
F22 B2 O20 113.7(8) . . ?
F21 B2 O1 108.4(7) . . ?
F22 B2 O1 111.2(8) . . ?
O20 B2 O1 109.4(7) . . ?
C8 O1 B2 112.3(5) . . ?
C8 O1 Co1 116.5(3) . . ?
B2 O1 Co1 127.8(5) . . ?
B2 O20 C20 110.9(7) . . ?
B2 O20 Co1 122.5(5) . 5_666 ?
C20 O20 Co1 125.4(6) . 5_666 ?
N2 Co1 O20 86.8(2) . 5_666 ?
N2 Co1 N3 170.0(2) . 5_666 ?
O20 Co1 N3 85.3(2) 5_666 5_666 ?
N2 Co1 O1 75.29(18) . . ?
O20 Co1 O1 105.26(19) 5_666 . ?
N3 Co1 O1 100.94(17) 5_666 . ?
N2 Co1 N4 112.0(2) . 5_666 ?
O20 Co1 N4 159.6(2) 5_666 5_666 ?
N3 Co1 N4 76.7(2) 5_666 5_666 ?
O1 Co1 N4 87.83(17) . 5_666 ?
N2 Co1 N1 74.8(2) . . ?
O20 Co1 N1 92.11(19) 5_666 . ?
N3 Co1 N1 111.56(19) 5_666 . ?
O1 Co1 N1 144.28(19) . . ?
N4 Co1 N1 85.64(18) 5_666 . ?
N1 C1 C2 123.6(6) . . ?
N1 C1 Cl1 116.9(5) . . ?
C2 C1 Cl1 119.5(5) . . ?
C3 C2 C1 118.8(6) . . ?
C2 C3 C4 119.5(6) . . ?
C5 C4 C3 117.5(6) . . ?
N1 C5 C4 123.3(6) . . ?
N1 C5 C6 115.8(5) . . ?
C4 C5 C6 120.9(6) . . ?
N2 C6 C5 116.3(6) . . ?
N2 C7 C8 107.5(5) . . ?
O1 C8 C9 112.9(5) . . ?
O1 C8 C7 107.8(5) . . ?
C9 C8 C7 108.9(5) . . ?
N3 C9 C8 110.9(5) . . ?
N3 C10 C11 118.9(6) . . ?
N4 C11 C12 122.6(7) . . ?
N4 C11 C10 115.5(6) . . ?
C12 C11 C10 121.9(7) . . ?
C13 C12 C11 120.0(8) . . ?
C14 C13 C12 118.8(8) . . ?
C13 C14 C15 118.1(8) . . ?
N4 C15 C14 124.6(7) . . ?
N4 C15 Cl2 116.9(5) . . ?
C14 C15 Cl2 118.5(6) . . ?
C1 N1 C5 117.3(5) . . ?
C1 N1 Co1 131.3(5) . . ?
C5 N1 Co1 111.4(4) . . ?
C6 N2 C7 122.5(5) . . ?
C6 N2 Co1 121.6(4) . . ?
C7 N2 Co1 115.7(4) . . ?
C10 N3 C9 117.9(6) . . ?
C10 N3 Co1 117.1(5) . 5_666 ?
C9 N3 Co1 124.9(4) . 5_666 ?
C15 N4 C11 115.8(6) . . ?
C15 N4 Co1 132.4(5) . 5_666 ?
C11 N4 Co1 111.8(5) . 5_666 ?

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
F21 B2 O1 C8 159.3(6) . . . . ?
F22 B2 O1 C8 42.3(9) . . . . ?
O20 B2 O1 C8 -84.2(8) . . . . ?
F21 B2 O1 Co1 1.2(11) . . . . ?
F22 B2 O1 Co1 -115.8(7) . . . . ?
O20 B2 O1 Co1 117.7(6) . . . . ?
F21 B2 O20 C20 -70.2(9) . . . . ?
F22 B2 O20 C20 47.5(10) . . . . ?
O1 B2 O20 C20 172.5(7) . . . . ?
F21 B2 O20 Co1 97.8(7) . . . 5_666 ?
F22 B2 O20 Co1 -144.5(6) . . . 5_666 ?
O1 B2 O20 Co1 -19.5(9) . . . 5_666 ?
N1 C1 C2 C3 1.3(11) . . . . ?
Cl1 C1 C2 C3 -177.3(5) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
C2 C3 C4 C5 0.2(10) . . . . ?
C3 C4 C5 N1 -1.0(10) . . . . ?
C3 C4 C5 C6 177.1(6) . . . . ?
N1 C5 C6 N2 -2.2(9) . . . . ?
C4 C5 C6 N2 179.7(6) . . . . ?
B2 O1 C8 C9 58.7(8) . . . . ?
Co1 O1 C8 C9 -140.5(4) . . . . ?
B2 O1 C8 C7 179.0(6) . . . . ?
Co1 O1 C8 C7 -20.2(6) . . . . ?
N2 C7 C8 O1 40.1(7) . . . . ?
N2 C7 C8 C9 162.9(5) . . . . ?
O1 C8 C9 N3 49.6(7) . . . . ?
C7 C8 C9 N3 -70.1(6) . . . . ?
N3 C10 C11 N4 -1.5(8) . . . . ?
N3 C10 C11 C12 177.7(6) . . . . ?
N4 C11 C12 C13 3.2(12) . . . . ?
C10 C11 C12 C13 -176.0(8) . . . . ?
C11 C12 C13 C14 -1.6(14) . . . . ?
C12 C13 C14 C15 -1.0(14) . . . . ?
C13 C14 C15 N4 2.5(12) . . . . ?
C13 C14 C15 Cl2 -179.3(7) . . . . ?
C2 C1 N1 C5 -2.0(10) . . . . ?
Cl1 C1 N1 C5 176.6(5) . . . . ?
C2 C1 N1 Co1 178.5(5) . . . . ?
Cl1 C1 N1 Co1 -2.8(8) . . . . ?
C4 C5 N1 C1 1.8(10) . . . . ?
C6 C5 N1 C1 -176.3(6) . . . . ?
C4 C5 N1 Co1 -178.6(5) . . . . ?
C6 C5 N1 Co1 3.3(7) . . . . ?
C5 C6 N2 C7 173.6(6) . . . . ?
C5 C6 N2 Co1 -0.4(8) . . . . ?
C8 C7 N2 C6 139.9(6) . . . . ?
C8 C7 N2 Co1 -45.8(7) . . . . ?
C11 C10 N3 C9 179.1(5) . . . . ?
C11 C10 N3 Co1 2.6(7) . . . 5_666 ?
C8 C9 N3 C10 114.5(6) . . . . ?
C8 C9 N3 Co1 -69.3(6) . . . 5_666 ?
C14 C15 N4 C11 -1.1(10) . . . . ?
Cl2 C15 N4 C11 -179.3(4) . . . . ?
C14 C15 N4 Co1 176.0(5) . . . 5_666 ?
Cl2 C15 N4 Co1 -2.2(8) . . . 5_666 ?
C12 C11 N4 C15 -1.8(9) . . . . ?
C10 C11 N4 C15 177.4(5) . . . . ?
C12 C11 N4 Co1 -179.5(6) . . . 5_666 ?
C10 C11 N4 Co1 -0.3(6) . . . 5_666 ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.101






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH solution by vapour diffusion of diethylether'
_exptl_crystal_preparation       
'sterically induced ligand rearrangement involving BF4 and MeOH'
