#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/45/1504514.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_1504514
loop_
_publ_author_name
'Maeda, Chihiro'
'Yamaguchi, Shigeru'
'Ikeda, Chusaku'
'Shinokubo, Hiroshi'
'Osuka, Atsuhiro'
_publ_section_title
;
 Dimeric assemblies from 1,2,3-triazole-appended Zn(II) porphyrins with
 control of NH-tautomerism in 1,2,3-triazole.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              549
_journal_page_last               552
_journal_paper_doi               10.1021/ol7028299
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C142 H158 N14 Zn2, 6(C H Cl3)'
_chemical_formula_sum            'C148 H164 Cl18 N14 Zn2'
_chemical_formula_weight         2907.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.686(5)
_cell_angle_beta                 99.037(5)
_cell_angle_gamma                91.849(5)
_cell_formula_units_Z            1
_cell_length_a                   13.959(5)
_cell_length_b                   14.301(5)
_cell_length_c                   18.276(5)
_cell_measurement_reflns_used    6112
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.20
_cell_volume                     3581(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18670
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.299
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         12393
_refine_ls_number_restraints     669
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1034P)²+18.7633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2463
_reflns_number_gt                10050
_reflns_number_total             12393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7028299-file002.cif
_cod_data_source_block           70528cmaeda
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1504514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0311(4) 0.9229(4) 0.5704(3) 0.0116(9) Uani 1 1 d U . .
C2 C -0.0019(4) 0.9586(4) 0.6478(3) 0.0139(10) Uani 1 1 d U . .
H2 H -0.0333 1.0027 0.6753 0.017 Uiso 1 1 calc R . .
C3 C 0.0798(4) 0.9152(4) 0.6725(3) 0.0158(11) Uani 1 1 d U . .
H3 H 0.1156 0.9241 0.7202 0.019 Uiso 1 1 calc R . .
C4 C 0.1008(4) 0.8527(4) 0.6111(3) 0.0131(10) Uani 1 1 d U . .
C5 C 0.1768(4) 0.7911(4) 0.6152(3) 0.0156(10) Uani 1 1 d U . .
C6 C 0.1945(4) 0.7255(4) 0.5569(3) 0.0162(10) Uani 1 1 d U . .
C7 C 0.2678(4) 0.6573(4) 0.5646(4) 0.0218(12) Uani 1 1 d U . .
H7 H 0.3108 0.6496 0.6076 0.026 Uiso 1 1 calc R . .
C8 C 0.2624(4) 0.6071(4) 0.4983(3) 0.0212(11) Uani 1 1 d U . .
H8 H 0.3006 0.5574 0.4866 0.025 Uiso 1 1 calc R . .
C9 C 0.1860(4) 0.6443(4) 0.4481(3) 0.0186(10) Uani 1 1 d U . .
C10 C 0.1580(4) 0.6124(4) 0.3728(3) 0.0193(11) Uani 1 1 d U . .
C11 C 0.0832(4) 0.6467(4) 0.3236(3) 0.0180(10) Uani 1 1 d U . .
C12 C 0.0576(5) 0.6144(4) 0.2461(4) 0.0229(12) Uani 1 1 d U . .
H12 H 0.0874 0.5679 0.2196 0.028 Uiso 1 1 calc R . .
C13 C -0.0185(4) 0.6646(4) 0.2185(4) 0.0213(12) Uani 1 1 d U . .
H13 H -0.0508 0.6592 0.1696 0.026 Uiso 1 1 calc R . .
C14 C -0.0393(4) 0.7279(4) 0.2800(3) 0.0176(10) Uani 1 1 d U . .
C15 C -0.1166(4) 0.7886(4) 0.2760(3) 0.0159(10) Uani 1 1 d U . .
C16 C -0.1431(4) 0.8431(4) 0.3367(3) 0.0148(10) Uani 1 1 d U . .
C17 C -0.2265(4) 0.8995(4) 0.3330(3) 0.0157(11) Uani 1 1 d U . .
H17 H -0.2715 0.9058 0.2907 0.019 Uiso 1 1 calc R . .
C18 C -0.2277(4) 0.9418(4) 0.4021(3) 0.0145(10) Uani 1 1 d U . .
H18 H -0.2737 0.9822 0.4166 0.017 Uiso 1 1 calc R . .
C19 C -0.1441(4) 0.9125(4) 0.4491(3) 0.0120(10) Uani 1 1 d U . .
C20 C -0.1147(4) 0.9462(4) 0.5245(3) 0.0109(10) Uani 1 1 d U . .
C21 C 0.2390(4) 0.7894(4) 0.6896(3) 0.0193(11) Uani 1 1 d U . .
C22 C 0.3238(4) 0.8465(4) 0.7087(3) 0.0182(11) Uani 1 1 d U . .
H22 H 0.3417 0.8856 0.6750 0.022 Uiso 1 1 calc R . .
C23 C 0.3824(4) 0.8457(4) 0.7783(3) 0.0212(11) Uani 1 1 d U A .
C24 C 0.3532(4) 0.7856(5) 0.8266(4) 0.0255(12) Uani 1 1 d U . .
H24 H 0.3918 0.7838 0.8727 0.031 Uiso 1 1 calc R . .
C25 C 0.2689(5) 0.7281(5) 0.8092(4) 0.0322(13) Uani 1 1 d U B .
C26 C 0.2130(5) 0.7310(5) 0.7395(4) 0.0278(13) Uani 1 1 d U . .
H26 H 0.1566 0.6927 0.7263 0.033 Uiso 1 1 calc R . .
C27 C 0.4758(5) 0.9087(5) 0.7986(4) 0.0266(12) Uani 1 1 d U . .
C28 C 0.5313(8) 0.9050(9) 0.8728(7) 0.035(2) Uani 0.599(8) 1 d PU A 1
H28A H 0.5507 0.8419 0.8783 0.053 Uiso 0.599(8) 1 calc PR A 1
H28B H 0.4917 0.9239 0.9097 0.053 Uiso 0.599(8) 1 calc PR A 1
H28C H 0.5879 0.9467 0.8794 0.053 Uiso 0.599(8) 1 calc PR A 1
C29 C 0.4511(8) 1.0143(8) 0.7872(7) 0.029(2) Uani 0.599(8) 1 d PU A 1
H29A H 0.4064 1.0353 0.8195 0.044 Uiso 0.599(8) 1 calc PR A 1
H29B H 0.4223 1.0179 0.7363 0.044 Uiso 0.599(8) 1 calc PR A 1
H29C H 0.5096 1.0536 0.7987 0.044 Uiso 0.599(8) 1 calc PR A 1
C30 C 0.5444(8) 0.8832(8) 0.7381(7) 0.030(2) Uani 0.599(8) 1 d PU A 1
H30A H 0.5089 0.8869 0.6891 0.045 Uiso 0.599(8) 1 calc PR A 1
H30B H 0.5659 0.8205 0.7420 0.045 Uiso 0.599(8) 1 calc PR A 1
H30C H 0.5997 0.9269 0.7467 0.045 Uiso 0.599(8) 1 calc PR A 1
C28T C 0.5618(12) 0.8409(13) 0.8196(10) 0.032(3) Uani 0.401(8) 1 d PU A 2
H28D H 0.5709 0.8013 0.7759 0.048 Uiso 0.401(8) 1 calc PR A 2
H28E H 0.5460 0.8026 0.8567 0.048 Uiso 0.401(8) 1 calc PR A 2
H28F H 0.6206 0.8780 0.8388 0.048 Uiso 0.401(8) 1 calc PR A 2
C30T C 0.4945(12) 0.9670(12) 0.7462(10) 0.032(3) Uani 0.401(8) 1 d PU A 2
H30D H 0.4430 1.0096 0.7383 0.047 Uiso 0.401(8) 1 calc PR A 2
H30E H 0.4986 0.9298 0.7002 0.047 Uiso 0.401(8) 1 calc PR A 2
H30F H 0.5549 1.0021 0.7637 0.047 Uiso 0.401(8) 1 calc PR A 2
C29T C 0.4727(12) 0.9650(12) 0.8789(10) 0.031(3) Uani 0.401(8) 1 d PU A 2
H29D H 0.5336 0.9992 0.8964 0.047 Uiso 0.401(8) 1 calc PR A 2
H29E H 0.4613 0.9211 0.9135 0.047 Uiso 0.401(8) 1 calc PR A 2
H29F H 0.4213 1.0081 0.8747 0.047 Uiso 0.401(8) 1 calc PR A 2
C31 C 0.2348(5) 0.6660(6) 0.8658(4) 0.0452(15) Uani 1 1 d DU . .
C32 C 0.3049(10) 0.6667(10) 0.9368(7) 0.046(3) Uani 0.607(11) 1 d PU B 3
H32A H 0.3222 0.7305 0.9573 0.069 Uiso 0.607(11) 1 calc PR B 3
H32B H 0.3622 0.6357 0.9269 0.069 Uiso 0.607(11) 1 calc PR B 3
H32C H 0.2753 0.6344 0.9717 0.069 Uiso 0.607(11) 1 calc PR B 3
C33 C 0.1471(8) 0.7166(9) 0.8939(7) 0.040(3) Uani 0.607(11) 1 d PDU B 3
H33A H 0.1200 0.6791 0.9271 0.059 Uiso 0.607(11) 1 calc PR B 3
H33B H 0.0983 0.7247 0.8520 0.059 Uiso 0.607(11) 1 calc PR B 3
H33C H 0.1693 0.7770 0.9198 0.059 Uiso 0.607(11) 1 calc PR B 3
C33T C 0.2195(15) 0.7044(14) 0.9241(11) 0.040(3) Uani 0.393(11) 1 d PU B 4
H33D H 0.1570 0.7313 0.9169 0.060 Uiso 0.393(11) 1 calc PR B 4
H33E H 0.2687 0.7532 0.9421 0.060 Uiso 0.393(11) 1 calc PR B 4
H33F H 0.2205 0.6593 0.9598 0.060 Uiso 0.393(11) 1 calc PR B 4
C32T C 0.3266(11) 0.6082(14) 0.8828(13) 0.055(4) Uani 0.393(11) 1 d PDU B 4
H32D H 0.3775 0.6473 0.9136 0.082 Uiso 0.393(11) 1 calc PR B 4
H32E H 0.3478 0.5860 0.8369 0.082 Uiso 0.393(11) 1 calc PRD B 4
H32F H 0.3113 0.5554 0.9083 0.082 Uiso 0.393(11) 1 calc PR B 4
C34 C 0.1863(6) 0.5750(5) 0.8256(4) 0.0386(17) Uani 1 1 d U B .
H34A H 0.1765 0.5322 0.8614 0.058 Uiso 1 1 calc R . .
H34B H 0.2269 0.5474 0.7924 0.058 Uiso 1 1 calc RD . .
H34C H 0.1248 0.5875 0.7977 0.058 Uiso 1 1 calc R . .
C35 C 0.2128(4) 0.5320(4) 0.3425(4) 0.0217(11) Uani 1 1 d U . .
C36 C 0.3100(5) 0.5448(4) 0.3389(4) 0.0236(12) Uani 1 1 d U . .
H36 H 0.3407 0.6040 0.3527 0.028 Uiso 1 1 calc R . .
C37 C 0.3633(5) 0.4696(4) 0.3146(4) 0.0255(11) Uani 1 1 d U . .
C38 C 0.3150(5) 0.3836(4) 0.2937(4) 0.0265(12) Uani 1 1 d U . .
H38 H 0.3498 0.3335 0.2773 0.032 Uiso 1 1 calc R . .
C39 C 0.2162(4) 0.3675(4) 0.2960(4) 0.0230(11) Uani 1 1 d U . .
C40 C 0.1658(4) 0.4447(4) 0.3207(4) 0.0221(11) Uani 1 1 d U . .
H40 H 0.0998 0.4371 0.3225 0.026 Uiso 1 1 calc R . .
C41 C 0.4738(5) 0.4867(5) 0.3159(4) 0.0292(13) Uani 1 1 d U . .
C42 C 0.5218(5) 0.5049(5) 0.3980(4) 0.0324(16) Uani 1 1 d U . .
H42A H 0.5906 0.5153 0.4007 0.049 Uiso 1 1 calc R . .
H42B H 0.5092 0.4512 0.4233 0.049 Uiso 1 1 calc R . .
H42C H 0.4956 0.5594 0.4211 0.049 Uiso 1 1 calc R . .
C43 C 0.5181(5) 0.4030(5) 0.2785(5) 0.0368(17) Uani 1 1 d U . .
H43A H 0.5120 0.3495 0.3057 0.055 Uiso 1 1 calc R . .
H43B H 0.5855 0.4177 0.2779 0.055 Uiso 1 1 calc R . .
H43C H 0.4848 0.3887 0.2283 0.055 Uiso 1 1 calc R . .
C44 C 0.4917(5) 0.5732(5) 0.2762(4) 0.0317(15) Uani 1 1 d U . .
H44A H 0.4705 0.6279 0.3029 0.048 Uiso 1 1 calc R . .
H44B H 0.4560 0.5647 0.2265 0.048 Uiso 1 1 calc R . .
H44C H 0.5597 0.5813 0.2744 0.048 Uiso 1 1 calc R . .
C45 C 0.1667(5) 0.2704(4) 0.2736(4) 0.0262(12) Uani 1 1 d U . .
C46 C 0.0574(5) 0.2697(5) 0.2766(5) 0.0369(17) Uani 1 1 d U . .
H46A H 0.0475 0.2854 0.3271 0.055 Uiso 1 1 calc R . .
H46B H 0.0286 0.2082 0.2587 0.055 Uiso 1 1 calc R . .
H46C H 0.0277 0.3150 0.2459 0.055 Uiso 1 1 calc R . .
C47 C 0.1796(6) 0.2349(5) 0.1935(4) 0.0391(17) Uani 1 1 d U . .
H47A H 0.1505 0.1725 0.1807 0.059 Uiso 1 1 calc R . .
H47B H 0.2476 0.2340 0.1903 0.059 Uiso 1 1 calc R . .
H47C H 0.1488 0.2761 0.1596 0.059 Uiso 1 1 calc R . .
C48 C 0.2121(5) 0.2013(5) 0.3259(4) 0.0314(15) Uani 1 1 d U . .
H48A H 0.1989 0.2189 0.3753 0.047 Uiso 1 1 calc R . .
H48B H 0.2810 0.2025 0.3266 0.047 Uiso 1 1 calc R . .
H48C H 0.1848 0.1390 0.3088 0.047 Uiso 1 1 calc R . .
C49 C -0.1762(4) 0.7984(4) 0.2019(3) 0.0206(11) Uani 1 1 d U . .
C50 C -0.1494(4) 0.8682(4) 0.1612(3) 0.0216(12) Uani 1 1 d U . .
H50 H -0.0925 0.9047 0.1787 0.026 Uiso 1 1 calc R . .
C51 C -0.2059(5) 0.8853(5) 0.0944(3) 0.0234(11) Uani 1 1 d U . .
C52 C -0.2906(5) 0.8288(5) 0.0710(4) 0.0305(13) Uani 1 1 d U C .
H52 H -0.3307 0.8401 0.0274 0.037 Uiso 1 1 calc R . .
C53 C -0.3173(6) 0.7574(6) 0.1093(4) 0.0407(13) Uani 1 1 d U . .
C54 C -0.2597(5) 0.7423(5) 0.1763(4) 0.0348(14) Uani 1 1 d U C .
H54 H -0.2773 0.6948 0.2035 0.042 Uiso 1 1 calc R . .
C55 C -0.1784(5) 0.9605(5) 0.0466(4) 0.0321(14) Uani 1 1 d U . .
C56 C -0.0884(6) 1.0193(6) 0.0837(5) 0.052(2) Uani 1 1 d U . .
H56A H -0.1003 1.0512 0.1299 0.079 Uiso 1 1 calc R . .
H56B H -0.0730 1.0648 0.0516 0.079 Uiso 1 1 calc R . .
H56C H -0.0350 0.9792 0.0932 0.079 Uiso 1 1 calc R . .
C57 C -0.1617(6) 0.9125(6) -0.0278(4) 0.0452(19) Uani 1 1 d U . .
H57A H -0.1095 0.8707 -0.0199 0.068 Uiso 1 1 calc R . .
H57B H -0.1453 0.9590 -0.0587 0.068 Uiso 1 1 calc R . .
H57C H -0.2198 0.8772 -0.0518 0.068 Uiso 1 1 calc R . .
C58 C -0.2615(6) 1.0265(5) 0.0330(5) 0.0418(19) Uani 1 1 d U . .
H58A H -0.3190 0.9910 0.0081 0.063 Uiso 1 1 calc R . .
H58B H -0.2445 1.0734 0.0026 0.063 Uiso 1 1 calc R . .
H58C H -0.2735 1.0565 0.0798 0.063 Uiso 1 1 calc R . .
C59 C -0.4016(9) 0.6844(10) 0.0758(7) 0.0372(18) Uani 0.625(8) 1 d PU C 5
C60 C -0.4243(10) 0.6780(10) -0.0087(7) 0.048(3) Uani 0.625(8) 1 d PU C 5
H60A H -0.3666 0.6637 -0.0293 0.072 Uiso 0.625(8) 1 calc PR C 5
H60B H -0.4469 0.7371 -0.0236 0.072 Uiso 0.625(8) 1 calc PR C 5
H60C H -0.4737 0.6293 -0.0267 0.072 Uiso 0.625(8) 1 calc PR C 5
C61 C -0.3867(9) 0.5836(9) 0.0946(7) 0.038(3) Uani 0.625(8) 1 d PU C 5
H61A H -0.3360 0.5577 0.0701 0.057 Uiso 0.625(8) 1 calc PR C 5
H61B H -0.4459 0.5462 0.0780 0.057 Uiso 0.625(8) 1 calc PR C 5
H61C H -0.3688 0.5836 0.1475 0.057 Uiso 0.625(8) 1 calc PR C 5
C62 C -0.4840(10) 0.7236(9) 0.1111(7) 0.038(2) Uani 0.625(8) 1 d PU C 5
H62A H -0.5427 0.6867 0.0913 0.056 Uiso 0.625(8) 1 calc PR C 5
H62B H -0.4921 0.7875 0.1004 0.056 Uiso 0.625(8) 1 calc PR C 5
H62C H -0.4700 0.7216 0.1640 0.056 Uiso 0.625(8) 1 calc PR C 5
C59T C -0.4358(18) 0.7314(18) 0.0998(13) 0.038(2) Uani 0.375(8) 1 d PU C 6
C60T C -0.4991(13) 0.7690(14) 0.0352(11) 0.037(3) Uani 0.375(8) 1 d PU C 6
H60D H -0.4754 0.7495 -0.0103 0.056 Uiso 0.375(8) 1 calc PR C 6
H60E H -0.4971 0.8365 0.0429 0.056 Uiso 0.375(8) 1 calc PR C 6
H60F H -0.5647 0.7448 0.0319 0.056 Uiso 0.375(8) 1 calc PR C 6
C61T C -0.4331(16) 0.6272(16) 0.0911(12) 0.039(3) Uani 0.375(8) 1 d PU C 6
H61D H -0.4981 0.6000 0.0836 0.059 Uiso 0.375(8) 1 calc PR C 6
H61E H -0.3967 0.6066 0.1352 0.059 Uiso 0.375(8) 1 calc PR C 6
H61F H -0.4026 0.6075 0.0489 0.059 Uiso 0.375(8) 1 calc PR C 6
C62T C -0.4882(13) 0.7594(14) 0.1669(11) 0.033(3) Uani 0.375(8) 1 d PU C 6
H62D H -0.5516 0.7286 0.1584 0.049 Uiso 0.375(8) 1 calc PR C 6
H62E H -0.4941 0.8263 0.1723 0.049 Uiso 0.375(8) 1 calc PR C 6
H62F H -0.4512 0.7406 0.2115 0.049 Uiso 0.375(8) 1 calc PR C 6
C63 C 0.1803(4) 0.9898(4) 0.4411(3) 0.0136(10) Uani 1 1 d U . .
C64 C 0.2734(4) 1.0048(4) 0.4293(3) 0.0168(11) Uani 1 1 d U . .
H64 H 0.3123 1.0598 0.4421 0.020 Uiso 1 1 calc R . .
C65 C 0.3891(4) 0.8992(5) 0.3718(4) 0.0246(12) Uani 1 1 d U . .
H65A H 0.4237 0.9568 0.3651 0.030 Uiso 1 1 calc R . .
H65B H 0.3761 0.8614 0.3239 0.030 Uiso 1 1 calc R . .
C66 C 0.4536(4) 0.8463(4) 0.4259(4) 0.0239(11) Uani 1 1 d U . .
C67 C 0.5437(4) 0.8239(4) 0.4094(4) 0.0246(12) Uani 1 1 d U . .
H67 H 0.5632 0.8432 0.3666 0.030 Uiso 1 1 calc R . .
C68 C 0.6055(5) 0.7733(5) 0.4553(4) 0.0328(14) Uani 1 1 d U . .
H68 H 0.6660 0.7587 0.4433 0.039 Uiso 1 1 calc R . .
C69 C 0.5781(5) 0.7449(5) 0.5181(4) 0.0338(14) Uani 1 1 d U . .
H69 H 0.6193 0.7101 0.5488 0.041 Uiso 1 1 calc R . .
C70 C 0.4892(5) 0.7678(5) 0.5359(4) 0.0362(14) Uani 1 1 d U . .
H70 H 0.4707 0.7497 0.5793 0.043 Uiso 1 1 calc R . .
C71 C 0.4269(5) 0.8179(5) 0.4891(4) 0.0323(13) Uani 1 1 d U . .
H71 H 0.3663 0.8322 0.5011 0.039 Uiso 1 1 calc R . .
N1 N 0.0342(3) 0.8604(3) 0.5486(2) 0.0104(9) Uani 1 1 d U . .
N2 N 0.1450(3) 0.7155(3) 0.4861(3) 0.0138(9) Uani 1 1 d U . .
N3 N 0.0235(3) 0.7162(3) 0.3438(3) 0.0148(9) Uani 1 1 d U . .
N4 N -0.0937(3) 0.8518(3) 0.4087(3) 0.0125(9) Uani 1 1 d U . .
N5 N 0.1526(3) 0.8990(3) 0.4137(3) 0.0140(9) Uani 1 1 d U . .
N6 N 0.2240(3) 0.8587(3) 0.3845(3) 0.0168(9) Uani 1 1 d U . .
N7 N 0.2969(3) 0.9229(3) 0.3949(3) 0.0188(9) Uani 1 1 d U . .
Zn1 Zn 0.04252(4) 0.80407(4) 0.44212(3) 0.00954(18) Uani 1 1 d . . .
Cl5S Cl 0.92822(14) 0.48224(16) 0.40620(12) 0.0476(5) Uani 1 1 d . . .
Cl1S Cl 0.09530(19) 0.79445(18) 0.09592(12) 0.0623(7) Uani 1 1 d . . .
Cl2S Cl 0.1829(2) 0.93920(16) 0.21117(12) 0.0620(7) Uani 1 1 d . . .
Cl4S Cl 0.76257(16) 0.58512(17) 0.34878(13) 0.0547(6) Uani 1 1 d . . .
Cl3S Cl 0.2811(2) 0.7694(3) 0.1840(2) 0.1212(16) Uani 1 1 d . . .
C1S C 0.1682(6) 0.8176(6) 0.1840(5) 0.049(2) Uani 1 1 d . . .
H1S H 0.1357 0.7884 0.2204 0.059 Uiso 1 1 calc R . .
C2S C 0.8720(6) 0.5901(6) 0.4118(5) 0.0419(19) Uani 1 1 d . . .
H2S H 0.9158 0.6383 0.3985 0.050 Uiso 1 1 calc R . .
Cl6S Cl 0.85029(17) 0.62313(16) 0.50279(12) 0.0515(5) Uani 1 1 d . . .
Cl7S Cl 0.8396(3) 0.6328(3) 1.0093(2) 0.1188(14) Uani 1 1 d . . .
Cl9S Cl 0.9655(4) 0.5598(3) 0.9163(2) 0.1260(15) Uani 1 1 d U . .
Cl8S Cl 0.7641(3) 0.5018(4) 0.8830(2) 0.1430(19) Uani 1 1 d . . .
C3S C 0.8649(12) 0.5425(12) 0.9458(8) 0.122(4) Uani 1 1 d U . .
H3S H 0.8779 0.4901 0.9762 0.146 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_3
N1 C1 C20 124.5(5) .
N1 C1 C2 110.1(4) .
C20 C1 C2 125.3(5) .
C3 C2 C1 106.5(5) .
C3 C2 H2 126.7 .
C1 C2 H2 126.7 .
C2 C3 C4 107.2(5) .
C2 C3 H3 126.4 .
C4 C3 H3 126.4 .
N1 C4 C5 125.0(5) .
N1 C4 C3 110.3(5) .
C5 C4 C3 124.8(5) .
C4 C5 C6 125.3(5) .
C4 C5 C21 117.1(5) .
C6 C5 C21 117.4(5) .
N2 C6 C5 125.9(5) .
N2 C6 C7 109.9(5) .
C5 C6 C7 124.1(5) .
C8 C7 C6 107.1(5) .
C8 C7 H7 126.5 .
C6 C7 H7 126.5 .
C7 C8 C9 107.2(5) .
C7 C8 H8 126.4 .
C9 C8 H8 126.4 .
N2 C9 C10 125.3(5) .
N2 C9 C8 109.3(5) .
C10 C9 C8 125.4(5) .
C9 C10 C11 126.3(5) .
C9 C10 C35 116.4(5) .
C11 C10 C35 117.4(5) .
N3 C11 C10 124.2(5) .
N3 C11 C12 110.7(5) .
C10 C11 C12 125.2(5) .
C13 C12 C11 106.9(5) .
C13 C12 H12 126.5 .
C11 C12 H12 126.5 .
C12 C13 C14 106.5(5) .
C12 C13 H13 126.7 .
C14 C13 H13 126.7 .
N3 C14 C15 124.8(5) .
N3 C14 C13 110.4(5) .
C15 C14 C13 124.7(5) .
C16 C15 C14 125.0(5) .
C16 C15 C49 115.8(5) .
C14 C15 C49 119.1(5) .
N4 C16 C15 125.9(5) .
N4 C16 C17 109.5(5) .
C15 C16 C17 124.6(5) .
C18 C17 C16 107.4(5) .
C18 C17 H17 126.3 .
C16 C17 H17 126.3 .
C17 C18 C19 106.9(5) .
C17 C18 H18 126.6 .
C19 C18 H18 126.6 .
N4 C19 C20 124.8(5) .
N4 C19 C18 110.2(5) .
C20 C19 C18 124.9(5) .
C1 C20 C19 126.1(5) .
C1 C20 C63 117.0(5) 2_576
C19 C20 C63 116.8(4) 2_576
C26 C21 C22 119.5(5) .
C26 C21 C5 120.2(5) .
C22 C21 C5 120.3(5) .
C21 C22 C23 120.7(6) .
C21 C22 H22 119.6 .
C23 C22 H22 119.6 .
C24 C23 C22 117.6(6) .
C24 C23 C27 122.2(5) .
C22 C23 C27 120.2(6) .
C23 C24 C25 123.0(6) .
C23 C24 H24 118.5 .
C25 C24 H24 118.5 .
C24 C25 C26 117.5(6) .
C24 C25 C31 121.9(6) .
C26 C25 C31 120.4(6) .
C21 C26 C25 121.6(6) .
C21 C26 H26 119.2 .
C25 C26 H26 119.2 .
C30T C27 C28 127.2(10) .
C30T C27 C23 116.1(9) .
C28 C27 C23 116.6(7) .
C30T C27 C29 47.3(9) .
C28 C27 C29 109.5(8) .
C23 C27 C29 109.3(6) .
C30T C27 C28T 112.6(11) .
C28 C27 C28T 54.2(9) .
C23 C27 C28T 106.5(8) .
C29 C27 C28T 144.1(9) .
C30T C27 C30 56.1(9) .
C28 C27 C30 108.9(8) .
C23 C27 C30 108.6(6) .
C29 C27 C30 103.0(7) .
C28T C27 C30 62.2(8) .
C30T C27 C29T 112.9(11) .
C28 C27 C29T 46.2(8) .
C23 C27 C29T 107.0(8) .
C29 C27 C29T 71.5(8) .
C28T C27 C29T 100.5(10) .
C30 C27 C29T 143.7(9) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
C27 C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
C27 C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
C27 C30 H30C 109.5 .
C27 C28T H28D 109.5 .
C27 C28T H28E 109.5 .
H28D C28T H28E 109.5 .
C27 C28T H28F 109.5 .
H28D C28T H28F 109.5 .
H28E C28T H28F 109.5 .
C27 C30T H30D 109.5 .
C27 C30T H30E 109.5 .
H30D C30T H30E 109.5 .
C27 C30T H30F 109.5 .
H30D C30T H30F 109.5 .
H30E C30T H30F 109.5 .
C27 C29T H29D 109.5 .
C27 C29T H29E 109.5 .
H29D C29T H29E 109.5 .
C27 C29T H29F 109.5 .
H29D C29T H29F 109.5 .
H29E C29T H29F 109.5 .
C33T C31 C32 57.4(11) .
C33T C31 C34 126.6(12) .
C32 C31 C34 121.1(8) .
C33T C31 C25 117.9(11) .
C32 C31 C25 114.2(7) .
C34 C31 C25 110.0(6) .
C33T C31 C32T 107.5(14) .
C32 C31 C32T 50.8(10) .
C34 C31 C32T 85.7(9) .
C25 C31 C32T 99.5(10) .
C33T C31 C33 44.3(11) .
C32 C31 C33 101.6(9) .
C34 C31 C33 102.0(7) .
C25 C31 C33 105.6(7) .
C32T C31 C33 149.1(11) .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
C31 C32 H32C 109.5 .
C31 C33 H33A 109.5 .
C31 C33 H33B 109.5 .
C31 C33 H33C 109.5 .
C31 C33T H33D 109.5 .
C31 C33T H33E 109.5 .
C31 C33T H33F 109.5 .
C31 C32T H32D 109.5 .
C31 C32T H32E 109.5 .
C31 C32T H32F 109.5 .
C31 C34 H34A 109.5 .
C31 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C31 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C36 C35 C40 120.2(6) .
C36 C35 C10 120.0(6) .
C40 C35 C10 119.8(5) .
C35 C36 C37 120.8(6) .
C35 C36 H36 119.6 .
C37 C36 H36 119.6 .
C38 C37 C36 117.9(6) .
C38 C37 C41 123.6(5) .
C36 C37 C41 118.5(6) .
C37 C38 C39 123.3(6) .
C37 C38 H38 118.4 .
C39 C38 H38 118.4 .
C38 C39 C40 116.9(6) .
C38 C39 C45 121.2(5) .
C40 C39 C45 122.0(6) .
C35 C40 C39 121.0(6) .
C35 C40 H40 119.5 .
C39 C40 H40 119.5 .
C43 C41 C44 108.9(6) .
C43 C41 C42 109.5(6) .
C44 C41 C42 109.3(6) .
C43 C41 C37 112.0(6) .
C44 C41 C37 109.7(5) .
C42 C41 C37 107.4(6) .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C41 C44 H44A 109.5 .
C41 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C41 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C39 C45 C48 109.8(5) .
C39 C45 C46 112.5(5) .
C48 C45 C46 107.9(6) .
C39 C45 C47 110.2(6) .
C48 C45 C47 108.4(5) .
C46 C45 C47 107.9(6) .
C45 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C45 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C45 C47 H47A 109.5 .
C45 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C45 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C45 C48 H48A 109.5 .
C45 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C45 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C50 C49 C54 120.3(6) .
C50 C49 C15 118.6(5) .
C54 C49 C15 120.9(6) .
C49 C50 C51 121.2(6) .
C49 C50 H50 119.4 .
C51 C50 H50 119.4 .
C52 C51 C50 116.9(6) .
C52 C51 C55 119.9(6) .
C50 C51 C55 123.2(6) .
C53 C52 C51 122.9(6) .
C53 C52 H52 118.6 .
C51 C52 H52 118.6 .
C52 C53 C54 119.0(6) .
C52 C53 C59 122.0(7) .
C54 C53 C59 118.5(7) .
C52 C53 C59T 116.0(9) .
C54 C53 C59T 117.8(9) .
C59 C53 C59T 34.1(9) .
C49 C54 C53 119.6(6) .
C49 C54 H54 120.2 .
C53 C54 H54 120.2 .
C56 C55 C57 110.0(7) .
C56 C55 C58 107.9(6) .
C57 C55 C58 108.7(6) .
C56 C55 C51 112.1(6) .
C57 C55 C51 108.6(6) .
C58 C55 C51 109.5(6) .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C55 C57 H57A 109.5 .
C55 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C55 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C55 C58 H58A 109.5 .
C55 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C55 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C62 C59 C60 111.5(10) .
C62 C59 C61 109.6(11) .
C60 C59 C61 105.7(11) .
C62 C59 C53 101.5(11) .
C60 C59 C53 112.9(10) .
C61 C59 C53 115.7(9) .
C61T C59T C60T 112.8(18) .
C61T C59T C62T 107.6(19) .
C60T C59T C62T 103(2) .
C61T C59T C53 98.6(18) .
C60T C59T C53 116.4(17) .
C62T C59T C53 118.1(15) .
C64 C63 N5 107.0(5) .
C64 C63 C20 130.6(5) 2_576
N5 C63 C20 122.4(5) 2_576
N7 C64 C63 105.3(5) .
N7 C64 H64 127.3 .
C63 C64 H64 127.3 .
N7 C65 C66 114.2(5) .
N7 C65 H65A 108.7 .
C66 C65 H65A 108.7 .
N7 C65 H65B 108.7 .
C66 C65 H65B 108.7 .
H65A C65 H65B 107.6 .
C71 C66 C67 118.4(6) .
C71 C66 C65 123.6(6) .
C67 C66 C65 117.9(6) .
C68 C67 C66 121.1(7) .
C68 C67 H67 119.4 .
C66 C67 H67 119.4 .
C69 C68 C67 120.1(6) .
C69 C68 H68 120.0 .
C67 C68 H68 120.0 .
C68 C69 C70 119.6(6) .
C68 C69 H69 120.2 .
C70 C69 H69 120.2 .
C69 C70 C71 120.1(7) .
C69 C70 H70 119.9 .
C71 C70 H70 119.9 .
C66 C71 C70 120.7(7) .
C66 C71 H71 119.7 .
C70 C71 H71 119.7 .
C4 N1 C1 105.8(4) .
C4 N1 Zn1 126.3(4) .
C1 N1 Zn1 127.3(3) .
C6 N2 C9 106.5(4) .
C6 N2 Zn1 125.8(4) .
C9 N2 Zn1 127.1(4) .
C14 N3 C11 105.5(5) .
C14 N3 Zn1 126.2(4) .
C11 N3 Zn1 127.1(4) .
C19 N4 C16 106.0(4) .
C19 N4 Zn1 127.2(4) .
C16 N4 Zn1 125.7(4) .
N6 N5 C63 109.8(5) .
N6 N5 Zn1 116.0(4) .
C63 N5 Zn1 130.5(4) .
N5 N6 N7 106.1(4) .
N6 N7 C64 111.7(5) .
N6 N7 C65 120.0(5) .
C64 N7 C65 128.3(5) .
N1 Zn1 N2 88.74(18) .
N1 Zn1 N4 88.35(17) .
N2 Zn1 N4 157.76(19) .
N1 Zn1 N3 162.49(18) .
N2 Zn1 N3 88.28(18) .
N4 Zn1 N3 87.90(18) .
N1 Zn1 N5 100.73(18) .
N2 Zn1 N5 92.43(18) .
N4 Zn1 N5 109.77(17) .
N3 Zn1 N5 96.64(18) .
Cl3S C1S Cl2S 110.1(5) .
Cl3S C1S Cl1S 110.9(5) .
Cl2S C1S Cl1S 110.8(5) .
Cl3S C1S H1S 108.3 .
Cl2S C1S H1S 108.3 .
Cl1S C1S H1S 108.3 .
Cl5S C2S Cl4S 111.0(4) .
Cl5S C2S Cl6S 111.2(5) .
Cl4S C2S Cl6S 109.9(4) .
Cl5S C2S H2S 108.2 .
Cl4S C2S H2S 108.2 .
Cl6S C2S H2S 108.2 .
Cl9S C3S Cl8S 119.0(9) .
Cl9S C3S Cl7S 113.4(11) .
Cl8S C3S Cl7S 112.3(9) .
Cl9S C3S H3S 103.2 .
Cl8S C3S H3S 103.2 .
Cl7S C3S H3S 103.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.372(7) .
C1 C20 1.397(7) .
C1 C2 1.447(8) .
C2 C3 1.352(8) .
C2 H2 0.9300 .
C3 C4 1.437(8) .
C3 H3 0.9300 .
C4 N1 1.371(7) .
C4 C5 1.398(7) .
C5 C6 1.405(8) .
C5 C21 1.496(8) .
C6 N2 1.360(7) .
C6 C7 1.437(8) .
C7 C8 1.337(9) .
C7 H7 0.9300 .
C8 C9 1.445(8) .
C8 H8 0.9300 .
C9 N2 1.367(7) .
C9 C10 1.397(9) .
C10 C11 1.402(8) .
C10 C35 1.509(8) .
C11 N3 1.377(7) .
C11 C12 1.431(8) .
C12 C13 1.361(9) .
C12 H12 0.9300 .
C13 C14 1.444(8) .
C13 H13 0.9300 .
C14 N3 1.373(7) .
C14 C15 1.404(8) .
C15 C16 1.397(8) .
C15 C49 1.496(8) .
C16 N4 1.378(7) .
C16 C17 1.435(8) .
C17 C18 1.347(8) .
C17 H17 0.9300 .
C18 C19 1.436(7) .
C18 H18 0.9300 .
C19 N4 1.366(7) .
C19 C20 1.407(8) .
C20 C63 1.481(7) 2_576
C21 C26 1.377(9) .
C21 C22 1.394(8) .
C22 C23 1.401(8) .
C22 H22 0.9300 .
C23 C24 1.386(9) .
C23 C27 1.535(9) .
C24 C25 1.389(9) .
C24 H24 0.9300 .
C25 C26 1.390(9) .
C25 C31 1.549(10) .
C26 H26 0.9300 .
C27 C30T 1.379(19) .
C27 C28 1.459(13) .
C27 C29 1.586(13) .
C27 C28T 1.592(17) .
C27 C30 1.597(13) .
C27 C29T 1.610(19) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C28T H28D 0.9600 .
C28T H28E 0.9600 .
C28T H28F 0.9600 .
C30T H30D 0.9600 .
C30T H30E 0.9600 .
C30T H30F 0.9600 .
C29T H29D 0.9600 .
C29T H29E 0.9600 .
C29T H29F 0.9600 .
C31 C33T 1.20(2) .
C31 C32 1.495(13) .
C31 C34 1.513(11) .
C31 C32T 1.555(10) .
C31 C33 1.571(9) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C33T H33D 0.9600 .
C33T H33E 0.9600 .
C33T H33F 0.9600 .
C32T H32D 0.9600 .
C32T H32E 0.9600 .
C32T H32F 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.376(9) .
C35 C40 1.384(9) .
C36 C37 1.403(8) .
C36 H36 0.9300 .
C37 C38 1.373(9) .
C37 C41 1.550(9) .
C38 C39 1.400(9) .
C38 H38 0.9300 .
C39 C40 1.403(8) .
C39 C45 1.519(9) .
C40 H40 0.9300 .
C41 C43 1.518(9) .
C41 C44 1.526(10) .
C41 C42 1.537(10) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C48 1.527(9) .
C45 C46 1.536(9) .
C45 C47 1.541(10) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.379(9) .
C49 C54 1.385(9) .
C50 C51 1.394(8) .
C50 H50 0.9300 .
C51 C52 1.394(9) .
C51 C55 1.528(9) .
C52 C53 1.369(10) .
C52 H52 0.9300 .
C53 C54 1.394(9) .
C53 C59 1.555(13) .
C53 C59T 1.66(3) .
C54 H54 0.9300 .
C55 C56 1.515(10) .
C55 C57 1.516(11) .
C55 C58 1.525(10) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 C62 1.50(2) .
C59 C60 1.520(17) .
C59 C61 1.529(18) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C59T C61T 1.49(3) .
C59T C60T 1.51(3) .
C59T C62T 1.55(3) .
C60T H60D 0.9600 .
C60T H60E 0.9600 .
C60T H60F 0.9600 .
C61T H61D 0.9600 .
C61T H61E 0.9600 .
C61T H61F 0.9600 .
C62T H62D 0.9600 .
C62T H62E 0.9600 .
C62T H62F 0.9600 .
C63 C64 1.364(8) .
C63 N5 1.365(7) .
C63 C20 1.481(7) 2_576
C64 N7 1.348(8) .
C64 H64 0.9300 .
C65 N7 1.456(7) .
C65 C66 1.506(8) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C71 1.364(10) .
C66 C67 1.380(8) .
C67 C68 1.379(9) .
C67 H67 0.9300 .
C68 C69 1.361(11) .
C68 H68 0.9300 .
C69 C70 1.372(10) .
C69 H69 0.9300 .
C70 C71 1.389(9) .
C70 H70 0.9300 .
C71 H71 0.9300 .
N1 Zn1 2.053(5) .
N2 Zn1 2.062(4) .
N3 Zn1 2.064(5) .
N4 Zn1 2.063(4) .
N5 N6 1.324(6) .
N5 Zn1 2.175(5) .
N6 N7 1.326(7) .
Cl5S C2S 1.754(8) .
Cl1S C1S 1.759(9) .
Cl2S C1S 1.757(9) .
Cl4S C2S 1.758(8) .
Cl3S C1S 1.740(9) .
C1S H1S 0.9800 .
C2S Cl6S 1.759(8) .
C2S H2S 0.9800 .
Cl7S C3S 1.733(13) .
Cl9S C3S 1.601(17) .
Cl8S C3S 1.716(16) .
C3S H3S 0.9800 .
