#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:03:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179949 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/44/7024448.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_7024448
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 N4 Zn'
_chemical_formula_sum            'C48 H54 Br2 Cl2 N4 Zn'
_chemical_formula_weight         983.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.629(2)
_cell_length_b                   18.9786(18)
_cell_length_c                   34.265(3)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.17
_cell_volume                     14065(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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.1083
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            70819
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.8393
_exptl_absorpt_correction_T_min  0.7743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00046(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         15804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.2206
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1253P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2648
_refine_ls_wR_factor_ref         0.2901
_reflns_number_gt                6084
_reflns_number_total             15804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917089h.txt
_cod_data_source_block           e1447c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pbca
_cod_database_code               7024448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C25 C 1.0979(3) 0.5859(3) 0.39651(11) 0.0446(10) Uani 1 1 d G
C26 C 1.1190(3) 0.5394(2) 0.36812(15) 0.0446(10) Uani 1 1 d G
C27 C 1.1292(3) 0.5631(3) 0.33027(13) 0.0446(10) Uani 1 1 d G
C28 C 1.1182(3) 0.6332(3) 0.32080(11) 0.0446(10) Uani 1 1 d G
C29 C 1.0970(3) 0.6796(2) 0.34919(15) 0.0446(10) Uani 1 1 d G
C30 C 1.0869(3) 0.6560(3) 0.38704(13) 0.0446(10) Uani 1 1 d G
Zn1 Zn 0.72179(5) 0.37583(5) 0.24889(3) 0.0400(3) Uani 1 1 d .
Cl1 Cl 0.64289(12) 0.31259(13) 0.22540(8) 0.0590(7) Uani 1 1 d .
Cl2 Cl 0.80444(12) 0.32424(12) 0.27443(8) 0.0533(6) Uani 1 1 d .
C1 C 0.8375(4) 0.6799(4) 0.3484(2) 0.0341(8) Uani 1 1 d .
C2 C 0.8109(4) 0.6292(4) 0.3213(2) 0.0341(8) Uani 1 1 d .
C3 C 0.8047(4) 0.5614(4) 0.3295(2) 0.0341(8) Uani 1 1 d .
C4 C 0.8176(4) 0.5360(4) 0.3687(2) 0.0341(8) Uani 1 1 d .
C5 C 0.8403(4) 0.5833(4) 0.3969(2) 0.0341(8) Uani 1 1 d .
C6 C 0.8482(4) 0.6542(4) 0.3874(2) 0.0341(8) Uani 1 1 d .
C7 C 0.7978(5) 0.6530(5) 0.2780(3) 0.057(3) Uani 1 1 d .
H7A H 0.8371 0.6575 0.2639 0.086 Uiso 1 1 calc R
H7B H 0.7765 0.6986 0.2781 0.086 Uiso 1 1 calc R
H7C H 0.7718 0.6178 0.2651 0.086 Uiso 1 1 calc R
C8 C 0.7772(4) 0.5100(4) 0.3023(2) 0.035(2) Uani 1 1 d .
H8A H 0.7896 0.5235 0.2755 0.042 Uiso 1 1 calc R
H8B H 0.7962 0.4635 0.3077 0.042 Uiso 1 1 calc R
N1 N 0.7126(3) 0.5012(4) 0.30260(18) 0.0320(8) Uani 1 1 d .
N2 N 0.6819(3) 0.4465(4) 0.28757(18) 0.0320(8) Uani 1 1 d .
C9 C 0.6217(4) 0.4579(4) 0.2919(2) 0.0320(8) Uani 1 1 d .
H9 H 0.5893 0.4280 0.2833 0.038 Uiso 1 1 calc R
C10 C 0.6151(4) 0.5178(4) 0.3102(2) 0.0320(8) Uani 1 1 d .
H10 H 0.5762 0.5367 0.3179 0.038 Uiso 1 1 calc R
C11 C 0.6703(4) 0.5501(4) 0.3170(2) 0.0320(8) Uani 1 1 d .
H11 H 0.6781 0.5947 0.3286 0.038 Uiso 1 1 calc R
C12 C 0.8033(5) 0.4608(5) 0.3819(4) 0.071(4) Uani 1 1 d .
H12A H 0.8420 0.4363 0.3880 0.107 Uiso 1 1 calc R
H12B H 0.7817 0.4357 0.3610 0.107 Uiso 1 1 calc R
H12C H 0.7771 0.4622 0.4052 0.107 Uiso 1 1 calc R
C13 C 0.8655(4) 0.7069(5) 0.4193(2) 0.039(2) Uani 1 1 d .
H13A H 0.8756 0.6814 0.4434 0.058 Uiso 1 1 calc R
H13B H 0.8306 0.7386 0.4241 0.058 Uiso 1 1 calc R
H13C H 0.9015 0.7344 0.4109 0.058 Uiso 1 1 calc R
C14 C 0.8494(4) 0.5608(5) 0.4389(3) 0.043(2) Uani 1 1 d .
H14A H 0.8424 0.5093 0.4402 0.052 Uiso 1 1 calc R
H14B H 0.8165 0.5833 0.4546 0.052 Uiso 1 1 calc R
C15 C 0.9130(4) 0.5764(5) 0.4598(2) 0.0360(15) Uani 1 1 d .
C16 C 0.9121(4) 0.6063(5) 0.4959(2) 0.0360(15) Uani 1 1 d .
C17 C 0.9708(4) 0.6167(5) 0.5113(2) 0.042(2) Uani 1 1 d .
Br1 Br 0.97086(5) 0.66564(6) 0.56309(3) 0.0578(3) Uani 1 1 d .
C18 C 1.0285(4) 0.6057(4) 0.4956(3) 0.038(2) Uani 1 1 d .
C19 C 1.0254(4) 0.5766(4) 0.4584(2) 0.0329(19) Uani 1 1 d .
C20 C 0.9659(4) 0.5541(5) 0.4391(3) 0.044(2) Uani 1 1 d .
C21 C 0.8507(4) 0.6263(6) 0.5158(3) 0.055(3) Uani 1 1 d .
H21A H 0.8257 0.6547 0.4979 0.083 Uiso 1 1 calc R
H21B H 0.8594 0.6536 0.5395 0.083 Uiso 1 1 calc R
H21C H 0.8281 0.5834 0.5228 0.083 Uiso 1 1 calc R
C22 C 1.0853(5) 0.6203(7) 0.5173(3) 0.063(3) Uani 1 1 d .
H22A H 1.1001 0.6677 0.5109 0.095 Uiso 1 1 calc R
H22B H 1.1169 0.5855 0.5103 0.095 Uiso 1 1 calc R
H22C H 1.0768 0.6174 0.5454 0.095 Uiso 1 1 calc R
C23 C 0.9658(5) 0.5205(6) 0.4023(2) 0.058(3) Uani 1 1 d .
H23A H 1.0017 0.4891 0.4004 0.086 Uiso 1 1 calc R
H23B H 0.9680 0.5561 0.3816 0.086 Uiso 1 1 calc R
H23C H 0.9278 0.4929 0.3993 0.086 Uiso 1 1 calc R
C24 C 1.0847(4) 0.5544(6) 0.4391(3) 0.048(2) Uani 1 1 d .
H24A H 1.0848 0.5023 0.4372 0.058 Uiso 1 1 calc R
H24B H 1.1194 0.5680 0.4564 0.058 Uiso 1 1 calc R
C31 C 1.1378(5) 0.4612(5) 0.3757(2) 0.045(2) Uani 1 1 d .
H31A H 1.1533 0.4402 0.3515 0.067 Uiso 1 1 calc R
H31B H 1.1016 0.4347 0.3848 0.067 Uiso 1 1 calc R
H31C H 1.1702 0.4595 0.3957 0.067 Uiso 1 1 calc R
C32 C 1.1554(4) 0.5124(7) 0.2998(3) 0.045(2) Uani 1 1 d .
H32A H 1.1472 0.5307 0.2732 0.067 Uiso 1 1 calc R
H32B H 1.1354 0.4658 0.3023 0.067 Uiso 1 1 calc R
C33 C 0.8168(4) 0.4571(6) 0.1994(2) 0.045(2) Uani 1 1 d .
H33 H 0.8493 0.4263 0.2068 0.067 Uiso 1 1 calc R
N3 N 0.7265(4) 0.5052(5) 0.1937(2) 0.054(2) Uani 1 1 d .
N4 N 0.7545(4) 0.4472(4) 0.20906(18) 0.044(2) Uani 1 1 d .
C34 C 0.8245(5) 0.5185(7) 0.1774(2) 0.061(3) Uani 1 1 d .
H34 H 0.8622 0.5363 0.1672 0.073 Uiso 1 1 calc R
C35 C 0.7667(5) 0.5483(6) 0.1735(3) 0.054(3) Uani 1 1 d .
H35 H 0.7566 0.5900 0.1596 0.064 Uiso 1 1 calc R
C36 C 1.0718(4) 0.7048(5) 0.4153(2) 0.043(2) Uani 1 1 d .
H36A H 1.0271 0.7133 0.4149 0.065 Uiso 1 1 calc R
H36B H 1.0937 0.7491 0.4101 0.065 Uiso 1 1 calc R
H36C H 1.0838 0.6868 0.4410 0.065 Uiso 1 1 calc R
C37 C 1.1418(6) 0.6644(7) 0.2786(3) 0.043(2) Uani 1 1 d .
H37A H 1.1062 0.6706 0.2612 0.065 Uiso 1 1 calc R
H37B H 1.1710 0.6312 0.2667 0.065 Uiso 1 1 calc R
H37C H 1.1622 0.7099 0.2826 0.065 Uiso 1 1 calc R
C38 C 1.0838(5) 0.7601(6) 0.3392(3) 0.052(3) Uani 1 1 d .
H38A H 1.1176 0.7881 0.3510 0.062 Uiso 1 1 calc R
H38B H 1.0875 0.7654 0.3106 0.062 Uiso 1 1 calc R
C39 C 1.0241(4) 0.8537(5) 0.3716(2) 0.037(2) Uani 1 1 d .
C40 C 0.9645(4) 0.8837(6) 0.3806(2) 0.044(2) Uani 1 1 d .
Br2 Br 0.96253(5) 0.96968(5) 0.40900(3) 0.0603(3) Uani 1 1 d .
C41 C 0.9093(4) 0.8499(4) 0.3681(2) 0.036(2) Uani 1 1 d .
C42 C 0.9113(4) 0.7874(4) 0.34980(19) 0.0250(17) Uani 1 1 d .
C43 C 0.9667(4) 0.7588(4) 0.3392(2) 0.0283(17) Uani 1 1 d .
C44 C 1.0229(4) 0.7948(5) 0.3514(2) 0.039(2) Uani 1 1 d .
C45 C 1.0782(4) 0.8913(4) 0.3836(3) 0.038(2) Uani 1 1 d .
H45A H 1.0877 0.8795 0.4108 0.057 Uiso 1 1 calc R
H45B H 1.0708 0.9420 0.3814 0.057 Uiso 1 1 calc R
H45C H 1.1131 0.8779 0.3670 0.057 Uiso 1 1 calc R
C46 C 0.8451(4) 0.8846(6) 0.3863(3) 0.038(2) Uani 1 1 d .
H46A H 0.8115 0.8799 0.3673 0.057 Uiso 1 1 calc R
H46B H 0.8519 0.9346 0.3921 0.057 Uiso 1 1 calc R
H46C H 0.8339 0.8599 0.4104 0.057 Uiso 1 1 calc R
C47 C 0.9695(4) 0.6965(5) 0.3118(2) 0.036(2) Uani 1 1 d .
H47A H 0.9848 0.6551 0.3259 0.054 Uiso 1 1 calc R
H47B H 0.9975 0.7073 0.2901 0.054 Uiso 1 1 calc R
H47C H 0.9281 0.6867 0.3015 0.054 Uiso 1 1 calc R
C48 C 0.8468(4) 0.7521(4) 0.3378(2) 0.034(2) Uani 1 1 d .
H48A H 0.8132 0.7803 0.3497 0.041 Uiso 1 1 calc R
H48B H 0.8423 0.7559 0.3091 0.041 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'
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'
Zn Zn 0.2839 1.4301 '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'
H H 0.0000 0.0000 '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
C26 C25 C30 120.0 . .
C26 C25 C24 117.3(5) . .
C30 C25 C24 122.6(5) . .
C27 C26 C25 120.0 . .
C27 C26 C31 115.0(4) . .
C25 C26 C31 124.9(4) . .
C26 C27 C28 120.0 . .
C26 C27 C32 119.6(6) . .
C28 C27 C32 120.4(6) . .
C29 C28 C27 120.0 . .
C29 C28 C37 119.3(6) . .
C27 C28 C37 119.8(5) . .
C28 C29 C30 120.0 . .
C28 C29 C38 121.2(4) . .
C30 C29 C38 118.8(4) . .
C36 C30 C29 118.4(5) . .
C36 C30 C25 121.3(5) . .
C29 C30 C25 120.0 . .
N4 Zn1 N2 98.2(3) . .
N4 Zn1 Cl2 106.1(2) . .
N2 Zn1 Cl2 111.6(2) . .
N4 Zn1 Cl1 112.2(2) . .
N2 Zn1 Cl1 105.0(2) . .
Cl2 Zn1 Cl1 121.34(10) . .
C48 C1 C6 122.5(7) . .
C48 C1 C2 121.8(7) . .
C6 C1 C2 115.5(7) . .
C3 C2 C1 123.3(8) . .
C3 C2 C7 117.4(7) . .
C1 C2 C7 118.7(7) . .
C2 C3 C4 119.9(7) . .
C2 C3 C8 123.5(8) . .
C4 C3 C8 116.2(7) . .
C5 C4 C3 119.3(8) . .
C5 C4 C12 117.6(8) . .
C3 C4 C12 123.0(7) . .
C6 C5 C4 119.9(7) . .
C6 C5 C14 118.5(7) . .
C4 C5 C14 121.1(8) . .
C5 C6 C1 121.5(7) . .
C5 C6 C13 119.7(7) . .
C1 C6 C13 118.7(7) . .
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 118.3(7) . .
N1 C8 H8A 107.7 . .
C3 C8 H8A 107.7 . .
N1 C8 H8B 107.7 . .
C3 C8 H8B 107.7 . .
H8A C8 H8B 107.1 . .
N2 N1 C11 109.2(7) . .
N2 N1 C8 125.6(6) . .
C11 N1 C8 125.2(7) . .
C9 N2 N1 108.4(6) . .
C9 N2 Zn1 125.8(5) . .
N1 N2 Zn1 122.9(5) . .
C10 C9 N2 107.7(8) . .
C10 C9 H9 126.1 . .
N2 C9 H9 126.1 . .
C9 C10 C11 112.1(8) . .
C9 C10 H10 124.0 . .
C11 C10 H10 124.0 . .
C10 C11 N1 102.5(7) . .
C10 C11 H11 128.8 . .
N1 C11 H11 128.8 . .
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 119.5(7) . .
C5 C14 H14A 107.4 . .
C15 C14 H14A 107.4 . .
C5 C14 H14B 107.4 . .
C15 C14 H14B 107.4 . .
H14A C14 H14B 107.0 . .
C16 C15 C20 126.5(8) . .
C16 C15 C14 118.5(8) . .
C20 C15 C14 114.9(7) . .
C15 C16 C17 113.0(8) . .
C15 C16 C21 121.3(8) . .
C17 C16 C21 125.8(8) . .
C18 C17 C16 131.3(8) . .
C18 C17 Br1 114.6(6) . .
C16 C17 Br1 113.8(7) . .
C17 C18 C19 112.0(8) . .
C17 C18 C22 122.3(8) . .
C19 C18 C22 125.7(8) . .
C18 C19 C24 118.2(8) . .
C18 C19 C20 123.7(8) . .
C24 C19 C20 117.2(8) . .
C15 C20 C23 125.8(8) . .
C15 C20 C19 112.7(8) . .
C23 C20 C19 121.2(8) . .
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 . .
C18 C22 H22A 109.5 . .
C18 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C18 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C19 C24 C25 116.5(7) . .
C19 C24 H24A 108.2 . .
C25 C24 H24A 108.2 . .
C19 C24 H24B 108.2 . .
C25 C24 H24B 108.2 . .
H24A C24 H24B 107.3 . .
C26 C31 H31A 109.5 . .
C26 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C26 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C27 C32 N3 108.9(7) . 6_656
C27 C32 H32A 109.9 . .
N3 C32 H32A 109.9 6_656 .
C27 C32 H32B 109.9 . .
N3 C32 H32B 109.9 6_656 .
H32A C32 H32B 108.3 . .
C34 C33 N4 110.8(8) . .
C34 C33 H33 124.6 . .
N4 C33 H33 124.6 . .
N4 N3 C35 113.2(8) . .
N4 N3 C32 116.9(8) . 6_556
C35 N3 C32 129.8(8) . 6_556
N3 N4 C33 103.1(8) . .
N3 N4 Zn1 129.7(6) . .
C33 N4 Zn1 125.4(6) . .
C35 C34 C33 106.6(10) . .
C35 C34 H34 126.7 . .
C33 C34 H34 126.7 . .
C34 C35 N3 106.2(9) . .
C34 C35 H35 126.9 . .
N3 C35 H35 126.9 . .
C30 C36 H36A 109.5 . .
C30 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C30 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C28 C37 H37A 109.5 . .
C28 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C28 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C44 C38 C29 120.7(8) . .
C44 C38 H38A 107.2 . .
C29 C38 H38A 107.2 . .
C44 C38 H38B 107.2 . .
C29 C38 H38B 107.2 . .
H38A C38 H38B 106.8 . .
C44 C39 C45 126.3(9) . .
C44 C39 C40 115.4(8) . .
C45 C39 C40 118.2(8) . .
C41 C40 C39 120.6(9) . .
C41 C40 Br2 121.5(7) . .
C39 C40 Br2 117.9(6) . .
C42 C41 C40 120.8(9) . .
C42 C41 C46 123.6(8) . .
C40 C41 C46 114.2(7) . .
C41 C42 C43 120.3(8) . .
C41 C42 C48 117.4(7) . .
C43 C42 C48 122.0(6) . .
C42 C43 C44 118.1(7) . .
C42 C43 C47 120.8(7) . .
C44 C43 C47 120.7(7) . .
C39 C44 C43 124.5(8) . .
C39 C44 C38 119.4(9) . .
C43 C44 C38 116.1(8) . .
C39 C45 H45A 109.5 . .
C39 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C39 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 H47A 109.5 . .
C43 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C43 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C1 C48 C42 117.2(6) . .
C1 C48 H48A 108.0 . .
C42 C48 H48A 108.0 . .
C1 C48 H48B 108.0 . .
C42 C48 H48B 108.0 . .
H48A C48 H48B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C25 C26 1.3900 .
C25 C30 1.3900 .
C25 C24 1.604(10) .
C26 C27 1.3900 .
C26 C31 1.562(10) .
C27 C28 1.3900 .
C27 C32 1.530(9) .
C28 C29 1.3900 .
C28 C37 1.645(9) .
C29 C30 1.3900 .
C29 C38 1.590(10) .
C30 C36 1.380(10) .
Zn1 N4 2.048(8) .
Zn1 N2 2.073(6) .
Zn1 Cl2 2.218(3) .
Zn1 Cl1 2.236(2) .
C1 C48 1.432(11) .
C1 C6 1.441(11) .
C1 C2 1.457(11) .
C2 C3 1.322(11) .
C2 C7 1.577(12) .
C3 C4 1.456(11) .
C3 C8 1.475(11) .
C4 C5 1.406(11) .
C4 C12 1.529(12) .
C5 C6 1.395(11) .
C5 C14 1.515(11) .
C6 C13 1.528(11) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 N1 1.408(11) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
N1 N2 1.336(9) .
N1 C11 1.392(10) .
N2 C9 1.328(10) .
C9 C10 1.306(11) .
C9 H9 0.9500 .
C10 C11 1.363(12) .
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 1.579(11) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.359(12) .
C15 C20 1.410(13) .
C16 C17 1.389(11) .
C16 C21 1.540(12) .
C17 C18 1.375(12) .
C17 Br1 2.004(9) .
C18 C19 1.391(12) .
C18 C22 1.463(12) .
C19 C24 1.503(12) .
C19 C20 1.508(11) .
C20 C23 1.414(13) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
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 H24A 0.9900 .
C24 H24B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 N3 1.560(12) 6_656
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.397(15) .
C33 N4 1.400(11) .
C33 H33 0.9500 .
N3 N4 1.361(10) .
N3 C35 1.379(13) .
N3 C32 1.560(12) 6_556
C34 C35 1.378(13) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C44 1.529(12) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C44 1.316(12) .
C39 C45 1.430(11) .
C39 C40 1.443(12) .
C40 C41 1.421(12) .
C40 Br2 1.901(11) .
C41 C42 1.342(10) .
C41 C46 1.661(13) .
C42 C43 1.363(11) .
C42 C48 1.602(12) .
C43 C44 1.456(12) .
C43 C47 1.512(11) .
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 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 0.289 0.031 0.005 7082.8 2746.9
