#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316328.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_4316328
loop_
_publ_author_name
'Lei Chu'
'Kenneth I. Hardcastle'
'Cora E. MacBeth'
_publ_contact_author_address
;Department of Chemistry 
Emory University             
1515 Dickey Drive 
Atlanta, GA 30306
;
_publ_contact_author_email       cmacbet@emory.edu
_publ_contact_author_name        'Cora E. MacBeth'
_publ_contact_author_phone       404-727-7033
_publ_section_title
;
 Transition Metal Complexes Supported by a Neutral Tetraamine Ligand
 Containing N,N-dimethylaniline Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7521
_journal_page_last               7529
_journal_paper_doi               10.1021/ic1008347
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C50 H53 B Br Co N5'
_chemical_formula_weight         873.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.2380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5584(3)
_cell_length_b                   18.1423(5)
_cell_length_c                   19.2187(5)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.16
_cell_volume                     4352.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34427
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.7736
_exptl_absorpt_correction_T_min  0.5939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+2.7821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                6838
_reflns_number_total             8558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1008347_si_001.cif
_cod_data_source_block           lc_2_083s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316328
loop_
_symmetry_equiv_pos_as_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'
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
B1 B 0.7241(2) 0.64457(15) 0.12931(14) 0.0236(6) Uani 1 1 d . . .
Br1 Br 1.073857(19) 0.138601(15) 1.065501(14) 0.03549(9) Uani 1 1 d . . .
C1 C 0.73474(17) 0.29271(13) 0.97693(12) 0.0238(5) Uani 1 1 d . . .
C2 C 0.66962(18) 0.33761(14) 0.93195(13) 0.0296(5) Uani 1 1 d . . .
H2 H 0.6231 0.3163 0.8951 0.036 Uiso 1 1 calc R . .
C3 C 0.67229(19) 0.41333(14) 0.94065(14) 0.0328(6) Uani 1 1 d . . .
H3 H 0.6284 0.4439 0.9093 0.039 Uiso 1 1 calc R . .
C4 C 0.73819(19) 0.44448(14) 0.99443(14) 0.0348(6) Uani 1 1 d . . .
H4 H 0.7384 0.4964 1.0010 0.042 Uiso 1 1 calc R . .
C5 C 0.80429(19) 0.40017(14) 1.03901(13) 0.0322(6) Uani 1 1 d . . .
H5 H 0.8493 0.4218 1.0764 0.039 Uiso 1 1 calc R . .
C6 C 0.80536(17) 0.32434(13) 1.02942(12) 0.0245(5) Uani 1 1 d . . .
C7 C 0.8397(2) 0.25829(15) 1.13900(13) 0.0380(6) Uani 1 1 d . . .
H7A H 0.8356 0.3034 1.1666 0.057 Uiso 1 1 calc R . .
H7B H 0.8882 0.2232 1.1650 0.057 Uiso 1 1 calc R . .
H7C H 0.7682 0.2364 1.1300 0.057 Uiso 1 1 calc R . .
C8 C 0.98655(19) 0.31376(15) 1.08756(15) 0.0375(6) Uani 1 1 d . . .
H8A H 1.0133 0.3296 1.0439 0.056 Uiso 1 1 calc R . .
H8B H 1.0377 0.2794 1.1122 0.056 Uiso 1 1 calc R . .
H8C H 0.9781 0.3568 1.1172 0.056 Uiso 1 1 calc R . .
C9 C 0.72165(18) 0.18772(13) 0.89767(12) 0.0249(5) Uani 1 1 d . . .
C10 C 0.62175(19) 0.17830(14) 0.85964(13) 0.0308(6) Uani 1 1 d . . .
H10 H 0.5585 0.1847 0.8820 0.037 Uiso 1 1 calc R . .
C11 C 0.6142(2) 0.15975(15) 0.78958(14) 0.0385(6) Uani 1 1 d . . .
H11 H 0.5459 0.1540 0.7637 0.046 Uiso 1 1 calc R . .
C12 C 0.7062(2) 0.14961(15) 0.75724(14) 0.0400(7) Uani 1 1 d . . .
H12 H 0.7010 0.1377 0.7089 0.048 Uiso 1 1 calc R . .
C13 C 0.8051(2) 0.15678(15) 0.79496(13) 0.0360(6) Uani 1 1 d . . .
H13 H 0.8680 0.1493 0.7725 0.043 Uiso 1 1 calc R . .
C14 C 0.81396(19) 0.17492(13) 0.86560(12) 0.0264(5) Uani 1 1 d . . .
C15 C 0.9928(2) 0.12203(16) 0.88817(14) 0.0429(7) Uani 1 1 d . . .
H15A H 0.9587 0.0736 0.8900 0.064 Uiso 1 1 calc R . .
H15B H 1.0584 0.1230 0.9209 0.064 Uiso 1 1 calc R . .
H15C H 1.0108 0.1313 0.8406 0.064 Uiso 1 1 calc R . .
C16 C 0.9666(2) 0.25377(15) 0.89741(13) 0.0369(6) Uani 1 1 d . . .
H16A H 0.9805 0.2586 0.8484 0.055 Uiso 1 1 calc R . .
H16B H 1.0342 0.2580 0.9278 0.055 Uiso 1 1 calc R . .
H16C H 0.9175 0.2928 0.9089 0.055 Uiso 1 1 calc R . .
C17 C 0.65732(18) 0.17589(13) 1.01193(12) 0.0253(5) Uani 1 1 d . . .
C18 C 0.55475(19) 0.20359(15) 1.01583(14) 0.0350(6) Uani 1 1 d . . .
H18 H 0.5344 0.2497 0.9951 0.042 Uiso 1 1 calc R . .
C19 C 0.4829(2) 0.16350(17) 1.05001(16) 0.0497(8) Uani 1 1 d . . .
H19 H 0.4125 0.1819 1.0524 0.060 Uiso 1 1 calc R . .
C20 C 0.5126(2) 0.09699(19) 1.08065(18) 0.0580(9) Uani 1 1 d . . .
H20 H 0.4619 0.0688 1.1025 0.070 Uiso 1 1 calc R . .
C21 C 0.6157(2) 0.07115(17) 1.07972(16) 0.0467(7) Uani 1 1 d . . .
H21 H 0.6365 0.0260 1.1023 0.056 Uiso 1 1 calc R . .
C22 C 0.68920(18) 0.11090(14) 1.04601(12) 0.0282(5) Uani 1 1 d . . .
C23 C 0.8423(2) 0.05669(15) 1.11646(13) 0.0378(6) Uani 1 1 d . . .
H23A H 0.8287 0.0921 1.1529 0.057 Uiso 1 1 calc R . .
H23B H 0.9196 0.0483 1.1177 0.057 Uiso 1 1 calc R . .
H23C H 0.8064 0.0100 1.1246 0.057 Uiso 1 1 calc R . .
C24 C 0.8068(2) 0.02686(14) 0.99382(14) 0.0386(6) Uani 1 1 d . . .
H24A H 0.7673 -0.0164 1.0075 0.058 Uiso 1 1 calc R . .
H24B H 0.8821 0.0136 0.9917 0.058 Uiso 1 1 calc R . .
H24C H 0.7756 0.0441 0.9477 0.058 Uiso 1 1 calc R . .
C25 C 0.75057(17) 0.72738(13) 0.16066(12) 0.0265(5) Uani 1 1 d . . .
C26 C 0.82311(18) 0.74194(15) 0.21968(13) 0.0316(6) Uani 1 1 d . . .
H26 H 0.8657 0.7026 0.2400 0.038 Uiso 1 1 calc R . .
C27 C 0.8353(2) 0.81167(16) 0.24971(14) 0.0389(7) Uani 1 1 d . . .
H27 H 0.8860 0.8191 0.2895 0.047 Uiso 1 1 calc R . .
C28 C 0.7740(2) 0.87014(16) 0.22205(16) 0.0456(8) Uani 1 1 d . . .
H28 H 0.7812 0.9176 0.2429 0.055 Uiso 1 1 calc R . .
C29 C 0.7029(2) 0.85828(15) 0.16418(16) 0.0444(7) Uani 1 1 d . . .
H29 H 0.6603 0.8979 0.1445 0.053 Uiso 1 1 calc R . .
C30 C 0.6925(2) 0.78900(14) 0.13392(14) 0.0363(6) Uani 1 1 d . . .
H30 H 0.6436 0.7830 0.0930 0.044 Uiso 1 1 calc R . .
C31 C 0.62835(17) 0.60937(13) 0.17189(11) 0.0234(5) Uani 1 1 d . . .
C32 C 0.55706(18) 0.65348(14) 0.20492(12) 0.0270(5) Uani 1 1 d . . .
H32 H 0.5654 0.7055 0.2039 0.032 Uiso 1 1 calc R . .
C33 C 0.47470(19) 0.62409(15) 0.23917(13) 0.0329(6) Uani 1 1 d . . .
H33 H 0.4285 0.6561 0.2610 0.040 Uiso 1 1 calc R . .
C34 C 0.45964(19) 0.54905(15) 0.24170(13) 0.0342(6) Uani 1 1 d . . .
H34 H 0.4036 0.5289 0.2652 0.041 Uiso 1 1 calc R . .
C35 C 0.52774(18) 0.50361(15) 0.20943(12) 0.0313(6) Uani 1 1 d . . .
H35 H 0.5185 0.4517 0.2107 0.038 Uiso 1 1 calc R . .
C36 C 0.60976(18) 0.53346(13) 0.17511(12) 0.0275(5) Uani 1 1 d . . .
H36 H 0.6550 0.5010 0.1530 0.033 Uiso 1 1 calc R . .
C37 C 0.68236(17) 0.64895(13) 0.04547(12) 0.0246(5) Uani 1 1 d . . .
C38 C 0.59487(17) 0.60880(13) 0.01417(12) 0.0260(5) Uani 1 1 d . . .
H38 H 0.5555 0.5791 0.0430 0.031 Uiso 1 1 calc R . .
C39 C 0.56311(19) 0.61055(15) -0.05739(13) 0.0345(6) Uani 1 1 d . . .
H39 H 0.5027 0.5828 -0.0764 0.041 Uiso 1 1 calc R . .
C40 C 0.6193(2) 0.65266(16) -0.10101(14) 0.0403(7) Uani 1 1 d . . .
H40 H 0.5985 0.6536 -0.1500 0.048 Uiso 1 1 calc R . .
C41 C 0.7061(2) 0.69327(15) -0.07228(13) 0.0358(6) Uani 1 1 d . . .
H41 H 0.7457 0.7222 -0.1016 0.043 Uiso 1 1 calc R . .
C42 C 0.73538(18) 0.69197(14) -0.00106(13) 0.0304(6) Uani 1 1 d . . .
H42 H 0.7942 0.7215 0.0175 0.036 Uiso 1 1 calc R . .
C43 C 0.83233(17) 0.59230(13) 0.14193(12) 0.0252(5) Uani 1 1 d . . .
C44 C 0.90291(17) 0.58164(13) 0.09139(13) 0.0278(5) Uani 1 1 d . . .
H44 H 0.8855 0.6029 0.0464 0.033 Uiso 1 1 calc R . .
C45 C 0.99767(19) 0.54129(14) 0.10369(15) 0.0360(6) Uani 1 1 d . . .
H45 H 1.0436 0.5362 0.0678 0.043 Uiso 1 1 calc R . .
C46 C 1.0244(2) 0.50885(15) 0.16811(15) 0.0401(7) Uani 1 1 d . . .
H46 H 1.0889 0.4814 0.1770 0.048 Uiso 1 1 calc R . .
C47 C 0.9565(2) 0.51662(15) 0.21949(15) 0.0391(6) Uani 1 1 d . . .
H47 H 0.9736 0.4939 0.2639 0.047 Uiso 1 1 calc R . .
C48 C 0.86333(19) 0.55769(14) 0.20617(13) 0.0329(6) Uani 1 1 d . . .
H48 H 0.8182 0.5626 0.2425 0.039 Uiso 1 1 calc R . .
C1S C 0.1762(3) 0.6473(2) 0.2663(2) 0.0825(12) Uiso 1 1 d . . .
H1S1 H 0.2022 0.6440 0.2202 0.124 Uiso 1 1 calc R . .
H1S2 H 0.2135 0.6875 0.2930 0.124 Uiso 1 1 calc R . .
H1S3 H 0.0990 0.6571 0.2607 0.124 Uiso 1 1 calc R . .
C2S C 0.1969(2) 0.57868(18) 0.30334(16) 0.0489(7) Uiso 1 1 d . . .
Co1 Co 0.89621(2) 0.175105(17) 1.016721(15) 0.02276(9) Uani 1 1 d . . .
N1 N 0.73451(14) 0.21211(10) 0.97079(9) 0.0214(4) Uani 1 1 d . . .
N2 N 0.88073(14) 0.27638(11) 1.07128(10) 0.0256(4) Uani 1 1 d . . .
N3 N 0.91727(15) 0.18041(11) 0.90814(10) 0.0282(5) Uani 1 1 d . . .
N4 N 0.80000(15) 0.08666(11) 1.04636(10) 0.0274(4) Uani 1 1 d . . .
N1S N 0.2109(2) 0.52527(16) 0.33179(15) 0.0609(7) Uiso 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'
B B 0.0013 0.0007 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 B1 C37 110.29(19) . . ?
C25 B1 C43 109.94(19) . . ?
C37 B1 C43 109.96(18) . . ?
C25 B1 C31 107.54(18) . . ?
C37 B1 C31 109.43(18) . . ?
C43 B1 C31 109.64(19) . . ?
C2 C1 C6 119.7(2) . . ?
C2 C1 N1 122.6(2) . . ?
C6 C1 N1 117.7(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 N2 122.1(2) . . ?
C1 C6 N2 118.5(2) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 119.6(2) . . ?
C14 C9 N1 117.7(2) . . ?
C10 C9 N1 122.7(2) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 119.4(2) . . ?
C13 C14 N3 122.4(2) . . ?
C9 C14 N3 118.3(2) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.2(2) . . ?
C22 C17 N1 117.42(19) . . ?
C18 C17 N1 122.4(2) . . ?
C19 C18 C17 119.5(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 119.4(2) . . ?
C21 C22 N4 121.6(2) . . ?
C17 C22 N4 119.0(2) . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 114.4(2) . . ?
C26 C25 B1 124.0(2) . . ?
C30 C25 B1 121.3(2) . . ?
C27 C26 C25 122.7(3) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 118.7(3) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 123.2(3) . . ?
C29 C30 H30 118.4 . . ?
C25 C30 H30 118.4 . . ?
C36 C31 C32 115.1(2) . . ?
C36 C31 B1 122.4(2) . . ?
C32 C31 B1 122.5(2) . . ?
C33 C32 C31 122.6(2) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 118.7(2) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 122.7(2) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
C38 C37 C42 114.8(2) . . ?
C38 C37 B1 123.3(2) . . ?
C42 C37 B1 121.9(2) . . ?
C39 C38 C37 122.8(2) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 119.0(2) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 123.1(2) . . ?
C41 C42 H42 118.4 . . ?
C37 C42 H42 118.4 . . ?
C44 C43 C48 114.4(2) . . ?
C44 C43 B1 123.4(2) . . ?
C48 C43 B1 122.1(2) . . ?
C45 C44 C43 123.3(2) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 119.3(2) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 119.8(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 123.4(2) . . ?
C47 C48 H48 118.3 . . ?
C43 C48 H48 118.3 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 178.7(4) . . ?
N4 Co1 N3 115.53(8) . . ?
N4 Co1 N2 115.71(7) . . ?
N3 Co1 N2 117.97(8) . . ?
N4 Co1 N1 79.24(7) . . ?
N3 Co1 N1 78.67(7) . . ?
N2 Co1 N1 78.90(7) . . ?
N4 Co1 Br1 102.54(5) . . ?
N3 Co1 Br1 100.63(5) . . ?
N2 Co1 Br1 100.07(5) . . ?
N1 Co1 Br1 178.22(5) . . ?
C9 N1 C1 112.16(17) . . ?
C9 N1 C17 111.73(17) . . ?
C1 N1 C17 113.44(16) . . ?
C9 N1 Co1 106.84(12) . . ?
C1 N1 Co1 105.94(13) . . ?
C17 N1 Co1 106.14(13) . . ?
C6 N2 C7 110.34(17) . . ?
C6 N2 C8 110.68(19) . . ?
C7 N2 C8 107.57(19) . . ?
C6 N2 Co1 109.29(13) . . ?
C7 N2 Co1 107.37(15) . . ?
C8 N2 Co1 111.53(14) . . ?
C14 N3 C16 109.91(19) . . ?
C14 N3 C15 110.92(19) . . ?
C16 N3 C15 108.11(19) . . ?
C14 N3 Co1 110.34(13) . . ?
C16 N3 Co1 105.84(14) . . ?
C15 N3 Co1 111.57(15) . . ?
C22 N4 C24 109.96(19) . . ?
C22 N4 C23 111.06(18) . . ?
C24 N4 C23 107.72(19) . . ?
C22 N4 Co1 109.96(14) . . ?
C24 N4 Co1 106.97(14) . . ?
C23 N4 Co1 111.06(15) . . ?
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
B1 C25 1.639(4) . ?
B1 C37 1.641(4) . ?
B1 C43 1.654(3) . ?
B1 C31 1.654(3) . ?
Br1 Co1 2.4167(4) . ?
C1 C2 1.388(3) . ?
C1 C6 1.393(3) . ?
C1 N1 1.467(3) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 N2 1.461(3) . ?
C7 N2 1.488(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.494(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.390(3) . ?
C9 C10 1.392(3) . ?
C9 N1 1.465(3) . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 N3 1.460(3) . ?
C15 N3 1.500(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.492(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.386(3) . ?
C17 C18 1.392(3) . ?
C17 N1 1.471(3) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 N4 1.459(3) . ?
C23 N4 1.496(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N4 1.491(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.401(3) . ?
C25 C30 1.401(4) . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.399(3) . ?
C31 C32 1.403(3) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.399(3) . ?
C37 C42 1.408(3) . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.398(3) . ?
C43 C48 1.402(3) . ?
C44 C45 1.395(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C1S C2S 1.443(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.117(4) . ?
Co1 N4 2.123(2) . ?
Co1 N3 2.1339(19) . ?
Co1 N2 2.1348(19) . ?
Co1 N1 2.2280(18) . ?
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
C6 C1 C2 C3 -2.1(3) . . . . ?
N1 C1 C2 C3 179.3(2) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 -3.7(3) . . . . ?
C4 C5 C6 N2 174.4(2) . . . . ?
C2 C1 C6 C5 4.4(3) . . . . ?
N1 C1 C6 C5 -176.93(19) . . . . ?
C2 C1 C6 N2 -173.71(19) . . . . ?
N1 C1 C6 N2 5.0(3) . . . . ?
C14 C9 C10 C11 -3.0(4) . . . . ?
N1 C9 C10 C11 175.9(2) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C9 -1.7(4) . . . . ?
C12 C13 C14 N3 177.7(2) . . . . ?
C10 C9 C14 C13 3.5(3) . . . . ?
N1 C9 C14 C13 -175.5(2) . . . . ?
C10 C9 C14 N3 -175.9(2) . . . . ?
N1 C9 C14 N3 5.1(3) . . . . ?
C22 C17 C18 C19 -4.2(4) . . . . ?
N1 C17 C18 C19 174.1(2) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C19 C20 C21 2.4(5) . . . . ?
C19 C20 C21 C22 -2.0(5) . . . . ?
C20 C21 C22 C17 -1.5(4) . . . . ?
C20 C21 C22 N4 177.6(3) . . . . ?
C18 C17 C22 C21 4.6(4) . . . . ?
N1 C17 C22 C21 -173.8(2) . . . . ?
C18 C17 C22 N4 -174.5(2) . . . . ?
N1 C17 C22 N4 7.2(3) . . . . ?
C37 B1 C25 C26 -154.5(2) . . . . ?
C43 B1 C25 C26 -33.1(3) . . . . ?
C31 B1 C25 C26 86.2(2) . . . . ?
C37 B1 C25 C30 32.4(3) . . . . ?
C43 B1 C25 C30 153.8(2) . . . . ?
C31 B1 C25 C30 -86.9(3) . . . . ?
C30 C25 C26 C27 0.8(3) . . . . ?
B1 C25 C26 C27 -172.7(2) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C25 1.5(4) . . . . ?
C26 C25 C30 C29 -1.9(3) . . . . ?
B1 C25 C30 C29 171.8(2) . . . . ?
C25 B1 C31 C36 -159.2(2) . . . . ?
C37 B1 C31 C36 81.0(3) . . . . ?
C43 B1 C31 C36 -39.6(3) . . . . ?
C25 B1 C31 C32 23.6(3) . . . . ?
C37 B1 C31 C32 -96.2(2) . . . . ?
C43 B1 C31 C32 143.1(2) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?
B1 C31 C32 C33 178.2(2) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C31 0.6(4) . . . . ?
C32 C31 C36 C35 -1.0(3) . . . . ?
B1 C31 C36 C35 -178.4(2) . . . . ?
C25 B1 C37 C38 -136.0(2) . . . . ?
C43 B1 C37 C38 102.6(2) . . . . ?
C31 B1 C37 C38 -17.9(3) . . . . ?
C25 B1 C37 C42 46.4(3) . . . . ?
C43 B1 C37 C42 -75.0(3) . . . . ?
C31 B1 C37 C42 164.6(2) . . . . ?
C42 C37 C38 C39 0.6(3) . . . . ?
B1 C37 C38 C39 -177.2(2) . . . . ?
C37 C38 C39 C40 0.7(4) . . . . ?
C38 C39 C40 C41 -0.8(4) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
C40 C41 C42 C37 1.7(4) . . . . ?
C38 C37 C42 C41 -1.8(3) . . . . ?
B1 C37 C42 C41 176.0(2) . . . . ?
C25 B1 C43 C44 -95.5(3) . . . . ?
C37 B1 C43 C44 26.1(3) . . . . ?
C31 B1 C43 C44 146.4(2) . . . . ?
C25 B1 C43 C48 81.3(3) . . . . ?
C37 B1 C43 C48 -157.1(2) . . . . ?
C31 B1 C43 C48 -36.7(3) . . . . ?
C48 C43 C44 C45 -1.3(3) . . . . ?
B1 C43 C44 C45 175.8(2) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C44 C45 C46 C47 0.2(4) . . . . ?
C45 C46 C47 C48 -0.9(4) . . . . ?
C46 C47 C48 C43 0.5(4) . . . . ?
C44 C43 C48 C47 0.5(4) . . . . ?
B1 C43 C48 C47 -176.6(2) . . . . ?
C14 C9 N1 C1 92.2(2) . . . . ?
C10 C9 N1 C1 -86.7(3) . . . . ?
C14 C9 N1 C17 -139.1(2) . . . . ?
C10 C9 N1 C17 42.0(3) . . . . ?
C14 C9 N1 Co1 -23.4(2) . . . . ?
C10 C9 N1 Co1 157.66(19) . . . . ?
C2 C1 N1 C9 37.4(3) . . . . ?
C6 C1 N1 C9 -141.20(19) . . . . ?
C2 C1 N1 C17 -90.3(2) . . . . ?
C6 C1 N1 C17 91.0(2) . . . . ?
C2 C1 N1 Co1 153.64(18) . . . . ?
C6 C1 N1 Co1 -25.0(2) . . . . ?
C22 C17 N1 C9 91.5(2) . . . . ?
C18 C17 N1 C9 -86.8(3) . . . . ?
C22 C17 N1 C1 -140.5(2) . . . . ?
C18 C17 N1 C1 41.2(3) . . . . ?
C22 C17 N1 Co1 -24.6(2) . . . . ?
C18 C17 N1 Co1 157.1(2) . . . . ?
N4 Co1 N1 C9 -94.67(14) . . . . ?
N3 Co1 N1 C9 24.38(13) . . . . ?
N2 Co1 N1 C9 146.17(14) . . . . ?
Br1 Co1 N1 C9 91.2(15) . . . . ?
N4 Co1 N1 C1 145.58(14) . . . . ?
N3 Co1 N1 C1 -95.37(13) . . . . ?
N2 Co1 N1 C1 26.42(13) . . . . ?
Br1 Co1 N1 C1 -28.6(16) . . . . ?
N4 Co1 N1 C17 24.69(13) . . . . ?
N3 Co1 N1 C17 143.74(14) . . . . ?
N2 Co1 N1 C17 -94.47(14) . . . . ?
Br1 Co1 N1 C17 -149.5(15) . . . . ?
C5 C6 N2 C7 83.4(3) . . . . ?
C1 C6 N2 C7 -98.6(2) . . . . ?
C5 C6 N2 C8 -35.6(3) . . . . ?
C1 C6 N2 C8 142.5(2) . . . . ?
C5 C6 N2 Co1 -158.80(18) . . . . ?
C1 C6 N2 Co1 19.3(2) . . . . ?
N4 Co1 N2 C6 -96.82(14) . . . . ?
N3 Co1 N2 C6 46.06(16) . . . . ?
N1 Co1 N2 C6 -24.62(13) . . . . ?
Br1 Co1 N2 C6 153.90(13) . . . . ?
N4 Co1 N2 C7 22.87(17) . . . . ?
N3 Co1 N2 C7 165.75(14) . . . . ?
N1 Co1 N2 C7 95.08(15) . . . . ?
Br1 Co1 N2 C7 -86.41(14) . . . . ?
N4 Co1 N2 C8 140.47(15) . . . . ?
N3 Co1 N2 C8 -76.65(17) . . . . ?
N1 Co1 N2 C8 -147.32(16) . . . . ?
Br1 Co1 N2 C8 31.19(16) . . . . ?
C13 C14 N3 C16 81.6(3) . . . . ?
C9 C14 N3 C16 -99.0(2) . . . . ?
C13 C14 N3 C15 -37.9(3) . . . . ?
C9 C14 N3 C15 141.5(2) . . . . ?
C13 C14 N3 Co1 -162.03(19) . . . . ?
C9 C14 N3 Co1 17.3(3) . . . . ?
N4 Co1 N3 C14 49.63(17) . . . . ?
N2 Co1 N3 C14 -93.32(16) . . . . ?
N1 Co1 N3 C14 -22.51(15) . . . . ?
Br1 Co1 N3 C14 159.16(14) . . . . ?
N4 Co1 N3 C16 168.48(14) . . . . ?
N2 Co1 N3 C16 25.54(17) . . . . ?
N1 Co1 N3 C16 96.35(15) . . . . ?
Br1 Co1 N3 C16 -81.98(14) . . . . ?
N4 Co1 N3 C15 -74.16(18) . . . . ?
N2 Co1 N3 C15 142.90(16) . . . . ?
N1 Co1 N3 C15 -146.29(18) . . . . ?
Br1 Co1 N3 C15 35.38(17) . . . . ?
C21 C22 N4 C24 79.1(3) . . . . ?
C17 C22 N4 C24 -101.8(3) . . . . ?
C21 C22 N4 C23 -40.0(3) . . . . ?
C17 C22 N4 C23 139.1(2) . . . . ?
C21 C22 N4 Co1 -163.3(2) . . . . ?
C17 C22 N4 Co1 15.7(3) . . . . ?
N3 Co1 N4 C22 -93.67(15) . . . . ?
N2 Co1 N4 C22 50.12(17) . . . . ?
N1 Co1 N4 C22 -21.88(14) . . . . ?
Br1 Co1 N4 C22 157.93(14) . . . . ?
N3 Co1 N4 C24 25.70(17) . . . . ?
N2 Co1 N4 C24 169.50(14) . . . . ?
N1 Co1 N4 C24 97.49(16) . . . . ?
Br1 Co1 N4 C24 -82.69(15) . . . . ?
N3 Co1 N4 C23 143.00(15) . . . . ?
N2 Co1 N4 C23 -73.21(16) . . . . ?
N1 Co1 N4 C23 -145.21(16) . . . . ?
Br1 Co1 N4 C23 34.60(15) . . . . ?
