#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:03:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179949 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/44/7024446.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_7024446
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         'C48 H54 Br2 Cl2 Co N4'
_chemical_formula_sum            'C48 H54 Br2 Cl2 Co N4'
_chemical_formula_weight         976.60
_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                 101.517(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0585(9)
_cell_length_b                   26.0298(18)
_cell_length_c                   16.2349(11)
_cell_measurement_reflns_used    6235
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.23
_cell_volume                     5407.3(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42104
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.3080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         12429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0768
_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)+(0.1031P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                5871
_reflns_number_total             12429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917089h.txt
_cod_data_source_block           e1470a
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7024446
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_group
Co1 Co 0.77073(6) 0.23259(3) 0.82863(5) 0.0376(2) Uani 1 1 d . 1
Cl1 Cl 0.74134(13) 0.25793(6) 0.95300(9) 0.0545(4) Uani 1 1 d . 1
Cl2 Cl 0.92935(13) 0.20732(7) 0.81468(11) 0.0623(5) Uani 1 1 d . 1
C1 C 0.5976(4) 0.11731(19) 0.1642(3) 0.0321(12) Uani 1 1 d . 1
C2 C 0.5219(4) 0.0904(2) 0.1085(3) 0.0341(12) Uani 1 1 d . 1
C3 C 0.4356(4) 0.0739(2) 0.1390(3) 0.0374(13) Uani 1 1 d . 1
Br1 Br 0.32920(5) 0.03602(3) 0.06270(4) 0.0586(2) Uani 1 1 d . 1
C4 C 0.4189(4) 0.0816(2) 0.2185(4) 0.0364(13) Uani 1 1 d . 1
C5 C 0.4929(4) 0.1116(2) 0.2723(3) 0.0305(12) Uani 1 1 d . 1
C6 C 0.5810(4) 0.13023(18) 0.2454(3) 0.0327(12) Uani 1 1 d . 1
C7 C 0.5331(5) 0.0788(3) 0.0196(4) 0.0553(17) Uani 1 1 d . 1
H7A H 0.6063 0.0710 0.0189 0.083 Uiso 1 1 calc R 1
H7B H 0.5108 0.1088 -0.0161 0.083 Uiso 1 1 calc R 1
H7C H 0.4894 0.0492 -0.0017 0.083 Uiso 1 1 calc R 1
C8 C 0.3212(4) 0.0600(3) 0.2439(4) 0.0514(16) Uani 1 1 d . 1
H8A H 0.3199 0.0704 0.3018 0.077 Uiso 1 1 calc R 1
H8B H 0.3219 0.0224 0.2404 0.077 Uiso 1 1 calc R 1
H8C H 0.2589 0.0734 0.2060 0.077 Uiso 1 1 calc R 1
C9 C 0.6554(5) 0.1657(2) 0.3010(4) 0.0449(14) Uani 1 1 d . 1
H9A H 0.6162 0.1881 0.3321 0.067 Uiso 1 1 calc R 1
H9B H 0.6927 0.1867 0.2664 0.067 Uiso 1 1 calc R 1
H9C H 0.7058 0.1454 0.3409 0.067 Uiso 1 1 calc R 1
C10 C 0.4755(4) 0.1275(2) 0.3595(3) 0.0392(14) Uani 1 1 d . 1
H10A H 0.4689 0.1654 0.3599 0.047 Uiso 1 1 calc R 1
H10B H 0.4075 0.1131 0.3663 0.047 Uiso 1 1 calc R 1
C11 C 0.5561(4) 0.1123(2) 0.4359(3) 0.0305(12) Uani 1 1 d . 1
C12 C 0.5832(4) 0.1484(2) 0.5018(3) 0.0329(12) Uani 1 1 d . 1
C13 C 0.6590(4) 0.1351(2) 0.5724(3) 0.0346(13) Uani 1 1 d . 1
C14 C 0.7079(4) 0.0881(2) 0.5788(3) 0.0364(13) Uani 1 1 d . 1
C15 C 0.6798(4) 0.05116(19) 0.5161(3) 0.0332(12) Uani 1 1 d . 1
C16 C 0.6008(4) 0.06322(19) 0.4451(3) 0.0289(11) Uani 1 1 d . 1
C17 C 0.5293(5) 0.2000(2) 0.4981(4) 0.0540(17) Uani 1 1 d . 1
H17A H 0.5724 0.2260 0.4777 0.081 Uiso 1 1 calc R 1
H17B H 0.5196 0.2094 0.5545 0.081 Uiso 1 1 calc R 1
H17C H 0.4612 0.1979 0.4599 0.081 Uiso 1 1 calc R 1
C18 C 0.6856(5) 0.1739(2) 0.6463(3) 0.0430(14) Uani 1 1 d . 1
H18A H 0.7622 0.1772 0.6647 0.052 Uiso 1 1 calc R 1
H18B H 0.6563 0.2082 0.6284 0.052 Uiso 1 1 calc R 1
N1 N 0.6381(4) 0.15362(18) 0.7167(3) 0.0424(12) Uani 1 1 d . 1
N2 N 0.6663(4) 0.17545(17) 0.7927(3) 0.0412(11) Uani 1 1 d . 1
C19 C 0.5666(6) 0.1180(3) 0.7185(4) 0.083(3) Uani 1 1 d . 1
H19 H 0.5337 0.0981 0.6716 0.100 Uiso 1 1 calc R 1
C20 C 0.5476(7) 0.1140(3) 0.7961(4) 0.093(3) Uani 1 1 d . 1
H20 H 0.5007 0.0911 0.8153 0.111 Uiso 1 1 calc R 1
C21 C 0.6124(6) 0.1515(3) 0.8432(4) 0.0622(19) Uani 1 1 d . 1
H21 H 0.6169 0.1585 0.9012 0.075 Uiso 1 1 calc R 1
C22 C 0.7922(5) 0.0762(2) 0.6559(4) 0.0582(18) Uani 1 1 d . 1
H22A H 0.7670 0.0494 0.6895 0.087 Uiso 1 1 calc R 1
H22B H 0.8084 0.1073 0.6899 0.087 Uiso 1 1 calc R 1
H22C H 0.8553 0.0641 0.6380 0.087 Uiso 1 1 calc R 1
C23 C 0.5568(4) 0.0204(2) 0.3848(4) 0.0395(13) Uani 1 1 d . 1
H23A H 0.4843 0.0284 0.3585 0.059 Uiso 1 1 calc R 1
H23B H 0.5589 -0.0120 0.4158 0.059 Uiso 1 1 calc R 1
H23C H 0.5986 0.0172 0.3413 0.059 Uiso 1 1 calc R 1
C24 C 0.7299(5) -0.0015(2) 0.5242(4) 0.0409(14) Uani 1 1 d . 1
H24A H 0.6775 -0.0259 0.5379 0.049 Uiso 1 1 calc R 1
H24B H 0.7882 -0.0005 0.5736 0.049 Uiso 1 1 calc R 1
C25 C 0.7728(4) -0.02490(19) 0.4514(3) 0.0346(13) Uani 1 1 d . 1
C26 C 0.7435(4) -0.07428(19) 0.4250(4) 0.0399(14) Uani 1 1 d . 1
C27 C 0.7852(5) -0.0948(2) 0.3604(4) 0.0507(17) Uani 1 1 d . 1
Br2 Br 0.74803(8) -0.16202(3) 0.32286(6) 0.0973(4) Uani 1 1 d . 1
C28 C 0.8538(5) -0.06782(19) 0.3164(4) 0.0482(16) Uani 1 1 d . 1
C29 C 0.8805(4) -0.01703(18) 0.3463(4) 0.0379(13) Uani 1 1 d . 1
C30 C 0.8431(4) 0.00306(18) 0.4133(3) 0.0325(12) Uani 1 1 d . 1
C31 C 0.6732(5) -0.1074(2) 0.4660(4) 0.0522(17) Uani 1 1 d . 1
H31A H 0.6654 -0.1412 0.4388 0.078 Uiso 1 1 calc R 1
H31B H 0.6045 -0.0911 0.4599 0.078 Uiso 1 1 calc R 1
H31C H 0.7041 -0.1115 0.5258 0.078 Uiso 1 1 calc R 1
C32 C 0.8953(7) -0.0928(2) 0.2464(5) 0.085(3) Uani 1 1 d . 1
H32A H 0.8384 -0.0969 0.1974 0.128 Uiso 1 1 calc R 1
H32B H 0.9242 -0.1266 0.2648 0.128 Uiso 1 1 calc R 1
H32C H 0.9502 -0.0712 0.2314 0.128 Uiso 1 1 calc R 1
C33 C 0.8854(5) 0.0541(2) 0.4494(4) 0.0453(15) Uani 1 1 d . 1
H33A H 0.9588 0.0573 0.4447 0.068 Uiso 1 1 calc R 1
H33B H 0.8801 0.0560 0.5087 0.068 Uiso 1 1 calc R 1
H33C H 0.8448 0.0820 0.4181 0.068 Uiso 1 1 calc R 1
C34 C 0.9576(5) 0.0140(2) 0.3065(4) 0.0467(16) Uani 1 1 d . 1
H34A H 1.0227 0.0178 0.3493 0.056 Uiso 1 1 calc R 1
H34B H 0.9751 -0.0069 0.2602 0.056 Uiso 1 1 calc R 1
C35 C 0.9257(4) 0.06709(18) 0.2714(3) 0.0342(13) Uani 1 1 d . 1
C36 C 0.9998(4) 0.10683(19) 0.2902(3) 0.0326(12) Uani 1 1 d . 1
C37 C 0.9739(4) 0.15548(18) 0.2556(3) 0.0307(12) Uani 1 1 d . 1
C38 C 0.8760(4) 0.16524(18) 0.2054(3) 0.0324(12) Uani 1 1 d . 1
C39 C 0.8018(4) 0.12626(18) 0.1889(3) 0.0299(12) Uani 1 1 d . 1
C40 C 0.8300(4) 0.07612(18) 0.2187(3) 0.0334(13) Uani 1 1 d . 1
C41 C 1.1055(4) 0.0972(2) 0.3441(4) 0.0462(15) Uani 1 1 d . 1
H41A H 1.0984 0.0916 0.4023 0.069 Uiso 1 1 calc R 1
H41B H 1.1506 0.1271 0.3415 0.069 Uiso 1 1 calc R 1
H41C H 1.1368 0.0668 0.3235 0.069 Uiso 1 1 calc R 1
C42 C 1.0566(4) 0.1973(2) 0.2707(3) 0.0370(13) Uani 1 1 d . 1
H42A H 1.0224 0.2312 0.2597 0.044 Uiso 1 1 calc R 1
H42B H 1.0929 0.1964 0.3304 0.044 Uiso 1 1 calc R 1
N3 N 1.1336(3) 0.19123(15) 0.2171(3) 0.0339(10) Uani 1 1 d . 1
N4 N 1.2297(4) 0.21220(16) 0.2410(3) 0.0385(11) Uani 1 1 d . 1
C43 C 1.2799(5) 0.1998(2) 0.1800(4) 0.0433(15) Uani 1 1 d . 1
H43 H 1.3501 0.2090 0.1792 0.052 Uiso 1 1 calc R 1
C44 C 1.2174(5) 0.1723(2) 0.1195(4) 0.0530(17) Uani 1 1 d . 1
H44 H 1.2347 0.1596 0.0691 0.064 Uiso 1 1 calc R 1
C45 C 1.1248(5) 0.1663(2) 0.1446(4) 0.0496(16) Uani 1 1 d . 1
H45 H 1.0655 0.1478 0.1160 0.060 Uiso 1 1 calc R 1
C46 C 0.8509(5) 0.2177(2) 0.1651(5) 0.0585(18) Uani 1 1 d . 1
H46A H 0.9106 0.2408 0.1827 0.088 Uiso 1 1 calc R 1
H46B H 0.7893 0.2320 0.1828 0.088 Uiso 1 1 calc R 1
H46C H 0.8366 0.2142 0.1037 0.088 Uiso 1 1 calc R 1
C47 C 0.7570(5) 0.03121(19) 0.1872(4) 0.0442(15) Uani 1 1 d . 1
H47A H 0.7066 0.0268 0.2241 0.066 Uiso 1 1 calc R 1
H47B H 0.7981 -0.0003 0.1875 0.066 Uiso 1 1 calc R 1
H47C H 0.7194 0.0383 0.1298 0.066 Uiso 1 1 calc R 1
C48 C 0.6963(4) 0.1380(2) 0.1361(3) 0.0369(13) Uani 1 1 d . 1
H48A H 0.6955 0.1247 0.0788 0.044 Uiso 1 1 calc R 1
H48B H 0.6896 0.1758 0.1315 0.044 Uiso 1 1 calc R 1
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Co1 N2 104.57(18) 4_566 .
N4 Co1 Cl2 105.08(14) 4_566 .
N2 Co1 Cl2 109.92(14) . .
N4 Co1 Cl1 111.00(13) 4_566 .
N2 Co1 Cl1 104.49(14) . .
Cl2 Co1 Cl1 120.75(7) . .
C2 C1 C6 120.3(5) . .
C2 C1 C48 120.6(4) . .
C6 C1 C48 118.9(5) . .
C3 C2 C1 116.5(5) . .
C3 C2 C7 121.4(5) . .
C1 C2 C7 122.1(5) . .
C4 C3 C2 126.0(5) . .
C4 C3 Br1 116.7(4) . .
C2 C3 Br1 117.3(4) . .
C3 C4 C5 116.7(5) . .
C3 C4 C8 120.2(5) . .
C5 C4 C8 123.0(5) . .
C6 C5 C4 120.4(5) . .
C6 C5 C10 118.6(5) . .
C4 C5 C10 120.9(4) . .
C5 C6 C1 119.8(5) . .
C5 C6 C9 120.0(5) . .
C1 C6 C9 120.2(5) . .
C11 C10 C5 118.6(4) . .
C11 C10 H10A 107.7 . .
C5 C10 H10A 107.7 . .
C11 C10 H10B 107.7 . .
C5 C10 H10B 107.7 . .
H10A C10 H10B 107.1 . .
C16 C11 C12 119.3(5) . .
C16 C11 C10 122.3(5) . .
C12 C11 C10 118.4(5) . .
C13 C12 C11 119.0(5) . .
C13 C12 C17 119.9(5) . .
C11 C12 C17 121.1(5) . .
C14 C13 C12 121.6(5) . .
C14 C13 C18 119.5(5) . .
C12 C13 C18 118.9(5) . .
C13 C14 C15 120.5(5) . .
C13 C14 C22 119.4(5) . .
C15 C14 C22 120.1(5) . .
C14 C15 C16 118.9(5) . .
C14 C15 C24 121.0(5) . .
C16 C15 C24 120.1(5) . .
C11 C16 C15 120.5(5) . .
C11 C16 C23 120.3(5) . .
C15 C16 C23 118.8(5) . .
N1 C18 C13 107.2(4) . .
N1 C18 H18A 110.3 . .
C13 C18 H18A 110.3 . .
N1 C18 H18B 110.3 . .
C13 C18 H18B 110.3 . .
H18A C18 H18B 108.5 . .
C19 N1 N2 110.0(5) . .
C19 N1 C18 131.7(5) . .
N2 N1 C18 118.2(4) . .
C21 N2 N1 106.5(5) . .
C21 N2 Co1 125.0(4) . .
N1 N2 Co1 128.4(3) . .
N1 C19 C20 109.9(6) . .
N1 C19 H19 125.0 . .
C20 C19 H19 125.0 . .
C19 C20 C21 104.7(6) . .
C19 C20 H20 127.7 . .
C21 C20 H20 127.7 . .
N2 C21 C20 108.8(6) . .
N2 C21 H21 125.6 . .
C20 C21 H21 125.6 . .
C15 C24 C25 120.8(4) . .
C15 C24 H24A 107.1 . .
C25 C24 H24A 107.1 . .
C15 C24 H24B 107.1 . .
C25 C24 H24B 107.1 . .
H24A C24 H24B 106.8 . .
C26 C25 C30 120.5(5) . .
C26 C25 C24 119.1(4) . .
C30 C25 C24 120.3(5) . .
C27 C26 C25 117.9(5) . .
C27 C26 C31 118.7(5) . .
C25 C26 C31 123.3(5) . .
C26 C27 C28 124.6(5) . .
C26 C27 Br2 119.3(4) . .
C28 C27 Br2 116.1(4) . .
C29 C28 C27 114.7(5) . .
C29 C28 C32 123.9(5) . .
C27 C28 C32 121.3(5) . .
C30 C29 C28 121.2(5) . .
C30 C29 C34 120.0(5) . .
C28 C29 C34 118.7(5) . .
C29 C30 C25 121.0(5) . .
C29 C30 C33 118.6(5) . .
C25 C30 C33 120.3(5) . .
C35 C34 C29 118.9(4) . .
C35 C34 H34A 107.6 . .
C29 C34 H34A 107.6 . .
C35 C34 H34B 107.6 . .
C29 C34 H34B 107.6 . .
H34A C34 H34B 107.0 . .
C40 C35 C36 120.3(5) . .
C40 C35 C34 122.0(5) . .
C36 C35 C34 117.5(5) . .
C37 C36 C35 118.6(5) . .
C37 C36 C41 120.3(5) . .
C35 C36 C41 121.1(5) . .
C38 C37 C36 121.3(5) . .
C38 C37 C42 120.2(4) . .
C36 C37 C42 118.4(5) . .
C39 C38 C37 120.1(4) . .
C39 C38 C46 119.3(5) . .
C37 C38 C46 120.6(5) . .
C38 C39 C40 118.9(5) . .
C38 C39 C48 119.1(4) . .
C40 C39 C48 121.9(5) . .
C35 C40 C39 120.5(5) . .
C35 C40 C47 120.1(5) . .
C39 C40 C47 119.2(5) . .
N3 C42 C37 112.2(4) . .
N3 C42 H42A 109.2 . .
C37 C42 H42A 109.2 . .
N3 C42 H42B 109.2 . .
C37 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
C45 N3 N4 111.2(5) . .
C45 N3 C42 129.1(5) . .
N4 N3 C42 119.6(4) . .
C43 N4 N3 104.8(4) . .
C43 N4 Co1 126.6(4) . 4_665
N3 N4 Co1 126.2(3) . 4_665
N4 C43 C44 110.7(5) . .
N4 C43 H43 124.7 . .
C44 C43 H43 124.7 . .
C43 C44 C45 106.7(5) . .
C43 C44 H44 126.6 . .
C45 C44 H44 126.6 . .
N3 C45 C44 106.5(6) . .
N3 C45 H45 126.7 . .
C44 C45 H45 126.7 . .
C38 C46 H46A 109.5 . .
C38 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C38 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C39 C48 C1 118.9(4) . .
C39 C48 H48A 107.6 . .
C1 C48 H48A 107.6 . .
C39 C48 H48B 107.6 . .
C1 C48 H48B 107.6 . .
H48A C48 H48B 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 2.018(5) 4_566
Co1 N2 2.023(5) .
Co1 Cl2 2.2275(17) .
Co1 Cl1 2.2291(16) .
C1 C2 1.390(7) .
C1 C6 1.419(7) .
C1 C48 1.547(7) .
C2 C3 1.387(7) .
C2 C7 1.509(8) .
C3 C4 1.365(7) .
C3 Br1 1.937(6) .
C4 C5 1.404(7) .
C4 C8 1.525(7) .
C5 C6 1.396(7) .
C5 C10 1.534(7) .
C6 C9 1.504(7) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.511(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C16 1.399(7) .
C11 C12 1.415(7) .
C12 C13 1.401(7) .
C12 C17 1.512(7) .
C13 C14 1.374(7) .
C13 C18 1.554(7) .
C14 C15 1.394(7) .
C14 C22 1.525(8) .
C15 C16 1.421(7) .
C15 C24 1.514(7) .
C16 C23 1.518(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 N1 1.501(7) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
N1 C19 1.321(8) .
N1 N2 1.342(6) .
N2 C21 1.337(7) .
C19 C20 1.335(9) .
C19 H19 0.9500 .
C20 C21 1.411(10) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.531(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.384(7) .
C25 C30 1.407(7) .
C26 C27 1.383(8) .
C26 C31 1.508(7) .
C27 C28 1.435(7) .
C27 Br2 1.885(5) .
C28 C29 1.427(7) .
C28 C32 1.500(8) .
C29 C30 1.381(7) .
C29 C34 1.531(7) .
C30 C33 1.511(7) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.522(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C40 1.387(7) .
C35 C36 1.407(7) .
C36 C37 1.399(7) .
C36 C41 1.501(7) .
C37 C38 1.395(7) .
C37 C42 1.519(7) .
C38 C39 1.392(7) .
C38 C46 1.522(7) .
C39 C40 1.415(7) .
C39 C48 1.501(7) .
C40 C47 1.531(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 N3 1.463(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
N3 C45 1.329(7) .
N3 N4 1.352(6) .
N4 C43 1.332(6) .
N4 Co1 2.018(5) 4_665
C43 C44 1.351(9) .
C43 H43 0.9500 .
C44 C45 1.361(8) .
C44 H44 0.9500 .
C45 H45 0.9500 .
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 H48A 0.9900 .
C48 H48B 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 0.000 0.000 0.000 708.9 225.4
2 0.500 0.500 0.500 708.2 226.0
