#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:39:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179340 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323746.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_4323746
loop_
_publ_author_name
'Mathias O. Senge'
'Werner W. Kalisch'
_publ_section_title
;
 Synthesis and Structural Characterization of Nonplanar
 Tetraphenylporphyrins and Their Metal Complexes with Graded Degrees of
 β-Ethyl Substitution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6103
_journal_page_last               6116
_journal_paper_doi               10.1021/ic970765g
_journal_volume                  36
_journal_year                    1997
_chemical_formula_structural     'C61 H56 N5 Zn . 2 CH2Cl2'
_chemical_formula_sum            'C63 H61 Cl4 N5 Zn'
_chemical_formula_weight         1095.34
_chemical_name_common            Zn(II)HEtTPP(pyr)
_chemical_name_systematic
; 
 (Pyridine)(2,3,7,8,12,13-Hexaethyl-5,10,15,20-
 tetraphenylporphyrinato)zinc(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.284(5)
_cell_length_b                   21.509(6)
_cell_length_c                   16.118(4)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     5573(3)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'XDISK, SHELXL-TL Plus, Siemens, 1994'
_computing_molecular_graphics    'XP, SHELXL-TL Plus, Siemens, 1994'
_computing_publication_material  'XCIF, SHELXL-TL Plus, Siemens, 1994'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      126(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       Wyckoff-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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6791
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue-black
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    n/a
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(9)
_refine_ls_extinction_coef       n/d
_refine_ls_extinction_method     n/d
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         6608
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.019
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_obs          0.0376
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0522P)²+2.7785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0955
_refine_ls_wR_factor_obs         0.0875
_reflns_number_observed          6014
_reflns_number_total             6610
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970765g_17.cif
_cod_data_source_block           ms314
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/d' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+2.7785P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+2.7785P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5573.2(26)
_cod_database_code               4323746
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn Zn -0.00045(2) 0.03817(2) -0.00004(2) 0.01283(8) Uani 1 d . .
N1A N 0.0112(2) 0.05084(14) 0.1352(2) 0.0181(6) Uani 1 d . .
C1A C -0.0323(3) 0.0951(2) 0.1575(3) 0.0302(9) Uani 1 d . .
H1AA H -0.0672(3) 0.1217(2) 0.1121(3) 0.036 Uiso 1 calc R .
C2A C -0.0284(4) 0.1035(3) 0.2431(3) 0.0525(15) Uani 1 d . .
H2AA H -0.0607(4) 0.1349(3) 0.2564(3) 0.063 Uiso 1 calc R .
C3A C 0.0228(4) 0.0661(3) 0.3092(3) 0.053(2) Uani 1 d . .
H3AA H 0.0263(4) 0.0712(3) 0.3690(3) 0.064 Uiso 1 calc R .
C4A C 0.0689(3) 0.0211(3) 0.2879(3) 0.0420(12) Uani 1 d . .
H4AA H 0.1055(3) -0.0049(3) 0.3329(3) 0.050 Uiso 1 calc R .
C5A C 0.0610(2) 0.0145(2) 0.2005(2) 0.0257(8) Uani 1 d . .
H5AA H 0.0921(2) -0.0172(2) 0.1857(2) 0.031 Uiso 1 calc R .
N21 N 0.0782(2) -0.03881(13) 0.0201(2) 0.0145(6) Uani 1 d . .
N22 N -0.1004(2) -0.02065(13) -0.0498(2) 0.0137(6) Uani 1 d . .
N23 N -0.0789(2) 0.11340(13) -0.0544(2) 0.0138(5) Uani 1 d . .
N24 N 0.0966(2) 0.09117(13) -0.0036(2) 0.0156(6) Uani 1 d . .
C1 C 0.1627(2) -0.0365(2) 0.0588(2) 0.0160(7) Uani 1 d . .
C2 C 0.1936(2) -0.0918(2) 0.1129(2) 0.0179(7) Uani 1 d . .
C21 C 0.2795(2) -0.1016(2) 0.1815(3) 0.0259(8) Uani 1 d . .
H21A H 0.3212(2) -0.0863(2) 0.1575(3) 0.031 Uiso 1 calc R .
H21B H 0.2891(2) -0.1466(2) 0.1935(3) 0.031 Uiso 1 calc R .
C22 C 0.2911(3) -0.0677(3) 0.2686(3) 0.0525(15) Uani 1 d . .
H22A H 0.3475(3) -0.0751(3) 0.3116(3) 0.079 Uiso 1 calc R .
H22B H 0.2506(3) -0.0833(3) 0.2930(3) 0.079 Uiso 1 calc R .
H22C H 0.2826(3) -0.0230(3) 0.2571(3) 0.079 Uiso 1 calc R .
C3 C 0.1261(2) -0.1291(2) 0.1007(2) 0.0178(7) Uani 1 d . .
C31 C 0.1257(2) -0.1858(2) 0.1563(3) 0.0240(8) Uani 1 d . .
H31A H 0.1836(2) -0.1995(2) 0.1891(3) 0.029 Uiso 1 calc R .
H31B H 0.0958(2) -0.2201(2) 0.1165(3) 0.029 Uiso 1 calc R .
C32 C 0.0838(3) -0.1718(2) 0.2227(3) 0.0327(10) Uani 1 d . .
H32A H 0.0844(3) -0.2092(2) 0.2576(3) 0.049 Uiso 1 calc R .
H32B H 0.0261(3) -0.1590(2) 0.1902(3) 0.049 Uiso 1 calc R .
H32C H 0.1138(3) -0.1383(2) 0.2628(3) 0.049 Uiso 1 calc R .
C4 C 0.0540(2) -0.0967(2) 0.0379(2) 0.0146(6) Uani 1 d . .
C5 C -0.0264(2) -0.1202(2) -0.0085(2) 0.0144(7) Uani 1 d . .
C51 C -0.0353(2) -0.1897(2) -0.0069(2) 0.0194(7) Uani 1 d . .
C52 C 0.0059(2) -0.2273(2) -0.0474(3) 0.0274(8) Uani 1 d . .
H52A H 0.0380(2) -0.2090(2) -0.0777(3) 0.033 Uiso 1 calc R .
C53 C 0.0001(3) -0.2918(2) -0.0437(4) 0.0414(12) Uani 1 d . .
H53A H 0.0267(3) -0.3173(2) -0.0734(4) 0.050 Uiso 1 calc R .
C54 C -0.0436(3) -0.3185(2) 0.0027(4) 0.0476(13) Uani 1 d . .
H54A H -0.0460(3) -0.3624(2) 0.0066(4) 0.057 Uiso 1 calc R .
C55 C -0.0844(3) -0.2813(2) 0.0440(3) 0.0415(12) Uani 1 d . .
H55A H -0.1148(3) -0.2998(2) 0.0760(3) 0.050 Uiso 1 calc R .
C56 C -0.0808(3) -0.2170(2) 0.0385(3) 0.0273(8) Uani 1 d . .
H56A H -0.1096(3) -0.1917(2) 0.0659(3) 0.033 Uiso 1 calc R .
C6 C -0.0964(2) -0.0843(2) -0.0596(2) 0.0146(6) Uani 1 d . .
C7 C -0.1749(2) -0.1059(2) -0.1252(2) 0.0151(7) Uani 1 d . .
C71 C -0.1967(2) -0.1687(2) -0.1682(2) 0.0206(7) Uani 1 d . .
H71A H -0.1448(2) -0.1929(2) -0.1551(2) 0.025 Uiso 1 calc R .
H71B H -0.2220(2) -0.1631(2) -0.2336(2) 0.025 Uiso 1 calc R .
C72 C -0.2563(3) -0.2065(2) -0.1383(3) 0.0276(8) Uani 1 d . .
H72A H -0.2671(3) -0.2466(2) -0.1694(3) 0.041 Uiso 1 calc R .
H72B H -0.3087(3) -0.1838(2) -0.1525(3) 0.041 Uiso 1 calc R .
H72C H -0.2313(3) -0.2136(2) -0.0738(3) 0.041 Uiso 1 calc R .
C8 C -0.2271(2) -0.0556(2) -0.1494(2) 0.0168(7) Uani 1 d . .
C81 C -0.3095(2) -0.0561(2) -0.2265(2) 0.0224(8) Uani 1 d . .
H81A H -0.3501(2) -0.0305(2) -0.2114(2) 0.027 Uiso 1 calc R .
H81B H -0.3311(2) -0.0992(2) -0.2374(2) 0.027 Uiso 1 calc R .
C82 C -0.3002(3) -0.0304(2) -0.3115(3) 0.0319(9) Uani 1 d . .
H82A H -0.3544(3) -0.0310(2) -0.3607(3) 0.048 Uiso 1 calc R .
H82B H -0.2607(3) -0.0561(2) -0.3270(3) 0.048 Uiso 1 calc R .
H82C H -0.2796(3) 0.0125(2) -0.3009(3) 0.048 Uiso 1 calc R .
C9 C -0.1804(2) -0.0025(2) -0.0988(2) 0.0136(6) Uani 1 d . .
C10 C -0.2112(2) 0.0578(2) -0.0955(2) 0.0153(6) Uani 1 d . .
C101 C -0.3026(2) 0.0672(2) -0.1302(2) 0.0194(7) Uani 1 d . .
C102 C -0.3514(3) 0.0432(2) -0.0852(3) 0.0259(9) Uani 1 d . .
H10A H -0.3262(3) 0.0201(2) -0.0319(3) 0.031 Uiso 1 calc R .
C103 C -0.4370(3) 0.0532(2) -0.1186(4) 0.0392(12) Uani 1 d . .
H10B H -0.4700(3) 0.0375(2) -0.0874(4) 0.047 Uiso 1 calc R .
C104 C -0.4743(3) 0.0861(2) -0.1974(4) 0.0430(12) Uani 1 d . .
H10C H -0.5328(3) 0.0922(2) -0.2205(4) 0.052 Uiso 1 calc R .
C105 C -0.4269(3) 0.1098(2) -0.2419(3) 0.0389(11) Uani 1 d . .
H10D H -0.4526(3) 0.1322(2) -0.2959(3) 0.047 Uiso 1 calc R .
C106 C -0.3411(2) 0.1010(2) -0.2080(3) 0.0262(8) Uani 1 d . .
H10E H -0.3084(2) 0.1183(2) -0.2385(3) 0.031 Uiso 1 calc R .
C11 C -0.1615(2) 0.1117(2) -0.0654(2) 0.0152(6) Uani 1 d . .
C12 C -0.1880(2) 0.1737(2) -0.0490(2) 0.0174(7) Uani 1 d . .
C121 C -0.2649(2) 0.1916(2) -0.0324(3) 0.0219(7) Uani 1 d . .
H12A H -0.3142(2) 0.1740(2) -0.0803(3) 0.026 Uiso 1 calc R .
H12B H -0.2705(2) 0.2374(2) -0.0347(3) 0.026 Uiso 1 calc R .
C122 C -0.2633(3) 0.1685(2) 0.0574(3) 0.0359(10) Uani 1 d . .
H12C H -0.3145(3) 0.1812(2) 0.0654(3) 0.054 Uiso 1 calc R .
H12D H -0.2152(3) 0.1865(2) 0.1051(3) 0.054 Uiso 1 calc R .
H12E H -0.2589(3) 0.1231(2) 0.0596(3) 0.054 Uiso 1 calc R .
C13 C -0.1218(2) 0.2126(2) -0.0365(2) 0.0174(7) Uani 1 d . .
C131 C -0.1176(3) 0.2799(2) -0.0083(3) 0.0264(9) Uani 1 d . .
H13A H -0.1742(3) 0.2980(2) -0.0318(3) 0.032 Uiso 1 calc R .
H13B H -0.0827(3) 0.3033(2) -0.0343(3) 0.032 Uiso 1 calc R .
C132 C -0.0819(3) 0.2869(2) 0.0919(3) 0.0461(12) Uani 1 d . .
H13C H -0.0803(3) 0.3310(2) 0.1076(3) 0.069 Uiso 1 calc R .
H13D H -0.0253(3) 0.2698(2) 0.1153(3) 0.069 Uiso 1 calc R .
H13E H -0.1168(3) 0.2643(2) 0.1179(3) 0.069 Uiso 1 calc R .
C14 C -0.0542(2) 0.1742(2) -0.0427(2) 0.0168(7) Uani 1 d . .
C15 C 0.0248(2) 0.1937(2) -0.0392(2) 0.0180(7) Uani 1 d . .
C151 C 0.0383(2) 0.2602(2) -0.0569(3) 0.0248(8) Uani 1 d . .
C152 C -0.0043(3) 0.2850(2) -0.1409(3) 0.0323(9) Uani 1 d . .
H15A H -0.0423(3) 0.2599(2) -0.1860(3) 0.039 Uiso 1 calc R .
C153 C 0.0084(3) 0.3464(2) -0.1594(4) 0.0486(14) Uani 1 d . .
H15B H -0.0211(3) 0.3631(2) -0.2169(4) 0.058 Uiso 1 calc R .
C154 C 0.0635(4) 0.3829(2) -0.0946(5) 0.057(2) Uani 1 d . .
H15C H 0.0720(4) 0.4249(2) -0.1074(5) 0.068 Uiso 1 calc R .
C155 C 0.1063(4) 0.3589(2) -0.0115(5) 0.055(2) Uani 1 d . .
H15D H 0.1443(4) 0.3844(2) 0.0331(5) 0.066 Uiso 1 calc R .
C156 C 0.0946(3) 0.2972(2) 0.0078(4) 0.0360(11) Uani 1 d . .
H15E H 0.1250(3) 0.2805(2) 0.0652(4) 0.043 Uiso 1 calc R .
C16 C 0.0921(2) 0.1534(2) -0.0275(2) 0.0162(7) Uani 1 d . .
C17 C 0.1707(2) 0.1718(2) -0.0327(3) 0.0232(8) Uani 1 d . .
H17A H 0.1842(2) 0.2117(2) -0.0487(3) 0.028 Uiso 1 calc R .
C18 C 0.2215(2) 0.1217(2) -0.0108(2) 0.0222(7) Uani 1 d . .
H18A H 0.2770(2) 0.1199(2) -0.0091(2) 0.027 Uiso 1 calc R .
C19 C 0.1756(2) 0.0716(2) 0.0093(2) 0.0174(7) Uani 1 d . .
C20 C 0.2089(2) 0.0132(2) 0.0431(2) 0.0179(7) Uani 1 d . .
C201 C 0.2977(2) 0.0026(2) 0.0532(2) 0.0198(7) Uani 1 d . .
C202 C 0.3632(3) 0.0340(2) 0.1160(3) 0.0271(9) Uani 1 d . .
H20A H 0.3525(3) 0.0624(2) 0.1555(3) 0.032 Uiso 1 calc R .
C203 C 0.4451(3) 0.0241(2) 0.1218(3) 0.0325(10) Uani 1 d . .
H20B H 0.4896(3) 0.0457(2) 0.1652(3) 0.039 Uiso 1 calc R .
C204 C 0.4613(2) -0.0169(2) 0.0646(3) 0.0337(10) Uani 1 d . .
H20C H 0.5169(2) -0.0237(2) 0.0686(3) 0.040 Uiso 1 calc R .
C205 C 0.3965(3) -0.0482(2) 0.0014(3) 0.0338(10) Uani 1 d . .
H20D H 0.4074(3) -0.0761(2) -0.0386(3) 0.041 Uiso 1 calc R .
C206 C 0.3147(2) -0.0388(2) -0.0038(3) 0.0241(7) Uani 1 d . .
H20E H 0.2705(2) -0.0610(2) -0.0468(3) 0.029 Uiso 1 calc R .
C1S C -0.1229(3) -0.0963(3) 0.2330(3) 0.0427(12) Uani 1 d . .
H1SA H -0.0628(3) -0.1029(3) 0.2665(3) 0.051 Uiso 1 calc R .
H1SB H -0.1443(3) -0.0689(3) 0.2692(3) 0.051 Uiso 1 calc R .
Cl1S Cl -0.17475(9) -0.16803(6) 0.21674(9) 0.0510(3) Uani 1 d . .
Cl2S Cl -0.13702(9) -0.05943(6) 0.13071(8) 0.0493(3) Uani 1 d . .
C2S C -0.3134(4) 0.3406(3) -0.2898(4) 0.064(2) Uani 1 d . .
H2SA H -0.3157(4) 0.3309(3) -0.3508(4) 0.077 Uiso 1 calc R .
H2SB H -0.3531(4) 0.3749(3) -0.2948(4) 0.077 Uiso 1 calc R .
Cl3S Cl -0.2176(2) 0.3653(2) -0.22898(15) 0.1456(14) Uani 1 d . .
Cl4S Cl -0.34567(14) 0.27529(9) -0.24711(13) 0.0829(5) Uani 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'
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
_geom_angle_publ_flag
N24 Zn N22 156.00(11) . . ?
N24 Zn N23 88.21(11) . . ?
N22 Zn N23 89.43(11) . . ?
N24 Zn N21 87.30(11) . . ?
N22 Zn N21 88.76(13) . . ?
N23 Zn N21 164.76(10) . . ?
N24 Zn N1A 100.78(11) . . ?
N22 Zn N1A 103.21(11) . . ?
N23 Zn N1A 97.67(11) . . ?
N21 Zn N1A 97.48(11) . . ?
C1A N1A C5A 117.7(3) . . ?
C1A N1A Zn 120.9(3) . . ?
C5A N1A Zn 121.4(3) . . ?
N1A C1A C2A 122.7(4) . . ?
C1A C2A C3A 119.0(4) . . ?
C2A C3A C4A 119.2(4) . . ?
C5A C4A C3A 118.8(4) . . ?
N1A C5A C4A 122.5(4) . . ?
C1 N21 C4 107.1(3) . . ?
C1 N21 Zn 124.7(2) . . ?
C4 N21 Zn 121.3(2) . . ?
C9 N22 C6 107.3(3) . . ?
C9 N22 Zn 125.1(2) . . ?
C6 N22 Zn 125.8(2) . . ?
C14 N23 C11 107.4(3) . . ?
C14 N23 Zn 124.3(2) . . ?
C11 N23 Zn 121.2(2) . . ?
C19 N24 C16 106.8(3) . . ?
C19 N24 Zn 127.3(2) . . ?
C16 N24 Zn 125.7(2) . . ?
N21 C1 C20 121.8(3) . . ?
N21 C1 C2 109.9(3) . . ?
C20 C1 C2 128.2(3) . . ?
C3 C2 C1 106.6(3) . . ?
C3 C2 C21 125.6(3) . . ?
C1 C2 C21 126.9(3) . . ?
C2 C21 C22 111.7(3) . . ?
C2 C3 C4 106.6(3) . . ?
C2 C3 C31 125.1(3) . . ?
C4 C3 C31 127.2(3) . . ?
C3 C31 C32 111.3(3) . . ?
N21 C4 C5 122.0(3) . . ?
N21 C4 C3 109.2(3) . . ?
C5 C4 C3 128.4(3) . . ?
C4 C5 C6 125.3(3) . . ?
C4 C5 C51 115.8(3) . . ?
C6 C5 C51 118.8(3) . . ?
C52 C51 C56 119.2(4) . . ?
C52 C51 C5 119.8(3) . . ?
C56 C51 C5 120.9(3) . . ?
C51 C52 C53 120.2(4) . . ?
C54 C53 C52 120.2(4) . . ?
C53 C54 C55 120.0(4) . . ?
C54 C55 C56 120.0(5) . . ?
C55 C56 C51 120.3(4) . . ?
N22 C6 C5 122.8(3) . . ?
N22 C6 C7 109.1(3) . . ?
C5 C6 C7 128.0(3) . . ?
C8 C7 C6 107.1(3) . . ?
C8 C7 C71 123.5(3) . . ?
C6 C7 C71 129.2(3) . . ?
C7 C71 C72 114.8(3) . . ?
C7 C8 C9 106.7(3) . . ?
C7 C8 C81 123.5(3) . . ?
C9 C8 C81 128.8(3) . . ?
C8 C81 C82 110.8(3) . . ?
N22 C9 C10 123.6(3) . . ?
N22 C9 C8 109.4(3) . . ?
C10 C9 C8 126.9(3) . . ?
C9 C10 C11 125.1(3) . . ?
C9 C10 C101 118.4(3) . . ?
C11 C10 C101 116.4(3) . . ?
C106 C101 C102 118.8(4) . . ?
C106 C101 C10 120.1(3) . . ?
C102 C101 C10 121.1(3) . . ?
C101 C102 C103 120.1(4) . . ?
C104 C103 C102 120.1(5) . . ?
C105 C104 C103 120.2(4) . . ?
C104 C105 C106 120.0(4) . . ?
C105 C106 C101 120.9(4) . . ?
N23 C11 C10 122.4(3) . . ?
N23 C11 C12 109.4(3) . . ?
C10 C11 C12 128.0(3) . . ?
C13 C12 C11 106.4(3) . . ?
C13 C12 C121 124.4(3) . . ?
C11 C12 C121 128.4(3) . . ?
C12 C121 C122 112.2(3) . . ?
C12 C13 C14 106.9(3) . . ?
C12 C13 C131 125.1(3) . . ?
C14 C13 C131 127.5(3) . . ?
C13 C131 C132 111.8(4) . . ?
N23 C14 C15 122.5(3) . . ?
N23 C14 C13 109.4(3) . . ?
C15 C14 C13 128.1(3) . . ?
C16 C15 C14 124.3(3) . . ?
C16 C15 C151 115.8(3) . . ?
C14 C15 C151 119.6(3) . . ?
C152 C151 C156 119.2(4) . . ?
C152 C151 C15 119.4(4) . . ?
C156 C151 C15 121.4(4) . . ?
C151 C152 C153 120.4(5) . . ?
C154 C153 C152 120.1(5) . . ?
C153 C154 C155 120.1(5) . . ?
C154 C155 C156 120.4(5) . . ?
C151 C156 C155 119.8(5) . . ?
N24 C16 C15 126.2(3) . . ?
N24 C16 C17 108.8(3) . . ?
C15 C16 C17 124.9(3) . . ?
C18 C17 C16 107.5(3) . . ?
C17 C18 C19 107.2(3) . . ?
N24 C19 C20 125.2(3) . . ?
N24 C19 C18 109.6(3) . . ?
C20 C19 C18 125.1(3) . . ?
C19 C20 C1 124.7(3) . . ?
C19 C20 C201 115.7(3) . . ?
C1 C20 C201 119.3(3) . . ?
C202 C201 C206 118.8(4) . . ?
C202 C201 C20 122.3(3) . . ?
C206 C201 C20 118.9(3) . . ?
C201 C202 C203 120.6(4) . . ?
C204 C203 C202 120.2(4) . . ?
C203 C204 C205 119.7(4) . . ?
C204 C205 C206 120.2(4) . . ?
C201 C206 C205 120.5(4) . . ?
Cl1S C1S Cl2S 111.6(3) . . ?
Cl3S C2S Cl4S 114.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N24 2.046(3) . ?
Zn N22 2.052(3) . ?
Zn N23 2.086(3) . ?
Zn N21 2.091(3) . ?
Zn N1A 2.131(3) . ?
N1A C1A 1.342(5) . ?
N1A C5A 1.340(5) . ?
C1A C2A 1.368(6) . ?
C2A C3A 1.368(7) . ?
C3A C4A 1.375(7) . ?
C4A C5A 1.373(6) . ?
N21 C1 1.362(4) . ?
N21 C4 1.377(4) . ?
N22 C9 1.373(4) . ?
N22 C6 1.382(4) . ?
N23 C14 1.368(4) . ?
N23 C11 1.373(4) . ?
N24 C19 1.371(4) . ?
N24 C16 1.386(4) . ?
C1 C20 1.411(5) . ?
C1 C2 1.455(5) . ?
C2 C3 1.370(5) . ?
C2 C21 1.504(5) . ?
C21 C22 1.529(7) . ?
C3 C4 1.461(5) . ?
C3 C31 1.515(5) . ?
C31 C32 1.525(6) . ?
C4 C5 1.408(5) . ?
C5 C6 1.417(5) . ?
C5 C51 1.503(5) . ?
C51 C52 1.388(5) . ?
C51 C56 1.386(5) . ?
C52 C53 1.394(6) . ?
C53 C54 1.369(8) . ?
C54 C55 1.387(8) . ?
C55 C56 1.388(6) . ?
C6 C7 1.457(5) . ?
C7 C8 1.371(5) . ?
C7 C71 1.501(5) . ?
C71 C72 1.522(5) . ?
C8 C9 1.462(5) . ?
C8 C81 1.507(5) . ?
C81 C82 1.540(6) . ?
C9 C10 1.411(5) . ?
C10 C11 1.419(5) . ?
C10 C101 1.483(5) . ?
C101 C106 1.390(5) . ?
C101 C102 1.397(6) . ?
C102 C103 1.394(6) . ?
C103 C104 1.388(8) . ?
C104 C105 1.369(8) . ?
C105 C106 1.392(6) . ?
C11 C12 1.465(5) . ?
C12 C13 1.370(5) . ?
C12 C121 1.500(5) . ?
C121 C122 1.520(6) . ?
C13 C14 1.463(5) . ?
C13 C131 1.512(5) . ?
C131 C132 1.510(6) . ?
C14 C15 1.409(5) . ?
C15 C16 1.407(5) . ?
C15 C151 1.495(5) . ?
C151 C152 1.389(6) . ?
C151 C156 1.386(6) . ?
C152 C153 1.388(6) . ?
C153 C154 1.372(9) . ?
C154 C155 1.371(9) . ?
C155 C156 1.395(7) . ?
C16 C17 1.447(5) . ?
C17 C18 1.351(5) . ?
C18 C19 1.445(5) . ?
C19 C20 1.406(5) . ?
C20 C201 1.500(5) . ?
C201 C202 1.386(5) . ?
C201 C206 1.387(5) . ?
C202 C203 1.400(6) . ?
C203 C204 1.376(7) . ?
C204 C205 1.381(7) . ?
C205 C206 1.398(5) . ?
C1S Cl1S 1.755(5) . ?
C1S Cl2S 1.764(5) . ?
C2S Cl3S 1.672(6) . ?
C2S Cl4S 1.744(6) . ?
