#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/91/4339125.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_4339125
loop_
_publ_author_name
'Cipot-Wechsler, Judy'
'Ali, Adeeb Al-Sheikh'
'Chapman, Erin E.'
'Cameron, T. Stanley'
'Thompson, Alison'
_publ_section_title
;
 Synthesis and reactivity of a dipyrrinatolithium complex.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10947
_journal_page_last               10949
_journal_paper_doi               10.1021/ic701369h
_journal_volume                  46
_journal_year                    2007
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C51 H69 Cl3 N6 Zn3 '
_chemical_formula_sum            'C51 H69 Cl3 N6 Zn3'
_chemical_formula_weight         1068.65
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   33.8468(3)
_cell_length_b                   33.8468(3)
_cell_length_c                   24.3950(4)
_cell_measurement_reflns_used    34909
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      40.2
_cell_measurement_theta_min      3.1
_cell_volume                     24202.9(5)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            97247
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10044.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.61
_refine_diff_density_min         -1.15
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  7252 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.002(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     638
_refine_ls_number_reflns         12447
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6.0524    -1.2068    3.5268
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                12447
_reflns_number_total             15092
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic701369h-file005.cif
_cod_data_source_block           '__Adeeb4'
_cod_original_sg_symbol_H-M      'R 3 c:H'
_cod_original_formula_sum        'C51 H69 Cl3 N6 Zn3 '
_cod_database_code               4339125
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X+Y,+Y,1/2+Z
5 +X,+X-Y,1/2+Z
6 -Y,-X,1/2+Z
7 2/3+X,1/3+Y,1/3+Z
8 2/3-Y,1/3+X-Y,1/3+Z
9 2/3-X+Y,1/3-X,1/3+Z
10 2/3-X+Y,1/3+Y,5/6+Z
11 2/3+X,1/3+X-Y,5/6+Z
12 2/3-Y,1/3-X,5/6+Z
13 1/3+X,2/3+Y,2/3+Z
14 1/3-Y,2/3+X-Y,2/3+Z
15 1/3-X+Y,2/3-X,2/3+Z
16 1/3-X+Y,2/3+Y,1/6+Z
17 1/3+X,2/3+X-Y,1/6+Z
18 1/3-Y,2/3-X,1/6+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
Zn(1) Zn 0.412430(10) 0.105290(10) 0.01471(2) 0.03196(7) Uani 1.00 1 d .
Zn(2) Zn 0.329730(10) 0.130090(10) 0.07002(2) 0.02929(7) Uani 1.00 1 d .
Zn(3) Zn 0.245850(10) 0.164940(10) 0.11144(2) 0.02936(6) Uani 1.00 1 d .
Cl(1) Cl 0.36321(2) 0.12892(2) -0.01355(3) 0.03209(14) Uani 1.00 1 d .
Cl(2) Cl 0.30184(2) 0.17711(2) 0.04635(3) 0.03503(15) Uani 1.00 1 d .
Cl(3) Cl 0.25335(3) 0.23576(2) 0.10222(3) 0.04169(18) Uani 1.00 1 d .
N(1) N 0.46858(8) 0.14711(7) 0.05197(10) 0.0321(5) Uani 1.00 1 d .
N(2) N 0.38580(8) 0.05454(7) 0.06630(9) 0.0296(5) Uani 1.00 1 d .
N(3) N 0.37518(8) 0.15128(7) 0.12821(9) 0.0306(5) Uani 1.00 1 d .
N(4) N 0.28456(8) 0.07092(8) 0.10008(10) 0.0320(5) Uani 1.00 1 d .
N(5) N 0.25242(8) 0.14047(8) 0.18165(10) 0.0316(5) Uani 1.00 1 d .
N(6) N 0.18517(8) 0.11567(8) 0.09006(10) 0.0333(5) Uani 1.00 1 d .
C(1) C 0.34880(9) 0.01330(9) 0.06359(11) 0.0320(6) Uani 1.00 1 d .
C(2) C 0.34682(9) -0.01368(9) 0.10909(11) 0.0326(6) Uani 1.00 1 d .
C(3) C 0.38441(9) 0.01330(9) 0.14126(11) 0.0326(6) Uani 1.00 1 d .
C(4) C 0.40965(9) 0.05633(8) 0.11367(10) 0.0284(5) Uani 1.00 1 d .
C(5) C 0.45178(9) 0.09304(9) 0.12846(12) 0.0321(6) Uani 1.00 1 d .
C(6) C 0.47936(9) 0.13407(9) 0.10155(11) 0.0316(6) Uani 1.00 1 d .
C(7) C 0.52319(9) 0.16907(9) 0.11817(13) 0.0363(6) Uani 1.00 1 d .
C(8) C 0.53842(10) 0.20259(10) 0.07797(14) 0.0395(7) Uani 1.00 1 d .
C(9) C 0.50381(10) 0.18786(10) 0.03834(14) 0.0387(7) Uani 1.00 1 d .
C(10) C 0.31522(10) -0.00017(10) 0.01765(12) 0.0390(7) Uani 1.00 1 d .
C(11) C 0.31169(11) -0.06336(10) 0.11657(14) 0.0445(7) Uani 1.00 1 d .
C(12) C 0.32239(18) -0.09371(12) 0.08215(18) 0.0658(12) Uani 1.00 1 d .
C(13) C 0.39749(12) 0.00092(12) 0.19418(14) 0.0504(8) Uani 1.00 1 d .
C(14) C 0.54756(11) 0.16859(12) 0.16901(16) 0.0494(8) Uani 1.00 1 d .
C(15) C 0.58341(11) 0.24614(11) 0.07474(18) 0.0517(9) Uani 1.00 1 d .
C(16) C 0.58511(13) 0.28515(12) 0.1070(2) 0.0646(11) Uani 1.00 1 d .
C(17) C 0.50388(12) 0.21112(11) -0.01417(16) 0.0483(8) Uani 1.00 1 d .
C(18) C 0.24291(10) 0.03878(10) 0.08369(12) 0.0364(6) Uani 1.00 1 d .
C(19) C 0.22435(11) 0.00078(10) 0.12026(14) 0.0424(7) Uani 1.00 1 d .
C(20) C 0.25697(11) 0.01045(10) 0.15990(13) 0.0396(7) Uani 1.00 1 d .
C(21) C 0.29429(10) 0.05455(10) 0.14787(12) 0.0349(6) Uani 1.00 1 d .
C(22) C 0.33320(10) 0.07887(10) 0.17937(12) 0.0356(6) Uani 1.00 1 d .
C(23) C 0.37033(9) 0.12297(9) 0.17282(11) 0.0319(6) Uani 1.00 1 d .
C(24) C 0.40838(10) 0.14639(11) 0.20837(12) 0.0375(7) Uani 1.00 1 d .
C(25) C 0.43619(11) 0.18896(11) 0.18581(13) 0.0417(7) Uani 1.00 1 d .
C(26) C 0.41455(10) 0.19052(10) 0.13650(12) 0.0349(6) Uani 1.00 1 d .
C(27) C 0.22155(11) 0.04477(11) 0.03324(14) 0.0425(7) Uani 1.00 1 d .
C(28) C 0.17786(12) -0.04088(11) 0.11587(17) 0.0531(9) Uani 1.00 1 d .
C(29) C 0.17711(14) -0.08193(12) 0.09015(18) 0.0597(10) Uani 1.00 1 d .
C(30) C 0.25487(13) -0.01925(12) 0.20713(15) 0.0519(9) Uani 1.00 1 d .
C(31) C 0.41751(14) 0.12697(15) 0.25883(14) 0.0531(10) Uani 1.00 1 d .
C(32) C 0.48001(13) 0.22634(14) 0.20785(18) 0.0571(10) Uani 1.00 1 d .
C(33) C 0.4751(2) 0.2593(2) 0.2422(4) 0.181(4) Uani 1.00 1 d .
C(34) C 0.43096(12) 0.22906(11) 0.09654(15) 0.0479(8) Uani 1.00 1 d .
C(35) C 0.15938(10) 0.11025(11) 0.04609(12) 0.0394(7) Uani 1.00 1 d .
C(36) C 0.11708(10) 0.06899(11) 0.04947(13) 0.0417(7) Uani 1.00 1 d .
C(37) C 0.11782(10) 0.04846(9) 0.09768(12) 0.0366(6) Uani 1.00 1 d .
C(38) C 0.16082(9) 0.07794(9) 0.12327(11) 0.0308(6) Uani 1.00 1 d .
C(39) C 0.17740(10) 0.07033(10) 0.17239(12) 0.0360(6) Uani 1.00 1 d .
C(40) C 0.21809(10) 0.09728(9) 0.19909(11) 0.0327(6) Uani 1.00 1 d .
C(41) C 0.23338(11) 0.08633(11) 0.24862(12) 0.0389(7) Uani 1.00 1 d .
C(42) C 0.27558(11) 0.12231(11) 0.26043(12) 0.0394(7) Uani 1.00 1 d .
C(43) C 0.28641(10) 0.15536(10) 0.21811(11) 0.0345(6) Uani 1.00 1 d .
C(44) C 0.17600(13) 0.14486(14) 0.00067(16) 0.0610(10) Uani 1.00 1 d .
C(45) C 0.08073(13) 0.05092(14) 0.00615(16) 0.0582(10) Uani 1.00 1 d .
C(46) C 0.08674(17) 0.0223(2) -0.03653(19) 0.0978(17) Uani 1.00 1 d .
C(47) C 0.08082(12) 0.00355(11) 0.11908(15) 0.0511(8) Uani 1.00 1 d .
C(48) C 0.20628(15) 0.04227(13) 0.27957(15) 0.0546(10) Uani 1.00 1 d .
C(49) C 0.30605(13) 0.12670(14) 0.30774(14) 0.0503(9) Uani 1.00 1 d .
C(50) C 0.29152(15) 0.13712(16) 0.36263(15) 0.0599(11) Uani 1.00 1 d .
C(51) C 0.32846(10) 0.20044(11) 0.21238(13) 0.0393(7) Uani 1.00 1 d .
H(1) H 0.4636 0.0895 0.1623 0.040 Uiso 1.00 1 c R
H(2) H 0.3199 0.0264 -0.0012 0.046 Uiso 1.00 1 c R
H(3) H 0.2851 -0.0159 0.0320 0.046 Uiso 1.00 1 c R
H(4) H 0.3194 -0.0195 -0.0071 0.047 Uiso 1.00 1 c R
H(5) H 0.3111 -0.0713 0.1540 0.048 Uiso 1.00 1 c R
H(6) H 0.2826 -0.0678 0.1064 0.048 Uiso 1.00 1 c R
H(7) H 0.3112 -0.1224 0.0998 0.077 Uiso 1.00 1 c R
H(8) H 0.3081 -0.0981 0.0474 0.077 Uiso 1.00 1 c R
H(9) H 0.3545 -0.0799 0.0774 0.077 Uiso 1.00 1 c R
H(10) H 0.3730 -0.0086 0.2195 0.054 Uiso 1.00 1 c R
H(11) H 0.4239 0.0267 0.2085 0.054 Uiso 1.00 1 c R
H(12) H 0.4037 -0.0232 0.1885 0.054 Uiso 1.00 1 c R
H(13) H 0.5268 0.1582 0.1989 0.058 Uiso 1.00 1 c R
H(14) H 0.5595 0.1487 0.1640 0.058 Uiso 1.00 1 c R
H(15) H 0.5718 0.1985 0.1765 0.058 Uiso 1.00 1 c R
H(16) H 0.6063 0.2405 0.0890 0.059 Uiso 1.00 1 c R
H(17) H 0.5898 0.2549 0.0374 0.059 Uiso 1.00 1 c R
H(18) H 0.5651 0.2736 0.1375 0.073 Uiso 1.00 1 c R
H(19) H 0.6153 0.3048 0.1195 0.073 Uiso 1.00 1 c R
H(20) H 0.5759 0.3017 0.0838 0.073 Uiso 1.00 1 c R
H(21) H 0.5059 0.2396 -0.0062 0.058 Uiso 1.00 1 c R
H(22) H 0.4765 0.1923 -0.0338 0.058 Uiso 1.00 1 c R
H(23) H 0.5293 0.2161 -0.0357 0.058 Uiso 1.00 1 c R
H(24) H 0.3350 0.0630 0.2105 0.046 Uiso 1.00 1 c R
H(25) H 0.2192 0.0235 0.0062 0.051 Uiso 1.00 1 c R
H(26) H 0.2398 0.0749 0.0197 0.050 Uiso 1.00 1 c R
H(27) H 0.1920 0.0396 0.0418 0.050 Uiso 1.00 1 c R
H(28) H 0.1654 -0.0490 0.1517 0.060 Uiso 1.00 1 c R
H(29) H 0.1592 -0.0334 0.0942 0.060 Uiso 1.00 1 c R
H(30) H 0.1525 -0.1091 0.1049 0.064 Uiso 1.00 1 c R
H(31) H 0.1735 -0.0815 0.0516 0.064 Uiso 1.00 1 c R
H(32) H 0.2051 -0.0809 0.0979 0.064 Uiso 1.00 1 c R
H(33) H 0.2367 -0.0504 0.1971 0.060 Uiso 1.00 1 c R
H(34) H 0.2848 -0.0129 0.2159 0.060 Uiso 1.00 1 c R
H(35) H 0.2417 -0.0131 0.2381 0.060 Uiso 1.00 1 c R
H(36) H 0.4298 0.1497 0.2866 0.068 Uiso 1.00 1 c R
H(37) H 0.4386 0.1171 0.2507 0.068 Uiso 1.00 1 c R
H(38) H 0.3897 0.1018 0.2713 0.068 Uiso 1.00 1 c R
H(39) H 0.4943 0.2132 0.2286 0.069 Uiso 1.00 1 c R
H(40) H 0.4989 0.2427 0.1777 0.069 Uiso 1.00 1 c R
H(41) H 0.4587 0.2451 0.2747 0.220 Uiso 1.00 1 c R
H(42) H 0.5045 0.2838 0.2515 0.220 Uiso 1.00 1 c R
H(43) H 0.4590 0.2707 0.2218 0.220 Uiso 1.00 1 c R
H(44) H 0.4140 0.2186 0.0635 0.055 Uiso 1.00 1 c R
H(45) H 0.4271 0.2527 0.1118 0.055 Uiso 1.00 1 c R
H(46) H 0.4624 0.2404 0.0890 0.056 Uiso 1.00 1 c R
H(47) H 0.1575 0.0423 0.1901 0.044 Uiso 1.00 1 c R
H(48) H 0.1953 0.1399 -0.0231 0.067 Uiso 1.00 1 c R
H(49) H 0.1925 0.1747 0.0158 0.066 Uiso 1.00 1 c R
H(50) H 0.1506 0.1418 -0.0194 0.067 Uiso 1.00 1 c R
H(51) H 0.0520 0.0327 0.0234 0.063 Uiso 1.00 1 c R
H(52) H 0.0810 0.0761 -0.0115 0.063 Uiso 1.00 1 c R
H(53) H 0.0846 -0.0037 -0.0190 0.100 Uiso 1.00 1 c R
H(54) H 0.1160 0.0396 -0.0529 0.100 Uiso 1.00 1 c R
H(55) H 0.0639 0.0129 -0.0640 0.100 Uiso 1.00 1 c R
H(56) H 0.0939 -0.0105 0.1404 0.055 Uiso 1.00 1 c R
H(57) H 0.0645 -0.0157 0.0892 0.055 Uiso 1.00 1 c R
H(58) H 0.0605 0.0084 0.1412 0.055 Uiso 1.00 1 c R
H(59) H 0.1873 0.0454 0.3057 0.069 Uiso 1.00 1 c R
H(60) H 0.1880 0.0186 0.2546 0.068 Uiso 1.00 1 c R
H(61) H 0.2266 0.0349 0.2978 0.069 Uiso 1.00 1 c R
H(62) H 0.3060 0.0987 0.3113 0.067 Uiso 1.00 1 c R
H(63) H 0.3361 0.1505 0.2998 0.067 Uiso 1.00 1 c R
H(64) H 0.2897 0.1641 0.3592 0.077 Uiso 1.00 1 c R
H(65) H 0.2625 0.1124 0.3728 0.077 Uiso 1.00 1 c R
H(66) H 0.3133 0.1414 0.3900 0.077 Uiso 1.00 1 c R
H(67) H 0.3542 0.1963 0.2112 0.049 Uiso 1.00 1 c R
H(68) H 0.3270 0.2146 0.1794 0.049 Uiso 1.00 1 c R
H(69) H 0.3311 0.2192 0.2427 0.049 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.284 1.430
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl(1) Zn(1) Cl(3) 104.84(3) yes . 12_554
Cl(1) Zn(1) N(1) 120.43(9) yes . .
Cl(1) Zn(1) N(2) 113.98(8) yes . .
Cl(3) Zn(1) N(1) 108.25(8) yes 12_554 .
Cl(3) Zn(1) N(2) 107.65(7) yes 12_554 .
N(1) Zn(1) N(2) 101.15(9) yes . .
Cl(1) Zn(2) Cl(2) 99.38(3) yes . .
Cl(1) Zn(2) N(3) 109.93(7) yes . .
Cl(1) Zn(2) N(4) 116.50(8) yes . .
Cl(2) Zn(2) N(3) 116.83(8) yes . .
Cl(2) Zn(2) N(4) 115.01(9) yes . .
N(3) Zn(2) N(4) 99.96(9) yes . .
Cl(2) Zn(3) Cl(3) 95.32(3) yes . .
Cl(2) Zn(3) N(5) 114.38(9) yes . .
Cl(2) Zn(3) N(6) 112.33(8) yes . .
Cl(3) Zn(3) N(5) 123.39(8) yes . .
Cl(3) Zn(3) N(6) 112.61(9) yes . .
N(5) Zn(3) N(6) 99.48(9) yes . .
Zn(1) Cl(1) Zn(2) 100.77(3) yes . .
Zn(2) Cl(2) Zn(3) 106.52(3) yes . .
Zn(1) Cl(3) Zn(3) 109.71(3) yes 18_555 .
Zn(1) N(1) C(6) 119.42(14) yes . .
Zn(1) N(1) C(9) 132.8(2) yes . .
C(6) N(1) C(9) 107.6(2) yes . .
Zn(1) N(2) C(1) 132.06(19) yes . .
Zn(1) N(2) C(4) 119.64(14) yes . .
C(1) N(2) C(4) 107.9(2) yes . .
Zn(2) N(3) C(23) 120.81(14) yes . .
Zn(2) N(3) C(26) 133.1(2) yes . .
C(23) N(3) C(26) 106.1(2) yes . .
Zn(2) N(4) C(18) 133.3(2) yes . .
Zn(2) N(4) C(21) 119.99(16) yes . .
C(18) N(4) C(21) 106.7(2) yes . .
Zn(3) N(5) C(40) 119.64(18) yes . .
Zn(3) N(5) C(43) 132.75(17) yes . .
C(40) N(5) C(43) 107.4(2) yes . .
Zn(3) N(6) C(35) 131.65(19) yes . .
Zn(3) N(6) C(38) 121.09(19) yes . .
C(35) N(6) C(38) 107.3(2) yes . .
N(2) C(1) C(2) 110.7(2) yes . .
N(2) C(1) C(10) 122.0(2) yes . .
C(2) C(1) C(10) 127.3(2) yes . .
C(1) C(2) C(3) 106.7(2) yes . .
C(1) C(2) C(11) 124.7(2) yes . .
C(3) C(2) C(11) 128.4(2) yes . .
C(2) C(3) C(4) 106.8(2) yes . .
C(2) C(3) C(13) 127.7(2) yes . .
C(4) C(3) C(13) 125.6(2) yes . .
N(2) C(4) C(3) 107.87(19) yes . .
N(2) C(4) C(5) 124.5(2) yes . .
C(3) C(4) C(5) 127.5(2) yes . .
C(4) C(5) C(6) 130.2(2) yes . .
N(1) C(6) C(5) 125.0(2) yes . .
N(1) C(6) C(7) 108.2(2) yes . .
C(5) C(6) C(7) 126.8(2) yes . .
C(6) C(7) C(8) 106.6(2) yes . .
C(6) C(7) C(14) 125.5(2) yes . .
C(8) C(7) C(14) 127.8(2) yes . .
C(7) C(8) C(9) 107.0(2) yes . .
C(7) C(8) C(15) 128.2(3) yes . .
C(9) C(8) C(15) 124.7(3) yes . .
N(1) C(9) C(8) 110.5(2) yes . .
N(1) C(9) C(17) 121.3(2) yes . .
C(8) C(9) C(17) 128.2(2) yes . .
C(2) C(11) C(12) 111.7(2) yes . .
C(8) C(15) C(16) 114.0(3) yes . .
N(4) C(18) C(19) 110.8(2) yes . .
N(4) C(18) C(27) 121.4(2) yes . .
C(19) C(18) C(27) 127.8(2) yes . .
C(18) C(19) C(20) 106.6(2) yes . .
C(18) C(19) C(28) 125.7(3) yes . .
C(20) C(19) C(28) 127.7(3) yes . .
C(19) C(20) C(21) 106.9(2) yes . .
C(19) C(20) C(30) 127.8(2) yes . .
C(21) C(20) C(30) 125.3(2) yes . .
N(4) C(21) C(20) 109.0(2) yes . .
N(4) C(21) C(22) 124.7(2) yes . .
C(20) C(21) C(22) 126.2(3) yes . .
C(21) C(22) C(23) 130.6(3) yes . .
N(3) C(23) C(22) 123.6(2) yes . .
N(3) C(23) C(24) 109.2(2) yes . .
C(22) C(23) C(24) 127.3(2) yes . .
C(23) C(24) C(25) 107.1(2) yes . .
C(23) C(24) C(31) 125.8(2) yes . .
C(25) C(24) C(31) 127.0(2) yes . .
C(24) C(25) C(26) 106.3(2) yes . .
C(24) C(25) C(32) 127.8(3) yes . .
C(26) C(25) C(32) 125.9(3) yes . .
N(3) C(26) C(25) 111.4(2) yes . .
N(3) C(26) C(34) 121.0(2) yes . .
C(25) C(26) C(34) 127.6(2) yes . .
C(19) C(28) C(29) 114.8(3) yes . .
C(25) C(32) C(33) 114.1(4) yes . .
N(6) C(35) C(36) 110.9(2) yes . .
N(6) C(35) C(44) 121.4(2) yes . .
C(36) C(35) C(44) 127.7(2) yes . .
C(35) C(36) C(37) 106.5(2) yes . .
C(35) C(36) C(45) 125.4(3) yes . .
C(37) C(36) C(45) 128.0(2) yes . .
C(36) C(37) C(38) 106.9(2) yes . .
C(36) C(37) C(47) 126.5(2) yes . .
C(38) C(37) C(47) 126.7(2) yes . .
N(6) C(38) C(37) 108.5(2) yes . .
N(6) C(38) C(39) 124.2(2) yes . .
C(37) C(38) C(39) 127.3(2) yes . .
C(38) C(39) C(40) 130.0(2) yes . .
N(5) C(40) C(39) 125.4(2) yes . .
N(5) C(40) C(41) 107.9(2) yes . .
C(39) C(40) C(41) 126.7(2) yes . .
C(40) C(41) C(42) 107.4(2) yes . .
C(40) C(41) C(48) 124.0(2) yes . .
C(42) C(41) C(48) 128.7(3) yes . .
C(41) C(42) C(43) 106.9(2) yes . .
C(41) C(42) C(49) 127.5(3) yes . .
C(43) C(42) C(49) 125.6(2) yes . .
N(5) C(43) C(42) 110.5(2) yes . .
N(5) C(43) C(51) 121.8(2) yes . .
C(42) C(43) C(51) 127.7(2) yes . .
C(36) C(45) C(46) 113.8(4) yes . .
C(42) C(49) C(50) 114.3(4) yes . .
C(4) C(5) H(1) 114.9 no . .
C(6) C(5) H(1) 114.9 no . .
C(1) C(10) H(2) 109.4 no . .
C(1) C(10) H(3) 109.4 no . .
C(1) C(10) H(4) 109.6 no . .
H(2) C(10) H(3) 109.5 no . .
H(2) C(10) H(4) 109.5 no . .
H(3) C(10) H(4) 109.5 no . .
C(2) C(11) H(5) 108.9(2) no . .
C(2) C(11) H(6) 108.8(3) no . .
C(12) C(11) H(5) 108.8(4) no . .
C(12) C(11) H(6) 109.2(3) no . .
H(5) C(11) H(6) 109.5(4) no . .
C(11) C(12) H(7) 109.5 no . .
C(11) C(12) H(8) 109.2 no . .
C(11) C(12) H(9) 109.7 no . .
H(7) C(12) H(8) 109.5 no . .
H(7) C(12) H(9) 109.5 no . .
H(8) C(12) H(9) 109.5 no . .
C(3) C(13) H(10) 109.1 no . .
C(3) C(13) H(11) 109.5 no . .
C(3) C(13) H(12) 109.8 no . .
H(10) C(13) H(11) 109.5 no . .
H(10) C(13) H(12) 109.5 no . .
H(11) C(13) H(12) 109.5 no . .
C(7) C(14) H(13) 109.3 no . .
C(7) C(14) H(14) 109.4 no . .
C(7) C(14) H(15) 109.7 no . .
H(13) C(14) H(14) 109.5 no . .
H(13) C(14) H(15) 109.5 no . .
H(14) C(14) H(15) 109.5 no . .
C(8) C(15) H(16) 108.2 no . .
C(8) C(15) H(17) 108.5 no . .
C(16) C(15) H(16) 107.8 no . .
C(16) C(15) H(17) 108.8 no . .
H(16) C(15) H(17) 109.5 no . .
C(15) C(16) H(18) 109.9 no . .
C(15) C(16) H(19) 109.6 no . .
C(15) C(16) H(20) 108.9 no . .
H(18) C(16) H(19) 109.5 no . .
H(18) C(16) H(20) 109.5 no . .
H(19) C(16) H(20) 109.5 no . .
C(9) C(17) H(21) 109.7 no . .
C(9) C(17) H(22) 109.5 no . .
C(9) C(17) H(23) 109.2 no . .
H(21) C(17) H(22) 109.5 no . .
H(21) C(17) H(23) 109.5 no . .
H(22) C(17) H(23) 109.5 no . .
C(21) C(22) H(24) 114.7 no . .
C(23) C(22) H(24) 114.7 no . .
C(18) C(27) H(25) 109.4 no . .
C(18) C(27) H(26) 109.6 no . .
C(18) C(27) H(27) 109.4 no . .
H(25) C(27) H(26) 109.5 no . .
H(25) C(27) H(27) 109.5 no . .
H(26) C(27) H(27) 109.5 no . .
C(19) C(28) H(28) 108.1 no . .
C(19) C(28) H(29) 108.3 no . .
C(29) C(28) H(28) 108.3 no . .
C(29) C(28) H(29) 107.8 no . .
H(28) C(28) H(29) 109.5 no . .
C(28) C(29) H(30) 109.7 no . .
C(28) C(29) H(31) 109.8 no . .
C(28) C(29) H(32) 109.0 no . .
H(30) C(29) H(31) 109.5 no . .
H(30) C(29) H(32) 109.5 no . .
H(31) C(29) H(32) 109.5 no . .
C(20) C(30) H(33) 109.4 no . .
C(20) C(30) H(34) 109.5 no . .
C(20) C(30) H(35) 109.5 no . .
H(33) C(30) H(34) 109.5 no . .
H(33) C(30) H(35) 109.5 no . .
H(34) C(30) H(35) 109.5 no . .
C(24) C(31) H(36) 109.5 no . .
C(24) C(31) H(37) 109.8 no . .
C(24) C(31) H(38) 109.1 no . .
H(36) C(31) H(37) 109.5 no . .
H(36) C(31) H(38) 109.5 no . .
H(37) C(31) H(38) 109.5 no . .
C(25) C(32) H(39) 108.6 no . .
C(25) C(32) H(40) 108.0 no . .
C(33) C(32) H(39) 109.1 no . .
C(33) C(32) H(40) 107.4 no . .
H(39) C(32) H(40) 109.5 no . .
C(32) C(33) H(41) 110.6 no . .
C(32) C(33) H(42) 109.5 no . .
C(32) C(33) H(43) 108.3 no . .
H(41) C(33) H(42) 109.5 no . .
H(41) C(33) H(43) 109.5 no . .
H(42) C(33) H(43) 109.5 no . .
C(26) C(34) H(44) 109.7 no . .
C(26) C(34) H(45) 109.4 no . .
C(26) C(34) H(46) 109.3 no . .
H(44) C(34) H(45) 109.5 no . .
H(44) C(34) H(46) 109.5 no . .
H(45) C(34) H(46) 109.5 no . .
C(38) C(39) H(47) 115.0 no . .
C(40) C(39) H(47) 115.0 no . .
C(35) C(44) H(48) 109.5 no . .
C(35) C(44) H(49) 109.6 no . .
C(35) C(44) H(50) 109.3 no . .
H(48) C(44) H(49) 109.5 no . .
H(48) C(44) H(50) 109.5 no . .
H(49) C(44) H(50) 109.5 no . .
C(36) C(45) H(51) 108.4 no . .
C(36) C(45) H(52) 108.4 no . .
C(46) C(45) H(51) 108.2 no . .
C(46) C(45) H(52) 108.6 no . .
H(51) C(45) H(52) 109.5 no . .
C(45) C(46) H(53) 108.3 no . .
C(45) C(46) H(54) 109.4 no . .
C(45) C(46) H(55) 110.7 no . .
H(53) C(46) H(54) 109.5 no . .
H(53) C(46) H(55) 109.5 no . .
H(54) C(46) H(55) 109.5 no . .
C(37) C(47) H(56) 109.7 no . .
C(37) C(47) H(57) 109.4 no . .
C(37) C(47) H(58) 109.3 no . .
H(56) C(47) H(57) 109.5 no . .
H(56) C(47) H(58) 109.5 no . .
H(57) C(47) H(58) 109.5 no . .
C(41) C(48) H(59) 109.7 no . .
C(41) C(48) H(60) 109.3 no . .
C(41) C(48) H(61) 109.4 no . .
H(59) C(48) H(60) 109.5 no . .
H(59) C(48) H(61) 109.5 no . .
H(60) C(48) H(61) 109.5 no . .
C(42) C(49) H(62) 108.2 no . .
C(42) C(49) H(63) 108.4 no . .
C(50) C(49) H(62) 108.1 no . .
C(50) C(49) H(63) 108.4 no . .
H(62) C(49) H(63) 109.5 no . .
C(49) C(50) H(64) 109.2 no . .
C(49) C(50) H(65) 109.6 no . .
C(49) C(50) H(66) 109.6 no . .
H(64) C(50) H(65) 109.5 no . .
H(64) C(50) H(66) 109.5 no . .
H(65) C(50) H(66) 109.5 no . .
C(43) C(51) H(67) 109.3 no . .
C(43) C(51) H(68) 109.5 no . .
C(43) C(51) H(69) 109.6 no . .
H(67) C(51) H(68) 109.5 no . .
H(67) C(51) H(69) 109.5 no . .
H(68) C(51) H(69) 109.5 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Zn(1) Cl(1) 2.2853(9) yes .
Zn(1) Cl(3) 2.3215(9) yes 12_554
Zn(1) N(1) 1.937(2) yes .
Zn(1) N(2) 1.949(2) yes .
Zn(2) Cl(1) 2.3424(8) yes .
Zn(2) Cl(2) 2.2934(9) yes .
Zn(2) N(3) 1.947(2) yes .
Zn(2) N(4) 1.956(2) yes .
Zn(3) Cl(2) 2.3456(8) yes .
Zn(3) Cl(3) 2.2918(8) yes .
Zn(3) N(5) 1.963(2) yes .
Zn(3) N(6) 1.961(2) yes .
N(1) C(6) 1.397(3) yes .
N(1) C(9) 1.338(3) yes .
N(2) C(1) 1.332(2) yes .
N(2) C(4) 1.393(3) yes .
N(3) C(23) 1.404(3) yes .
N(3) C(26) 1.346(3) yes .
N(4) C(18) 1.341(3) yes .
N(4) C(21) 1.399(4) yes .
N(5) C(40) 1.403(3) yes .
N(5) C(43) 1.337(3) yes .
N(6) C(35) 1.336(4) yes .
N(6) C(38) 1.383(3) yes .
C(1) C(2) 1.417(4) yes .
C(1) C(10) 1.496(4) yes .
C(2) C(3) 1.381(3) yes .
C(2) C(11) 1.508(3) yes .
C(3) C(4) 1.435(3) yes .
C(3) C(13) 1.491(4) yes .
C(4) C(5) 1.391(3) yes .
C(5) C(6) 1.391(3) yes .
C(6) C(7) 1.418(3) yes .
C(7) C(8) 1.389(4) yes .
C(7) C(14) 1.494(5) yes .
C(8) C(9) 1.404(4) yes .
C(8) C(15) 1.501(3) yes .
C(9) C(17) 1.503(5) yes .
C(11) C(12) 1.504(6) yes .
C(15) C(16) 1.513(6) yes .
C(18) C(19) 1.427(4) yes .
C(18) C(27) 1.492(5) yes .
C(19) C(20) 1.378(4) yes .
C(19) C(28) 1.502(3) yes .
C(20) C(21) 1.423(3) yes .
C(20) C(30) 1.507(5) yes .
C(21) C(22) 1.385(3) yes .
C(22) C(23) 1.399(3) yes .
C(23) C(24) 1.421(3) yes .
C(24) C(25) 1.382(4) yes .
C(24) C(31) 1.499(5) yes .
C(25) C(26) 1.423(4) yes .
C(25) C(32) 1.488(4) yes .
C(26) C(34) 1.495(4) yes .
C(28) C(29) 1.513(6) yes .
C(32) C(33) 1.470(11) yes .
C(35) C(36) 1.417(3) yes .
C(35) C(44) 1.502(5) yes .
C(36) C(37) 1.373(4) yes .
C(36) C(45) 1.501(4) yes .
C(37) C(38) 1.432(3) yes .
C(37) C(47) 1.499(3) yes .
C(38) C(39) 1.401(4) yes .
C(39) C(40) 1.377(3) yes .
C(40) C(41) 1.434(4) yes .
C(41) C(42) 1.366(3) yes .
C(41) C(48) 1.506(4) yes .
C(42) C(43) 1.429(4) yes .
C(42) C(49) 1.505(5) yes .
C(43) C(51) 1.484(3) yes .
C(45) C(46) 1.503(8) yes .
C(49) C(50) 1.527(5) yes .
C(5) H(1) 0.950 no .
C(10) H(2) 0.950 no .
C(10) H(3) 0.950 no .
C(10) H(4) 0.950 no .
C(11) H(5) 0.950(4) no .
C(11) H(6) 0.950(5) no .
C(12) H(7) 0.950 no .
C(12) H(8) 0.950 no .
C(12) H(9) 0.950 no .
C(13) H(10) 0.950 no .
C(13) H(11) 0.950 no .
C(13) H(12) 0.950 no .
C(14) H(13) 0.950 no .
C(14) H(14) 0.950 no .
C(14) H(15) 0.950 no .
C(15) H(16) 0.950 no .
C(15) H(17) 0.950 no .
C(16) H(18) 0.950 no .
C(16) H(19) 0.950 no .
C(16) H(20) 0.950 no .
C(17) H(21) 0.950 no .
C(17) H(22) 0.950 no .
C(17) H(23) 0.950 no .
C(22) H(24) 0.950 no .
C(27) H(25) 0.950 no .
C(27) H(26) 0.950 no .
C(27) H(27) 0.950 no .
C(28) H(28) 0.950 no .
C(28) H(29) 0.950 no .
C(29) H(30) 0.950 no .
C(29) H(31) 0.950 no .
C(29) H(32) 0.950 no .
C(30) H(33) 0.950 no .
C(30) H(34) 0.950 no .
C(30) H(35) 0.950 no .
C(31) H(36) 0.950 no .
C(31) H(37) 0.950 no .
C(31) H(38) 0.950 no .
C(32) H(39) 0.950 no .
C(32) H(40) 0.950 no .
C(33) H(41) 0.950 no .
C(33) H(42) 0.950 no .
C(33) H(43) 0.950 no .
C(34) H(44) 0.950 no .
C(34) H(45) 0.950 no .
C(34) H(46) 0.950 no .
C(39) H(47) 0.950 no .
C(44) H(48) 0.950 no .
C(44) H(49) 0.950 no .
C(44) H(50) 0.950 no .
C(45) H(51) 0.950 no .
C(45) H(52) 0.950 no .
C(46) H(53) 0.950 no .
C(46) H(54) 0.950 no .
C(46) H(55) 0.950 no .
C(47) H(56) 0.950 no .
C(47) H(57) 0.950 no .
C(47) H(58) 0.950 no .
C(48) H(59) 0.950 no .
C(48) H(60) 0.950 no .
C(48) H(61) 0.950 no .
C(49) H(62) 0.950 no .
C(49) H(63) 0.950 no .
C(50) H(64) 0.950 no .
C(50) H(65) 0.950 no .
C(50) H(66) 0.950 no .
C(51) H(67) 0.950 no .
C(51) H(68) 0.950 no .
C(51) H(69) 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(3) C(13) 3.587(4) 10_554
C(12) C(44) 3.589(6) 16_545
C(13) Cl(3) 3.587(3) 16_545
C(44) C(12) 3.589(5) 10_554
Cl(1) H(10) 3.462 14_544
Cl(1) H(11) 3.417 14_544
Cl(1) H(12) 3.388 14_544
Cl(1) H(30) 3.037 10_554
Cl(2) H(5) 3.522(4) 10_554
Cl(2) H(33) 3.236 10_554
Cl(3) H(5) 2.967(3) 10_554
Cl(3) H(10) 2.906 10_554
Cl(3) H(12) 3.399 10_554
C(10) H(10) 3.510 14_544
C(10) H(38) 3.132 14_544
C(12) H(48) 3.290 16_545
C(12) H(49) 3.218 16_545
C(12) H(61) 3.196 14_544
C(12) H(65) 3.414 14_544
C(13) H(2) 3.541 9_555
C(14) H(54) 3.132 9_555
C(15) H(19) 3.465 2_655
C(15) H(20) 3.519 2_655
C(16) H(16) 3.218 3_665
C(16) H(19) 3.393 2_655
C(16) H(19) 3.466 3_665
C(17) H(56) 3.289 10_554
C(27) H(36) 3.492 14_544
C(27) H(37) 3.369 14_544
C(28) H(21) 3.428 16_545
C(28) H(44) 3.531 16_545
C(29) H(36) 3.453 14_544
C(29) H(66) 3.084 14_544
C(30) H(45) 3.337 16_545
C(31) H(3) 3.502 9_555
C(31) H(25) 2.850 9_555
C(31) H(31) 3.310 9_555
C(33) H(50) 3.004 8_555
C(34) H(28) 3.172 10_554
C(34) H(33) 3.482 10_554
C(34) H(35) 3.509 10_554
C(44) H(7) 2.670 10_554
C(44) H(42) 3.200 15_554
C(45) H(51) 3.457 2_555
C(45) H(51) 3.463 3_555
C(45) H(53) 3.473 2_555
C(45) H(57) 3.480 2_555
C(46) H(15) 3.262 14_544
C(46) H(51) 3.512 3_555
C(46) H(52) 3.374 3_555
C(47) H(17) 3.468 16_545
C(47) H(20) 3.370 16_545
C(47) H(21) 3.248 16_545
C(47) H(23) 3.552 16_545
C(48) H(8) 3.292 9_555
C(49) H(8) 3.472 9_555
C(50) H(8) 3.416 9_555
C(50) H(32) 3.593 9_555
H(2) C(13) 3.541 14_544
H(2) H(10) 2.848 14_544
H(2) H(11) 3.389 14_544
H(2) H(38) 3.128 14_544
H(3) C(31) 3.502 14_544
H(3) H(36) 3.569 14_544
H(3) H(38) 2.783 14_544
H(3) H(62) 3.490 14_544
H(4) H(10) 3.299 14_544
H(4) H(24) 3.222 14_544
H(4) H(34) 2.978 14_544
H(4) H(35) 3.359 14_544
H(4) H(38) 2.965 14_544
H(4) H(62) 3.320 14_544
H(5) Cl(2) 3.522(2) 16_545
H(5) Cl(3) 2.967(3) 16_545
H(5) H(49) 3.112 16_545
H(6) H(66) 3.348 14_544
H(7) C(44) 2.670 16_545
H(7) H(48) 2.342 16_545
H(7) H(49) 2.402 16_545
H(7) H(50) 2.843 16_545
H(7) H(61) 3.351 14_544
H(7) H(65) 3.075 14_544
H(8) C(48) 3.292 14_544
H(8) C(49) 3.472 14_544
H(8) C(50) 3.416 14_544
H(8) H(59) 3.412 14_544
H(8) H(61) 2.426 14_544
H(8) H(62) 2.757 14_544
H(8) H(65) 2.923 14_544
H(8) H(66) 3.419 14_544
H(9) H(49) 3.449 16_545
H(9) H(61) 3.405 14_544
H(10) Cl(1) 3.462 9_555
H(10) Cl(3) 2.906 16_545
H(10) C(10) 3.510 9_555
H(10) H(2) 2.848 9_555
H(10) H(4) 3.299 9_555
H(11) Cl(1) 3.417 9_555
H(11) H(2) 3.389 9_555
H(12) Cl(1) 3.388 9_555
H(12) Cl(3) 3.399 16_545
H(13) H(54) 2.877 9_555
H(14) H(54) 3.483 9_555
H(15) C(46) 3.262 9_555
H(15) H(54) 2.611 9_555
H(15) H(55) 3.088 9_555
H(16) C(16) 3.218 2_655
H(16) H(19) 2.845 2_655
H(16) H(20) 2.733 2_655
H(17) C(47) 3.468 10_554
H(17) H(20) 3.578 2_655
H(17) H(56) 3.271 10_554
H(17) H(57) 3.551 10_554
H(17) H(58) 3.038 10_554
H(19) C(15) 3.465 3_665
H(19) C(16) 3.466 2_655
H(19) C(16) 3.393 3_665
H(19) H(16) 2.845 3_665
H(19) H(19) 2.611 2_655
H(19) H(19) 2.611 3_665
H(19) H(20) 3.552 2_655
H(20) C(15) 3.519 3_665
H(20) C(47) 3.370 10_554
H(20) H(16) 2.733 3_665
H(20) H(17) 3.578 3_665
H(20) H(19) 3.552 3_665
H(20) H(47) 3.345 10_554
H(20) H(56) 2.874 10_554
H(20) H(58) 2.980 10_554
H(21) C(28) 3.428 10_554
H(21) C(47) 3.248 10_554
H(21) H(28) 2.897 10_554
H(21) H(29) 3.187 10_554
H(21) H(30) 3.464 10_554
H(21) H(56) 2.539 10_554
H(21) H(57) 3.199 10_554
H(22) H(30) 3.178 10_554
H(23) C(47) 3.552 10_554
H(23) H(56) 3.212 10_554
H(23) H(57) 3.153 10_554
H(24) H(4) 3.222 9_555
H(25) C(31) 2.850 14_544
H(25) H(36) 2.595 14_544
H(25) H(37) 2.453 14_544
H(25) H(38) 3.060 14_544
H(28) C(34) 3.172 16_545
H(28) H(21) 2.897 16_545
H(28) H(44) 2.720 16_545
H(28) H(45) 3.244 16_545
H(28) H(46) 3.044 16_545
H(29) H(21) 3.187 16_545
H(30) Cl(1) 3.037 16_545
H(30) H(21) 3.464 16_545
H(30) H(22) 3.178 16_545
H(30) H(44) 3.086 16_545
H(30) H(66) 2.943 14_544
H(31) C(31) 3.310 14_544
H(31) H(36) 2.540 14_544
H(31) H(38) 3.262 14_544
H(31) H(62) 3.593 14_544
H(31) H(63) 3.188 14_544
H(31) H(66) 3.070 14_544
H(32) C(50) 3.593 14_544
H(32) H(66) 2.726 14_544
H(33) Cl(2) 3.236 16_545
H(33) C(34) 3.482 16_545
H(33) H(44) 3.046 16_545
H(33) H(45) 3.037 16_545
H(34) H(4) 2.978 9_555
H(35) C(34) 3.509 16_545
H(35) H(4) 3.359 9_555
H(35) H(44) 3.481 16_545
H(35) H(45) 2.764 16_545
H(36) C(27) 3.492 9_555
H(36) C(29) 3.453 9_555
H(36) H(3) 3.569 9_555
H(36) H(25) 2.595 9_555
H(36) H(31) 2.540 9_555
H(37) C(27) 3.369 9_555
H(37) H(25) 2.453 9_555
H(38) C(10) 3.132 9_555
H(38) H(2) 3.128 9_555
H(38) H(3) 2.783 9_555
H(38) H(4) 2.965 9_555
H(38) H(25) 3.060 9_555
H(38) H(31) 3.262 9_555
H(39) H(53) 3.239 9_555
H(39) H(54) 3.423 9_555
H(41) H(50) 3.057 8_555
H(42) C(44) 3.200 8_555
H(42) H(48) 3.544 8_555
H(42) H(49) 3.464 8_555
H(42) H(50) 2.307 8_555
H(42) H(52) 3.076 8_555
H(43) H(50) 3.236 8_555
H(44) C(28) 3.531 10_554
H(44) H(28) 2.720 10_554
H(44) H(30) 3.086 10_554
H(44) H(33) 3.046 10_554
H(44) H(35) 3.481 10_554
H(45) C(30) 3.337 10_554
H(45) H(28) 3.244 10_554
H(45) H(33) 3.037 10_554
H(45) H(35) 2.764 10_554
H(45) H(60) 3.047 10_554
H(45) H(61) 3.435 10_554
H(46) H(28) 3.044 10_554
H(46) H(60) 3.344 10_554
H(47) H(20) 3.345 16_545
H(48) C(12) 3.290 10_554
H(48) H(7) 2.342 10_554
H(48) H(42) 3.544 15_554
H(48) H(65) 3.311 5_554
H(49) C(12) 3.218 10_554
H(49) H(5) 3.112 10_554
H(49) H(7) 2.402 10_554
H(49) H(9) 3.449 10_554
H(49) H(42) 3.464 15_554
H(50) C(33) 3.004 15_554
H(50) H(7) 2.843 10_554
H(50) H(41) 3.057 15_554
H(50) H(42) 2.307 15_554
H(50) H(43) 3.236 15_554
H(51) C(45) 3.463 2_555
H(51) C(45) 3.457 3_555
H(51) C(46) 3.512 2_555
H(51) H(51) 2.671 2_555
H(51) H(51) 2.671 3_555
H(51) H(52) 3.440 3_555
H(51) H(53) 3.220 2_555
H(51) H(55) 3.335 2_555
H(51) H(57) 2.941 2_555
H(52) C(46) 3.374 2_555
H(52) H(42) 3.076 15_554
H(52) H(51) 3.440 2_555
H(52) H(53) 2.851 2_555
H(52) H(55) 3.125 2_555
H(52) H(57) 3.354 2_555
H(53) C(45) 3.473 3_555
H(53) H(39) 3.239 14_544
H(53) H(51) 3.220 3_555
H(53) H(52) 2.851 3_555
H(54) C(14) 3.132 14_544
H(54) H(13) 2.877 14_544
H(54) H(14) 3.483 14_544
H(54) H(15) 2.611 14_544
H(54) H(39) 3.423 14_544
H(55) H(15) 3.089 14_544
H(55) H(51) 3.335 3_555
H(55) H(52) 3.125 3_555
H(55) H(55) 3.428 2_555
H(55) H(55) 3.428 3_555
H(56) C(17) 3.289 16_545
H(56) H(17) 3.271 16_545
H(56) H(20) 2.874 16_545
H(56) H(21) 2.539 16_545
H(56) H(23) 3.212 16_545
H(57) C(45) 3.480 3_555
H(57) H(17) 3.551 16_545
H(57) H(21) 3.199 16_545
H(57) H(23) 3.153 16_545
H(57) H(51) 2.941 3_555
H(57) H(52) 3.354 3_555
H(58) H(17) 3.038 16_545
H(58) H(20) 2.980 16_545
H(58) H(58) 3.330 2_555
H(58) H(58) 3.330 3_555
H(59) H(8) 3.412 9_555
H(60) H(45) 3.047 16_545
H(60) H(46) 3.344 16_545
H(61) C(12) 3.196 9_555
H(61) H(7) 3.351 9_555
H(61) H(8) 2.426 9_555
H(61) H(9) 3.405 9_555
H(61) H(45) 3.435 16_545
H(62) H(3) 3.490 9_555
H(62) H(4) 3.320 9_555
H(62) H(8) 2.757 9_555
H(62) H(31) 3.593 9_555
H(63) H(31) 3.188 9_555
H(65) C(12) 3.414 9_555
H(65) H(7) 3.075 9_555
H(65) H(8) 2.923 9_555
H(65) H(48) 3.311 5_555
H(66) C(29) 3.084 9_555
H(66) H(6) 3.348 9_555
H(66) H(8) 3.419 9_555
H(66) H(30) 2.943 9_555
H(66) H(31) 3.070 9_555
H(66) H(32) 2.726 9_555
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_3
_geom_torsion_site_symmetry_4
Cl(1) Zn(1) Cl(3) Zn(3) 152.82(2) . 12_554 12_554
Cl(3) Zn(1) Cl(1) Zn(2) 162.21(2) 12_554 . .
Cl(1) Zn(1) N(1) C(6) 129.1(2) . . .
Cl(1) Zn(1) N(1) C(9) -56.4(3) . . .
N(1) Zn(1) Cl(1) Zn(2) -75.70(8) . . .
Cl(1) Zn(1) N(2) C(1) 55.1(3) . . .
Cl(1) Zn(1) N(2) C(4) -133.0(2) . . .
N(2) Zn(1) Cl(1) Zn(2) 44.75(7) . . .
Cl(3) Zn(1) N(1) C(6) -110.4(2) 12_554 . .
Cl(3) Zn(1) N(1) C(9) 64.0(3) 12_554 . .
N(1) Zn(1) Cl(3) Zn(3) 23.11(8) . 12_554 12_554
Cl(3) Zn(1) N(2) C(1) -60.8(3) 12_554 . .
Cl(3) Zn(1) N(2) C(4) 111.2(2) 12_554 . .
N(2) Zn(1) Cl(3) Zn(3) -85.47(8) . 12_554 12_554
N(1) Zn(1) N(2) C(1) -174.2(3) . . .
N(1) Zn(1) N(2) C(4) -2.3(2) . . .
N(2) Zn(1) N(1) C(6) 2.6(2) . . .
N(2) Zn(1) N(1) C(9) 177.0(3) . . .
Cl(1) Zn(2) Cl(2) Zn(3) 161.13(2) . . .
Cl(2) Zn(2) Cl(1) Zn(1) 160.45(2) . . .
Cl(1) Zn(2) N(3) C(23) -118.1(2) . . .
Cl(1) Zn(2) N(3) C(26) 60.9(3) . . .
N(3) Zn(2) Cl(1) Zn(1) 37.32(8) . . .
Cl(1) Zn(2) N(4) C(18) -66.7(3) . . .
Cl(1) Zn(2) N(4) C(21) 111.5(2) . . .
N(4) Zn(2) Cl(1) Zn(1) -75.41(10) . . .
Cl(2) Zn(2) N(3) C(23) 129.7(2) . . .
Cl(2) Zn(2) N(3) C(26) -51.3(3) . . .
N(3) Zn(2) Cl(2) Zn(3) -80.78(7) . . .
Cl(2) Zn(2) N(4) C(18) 49.0(3) . . .
Cl(2) Zn(2) N(4) C(21) -132.8(2) . . .
N(4) Zn(2) Cl(2) Zn(3) 35.96(8) . . .
N(3) Zn(2) N(4) C(18) 175.0(3) . . .
N(3) Zn(2) N(4) C(21) -6.8(2) . . .
N(4) Zn(2) N(3) C(23) 4.9(2) . . .
N(4) Zn(2) N(3) C(26) -176.1(3) . . .
Cl(2) Zn(3) Cl(3) Zn(1) -156.42(3) . . 18_555
Cl(3) Zn(3) Cl(2) Zn(2) 153.65(2) . . .
Cl(2) Zn(3) N(5) C(40) -117.0(2) . . .
Cl(2) Zn(3) N(5) C(43) 57.1(3) . . .
N(5) Zn(3) Cl(2) Zn(2) 23.19(7) . . .
Cl(2) Zn(3) N(6) C(35) -58.9(3) . . .
Cl(2) Zn(3) N(6) C(38) 121.9(2) . . .
N(6) Zn(3) Cl(2) Zn(2) -89.24(10) . . .
Cl(3) Zn(3) N(5) C(40) 128.1(2) . . .
Cl(3) Zn(3) N(5) C(43) -57.8(3) . . .
N(5) Zn(3) Cl(3) Zn(1) -32.52(10) . . 18_555
Cl(3) Zn(3) N(6) C(35) 47.3(3) . . .
Cl(3) Zn(3) N(6) C(38) -131.9(2) . . .
N(6) Zn(3) Cl(3) Zn(1) 86.70(8) . . 18_555
N(5) Zn(3) N(6) C(35) 179.7(3) . . .
N(5) Zn(3) N(6) C(38) 0.5(2) . . .
N(6) Zn(3) N(5) C(40) 2.9(2) . . .
N(6) Zn(3) N(5) C(43) 177.0(3) . . .
Zn(1) N(1) C(6) C(5) -2.4(4) . . .
Zn(1) N(1) C(6) C(7) 176.0(2) . . .
Zn(1) N(1) C(9) C(8) -174.8(2) . . .
Zn(1) N(1) C(9) C(17) 3.1(5) . . .
C(6) N(1) C(9) C(8) 0.2(4) . . .
C(6) N(1) C(9) C(17) 178.0(3) . . .
C(9) N(1) C(6) C(5) -178.2(3) . . .
C(9) N(1) C(6) C(7) 0.3(3) . . .
Zn(1) N(2) C(1) C(2) 172.7(2) . . .
Zn(1) N(2) C(1) C(10) -7.7(5) . . .
Zn(1) N(2) C(4) C(3) -174.8(2) . . .
Zn(1) N(2) C(4) C(5) 1.8(4) . . .
C(1) N(2) C(4) C(3) -1.1(3) . . .
C(1) N(2) C(4) C(5) 175.5(3) . . .
C(4) N(2) C(1) C(2) 0.0(3) . . .
C(4) N(2) C(1) C(10) 179.7(3) . . .
Zn(2) N(3) C(23) C(22) -1.1(4) . . .
Zn(2) N(3) C(23) C(24) 178.9(2) . . .
Zn(2) N(3) C(26) C(25) -179.0(2) . . .
Zn(2) N(3) C(26) C(34) 0.7(5) . . .
C(23) N(3) C(26) C(25) 0.1(3) . . .
C(23) N(3) C(26) C(34) 179.8(3) . . .
C(26) N(3) C(23) C(22) 179.6(3) . . .
C(26) N(3) C(23) C(24) -0.3(3) . . .
Zn(2) N(4) C(18) C(19) 178.5(2) . . .
Zn(2) N(4) C(18) C(27) -1.3(5) . . .
Zn(2) N(4) C(21) C(20) -177.8(2) . . .
Zn(2) N(4) C(21) C(22) 5.2(5) . . .
C(18) N(4) C(21) C(20) 0.8(4) . . .
C(18) N(4) C(21) C(22) -176.2(3) . . .
C(21) N(4) C(18) C(19) 0.2(4) . . .
C(21) N(4) C(18) C(27) -179.6(3) . . .
Zn(3) N(5) C(40) C(39) -4.1(5) . . .
Zn(3) N(5) C(40) C(41) 175.0(2) . . .
Zn(3) N(5) C(43) C(42) -174.3(2) . . .
Zn(3) N(5) C(43) C(51) 5.7(5) . . .
C(40) N(5) C(43) C(42) 0.3(4) . . .
C(40) N(5) C(43) C(51) -179.7(3) . . .
C(43) N(5) C(40) C(39) -179.6(3) . . .
C(43) N(5) C(40) C(41) -0.5(4) . . .
Zn(3) N(6) C(35) C(36) -178.6(2) . . .
Zn(3) N(6) C(35) C(44) 2.0(6) . . .
Zn(3) N(6) C(38) C(37) 178.9(2) . . .
Zn(3) N(6) C(38) C(39) -3.2(4) . . .
C(35) N(6) C(38) C(37) -0.4(4) . . .
C(35) N(6) C(38) C(39) 177.4(3) . . .
C(38) N(6) C(35) C(36) 0.7(4) . . .
C(38) N(6) C(35) C(44) -178.7(3) . . .
N(2) C(1) C(2) C(3) 1.1(4) . . .
N(2) C(1) C(2) C(11) -174.6(3) . . .
C(10) C(1) C(2) C(3) -178.5(3) . . .
C(10) C(1) C(2) C(11) 5.8(5) . . .
C(1) C(2) C(3) C(4) -1.6(3) . . .
C(1) C(2) C(3) C(13) 179.1(3) . . .
C(1) C(2) C(11) C(12) 78.1(4) . . .
C(3) C(2) C(11) C(12) -96.5(4) . . .
C(11) C(2) C(3) C(4) 173.8(3) . . .
C(11) C(2) C(3) C(13) -5.5(6) . . .
C(2) C(3) C(4) N(2) 1.7(3) . . .
C(2) C(3) C(4) C(5) -174.7(3) . . .
C(13) C(3) C(4) N(2) -179.0(3) . . .
C(13) C(3) C(4) C(5) 4.6(5) . . .
N(2) C(4) C(5) C(6) -1.1(6) . . .
C(3) C(4) C(5) C(6) 174.8(3) . . .
C(4) C(5) C(6) N(1) 1.5(6) . . .
C(4) C(5) C(6) C(7) -176.7(3) . . .
N(1) C(6) C(7) C(8) -0.6(4) . . .
N(1) C(6) C(7) C(14) -179.8(3) . . .
C(5) C(6) C(7) C(8) 177.8(3) . . .
C(5) C(6) C(7) C(14) -1.4(6) . . .
C(6) C(7) C(8) C(9) 0.7(4) . . .
C(6) C(7) C(8) C(15) -177.7(3) . . .
C(14) C(7) C(8) C(9) 179.9(3) . . .
C(14) C(7) C(8) C(15) 1.5(6) . . .
C(7) C(8) C(9) N(1) -0.5(4) . . .
C(7) C(8) C(9) C(17) -178.2(3) . . .
C(7) C(8) C(15) C(16) -84.5(5) . . .
C(9) C(8) C(15) C(16) 97.4(4) . . .
C(15) C(8) C(9) N(1) 177.9(3) . . .
C(15) C(8) C(9) C(17) 0.3(6) . . .
N(4) C(18) C(19) C(20) -1.1(4) . . .
N(4) C(18) C(19) C(28) 178.0(3) . . .
C(27) C(18) C(19) C(20) 178.6(3) . . .
C(27) C(18) C(19) C(28) -2.3(6) . . .
C(18) C(19) C(20) C(21) 1.6(4) . . .
C(18) C(19) C(20) C(30) -178.0(3) . . .
C(18) C(19) C(28) C(29) 99.4(4) . . .
C(20) C(19) C(28) C(29) -81.6(5) . . .
C(28) C(19) C(20) C(21) -177.5(3) . . .
C(28) C(19) C(20) C(30) 3.0(7) . . .
C(19) C(20) C(21) N(4) -1.5(4) . . .
C(19) C(20) C(21) C(22) 175.4(3) . . .
C(30) C(20) C(21) N(4) 178.0(3) . . .
C(30) C(20) C(21) C(22) -5.0(6) . . .
N(4) C(21) C(22) C(23) 0.4(6) . . .
C(20) C(21) C(22) C(23) -176.1(3) . . .
C(21) C(22) C(23) N(3) -2.8(6) . . .
C(21) C(22) C(23) C(24) 177.2(4) . . .
N(3) C(23) C(24) C(25) 0.5(4) . . .
N(3) C(23) C(24) C(31) -176.1(3) . . .
C(22) C(23) C(24) C(25) -179.5(3) . . .
C(22) C(23) C(24) C(31) 3.9(6) . . .
C(23) C(24) C(25) C(26) -0.4(4) . . .
C(23) C(24) C(25) C(32) 179.4(4) . . .
C(31) C(24) C(25) C(26) 176.1(4) . . .
C(31) C(24) C(25) C(32) -4.1(7) . . .
C(24) C(25) C(26) N(3) 0.2(4) . . .
C(24) C(25) C(26) C(34) -179.5(3) . . .
C(24) C(25) C(32) C(33) -93.0(6) . . .
C(26) C(25) C(32) C(33) 86.8(6) . . .
C(32) C(25) C(26) N(3) -179.6(4) . . .
C(32) C(25) C(26) C(34) 0.7(7) . . .
N(6) C(35) C(36) C(37) -0.6(4) . . .
N(6) C(35) C(36) C(45) -177.0(4) . . .
C(44) C(35) C(36) C(37) 178.7(4) . . .
C(44) C(35) C(36) C(45) 2.4(7) . . .
C(35) C(36) C(37) C(38) 0.4(4) . . .
C(35) C(36) C(37) C(47) -179.1(3) . . .
C(35) C(36) C(45) C(46) 87.3(5) . . .
C(37) C(36) C(45) C(46) -88.2(5) . . .
C(45) C(36) C(37) C(38) 176.5(4) . . .
C(45) C(36) C(37) C(47) -2.9(7) . . .
C(36) C(37) C(38) N(6) 0.0(3) . . .
C(36) C(37) C(38) C(39) -177.7(3) . . .
C(47) C(37) C(38) N(6) 179.5(3) . . .
C(47) C(37) C(38) C(39) 1.8(6) . . .
N(6) C(38) C(39) C(40) 3.0(6) . . .
C(37) C(38) C(39) C(40) -179.6(3) . . .
C(38) C(39) C(40) N(5) 1.3(6) . . .
C(38) C(39) C(40) C(41) -177.6(3) . . .
N(5) C(40) C(41) C(42) 0.4(4) . . .
N(5) C(40) C(41) C(48) -179.0(3) . . .
C(39) C(40) C(41) C(42) 179.5(3) . . .
C(39) C(40) C(41) C(48) 0.1(5) . . .
C(40) C(41) C(42) C(43) -0.2(4) . . .
C(40) C(41) C(42) C(49) -178.8(4) . . .
C(48) C(41) C(42) C(43) 179.1(4) . . .
C(48) C(41) C(42) C(49) 0.6(7) . . .
C(41) C(42) C(43) N(5) -0.1(3) . . .
C(41) C(42) C(43) C(51) 180.0(2) . . .
C(41) C(42) C(49) C(50) -76.1(5) . . .
C(43) C(42) C(49) C(50) 105.6(4) . . .
C(49) C(42) C(43) N(5) 178.5(3) . . .
C(49) C(42) C(43) C(51) -1.5(6) . . .
