#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:19:48 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348248.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_4348248
loop_
_publ_author_name
'Saha, Manideepa'
'Nasani, Rajendar'
'Das, Mriganka'
'Mobin, Shaikh M.'
'Pathak, Biswarup'
'Mukhopadhyay, Suman'
_publ_section_title
;
 The effect of remote substitution on the formation of preferential
 isomers of cobalt(iii)-tetrazolate complexes by microwave assisted
 cycloaddition
;
_journal_issue                   8
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              599
_journal_paper_doi               10.1039/C4QI00089G
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C21 H31 Br2 Co N14 O4'
_chemical_formula_weight         762.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.442(14)
_cell_angle_beta                 100.647(9)
_cell_angle_gamma                95.584(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5104(7)
_cell_length_b                   12.417(2)
_cell_length_c                   16.104(2)
_cell_measurement_reflns_used    2663
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2901
_cell_measurement_theta_min      3.0439
_cell_volume                     1553.8(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10996
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    3.176
_exptl_absorpt_correction_T_max  0.4594
_exptl_absorpt_correction_T_min  0.3782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1042P)²+3.4398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                3659
_reflns_number_total             5454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00089g2.cif
_cod_data_source_block           sm052
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1553.7(4)
_cod_database_code               4348248
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.0000 0.0000 0.0000 0.0447(3) Uani 1 2 d S
Co2 Co 0.5000 0.5000 0.0000 0.0422(3) Uani 1 2 d S
Br1 Br -0.02113(19) 0.71853(12) 0.49560(8) 0.1314(5) Uani 1 1 d .
Br2 Br 0.50307(19) 0.26668(18) 0.52377(10) 0.1553(7) Uani 1 1 d .
N1 N 0.1182(7) 0.3443(5) 0.0961(4) 0.0579(14) Uani 1 1 d .
N2 N 0.1108(7) 0.2385(5) 0.0356(4) 0.0578(14) Uani 1 1 d .
N3 N 0.0364(6) 0.1639(5) 0.0625(4) 0.0489(12) Uani 1 1 d .
N4 N -0.0067(6) 0.2163(5) 0.1406(4) 0.0535(13) Uani 1 1 d .
N5 N 0.2273(6) 0.0051(5) -0.0053(4) 0.0519(13) Uani 1 1 d .
H5A H 0.2351 -0.0447 -0.0591 0.062 Uiso 1 1 calc R
H5B H 0.2706 0.0769 0.0001 0.062 Uiso 1 1 calc R
N6 N 0.0677(6) -0.0207(5) 0.1152(4) 0.0531(13) Uani 1 1 d .
H6A H 0.0151 0.0200 0.1555 0.064 Uiso 1 1 calc R
H6B H 0.0445 -0.0961 0.1078 0.064 Uiso 1 1 calc R
N7 N 0.3988(6) 0.3753(4) -0.1138(3) 0.0486(12) Uani 1 1 d .
H7A H 0.4128 0.3974 -0.1602 0.058 Uiso 1 1 calc R
H7B H 0.4460 0.3126 -0.1176 0.058 Uiso 1 1 calc R
N8 N 0.2803(6) 0.5109(4) 0.0176(4) 0.0499(13) Uani 1 1 d .
H8A H 0.2597 0.4759 0.0562 0.060 Uiso 1 1 calc R
H8B H 0.2694 0.5857 0.0409 0.060 Uiso 1 1 calc R
N9 N 0.5170(6) 0.3915(4) 0.0608(3) 0.0473(12) Uani 1 1 d .
N10 N 0.5256(7) 0.2814(5) 0.0234(4) 0.0631(15) Uani 1 1 d .
N11 N 0.5311(8) 0.2339(5) 0.0873(4) 0.0642(16) Uani 1 1 d .
N12 N 0.5138(6) 0.4193(5) 0.1474(4) 0.0502(13) Uani 1 1 d .
C1 C 0.0478(7) 0.3268(6) 0.1591(4) 0.0501(15) Uani 1 1 d .
C2 C 0.0305(8) 0.4205(6) 0.2396(5) 0.0556(16) Uani 1 1 d .
C3 C -0.0533(10) 0.3988(8) 0.2991(6) 0.078(2) Uani 1 1 d .
H3 H -0.0988 0.3227 0.2880 0.094 Uiso 1 1 calc R
C4 C -0.0725(11) 0.4846(9) 0.3740(6) 0.087(3) Uani 1 1 d .
H4 H -0.1316 0.4677 0.4126 0.104 Uiso 1 1 calc R
C5 C -0.0013(11) 0.5979(8) 0.3909(6) 0.081(2) Uani 1 1 d .
C6 C 0.0837(12) 0.6231(8) 0.3345(6) 0.084(2) Uani 1 1 d .
H6 H 0.1303 0.6992 0.3467 0.101 Uiso 1 1 calc R
C7 C 0.1010(10) 0.5347(7) 0.2584(5) 0.069(2) Uani 1 1 d .
H7 H 0.1598 0.5518 0.2198 0.082 Uiso 1 1 calc R
C8 C 0.3183(8) -0.0263(7) 0.0686(5) 0.0613(18) Uani 1 1 d .
H8A H 0.4323 0.0075 0.0839 0.074 Uiso 1 1 calc R
H8B H 0.3091 -0.1098 0.0505 0.074 Uiso 1 1 calc R
C9 C 0.2442(8) 0.0208(6) 0.1478(5) 0.0589(17) Uani 1 1 d .
H9A H 0.2879 -0.0066 0.1957 0.071 Uiso 1 1 calc R
H9B H 0.2672 0.1048 0.1713 0.071 Uiso 1 1 calc R
C10 C 0.5238(8) 0.3202(6) 0.1617(5) 0.0522(16) Uani 1 1 d .
C11 C 0.5191(8) 0.3070(7) 0.2483(5) 0.0583(18) Uani 1 1 d .
C12 C 0.4468(10) 0.3819(9) 0.3088(6) 0.078(2) Uani 1 1 d .
H12 H 0.4020 0.4407 0.2945 0.094 Uiso 1 1 calc R
C13 C 0.4412(11) 0.3690(11) 0.3916(6) 0.099(3) Uani 1 1 d .
H13 H 0.3933 0.4187 0.4329 0.119 Uiso 1 1 calc R
C14 C 0.5090(12) 0.2800(11) 0.4101(7) 0.094(3) Uani 1 1 d .
C15 C 0.5808(12) 0.2079(9) 0.3518(6) 0.085(3) Uani 1 1 d .
H15 H 0.6278 0.1503 0.3667 0.103 Uiso 1 1 calc R
C16 C 0.5843(9) 0.2197(7) 0.2707(5) 0.070(2) Uani 1 1 d .
H16 H 0.6313 0.1683 0.2300 0.083 Uiso 1 1 calc R
C17 C 0.2242(8) 0.3456(6) -0.1200(5) 0.0614(18) Uani 1 1 d .
H17A H 0.2061 0.2884 -0.0924 0.074 Uiso 1 1 calc R
H17B H 0.1656 0.3132 -0.1830 0.074 Uiso 1 1 calc R
C18 C 0.1656(8) 0.4526(7) -0.0723(5) 0.0631(19) Uani 1 1 d .
H18A H 0.0571 0.4335 -0.0648 0.076 Uiso 1 1 calc R
H18B H 0.1622 0.5033 -0.1070 0.076 Uiso 1 1 calc R
C111 C 0.9643(15) 0.9757(13) 0.3427(8) 0.136(5) Uani 1 1 d .
H11A H 1.0164 0.9158 0.3097 0.204 Uiso 1 1 calc R
H11B H 0.9978 0.9899 0.4063 0.204 Uiso 1 1 calc R
H11C H 0.9942 1.0454 0.3317 0.204 Uiso 1 1 calc R
C222 C 0.7008(19) 0.8972(16) 0.3695(10) 0.172(7) Uani 1 1 d .
H22A H 0.5867 0.8811 0.3424 0.257 Uiso 1 1 calc R
H22B H 0.7217 0.9552 0.4290 0.257 Uiso 1 1 calc R
H22C H 0.7359 0.8276 0.3737 0.257 Uiso 1 1 calc R
C333 C 0.7128(12) 0.9448(9) 0.2342(6) 0.086(3) Uani 1 1 d .
H333 H 0.6019 0.9166 0.2158 0.104 Uiso 1 1 calc R
O101 N 0.7704(8) 0.9812(7) 0.1861(4) 0.0734(19) Uani 1 1 d .
N111 N 0.7428(9) 0.2337(6) 0.8062(6) 0.0648(18) Uani 1 1 d .
O111 O 0.6362(11) 0.2823(9) 0.7898(7) 0.145(3) Uani 1 1 d .
O222 O 0.776(2) 0.1597(10) 0.7414(9) 0.226(7) Uani 1 1 d .
O333 O 0.8214(13) 0.2538(8) 0.8734(10) 0.159(4) Uani 1 1 d .
N222 O 0.7901(11) 0.9395(7) 0.3133(5) 0.117(2) 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
N3 Co1 N3 180.0(3) 2 .
N3 Co1 N6 89.5(2) 2 2
N3 Co1 N6 90.5(2) . 2
N3 Co1 N6 90.5(2) 2 .
N3 Co1 N6 89.5(2) . .
N6 Co1 N6 180.0(3) 2 .
N3 Co1 N5 90.9(2) 2 2
N3 Co1 N5 89.1(2) . 2
N6 Co1 N5 85.7(2) 2 2
N6 Co1 N5 94.3(2) . 2
N3 Co1 N5 89.1(2) 2 .
N3 Co1 N5 90.9(2) . .
N6 Co1 N5 94.3(2) 2 .
N6 Co1 N5 85.7(2) . .
N5 Co1 N5 180.0 2 .
N9 Co2 N9 180.0(2) 2_665 .
N9 Co2 N7 90.6(2) 2_665 2_665
N9 Co2 N7 89.4(2) . 2_665
N9 Co2 N7 89.4(2) 2_665 .
N9 Co2 N7 90.6(2) . .
N7 Co2 N7 180.000(1) 2_665 .
N9 Co2 N8 89.9(2) 2_665 .
N9 Co2 N8 90.1(2) . .
N7 Co2 N8 93.8(2) 2_665 .
N7 Co2 N8 86.2(2) . .
N9 Co2 N8 90.1(2) 2_665 2_665
N9 Co2 N8 89.9(2) . 2_665
N7 Co2 N8 86.2(2) 2_665 2_665
N7 Co2 N8 93.8(2) . 2_665
N8 Co2 N8 180.0(5) . 2_665
C1 N1 N2 105.1(5) . .
N3 N2 N1 107.6(5) . .
N2 N3 N4 111.8(5) . .
N2 N3 Co1 123.7(4) . .
N4 N3 Co1 124.5(4) . .
C1 N4 N3 102.7(5) . .
C8 N5 Co1 110.1(4) . .
C8 N5 H5A 109.6 . .
Co1 N5 H5A 109.6 . .
C8 N5 H5B 109.6 . .
Co1 N5 H5B 109.6 . .
H5A N5 H5B 108.2 . .
C9 N6 Co1 107.7(4) . .
C9 N6 H6A 110.2 . .
Co1 N6 H6A 110.2 . .
C9 N6 H6B 110.2 . .
Co1 N6 H6B 110.2 . .
H6A N6 H6B 108.5 . .
C17 N7 Co2 110.1(4) . .
C17 N7 H7A 109.6 . .
Co2 N7 H7A 109.6 . .
C17 N7 H7B 109.6 . .
Co2 N7 H7B 109.6 . .
H7A N7 H7B 108.1 . .
C18 N8 Co2 107.7(4) . .
C18 N8 H8A 110.2 . .
Co2 N8 H8A 110.2 . .
C18 N8 H8B 110.2 . .
Co2 N8 H8B 110.2 . .
H8A N8 H8B 108.5 . .
N10 N9 N12 111.5(5) . .
N10 N9 Co2 125.8(4) . .
N12 N9 Co2 122.6(4) . .
N9 N10 N11 107.9(5) . .
C10 N11 N10 104.9(6) . .
C10 N12 N9 103.5(5) . .
N4 C1 N1 112.7(6) . .
N4 C1 C2 123.6(6) . .
N1 C1 C2 123.7(6) . .
C3 C2 C7 117.9(7) . .
C3 C2 C1 121.5(7) . .
C7 C2 C1 120.6(6) . .
C4 C3 C2 122.7(8) . .
C4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
C3 C4 C5 118.2(8) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
C6 C5 C4 121.2(8) . .
C6 C5 Br1 119.4(7) . .
C4 C5 Br1 119.4(7) . .
C5 C6 C7 119.7(9) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C2 120.3(8) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
N5 C8 C9 106.3(5) . .
N5 C8 H8A 110.5 . .
C9 C8 H8A 110.5 . .
N5 C8 H8B 110.5 . .
C9 C8 H8B 110.5 . .
H8A C8 H8B 108.7 . .
N6 C9 C8 106.9(6) . .
N6 C9 H9A 110.3 . .
C8 C9 H9A 110.3 . .
N6 C9 H9B 110.3 . .
C8 C9 H9B 110.3 . .
H9A C9 H9B 108.6 . .
N12 C10 N11 112.3(6) . .
N12 C10 C11 123.6(7) . .
N11 C10 C11 124.1(6) . .
C12 C11 C16 119.1(7) . .
C12 C11 C10 119.8(7) . .
C16 C11 C10 121.1(7) . .
C11 C12 C13 120.0(9) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 118.1(10) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C15 C14 C13 121.9(8) . .
C15 C14 Br2 120.9(8) . .
C13 C14 Br2 117.1(9) . .
C14 C15 C16 119.8(9) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C15 C16 C11 121.0(9) . .
C15 C16 H16 119.5 . .
C11 C16 H16 119.5 . .
N7 C17 C18 108.4(6) . .
N7 C17 H17A 110.0 . .
C18 C17 H17A 110.0 . .
N7 C17 H17B 110.0 . .
C18 C17 H17B 110.0 . .
H17A C17 H17B 108.4 . .
C17 C18 N8 107.6(6) . .
C17 C18 H18A 110.2 . .
N8 C18 H18A 110.2 . .
C17 C18 H18B 110.2 . .
N8 C18 H18B 110.2 . .
H18A C18 H18B 108.5 . .
N222 C111 H11A 109.5 . .
N222 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
N222 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
N222 C222 H22A 109.5 . .
N222 C222 H22B 109.5 . .
H22A C222 H22B 109.5 . .
N222 C222 H22C 109.5 . .
H22A C222 H22C 109.5 . .
H22B C222 H22C 109.5 . .
O101 C333 N222 127.0(10) . .
O101 C333 H333 116.5 . .
N222 C333 H333 116.5 . .
O333 N111 O111 125.1(11) . .
O333 N111 O222 117.5(12) . .
O111 N111 O222 117.1(12) . .
C333 N222 C111 118.9(9) . .
C333 N222 C222 121.2(10) . .
C111 N222 C222 119.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 1.910(5) 2
Co1 N3 1.910(5) .
Co1 N6 1.946(5) 2
Co1 N6 1.946(5) .
Co1 N5 1.948(5) 2
Co1 N5 1.948(5) .
Co2 N9 1.913(5) 2_665
Co2 N9 1.913(5) .
Co2 N7 1.941(5) 2_665
Co2 N7 1.941(5) .
Co2 N8 1.953(5) .
Co2 N8 1.953(5) 2_665
Br1 C5 1.894(9) .
Br2 C14 1.901(9) .
N1 C1 1.335(8) .
N1 N2 1.338(8) .
N2 N3 1.305(7) .
N3 N4 1.346(7) .
N4 C1 1.319(8) .
N5 C8 1.482(8) .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
N6 C9 1.475(8) .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
N7 C17 1.472(8) .
N7 H7A 0.9000 .
N7 H7B 0.9000 .
N8 C18 1.489(9) .
N8 H8A 0.9000 .
N8 H8B 0.9000 .
N9 N10 1.313(7) .
N9 N12 1.327(7) .
N10 N11 1.342(8) .
N11 C10 1.332(9) .
N12 C10 1.332(8) .
C1 C2 1.468(9) .
C2 C3 1.373(10) .
C2 C7 1.394(10) .
C3 C4 1.367(12) .
C3 H3 0.9300 .
C4 C5 1.393(13) .
C4 H4 0.9300 .
C5 C6 1.354(12) .
C6 C7 1.390(11) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.496(10) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.464(9) .
C11 C12 1.386(12) .
C11 C16 1.385(10) .
C12 C13 1.404(11) .
C12 H12 0.9300 .
C13 C14 1.387(15) .
C13 H13 0.9300 .
C14 C15 1.347(14) .
C15 C16 1.367(11) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.481(10) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C111 N222 1.446(13) .
C111 H11A 0.9600 .
C111 H11B 0.9600 .
C111 H11C 0.9600 .
C222 N222 1.471(12) .
C222 H22A 0.9600 .
C222 H22B 0.9600 .
C222 H22C 0.9600 .
C333 O101 1.172(10) .
C333 N222 1.348(11) .
C333 H333 0.9300 .
N111 O333 1.095(12) .
N111 O111 1.176(10) .
N111 O222 1.238(12) .
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
C1 N1 N2 N3 1.0(7) .
N1 N2 N3 N4 -0.3(7) .
N1 N2 N3 Co1 -178.5(4) .
N3 Co1 N3 N2 140(11) 2
N6 Co1 N3 N2 -44.5(5) 2
N6 Co1 N3 N2 135.5(5) .
N5 Co1 N3 N2 -130.2(5) 2
N5 Co1 N3 N2 49.8(5) .
N3 Co1 N3 N4 -38(11) 2
N6 Co1 N3 N4 137.5(5) 2
N6 Co1 N3 N4 -42.5(5) .
N5 Co1 N3 N4 51.8(5) 2
N5 Co1 N3 N4 -128.2(5) .
N2 N3 N4 C1 -0.6(7) .
Co1 N3 N4 C1 177.6(4) .
N3 Co1 N5 C8 -82.0(5) 2
N3 Co1 N5 C8 98.0(5) .
N6 Co1 N5 C8 -171.5(4) 2
N6 Co1 N5 C8 8.5(4) .
N5 Co1 N5 C8 -5(10) 2
N3 Co1 N6 C9 109.3(4) 2
N3 Co1 N6 C9 -70.7(4) .
N6 Co1 N6 C9 124(100) 2
N5 Co1 N6 C9 -159.8(4) 2
N5 Co1 N6 C9 20.2(4) .
N9 Co2 N7 C17 -97.6(4) 2_665
N9 Co2 N7 C17 82.4(4) .
N7 Co2 N7 C17 130(100) 2_665
N8 Co2 N7 C17 -7.7(4) .
N8 Co2 N7 C17 172.3(4) 2_665
N9 Co2 N8 C18 70.7(4) 2_665
N9 Co2 N8 C18 -109.3(4) .
N7 Co2 N8 C18 161.2(4) 2_665
N7 Co2 N8 C18 -18.8(4) .
N8 Co2 N8 C18 -49(100) 2_665
N9 Co2 N9 N10 171(100) 2_665
N7 Co2 N9 N10 -153.7(5) 2_665
N7 Co2 N9 N10 26.3(5) .
N8 Co2 N9 N10 112.5(5) .
N8 Co2 N9 N10 -67.5(5) 2_665
N9 Co2 N9 N12 -6(100) 2_665
N7 Co2 N9 N12 29.5(4) 2_665
N7 Co2 N9 N12 -150.5(4) .
N8 Co2 N9 N12 -64.3(5) .
N8 Co2 N9 N12 115.7(5) 2_665
N12 N9 N10 N11 -1.0(7) .
Co2 N9 N10 N11 -178.1(4) .
N9 N10 N11 C10 0.6(7) .
N10 N9 N12 C10 1.0(7) .
Co2 N9 N12 C10 178.2(4) .
N3 N4 C1 N1 1.2(7) .
N3 N4 C1 C2 -179.7(6) .
N2 N1 C1 N4 -1.4(8) .
N2 N1 C1 C2 179.5(6) .
N4 C1 C2 C3 -3.8(11) .
N1 C1 C2 C3 175.2(7) .
N4 C1 C2 C7 175.4(7) .
N1 C1 C2 C7 -5.6(11) .
C7 C2 C3 C4 1.4(13) .
C1 C2 C3 C4 -179.3(8) .
C2 C3 C4 C5 -1.2(14) .
C3 C4 C5 C6 0.6(14) .
C3 C4 C5 Br1 -178.6(7) .
C4 C5 C6 C7 -0.2(14) .
Br1 C5 C6 C7 178.9(6) .
C5 C6 C7 C2 0.4(13) .
C3 C2 C7 C6 -1.0(12) .
C1 C2 C7 C6 179.8(7) .
Co1 N5 C8 C9 -34.9(6) .
Co1 N6 C9 C8 -44.6(6) .
N5 C8 C9 N6 51.7(7) .
N9 N12 C10 N11 -0.6(7) .
N9 N12 C10 C11 -177.8(6) .
N10 N11 C10 N12 0.1(8) .
N10 N11 C10 C11 177.2(6) .
N12 C10 C11 C12 23.4(10) .
N11 C10 C11 C12 -153.4(8) .
N12 C10 C11 C16 -157.3(7) .
N11 C10 C11 C16 25.9(10) .
C16 C11 C12 C13 0.3(12) .
C10 C11 C12 C13 179.6(7) .
C11 C12 C13 C14 -0.2(14) .
C12 C13 C14 C15 0.9(15) .
C12 C13 C14 Br2 178.8(7) .
C13 C14 C15 C16 -1.7(15) .
Br2 C14 C15 C16 -179.6(6) .
C14 C15 C16 C11 1.8(13) .
C12 C11 C16 C15 -1.1(11) .
C10 C11 C16 C15 179.6(7) .
Co2 N7 C17 C18 32.9(7) .
N7 C17 C18 N8 -48.5(7) .
Co2 N8 C18 C17 41.3(6) .
O101 C333 N222 C111 -3.6(16) .
O101 C333 N222 C222 176.7(12) .
