#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302197.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_4302197
loop_
_publ_author_name
'Taro Koide'
'Gengo Kashiwazaki'
'Ko Furukawa'
'Atsuhiro Osuka'
_publ_section_title
;
Homo- and Heterobismetal Complexes of
5-Hydroxy-10,15,25,30-tetrakis(pentafluorophenyl)-Substituted
[26]Hexaphyrin(1.1.1.1.1.1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4595
_journal_page_last               4597
_journal_paper_doi               10.1021/ic900084p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C62.76 H35.33 Cl1.59 F20 N6 O Zn'
_chemical_formula_weight         1391.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 111.345(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.727(3)
_cell_length_b                   15.508(4)
_cell_length_c                   23.462(5)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_volume                     6008(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43795
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.8429
_exptl_absorpt_correction_T_min  0.7569
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.751
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         10459
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0992
_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)+(0.1501P)²+33.3613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2681
_refine_ls_wR_factor_ref         0.2865
_reflns_number_gt                7967
_reflns_number_total             10459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900084p_si_001_3.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_assembly
_atom_site_disorder_group
C1 C 0.0404(4) -0.0580(5) 0.7967(3) 0.0381(16) Uani 1 1 d . . .
C2 C 0.0538(5) -0.1119(6) 0.7512(4) 0.053(2) Uani 1 1 d . . .
H2 H 0.0197 -0.1569 0.7283 0.064 Uiso 1 1 calc R . .
C3 C 0.1244(5) -0.0858(6) 0.7475(4) 0.052(2) Uani 1 1 d . . .
H3 H 0.1494 -0.1094 0.7215 0.062 Uiso 1 1 calc R . .
C4 C 0.1551(4) -0.0157(5) 0.7899(3) 0.0374(15) Uani 1 1 d . . .
C5 C 0.2255(4) 0.0300(5) 0.7982(3) 0.0363(15) Uani 1 1 d . . .
C6 C 0.2574(4) 0.0968(4) 0.8402(3) 0.0292(13) Uani 1 1 d . . .
C7 C 0.3342(4) 0.1386(4) 0.8547(3) 0.0335(14) Uani 1 1 d . . .
H7 H 0.3727 0.1277 0.8361 0.040 Uiso 1 1 calc R . .
C8 C 0.3418(4) 0.1960(4) 0.8997(3) 0.0326(14) Uani 1 1 d . . .
H8 H 0.3863 0.2337 0.9181 0.039 Uiso 1 1 calc R . .
C9 C 0.2705(4) 0.1895(4) 0.9143(3) 0.0304(14) Uani 1 1 d . . .
C10 C 0.2568(4) 0.2304(4) 0.9630(3) 0.0326(14) Uani 1 1 d . . .
C11 C 0.1969(4) 0.2103(4) 0.9859(3) 0.0346(15) Uani 1 1 d . . .
C12 C 0.1850(4) 0.2491(5) 1.0376(3) 0.0395(16) Uani 1 1 d . . .
H12 H 0.2187 0.2917 1.0638 0.047 Uiso 1 1 calc R . .
C13 C 0.1177(4) 0.2146(4) 1.0426(3) 0.0388(16) Uani 1 1 d . . .
H13 H 0.0951 0.2279 1.0725 0.047 Uiso 1 1 calc R . .
C14 C 0.0871(4) 0.1535(4) 0.9933(3) 0.0308(13) Uani 1 1 d . . .
C15 C 0.0139(4) 0.1030(4) 0.9707(3) 0.0319(14) Uani 1 1 d . . .
C16 C -0.0501(4) 0.1093(4) 0.9933(3) 0.0292(13) Uani 1 1 d . . .
C17 C -0.0594(4) 0.1505(5) 1.0445(3) 0.0405(16) Uani 1 1 d . . .
H17 H -0.0191 0.1823 1.0754 0.049 Uiso 1 1 calc R . .
C18 C -0.1372(4) 0.1358(5) 1.0409(3) 0.0411(17) Uani 1 1 d . . .
H18 H -0.1597 0.1548 1.0698 0.049 Uiso 1 1 calc R . .
C19 C -0.1786(4) 0.0877(4) 0.9873(3) 0.0318(14) Uani 1 1 d . . .
C20 C -0.2605(4) 0.0644(4) 0.9626(3) 0.0294(13) Uani 1 1 d . . .
C21 C -0.2973(4) 0.0132(4) 0.9104(3) 0.0285(13) Uani 1 1 d . . .
C22 C -0.3829(4) -0.0070(4) 0.8839(3) 0.0306(14) Uani 1 1 d . . .
H22 H -0.4241 0.0141 0.8972 0.037 Uiso 1 1 calc R . .
C23 C -0.3929(4) -0.0613(4) 0.8370(3) 0.0321(14) Uani 1 1 d . . .
H23 H -0.4424 -0.0861 0.8108 0.039 Uiso 1 1 calc R . .
C24 C -0.3136(4) -0.0746(4) 0.8342(3) 0.0315(14) Uani 1 1 d . . .
C25 C -0.2989(4) -0.1278(4) 0.7906(3) 0.0359(15) Uani 1 1 d . . .
C26 C -0.2247(4) -0.1350(5) 0.7832(3) 0.0357(15) Uani 1 1 d . . .
C27 C -0.2036(4) -0.1865(5) 0.7415(4) 0.0473(19) Uani 1 1 d . . .
H27 H -0.2377 -0.2274 0.7139 0.057 Uiso 1 1 calc R . .
C28 C -0.1253(4) -0.1673(5) 0.7477(4) 0.0440(18) Uani 1 1 d . . .
H28 H -0.0956 -0.1926 0.7254 0.053 Uiso 1 1 calc R . .
C29 C -0.0969(4) -0.1031(5) 0.7934(3) 0.0369(15) Uani 1 1 d . . .
C30 C -0.0256(4) -0.0538(5) 0.8173(3) 0.0400(16) Uani 1 1 d . . .
H30 H -0.0213 -0.0148 0.8495 0.048 Uiso 1 1 calc R . .
C31 C 0.2711(4) 0.0059(5) 0.7576(3) 0.0358(15) Uani 1 1 d . . .
C32 C 0.3242(4) -0.0631(5) 0.7720(3) 0.0422(17) Uani 1 1 d . . .
C33 C 0.3658(4) -0.0872(5) 0.7343(4) 0.0442(17) Uani 1 1 d . . .
C34 C 0.3522(5) -0.0427(6) 0.6808(4) 0.050(2) Uani 1 1 d . . .
C35 C 0.2999(5) 0.0239(5) 0.6653(4) 0.050(2) Uani 1 1 d . . .
C36 C 0.2603(5) 0.0493(5) 0.7043(4) 0.0467(18) Uani 1 1 d . . .
C37 C 0.3161(4) 0.3009(4) 0.9937(4) 0.0380(16) Uani 1 1 d . . .
C38 C 0.3762(4) 0.2886(5) 1.0503(4) 0.0428(18) Uani 1 1 d . . .
C39 C 0.4331(5) 0.3528(6) 1.0773(5) 0.061(3) Uani 1 1 d . . .
C40 C 0.4301(6) 0.4291(6) 1.0471(6) 0.068(3) Uani 1 1 d . . .
C41 C 0.3725(7) 0.4418(5) 0.9915(6) 0.074(3) Uani 1 1 d . . .
C42 C 0.3155(5) 0.3777(5) 0.9654(5) 0.055(2) Uani 1 1 d . . .
C43 C -0.3142(4) 0.0984(4) 0.9942(3) 0.0290(13) Uani 1 1 d . . .
C44 C -0.3576(4) 0.0429(4) 1.0176(3) 0.0302(13) Uani 1 1 d . . .
C45 C -0.4094(4) 0.0730(4) 1.0450(3) 0.0339(14) Uani 1 1 d . . .
C46 C -0.4188(4) 0.1599(5) 1.0502(3) 0.0393(16) Uani 1 1 d . . .
C47 C -0.3763(5) 0.2160(4) 1.0280(3) 0.0423(17) Uani 1 1 d . . .
C48 C -0.3253(4) 0.1864(4) 1.0003(3) 0.0349(15) Uani 1 1 d . . .
C49 C -0.3685(4) -0.1786(4) 0.7485(3) 0.0344(15) Uani 1 1 d . . .
C50 C -0.3945(4) -0.2539(5) 0.7668(3) 0.0368(15) Uani 1 1 d . . .
C51 C -0.4601(4) -0.3001(5) 0.7296(4) 0.0431(18) Uani 1 1 d . . .
C52 C -0.5012(4) -0.2710(5) 0.6709(4) 0.0423(18) Uani 1 1 d . . .
C53 C -0.4758(4) -0.1983(5) 0.6502(3) 0.0411(17) Uani 1 1 d . . .
C54 C -0.4103(4) -0.1532(5) 0.6889(3) 0.0401(16) Uani 1 1 d . . .
F1 F 0.3352(3) -0.1091(3) 0.82218(19) 0.0589(13) Uani 1 1 d . . .
F2 F 0.4164(3) -0.1543(3) 0.7491(2) 0.0637(14) Uani 1 1 d . . .
F3 F 0.3906(3) -0.0678(4) 0.6439(3) 0.0693(15) Uani 1 1 d . . .
F4 F 0.2864(4) 0.0659(3) 0.6125(3) 0.0741(16) Uani 1 1 d . . .
F5 F 0.2101(3) 0.1165(3) 0.6879(2) 0.0679(15) Uani 1 1 d . . .
F6 F 0.3806(3) 0.2140(3) 1.07944(19) 0.0489(11) Uani 1 1 d . . .
F7 F 0.4907(3) 0.3392(4) 1.1322(3) 0.0813(19) Uani 1 1 d . . .
F8 F 0.4841(4) 0.4904(4) 1.0716(4) 0.108(3) Uani 1 1 d . . .
F9 F 0.3678(5) 0.5167(3) 0.9604(4) 0.112(3) Uani 1 1 d . . .
F10 F 0.2589(4) 0.3910(3) 0.9089(3) 0.0776(17) Uani 1 1 d . . .
F11 F -0.3501(2) -0.0423(2) 1.01360(18) 0.0373(9) Uani 1 1 d . . .
F12 F -0.4502(2) 0.0178(3) 1.06674(19) 0.0465(10) Uani 1 1 d . . .
F13 F -0.4682(3) 0.1890(3) 1.0767(2) 0.0589(13) Uani 1 1 d . . .
F14 F -0.3849(3) 0.3029(3) 1.0329(2) 0.0610(13) Uani 1 1 d . . .
F15 F -0.2878(3) 0.2433(3) 0.9769(2) 0.0494(11) Uani 1 1 d . . .
F16 F -0.3542(3) -0.2851(3) 0.82309(19) 0.0500(11) Uani 1 1 d . . .
F17 F -0.4818(3) -0.3739(3) 0.7484(2) 0.0637(13) Uani 1 1 d . . .
F18 F -0.5642(3) -0.3152(3) 0.6337(2) 0.0598(13) Uani 1 1 d . . .
F19 F -0.5138(3) -0.1726(3) 0.5921(2) 0.0571(12) Uani 1 1 d . . .
F20 F -0.3868(3) -0.0819(3) 0.6672(2) 0.0571(12) Uani 1 1 d . . .
N1 N 0.1028(3) -0.0015(4) 0.8208(3) 0.0340(12) Uani 1 1 d . . .
N2 N 0.2190(3) 0.1299(3) 0.8770(2) 0.0303(12) Uani 1 1 d . . .
N3 N 0.1365(3) 0.1501(3) 0.9608(3) 0.0325(12) Uani 1 1 d . . .
N4 N -0.1228(3) 0.0710(3) 0.9613(2) 0.0297(11) Uani 1 1 d . . .
H31 H -0.1323 0.0395 0.9282 0.036 Uiso 1 1 calc R . .
N5 N -0.2561(3) -0.0272(4) 0.8782(2) 0.0326(12) Uani 1 1 d . . .
N6 N -0.1588(3) -0.0864(4) 0.8141(3) 0.0370(13) Uani 1 1 d . . .
H32 H -0.1560 -0.0495 0.8433 0.044 Uiso 1 1 calc R . .
O1 O 0.0063(5) 0.0558(5) 0.9242(4) 0.083(2) Uani 1 1 d . . .
Zn1 Zn 0.10455(4) 0.10267(5) 0.87359(4) 0.0330(2) Uani 1 1 d . . .
Cl1 Cl 0.00872(12) 0.19493(16) 0.81910(11) 0.0650(7) Uani 1 1 d . . .
C1T C 0.0203(9) 0.1315(12) 0.6557(7) 0.085(5) Uani 0.705(12) 1 d PDU A 1
H47 H 0.0508 0.1738 0.6417 0.127 Uiso 0.705(12) 1 calc PR A 1
H48 H 0.0126 0.0790 0.6309 0.127 Uiso 0.705(12) 1 calc PR A 1
H49 H 0.0504 0.1175 0.6988 0.127 Uiso 0.705(12) 1 calc PR A 1
C2T C -0.0617(11) 0.1688(13) 0.6489(10) 0.127(7) Uani 0.705(12) 1 d PDU A 1
H50 H -0.0924 0.1798 0.6050 0.152 Uiso 0.705(12) 1 calc PR A 1
H51 H -0.0530 0.2251 0.6703 0.152 Uiso 0.705(12) 1 calc PR A 1
C3T C -0.1136(12) 0.1130(16) 0.6735(9) 0.150(11) Uani 0.705(12) 1 d PDU A 1
H52 H -0.0806 0.0993 0.7166 0.180 Uiso 0.705(12) 1 calc PR A 1
H53 H -0.1233 0.0579 0.6507 0.180 Uiso 0.705(12) 1 calc PR A 1
C4T C -0.1956(14) 0.1458(16) 0.6720(12) 0.173(13) Uani 0.705(12) 1 d PDU A 1
H54 H -0.2336 0.1478 0.6289 0.208 Uiso 0.705(12) 1 calc PR A 1
H55 H -0.1890 0.2054 0.6882 0.208 Uiso 0.705(12) 1 calc PR A 1
C5T C -0.2332(16) 0.0904(19) 0.7091(14) 0.199(13) Uani 0.705(12) 1 d PDU A 1
H56 H -0.2534 0.0361 0.6864 0.239 Uiso 0.705(12) 1 calc PR A 1
H57 H -0.1901 0.0749 0.7485 0.239 Uiso 0.705(12) 1 calc PR A 1
C6T C -0.3028(16) 0.133(2) 0.7226(16) 0.205(13) Uani 0.705(12) 1 d PDU A 1
H58 H -0.3233 0.0932 0.7460 0.307 Uiso 0.705(12) 1 calc PR A 1
H59 H -0.3466 0.1476 0.6840 0.307 Uiso 0.705(12) 1 calc PR A 1
H60 H -0.2832 0.1858 0.7465 0.307 Uiso 0.705(12) 1 calc PR A 1
C1C C -0.056(4) 0.110(3) 0.642(5) 0.19(4) Uani 0.295(12) 1 d PDU A 2
H61 H -0.0315 0.1071 0.6103 0.232 Uiso 0.295(12) 1 calc PR A 2
H62 H -0.0146 0.1246 0.6821 0.232 Uiso 0.295(12) 1 calc PR A 2
Cl2 Cl -0.109(2) 0.016(2) 0.6447(12) 0.31(3) Uani 0.295(12) 1 d PD A 2
Cl3 Cl -0.142(2) 0.179(3) 0.621(2) 0.48(5) Uani 0.295(12) 1 d PD A 2
C1S C 0.1718(19) 0.7257(14) 0.1210(13) 0.184(12) Uani 0.705(12) 1 d PDU A 1
H33 H 0.1482 0.7645 0.1430 0.276 Uiso 0.705(12) 1 calc PR A 1
H34 H 0.1921 0.7596 0.0943 0.276 Uiso 0.705(12) 1 calc PR A 1
H35 H 0.2166 0.6934 0.1505 0.276 Uiso 0.705(12) 1 calc PR A 1
C2S C 0.107(2) 0.6626(18) 0.0821(12) 0.228(12) Uani 0.705(12) 1 d PDU A 1
H36 H 0.0861 0.6292 0.1092 0.273 Uiso 0.705(12) 1 calc PR A 1
H37 H 0.0612 0.6957 0.0533 0.273 Uiso 0.705(12) 1 calc PR A 1
C3S C 0.139(2) 0.6005(16) 0.0461(13) 0.244(12) Uani 0.705(12) 1 d PDU A 1
H38 H 0.1564 0.6345 0.0175 0.293 Uiso 0.705(12) 1 calc PR A 1
H39 H 0.1873 0.5715 0.0751 0.293 Uiso 0.705(12) 1 calc PR A 1
C4S C 0.081(2) 0.533(2) 0.0102(15) 0.265(12) Uani 0.705(12) 1 d PDU A 1
H40 H 0.0338 0.5617 -0.0203 0.319 Uiso 0.705(12) 1 calc PR A 1
H41 H 0.0611 0.5007 0.0385 0.319 Uiso 0.705(12) 1 calc PR A 1
C5S C 0.113(2) 0.468(2) -0.0228(18) 0.277(13) Uani 0.705(12) 1 d PDU A 1
H42 H 0.1528 0.4311 0.0081 0.332 Uiso 0.705(12) 1 calc PR A 1
H43 H 0.1435 0.5002 -0.0443 0.332 Uiso 0.705(12) 1 calc PR A 1
C6S C 0.051(3) 0.410(3) -0.069(2) 0.33(2) Uani 0.705(12) 1 d PDU A 1
H44 H 0.0792 0.3711 -0.0882 0.490 Uiso 0.705(12) 1 calc PR A 1
H45 H 0.0125 0.4456 -0.1013 0.490 Uiso 0.705(12) 1 calc PR A 1
H46 H 0.0223 0.3760 -0.0487 0.490 Uiso 0.705(12) 1 calc PR A 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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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
N1 C1 C30 118.4(6) . . ?
N1 C1 C2 110.6(6) . . ?
C30 C1 C2 131.0(6) . . ?
C3 C2 C1 106.3(6) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 108.0(6) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
C5 C4 N1 125.8(6) . . ?
C5 C4 C3 125.3(6) . . ?
N1 C4 C3 109.0(6) . . ?
C4 C5 C6 126.0(6) . . ?
C4 C5 C31 116.7(6) . . ?
C6 C5 C31 117.3(6) . . ?
N2 C6 C5 123.6(6) . . ?
N2 C6 C7 109.1(6) . . ?
C5 C6 C7 127.3(6) . . ?
C8 C7 C6 107.4(6) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.2(6) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 123.6(6) . . ?
N2 C9 C8 109.7(6) . . ?
C10 C9 C8 126.4(6) . . ?
C11 C10 C9 126.7(6) . . ?
C11 C10 C37 118.4(6) . . ?
C9 C10 C37 114.9(6) . . ?
N3 C11 C10 124.8(6) . . ?
N3 C11 C12 108.2(6) . . ?
C10 C11 C12 127.0(6) . . ?
C13 C12 C11 108.2(6) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
C12 C13 C14 106.2(6) . . ?
C12 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
N3 C14 C13 110.2(5) . . ?
N3 C14 C15 116.8(6) . . ?
C13 C14 C15 132.7(6) . . ?
O1 C15 C16 120.4(6) . . ?
O1 C15 C14 115.3(6) . . ?
C16 C15 C14 124.1(6) . . ?
N4 C16 C15 119.2(6) . . ?
N4 C16 C17 106.4(5) . . ?
C15 C16 C17 134.4(6) . . ?
C18 C17 C16 107.3(6) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 109.1(6) . . ?
C17 C18 H18 125.4 . . ?
C19 C18 H18 125.4 . . ?
N4 C19 C20 125.3(6) . . ?
N4 C19 C18 105.7(6) . . ?
C20 C19 C18 128.9(6) . . ?
C19 C20 C21 126.1(6) . . ?
C19 C20 C43 117.0(6) . . ?
C21 C20 C43 116.9(5) . . ?
N5 C21 C20 124.4(5) . . ?
N5 C21 C22 110.3(5) . . ?
C20 C21 C22 125.3(5) . . ?
C23 C22 C21 107.0(5) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
C22 C23 C24 106.6(6) . . ?
C22 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
N5 C24 C25 125.3(6) . . ?
N5 C24 C23 111.0(5) . . ?
C25 C24 C23 123.7(6) . . ?
C26 C25 C24 124.6(6) . . ?
C26 C25 C49 117.8(6) . . ?
C24 C25 C49 117.6(6) . . ?
N6 C26 C25 123.9(6) . . ?
N6 C26 C27 106.9(6) . . ?
C25 C26 C27 129.1(6) . . ?
C28 C27 C26 108.4(6) . . ?
C28 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
C27 C28 C29 107.4(6) . . ?
C27 C28 H28 126.3 . . ?
C29 C28 H28 126.3 . . ?
N6 C29 C30 118.2(6) . . ?
N6 C29 C28 106.9(6) . . ?
C30 C29 C28 134.8(6) . . ?
C29 C30 C1 124.8(6) . . ?
C29 C30 H30 117.6 . . ?
C1 C30 H30 117.6 . . ?
C36 C31 C32 117.4(6) . . ?
C36 C31 C5 121.8(6) . . ?
C32 C31 C5 120.8(6) . . ?
F1 C32 C31 120.0(6) . . ?
F1 C32 C33 118.5(7) . . ?
C31 C32 C33 121.4(7) . . ?
F2 C33 C34 120.5(6) . . ?
F2 C33 C32 120.2(7) . . ?
C34 C33 C32 119.2(7) . . ?
F3 C34 C35 120.6(7) . . ?
F3 C34 C33 118.9(7) . . ?
C35 C34 C33 120.5(7) . . ?
F4 C35 C34 119.8(7) . . ?
F4 C35 C36 120.3(7) . . ?
C34 C35 C36 119.9(7) . . ?
F5 C36 C31 120.3(6) . . ?
F5 C36 C35 118.2(7) . . ?
C31 C36 C35 121.5(7) . . ?
C42 C37 C38 117.1(7) . . ?
C42 C37 C10 121.5(7) . . ?
C38 C37 C10 121.3(6) . . ?
F6 C38 C37 119.7(6) . . ?
F6 C38 C39 119.3(8) . . ?
C37 C38 C39 121.1(8) . . ?
F7 C39 C40 120.5(8) . . ?
F7 C39 C38 119.9(9) . . ?
C40 C39 C38 119.7(10) . . ?
F8 C40 C41 119.3(11) . . ?
F8 C40 C39 120.6(12) . . ?
C41 C40 C39 120.0(8) . . ?
C40 C41 F9 121.4(10) . . ?
C40 C41 C42 119.7(9) . . ?
F9 C41 C42 118.9(12) . . ?
F10 C42 C37 118.7(7) . . ?
F10 C42 C41 118.9(8) . . ?
C37 C42 C41 122.4(10) . . ?
C44 C43 C48 116.4(6) . . ?
C44 C43 C20 121.2(6) . . ?
C48 C43 C20 122.3(6) . . ?
F11 C44 C45 117.9(6) . . ?
F11 C44 C43 120.0(5) . . ?
C45 C44 C43 122.1(6) . . ?
F12 C45 C46 119.8(6) . . ?
F12 C45 C44 120.4(6) . . ?
C46 C45 C44 119.8(6) . . ?
F13 C46 C45 120.0(7) . . ?
F13 C46 C47 120.7(7) . . ?
C45 C46 C47 119.3(6) . . ?
F14 C47 C48 118.9(7) . . ?
F14 C47 C46 120.1(7) . . ?
C48 C47 C46 121.0(6) . . ?
F15 C48 C47 119.2(6) . . ?
F15 C48 C43 119.5(6) . . ?
C47 C48 C43 121.3(6) . . ?
C50 C49 C54 116.1(6) . . ?
C50 C49 C25 122.0(6) . . ?
C54 C49 C25 122.0(6) . . ?
F16 C50 C51 117.4(7) . . ?
F16 C50 C49 119.6(6) . . ?
C51 C50 C49 123.0(7) . . ?
F17 C51 C50 121.1(7) . . ?
F17 C51 C52 120.1(6) . . ?
C50 C51 C52 118.8(7) . . ?
F18 C52 C53 119.9(7) . . ?
F18 C52 C51 119.9(7) . . ?
C53 C52 C51 120.1(6) . . ?
F19 C53 C52 119.8(6) . . ?
F19 C53 C54 120.6(7) . . ?
C52 C53 C54 119.6(7) . . ?
F20 C54 C53 118.2(7) . . ?
F20 C54 C49 119.4(6) . . ?
C53 C54 C49 122.4(7) . . ?
C1 N1 C4 106.1(5) . . ?
C1 N1 Zn1 126.5(4) . . ?
C4 N1 Zn1 125.6(4) . . ?
C9 N2 C6 106.6(5) . . ?
C9 N2 Zn1 125.9(4) . . ?
C6 N2 Zn1 127.4(4) . . ?
C14 N3 C11 107.1(5) . . ?
C14 N3 Zn1 125.1(4) . . ?
C11 N3 Zn1 123.8(4) . . ?
C19 N4 C16 111.4(5) . . ?
C19 N4 H31 124.3 . . ?
C16 N4 H31 124.3 . . ?
C24 N5 C21 105.1(5) . . ?
C26 N6 C29 110.4(6) . . ?
C26 N6 H32 124.8 . . ?
C29 N6 H32 124.8 . . ?
N1 Zn1 N2 89.0(2) . . ?
N1 Zn1 N3 146.3(2) . . ?
N2 Zn1 N3 88.7(2) . . ?
N1 Zn1 Cl1 108.76(18) . . ?
N2 Zn1 Cl1 115.29(16) . . ?
N3 Zn1 Cl1 102.56(17) . . ?
C2T C1T H47 109.5 . . ?
C2T C1T H48 109.5 . . ?
H47 C1T H48 109.5 . . ?
C2T C1T H49 109.5 . . ?
H47 C1T H49 109.5 . . ?
H48 C1T H49 109.5 . . ?
C1T C2T C3T 115.6(15) . . ?
C1T C2T H50 108.4 . . ?
C3T C2T H50 108.4 . . ?
C1T C2T H51 108.4 . . ?
C3T C2T H51 108.4 . . ?
H50 C2T H51 107.5 . . ?
C2T C3T C4T 120(2) . . ?
C2T C3T H52 107.3 . . ?
C4T C3T H52 107.3 . . ?
C2T C3T H53 107.3 . . ?
C4T C3T H53 107.3 . . ?
H52 C3T H53 106.9 . . ?
C3T C4T C5T 114.0(16) . . ?
C3T C4T H54 108.8 . . ?
C5T C4T H54 108.8 . . ?
C3T C4T H55 108.8 . . ?
C5T C4T H55 108.8 . . ?
H54 C4T H55 107.7 . . ?
C6T C5T C4T 115(2) . . ?
C6T C5T H56 108.5 . . ?
C4T C5T H56 108.5 . . ?
C6T C5T H57 108.5 . . ?
C4T C5T H57 108.5 . . ?
H56 C5T H57 107.5 . . ?
C5T C6T H58 109.5 . . ?
C5T C6T H59 109.5 . . ?
H58 C6T H59 109.5 . . ?
C5T C6T H60 109.5 . . ?
H58 C6T H60 109.5 . . ?
H59 C6T H60 109.5 . . ?
Cl2 C1C Cl3 95(3) . . ?
Cl2 C1C H61 112.6 . . ?
Cl3 C1C H61 112.6 . . ?
Cl2 C1C H62 112.6 . . ?
Cl3 C1C H62 112.6 . . ?
H61 C1C H62 110.1 . . ?
C2S C1S H33 109.5 . . ?
C2S C1S H34 109.5 . . ?
H33 C1S H34 109.5 . . ?
C2S C1S H35 109.5 . . ?
H33 C1S H35 109.5 . . ?
H34 C1S H35 109.5 . . ?
C3S C2S C1S 112.7(19) . . ?
C3S C2S H36 109.1 . . ?
C1S C2S H36 109.1 . . ?
C3S C2S H37 109.1 . . ?
C1S C2S H37 109.1 . . ?
H36 C2S H37 107.8 . . ?
C4S C3S C2S 116(2) . . ?
C4S C3S H38 108.2 . . ?
C2S C3S H38 108.2 . . ?
C4S C3S H39 108.2 . . ?
C2S C3S H39 108.2 . . ?
H38 C3S H39 107.4 . . ?
C3S C4S C5S 117(2) . . ?
C3S C4S H40 108.2 . . ?
C5S C4S H40 108.2 . . ?
C3S C4S H41 108.2 . . ?
C5S C4S H41 108.2 . . ?
H40 C4S H41 107.3 . . ?
C4S C5S C6S 117(2) . . ?
C4S C5S H42 108.1 . . ?
C6S C5S H42 108.1 . . ?
C4S C5S H43 108.1 . . ?
C6S C5S H43 108.1 . . ?
H42 C5S H43 107.3 . . ?
C5S C6S H44 109.5 . . ?
C5S C6S H45 109.5 . . ?
H44 C6S H45 109.5 . . ?
C5S C6S H46 109.5 . . ?
H44 C6S H46 109.5 . . ?
H45 C6S H46 109.5 . . ?
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
C1 N1 1.363(8) . ?
C1 C30 1.420(9) . ?
C1 C2 1.444(10) . ?
C2 C3 1.347(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.440(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(9) . ?
C4 N1 1.387(8) . ?
C5 C6 1.401(10) . ?
C5 C31 1.504(9) . ?
C6 N2 1.377(8) . ?
C6 C7 1.433(9) . ?
C7 C8 1.349(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.429(9) . ?
C8 H8 0.9500 . ?
C9 N2 1.368(8) . ?
C9 C10 1.402(9) . ?
C10 C11 1.389(9) . ?
C10 C37 1.506(9) . ?
C11 N3 1.381(8) . ?
C11 C12 1.437(10) . ?
C12 C13 1.350(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.440(9) . ?
C13 H13 0.9500 . ?
C14 N3 1.353(8) . ?
C14 C15 1.441(9) . ?
C15 O1 1.280(9) . ?
C15 C16 1.421(9) . ?
C16 N4 1.368(8) . ?
C16 C17 1.422(9) . ?
C17 C18 1.370(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.415(10) . ?
C18 H18 0.9500 . ?
C19 N4 1.363(8) . ?
C19 C20 1.401(9) . ?
C20 C21 1.405(9) . ?
C20 C43 1.498(9) . ?
C21 N5 1.378(8) . ?
C21 C22 1.448(8) . ?
C22 C23 1.346(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.445(9) . ?
C23 H23 0.9500 . ?
C24 N5 1.370(8) . ?
C24 C25 1.411(9) . ?
C25 C26 1.393(9) . ?
C25 C49 1.492(9) . ?
C26 N6 1.357(9) . ?
C26 C27 1.416(9) . ?
C27 C28 1.375(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.415(10) . ?
C28 H28 0.9500 . ?
C29 N6 1.378(8) . ?
C29 C30 1.407(9) . ?
C30 H30 0.9500 . ?
C31 C36 1.370(10) . ?
C31 C32 1.384(10) . ?
C32 F1 1.328(9) . ?
C32 C33 1.394(10) . ?
C33 F2 1.336(9) . ?
C33 C34 1.373(11) . ?
C34 F3 1.339(8) . ?
C34 C35 1.347(11) . ?
C35 F4 1.340(9) . ?
C35 C36 1.398(10) . ?
C36 F5 1.333(9) . ?
C37 C42 1.361(11) . ?
C37 C38 1.381(11) . ?
C38 F6 1.332(9) . ?
C38 C39 1.395(11) . ?
C39 F7 1.336(12) . ?
C39 C40 1.370(15) . ?
C40 F8 1.323(10) . ?
C40 C41 1.347(16) . ?
C41 F9 1.359(12) . ?
C41 C42 1.389(13) . ?
C42 F10 1.356(11) . ?
C43 C44 1.393(9) . ?
C43 C48 1.394(9) . ?
C44 F11 1.336(7) . ?
C44 C45 1.380(9) . ?
C45 F12 1.336(8) . ?
C45 C46 1.370(10) . ?
C46 F13 1.323(8) . ?
C46 C47 1.372(11) . ?
C47 F14 1.366(8) . ?
C47 C48 1.370(10) . ?
C48 F15 1.338(8) . ?
C49 C50 1.380(10) . ?
C49 C54 1.381(10) . ?
C50 F16 1.342(8) . ?
C50 C51 1.376(10) . ?
C51 F17 1.333(9) . ?
C51 C52 1.378(11) . ?
C52 F18 1.330(8) . ?
C52 C53 1.366(11) . ?
C53 F19 1.344(9) . ?
C53 C54 1.376(10) . ?
C54 F20 1.344(8) . ?
N1 Zn1 2.028(5) . ?
N2 Zn1 2.045(5) . ?
N3 Zn1 2.051(6) . ?
N4 H31 0.8800 . ?
N6 H32 0.8800 . ?
Zn1 Cl1 2.233(2) . ?
C1T C2T 1.519(10) . ?
C1T H47 0.9800 . ?
C1T H48 0.9800 . ?
C1T H49 0.9800 . ?
C2T C3T 1.519(10) . ?
C2T H50 0.9900 . ?
C2T H51 0.9900 . ?
C3T C4T 1.529(10) . ?
C3T H52 0.9900 . ?
C3T H53 0.9900 . ?
C4T C5T 1.537(10) . ?
C4T H54 0.9900 . ?
C4T H55 0.9900 . ?
C5T C6T 1.532(10) . ?
C5T H56 0.9900 . ?
C5T H57 0.9900 . ?
C6T H58 0.9800 . ?
C6T H59 0.9800 . ?
C6T H60 0.9800 . ?
C1C Cl2 1.74(3) . ?
C1C Cl3 1.79(3) . ?
C1C H61 0.9900 . ?
C1C H62 0.9900 . ?
C1S C2S 1.532(10) . ?
C1S H33 0.9800 . ?
C1S H34 0.9800 . ?
C1S H35 0.9800 . ?
C2S C3S 1.518(10) . ?
C2S H36 0.9900 . ?
C2S H37 0.9900 . ?
C3S C4S 1.497(10) . ?
C3S H38 0.9900 . ?
C3S H39 0.9900 . ?
C4S C5S 1.498(10) . ?
C4S H40 0.9900 . ?
C4S H41 0.9900 . ?
C5S C6S 1.534(10) . ?
C5S H42 0.9900 . ?
C5S H43 0.9900 . ?
C6S H44 0.9800 . ?
C6S H45 0.9800 . ?
C6S H46 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.2(10) . . . . ?
C30 C1 C2 C3 176.6(9) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C2 C3 C4 C5 -178.0(8) . . . . ?
C2 C3 C4 N1 1.7(10) . . . . ?
N1 C4 C5 C6 2.0(12) . . . . ?
C3 C4 C5 C6 -178.3(7) . . . . ?
N1 C4 C5 C31 -177.4(7) . . . . ?
C3 C4 C5 C31 2.3(11) . . . . ?
C4 C5 C6 N2 -4.3(11) . . . . ?
C31 C5 C6 N2 175.0(6) . . . . ?
C4 C5 C6 C7 172.3(7) . . . . ?
C31 C5 C6 C7 -8.4(10) . . . . ?
N2 C6 C7 C8 0.0(7) . . . . ?
C5 C6 C7 C8 -177.0(6) . . . . ?
C6 C7 C8 C9 1.0(7) . . . . ?
C7 C8 C9 N2 -1.7(7) . . . . ?
C7 C8 C9 C10 172.3(6) . . . . ?
N2 C9 C10 C11 8.7(10) . . . . ?
C8 C9 C10 C11 -164.5(7) . . . . ?
N2 C9 C10 C37 -173.5(6) . . . . ?
C8 C9 C10 C37 13.3(9) . . . . ?
C9 C10 C11 N3 -5.3(11) . . . . ?
C37 C10 C11 N3 176.9(6) . . . . ?
C9 C10 C11 C12 176.7(7) . . . . ?
C37 C10 C11 C12 -1.1(10) . . . . ?
N3 C11 C12 C13 -1.6(8) . . . . ?
C10 C11 C12 C13 176.7(7) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C12 C13 C14 N3 1.6(8) . . . . ?
C12 C13 C14 C15 -172.9(7) . . . . ?
N3 C14 C15 O1 4.4(9) . . . . ?
C13 C14 C15 O1 178.6(8) . . . . ?
N3 C14 C15 C16 -169.9(6) . . . . ?
C13 C14 C15 C16 4.4(12) . . . . ?
O1 C15 C16 N4 -6.2(10) . . . . ?
C14 C15 C16 N4 167.7(6) . . . . ?
O1 C15 C16 C17 175.6(8) . . . . ?
C14 C15 C16 C17 -10.4(12) . . . . ?
N4 C16 C17 C18 -0.4(8) . . . . ?
C15 C16 C17 C18 177.9(7) . . . . ?
C16 C17 C18 C19 -1.6(9) . . . . ?
C17 C18 C19 N4 3.0(8) . . . . ?
C17 C18 C19 C20 -174.1(7) . . . . ?
N4 C19 C20 C21 6.4(11) . . . . ?
C18 C19 C20 C21 -177.0(7) . . . . ?
N4 C19 C20 C43 -172.5(6) . . . . ?
C18 C19 C20 C43 4.1(10) . . . . ?
C19 C20 C21 N5 5.1(10) . . . . ?
C43 C20 C21 N5 -176.0(6) . . . . ?
C19 C20 C21 C22 -177.0(6) . . . . ?
C43 C20 C21 C22 1.9(9) . . . . ?
N5 C21 C22 C23 1.7(7) . . . . ?
C20 C21 C22 C23 -176.5(6) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 N5 -1.3(8) . . . . ?
C22 C23 C24 C25 -179.9(6) . . . . ?
N5 C24 C25 C26 -5.0(12) . . . . ?
C23 C24 C25 C26 173.4(7) . . . . ?
N5 C24 C25 C49 176.4(6) . . . . ?
C23 C24 C25 C49 -5.2(10) . . . . ?
C24 C25 C26 N6 -5.3(12) . . . . ?
C49 C25 C26 N6 173.3(7) . . . . ?
C24 C25 C26 C27 179.6(8) . . . . ?
C49 C25 C26 C27 -1.8(12) . . . . ?
N6 C26 C27 C28 -0.6(9) . . . . ?
C25 C26 C27 C28 175.3(8) . . . . ?
C26 C27 C28 C29 -0.3(10) . . . . ?
C27 C28 C29 N6 1.0(9) . . . . ?
C27 C28 C29 C30 -175.1(9) . . . . ?
N6 C29 C30 C1 -174.2(7) . . . . ?
C28 C29 C30 C1 1.5(15) . . . . ?
N1 C1 C30 C29 174.9(7) . . . . ?
C2 C1 C30 C29 -2.8(14) . . . . ?
C4 C5 C31 C36 95.2(9) . . . . ?
C6 C5 C31 C36 -84.2(9) . . . . ?
C4 C5 C31 C32 -83.0(9) . . . . ?
C6 C5 C31 C32 97.6(8) . . . . ?
C36 C31 C32 F1 -178.0(7) . . . . ?
C5 C31 C32 F1 0.2(10) . . . . ?
C36 C31 C32 C33 0.6(11) . . . . ?
C5 C31 C32 C33 178.8(7) . . . . ?
F1 C32 C33 F2 -1.0(11) . . . . ?
C31 C32 C33 F2 -179.6(7) . . . . ?
F1 C32 C33 C34 177.0(7) . . . . ?
C31 C32 C33 C34 -1.6(12) . . . . ?
F2 C33 C34 F3 0.0(12) . . . . ?
C32 C33 C34 F3 -178.1(7) . . . . ?
F2 C33 C34 C35 178.6(8) . . . . ?
C32 C33 C34 C35 0.6(13) . . . . ?
F3 C34 C35 F4 -0.4(13) . . . . ?
C33 C34 C35 F4 -179.0(8) . . . . ?
F3 C34 C35 C36 180.0(8) . . . . ?
C33 C34 C35 C36 1.3(13) . . . . ?
C32 C31 C36 F5 -179.8(7) . . . . ?
C5 C31 C36 F5 2.0(12) . . . . ?
C32 C31 C36 C35 1.4(12) . . . . ?
C5 C31 C36 C35 -176.8(7) . . . . ?
F4 C35 C36 F5 -0.9(13) . . . . ?
C34 C35 C36 F5 178.7(8) . . . . ?
F4 C35 C36 C31 178.0(8) . . . . ?
C34 C35 C36 C31 -2.4(13) . . . . ?
C11 C10 C37 C42 -110.7(8) . . . . ?
C9 C10 C37 C42 71.3(8) . . . . ?
C11 C10 C37 C38 73.1(8) . . . . ?
C9 C10 C37 C38 -105.0(7) . . . . ?
C42 C37 C38 F6 -178.7(6) . . . . ?
C10 C37 C38 F6 -2.3(10) . . . . ?
C42 C37 C38 C39 0.8(10) . . . . ?
C10 C37 C38 C39 177.2(6) . . . . ?
F6 C38 C39 F7 -0.5(10) . . . . ?
C37 C38 C39 F7 179.9(6) . . . . ?
F6 C38 C39 C40 178.7(7) . . . . ?
C37 C38 C39 C40 -0.8(11) . . . . ?
F7 C39 C40 F8 0.3(12) . . . . ?
C38 C39 C40 F8 -179.0(7) . . . . ?
F7 C39 C40 C41 179.1(7) . . . . ?
C38 C39 C40 C41 -0.1(12) . . . . ?
F8 C40 C41 F9 -1.1(13) . . . . ?
C39 C40 C41 F9 180.0(8) . . . . ?
F8 C40 C41 C42 179.9(7) . . . . ?
C39 C40 C41 C42 1.0(13) . . . . ?
C38 C37 C42 F10 177.9(7) . . . . ?
C10 C37 C42 F10 1.5(11) . . . . ?
C38 C37 C42 C41 0.1(11) . . . . ?
C10 C37 C42 C41 -176.3(7) . . . . ?
C40 C41 C42 F10 -178.8(8) . . . . ?
F9 C41 C42 F10 2.2(12) . . . . ?
C40 C41 C42 C37 -1.0(13) . . . . ?
F9 C41 C42 C37 -180.0(8) . . . . ?
C19 C20 C43 C44 -121.6(7) . . . . ?
C21 C20 C43 C44 59.4(8) . . . . ?
C19 C20 C43 C48 60.2(8) . . . . ?
C21 C20 C43 C48 -118.8(7) . . . . ?
C48 C43 C44 F11 -179.8(6) . . . . ?
C20 C43 C44 F11 1.9(9) . . . . ?
C48 C43 C44 C45 0.5(9) . . . . ?
C20 C43 C44 C45 -177.8(6) . . . . ?
F11 C44 C45 F12 0.1(9) . . . . ?
C43 C44 C45 F12 179.8(6) . . . . ?
F11 C44 C45 C46 179.8(6) . . . . ?
C43 C44 C45 C46 -0.5(10) . . . . ?
F12 C45 C46 F13 0.0(10) . . . . ?
C44 C45 C46 F13 -179.7(6) . . . . ?
F12 C45 C46 C47 179.6(6) . . . . ?
C44 C45 C46 C47 -0.1(10) . . . . ?
F13 C46 C47 F14 -0.3(10) . . . . ?
C45 C46 C47 F14 -179.9(6) . . . . ?
F13 C46 C47 C48 -179.7(6) . . . . ?
C45 C46 C47 C48 0.6(10) . . . . ?
F14 C47 C48 F15 -2.4(10) . . . . ?
C46 C47 C48 F15 177.0(6) . . . . ?
F14 C47 C48 C43 179.9(6) . . . . ?
C46 C47 C48 C43 -0.6(11) . . . . ?
C44 C43 C48 F15 -177.6(6) . . . . ?
C20 C43 C48 F15 0.7(9) . . . . ?
C44 C43 C48 C47 0.1(10) . . . . ?
C20 C43 C48 C47 178.4(6) . . . . ?
C26 C25 C49 C50 102.5(8) . . . . ?
C24 C25 C49 C50 -78.8(8) . . . . ?
C26 C25 C49 C54 -77.2(9) . . . . ?
C24 C25 C49 C54 101.5(8) . . . . ?
C54 C49 C50 F16 176.6(6) . . . . ?
C25 C49 C50 F16 -3.1(9) . . . . ?
C54 C49 C50 C51 -2.6(9) . . . . ?
C25 C49 C50 C51 177.7(6) . . . . ?
F16 C50 C51 F17 -1.2(10) . . . . ?
C49 C50 C51 F17 178.0(6) . . . . ?
F16 C50 C51 C52 -178.1(6) . . . . ?
C49 C50 C51 C52 1.1(10) . . . . ?
F17 C51 C52 F18 2.2(10) . . . . ?
C50 C51 C52 F18 179.1(6) . . . . ?
F17 C51 C52 C53 -175.8(6) . . . . ?
C50 C51 C52 C53 1.1(10) . . . . ?
F18 C52 C53 F19 -1.1(10) . . . . ?
C51 C52 C53 F19 176.9(6) . . . . ?
F18 C52 C53 C54 -179.7(6) . . . . ?
C51 C52 C53 C54 -1.7(10) . . . . ?
F19 C53 C54 F20 1.5(10) . . . . ?
C52 C53 C54 F20 180.0(6) . . . . ?
F19 C53 C54 C49 -178.4(6) . . . . ?
C52 C53 C54 C49 0.1(10) . . . . ?
C50 C49 C54 F20 -177.9(6) . . . . ?
C25 C49 C54 F20 1.8(10) . . . . ?
C50 C49 C54 C53 2.0(10) . . . . ?
C25 C49 C54 C53 -178.3(6) . . . . ?
C30 C1 N1 C4 -175.9(7) . . . . ?
C2 C1 N1 C4 2.2(9) . . . . ?
C30 C1 N1 Zn1 -10.8(10) . . . . ?
C2 C1 N1 Zn1 167.3(5) . . . . ?
C5 C4 N1 C1 177.4(7) . . . . ?
C3 C4 N1 C1 -2.4(8) . . . . ?
C5 C4 N1 Zn1 12.1(10) . . . . ?
C3 C4 N1 Zn1 -167.6(5) . . . . ?
C10 C9 N2 C6 -172.6(6) . . . . ?
C8 C9 N2 C6 1.6(7) . . . . ?
C10 C9 N2 Zn1 11.2(9) . . . . ?
C8 C9 N2 Zn1 -174.6(4) . . . . ?
C5 C6 N2 C9 176.1(6) . . . . ?
C7 C6 N2 C9 -1.0(7) . . . . ?
C5 C6 N2 Zn1 -7.7(9) . . . . ?
C7 C6 N2 Zn1 175.1(4) . . . . ?
C13 C14 N3 C11 -2.6(7) . . . . ?
C15 C14 N3 C11 172.9(6) . . . . ?
C13 C14 N3 Zn1 -160.9(5) . . . . ?
C15 C14 N3 Zn1 14.6(8) . . . . ?
C10 C11 N3 C14 -175.8(6) . . . . ?
C12 C11 N3 C14 2.5(7) . . . . ?
C10 C11 N3 Zn1 -17.2(9) . . . . ?
C12 C11 N3 Zn1 161.1(5) . . . . ?
C20 C19 N4 C16 173.9(6) . . . . ?
C18 C19 N4 C16 -3.3(7) . . . . ?
C15 C16 N4 C19 -176.3(6) . . . . ?
C17 C16 N4 C19 2.4(7) . . . . ?
C25 C24 N5 C21 -179.2(6) . . . . ?
C23 C24 N5 C21 2.3(7) . . . . ?
C20 C21 N5 C24 175.8(6) . . . . ?
C22 C21 N5 C24 -2.4(7) . . . . ?
C25 C26 N6 C29 -174.9(7) . . . . ?
C27 C26 N6 C29 1.2(9) . . . . ?
C30 C29 N6 C26 175.5(7) . . . . ?
C28 C29 N6 C26 -1.4(8) . . . . ?
C1 N1 Zn1 N2 -179.0(6) . . . . ?
C4 N1 Zn1 N2 -16.7(6) . . . . ?
C1 N1 Zn1 N3 94.8(7) . . . . ?
C4 N1 Zn1 N3 -102.9(6) . . . . ?
C1 N1 Zn1 Cl1 -62.6(6) . . . . ?
C4 N1 Zn1 Cl1 99.7(6) . . . . ?
C9 N2 Zn1 N1 -169.6(5) . . . . ?
C6 N2 Zn1 N1 15.0(5) . . . . ?
C9 N2 Zn1 N3 -23.2(5) . . . . ?
C6 N2 Zn1 N3 161.4(5) . . . . ?
C9 N2 Zn1 Cl1 80.1(5) . . . . ?
C6 N2 Zn1 Cl1 -95.3(5) . . . . ?
C14 N3 Zn1 N1 -93.3(6) . . . . ?
C11 N3 Zn1 N1 111.9(5) . . . . ?
C14 N3 Zn1 N2 -179.6(5) . . . . ?
C11 N3 Zn1 N2 25.6(5) . . . . ?
C14 N3 Zn1 Cl1 64.8(5) . . . . ?
C11 N3 Zn1 Cl1 -90.0(5) . . . . ?
C1T C2T C3T C4T 177.1(19) . . . . ?
C2T C3T C4T C5T -169(2) . . . . ?
C3T C4T C5T C6T 165(2) . . . . ?
C1S C2S C3S C4S 176(3) . . . . ?
C2S C3S C4S C5S -177(3) . . . . ?
C3S C4S C5S C6S -168(3) . . . . ?
