#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/16/7231624.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7231624
loop_
_publ_author_name
'Ghosh, Kousik'
'Harms, Klaus'
'Bauzá, Antonio'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 σ-Hole halogen bonding interactions in a mixed valence cobalt(iii/ii)
 complex and anti-electrostatic hydrogen bonding interaction in a
 cobalt(iii) complex: a theoretical insight
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7281
_journal_paper_doi               10.1039/C8CE01323C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C24 H32 Br2 Co N4 O2, C12 H16 Br Co N11 O'
_chemical_formula_sum            'C36 H48 Br3 Co2 N15 O3'
_chemical_formula_weight         1096.48
_chemical_name_common            S139
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-08-06 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                102.673(2)
_cell_angle_beta                 100.042(2)
_cell_angle_gamma                100.232(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1333(6)
_cell_length_b                   12.4014(6)
_cell_length_c                   16.1899(8)
_cell_measurement_reflns_used    9684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2394
_cell_measurement_theta_min      2.4161
_cell_volume                     2280.5(2)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        SADABS
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87642
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.319
_diffrn_reflns_theta_min         2.165
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' '
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0168P)²+2.4570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7273
_reflns_number_total             8311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01323c2.cif
_cod_data_source_block           S139_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231623--7231624.cif.
;
_cod_database_code               7231624
_shelx_shelxl_version_number     2017/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.485
_shelx_estimated_absorpt_t_max   0.806
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.15040(18) 0.40652(19) 0.25138(14) 0.0141(5) Uani 1 1 d . . .
Br1 Br 0.27574(2) 0.88825(2) -0.22234(2) 0.02221(6) Uani 1 1 d . . .
O1 O 0.38238(13) 0.58149(13) 0.00707(10) 0.0163(3) Uani 1 1 d . . .
N1 N 0.60217(16) 0.63132(15) -0.01094(11) 0.0144(4) Uani 1 1 d . . .
Co1 Co 0.500000 0.500000 0.000000 0.01228(9) Uani 1 2 d S . P
C2 C 0.13312(19) 0.3588(2) 0.16090(15) 0.0208(5) Uani 1 1 d . . .
H2 H 0.157281 0.405725 0.125317 0.025 Uiso 1 1 calc R U .
N2 N 0.55137(17) 0.55643(18) 0.12647(12) 0.0163(4) Uani 1 1 d . . .
Co2 Co 0.500000 1.000000 0.500000 0.01069(9) Uani 1 2 d S . P
C3 C 0.08218(19) 0.2459(2) 0.12323(15) 0.0204(5) Uani 1 1 d . . .
H3 H 0.072599 0.215945 0.062513 0.024 Uiso 1 1 calc R U .
O3 O 0.51068(12) 0.88171(12) 0.55783(9) 0.0130(3) Uani 1 1 d . . .
Co3 Co 0.28619(2) 0.56759(2) 0.40124(2) 0.01080(7) Uani 1 1 d . . .
C4 C 0.04481(18) 0.17595(19) 0.17368(15) 0.0173(5) Uani 1 1 d . . .
C5 C 0.05606(18) 0.21907(19) 0.26148(14) 0.0153(5) Uani 1 1 d . . .
H5 H 0.027631 0.171621 0.295401 0.018 Uiso 1 1 calc R U .
O5 O 0.19956(13) 0.51437(13) 0.28476(10) 0.0159(3) Uani 1 1 d . . .
N5 N 0.43655(15) 1.07564(14) 0.59132(12) 0.0126(4) Uani 1 1 d . . .
Br5 Br -0.02389(2) 0.01997(2) 0.12242(2) 0.02737(7) Uani 1 1 d . . .
C6 C 0.10964(18) 0.33324(18) 0.30052(14) 0.0133(5) Uani 1 1 d . . .
N6 N 0.34374(16) 0.91577(16) 0.43934(14) 0.0146(4) Uani 1 1 d . . .
C7 C 0.11221(18) 0.37674(18) 0.39136(14) 0.0125(4) Uani 1 1 d . . .
H7 H 0.063799 0.331523 0.417020 0.015 Uiso 1 1 calc R U .
C9 C 0.15412(18) 0.50731(18) 0.52812(13) 0.0127(4) Uani 1 1 d . . .
H9A H 0.096527 0.446140 0.537084 0.015 Uiso 1 1 calc R U .
H9B H 0.121295 0.575405 0.532393 0.015 Uiso 1 1 calc R U .
N9 N 0.17479(14) 0.47185(15) 0.44045(11) 0.0108(4) Uani 1 1 d . . .
C10 C 0.26196(18) 0.53418(18) 0.60017(14) 0.0129(5) Uani 1 1 d . . .
N10 N 0.38924(16) 0.62782(17) 0.51754(12) 0.0123(4) Uani 1 1 d . . .
C11 C 0.34446(18) 0.64087(18) 0.59749(14) 0.0132(5) Uani 1 1 d . . .
H11A H 0.304328 0.704093 0.602310 0.016 Uiso 1 1 calc R U .
H11B H 0.409872 0.661344 0.648305 0.016 Uiso 1 1 calc R U .
N11 N 0.20925(16) 0.69244(15) 0.43024(13) 0.0170(4) Uani 1 1 d . . .
H12A H 0.441(2) 0.588(2) 0.5206(15) 0.014(6) Uiso 1 1 d . . .
H12B H 0.426(2) 0.692(2) 0.5145(17) 0.025(7) Uiso 1 1 d . . .
C13 C 0.2229(2) 0.5594(2) 0.68606(14) 0.0180(5) Uani 1 1 d . . .
H13A H 0.289997 0.580324 0.734638 0.027 Uiso 1 1 calc R U .
H13B H 0.170159 0.491855 0.689738 0.027 Uiso 1 1 calc R U .
H13C H 0.183662 0.622268 0.688738 0.027 Uiso 1 1 calc R U .
N13 N 0.01239(18) 0.68363(19) 0.38377(18) 0.0390(6) Uani 1 1 d . . .
N12 N 0.10868(17) 0.68444(15) 0.40408(13) 0.0186(4) Uani 1 1 d . . .
C14 C 0.31702(19) 0.43139(18) 0.59244(14) 0.0158(5) Uani 1 1 d . . .
H14A H 0.383841 0.447449 0.640670 0.024 Uiso 1 1 calc R U .
H14B H 0.341481 0.415891 0.537263 0.024 Uiso 1 1 calc R U .
H14C H 0.260939 0.365109 0.594438 0.024 Uiso 1 1 calc R U .
N14 N 0.40184(16) 0.67107(16) 0.36736(12) 0.0172(4) Uani 1 1 d . . .
C101 C 0.3632(2) 0.65117(18) -0.04175(14) 0.0154(5) Uani 1 1 d . . .
C102 C 0.2516(2) 0.6691(2) -0.06278(15) 0.0201(5) Uani 1 1 d . . .
H102 H 0.192338 0.631459 -0.040856 0.024 Uiso 1 1 calc R U .
C103 C 0.2263(2) 0.73993(19) -0.11441(15) 0.0193(5) Uani 1 1 d . . .
H103 H 0.150124 0.750235 -0.128298 0.023 Uiso 1 1 calc R U .
C104 C 0.3125(2) 0.79649(19) -0.14628(14) 0.0170(5) Uani 1 1 d . . .
C105 C 0.4231(2) 0.78331(18) -0.12636(14) 0.0160(5) Uani 1 1 d . . .
H105 H 0.481565 0.823519 -0.147479 0.019 Uiso 1 1 calc R U .
C106 C 0.44962(19) 0.70992(18) -0.07446(14) 0.0145(5) Uani 1 1 d . . .
C107 C 0.56813(19) 0.70574(19) -0.04708(14) 0.0155(5) Uani 1 1 d . . .
H107 H 0.625204 0.762124 -0.056437 0.019 Uiso 1 1 calc R U .
C109 C 0.72356(19) 0.6541(2) 0.03241(14) 0.0176(5) Uani 1 1 d . . .
H10A H 0.768737 0.713595 0.012056 0.021 Uiso 1 1 calc R U .
H10B H 0.753003 0.584407 0.017577 0.021 Uiso 1 1 calc R U .
C110 C 0.7376(2) 0.6933(2) 0.13134(15) 0.0205(5) Uani 1 1 d . . .
C111 C 0.6758(2) 0.5999(2) 0.16627(15) 0.0196(5) Uani 1 1 d . . .
H11C H 0.714188 0.535565 0.157291 0.024 Uiso 1 1 calc R U .
H11D H 0.685098 0.629637 0.229640 0.024 Uiso 1 1 calc R U .
H112 H 0.516(2) 0.609(2) 0.1420(16) 0.020(7) Uiso 1 1 d . . .
H122 H 0.528(2) 0.504(2) 0.1504(16) 0.018(7) Uiso 1 1 d . . .
C113 C 0.6948(2) 0.8025(2) 0.15558(16) 0.0263(6) Uani 1 1 d . . .
H11G H 0.714103 0.832377 0.218848 0.039 Uiso 1 1 calc R U .
H11H H 0.611303 0.786182 0.134396 0.039 Uiso 1 1 calc R U .
H11I H 0.731583 0.858826 0.128994 0.039 Uiso 1 1 calc R U .
C114 C 0.8661(2) 0.7154(2) 0.17281(18) 0.0325(6) Uani 1 1 d . . .
H11J H 0.877618 0.738127 0.236171 0.049 Uiso 1 1 calc R U .
H11K H 0.908802 0.776120 0.153203 0.049 Uiso 1 1 calc R U .
H11L H 0.893714 0.646045 0.155518 0.049 Uiso 1 1 calc R U .
C201 C 0.55560(17) 0.90764(18) 0.64233(14) 0.0123(4) Uani 1 1 d . . .
C202 C 0.61949(18) 0.83685(18) 0.67680(14) 0.0138(5) Uani 1 1 d . . .
H202 H 0.627765 0.769689 0.639229 0.017 Uiso 1 1 calc R U .
C203 C 0.67015(18) 0.86324(18) 0.76395(15) 0.0157(5) Uani 1 1 d . . .
H203 H 0.713657 0.815033 0.785914 0.019 Uiso 1 1 calc R U .
C204 C 0.65733(19) 0.96113(19) 0.81988(14) 0.0163(5) Uani 1 1 d . . .
C205 C 0.59217(18) 1.02992(18) 0.78963(15) 0.0157(5) Uani 1 1 d . . .
H205 H 0.581437 1.094605 0.828619 0.019 Uiso 1 1 calc R U .
C206 C 0.54149(18) 1.00434(18) 0.70094(14) 0.0128(5) Uani 1 1 d . . .
C207 C 0.46532(18) 1.07197(18) 0.67057(14) 0.0142(5) Uani 1 1 d . . .
H207 H 0.434481 1.116795 0.712295 0.017 Uiso 1 1 calc R U .
C209 C 0.34273(18) 1.13119(18) 0.56794(15) 0.0159(5) Uani 1 1 d . . .
H20A H 0.364712 1.181380 0.530840 0.019 Uiso 1 1 calc R U .
H20B H 0.328918 1.178550 0.621213 0.019 Uiso 1 1 calc R U .
C210 C 0.23193(18) 1.04202(19) 0.51893(15) 0.0164(5) Uani 1 1 d . . .
C211 C 0.24667(18) 0.97336(19) 0.43211(15) 0.0170(5) Uani 1 1 d . . .
H21A H 0.174811 0.915433 0.403769 0.020 Uiso 1 1 calc R U .
H21B H 0.258164 1.024862 0.393968 0.020 Uiso 1 1 calc R U .
H212 H 0.326(2) 0.862(2) 0.4603(15) 0.010(6) Uiso 1 1 d . . .
H222 H 0.345(2) 0.879(2) 0.3848(18) 0.024(7) Uiso 1 1 d . . .
C213 C 0.1389(2) 1.1065(2) 0.49711(17) 0.0234(5) Uani 1 1 d . . .
H21E H 0.068734 1.052615 0.461653 0.035 Uiso 1 1 calc R U .
H21F H 0.165691 1.160277 0.464753 0.035 Uiso 1 1 calc R U .
H21G H 0.122812 1.147884 0.550958 0.035 Uiso 1 1 calc R U .
C214 C 0.19501(19) 0.9625(2) 0.57428(16) 0.0198(5) Uani 1 1 d . . .
H21H H 0.123867 0.907473 0.542007 0.030 Uiso 1 1 calc R U .
H21I H 0.182044 1.006883 0.628298 0.030 Uiso 1 1 calc R U .
H21J H 0.255519 0.922126 0.587948 0.030 Uiso 1 1 calc R U .
N19 N 0.43072(16) 0.41576(16) 0.24626(12) 0.0173(4) Uani 1 1 d . . .
N18 N 0.40213(15) 0.43323(14) 0.31143(12) 0.0132(4) Uani 1 1 d . . .
Br3 Br 0.73020(2) 0.99897(2) 0.93956(2) 0.02351(6) Uani 1 1 d . . .
N17 N 0.37319(15) 0.44754(15) 0.38057(12) 0.0135(4) Uani 1 1 d . . .
N16 N 0.41250(19) 0.69111(17) 0.22726(13) 0.0251(5) Uani 1 1 d . . .
N15 N 0.40380(16) 0.67714(15) 0.29482(13) 0.0156(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
O5 C1 C6 123.66(19) . .
O5 C1 C2 119.8(2) . .
C6 C1 C2 116.5(2) . .
C101 O1 Co1 122.43(13) . .
C107 N1 C109 118.01(19) . .
C107 N1 Co1 123.59(16) . .
C109 N1 Co1 118.06(14) . .
O1 Co1 O1 180.0 . 2_665
O1 Co1 N1 89.63(7) . 2_665
O1 Co1 N1 90.37(7) 2_665 2_665
O1 Co1 N1 90.37(7) . .
O1 Co1 N1 89.63(7) 2_665 .
N1 Co1 N1 180.0 2_665 .
O1 Co1 N2 92.21(8) . 2_665
O1 Co1 N2 87.79(8) 2_665 2_665
N1 Co1 N2 88.67(8) 2_665 2_665
N1 Co1 N2 91.33(8) . 2_665
O1 Co1 N2 87.79(8) . .
O1 Co1 N2 92.21(8) 2_665 .
N1 Co1 N2 91.33(8) 2_665 .
N1 Co1 N2 88.67(8) . .
N2 Co1 N2 180.0 2_665 .
C3 C2 C1 121.7(2) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C111 N2 Co1 119.66(14) . .
C111 N2 H112 108.8(17) . .
Co1 N2 H112 106.5(17) . .
C111 N2 H122 106.3(17) . .
Co1 N2 H122 109.5(16) . .
H112 N2 H122 105(2) . .
O3 Co2 O3 180.0 . 2_676
O3 Co2 N5 89.04(7) . .
O3 Co2 N5 90.96(7) 2_676 .
O3 Co2 N5 90.96(7) . 2_676
O3 Co2 N5 89.04(7) 2_676 2_676
N5 Co2 N5 180.00(8) . 2_676
O3 Co2 N6 91.94(8) . 2_676
O3 Co2 N6 88.06(8) 2_676 2_676
N5 Co2 N6 91.50(8) . 2_676
N5 Co2 N6 88.50(8) 2_676 2_676
O3 Co2 N6 88.06(8) . .
O3 Co2 N6 91.94(8) 2_676 .
N5 Co2 N6 88.50(8) . .
N5 Co2 N6 91.50(8) 2_676 .
N6 Co2 N6 180.0 2_676 .
C2 C3 C4 120.2(2) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C201 O3 Co2 119.97(13) . .
O5 Co3 N9 91.57(7) . .
O5 Co3 N11 93.98(7) . .
N9 Co3 N11 89.74(8) . .
O5 Co3 N14 91.09(7) . .
N9 Co3 N14 176.94(8) . .
N11 Co3 N14 88.57(8) . .
O5 Co3 N10 174.38(7) . .
N9 Co3 N10 93.73(8) . .
N11 Co3 N10 87.92(8) . .
N14 Co3 N10 83.66(8) . .
O5 Co3 N17 90.44(7) . .
N9 Co3 N17 91.24(7) . .
N11 Co3 N17 175.45(8) . .
N14 Co3 N17 90.25(8) . .
N10 Co3 N17 87.58(8) . .
C5 C4 C3 120.4(2) . .
C5 C4 Br5 119.15(18) . .
C3 C4 Br5 120.47(17) . .
C4 C5 C6 119.7(2) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C1 O5 Co3 120.93(13) . .
C207 N5 C209 118.07(18) . .
C207 N5 Co2 123.28(15) . .
C209 N5 Co2 118.39(14) . .
C5 C6 C1 121.4(2) . .
C5 C6 C7 117.7(2) . .
C1 C6 C7 120.58(19) . .
C211 N6 Co2 121.30(14) . .
C211 N6 H212 108.1(16) . .
Co2 N6 H212 108.6(16) . .
C211 N6 H222 106.9(16) . .
Co2 N6 H222 109.1(16) . .
H212 N6 H222 101(2) . .
N9 C7 C6 125.3(2) . .
N9 C7 H7 117.3 . .
C6 C7 H7 117.3 . .
N9 C9 C10 113.60(17) . .
N9 C9 H9A 108.8 . .
C10 C9 H9A 108.8 . .
N9 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C7 N9 C9 116.76(18) . .
C7 N9 Co3 122.54(15) . .
C9 N9 Co3 120.65(13) . .
C11 C10 C9 110.24(18) . .
C11 C10 C13 107.73(17) . .
C9 C10 C13 106.38(17) . .
C11 C10 C14 112.44(18) . .
C9 C10 C14 109.71(17) . .
C13 C10 C14 110.15(18) . .
C11 N10 Co3 121.70(14) . .
C11 N10 H12A 109.2(15) . .
Co3 N10 H12A 107.5(15) . .
C11 N10 H12B 110.5(17) . .
Co3 N10 H12B 102.5(17) . .
H12A N10 H12B 104(2) . .
N10 C11 C10 113.31(17) . .
N10 C11 H11A 108.9 . .
C10 C11 H11A 108.9 . .
N10 C11 H11B 108.9 . .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N12 N11 Co3 123.36(15) . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N13 N12 N11 175.0(3) . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N15 N14 Co3 125.93(16) . .
O1 C101 C102 118.9(2) . .
O1 C101 C106 123.3(2) . .
C102 C101 C106 117.7(2) . .
C103 C102 C101 121.4(2) . .
C103 C102 H102 119.3 . .
C101 C102 H102 119.3 . .
C102 C103 C104 119.9(2) . .
C102 C103 H103 120.1 . .
C104 C103 H103 120.1 . .
C105 C104 C103 120.9(2) . .
C105 C104 Br1 119.33(17) . .
C103 C104 Br1 119.75(17) . .
C104 C105 C106 119.7(2) . .
C104 C105 H105 120.1 . .
C106 C105 H105 120.1 . .
C105 C106 C101 120.3(2) . .
C105 C106 C107 118.8(2) . .
C101 C106 C107 120.4(2) . .
N1 C107 C106 124.8(2) . .
N1 C107 H107 117.6 . .
C106 C107 H107 117.6 . .
N1 C109 C110 110.00(18) . .
N1 C109 H10A 109.7 . .
C110 C109 H10A 109.7 . .
N1 C109 H10B 109.7 . .
C110 C109 H10B 109.7 . .
H10A C109 H10B 108.2 . .
C113 C110 C111 111.2(2) . .
C113 C110 C114 109.7(2) . .
C111 C110 C114 106.76(19) . .
C113 C110 C109 110.33(19) . .
C111 C110 C109 111.22(19) . .
C114 C110 C109 107.5(2) . .
N2 C111 C110 115.46(19) . .
N2 C111 H11C 108.4 . .
C110 C111 H11C 108.4 . .
N2 C111 H11D 108.4 . .
C110 C111 H11D 108.4 . .
H11C C111 H11D 107.5 . .
C110 C113 H11G 109.5 . .
C110 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
C110 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C110 C114 H11J 109.5 . .
C110 C114 H11K 109.5 . .
H11J C114 H11K 109.5 . .
C110 C114 H11L 109.5 . .
H11J C114 H11L 109.5 . .
H11K C114 H11L 109.5 . .
O3 C201 C202 119.86(19) . .
O3 C201 C206 122.54(19) . .
C202 C201 C206 117.6(2) . .
C203 C202 C201 121.3(2) . .
C203 C202 H202 119.4 . .
C201 C202 H202 119.4 . .
C202 C203 C204 119.8(2) . .
C202 C203 H203 120.1 . .
C204 C203 H203 120.1 . .
C205 C204 C203 120.8(2) . .
C205 C204 Br3 119.55(17) . .
C203 C204 Br3 119.63(17) . .
C204 C205 C206 119.7(2) . .
C204 C205 H205 120.2 . .
C206 C205 H205 120.2 . .
C205 C206 C201 120.8(2) . .
C205 C206 C207 119.32(19) . .
C201 C206 C207 119.7(2) . .
N5 C207 C206 124.6(2) . .
N5 C207 H207 117.7 . .
C206 C207 H207 117.7 . .
N5 C209 C210 110.48(17) . .
N5 C209 H20A 109.6 . .
C210 C209 H20A 109.6 . .
N5 C209 H20B 109.6 . .
C210 C209 H20B 109.6 . .
H20A C209 H20B 108.1 . .
C213 C210 C214 110.45(18) . .
C213 C210 C211 106.52(19) . .
C214 C210 C211 110.19(18) . .
C213 C210 C209 107.18(18) . .
C214 C210 C209 111.16(19) . .
C211 C210 C209 111.20(18) . .
N6 C211 C210 114.48(19) . .
N6 C211 H21A 108.6 . .
C210 C211 H21A 108.6 . .
N6 C211 H21B 108.6 . .
C210 C211 H21B 108.6 . .
H21A C211 H21B 107.6 . .
C210 C213 H21E 109.5 . .
C210 C213 H21F 109.5 . .
H21E C213 H21F 109.5 . .
C210 C213 H21G 109.5 . .
H21E C213 H21G 109.5 . .
H21F C213 H21G 109.5 . .
C210 C214 H21H 109.5 . .
C210 C214 H21I 109.5 . .
H21H C214 H21I 109.5 . .
C210 C214 H21J 109.5 . .
H21H C214 H21J 109.5 . .
H21I C214 H21J 109.5 . .
N19 N18 N17 177.3(2) . .
N18 N17 Co3 114.15(14) . .
N16 N15 N14 174.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O5 1.313(3) .
C1 C6 1.413(3) .
C1 C2 1.417(3) .
Br1 C104 1.901(2) .
O1 C101 1.316(3) .
O1 Co1 1.8946(15) .
N1 C107 1.286(3) .
N1 C109 1.465(3) .
N1 Co1 1.9252(18) .
Co1 N2 1.9600(19) 2_665
Co1 N2 1.9600(19) .
C2 C3 1.378(3) .
C2 H2 0.9500 .
N2 C111 1.485(3) .
N2 H112 0.86(3) .
N2 H122 0.86(3) .
Co2 O3 1.9165(14) .
Co2 O3 1.9165(14) 2_676
Co2 N5 1.9244(18) .
Co2 N5 1.9244(18) 2_676
Co2 N6 1.9614(19) 2_676
Co2 N6 1.9614(19) .
C3 C4 1.388(3) .
C3 H3 0.9500 .
O3 C201 1.325(3) .
Co3 O5 1.9008(15) .
Co3 N9 1.9234(18) .
Co3 N11 1.9588(18) .
Co3 N14 1.9632(19) .
Co3 N10 1.9739(19) .
Co3 N17 1.9763(18) .
C4 C5 1.378(3) .
C4 Br5 1.899(2) .
C5 C6 1.401(3) .
C5 H5 0.9500 .
N5 C207 1.283(3) .
N5 C209 1.469(3) .
C6 C7 1.444(3) .
N6 C211 1.483(3) .
N6 H212 0.82(3) .
N6 H222 0.90(3) .
C7 N9 1.288(3) .
C7 H7 0.9500 .
C9 N9 1.470(3) .
C9 C10 1.525(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.525(3) .
C10 C13 1.532(3) .
C10 C14 1.532(3) .
N10 C11 1.477(3) .
N10 H12A 0.87(3) .
N10 H12B 0.86(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
N11 N12 1.199(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
N13 N12 1.155(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
N14 N15 1.197(3) .
C101 C102 1.407(3) .
C101 C106 1.415(3) .
C102 C103 1.376(3) .
C102 H102 0.9500 .
C103 C104 1.393(3) .
C103 H103 0.9500 .
C104 C105 1.372(3) .
C105 C106 1.408(3) .
C105 H105 0.9500 .
C106 C107 1.443(3) .
C107 H107 0.9500 .
C109 C110 1.538(3) .
C109 H10A 0.9900 .
C109 H10B 0.9900 .
C110 C113 1.532(3) .
C110 C111 1.533(3) .
C110 C114 1.535(3) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C113 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C114 H11J 0.9800 .
C114 H11K 0.9800 .
C114 H11L 0.9800 .
C201 C202 1.410(3) .
C201 C206 1.414(3) .
C202 C203 1.378(3) .
C202 H202 0.9500 .
C203 C204 1.397(3) .
C203 H203 0.9500 .
C204 C205 1.371(3) .
C204 Br3 1.901(2) .
C205 C206 1.401(3) .
C205 H205 0.9500 .
C206 C207 1.448(3) .
C207 H207 0.9500 .
C209 C210 1.541(3) .
C209 H20A 0.9900 .
C209 H20B 0.9900 .
C210 C213 1.531(3) .
C210 C214 1.532(3) .
C210 C211 1.533(3) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C213 H21E 0.9800 .
C213 H21F 0.9800 .
C213 H21G 0.9800 .
C214 H21H 0.9800 .
C214 H21I 0.9800 .
C214 H21J 0.9800 .
N19 N18 1.155(3) .
N18 N17 1.216(3) .
N16 N15 1.164(3) .
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_4
C101 O1 Co1 N1 -139.41(17) 2_665
C101 O1 Co1 N1 40.59(17) .
C101 O1 Co1 N2 -50.76(17) 2_665
C101 O1 Co1 N2 129.25(17) .
O5 C1 C2 C3 179.8(2) .
C6 C1 C2 C3 -1.8(3) .
C1 C2 C3 C4 0.8(4) .
C2 C3 C4 C5 1.4(3) .
C2 C3 C4 Br5 -179.28(17) .
C3 C4 C5 C6 -2.5(3) .
Br5 C4 C5 C6 178.13(16) .
C6 C1 O5 Co3 30.6(3) .
C2 C1 O5 Co3 -151.12(17) .
C4 C5 C6 C1 1.5(3) .
C4 C5 C6 C7 175.7(2) .
O5 C1 C6 C5 178.95(19) .
C2 C1 C6 C5 0.6(3) .
O5 C1 C6 C7 4.9(3) .
C2 C1 C6 C7 -173.4(2) .
C5 C6 C7 N9 166.7(2) .
C1 C6 C7 N9 -19.0(3) .
C6 C7 N9 C9 172.5(2) .
C6 C7 N9 Co3 -5.1(3) .
C10 C9 N9 C7 126.0(2) .
C10 C9 N9 Co3 -56.4(2) .
N9 C9 C10 C11 68.1(2) .
N9 C9 C10 C13 -175.34(17) .
N9 C9 C10 C14 -56.2(2) .
Co3 N10 C11 C10 50.4(2) .
C9 C10 C11 N10 -64.5(2) .
C13 C10 C11 N10 179.79(18) .
C14 C10 C11 N10 58.2(2) .
Co1 O1 C101 C102 152.01(16) .
Co1 O1 C101 C106 -28.1(3) .
O1 C101 C102 C103 -179.2(2) .
C106 C101 C102 C103 0.9(3) .
C101 C102 C103 C104 -0.6(3) .
C102 C103 C104 C105 -0.5(3) .
C102 C103 C104 Br1 176.83(17) .
C103 C104 C105 C106 1.3(3) .
Br1 C104 C105 C106 -176.05(16) .
C104 C105 C106 C101 -1.0(3) .
C104 C105 C106 C107 -173.9(2) .
O1 C101 C106 C105 -179.98(19) .
C102 C101 C106 C105 -0.1(3) .
O1 C101 C106 C107 -7.2(3) .
C102 C101 C106 C107 172.7(2) .
C109 N1 C107 C106 -165.0(2) .
Co1 N1 C107 C106 8.2(3) .
C105 C106 C107 N1 -169.2(2) .
C101 C106 C107 N1 17.9(3) .
C107 N1 C109 C110 102.8(2) .
Co1 N1 C109 C110 -70.8(2) .
N1 C109 C110 C113 -60.5(2) .
N1 C109 C110 C111 63.4(2) .
N1 C109 C110 C114 179.88(19) .
Co1 N2 C111 C110 54.2(3) .
C113 C110 C111 N2 66.9(3) .
C114 C110 C111 N2 -173.4(2) .
C109 C110 C111 N2 -56.5(3) .
Co2 O3 C201 C202 -145.90(16) .
Co2 O3 C201 C206 34.7(3) .
O3 C201 C202 C203 178.05(19) .
C206 C201 C202 C203 -2.5(3) .
C201 C202 C203 C204 0.8(3) .
C202 C203 C204 C205 1.8(3) .
C202 C203 C204 Br3 -178.60(16) .
C203 C204 C205 C206 -2.6(3) .
Br3 C204 C205 C206 177.87(16) .
C204 C205 C206 C201 0.7(3) .
C204 C205 C206 C207 175.0(2) .
O3 C201 C206 C205 -178.82(19) .
C202 C201 C206 C205 1.7(3) .
O3 C201 C206 C207 6.9(3) .
C202 C201 C206 C207 -172.55(19) .
C209 N5 C207 C206 168.94(19) .
Co2 N5 C207 C206 -5.0(3) .
C205 C206 C207 N5 162.2(2) .
C201 C206 C207 N5 -23.4(3) .
C207 N5 C209 C210 -104.2(2) .
Co2 N5 C209 C210 70.1(2) .
N5 C209 C210 C213 179.96(19) .
N5 C209 C210 C214 59.2(2) .
N5 C209 C210 C211 -64.0(2) .
Co2 N6 C211 C210 -53.7(2) .
C213 C210 C211 N6 172.83(18) .
C214 C210 C211 N6 -67.3(2) .
C209 C210 C211 N6 56.4(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354538
