#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:03:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179949 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/44/7024437.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_7024437
loop_
_publ_author_name
'Ehrhart, Jérôme'
'Planeix, Jean-Marc'
'Kyritsakas-Gruber, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: formation and structural studies on a 2-D
 directional coordination network based on a non-centric metacyclophane
 based tecton and zinc cation.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2137
_journal_page_last               2146
_journal_paper_doi               10.1039/b917089h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C62 H68 Br2 Co N4 S2'
_chemical_formula_sum            'C62 H68 Br2 Co N4 S2'
_chemical_formula_weight         1152.07
_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                 92.339(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0135(18)
_cell_length_b                   14.0197(13)
_cell_length_c                   32.858(4)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.32
_cell_measurement_theta_min      2.48
_cell_volume                     7370.6(14)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58445
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_correction_T_min  0.9204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         17006
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2566
_refine_ls_wR_factor_ref         0.2766
_reflns_number_gt                8815
_reflns_number_total             17006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917089h.txt
_cod_data_source_block           e1460c
_cod_depositor_comments
;
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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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_cell_volume        7370.7(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7024437
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
C39 C 0.7452(5) 0.3637(6) 0.48623(18) 0.1005(19) Uani 1 1 d G
C40 C 0.6627(5) 0.3464(5) 0.4737(2) 0.1005(19) Uani 1 1 d G
H40 H 0.6295 0.3038 0.4887 0.121 Uiso 1 1 calc R
C41 C 0.6286(4) 0.3913(6) 0.4391(2) 0.1005(19) Uani 1 1 d GD
H41 H 0.5721 0.3795 0.4306 0.121 Uiso 1 1 calc R
C42 C 0.6770(4) 0.4536(5) 0.41716(18) 0.1005(19) Uani 1 1 d GD
C43 C 0.7596(4) 0.4709(5) 0.4297(2) 0.1005(19) Uani 1 1 d GD
H43 H 0.7927 0.5135 0.4147 0.121 Uiso 1 1 calc R
C44 C 0.7937(4) 0.4260(6) 0.4642(2) 0.1005(19) Uani 1 1 d G
H44 H 0.8501 0.4379 0.4728 0.121 Uiso 1 1 calc R
Co1 Co 1.01565(6) -0.44047(7) 0.65311(2) 0.0300(2) Uani 1 1 d .
Br1 Br 1.06957(7) -0.59567(7) 0.64837(3) 0.0640(3) Uani 1 1 d .
Br2 Br 0.91244(5) -0.42443(7) 0.70188(2) 0.0503(3) Uani 1 1 d .
C1 C 0.5472(4) 0.0698(5) 0.6566(2) 0.0334(15) Uani 1 1 d .
C2 C 0.4695(4) 0.0962(5) 0.6374(2) 0.0349(16) Uani 1 1 d .
C3 C 0.4402(4) 0.0422(5) 0.6037(2) 0.0332(15) Uani 1 1 d .
C4 C 0.4862(4) -0.0311(5) 0.5878(2) 0.0318(15) Uani 1 1 d .
C5 C 0.5645(4) -0.0534(5) 0.60640(19) 0.0275(13) Uani 1 1 d .
C6 C 0.5926(4) -0.0054(5) 0.64239(18) 0.0294(14) Uani 1 1 d .
C7 C 0.4174(4) 0.1782(6) 0.6530(2) 0.0457(19) Uani 1 1 d .
H7A H 0.3848 0.2068 0.6302 0.069 Uiso 1 1 calc R
H7B H 0.4545 0.2265 0.6656 0.069 Uiso 1 1 calc R
H7C H 0.3794 0.1542 0.6733 0.069 Uiso 1 1 calc R
C8 C 0.3537(4) 0.0635(6) 0.5852(2) 0.0386(17) Uani 1 1 d .
C9 C 0.2847(4) 0.0346(6) 0.6046(2) 0.0461(19) Uani 1 1 d .
H9 H 0.2911 -0.0014 0.6290 0.055 Uiso 1 1 calc R
C10 C 0.2032(4) 0.0576(6) 0.5888(2) 0.0460(19) Uani 1 1 d .
H10 H 0.1553 0.0372 0.6026 0.055 Uiso 1 1 calc R
C11 C 0.1945(4) 0.1093(6) 0.5536(2) 0.0375(16) Uani 1 1 d .
S1 S 0.09297(12) 0.14064(17) 0.53338(6) 0.0469(5) Uani 1 1 d .
C12 C 0.2648(5) 0.1367(7) 0.5332(2) 0.048(2) Uani 1 1 d .
H12 H 0.2593 0.1698 0.5080 0.058 Uiso 1 1 calc R
C13 C 0.3423(5) 0.1152(7) 0.5501(2) 0.049(2) Uani 1 1 d .
H13 H 0.3902 0.1371 0.5368 0.059 Uiso 1 1 calc R
C14 C 0.0645(5) 0.2347(7) 0.5661(3) 0.059(2) Uani 1 1 d .
H14A H 0.0631 0.2110 0.5941 0.088 Uiso 1 1 calc R
H14B H 0.0092 0.2588 0.5574 0.088 Uiso 1 1 calc R
H14C H 0.1056 0.2864 0.5647 0.088 Uiso 1 1 calc R
C15 C 0.4505(4) -0.0900(6) 0.5520(2) 0.0417(18) Uani 1 1 d .
H15A H 0.3907 -0.0766 0.5480 0.062 Uiso 1 1 calc R
H15B H 0.4586 -0.1580 0.5577 0.062 Uiso 1 1 calc R
H15C H 0.4794 -0.0730 0.5272 0.062 Uiso 1 1 calc R
C16 C 0.6688(4) -0.0406(5) 0.66573(19) 0.0308(14) Uani 1 1 d .
H16A H 0.7173 -0.0025 0.6585 0.046 Uiso 1 1 calc R
H16B H 0.6785 -0.1077 0.6590 0.046 Uiso 1 1 calc R
H16C H 0.6605 -0.0347 0.6950 0.046 Uiso 1 1 calc R
C17 C 0.6154(4) -0.1358(5) 0.5890(2) 0.0336(15) Uani 1 1 d .
H17A H 0.5913 -0.1505 0.5615 0.040 Uiso 1 1 calc R
H17B H 0.6068 -0.1926 0.6062 0.040 Uiso 1 1 calc R
C18 C 0.7103(4) -0.1220(5) 0.58539(18) 0.0284(14) Uani 1 1 d .
C19 C 0.7644(4) -0.1932(5) 0.60080(19) 0.0305(14) Uani 1 1 d .
C20 C 0.8524(4) -0.1790(5) 0.59706(19) 0.0311(14) Uani 1 1 d .
C21 C 0.8832(4) -0.1001(5) 0.57720(19) 0.0305(14) Uani 1 1 d .
C22 C 0.8280(4) -0.0301(5) 0.56083(17) 0.0278(14) Uani 1 1 d .
C23 C 0.7410(4) -0.0439(5) 0.56434(17) 0.0253(13) Uani 1 1 d .
C24 C 0.7337(5) -0.2826(6) 0.6210(2) 0.0469(19) Uani 1 1 d .
H24A H 0.7293 -0.2712 0.6503 0.070 Uiso 1 1 calc R
H24B H 0.7732 -0.3347 0.6168 0.070 Uiso 1 1 calc R
H24C H 0.6787 -0.2999 0.6091 0.070 Uiso 1 1 calc R
C25 C 0.9113(4) -0.2545(5) 0.61443(19) 0.0316(15) Uani 1 1 d .
H25A H 0.9649 -0.2242 0.6232 0.038 Uiso 1 1 calc R
H25B H 0.8868 -0.2834 0.6387 0.038 Uiso 1 1 calc R
N1 N 0.9272(3) -0.3292(4) 0.58483(15) 0.0327(13) Uani 1 1 d .
N2 N 0.9657(4) -0.4106(4) 0.59693(16) 0.0358(14) Uani 1 1 d .
C26 C 0.9697(6) -0.4632(6) 0.5633(2) 0.055(2) Uani 1 1 d .
H26 H 0.9924 -0.5257 0.5622 0.066 Uiso 1 1 calc R
C27 C 0.9350(7) -0.4125(8) 0.5292(2) 0.073(3) Uani 1 1 d .
H27 H 0.9317 -0.4326 0.5016 0.088 Uiso 1 1 calc R
C28 C 0.9075(5) -0.3284(7) 0.5450(2) 0.053(2) Uani 1 1 d .
H28 H 0.8795 -0.2787 0.5303 0.063 Uiso 1 1 calc R
C29 C 0.9781(4) -0.0898(6) 0.5727(2) 0.0425(18) Uani 1 1 d .
H29A H 1.0057 -0.0819 0.5996 0.064 Uiso 1 1 calc R
H29B H 0.9893 -0.0338 0.5559 0.064 Uiso 1 1 calc R
H29C H 0.9997 -0.1470 0.5596 0.064 Uiso 1 1 calc R
C30 C 0.6802(4) 0.0271(6) 0.5436(2) 0.0380(16) Uani 1 1 d .
H30A H 0.6249 -0.0023 0.5401 0.057 Uiso 1 1 calc R
H30B H 0.7006 0.0448 0.5169 0.057 Uiso 1 1 calc R
H30C H 0.6764 0.0844 0.5606 0.057 Uiso 1 1 calc R
C31 C 0.8609(4) 0.0525(5) 0.53622(19) 0.0323(15) Uani 1 1 d .
H31A H 0.9227 0.0514 0.5391 0.039 Uiso 1 1 calc R
H31B H 0.8457 0.0403 0.5072 0.039 Uiso 1 1 calc R
C32 C 0.8324(4) 0.1528(5) 0.54611(18) 0.0298(14) Uani 1 1 d .
C33 C 0.8030(4) 0.2134(6) 0.51442(19) 0.0371(16) Uani 1 1 d .
C34 C 0.7773(4) 0.3038(6) 0.5225(2) 0.0381(16) Uani 1 1 d .
C35 C 0.7781(5) 0.3403(5) 0.5632(2) 0.0431(18) Uani 1 1 d .
C36 C 0.8093(4) 0.2803(6) 0.5953(2) 0.0370(16) Uani 1 1 d .
C37 C 0.8380(4) 0.1890(5) 0.58613(19) 0.0284(14) Uani 1 1 d .
C38 C 0.7997(5) 0.1782(7) 0.4703(2) 0.050(2) Uani 1 1 d .
H38A H 0.7818 0.2305 0.4522 0.074 Uiso 1 1 calc R
H38B H 0.7598 0.1254 0.4674 0.074 Uiso 1 1 calc R
H38C H 0.8552 0.1562 0.4631 0.074 Uiso 1 1 calc R
S2 S 0.6292(2) 0.5135(2) 0.37239(8) 0.1005(19) Uani 1 1 d D
C45 C 0.7142(7) 0.5875(7) 0.3659(3) 0.1005(19) Uani 1 1 d D
H45A H 0.7218 0.6294 0.3896 0.121 Uiso 1 1 calc R
H45B H 0.7044 0.6262 0.3413 0.121 Uiso 1 1 calc R
H45C H 0.7645 0.5487 0.3630 0.121 Uiso 1 1 calc R
C46 C 0.7503(7) 0.4417(6) 0.5708(3) 0.063(2) Uani 1 1 d .
H46A H 0.7326 0.4716 0.5449 0.094 Uiso 1 1 calc R
H46B H 0.7968 0.4779 0.5834 0.094 Uiso 1 1 calc R
H46C H 0.7034 0.4412 0.5891 0.094 Uiso 1 1 calc R
C47 C 0.8801(4) 0.1289(5) 0.6198(2) 0.0360(16) Uani 1 1 d .
H47A H 0.9051 0.1710 0.6408 0.054 Uiso 1 1 calc R
H47B H 0.9237 0.0894 0.6083 0.054 Uiso 1 1 calc R
H47C H 0.8384 0.0878 0.6320 0.054 Uiso 1 1 calc R
C48 C 0.8135(5) 0.3182(5) 0.6393(2) 0.0423(17) Uani 1 1 d .
H48A H 0.7821 0.3790 0.6396 0.051 Uiso 1 1 calc R
H48B H 0.8726 0.3332 0.6466 0.051 Uiso 1 1 calc R
C49 C 0.7800(4) 0.2534(5) 0.67347(19) 0.0340(15) Uani 1 1 d .
C50 C 0.8303(4) 0.2316(6) 0.7074(2) 0.0376(17) Uani 1 1 d .
C51 C 0.7998(5) 0.1692(6) 0.73640(19) 0.0395(18) Uani 1 1 d .
C52 C 0.7169(4) 0.1346(5) 0.73295(18) 0.0345(16) Uani 1 1 d .
C53 C 0.6654(4) 0.1594(5) 0.69945(19) 0.0331(15) Uani 1 1 d .
C54 C 0.6972(4) 0.2195(5) 0.66969(19) 0.0331(15) Uani 1 1 d .
C55 C 0.9151(5) 0.2763(7) 0.7150(2) 0.053(2) Uani 1 1 d .
H55A H 0.9324 0.2688 0.7438 0.079 Uiso 1 1 calc R
H55B H 0.9123 0.3443 0.7082 0.079 Uiso 1 1 calc R
H55C H 0.9558 0.2449 0.6980 0.079 Uiso 1 1 calc R
C56 C 0.8576(5) 0.1323(6) 0.7704(2) 0.0441(19) Uani 1 1 d .
H56A H 0.8439 0.0648 0.7760 0.053 Uiso 1 1 calc R
H56B H 0.9160 0.1349 0.7617 0.053 Uiso 1 1 calc R
N3 N 0.8503(4) 0.1886(5) 0.80795(16) 0.0362(14) Uani 1 1 d .
N4 N 0.8948(3) 0.1598(4) 0.84238(15) 0.0310(12) Uani 1 1 d .
C57 C 0.8696(5) 0.2180(6) 0.8725(2) 0.0428(18) Uani 1 1 d .
H57 H 0.8893 0.2148 0.9001 0.051 Uiso 1 1 calc R
C58 C 0.8110(5) 0.2826(7) 0.8572(2) 0.056(2) Uani 1 1 d .
H58 H 0.7838 0.3315 0.8716 0.068 Uiso 1 1 calc R
C59 C 0.8008(6) 0.2604(7) 0.8168(3) 0.058(2) Uani 1 1 d .
H59 H 0.7637 0.2918 0.7979 0.070 Uiso 1 1 calc R
C60 C 0.6856(6) 0.0729(7) 0.7672(2) 0.050(2) Uani 1 1 d .
H60A H 0.6244 0.0694 0.7651 0.075 Uiso 1 1 calc R
H60B H 0.7031 0.1010 0.7935 0.075 Uiso 1 1 calc R
H60C H 0.7091 0.0086 0.7652 0.075 Uiso 1 1 calc R
C61 C 0.6395(5) 0.2529(6) 0.6342(2) 0.0415(17) Uani 1 1 d .
H61A H 0.6405 0.2061 0.6121 0.062 Uiso 1 1 calc R
H61B H 0.6588 0.3148 0.6244 0.062 Uiso 1 1 calc R
H61C H 0.5824 0.2592 0.6435 0.062 Uiso 1 1 calc R
C62 C 0.5760(4) 0.1233(6) 0.69583(19) 0.0377(17) Uani 1 1 d .
H62A H 0.5385 0.1787 0.6989 0.045 Uiso 1 1 calc R
H62B H 0.5674 0.0803 0.7192 0.045 Uiso 1 1 calc R
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'
Br Br -0.2901 2.4595 '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'
S S 0.1246 0.1234 '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'
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
C40 C39 C44 120.0 . .
C40 C39 C34 114.9(6) . .
C44 C39 C34 124.9(6) . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 S2 121.3(4) . .
C41 C42 S2 118.7(4) . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C39 120.0 . .
C43 C44 H44 120.0 . .
C39 C44 H44 120.0 . .
N4 Co1 N2 100.2(2) 2_746 .
N4 Co1 Br1 112.95(16) 2_746 .
N2 Co1 Br1 105.29(16) . .
N4 Co1 Br2 113.63(17) 2_746 .
N2 Co1 Br2 109.73(17) . .
Br1 Co1 Br2 113.77(5) . .
C6 C1 C2 121.0(6) . .
C6 C1 C62 120.7(6) . .
C2 C1 C62 118.1(6) . .
C3 C2 C1 117.9(6) . .
C3 C2 C7 120.2(6) . .
C1 C2 C7 121.9(6) . .
C4 C3 C2 122.2(6) . .
C4 C3 C8 119.1(6) . .
C2 C3 C8 118.6(6) . .
C3 C4 C5 118.8(6) . .
C3 C4 C15 120.3(6) . .
C5 C4 C15 120.8(6) . .
C4 C5 C6 120.2(6) . .
C4 C5 C17 118.8(6) . .
C6 C5 C17 120.9(5) . .
C1 C6 C5 119.6(6) . .
C1 C6 C16 120.7(6) . .
C5 C6 C16 119.6(6) . .
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 . .
C9 C8 C13 118.0(6) . .
C9 C8 C3 119.9(7) . .
C13 C8 C3 122.0(7) . .
C8 C9 C10 121.0(7) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C11 C10 C9 119.2(7) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C10 C11 C12 120.0(7) . .
C10 C11 S1 120.3(6) . .
C12 C11 S1 119.7(5) . .
C14 S1 C11 102.1(4) . .
C13 C12 C11 118.8(7) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C8 C13 C12 123.0(7) . .
C8 C13 H13 118.5 . .
C12 C13 H13 118.5 . .
S1 C14 H14A 109.5 . .
S1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
S1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C4 C15 H15A 109.5 . .
C4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C6 C16 H16A 109.5 . .
C6 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C6 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C5 C17 C18 118.3(6) . .
C5 C17 H17A 107.8 . .
C18 C17 H17A 107.7 . .
C5 C17 H17B 107.7 . .
C18 C17 H17B 107.7 . .
H17A C17 H17B 107.1 . .
C23 C18 C19 120.8(6) . .
C23 C18 C17 120.3(6) . .
C19 C18 C17 118.7(6) . .
C18 C19 C20 117.7(6) . .
C18 C19 C24 122.8(6) . .
C20 C19 C24 119.5(6) . .
C21 C20 C19 121.5(6) . .
C21 C20 C25 120.5(6) . .
C19 C20 C25 118.1(6) . .
C20 C21 C22 120.3(6) . .
C20 C21 C29 119.5(6) . .
C22 C21 C29 120.2(6) . .
C21 C22 C23 118.5(6) . .
C21 C22 C31 120.5(6) . .
C23 C22 C31 120.7(5) . .
C18 C23 C22 121.0(5) . .
C18 C23 C30 120.0(6) . .
C22 C23 C30 119.0(6) . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C25 C20 112.0(5) . .
N1 C25 H25A 109.2 . .
C20 C25 H25A 109.2 . .
N1 C25 H25B 109.2 . .
C20 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C28 N1 N2 112.5(6) . .
C28 N1 C25 127.4(6) . .
N2 N1 C25 120.1(5) . .
C26 N2 N1 105.1(5) . .
C26 N2 Co1 127.7(5) . .
N1 N2 Co1 127.0(4) . .
N2 C26 C27 110.3(7) . .
N2 C26 H26 124.8 . .
C27 C26 H26 124.9 . .
C28 C27 C26 104.7(7) . .
C28 C27 H27 127.6 . .
C26 C27 H27 127.6 . .
N1 C28 C27 107.3(7) . .
N1 C28 H28 126.3 . .
C27 C28 H28 126.4 . .
C21 C29 H29A 109.5 . .
C21 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C21 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C23 C30 H30A 109.5 . .
C23 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C23 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C22 118.6(5) . .
C32 C31 H31A 107.7 . .
C22 C31 H31A 107.7 . .
C32 C31 H31B 107.7 . .
C22 C31 H31B 107.7 . .
H31A C31 H31B 107.1 . .
C33 C32 C37 118.6(6) . .
C33 C32 C31 119.6(6) . .
C37 C32 C31 121.7(5) . .
C34 C33 C32 120.7(6) . .
C34 C33 C38 119.0(6) . .
C32 C33 C38 120.2(7) . .
C33 C34 C35 121.6(6) . .
C33 C34 C39 117.0(7) . .
C35 C34 C39 121.4(7) . .
C36 C35 C34 118.1(7) . .
C36 C35 C46 121.8(7) . .
C34 C35 C46 120.0(7) . .
C37 C36 C35 119.2(6) . .
C37 C36 C48 121.2(6) . .
C35 C36 C48 119.6(7) . .
C36 C37 C32 121.5(6) . .
C36 C37 C47 119.2(6) . .
C32 C37 C47 119.2(6) . .
C33 C38 H38A 109.5 . .
C33 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C33 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C45 S2 C42 93.9(4) . .
S2 C45 H45A 109.4 . .
S2 C45 H45B 109.9 . .
H45A C45 H45B 109.5 . .
S2 C45 H45C 109.2 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C35 C46 H46A 109.5 . .
C35 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C35 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C37 C47 H47A 109.5 . .
C37 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C37 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C36 C48 C49 118.3(6) . .
C36 C48 H48A 107.7 . .
C49 C48 H48A 107.7 . .
C36 C48 H48B 107.8 . .
C49 C48 H48B 107.7 . .
H48A C48 H48B 107.1 . .
C50 C49 C54 120.8(6) . .
C50 C49 C48 120.3(6) . .
C54 C49 C48 118.9(6) . .
C49 C50 C51 118.7(6) . .
C49 C50 C55 122.3(7) . .
C51 C50 C55 118.9(6) . .
C50 C51 C52 120.9(6) . .
C50 C51 C56 119.9(7) . .
C52 C51 C56 119.1(7) . .
C53 C52 C51 120.2(7) . .
C53 C52 C60 121.6(7) . .
C51 C52 C60 118.2(6) . .
C52 C53 C54 118.7(6) . .
C52 C53 C62 120.4(6) . .
C54 C53 C62 120.9(6) . .
C53 C54 C49 120.6(6) . .
C53 C54 C61 119.3(6) . .
C49 C54 C61 120.0(6) . .
C50 C55 H55A 109.5 . .
C50 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C50 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N3 C56 C51 111.6(6) . .
N3 C56 H56A 109.3 . .
C51 C56 H56A 109.3 . .
N3 C56 H56B 109.3 . .
C51 C56 H56B 109.3 . .
H56A C56 H56B 108.0 . .
C59 N3 N4 109.8(5) . .
C59 N3 C56 131.4(6) . .
N4 N3 C56 118.4(5) . .
C57 N4 N3 105.3(6) . .
C57 N4 Co1 126.9(5) . 2_756
N3 N4 Co1 127.7(4) . 2_756
N4 C57 C58 110.4(6) . .
N4 C57 H57 124.8 . .
C58 C57 H57 124.8 . .
C59 C58 C57 104.8(7) . .
C59 C58 H58 127.6 . .
C57 C58 H58 127.6 . .
N3 C59 C58 109.8(7) . .
N3 C59 H59 125.1 . .
C58 C59 H59 125.1 . .
C52 C60 H60A 109.5 . .
C52 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C52 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C54 C61 H61A 109.5 . .
C54 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C54 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C53 C62 C1 118.4(5) . .
C53 C62 H62A 107.7 . .
C1 C62 H62A 107.7 . .
C53 C62 H62B 107.7 . .
C1 C62 H62B 107.7 . .
H62A C62 H62B 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C39 C40 1.3900 .
C39 C44 1.3900 .
C39 C34 1.530(8) .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 C43 1.3900 .
C42 S2 1.834(4) .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 H44 0.9500 .
Co1 N4 2.008(6) 2_746
Co1 N2 2.026(5) .
Co1 Br1 2.3485(13) .
Co1 Br2 2.3591(12) .
C1 C6 1.374(10) .
C1 C2 1.421(10) .
C1 C62 1.545(9) .
C2 C3 1.405(10) .
C2 C7 1.522(10) .
C3 C4 1.380(10) .
C3 C8 1.520(9) .
C4 C5 1.407(9) .
C4 C15 1.530(10) .
C5 C6 1.418(9) .
C5 C17 1.536(9) .
C6 C16 1.499(9) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.359(11) .
C8 C13 1.368(10) .
C9 C10 1.422(10) .
C9 H9 0.9500 .
C10 C11 1.368(10) .
C10 H10 0.9500 .
C11 C12 1.387(11) .
C11 S1 1.786(7) .
S1 C14 1.772(9) .
C12 C13 1.373(10) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.542(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C23 1.394(9) .
C18 C19 1.402(9) .
C19 C20 1.432(9) .
C19 C24 1.511(10) .
C20 C21 1.386(10) .
C20 C25 1.514(9) .
C21 C22 1.412(9) .
C21 C29 1.539(9) .
C22 C23 1.416(9) .
C22 C31 1.520(9) .
C23 C30 1.533(9) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 N1 1.459(8) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
N1 C28 1.335(8) .
N1 N2 1.349(8) .
N2 C26 1.333(9) .
C26 C27 1.420(12) .
C26 H26 0.9500 .
C27 C28 1.368(12) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.517(10) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.409(9) .
C32 C37 1.409(9) .
C33 C34 1.362(11) .
C33 C38 1.529(10) .
C34 C35 1.431(11) .
C35 C36 1.426(10) .
C35 C46 1.513(12) .
C36 C37 1.397(10) .
C36 C48 1.538(10) .
C37 C47 1.526(9) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
S2 C45 1.732(8) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.555(10) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.382(9) .
C49 C54 1.410(10) .
C50 C51 1.397(11) .
C50 C55 1.507(11) .
C51 C52 1.414(11) .
C51 C56 1.512(9) .
C52 C53 1.392(9) .
C52 C60 1.522(11) .
C53 C54 1.403(10) .
C53 C62 1.517(10) .
C54 C61 1.530(9) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 N3 1.474(8) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
N3 C59 1.320(10) .
N3 N4 1.373(7) .
N4 C57 1.356(9) .
N4 Co1 2.008(6) 2_756
C57 C58 1.384(11) .
C57 H57 0.9500 .
C58 C59 1.367(11) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.498 -0.014 -0.007 2796.6 201.7
