#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338889.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_4338889
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            'C62.33 H46.33 Cl N8 O Zn'
_chemical_formula_weight         1024.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   39.6465(13)
_cell_length_b                   39.6465(13)
_cell_length_c                   17.0551(12)
_cell_measurement_temperature    100(2)
_cell_volume                     23216(2)
_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 3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38435
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9337
_exptl_absorpt_correction_T_min  0.8640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             9564
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1436P)²+130.4677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2149
_reflns_number_gt                7356
_reflns_number_total             9092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0702163-file003.cif
_cod_data_source_block           kkb59cm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal'
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      R-3
_cod_database_code               4338889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.219556(12) 0.041711(12) 0.49948(2) 0.03128(18) Uani 1 1 d .
N1 N 0.24108(9) 0.03121(9) 0.39703(19) 0.0330(7) Uani 1 1 d .
C2 C 0.21967(11) 0.01091(11) 0.3324(2) 0.0353(8) Uani 1 1 d .
C3 C 0.24521(12) 0.01546(12) 0.2689(2) 0.0385(9) Uani 1 1 d .
H3 H 0.2378 0.0045 0.2180 0.046 Uiso 1 1 calc R
C4 C 0.28204(12) 0.03837(12) 0.2955(2) 0.0377(9) Uani 1 1 d .
H4 H 0.3053 0.0465 0.2665 0.045 Uiso 1 1 calc R
C5 C 0.27937(11) 0.04804(10) 0.3750(2) 0.0321(8) Uani 1 1 d .
C6 C 0.31166(11) 0.06919(10) 0.4250(2) 0.0312(8) Uani 1 1 d .
C7 C 0.35124(11) 0.08484(11) 0.3909(2) 0.0341(8) Uani 1 1 d .
C8 C 0.36473(13) 0.11372(13) 0.3333(2) 0.0450(10) Uani 1 1 d .
H8 H 0.3485 0.1234 0.3158 0.054 Uiso 1 1 calc R
C9 C 0.40131(14) 0.12826(14) 0.3016(3) 0.0567(13) Uani 1 1 d .
H9 H 0.4101 0.1479 0.2625 0.068 Uiso 1 1 calc R
C10 C 0.42532(13) 0.11442(16) 0.3265(3) 0.0582(14) Uani 1 1 d .
H10 H 0.4506 0.1246 0.3044 0.070 Uiso 1 1 calc R
C11 C 0.41288(12) 0.08639(15) 0.3823(3) 0.0501(11) Uani 1 1 d .
H11 H 0.4297 0.0772 0.3994 0.060 Uiso 1 1 calc R
C12 C 0.37571(11) 0.07079(12) 0.4150(2) 0.0370(9) Uani 1 1 d .
H12 H 0.3671 0.0508 0.4533 0.044 Uiso 1 1 calc R
C13 C 0.30901(11) 0.07591(10) 0.5055(2) 0.0309(8) Uani 1 1 d .
C14 C 0.34218(11) 0.09653(11) 0.5564(2) 0.0346(8) Uani 1 1 d .
H14 H 0.3688 0.1068 0.5425 0.041 Uiso 1 1 calc R
C15 C 0.32827(11) 0.09851(11) 0.6277(2) 0.0337(8) Uani 1 1 d .
H15 H 0.3433 0.1103 0.6733 0.040 Uiso 1 1 calc R
C16 C 0.28657(11) 0.07949(10) 0.6217(2) 0.0316(8) Uani 1 1 d .
N17 N 0.27551(9) 0.06544(9) 0.54646(18) 0.0313(7) Uani 1 1 d .
C18 C 0.26128(11) 0.07587(10) 0.6826(2) 0.0329(8) Uani 1 1 d .
C19 C 0.27901(11) 0.09391(11) 0.7601(2) 0.0344(8) Uani 1 1 d .
C20 C 0.30470(11) 0.13376(11) 0.7671(2) 0.0369(9) Uani 1 1 d .
H20 H 0.3106 0.1499 0.7221 0.044 Uiso 1 1 calc R
C21 C 0.32182(13) 0.15042(13) 0.8381(2) 0.0428(9) Uani 1 1 d .
H21 H 0.3395 0.1776 0.8414 0.051 Uiso 1 1 calc R
C22 C 0.31313(15) 0.12736(15) 0.9044(3) 0.0528(11) Uani 1 1 d .
H22 H 0.3247 0.1386 0.9534 0.063 Uiso 1 1 calc R
C23 C 0.28738(17) 0.08773(15) 0.8982(3) 0.0574(13) Uani 1 1 d .
H23 H 0.2813 0.0718 0.9435 0.069 Uiso 1 1 calc R
C24 C 0.27054(14) 0.07119(13) 0.8277(2) 0.0446(10) Uani 1 1 d .
H1 H 0.2529 0.0440 0.8248 0.054 Uiso 1 1 calc R
C25 C 0.22014(11) 0.05577(11) 0.6768(2) 0.0351(8) Uani 1 1 d .
C26 C 0.19396(13) 0.05389(12) 0.7381(3) 0.0467(11) Uani 1 1 d .
H26 H 0.2012 0.0659 0.7882 0.056 Uiso 1 1 calc R
C27 C 0.15772(13) 0.03219(12) 0.7110(3) 0.0497(11) Uani 1 1 d .
H27 H 0.1344 0.0261 0.7382 0.060 Uiso 1 1 calc R
C28 C 0.16027(11) 0.01966(11) 0.6335(3) 0.0379(9) Uani 1 1 d .
N29 N 0.19897(9) 0.03582(9) 0.61333(19) 0.0337(7) Uani 1 1 d .
C30 C 0.12835(11) -0.00511(11) 0.5864(3) 0.0383(9) Uani 1 1 d .
C31 C 0.08822(7) -0.02326(9) 0.6215(2) 0.0465(10) Uani 1 1 d G
C32 C 0.08080(10) -0.04259(10) 0.6929(2) 0.0707(16) Uani 1 1 d G
H32 H 0.1010 -0.0444 0.7191 0.085 Uiso 1 1 calc R
C33 C 0.04387(13) -0.05923(11) 0.7260(2) 0.099(3) Uani 1 1 d G
H33 H 0.0388 -0.0724 0.7748 0.119 Uiso 1 1 calc R
C34 C 0.01436(9) -0.05653(12) 0.6877(3) 0.093(3) Uani 1 1 d G
H34 H -0.0109 -0.0679 0.7103 0.111 Uiso 1 1 calc R
C35 C 0.02178(8) -0.03720(13) 0.6163(3) 0.105(3) Uani 1 1 d G
H35 H 0.0016 -0.0354 0.5901 0.126 Uiso 1 1 calc R
C36 C 0.05872(10) -0.02056(11) 0.5832(2) 0.0796(18) Uani 1 1 d G
H36 H 0.0638 -0.0073 0.5344 0.096 Uiso 1 1 calc R
C37 C 0.13055(11) -0.01545(11) 0.5088(3) 0.0383(9) Uani 1 1 d .
C38 C 0.09851(13) -0.04372(14) 0.4626(3) 0.0508(11) Uani 1 1 d .
H38 H 0.0722 -0.0588 0.4794 0.061 Uiso 1 1 calc R
C39 C 0.11237(13) -0.04490(14) 0.3916(3) 0.0517(11) Uani 1 1 d .
H39 H 0.0977 -0.0607 0.3487 0.062 Uiso 1 1 calc R
C40 C 0.15362(12) -0.01768(12) 0.3926(2) 0.0397(9) Uani 1 1 d .
N41 N 0.16400(9) -0.00021(9) 0.4647(2) 0.0367(7) Uani 1 1 d .
C42 C 0.17870(12) -0.01180(11) 0.3299(2) 0.0381(9) Uani 1 1 d .
C43 C 0.16060(12) -0.03152(12) 0.2538(3) 0.0430(10) Uani 1 1 d .
C44 C 0.15915(12) -0.06510(13) 0.2301(3) 0.0425(9) Uani 1 1 d .
H44 H 0.1689 -0.0773 0.2639 0.051 Uiso 1 1 calc R
C45 C 0.14378(13) -0.08204(13) 0.1576(3) 0.0490(11) Uani 1 1 d .
H45 H 0.1439 -0.1050 0.1420 0.059 Uiso 1 1 calc R
C46 C 0.12872(15) -0.06581(16) 0.1096(3) 0.0602(13) Uani 1 1 d .
H46 H 0.1194 -0.0764 0.0590 0.072 Uiso 1 1 calc R
C47 C 0.1271(3) -0.0342(2) 0.1345(4) 0.113(3) Uani 1 1 d .
H47 H 0.1144 -0.0241 0.1030 0.136 Uiso 1 1 calc R
C48 C 0.1439(3) -0.0161(2) 0.2062(4) 0.106(3) Uani 1 1 d .
H48 H 0.1437 0.0068 0.2216 0.127 Uiso 1 1 calc R
N49 N 0.22507(9) 0.09619(9) 0.46517(18) 0.0324(7) Uani 1 1 d .
C50 C 0.23821(12) 0.12590(12) 0.5154(2) 0.0382(9) Uani 1 1 d .
H50 H 0.2403 0.1210 0.5692 0.046 Uiso 1 1 calc R
C51 C 0.24887(13) 0.16326(11) 0.4935(2) 0.0372(9) Uani 1 1 d .
H51 H 0.2577 0.1832 0.5320 0.045 Uiso 1 1 calc R
C52 C 0.24691(10) 0.17202(10) 0.4160(2) 0.0291(7) Uani 1 1 d .
C53 C 0.23071(15) 0.14089(12) 0.3644(2) 0.0498(12) Uani 1 1 d .
H53 H 0.2266 0.1447 0.3110 0.060 Uiso 1 1 calc R
C54 C 0.22060(15) 0.10437(12) 0.3919(3) 0.0499(11) Uani 1 1 d .
H54 H 0.2096 0.0834 0.3555 0.060 Uiso 1 1 calc R
N55 N 0.26086(9) 0.21065(8) 0.39544(17) 0.0320(7) Uani 1 1 d .
H55 H 0.2696 0.2275 0.4343 0.038 Uiso 1 1 calc R
C56 C 0.26281(11) 0.22607(10) 0.3218(2) 0.0324(8) Uani 1 1 d .
O57 O 0.24833(10) 0.20661(8) 0.26348(17) 0.0516(8) Uani 1 1 d .
N58 N 0.28263(9) 0.26602(8) 0.32450(17) 0.0302(7) Uani 1 1 d .
H58 H 0.2909 0.2767 0.3709 0.036 Uiso 1 1 calc R
C59 C 0.29113(10) 0.29144(10) 0.2614(2) 0.0280(7) Uani 1 1 d .
C60 C 0.30175(10) 0.32986(10) 0.2783(2) 0.0286(7) Uani 1 1 d .
H60 H 0.3035 0.3382 0.3311 0.034 Uiso 1 1 calc R
C61 C 0.30970(10) 0.35568(11) 0.2170(2) 0.0335(8) Uani 1 1 d .
H61 H 0.3165 0.3817 0.2294 0.040 Uiso 1 1 calc R
N62 N 0.30839(9) 0.34618(9) 0.14121(19) 0.0371(7) Uani 1 1 d .
C63 C 0.29931(12) 0.30947(12) 0.1266(2) 0.0409(9) Uani 1 1 d .
H63 H 0.2990 0.3022 0.0733 0.049 Uiso 1 1 calc R
C64 C 0.29042(12) 0.28129(11) 0.1830(2) 0.0365(9) Uani 1 1 d .
H64 H 0.2840 0.2556 0.1687 0.044 Uiso 1 1 calc R
C65 C 0.9356(4) 0.1424(3) 0.0768(8) 0.167(5) Uani 1 1 d .
H65A H 0.9457 0.1488 0.0232 0.250 Uiso 1 1 calc R
H65B H 0.9569 0.1567 0.1141 0.250 Uiso 1 1 calc R
H65C H 0.9155 0.1495 0.0844 0.250 Uiso 1 1 calc R
C66 C 0.9188(2) 0.1006(2) 0.0897(4) 0.0858(19) Uani 1 1 d .
C67 C 0.9342(2) 0.0786(2) 0.0566(4) 0.090(2) Uani 1 1 d .
H67 H 0.9579 0.0914 0.0280 0.108 Uiso 1 1 calc R
C68 C 0.9147(3) 0.0379(3) 0.0653(5) 0.097(2) Uani 1 1 d .
H68 H 0.9256 0.0235 0.0430 0.116 Uiso 1 1 calc R
C69 C 0.8805(2) 0.0190(2) 0.1054(4) 0.093(2) Uani 1 1 d .
H69 H 0.8669 -0.0086 0.1095 0.111 Uiso 1 1 calc R
C70 C 0.8657(2) 0.0405(2) 0.1405(4) 0.0880(19) Uani 1 1 d .
H70 H 0.8424 0.0276 0.1703 0.106 Uiso 1 1 calc R
C71 C 0.8846(2) 0.0807(2) 0.1323(4) 0.0855(19) Uani 1 1 d .
H71 H 0.8739 0.0948 0.1564 0.103 Uiso 1 1 calc R
C72 C 1.0000 1.0000 0.8579(18) 0.177(10) Uani 1 3 d S
H72 H 1.0000 1.0000 0.7993 0.213 Uiso 1 3 calc SR
Cl73 Cl 0.98276(17) 0.95266(15) 0.8846(3) 0.239(2) Uani 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'
Cl Cl 0.1484 0.1585 '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
N29 Zn1 N41 88.70(13) . .
N29 Zn1 N1 160.65(12) . .
N41 Zn1 N1 88.67(13) . .
N29 Zn1 N17 87.77(12) . .
N41 Zn1 N17 159.01(12) . .
N1 Zn1 N17 87.86(12) . .
N29 Zn1 N49 101.86(12) . .
N41 Zn1 N49 105.18(12) . .
N1 Zn1 N49 97.33(12) . .
N17 Zn1 N49 95.79(12) . .
C5 N1 C2 105.9(3) . .
C5 N1 Zn1 126.8(2) . .
C2 N1 Zn1 126.5(3) . .
N1 C2 C42 125.0(4) . .
N1 C2 C3 109.9(3) . .
C42 C2 C3 125.0(4) . .
C4 C3 C2 106.8(4) . .
C4 C3 H3 126.6 . .
C2 C3 H3 126.6 . .
C3 C4 C5 107.3(4) . .
C3 C4 H4 126.3 . .
C5 C4 H4 126.3 . .
N1 C5 C6 125.3(3) . .
N1 C5 C4 110.0(3) . .
C6 C5 C4 124.5(4) . .
C5 C6 C13 124.6(3) . .
C5 C6 C7 117.8(3) . .
C13 C6 C7 117.6(3) . .
C8 C7 C12 118.3(4) . .
C8 C7 C6 120.6(4) . .
C12 C7 C6 121.1(3) . .
C9 C8 C7 120.8(4) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 120.3(5) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 120.0(4) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.9(5) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C11 C12 C7 119.6(4) . .
C11 C12 H12 120.2 . .
C7 C12 H12 120.2 . .
N17 C13 C6 126.2(3) . .
N17 C13 C14 109.7(3) . .
C6 C13 C14 124.0(3) . .
C15 C14 C13 106.9(3) . .
C15 C14 H14 126.5 . .
C13 C14 H14 126.5 . .
C14 C15 C16 107.5(3) . .
C14 C15 H15 126.2 . .
C16 C15 H15 126.2 . .
N17 C16 C18 125.6(3) . .
N17 C16 C15 109.1(3) . .
C18 C16 C15 125.3(4) . .
C13 N17 C16 106.7(3) . .
C13 N17 Zn1 126.3(2) . .
C16 N17 Zn1 126.2(2) . .
C16 C18 C25 124.7(4) . .
C16 C18 C19 117.7(3) . .
C25 C18 C19 117.7(3) . .
C20 C19 C24 117.7(4) . .
C20 C19 C18 121.3(3) . .
C24 C19 C18 121.0(4) . .
C21 C20 C19 121.5(4) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C22 119.9(4) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C21 C22 C23 119.1(4) . .
C21 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
C24 C23 C22 121.0(4) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C19 120.8(4) . .
C23 C24 H1 119.6 . .
C19 C24 H1 119.6 . .
N29 C25 C18 126.0(3) . .
N29 C25 C26 109.1(3) . .
C18 C25 C26 124.9(4) . .
C27 C26 C25 107.2(4) . .
C27 C26 H26 126.4 . .
C25 C26 H26 126.4 . .
C26 C27 C28 107.6(4) . .
C26 C27 H27 126.2 . .
C28 C27 H27 126.2 . .
N29 C28 C30 125.9(4) . .
N29 C28 C27 108.9(4) . .
C30 C28 C27 125.1(4) . .
C25 N29 C28 107.0(3) . .
C25 N29 Zn1 126.0(2) . .
C28 N29 Zn1 124.8(3) . .
C37 C30 C28 125.4(4) . .
C37 C30 C31 116.2(3) . .
C28 C30 C31 118.4(4) . .
C32 C31 C36 120.0 . .
C32 C31 C30 119.6(3) . .
C36 C31 C30 120.4(3) . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
N41 C37 C30 125.2(4) . .
N41 C37 C38 109.0(4) . .
C30 C37 C38 125.8(4) . .
C39 C38 C37 107.7(4) . .
C39 C38 H38 126.1 . .
C37 C38 H38 126.1 . .
C38 C39 C40 107.2(4) . .
C38 C39 H39 126.4 . .
C40 C39 H39 126.4 . .
N41 C40 C42 126.4(4) . .
N41 C40 C39 109.3(4) . .
C42 C40 C39 124.2(4) . .
C40 N41 C37 106.8(3) . .
C40 N41 Zn1 126.3(3) . .
C37 N41 Zn1 126.9(3) . .
C40 C42 C2 125.4(4) . .
C40 C42 C43 117.4(4) . .
C2 C42 C43 117.2(4) . .
C44 C43 C48 117.7(4) . .
C44 C43 C42 122.8(4) . .
C48 C43 C42 119.6(4) . .
C43 C44 C45 121.9(4) . .
C43 C44 H44 119.0 . .
C45 C44 H44 119.0 . .
C46 C45 C44 120.0(4) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 119.2(5) . .
C45 C46 H46 120.4 . .
C47 C46 H46 120.4 . .
C46 C47 C48 120.9(5) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C43 C48 C47 120.1(5) . .
C43 C48 H48 119.9 . .
C47 C48 H48 119.9 . .
C54 N49 C50 115.5(3) . .
C54 N49 Zn1 123.1(3) . .
C50 N49 Zn1 120.9(2) . .
N49 C50 C51 123.5(4) . .
N49 C50 H50 118.2 . .
C51 C50 H50 118.2 . .
C50 C51 C52 120.4(4) . .
C50 C51 H51 119.8 . .
C52 C51 H51 119.8 . .
C51 C52 C53 116.3(3) . .
C51 C52 N55 118.6(3) . .
C53 C52 N55 125.1(3) . .
C54 C53 C52 118.9(4) . .
C54 C53 H53 120.6 . .
C52 C53 H53 120.6 . .
N49 C54 C53 125.0(4) . .
N49 C54 H54 117.5 . .
C53 C54 H54 117.5 . .
C56 N55 C52 128.4(3) . .
C56 N55 H55 115.8 . .
C52 N55 H55 115.8 . .
O57 C56 N58 125.3(3) 1 .
O57 C56 N58 125.3(3) . .
O57 C56 N55 124.0(3) 1 .
O57 C56 N55 124.0(3) . .
N58 C56 N55 110.7(3) . .
C56 N58 C59 126.9(3) . .
C56 N58 H58 116.6 . .
C59 N58 H58 116.6 . .
C64 C59 C60 117.8(3) . .
C64 C59 N58 124.7(3) . .
C60 C59 N58 117.5(3) . .
C61 C60 C59 119.0(3) . .
C61 C60 H60 120.5 . .
C59 C60 H60 120.5 . .
N62 C61 C60 123.9(3) . .
N62 C61 H61 118.0 . .
C60 C61 H61 118.0 . .
C63 N62 C61 116.0(3) . .
N62 C63 C64 124.9(4) . .
N62 C63 H63 117.6 . .
C64 C63 H63 117.6 . .
C63 C64 C59 118.4(4) . .
C63 C64 H64 120.8 . .
C59 C64 H64 120.8 . .
C66 C65 H65A 109.5 . .
C66 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C66 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C71 C66 C67 117.5(7) . .
C71 C66 C65 119.1(9) . .
C67 C66 C65 123.2(9) . .
C68 C67 C66 120.6(7) . .
C68 C67 H67 119.7 . .
C66 C67 H67 119.7 . .
C69 C68 C67 120.6(8) . .
C69 C68 H68 119.7 . .
C67 C68 H68 119.7 . .
C68 C69 C70 119.2(8) . .
C68 C69 H69 120.4 . .
C70 C69 H69 120.4 . .
C71 C70 C69 120.7(8) . .
C71 C70 H70 119.6 . .
C69 C70 H70 119.6 . .
C66 C71 C70 121.3(7) . .
C66 C71 H71 119.3 . .
C70 C71 H71 119.3 . .
Cl73 C72 Cl73 113.1(9) 2_765 3_675
Cl73 C72 Cl73 113.1(9) 2_765 .
Cl73 C72 Cl73 113.1(9) 3_675 .
Cl73 C72 H72 105.5 2_765 .
Cl73 C72 H72 105.5 3_675 .
Cl73 C72 H72 105.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N29 2.074(3) .
Zn1 N41 2.075(3) .
Zn1 N1 2.076(3) .
Zn1 N17 2.088(3) .
Zn1 N49 2.141(3) .
N1 C5 1.371(5) .
N1 C2 1.378(5) .
C2 C42 1.410(6) .
C2 C3 1.431(6) .
C3 C4 1.355(6) .
C3 H3 0.9500 .
C4 C5 1.427(5) .
C4 H4 0.9500 .
C5 C6 1.413(5) .
C6 C13 1.413(5) .
C6 C7 1.487(5) .
C7 C8 1.397(6) .
C7 C12 1.400(6) .
C8 C9 1.375(7) .
C8 H8 0.9500 .
C9 C10 1.382(8) .
C9 H9 0.9500 .
C10 C11 1.355(7) .
C10 H10 0.9500 .
C11 C12 1.398(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 N17 1.368(5) .
C13 C14 1.441(5) .
C14 C15 1.353(6) .
C14 H14 0.9500 .
C15 C16 1.437(5) .
C15 H15 0.9500 .
C16 N17 1.380(5) .
C16 C18 1.401(5) .
C18 C25 1.416(6) .
C18 C19 1.500(6) .
C19 C20 1.392(6) .
C19 C24 1.396(5) .
C20 C21 1.384(6) .
C20 H20 0.9500 .
C21 C22 1.384(6) .
C21 H21 0.9500 .
C22 C23 1.385(7) .
C22 H22 0.9500 .
C23 C24 1.373(7) .
C23 H23 0.9500 .
C24 H1 0.9500 .
C25 N29 1.355(5) .
C25 C26 1.449(6) .
C26 C27 1.335(6) .
C26 H26 0.9500 .
C27 C28 1.433(6) .
C27 H27 0.9500 .
C28 N29 1.379(5) .
C28 C30 1.403(6) .
C30 C37 1.402(6) .
C30 C31 1.504(5) .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 N41 1.374(5) .
C37 C38 1.437(6) .
C38 C39 1.340(7) .
C38 H38 0.9500 .
C39 C40 1.440(6) .
C39 H39 0.9500 .
C40 N41 1.370(5) .
C40 C42 1.398(6) .
C42 C43 1.499(6) .
C43 C44 1.365(6) .
C43 C48 1.370(7) .
C44 C45 1.393(6) .
C44 H44 0.9500 .
C45 C46 1.351(7) .
C45 H45 0.9500 .
C46 C47 1.356(8) .
C46 H46 0.9500 .
C47 C48 1.405(8) .
C47 H47 0.9500 .
C48 H48 0.9500 .
N49 C54 1.325(5) .
N49 C50 1.334(5) .
C50 C51 1.373(5) .
C50 H50 0.9500 .
C51 C52 1.379(5) .
C51 H51 0.9500 .
C52 C53 1.384(5) .
C52 N55 1.388(5) .
C53 C54 1.377(6) .
C53 H53 0.9500 .
C54 H54 0.9500 .
N55 C56 1.382(5) .
N55 H55 0.8800 .
C56 O57 1.213(5) 1
C56 O57 1.213(5) .
C56 N58 1.372(5) .
N58 C59 1.395(4) .
N58 H58 0.8800 .
C59 C64 1.393(5) .
C59 C60 1.393(5) .
C60 C61 1.384(5) .
C60 H60 0.9500 .
C61 N62 1.340(5) .
C61 H61 0.9500 .
N62 C63 1.336(5) .
C63 C64 1.380(6) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.461(11) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C71 1.384(10) .
C66 C67 1.407(10) .
C67 C68 1.407(11) .
C67 H67 0.9500 .
C68 C69 1.362(11) .
C68 H68 0.9500 .
C69 C70 1.391(10) .
C69 H69 0.9500 .
C70 C71 1.386(10) .
C70 H70 0.9500 .
C71 H71 0.9500 .
C72 Cl73 1.707(9) 2_765
C72 Cl73 1.707(9) 3_675
C72 Cl73 1.707(9) .
C72 H72 1.0000 .
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 N62 0.88 2.53 3.283(4) 144.7 5
N58 H58 N62 0.88 2.05 2.901(4) 163.7 5
C53 H53 O57 0.95 2.31 2.902(5) 120.2 1
C64 H64 O57 0.95 2.37 2.915(5) 115.7 1
