#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:45:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179422 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/19/4331927.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331927
loop_
_publ_author_name
'Fritsch, Joseph M.'
'Retka, Noah D.'
'McNeill, Kristopher'
_publ_section_title
;
 Synthesis, Structure, and Unusual Reactivity of β-Halovinyl Cobalt
 Porphyrin Complexes
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2288
_journal_page_last               2295
_journal_paper_doi               10.1021/ic0518834
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C46 H30 Br Co N4'
_chemical_formula_sum            'C46 H30 Br Co N4'
_chemical_formula_weight         777.58
_chemical_name_common            05204
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                103.136(3)
_cell_angle_beta                 107.623(3)
_cell_angle_gamma                102.179(3)
_cell_formula_units_Z            2
_cell_length_a                   11.251(2)
_cell_length_b                   13.175(3)
_cell_length_c                   14.369(3)
_cell_measurement_reflns_used    3812
_cell_measurement_temperature    173(2)
_cell_volume                     1884.9(7)
_computing_cell_refinement       'SAINT, BRuker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, BRuker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18247
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.870270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R.Blessing, 1995'
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0447
_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)+(0.0592P)²+2.7772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                5534
_reflns_number_total             6642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0518834sup1.cif
_cod_data_source_block           05204m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331927
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.17500(4) 0.12791(3) 0.20305(3) 0.02213(13) Uani 1 1 d . . .
Br1 Br 0.06771(4) 0.23683(3) 0.49083(3) 0.04914(14) Uani 1 1 d . . .
N2 N -0.0073(3) 0.0411(2) 0.1252(2) 0.0241(6) Uani 1 1 d . . .
N1 N 0.2159(3) -0.0038(2) 0.22625(19) 0.0240(6) Uani 1 1 d . . .
C2 C 0.3257(3) -0.1162(3) 0.2935(3) 0.0297(7) Uani 1 1 d . A .
H2A H 0.3953 -0.1421 0.3249 0.036 Uiso 1 1 calc R . .
N3 N 0.1338(3) 0.2587(2) 0.1781(2) 0.0263(6) Uani 1 1 d . . .
C45 C 0.1632(4) 0.1714(3) 0.3364(3) 0.0369(8) Uani 1 1 d . . .
H45A H 0.2410 0.1872 0.3941 0.044 Uiso 1 1 calc R . .
C12 C -0.0641(3) -0.0692(3) 0.1084(2) 0.0259(7) Uani 1 1 d . . .
C24 C 0.0199(4) 0.3838(3) 0.1531(3) 0.0397(9) Uani 1 1 d . . .
H24A H -0.0508 0.4127 0.1321 0.048 Uiso 1 1 calc R . .
C1 C 0.3384(3) -0.0142(3) 0.2723(2) 0.0258(7) Uani 1 1 d . . .
C17 C -0.2294(3) 0.2105(2) 0.0438(2) 0.0266(7) Uani 1 1 d . . .
C4 C 0.1287(3) -0.0997(3) 0.2171(2) 0.0260(7) Uani 1 1 d . A .
N4 N 0.3625(3) 0.2065(2) 0.2545(2) 0.0255(6) Uani 1 1 d . . .
C6 C -0.0852(3) -0.2454(3) 0.1476(3) 0.0278(7) Uani 1 1 d . . .
C5 C -0.0051(3) -0.1345(3) 0.1585(3) 0.0266(7) Uani 1 1 d . . .
C15 C -0.1091(3) 0.0763(3) 0.0751(2) 0.0256(7) Uani 1 1 d . . .
C34 C 0.4204(3) 0.3174(3) 0.2767(3) 0.0288(7) Uani 1 1 d . . .
C23 C 0.0113(3) 0.2701(3) 0.1371(3) 0.0286(7) Uani 1 1 d . . .
C26 C 0.2186(3) 0.3650(3) 0.2197(3) 0.0309(8) Uani 1 1 d . . .
C46 C 0.0670(5) 0.1808(4) 0.3545(3) 0.0604(13) Uani 1 1 d . . .
H46A H -0.0137 0.1593 0.2981 0.073 Uiso 1 1 calc R . .
C37 C 0.4670(3) 0.1656(3) 0.2837(2) 0.0265(7) Uani 1 1 d . . .
C38 C 0.4570(3) 0.0613(3) 0.2931(2) 0.0261(7) Uani 1 1 d . . .
C28 C 0.4295(3) 0.5134(3) 0.3103(3) 0.0298(7) Uani 1 1 d . . .
C16 C -0.1040(3) 0.1852(3) 0.0854(2) 0.0260(7) Uani 1 1 d . . .
C39 C 0.5809(3) 0.0318(2) 0.3300(3) 0.0262(7) Uani 1 1 d . . .
C14 C -0.2255(3) -0.0140(3) 0.0190(3) 0.0316(8) Uani 1 1 d . . .
H14A H -0.3065 -0.0115 -0.0248 0.038 Uiso 1 1 calc R . .
C13 C -0.1987(3) -0.1034(3) 0.0400(3) 0.0309(7) Uani 1 1 d . . .
H13A H -0.2577 -0.1754 0.0144 0.037 Uiso 1 1 calc R . .
C29 C 0.4296(4) 0.5736(3) 0.4026(3) 0.0402(9) Uani 1 1 d . . .
H29A H 0.3831 0.5388 0.4378 0.048 Uiso 1 1 calc R . .
C42 C 0.8121(4) -0.0210(3) 0.3960(3) 0.0411(9) Uani 1 1 d . . .
H42A H 0.8915 -0.0386 0.4189 0.049 Uiso 1 1 calc R . .
C40 C 0.6301(3) -0.0158(3) 0.2588(3) 0.0346(8) Uani 1 1 d . . .
H40A H 0.5846 -0.0300 0.1874 0.042 Uiso 1 1 calc R . .
C44 C 0.6482(4) 0.0521(3) 0.4337(3) 0.0365(8) Uani 1 1 d . . .
H44A H 0.6151 0.0843 0.4826 0.044 Uiso 1 1 calc R . .
C18 C -0.3229(4) 0.1950(3) 0.0881(3) 0.0369(8) Uani 1 1 d . . .
H18A H -0.3078 0.1664 0.1442 0.044 Uiso 1 1 calc R . .
C36 C 0.5894(3) 0.2504(3) 0.3184(3) 0.0320(8) Uani 1 1 d . . .
H36A H 0.6744 0.2420 0.3394 0.038 Uiso 1 1 calc R . .
C20 C -0.4621(4) 0.2611(3) -0.0313(3) 0.0402(9) Uani 1 1 d . . .
H20A H -0.5412 0.2783 -0.0569 0.048 Uiso 1 1 calc R . .
C22 C -0.2532(3) 0.2523(3) -0.0384(3) 0.0336(8) Uani 1 1 d . . .
H22A H -0.1896 0.2646 -0.0689 0.040 Uiso 1 1 calc R . .
C21 C -0.3700(4) 0.2763(3) -0.0761(3) 0.0385(9) Uani 1 1 d . . .
H21A H -0.3863 0.3033 -0.1332 0.046 Uiso 1 1 calc R . .
C35 C 0.5600(3) 0.3436(3) 0.3155(3) 0.0338(8) Uani 1 1 d . . .
H35A H 0.6208 0.4140 0.3354 0.041 Uiso 1 1 calc R . .
C19 C -0.4381(4) 0.2207(3) 0.0514(3) 0.0416(9) Uani 1 1 d . . .
H19A H -0.5007 0.2106 0.0830 0.050 Uiso 1 1 calc R . .
C7 C -0.1034(4) -0.2688(3) 0.2327(3) 0.0340(8) Uani 1 1 d . . .
H7A H -0.0657 -0.2138 0.2978 0.041 Uiso 1 1 calc R . .
C9 C -0.2325(4) -0.4537(3) 0.1292(3) 0.0425(9) Uani 1 1 d . . .
H9A H -0.2819 -0.5245 0.1231 0.051 Uiso 1 1 calc R . .
C11 C -0.1417(4) -0.3278(3) 0.0530(3) 0.0378(8) Uani 1 1 d . . .
H11A H -0.1293 -0.3134 -0.0058 0.045 Uiso 1 1 calc R . .
C32 C 0.5675(4) 0.6756(3) 0.3027(3) 0.0418(9) Uani 1 1 d . . .
H32A H 0.6151 0.7105 0.2684 0.050 Uiso 1 1 calc R . .
C43 C 0.7636(4) 0.0257(3) 0.4667(3) 0.0414(9) Uani 1 1 d . . .
H43A H 0.8092 0.0398 0.5380 0.050 Uiso 1 1 calc R . .
C33 C 0.4990(4) 0.5648(3) 0.2606(3) 0.0382(8) Uani 1 1 d . . .
H33A H 0.5000 0.5241 0.1972 0.046 Uiso 1 1 calc R . .
C31 C 0.5660(4) 0.7347(3) 0.3948(3) 0.0439(10) Uani 1 1 d . . .
H31A H 0.6128 0.8104 0.4236 0.053 Uiso 1 1 calc R . .
C8 C -0.1772(4) -0.3731(3) 0.2229(3) 0.0410(9) Uani 1 1 d . . .
H8A H -0.1892 -0.3884 0.2815 0.049 Uiso 1 1 calc R . .
C41 C 0.7459(4) -0.0424(3) 0.2921(3) 0.0444(9) Uani 1 1 d . . .
H41A H 0.7792 -0.0752 0.2436 0.053 Uiso 1 1 calc R . .
C10 C -0.2157(4) -0.4308(3) 0.0440(3) 0.0462(10) Uani 1 1 d . . .
H10A H -0.2551 -0.4859 -0.0211 0.055 Uiso 1 1 calc R . .
C30 C 0.4975(4) 0.6849(3) 0.4447(3) 0.0469(10) Uani 1 1 d . . .
H30A H 0.4963 0.7260 0.5077 0.056 Uiso 1 1 calc R . .
C27 C 0.3530(3) 0.3942(3) 0.2664(3) 0.0297(7) Uani 1 1 d . . .
C25 C 0.1476(4) 0.4417(3) 0.2036(3) 0.0425(10) Uani 1 1 d . . .
H25A H 0.1835 0.5189 0.2246 0.051 Uiso 0.9663(19) 1 calc PR A 1
Br2 Br 0.1519(12) -0.2892(9) 0.3011(12) 0.051(5) Uani 0.0337(19) 1 d P . 2
C3 C 0.1969(3) -0.1687(3) 0.2609(3) 0.0301(7) Uani 1 1 d . . .
H3A H 0.1586 -0.2378 0.2657 0.036 Uiso 0.970(2) 1 calc PR A 1
Br3 Br 0.1841(13) 0.5844(10) 0.2263(15) 0.063(7) Uani 0.030(2) 1 d P . 2
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'
Co Co 0.3494 0.9721 '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'
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_3
C45 Co1 N2 98.00(14) .
C45 Co1 N3 89.70(14) .
N2 Co1 N3 90.28(11) .
C45 Co1 N1 90.97(13) .
N2 Co1 N1 89.49(11) .
N3 Co1 N1 179.31(11) .
C45 Co1 N4 93.59(14) .
N2 Co1 N4 168.40(11) .
N3 Co1 N4 89.96(11) .
N1 Co1 N4 90.14(11) .
C15 N2 C12 104.8(3) .
C15 N2 Co1 127.5(2) .
C12 N2 Co1 127.7(2) .
C4 N1 C1 104.8(3) .
C4 N1 Co1 126.9(2) .
C1 N1 Co1 127.4(2) .
C3 C2 C1 107.5(3) .
C3 C2 H2A 126.2 .
C1 C2 H2A 126.2 .
C23 N3 C26 104.8(3) .
C23 N3 Co1 127.3(2) .
C26 N3 Co1 126.3(2) .
C46 C45 Co1 126.9(3) .
C46 C45 H45A 116.6 .
Co1 C45 H45A 116.6 .
C5 C12 N2 125.4(3) .
C5 C12 C13 124.3(3) .
N2 C12 C13 109.9(3) .
C25 C24 C23 107.0(3) .
C25 C24 H24A 126.5 .
C23 C24 H24A 126.5 .
N1 C1 C38 125.5(3) .
N1 C1 C2 110.3(3) .
C38 C1 C2 124.2(3) .
C18 C17 C22 118.8(3) .
C18 C17 C16 120.5(3) .
C22 C17 C16 120.7(3) .
N1 C4 C5 125.0(3) .
N1 C4 C3 110.7(3) .
C5 C4 C3 123.5(3) .
C37 N4 C34 104.3(3) .
C37 N4 Co1 128.0(2) .
C34 N4 Co1 127.6(2) .
C7 C6 C11 118.6(3) .
C7 C6 C5 120.2(3) .
C11 C6 C5 121.2(3) .
C12 C5 C4 121.4(3) .
C12 C5 C6 119.5(3) .
C4 C5 C6 119.0(3) .
N2 C15 C16 125.3(3) .
N2 C15 C14 110.5(3) .
C16 C15 C14 124.0(3) .
N4 C34 C27 125.1(3) .
N4 C34 C35 110.7(3) .
C27 C34 C35 124.2(3) .
N3 C23 C16 125.4(3) .
N3 C23 C24 110.5(3) .
C16 C23 C24 124.1(3) .
C27 C26 N3 125.8(3) .
C27 C26 C25 123.7(3) .
N3 C26 C25 110.5(3) .
C45 C46 Br1 123.9(4) .
C45 C46 H46A 118.0 .
Br1 C46 H46A 118.0 .
N4 C37 C38 124.9(3) .
N4 C37 C36 110.8(3) .
C38 C37 C36 123.7(3) .
C1 C38 C37 122.8(3) .
C1 C38 C39 119.2(3) .
C37 C38 C39 118.0(3) .
C29 C28 C33 119.1(3) .
C29 C28 C27 119.0(3) .
C33 C28 C27 121.9(3) .
C23 C16 C15 122.3(3) .
C23 C16 C17 119.3(3) .
C15 C16 C17 118.3(3) .
C44 C39 C40 119.3(3) .
C44 C39 C38 121.1(3) .
C40 C39 C38 119.5(3) .
C13 C14 C15 107.3(3) .
C13 C14 H14A 126.4 .
C15 C14 H14A 126.4 .
C14 C13 C12 107.2(3) .
C14 C13 H13A 126.4 .
C12 C13 H13A 126.4 .
C28 C29 C30 120.5(4) .
C28 C29 H29A 119.7 .
C30 C29 H29A 119.7 .
C43 C42 C41 120.3(3) .
C43 C42 H42A 119.8 .
C41 C42 H42A 119.8 .
C39 C40 C41 120.1(3) .
C39 C40 H40A 120.0 .
C41 C40 H40A 120.0 .
C39 C44 C43 120.4(4) .
C39 C44 H44A 119.8 .
C43 C44 H44A 119.8 .
C19 C18 C17 120.8(4) .
C19 C18 H18A 119.6 .
C17 C18 H18A 119.6 .
C35 C36 C37 106.7(3) .
C35 C36 H36A 126.7 .
C37 C36 H36A 126.7 .
C21 C20 C19 119.4(3) .
C21 C20 H20A 120.3 .
C19 C20 H20A 120.3 .
C17 C22 C21 120.2(4) .
C17 C22 H22A 119.9 .
C21 C22 H22A 119.9 .
C20 C21 C22 120.6(4) .
C20 C21 H21A 119.7 .
C22 C21 H21A 119.7 .
C36 C35 C34 107.5(3) .
C36 C35 H35A 126.3 .
C34 C35 H35A 126.3 .
C20 C19 C18 120.2(4) .
C20 C19 H19A 119.9 .
C18 C19 H19A 119.9 .
C6 C7 C8 120.2(3) .
C6 C7 H7A 119.9 .
C8 C7 H7A 119.9 .
C8 C9 C10 119.5(3) .
C8 C9 H9A 120.2 .
C10 C9 H9A 120.2 .
C10 C11 C6 120.6(4) .
C10 C11 H11A 119.7 .
C6 C11 H11A 119.7 .
C31 C32 C33 119.8(4) .
C31 C32 H32A 120.1 .
C33 C32 H32A 120.1 .
C42 C43 C44 120.1(4) .
C42 C43 H43A 120.0 .
C44 C43 H43A 120.0 .
C28 C33 C32 120.4(4) .
C28 C33 H33A 119.8 .
C32 C33 H33A 119.8 .
C30 C31 C32 120.4(3) .
C30 C31 H31A 119.8 .
C32 C31 H31A 119.8 .
C9 C8 C7 120.6(4) .
C9 C8 H8A 119.7 .
C7 C8 H8A 119.7 .
C42 C41 C40 119.8(4) .
C42 C41 H41A 120.1 .
C40 C41 H41A 120.1 .
C9 C10 C11 120.4(4) .
C9 C10 H10A 119.8 .
C11 C10 H10A 119.8 .
C31 C30 C29 119.8(4) .
C31 C30 H30A 120.1 .
C29 C30 H30A 120.1 .
C26 C27 C34 122.6(3) .
C26 C27 C28 118.8(3) .
C34 C27 C28 118.6(3) .
C24 C25 C26 107.2(3) .
C24 C25 Br3 115.4(5) .
C26 C25 Br3 137.3(5) .
C24 C25 H25A 126.4 .
C26 C25 H25A 126.4 .
Br3 C25 H25A 11.2 .
C3 Br2 Br3 113.0(10) 1_545
C2 C3 C4 106.7(3) .
C2 C3 Br2 116.6(4) .
C4 C3 Br2 135.6(5) .
C2 C3 H3A 126.7 .
C4 C3 H3A 126.7 .
Br2 C3 H3A 13.5 .
C25 Br3 Br2 140.8(12) 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C45 1.925(4) .
Co1 N2 1.951(3) .
Co1 N3 1.956(3) .
Co1 N1 1.960(3) .
Co1 N4 1.963(3) .
Br1 C46 1.927(4) .
N2 C15 1.386(4) .
N2 C12 1.392(4) .
N1 C4 1.378(4) .
N1 C1 1.387(4) .
C2 C3 1.347(5) .
C2 C1 1.432(4) .
C2 H2A 0.9500 .
N3 C23 1.381(4) .
N3 C26 1.393(4) .
C45 C46 1.211(6) .
C45 H45A 0.9500 .
C12 C5 1.389(4) .
C12 C13 1.440(4) .
C24 C25 1.352(5) .
C24 C23 1.441(5) .
C24 H24A 0.9500 .
C1 C38 1.387(5) .
C17 C18 1.388(5) .
C17 C22 1.392(5) .
C17 C16 1.495(4) .
C4 C5 1.397(5) .
C4 C3 1.440(4) .
N4 C37 1.385(4) .
N4 C34 1.386(4) .
C6 C7 1.390(5) .
C6 C11 1.395(5) .
C6 C5 1.492(4) .
C15 C16 1.395(4) .
C15 C14 1.431(5) .
C34 C27 1.395(5) .
C34 C35 1.432(5) .
C23 C16 1.383(5) .
C26 C27 1.381(5) .
C26 C25 1.431(5) .
C46 H46A 0.9500 .
C37 C38 1.395(5) .
C37 C36 1.441(5) .
C38 C39 1.501(4) .
C28 C29 1.382(5) .
C28 C33 1.384(5) .
C28 C27 1.501(4) .
C39 C44 1.385(5) .
C39 C40 1.394(5) .
C14 C13 1.351(5) .
C14 H14A 0.9500 .
C13 H13A 0.9500 .
C29 C30 1.394(5) .
C29 H29A 0.9500 .
C42 C43 1.379(6) .
C42 C41 1.382(6) .
C42 H42A 0.9500 .
C40 C41 1.394(5) .
C40 H40A 0.9500 .
C44 C43 1.387(5) .
C44 H44A 0.9500 .
C18 C19 1.388(5) .
C18 H18A 0.9500 .
C36 C35 1.344(5) .
C36 H36A 0.9500 .
C20 C21 1.379(6) .
C20 C19 1.387(6) .
C20 H20A 0.9500 .
C22 C21 1.393(5) .
C22 H22A 0.9500 .
C21 H21A 0.9500 .
C35 H35A 0.9500 .
C19 H19A 0.9500 .
C7 C8 1.398(5) .
C7 H7A 0.9500 .
C9 C8 1.375(6) .
C9 C10 1.382(6) .
C9 H9A 0.9500 .
C11 C10 1.389(5) .
C11 H11A 0.9500 .
C32 C31 1.381(6) .
C32 C33 1.390(5) .
C32 H32A 0.9500 .
C43 H43A 0.9500 .
C33 H33A 0.9500 .
C31 C30 1.369(6) .
C31 H31A 0.9500 .
C8 H8A 0.9500 .
C41 H41A 0.9500 .
C10 H10A 0.9500 .
C30 H30A 0.9500 .
C25 Br3 1.768(12) .
C25 H25A 0.9500 .
Br2 C3 1.835(12) .
Br2 Br3 1.93(2) 1_545
C3 H3A 0.9500 .
Br3 Br2 1.93(2) 1_565
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_4
C45 Co1 N2 C15 91.5(3) . .
N3 Co1 N2 C15 1.8(3) . .
N1 Co1 N2 C15 -177.5(3) . .
N4 Co1 N2 C15 -89.4(6) . .
C45 Co1 N2 C12 -87.8(3) . .
N3 Co1 N2 C12 -177.6(3) . .
N1 Co1 N2 C12 3.1(3) . .
N4 Co1 N2 C12 91.2(6) . .
C45 Co1 N1 C4 79.3(3) . .
N2 Co1 N1 C4 -18.7(3) . .
N3 Co1 N1 C4 -89(9) . .
N4 Co1 N1 C4 172.9(3) . .
C45 Co1 N1 C1 -88.3(3) . .
N2 Co1 N1 C1 173.7(3) . .
N3 Co1 N1 C1 104(9) . .
N4 Co1 N1 C1 5.3(3) . .
C45 Co1 N3 C23 -87.6(3) . .
N2 Co1 N3 C23 10.4(3) . .
N1 Co1 N3 C23 80(9) . .
N4 Co1 N3 C23 178.8(3) . .
C45 Co1 N3 C26 76.1(3) . .
N2 Co1 N3 C26 174.1(3) . .
N1 Co1 N3 C26 -116(9) . .
N4 Co1 N3 C26 -17.5(3) . .
N2 Co1 C45 C46 -26.8(5) . .
N3 Co1 C45 C46 63.4(5) . .
N1 Co1 C45 C46 -116.4(5) . .
N4 Co1 C45 C46 153.4(5) . .
C15 N2 C12 C5 -168.3(3) . .
Co1 N2 C12 C5 11.2(5) . .
C15 N2 C12 C13 5.1(4) . .
Co1 N2 C12 C13 -175.4(2) . .
C4 N1 C1 C38 177.2(3) . .
Co1 N1 C1 C38 -13.0(5) . .
C4 N1 C1 C2 -1.4(3) . .
Co1 N1 C1 C2 168.4(2) . .
C3 C2 C1 N1 0.2(4) . .
C3 C2 C1 C38 -178.5(3) . .
C1 N1 C4 C5 -167.7(3) . .
Co1 N1 C4 C5 22.5(5) . .
C1 N1 C4 C3 2.0(3) . .
Co1 N1 C4 C3 -167.8(2) . .
C45 Co1 N4 C37 95.5(3) . .
N2 Co1 N4 C37 -83.6(6) . .
N3 Co1 N4 C37 -174.8(3) . .
N1 Co1 N4 C37 4.5(3) . .
C45 Co1 N4 C34 -79.5(3) . .
N2 Co1 N4 C34 101.4(6) . .
N3 Co1 N4 C34 10.2(3) . .
N1 Co1 N4 C34 -170.5(3) . .
N2 C12 C5 C4 -12.9(5) . .
C13 C12 C5 C4 174.6(3) . .
N2 C12 C5 C6 168.6(3) . .
C13 C12 C5 C6 -3.9(5) . .
N1 C4 C5 C12 -4.4(5) . .
C3 C4 C5 C12 -172.9(3) . .
N1 C4 C5 C6 174.1(3) . .
C3 C4 C5 C6 5.6(5) . .
C7 C6 C5 C12 -115.5(4) . .
C11 C6 C5 C12 65.5(4) . .
C7 C6 C5 C4 66.0(4) . .
C11 C6 C5 C4 -113.1(4) . .
C12 N2 C15 C16 168.3(3) . .
Co1 N2 C15 C16 -11.2(5) . .
C12 N2 C15 C14 -5.7(4) . .
Co1 N2 C15 C14 174.8(2) . .
C37 N4 C34 C27 -175.6(3) . .
Co1 N4 C34 C27 0.4(5) . .
C37 N4 C34 C35 2.4(4) . .
Co1 N4 C34 C35 178.3(2) . .
C26 N3 C23 C16 178.5(3) . .
Co1 N3 C23 C16 -15.1(5) . .
C26 N3 C23 C24 0.1(4) . .
Co1 N3 C23 C24 166.5(3) . .
C25 C24 C23 N3 0.1(5) . .
C25 C24 C23 C16 -178.3(4) . .
C23 N3 C26 C27 -177.7(4) . .
Co1 N3 C26 C27 15.7(5) . .
C23 N3 C26 C25 -0.2(4) . .
Co1 N3 C26 C25 -166.8(3) . .
Co1 C45 C46 Br1 -174.5(2) . .
C34 N4 C37 C38 167.9(3) . .
Co1 N4 C37 C38 -8.1(5) . .
C34 N4 C37 C36 -3.3(4) . .
Co1 N4 C37 C36 -179.2(2) . .
N1 C1 C38 C37 10.0(5) . .
C2 C1 C38 C37 -171.6(3) . .
N1 C1 C38 C39 -171.7(3) . .
C2 C1 C38 C39 6.7(5) . .
N4 C37 C38 C1 0.9(5) . .
C36 C37 C38 C1 170.9(3) . .
N4 C37 C38 C39 -177.5(3) . .
C36 C37 C38 C39 -7.4(5) . .
N3 C23 C16 C15 4.4(5) . .
C24 C23 C16 C15 -177.4(3) . .
N3 C23 C16 C17 -179.1(3) . .
C24 C23 C16 C17 -0.9(5) . .
N2 C15 C16 C23 9.2(5) . .
C14 C15 C16 C23 -177.7(3) . .
N2 C15 C16 C17 -167.4(3) . .
C14 C15 C16 C17 5.8(5) . .
C18 C17 C16 C23 -109.4(4) . .
C22 C17 C16 C23 69.1(4) . .
C18 C17 C16 C15 67.2(4) . .
C22 C17 C16 C15 -114.3(4) . .
C1 C38 C39 C44 -89.1(4) . .
C37 C38 C39 C44 89.3(4) . .
C1 C38 C39 C40 91.6(4) . .
C37 C38 C39 C40 -90.0(4) . .
N2 C15 C14 C13 4.2(4) . .
C16 C15 C14 C13 -169.8(3) . .
C15 C14 C13 C12 -0.9(4) . .
C5 C12 C13 C14 170.8(3) . .
N2 C12 C13 C14 -2.7(4) . .
C33 C28 C29 C30 0.8(5) . .
C27 C28 C29 C30 -178.8(3) . .
C44 C39 C40 C41 0.0(5) . .
C38 C39 C40 C41 179.3(3) . .
C40 C39 C44 C43 0.2(5) . .
C38 C39 C44 C43 -179.1(3) . .
C22 C17 C18 C19 -0.1(5) . .
C16 C17 C18 C19 178.5(3) . .
N4 C37 C36 C35 3.1(4) . .
C38 C37 C36 C35 -168.2(3) . .
C18 C17 C22 C21 -1.0(5) . .
C16 C17 C22 C21 -179.6(3) . .
C19 C20 C21 C22 -0.6(5) . .
C17 C22 C21 C20 1.4(5) . .
C37 C36 C35 C34 -1.5(4) . .
N4 C34 C35 C36 -0.6(4) . .
C27 C34 C35 C36 177.4(3) . .
C21 C20 C19 C18 -0.5(6) . .
C17 C18 C19 C20 0.8(6) . .
C11 C6 C7 C8 -0.1(5) . .
C5 C6 C7 C8 -179.2(3) . .
C7 C6 C11 C10 0.7(5) . .
C5 C6 C11 C10 179.8(3) . .
C41 C42 C43 C44 -0.4(6) . .
C39 C44 C43 C42 0.0(6) . .
C29 C28 C33 C32 -0.3(5) . .
C27 C28 C33 C32 179.2(3) . .
C31 C32 C33 C28 0.0(5) . .
C33 C32 C31 C30 0.0(6) . .
C10 C9 C8 C7 -0.5(6) . .
C6 C7 C8 C9 0.0(6) . .
C43 C42 C41 C40 0.5(6) . .
C39 C40 C41 C42 -0.4(6) . .
C8 C9 C10 C11 1.1(6) . .
C6 C11 C10 C9 -1.2(6) . .
C32 C31 C30 C29 0.5(6) . .
C28 C29 C30 C31 -0.8(6) . .
N3 C26 C27 C34 0.3(6) . .
C25 C26 C27 C34 -176.8(4) . .
N3 C26 C27 C28 -178.0(3) . .
C25 C26 C27 C28 4.8(6) . .
N4 C34 C27 C26 -8.6(6) . .
C35 C34 C27 C26 173.7(4) . .
N4 C34 C27 C28 169.7(3) . .
C35 C34 C27 C28 -8.0(5) . .
C29 C28 C27 C26 76.3(4) . .
C33 C28 C27 C26 -103.2(4) . .
C29 C28 C27 C34 -102.1(4) . .
C33 C28 C27 C34 78.4(4) . .
C23 C24 C25 C26 -0.3(5) . .
C23 C24 C25 Br3 176.8(8) . .
C27 C26 C25 C24 177.9(4) . .
N3 C26 C25 C24 0.3(5) . .
C27 C26 C25 Br3 1.8(12) . .
N3 C26 C25 Br3 -175.8(11) . .
C1 C2 C3 C4 1.0(4) . .
C1 C2 C3 Br2 -168.4(6) . .
N1 C4 C3 C2 -2.0(4) . .
C5 C4 C3 C2 167.9(3) . .
N1 C4 C3 Br2 164.5(7) . .
C5 C4 C3 Br2 -25.6(9) . .
Br3 Br2 C3 C2 -75.2(9) 1_545 .
Br3 Br2 C3 C4 119.2(7) 1_545 .
C24 C25 Br3 Br2 64.7(17) . 1_565
C26 C25 Br3 Br2 -119.4(13) . 1_565
