#------------------------------------------------------------------------------
#$Date: 2017-07-12 20:06:20 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198676 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/08/7000866.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_7000866
loop_
_publ_author_name
'Ehrhart, Jérôme'
'Planeix, Jean-Marc'
'Kyritsakas-Gruber, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Synthesis and structural studies of metallamacrotricycles based on a
 metacyclophane in 1,3-alternate conformation bearing four imidazolyl
 units
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2552
_journal_page_last               2557
_journal_paper_doi               10.1039/b816053h
_journal_year                    2009
_chemical_formula_moiety
'2(C56 H64 Br4 CO2 N8), 3.60(C2 H4 Cl2), C H3 OH'
_chemical_formula_sum            'C120.2 H146.4 Br8 Cl7.2 Co4 N16 O'
_chemical_formula_weight         2951.68
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.952(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.0347(10)
_cell_length_b                   20.1741(9)
_cell_length_c                   15.5101(6)
_cell_measurement_reflns_used    6270
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.21
_cell_volume                     7051.4(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1026
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70499
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    2.910
_exptl_absorpt_correction_T_max  0.7596
_exptl_absorpt_correction_T_min  0.5937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2986
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.814
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         16208
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.1096
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1857P)²+73.1702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2860
_refine_ls_wR_factor_ref         0.3037
_reflns_number_gt                8650
_reflns_number_total             16208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816053h.txt
_cod_data_source_block           e1445a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C120.20 H146.40 Br8 Cl7.20 Co4 N16 O'
_cod_database_code               7000866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_attached_hydrogens
Co1 Co 0.98710(6) 0.26044(7) 1.06002(9) 0.0279(3) Uani 1 1 d . . . 0
Br1 Br 1.06600(6) 0.33421(6) 1.12096(8) 0.0411(3) Uani 1 1 d . . . 0
Br2 Br 0.89328(6) 0.30273(8) 0.98541(8) 0.0485(4) Uani 1 1 d . . . 0
Co2 Co 0.55890(9) -0.15166(8) 0.61955(11) 0.0486(5) Uani 1 1 d . . . 0
Br3 Br 0.64510(7) -0.12099(8) 0.56500(10) 0.0578(4) Uani 1 1 d . . . 0
Br4 Br 0.48141(10) -0.21199(8) 0.52759(13) 0.0947(8) Uani 1 1 d . . . 0
C1 C 0.8702(5) -0.0368(5) 0.8219(6) 0.028(2) Uani 1 1 d . . . 0
C2 C 0.9267(5) -0.0084(5) 0.8311(6) 0.028(2) Uani 1 1 d . . . 0
C3 C 0.9307(5) 0.0554(5) 0.7969(6) 0.025(2) Uani 1 1 d . . . 0
C4 C 0.8795(5) 0.0920(5) 0.7610(6) 0.030(2) Uani 1 1 d . . . 0
C5 C 0.8239(4) 0.0642(5) 0.7570(6) 0.024(2) Uani 1 1 d . . . 0
C6 C 0.8183(5) 0.0001(5) 0.7836(6) 0.030(2) Uani 1 1 d . . . 0
C7 C 0.9813(5) -0.0448(5) 0.8748(8) 0.032(2) Uani 1 1 d . . . 0
H7A H 0.9716 -0.0753 0.9189 0.048 Uiso 1 1 calc R . . 0
H7B H 1.0113 -0.0130 0.9037 0.048 Uiso 1 1 calc R . . 0
H7C H 0.9969 -0.0699 0.8306 0.048 Uiso 1 1 calc R . . 0
C8 C 0.9915(5) 0.0831(5) 0.7929(7) 0.032(2) Uani 1 1 d . . . 0
H8A H 1.0206 0.0463 0.8005 0.039 Uiso 1 1 calc R . . 0
H8B H 0.9898 0.1026 0.7338 0.039 Uiso 1 1 calc R . . 0
N1 N 1.0127(4) 0.1346(4) 0.8610(5) 0.0261(18) Uani 1 1 d . . . 0
C9 C 0.9844(5) 0.1570(5) 0.9222(7) 0.029(2) Uani 1 1 d . . . 0
H9 H 0.9465 0.1419 0.9285 0.034 Uiso 1 1 calc R . . 0
N2 N 1.0156(4) 0.2029(4) 0.9733(5) 0.0272(18) Uani 1 1 d . . . 0
C10 C 1.0669(5) 0.2087(5) 0.9415(7) 0.033(2) Uani 1 1 d . . . 0
H10 H 1.0990 0.2375 0.9647 0.039 Uiso 1 1 calc R . . 0
C11 C 1.0648(5) 0.1672(5) 0.8723(7) 0.030(2) Uani 1 1 d . . . 0
H11 H 1.0943 0.1621 0.8382 0.036 Uiso 1 1 calc R . . 0
C12 C 0.8853(5) 0.1624(6) 0.7270(8) 0.036(3) Uani 1 1 d . . . 0
H12A H 0.8682 0.1642 0.6637 0.054 Uiso 1 1 calc R . . 0
H12B H 0.9273 0.1748 0.7373 0.054 Uiso 1 1 calc R . . 0
H12C H 0.8642 0.1934 0.7583 0.054 Uiso 1 1 calc R . . 0
C13 C 0.7595(5) -0.0342(5) 0.7638(8) 0.036(3) Uani 1 1 d . . . 0
H13A H 0.7411 -0.0314 0.8152 0.054 Uiso 1 1 calc R . . 0
H13B H 0.7651 -0.0808 0.7499 0.054 Uiso 1 1 calc R . . 0
H13C H 0.7338 -0.0128 0.7132 0.054 Uiso 1 1 calc R . . 0
C14 C 0.7702(5) 0.1055(5) 0.7141(7) 0.034(2) Uani 1 1 d . . . 0
H14A H 0.7553 0.0875 0.6542 0.041 Uiso 1 1 calc R . . 0
H14B H 0.7845 0.1511 0.7068 0.041 Uiso 1 1 calc R . . 0
C15 C 0.7172(5) 0.1110(5) 0.7594(7) 0.032(2) Uani 1 1 d . . . 0
C16 C 0.6587(5) 0.1059(5) 0.7088(8) 0.036(3) Uani 1 1 d . . . 0
C17 C 0.6108(5) 0.1113(5) 0.7490(8) 0.039(3) Uani 1 1 d . . . 0
C18 C 0.6186(5) 0.1180(6) 0.8408(8) 0.040(3) Uani 1 1 d . . . 0
C19 C 0.6757(5) 0.1267(5) 0.8912(7) 0.035(3) Uani 1 1 d . . . 0
C20 C 0.7256(5) 0.1260(5) 0.8507(7) 0.033(2) Uani 1 1 d . . . 0
C21 C 0.6507(6) 0.0976(7) 0.6105(8) 0.048(3) Uani 1 1 d . . . 0
H21A H 0.6084 0.1000 0.5832 0.072 Uiso 1 1 calc R . . 0
H21B H 0.6665 0.0545 0.5975 0.072 Uiso 1 1 calc R . . 0
H21C H 0.6720 0.1330 0.5868 0.072 Uiso 1 1 calc R . . 0
C22 C 0.5487(5) 0.1117(6) 0.6921(10) 0.048(3) Uani 1 1 d . . . 0
H22A H 0.5212 0.1322 0.7256 0.057 Uiso 1 1 calc R . . 0
H22B H 0.5486 0.1393 0.6393 0.057 Uiso 1 1 calc R . . 0
N3 N 0.5270(4) 0.0449(5) 0.6636(6) 0.038(2) Uani 1 1 d . . . 0
C23 C 0.5577(6) -0.0128(6) 0.6782(8) 0.046(3) Uani 1 1 d . . . 0
H23 H 0.5973 -0.0168 0.7110 0.055 Uiso 1 1 calc R . . 0
N4 N 0.5247(5) -0.0633(5) 0.6399(6) 0.044(3) Uani 1 1 d . . . 0
C24 C 0.4710(6) -0.0362(8) 0.6005(9) 0.055(4) Uani 1 1 d . . . 0
H24 H 0.4383 -0.0602 0.5678 0.066 Uiso 1 1 calc R . . 0
C25 C 0.4719(6) 0.0305(8) 0.6156(9) 0.056(4) Uani 1 1 d . . . 0
H25 H 0.4403 0.0609 0.5964 0.067 Uiso 1 1 calc R . . 0
C26 C 0.5655(6) 0.1163(7) 0.8827(9) 0.050(3) Uani 1 1 d . . . 0
H26A H 0.5753 0.0918 0.9384 0.075 Uiso 1 1 calc R . . 0
H26B H 0.5325 0.0942 0.8430 0.075 Uiso 1 1 calc R . . 0
H26C H 0.5539 0.1616 0.8942 0.075 Uiso 1 1 calc R . . 0
C27 C 0.7858(5) 0.1437(6) 0.9018(8) 0.039(3) Uani 1 1 d . . . 0
H27A H 0.7820 0.1712 0.9524 0.059 Uiso 1 1 calc R . . 0
H27B H 0.8073 0.1684 0.8638 0.059 Uiso 1 1 calc R . . 0
H27C H 0.8077 0.1032 0.9226 0.059 Uiso 1 1 calc R . . 0
C28 C 0.6843(6) 0.1449(6) 0.9890(7) 0.040(3) Uani 1 1 d . . . 0
H28A H 0.6452 0.1409 1.0055 0.048 Uiso 1 1 calc R . . 0
H28B H 0.6957 0.1922 0.9949 0.048 Uiso 1 1 calc R . . 0
C29 C 0.7292(5) 0.1061(6) 1.0572(7) 0.035(3) Uani 1 1 d . . . 0
C30 C 0.7671(5) 0.1415(6) 1.1243(8) 0.037(3) Uani 1 1 d . . . 0
C31 C 0.8089(5) 0.1056(6) 1.1865(7) 0.033(2) Uani 1 1 d . . . 0
C32 C 0.8139(5) 0.0374(6) 1.1826(7) 0.034(2) Uani 1 1 d . . . 0
C33 C 0.7734(5) 0.0014(5) 1.1180(7) 0.034(2) Uani 1 1 d . . . 0
C34 C 0.7312(5) 0.0372(6) 1.0570(7) 0.037(3) Uani 1 1 d . . . 0
C35 C 0.7623(6) 0.2162(6) 1.1289(9) 0.046(3) Uani 1 1 d . . . 0
H35A H 0.7878 0.2323 1.1834 0.069 Uiso 1 1 calc R . . 0
H35B H 0.7210 0.2285 1.1282 0.069 Uiso 1 1 calc R . . 0
H35C H 0.7748 0.2361 1.0781 0.069 Uiso 1 1 calc R . . 0
C36 C 0.8485(5) 0.1427(6) 1.2610(7) 0.036(3) Uani 1 1 d . . . 0
H36A H 0.8272 0.1821 1.2766 0.044 Uiso 1 1 calc R . . 0
H36B H 0.8580 0.1137 1.3136 0.044 Uiso 1 1 calc R . . 0
N5 N 0.9042(4) 0.1638(4) 1.2358(5) 0.0281(19) Uani 1 1 d . . . 0
C37 C 0.9103(5) 0.1852(5) 1.1569(6) 0.028(2) Uani 1 1 d . . . 0
H37 H 0.8792 0.1844 1.1061 0.033 Uiso 1 1 calc R . . 0
N6 N 0.9645(4) 0.2078(4) 1.1567(5) 0.0283(19) Uani 1 1 d . . . 0
C38 C 0.9948(5) 0.2006(5) 1.2449(7) 0.032(2) Uani 1 1 d . . . 0
H38 H 1.0350 0.2126 1.2670 0.038 Uiso 1 1 calc R . . 0
C39 C 0.9589(5) 0.1744(5) 1.2927(7) 0.030(2) Uani 1 1 d . . . 0
H39 H 0.9685 0.1648 1.3539 0.036 Uiso 1 1 calc R . . 0
C40 C 0.8616(5) 0.0019(6) 1.2477(7) 0.040(3) Uani 1 1 d . . . 0
H40A H 0.8488 -0.0032 1.3037 0.060 Uiso 1 1 calc R . . 0
H40B H 0.8983 0.0278 1.2571 0.060 Uiso 1 1 calc R . . 0
H40C H 0.8685 -0.0419 1.2244 0.060 Uiso 1 1 calc R . . 0
C41 C 0.6843(5) -0.0023(6) 0.9936(8) 0.043(3) Uani 1 1 d . . . 0
H41A H 0.6502 0.0263 0.9707 0.064 Uiso 1 1 calc R . . 0
H41B H 0.6713 -0.0399 1.0249 0.064 Uiso 1 1 calc R . . 0
H41C H 0.7011 -0.0186 0.9446 0.064 Uiso 1 1 calc R . . 0
C42 C 0.7739(6) -0.0738(5) 1.1164(7) 0.039(3) Uani 1 1 d . . . 0
H42A H 0.7375 -0.0891 1.1349 0.046 Uiso 1 1 calc R . . 0
H42B H 0.8080 -0.0885 1.1623 0.046 Uiso 1 1 calc R . . 0
C43 C 0.7775(5) -0.1106(5) 1.0321(7) 0.031(2) Uani 1 1 d . . . 0
C44 C 0.7388(5) -0.1658(5) 1.0073(8) 0.037(3) Uani 1 1 d . . . 0
C45 C 0.7444(5) -0.2035(5) 0.9309(7) 0.036(3) Uani 1 1 d . . . 0
C46 C 0.7824(5) -0.1842(5) 0.8798(7) 0.034(3) Uani 1 1 d . . . 0
C47 C 0.8204(5) -0.1287(5) 0.9036(7) 0.031(2) Uani 1 1 d . . . 0
C48 C 0.8177(5) -0.0946(5) 0.9816(6) 0.028(2) Uani 1 1 d . . . 0
C49 C 0.6929(7) -0.1859(7) 1.0607(10) 0.061(4) Uani 1 1 d . . . 0
H49A H 0.7131 -0.2055 1.1167 0.092 Uiso 1 1 calc R . . 0
H49B H 0.6656 -0.2185 1.0273 0.092 Uiso 1 1 calc R . . 0
H49C H 0.6705 -0.1468 1.0722 0.092 Uiso 1 1 calc R . . 0
C50 C 0.7037(6) -0.2632(6) 0.9076(8) 0.042(3) Uani 1 1 d . . . 0
H50A H 0.7256 -0.2988 0.8838 0.050 Uiso 1 1 calc R . . 0
H50B H 0.6927 -0.2803 0.9619 0.050 Uiso 1 1 calc R . . 0
N7 N 0.6501(5) -0.2477(5) 0.8435(7) 0.053(3) Uani 1 1 d D . . 0
C51 C 0.6419(6) -0.2050(6) 0.7759(7) 0.043(3) Uani 1 1 d D . . 0
H51 H 0.6725 -0.1773 0.7632 0.052 Uiso 1 1 calc R . . 0
N8 N 0.5883(5) -0.2051(5) 0.7296(8) 0.065(4) Uani 1 1 d D . . 0
C52 C 0.5540(7) -0.2431(6) 0.7781(9) 0.051 Uani 1 1 d D . . 0
H52 H 0.5121 -0.2488 0.7640 0.061 Uiso 1 1 calc R . . 0
C53 C 0.5932(6) -0.2706(6) 0.8506(9) 0.051 Uani 1 1 d D . . 0
H53 H 0.5837 -0.2986 0.8950 0.061 Uiso 1 1 calc R . . 0
C54 C 0.7900(6) -0.2240(6) 0.7973(8) 0.047(3) Uani 1 1 d . . . 0
H54A H 0.8299 -0.2432 0.8076 0.070 Uiso 1 1 calc R . . 0
H54B H 0.7844 -0.1943 0.7462 0.070 Uiso 1 1 calc R . . 0
H54C H 0.7604 -0.2596 0.7861 0.070 Uiso 1 1 calc R . . 0
C55 C 0.8632(5) -0.0411(6) 1.0131(7) 0.035(3) Uani 1 1 d . . . 0
H55A H 0.8483 0.0015 0.9873 0.052 Uiso 1 1 calc R . . 0
H55B H 0.9003 -0.0521 0.9949 0.052 Uiso 1 1 calc R . . 0
H55C H 0.8704 -0.0381 1.0775 0.052 Uiso 1 1 calc R . . 0
C56 C 0.8640(5) -0.1106(5) 0.8458(8) 0.030(2) Uani 1 1 d . . . 0
H56A H 0.8526 -0.1358 0.7900 0.036 Uiso 1 1 calc R . . 0
H56B H 0.9037 -0.1267 0.8757 0.036 Uiso 1 1 calc R . . 0
C57 C 0.0245(7) 0.9950(13) 0.4859(13) 0.22(2) Uani 1 1 d D . . 0
H57A H 0.0316 0.9466 0.4853 0.267 Uiso 1 1 calc R . . 0
H57B H 0.0577 1.0147 0.5291 0.267 Uiso 1 1 calc R . . 0
Cl1 Cl 0.0273(2) 1.0265(2) 0.3807(2) 0.0639(10) Uani 1 1 d D . . 0
C58 C 0.1732(12) 0.4056(7) 0.9799(13) 0.064 Uani 0.650(6) 1 d PD A 1 0
H58A H 0.1308 0.4132 0.9804 0.077 Uiso 0.650(6) 1 calc PR A 1 0
H58B H 0.1949 0.4002 1.0416 0.077 Uiso 0.650(6) 1 calc PR A 1 0
C59 C 0.1946(12) 0.4574(7) 0.9441(15) 0.071(7) Uani 0.650(6) 1 d PD A 1 0
H59A H 0.1747 0.4610 0.8813 0.086 Uiso 0.650(6) 1 calc PR A 1 0
H59B H 0.2375 0.4511 0.9471 0.086 Uiso 0.650(6) 1 calc PR A 1 0
Cl2 Cl 0.1805(2) 0.3323(3) 0.9193(4) 0.0539(15) Uani 0.650(6) 1 d PD A 1 0
Cl3 Cl 0.1832(4) 0.5320(3) 1.0002(6) 0.095(3) Uani 0.650(6) 1 d PD A 1 0
C60 C 0.347(4) 0.426(3) 0.231(8) 0.133 Uani 0.150(6) 1 d PD A 2 0
H60A H 0.3699 0.3915 0.2065 0.159 Uiso 0.150(6) 1 calc PR A 2 0
H60B H 0.3164 0.4035 0.2565 0.159 Uiso 0.150(6) 1 calc PR A 2 0
C61 C 0.321(3) 0.467(5) 0.166(5) 0.133 Uani 0.150(6) 1 d PD A 2 0
H61A H 0.3454 0.4696 0.1206 0.159 Uiso 0.150(6) 1 calc PR A 2 0
H61B H 0.3185 0.5120 0.1904 0.159 Uiso 0.150(6) 1 calc PR A 2 0
Cl4 Cl 0.2507(18) 0.4389(18) 0.119(4) 0.133 Uani 0.150(6) 1 d PD A 2 0
Cl5 Cl 0.3947(19) 0.4703(18) 0.313(3) 0.133 Uani 0.150(6) 1 d PD A 2 0
Cl7 Cl 0.7230(6) 0.3303(5) 0.9099(11) 0.133 Uani 0.50 1 d PD . . 0
Cl8 Cl 0.5995(6) 0.2856(5) 0.6829(10) 0.133 Uani 0.50 1 d PD . . 0
C63 C 0.6628(13) 0.286(2) 0.7670(19) 0.133 Uani 0.50 1 d PD . . 0
H63A H 0.6771 0.2396 0.7780 0.159 Uiso 0.50 1 calc PR . . 0
H63B H 0.6944 0.3114 0.7473 0.159 Uiso 0.50 1 calc PR . . 0
C62 C 0.6538(12) 0.312(2) 0.8419(17) 0.133 Uani 0.50 1 d PD . . 0
H62A H 0.6321 0.2794 0.8718 0.159 Uiso 0.50 1 calc PR . . 0
H62B H 0.6296 0.3523 0.8296 0.159 Uiso 0.50 1 calc PR . . 0
O1 O 0.5604(9) 0.9109(11) 0.9020(12) 0.095(3) Uani 0.50 1 d PD . . 1
C64 C 0.5455(14) 0.884(2) 0.986(2) 0.095(3) Uani 0.50 1 d PD . . 3
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
N2 Co1 N6 111.9(3) . . ?
N2 Co1 Br1 107.5(2) . . ?
N6 Co1 Br1 109.3(2) . . ?
N2 Co1 Br2 105.8(3) . . ?
N6 Co1 Br2 101.8(3) . . ?
Br1 Co1 Br2 120.49(8) . . ?
N4 Co2 N8 114.7(5) . . ?
N4 Co2 Br4 106.2(3) . . ?
N8 Co2 Br4 108.3(3) . . ?
N4 Co2 Br3 102.0(3) . . ?
N8 Co2 Br3 106.2(4) . . ?
Br4 Co2 Br3 119.67(11) . . ?
C2 C1 C6 120.6(9) . . ?
C2 C1 C56 119.9(9) . . ?
C6 C1 C56 119.3(9) . . ?
C1 C2 C3 117.9(9) . . ?
C1 C2 C7 121.5(9) . . ?
C3 C2 C7 120.6(9) . . ?
C2 C3 C4 121.2(10) . . ?
C2 C3 C8 119.1(9) . . ?
C4 C3 C8 119.6(9) . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 C12 120.3(10) . . ?
C3 C4 C12 120.0(10) . . ?
C6 C5 C4 120.7(9) . . ?
C6 C5 C14 122.0(9) . . ?
C4 C5 C14 117.1(9) . . ?
C5 C6 C1 119.6(10) . . ?
C5 C6 C13 120.7(9) . . ?
C1 C6 C13 119.3(9) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C3 113.3(8) . . ?
N1 C8 H8A 108.9 . . ?
C3 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C3 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 N1 C11 107.1(9) . . ?
C9 N1 C8 127.1(9) . . ?
C11 N1 C8 125.8(9) . . ?
N2 C9 N1 112.1(9) . . ?
N2 C9 H9 123.9 . . ?
N1 C9 H9 123.9 . . ?
C9 N2 C10 104.1(9) . . ?
C9 N2 Co1 126.7(7) . . ?
C10 N2 Co1 128.4(7) . . ?
C11 C10 N2 109.8(9) . . ?
C11 C10 H10 125.1 . . ?
N2 C10 H10 125.1 . . ?
N1 C11 C10 106.9(9) . . ?
N1 C11 H11 126.6 . . ?
C10 C11 H11 126.6 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 C15 119.3(9) . . ?
C5 C14 H14A 107.5 . . ?
C15 C14 H14A 107.5 . . ?
C5 C14 H14B 107.5 . . ?
C15 C14 H14B 107.5 . . ?
H14A C14 H14B 107.0 . . ?
C16 C15 C20 119.0(11) . . ?
C16 C15 C14 119.9(10) . . ?
C20 C15 C14 120.9(9) . . ?
C17 C16 C15 120.1(11) . . ?
C17 C16 C21 121.6(10) . . ?
C15 C16 C21 118.2(12) . . ?
C16 C17 C18 121.2(10) . . ?
C16 C17 C22 118.8(11) . . ?
C18 C17 C22 119.9(12) . . ?
C19 C18 C17 119.3(12) . . ?
C19 C18 C26 121.3(11) . . ?
C17 C18 C26 119.4(11) . . ?
C18 C19 C20 120.4(11) . . ?
C18 C19 C28 119.8(11) . . ?
C20 C19 C28 119.4(10) . . ?
C19 C20 C15 119.2(10) . . ?
C19 C20 C27 120.8(10) . . ?
C15 C20 C27 120.0(11) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C17 113.0(9) . . ?
N3 C22 H22A 109.0 . . ?
C17 C22 H22A 109.0 . . ?
N3 C22 H22B 109.0 . . ?
C17 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 N3 C25 107.6(11) . . ?
C23 N3 C22 127.0(10) . . ?
C25 N3 C22 125.4(11) . . ?
N4 C23 N3 110.6(11) . . ?
N4 C23 H23 124.7 . . ?
N3 C23 H23 124.7 . . ?
C23 N4 C24 105.7(11) . . ?
C23 N4 Co2 122.9(9) . . ?
C24 N4 Co2 129.3(9) . . ?
C25 C24 N4 109.7(11) . . ?
C25 C24 H24 125.1 . . ?
N4 C24 H24 125.1 . . ?
N3 C25 C24 106.4(12) . . ?
N3 C25 H25 126.8 . . ?
C24 C25 H25 126.8 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C28 C29 119.4(9) . . ?
C19 C28 H28A 107.5 . . ?
C29 C28 H28A 107.5 . . ?
C19 C28 H28B 107.5 . . ?
C29 C28 H28B 107.5 . . ?
H28A C28 H28B 107.0 . . ?
C34 C29 C30 119.5(11) . . ?
C34 C29 C28 121.8(10) . . ?
C30 C29 C28 118.6(10) . . ?
C29 C30 C31 118.4(10) . . ?
C29 C30 C35 120.0(11) . . ?
C31 C30 C35 121.6(10) . . ?
C32 C31 C30 122.0(10) . . ?
C32 C31 C36 118.9(10) . . ?
C30 C31 C36 119.1(10) . . ?
C31 C32 C33 119.5(11) . . ?
C31 C32 C40 119.9(10) . . ?
C33 C32 C40 120.6(10) . . ?
C34 C33 C32 118.2(10) . . ?
C34 C33 C42 120.6(10) . . ?
C32 C33 C42 121.1(10) . . ?
C29 C34 C33 122.0(10) . . ?
C29 C34 C41 120.2(10) . . ?
C33 C34 C41 117.6(10) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C31 111.0(9) . . ?
N5 C36 H36A 109.4 . . ?
C31 C36 H36A 109.4 . . ?
N5 C36 H36B 109.4 . . ?
C31 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C37 N5 C39 106.1(8) . . ?
C37 N5 C36 126.8(9) . . ?
C39 N5 C36 126.5(9) . . ?
N6 C37 N5 113.1(9) . . ?
N6 C37 H37 123.5 . . ?
N5 C37 H37 123.5 . . ?
C37 N6 C38 103.9(9) . . ?
C37 N6 Co1 125.2(7) . . ?
C38 N6 Co1 129.1(7) . . ?
C39 C38 N6 109.9(10) . . ?
C39 C38 H38 125.0 . . ?
N6 C38 H38 125.0 . . ?
C38 C39 N5 107.1(9) . . ?
C38 C39 H39 126.5 . . ?
N5 C39 H39 126.5 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C42 C43 120.3(9) . . ?
C33 C42 H42A 107.3 . . ?
C43 C42 H42A 107.3 . . ?
C33 C42 H42B 107.3 . . ?
C43 C42 H42B 107.3 . . ?
H42A C42 H42B 106.9 . . ?
C48 C43 C44 119.2(10) . . ?
C48 C43 C42 122.7(9) . . ?
C44 C43 C42 118.0(10) . . ?
C43 C44 C45 118.5(10) . . ?
C43 C44 C49 121.7(11) . . ?
C45 C44 C49 119.8(10) . . ?
C46 C45 C44 120.7(9) . . ?
C46 C45 C50 121.9(11) . . ?
C44 C45 C50 117.3(11) . . ?
C45 C46 C47 120.8(11) . . ?
C45 C46 C54 122.1(10) . . ?
C47 C46 C54 116.9(11) . . ?
C48 C47 C46 118.3(11) . . ?
C48 C47 C56 122.9(9) . . ?
C46 C47 C56 118.8(10) . . ?
C43 C48 C47 122.2(9) . . ?
C43 C48 C55 119.3(10) . . ?
C47 C48 C55 118.4(10) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 C45 112.7(9) . . ?
N7 C50 H50A 109.1 . . ?
C45 C50 H50A 109.1 . . ?
N7 C50 H50B 109.1 . . ?
C45 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C51 N7 C53 106.8(11) . . ?
C51 N7 C50 129.6(10) . . ?
C53 N7 C50 123.1(10) . . ?
N8 C51 N7 113.4(12) . . ?
N8 C51 H51 123.3 . . ?
N7 C51 H51 123.3 . . ?
C51 N8 C52 106.2(11) . . ?
C51 N8 Co2 125.8(10) . . ?
C52 N8 Co2 127.6(9) . . ?
C53 C52 N8 107.4(13) . . ?
C53 C52 H52 126.3 . . ?
N8 C52 H52 126.3 . . ?
C52 C53 N7 105.1(12) . . ?
C52 C53 H53 127.4 . . ?
N7 C53 H53 127.4 . . ?
C46 C54 H54A 109.5 . . ?
C46 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C46 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55A 109.5 . . ?
C48 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C48 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C56 C1 118.5(9) . . ?
C47 C56 H56A 107.7 . . ?
C1 C56 H56A 107.7 . . ?
C47 C56 H56B 107.7 . . ?
C1 C56 H56B 107.7 . . ?
H56A C56 H56B 107.1 . . ?
C57 C57 Cl1 117(2) 3_576 . ?
C57 C57 H57A 108.1 3_576 . ?
Cl1 C57 H57A 108.1 . . ?
C57 C57 H57B 108.1 3_576 . ?
Cl1 C57 H57B 108.1 . . ?
H57A C57 H57B 107.3 . . ?
C59 C58 Cl2 110.5(13) . . ?
C59 C58 H58A 109.5 . . ?
Cl2 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
Cl2 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 Cl3 110.9(12) . . ?
C58 C59 H59A 109.5 . . ?
Cl3 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
Cl3 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C61 C60 Cl5 110(2) . . ?
C61 C60 H60A 109.6 . . ?
Cl5 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
Cl5 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C60 C61 Cl4 110(2) . . ?
C60 C61 H61A 109.6 . . ?
Cl4 C61 H61A 109.6 . . ?
C60 C61 H61B 109.6 . . ?
Cl4 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C62 C63 Cl8 113.4(18) . . ?
C62 C63 H63A 108.9 . . ?
Cl8 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
Cl8 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C63 C62 Cl7 108.8(17) . . ?
C63 C62 H62A 109.9 . . ?
C63 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
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
Co1 N2 1.988(8) . ?
Co1 N6 1.994(9) . ?
Co1 Br1 2.3873(18) . ?
Co1 Br2 2.3879(19) . ?
Co2 N4 2.000(11) . ?
Co2 N8 2.015(11) . ?
Co2 Br4 2.376(2) . ?
Co2 Br3 2.395(3) . ?
C1 C2 1.401(15) . ?
C1 C6 1.428(14) . ?
C1 C56 1.549(13) . ?
C2 C3 1.402(14) . ?
C2 C7 1.492(14) . ?
C3 C4 1.404(15) . ?
C3 C8 1.523(15) . ?
C4 C5 1.389(15) . ?
C4 C12 1.531(15) . ?
C5 C6 1.371(14) . ?
C5 C14 1.525(14) . ?
C6 C13 1.495(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.490(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C9 1.337(13) . ?
N1 C11 1.347(13) . ?
C9 N2 1.328(13) . ?
C9 H9 0.9500 . ?
N2 C10 1.377(14) . ?
C10 C11 1.354(15) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.535(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.416(14) . ?
C15 C20 1.421(15) . ?
C16 C17 1.380(18) . ?
C16 C21 1.507(17) . ?
C17 C18 1.404(17) . ?
C17 C22 1.517(15) . ?
C18 C19 1.395(15) . ?
C18 C26 1.501(18) . ?
C19 C20 1.418(17) . ?
C19 C28 1.533(15) . ?
C20 C27 1.492(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.471(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N3 C23 1.358(15) . ?
N3 C25 1.364(15) . ?
C23 N4 1.335(16) . ?
C23 H23 0.9500 . ?
N4 C24 1.374(17) . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.533(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.390(16) . ?
C29 C30 1.407(14) . ?
C30 C31 1.413(16) . ?
C30 C35 1.514(16) . ?
C31 C32 1.383(16) . ?
C31 C36 1.514(14) . ?
C32 C33 1.419(15) . ?
C32 C40 1.510(15) . ?
C33 C34 1.407(16) . ?
C33 C42 1.517(15) . ?
C34 C41 1.527(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N5 1.479(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N5 C37 1.331(13) . ?
N5 C39 1.397(13) . ?
C37 N6 1.329(13) . ?
C37 H37 0.9500 . ?
N6 C38 1.409(13) . ?
C38 C39 1.329(16) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.521(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.370(16) . ?
C43 C44 1.429(14) . ?
C44 C45 1.436(17) . ?
C44 C49 1.527(18) . ?
C45 C46 1.353(17) . ?
C45 C50 1.523(14) . ?
C46 C47 1.423(14) . ?
C46 C54 1.550(17) . ?
C47 C48 1.405(15) . ?
C47 C56 1.521(16) . ?
C48 C55 1.512(14) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N7 1.450(15) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
N7 C51 1.340(15) . ?
N7 C53 1.416(17) . ?
C51 N8 1.293(16) . ?
C51 H51 0.9500 . ?
N8 C52 1.424(19) . ?
C52 C53 1.403(19) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C57 1.31(2) 3_576 ?
C57 Cl1 1.764(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.325(16) . ?
C58 Cl2 1.779(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 Cl3 1.784(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.34(2) . ?
C60 Cl5 1.74(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 Cl4 1.73(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
Cl7 C62 1.760(18) . ?
Cl8 C63 1.743(17) . ?
C63 C62 1.327(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O1 C64 1.52(2) . ?
