#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338886.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_4338886
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Metalloporphyrin-based inclusion materials: exploiting ligating
 topologies and hydrogen-bonding backbones in generating new
 supramolecular architectures.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7351
_journal_page_last               7361
_journal_paper_doi               10.1021/ic0702163
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C61.5 H44 Br2 N6 O Zn'
_chemical_formula_weight         1108.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 110.051(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5409(17)
_cell_length_b                   11.9085(11)
_cell_length_c                   23.836(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4943.9(8)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       PHI-OMEGA
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23414
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.098(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0547P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                4125
_reflns_number_total             4580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0702163-file004.cif
_cod_data_source_block           kkb58drm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C61.50 H44 Br2 N6 O Zn'
_cod_database_code               4338886
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
Zn1 Zn 0.45387(3) 0.30097(5) 0.23258(2) 0.01222(14) Uani 1 1 d .
N1 N 0.5583(2) 0.3814(4) 0.27464(18) 0.0120(9) Uani 1 1 d .
C2 C 0.6245(3) 0.3677(5) 0.2610(2) 0.0157(11) Uani 1 1 d .
C3 C 0.6847(3) 0.4354(5) 0.3008(2) 0.0167(12) Uani 1 1 d .
H3 H 0.7350 0.4404 0.3013 0.020 Uiso 1 1 calc R
C4 C 0.6551(3) 0.4899(5) 0.3373(2) 0.0171(12) Uani 1 1 d .
H4 H 0.6810 0.5399 0.3674 0.021 Uiso 1 1 calc R
C5 C 0.5757(3) 0.4569(4) 0.3212(2) 0.0137(11) Uani 1 1 d .
C6 C 0.5234(3) 0.5002(4) 0.3471(2) 0.0141(11) Uani 1 1 d .
C7 C 0.5543(3) 0.5741(4) 0.4005(2) 0.0147(11) Uani 1 1 d .
C8 C 0.6099(3) 0.5353(5) 0.4519(2) 0.0174(12) Uani 1 1 d .
H8 H 0.6293 0.4630 0.4528 0.021 Uiso 1 1 calc R
C9 C 0.6373(3) 0.6039(5) 0.5024(3) 0.0209(13) Uani 1 1 d .
H9 H 0.6754 0.5774 0.5365 0.025 Uiso 1 1 calc R
C10 C 0.6081(3) 0.7108(5) 0.5021(3) 0.0245(14) Uani 1 1 d .
H10 H 0.6257 0.7561 0.5358 0.029 Uiso 1 1 calc R
C11 C 0.5519(3) 0.7494(5) 0.4504(3) 0.0221(13) Uani 1 1 d .
H11 H 0.5314 0.8208 0.4498 0.026 Uiso 1 1 calc R
C12 C 0.5265(3) 0.6832(5) 0.4002(3) 0.0210(13) Uani 1 1 d .
H12 H 0.4903 0.7114 0.3656 0.025 Uiso 1 1 calc R
C13 C 0.4446(3) 0.4763(4) 0.3272(2) 0.0145(11) Uani 1 1 d .
C14 C 0.3926(3) 0.5103(5) 0.3575(2) 0.0172(12) Uani 1 1 d .
H14 H 0.4047 0.5540 0.3918 0.021 Uiso 1 1 calc R
C15 C 0.3238(3) 0.4669(5) 0.3267(2) 0.0151(11) Uani 1 1 d .
H15 H 0.2791 0.4757 0.3357 0.018 Uiso 1 1 calc R
C16 C 0.3310(3) 0.4046(5) 0.2774(2) 0.0143(11) Uani 1 1 d .
N17 N 0.4063(2) 0.4118(4) 0.27908(18) 0.0129(9) Uani 1 1 d .
C18 C 0.2717(3) 0.3443(4) 0.2351(2) 0.0144(11) Uani 1 1 d .
C19 C 0.1951(3) 0.3509(5) 0.2427(2) 0.0155(11) Uani 1 1 d .
C20 C 0.1745(3) 0.2704(5) 0.2770(3) 0.0229(13) Uani 1 1 d .
H20 H 0.2075 0.2109 0.2934 0.028 Uiso 1 1 calc R
C21 C 0.1051(3) 0.2789(5) 0.2869(3) 0.0261(14) Uani 1 1 d .
H21 H 0.0925 0.2260 0.3106 0.031 Uiso 1 1 calc R
C22 C 0.0545(3) 0.3655(5) 0.2616(3) 0.0256(14) Uani 1 1 d .
H22 H 0.0078 0.3708 0.2679 0.031 Uiso 1 1 calc R
C23 C 0.0748(3) 0.4444(5) 0.2267(3) 0.0247(13) Uani 1 1 d .
H23 H 0.0417 0.5034 0.2097 0.030 Uiso 1 1 calc R
C24 C 0.1443(3) 0.4352(5) 0.2172(3) 0.0202(12) Uani 1 1 d .
H24 H 0.1566 0.4875 0.1929 0.024 Uiso 1 1 calc R
C25 C 0.2791(3) 0.2795(4) 0.1890(2) 0.0150(12) Uani 1 1 d .
C26 C 0.2180(3) 0.2165(5) 0.1476(2) 0.0178(12) Uani 1 1 d .
H26 H 0.1679 0.2114 0.1475 0.021 Uiso 1 1 calc R
C27 C 0.2462(3) 0.1656(5) 0.1087(2) 0.0175(12) Uani 1 1 d .
H27 H 0.2195 0.1192 0.0770 0.021 Uiso 1 1 calc R
C28 C 0.3259(3) 0.1978(4) 0.1262(2) 0.0145(11) Uani 1 1 d .
N29 N 0.3445(2) 0.2669(4) 0.17477(18) 0.0138(9) Uani 1 1 d .
C30 C 0.3772(3) 0.1610(4) 0.0977(2) 0.0156(12) Uani 1 1 d .
C31 C 0.3430(3) 0.0971(5) 0.0404(2) 0.0177(12) Uani 1 1 d .
C32 C 0.3646(3) -0.0127(5) 0.0350(3) 0.0240(13) Uani 1 1 d .
H32 H 0.4016 -0.0471 0.0672 0.029 Uiso 1 1 calc R
C33 C 0.3316(3) -0.0717(6) -0.0179(3) 0.0293(14) Uani 1 1 d .
H33 H 0.3463 -0.1455 -0.0209 0.035 Uiso 1 1 calc R
C34 C 0.2767(4) -0.0208(5) -0.0661(3) 0.0263(14) Uani 1 1 d .
H34 H 0.2549 -0.0597 -0.1018 0.032 Uiso 1 1 calc R
C35 C 0.2547(3) 0.0884(5) -0.0608(2) 0.0244(14) Uani 1 1 d .
H35 H 0.2177 0.1227 -0.0930 0.029 Uiso 1 1 calc R
C36 C 0.2870(3) 0.1470(5) -0.0085(2) 0.0184(12) Uani 1 1 d .
H36 H 0.2714 0.2203 -0.0055 0.022 Uiso 1 1 calc R
C37 C 0.4568(3) 0.1813(5) 0.1188(2) 0.0156(12) Uani 1 1 d .
C38 C 0.5079(3) 0.1497(5) 0.0881(2) 0.0188(12) Uani 1 1 d .
H38 H 0.4946 0.1104 0.0523 0.023 Uiso 1 1 calc R
C39 C 0.5793(3) 0.1875(5) 0.1205(2) 0.0192(12) Uani 1 1 d .
H39 H 0.6239 0.1795 0.1114 0.023 Uiso 1 1 calc R
C40 C 0.5715(3) 0.2421(4) 0.1718(2) 0.0152(11) Uani 1 1 d .
N41 N 0.4976(2) 0.2365(4) 0.17104(18) 0.0135(10) Uani 1 1 d .
C42 C 0.6313(3) 0.3003(5) 0.2146(2) 0.0151(10) Uani 1 1 d .
C43 C 0.7082(3) 0.2973(5) 0.2066(2) 0.0151(10) Uani 1 1 d .
C44 C 0.7623(3) 0.2139(5) 0.2337(3) 0.0213(13) Uani 1 1 d .
H44 H 0.7519 0.1621 0.2591 0.026 Uiso 1 1 calc R
C45 C 0.8307(3) 0.2080(5) 0.2230(3) 0.0233(13) Uani 1 1 d .
H45 H 0.8659 0.1519 0.2410 0.028 Uiso 1 1 calc R
C46 C 0.8470(3) 0.2843(5) 0.1860(2) 0.0232(14) Uani 1 1 d .
H46 H 0.8928 0.2790 0.1784 0.028 Uiso 1 1 calc R
C47 C 0.7956(3) 0.3690(5) 0.1601(3) 0.0238(13) Uani 1 1 d .
H47 H 0.8073 0.4212 0.1355 0.029 Uiso 1 1 calc R
C48 C 0.7262(3) 0.3767(5) 0.1707(3) 0.0203(12) Uani 1 1 d .
H48 H 0.6922 0.4347 0.1539 0.024 Uiso 1 1 calc R
N49 N 0.4506(2) 0.1647(4) 0.29095(19) 0.0143(10) Uani 1 1 d .
C50 C 0.4729(3) 0.1870(5) 0.3496(2) 0.0163(12) Uani 1 1 d .
H50 H 0.4986 0.2539 0.3635 0.020 Uiso 1 1 calc R
C51 C 0.4593(3) 0.1150(5) 0.3905(2) 0.0177(12) Uani 1 1 d .
C52 C 0.4226(3) 0.0130(5) 0.3698(3) 0.0186(12) Uani 1 1 d .
H52 H 0.4129 -0.0378 0.3960 0.022 Uiso 1 1 calc R
C53 C 0.4012(3) -0.0104(5) 0.3100(2) 0.0176(12) Uani 1 1 d .
H53 H 0.3775 -0.0783 0.2952 0.021 Uiso 1 1 calc R
C54 C 0.4149(3) 0.0671(5) 0.2714(2) 0.0167(12) Uani 1 1 d .
H54 H 0.3988 0.0508 0.2308 0.020 Uiso 1 1 calc R
N55 N 0.4815(3) 0.1524(4) 0.44950(19) 0.0164(10) Uani 1 1 d .
H55 H 0.4839 0.2240 0.4547 0.020 Uiso 1 1 calc R
C56 C 0.5000 0.0882(6) 0.5000 0.0146(16) Uani 1 2 d S
O57 O 0.5000 -0.0139(4) 0.5000 0.0182(12) Uani 1 2 d S
Br58 Br 0.70686(4) 0.26010(7) 0.55905(3) 0.0474(2) Uani 1 1 d .
C59 C 0.6862(3) 0.1788(5) 0.4874(3) 0.0250(13) Uani 1 1 d .
C60 C 0.6704(4) 0.0670(6) 0.4881(3) 0.0370(17) Uani 1 1 d .
H60 H 0.6689 0.0325 0.5227 0.044 Uiso 1 1 calc R
C61 C 0.6565(4) 0.0062(7) 0.4358(4) 0.052(2) Uani 1 1 d .
H61 H 0.6465 -0.0704 0.4351 0.063 Uiso 1 1 calc R
C62 C 0.6577(4) 0.0597(8) 0.3850(4) 0.049(2) Uani 1 1 d .
H62 H 0.6482 0.0188 0.3499 0.059 Uiso 1 1 calc R
C63 C 0.6728(4) 0.1722(7) 0.3851(3) 0.044(2) Uani 1 1 d .
H63 H 0.6728 0.2075 0.3503 0.052 Uiso 1 1 calc R
C64 C 0.6882(4) 0.2331(6) 0.4373(3) 0.0344(16) Uani 1 1 d .
H64 H 0.6997 0.3093 0.4384 0.041 Uiso 1 1 calc R
Br65 Br 0.61788(4) 0.41682(6) 1.01030(3) 0.0411(2) Uani 1 1 d .
C66 C 0.5670(3) 0.5284(5) 0.9514(3) 0.0225(13) Uani 1 1 d .
C67 C 0.5342(5) 0.4989(7) 0.8939(3) 0.054(2) Uani 1 1 d .
H67 H 0.5367 0.4248 0.8825 0.065 Uiso 1 1 calc R
C68 C 0.4964(5) 0.5786(7) 0.8515(3) 0.055(2) Uani 1 1 d .
H68 H 0.4747 0.5581 0.8115 0.066 Uiso 1 1 calc R
C69 C 0.4911(3) 0.6850(6) 0.8681(3) 0.0347(16) Uani 1 1 d .
H69 H 0.4647 0.7382 0.8400 0.042 Uiso 1 1 calc R
C70 C 0.5256(4) 0.7149(6) 0.9276(3) 0.045(2) Uani 1 1 d .
H70 H 0.5227 0.7888 0.9393 0.053 Uiso 1 1 calc R
C71 C 0.5640(4) 0.6363(6) 0.9694(3) 0.0366(17) Uani 1 1 d .
H71 H 0.5874 0.6564 1.0092 0.044 Uiso 1 1 calc R
O72 O 0.5000 0.3793(6) 0.5000 0.0287(17) Uani 1 2 d S
H72 H 0.531(4) 0.401(7) 0.513(4) 0.04(3) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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'
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
N41 Zn1 N29 89.29(16) . .
N41 Zn1 N1 89.19(16) . .
N29 Zn1 N1 161.81(17) . .
N41 Zn1 N17 162.09(17) . .
N29 Zn1 N17 88.97(16) . .
N1 Zn1 N17 86.93(16) . .
N41 Zn1 N49 106.57(17) . .
N29 Zn1 N49 92.56(16) . .
N1 Zn1 N49 105.24(16) . .
N17 Zn1 N49 91.32(17) . .
C5 N1 C2 106.6(4) . .
C5 N1 Zn1 127.5(3) . .
C2 N1 Zn1 125.9(3) . .
N1 C2 C42 125.4(5) . .
N1 C2 C3 109.2(5) . .
C42 C2 C3 125.4(5) . .
C4 C3 C2 107.5(5) . .
C4 C3 H3 126.3 . .
C2 C3 H3 126.3 . .
C3 C4 C5 107.6(5) . .
C3 C4 H4 126.2 . .
C5 C4 H4 126.2 . .
N1 C5 C6 125.7(5) . .
N1 C5 C4 109.1(4) . .
C6 C5 C4 125.1(5) . .
C13 C6 C5 124.7(5) . .
C13 C6 C7 117.4(5) . .
C5 C6 C7 117.9(4) . .
C8 C7 C12 118.5(5) . .
C8 C7 C6 120.7(5) . .
C12 C7 C6 120.7(5) . .
C7 C8 C9 120.5(5) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 120.4(5) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 118.9(5) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C12 C11 C10 120.7(6) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C7 120.9(6) . .
C11 C12 H12 119.6 . .
C7 C12 H12 119.6 . .
N17 C13 C6 125.6(5) . .
N17 C13 C14 109.6(4) . .
C6 C13 C14 124.7(5) . .
C15 C14 C13 107.0(5) . .
C15 C14 H14 126.5 . .
C13 C14 H14 126.5 . .
C14 C15 C16 108.0(5) . .
C14 C15 H15 126.0 . .
C16 C15 H15 126.0 . .
N17 C16 C18 125.8(5) . .
N17 C16 C15 108.7(4) . .
C18 C16 C15 125.6(5) . .
C13 N17 C16 106.8(4) . .
C13 N17 Zn1 127.4(3) . .
C16 N17 Zn1 123.1(3) . .
C25 C18 C16 125.9(5) . .
C25 C18 C19 118.7(5) . .
C16 C18 C19 115.4(5) . .
C24 C19 C20 118.7(5) . .
C24 C19 C18 121.6(5) . .
C20 C19 C18 119.7(5) . .
C21 C20 C19 120.2(5) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C22 C21 C20 120.6(6) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 118.8(5) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
C24 C23 C22 120.1(5) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C19 C24 C23 121.4(5) . .
C19 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
N29 C25 C18 126.2(5) . .
N29 C25 C26 109.2(4) . .
C18 C25 C26 124.5(5) . .
C27 C26 C25 107.8(5) . .
C27 C26 H26 126.1 . .
C25 C26 H26 126.1 . .
C26 C27 C28 106.4(5) . .
C26 C27 H27 126.8 . .
C28 C27 H27 126.8 . .
N29 C28 C30 125.3(5) . .
N29 C28 C27 110.0(4) . .
C30 C28 C27 124.7(5) . .
C28 N29 C25 106.7(4) . .
C28 N29 Zn1 126.2(3) . .
C25 N29 Zn1 124.1(3) . .
C37 C30 C28 124.8(5) . .
C37 C30 C31 118.5(5) . .
C28 C30 C31 116.7(5) . .
C32 C31 C36 118.6(5) . .
C32 C31 C30 121.1(5) . .
C36 C31 C30 120.3(5) . .
C31 C32 C33 120.7(6) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C34 C33 C32 120.1(6) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 119.4(6) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C36 C35 C34 120.7(6) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C35 C36 C31 120.5(5) . .
C35 C36 H36 119.7 . .
C31 C36 H36 119.7 . .
N41 C37 C30 125.9(5) . .
N41 C37 C38 109.4(5) . .
C30 C37 C38 124.7(5) . .
C39 C38 C37 108.0(5) . .
C39 C38 H38 126.0 . .
C37 C38 H38 126.0 . .
C38 C39 C40 105.7(5) . .
C38 C39 H39 127.1 . .
C40 C39 H39 127.1 . .
N41 C40 C42 125.0(5) . .
N41 C40 C39 111.0(5) . .
C42 C40 C39 123.8(5) . .
C40 N41 C37 105.8(4) . .
C40 N41 Zn1 127.7(3) . .
C37 N41 Zn1 126.4(3) . .
C40 C42 C2 126.2(5) . .
C40 C42 C43 116.3(5) . .
C2 C42 C43 117.3(5) . .
C48 C43 C44 118.6(5) . .
C48 C43 C42 120.0(5) . .
C44 C43 C42 121.3(5) . .
C45 C44 C43 120.7(5) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C46 C45 C44 120.3(6) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C47 120.1(5) . .
C45 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C46 C47 C48 120.3(5) . .
C46 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
C43 C48 C47 119.9(5) . .
C43 C48 H48 120.1 . .
C47 C48 H48 120.1 . .
C54 N49 C50 118.2(5) . .
C54 N49 Zn1 123.3(4) . .
C50 N49 Zn1 117.3(4) . .
N49 C50 C51 123.1(5) . .
N49 C50 H50 118.5 . .
C51 C50 H50 118.5 . .
C50 C51 N55 116.7(5) . .
C50 C51 C52 118.4(5) . .
N55 C51 C52 124.9(5) . .
C53 C52 C51 118.3(5) . .
C53 C52 H52 120.8 . .
C51 C52 H52 120.8 . .
C52 C53 C54 120.1(5) . .
C52 C53 H53 119.9 . .
C54 C53 H53 119.9 . .
N49 C54 C53 121.9(5) . .
N49 C54 H54 119.1 . .
C53 C54 H54 119.1 . .
C56 N55 C51 127.3(5) . .
C56 N55 H55 116.3 . .
C51 N55 H55 116.3 . .
O57 C56 N55 124.0(3) . 2_656
O57 C56 N55 124.0(3) . .
N55 C56 N55 111.9(6) 2_656 .
C60 C59 C64 122.9(6) . .
C60 C59 Br58 117.8(5) . .
C64 C59 Br58 119.3(5) . .
C59 C60 C61 118.1(7) . .
C59 C60 H60 120.9 . .
C61 C60 H60 120.9 . .
C62 C61 C60 119.8(7) . .
C62 C61 H61 120.1 . .
C60 C61 H61 120.1 . .
C63 C62 C61 121.1(7) . .
C63 C62 H62 119.5 . .
C61 C62 H62 119.5 . .
C62 C63 C64 119.6(8) . .
C62 C63 H63 120.2 . .
C64 C63 H63 120.2 . .
C59 C64 C63 118.5(7) . .
C59 C64 H64 120.7 . .
C63 C64 H64 120.7 . .
C67 C66 C71 121.0(6) . .
C67 C66 Br65 120.0(5) . .
C71 C66 Br65 118.9(5) . .
C66 C67 C68 120.2(7) . .
C66 C67 H67 119.9 . .
C68 C67 H67 119.9 . .
C69 C68 C67 120.1(7) . .
C69 C68 H68 120.0 . .
C67 C68 H68 120.0 . .
C68 C69 C70 119.3(7) . .
C68 C69 H69 120.4 . .
C70 C69 H69 120.4 . .
C71 C70 C69 120.6(7) . .
C71 C70 H70 119.7 . .
C69 C70 H70 119.7 . .
C66 C71 C70 118.8(6) . .
C66 C71 H71 120.6 . .
C70 C71 H71 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N41 2.053(4) .
Zn1 N29 2.064(4) .
Zn1 N1 2.084(4) .
Zn1 N17 2.102(4) .
Zn1 N49 2.152(4) .
N1 C5 1.379(6) .
N1 C2 1.382(7) .
C2 C42 1.407(8) .
C2 C3 1.440(7) .
C3 C4 1.344(8) .
C3 H3 0.9300 .
C4 C5 1.442(7) .
C4 H4 0.9300 .
C5 C6 1.413(7) .
C6 C13 1.402(7) .
C6 C7 1.491(7) .
C7 C8 1.382(8) .
C7 C12 1.397(8) .
C8 C9 1.399(8) .
C8 H8 0.9300 .
C9 C10 1.383(9) .
C9 H9 0.9300 .
C10 C11 1.390(9) .
C10 H10 0.9300 .
C11 C12 1.374(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 N17 1.360(7) .
C13 C14 1.446(7) .
C14 C15 1.338(8) .
C14 H14 0.9300 .
C15 C16 1.435(7) .
C15 H15 0.9300 .
C16 N17 1.386(6) .
C16 C18 1.407(8) .
C18 C25 1.387(7) .
C18 C19 1.495(7) .
C19 C24 1.368(8) .
C19 C20 1.396(8) .
C20 C21 1.389(8) .
C20 H20 0.9300 .
C21 C22 1.385(9) .
C21 H21 0.9300 .
C22 C23 1.389(9) .
C22 H22 0.9300 .
C23 C24 1.386(8) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 N29 1.375(6) .
C25 C26 1.434(7) .
C26 C27 1.354(8) .
C26 H26 0.9300 .
C27 C28 1.443(7) .
C27 H27 0.9300 .
C28 N29 1.364(7) .
C28 C30 1.415(7) .
C30 C37 1.408(8) .
C30 C31 1.500(7) .
C31 C32 1.386(8) .
C31 C36 1.400(8) .
C32 C33 1.390(8) .
C32 H32 0.9300 .
C33 C34 1.387(9) .
C33 H33 0.9300 .
C34 C35 1.382(9) .
C34 H34 0.9300 .
C35 C36 1.373(8) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 N41 1.382(7) .
C37 C38 1.431(8) .
C38 C39 1.360(8) .
C38 H38 0.9300 .
C39 C40 1.435(8) .
C39 H39 0.9300 .
C40 N41 1.366(7) .
C40 C42 1.405(7) .
C42 C43 1.501(6) .
C43 C48 1.391(8) .
C43 C44 1.401(8) .
C44 C45 1.379(8) .
C44 H44 0.9300 .
C45 C46 1.371(8) .
C45 H45 0.9300 .
C46 C47 1.379(9) .
C46 H46 0.9300 .
C47 C48 1.397(8) .
C47 H47 0.9300 .
C48 H48 0.9300 .
N49 C54 1.340(7) .
N49 C50 1.342(7) .
C50 C51 1.384(8) .
C50 H50 0.9300 .
C51 N55 1.397(7) .
C51 C52 1.397(8) .
C52 C53 1.372(8) .
C52 H52 0.9300 .
C53 C54 1.386(8) .
C53 H53 0.9300 .
C54 H54 0.9300 .
N55 C56 1.367(6) .
N55 H55 0.8600 .
C56 O57 1.215(9) .
C56 N55 1.367(6) 2_656
Br58 C59 1.885(6) .
C59 C60 1.365(9) .
C59 C64 1.369(9) .
C60 C61 1.388(11) .
C60 H60 0.9300 .
C61 C62 1.377(12) .
C61 H61 0.9300 .
C62 C63 1.368(12) .
C62 H62 0.9300 .
C63 C64 1.383(10) .
C63 H63 0.9300 .
C64 H64 0.9300 .
Br65 C66 1.928(6) .
C66 C67 1.342(9) .
C66 C71 1.361(9) .
C67 C68 1.389(11) .
C67 H67 0.9300 .
C68 C69 1.341(11) .
C68 H68 0.9300 .
C69 C70 1.389(10) .
C69 H69 0.9300 .
C70 C71 1.374(10) .
C70 H70 0.9300 .
C71 H71 0.9300 .
O72 H72 0.60(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N55 H55 O72 0.86 2.11 2.930(8) 158.9 1
C11 H11 O57 0.93 2.48 3.325(7) 152.0 1_565
C67 H67 N41 0.93 2.55 3.448(9) 162.3 2_656
