#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:38:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179120 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308290.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_4308290
loop_
_publ_author_name
'Shigeki Mori'
'Soji Shimizu'
'Ji-Young Shin'
'Atsuhiro Osuka'
_publ_section_title
;
Group 12 Metal Complexes of [26]Hexaphyrin(1.1.1.1.1.1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4374
_journal_page_last               4376
_journal_paper_doi               10.1021/ic7004216
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C74 H25 Cl F30 N10 O3 Zn2'
_chemical_formula_weight         1838.23
_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                97.110(4)
_cell_angle_beta                 97.185(4)
_cell_angle_gamma                110.593(3)
_cell_formula_units_Z            2
_cell_length_a                   12.159(3)
_cell_length_b                   14.350(3)
_cell_length_c                   22.245(5)
_cell_measurement_reflns_used    6867
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.63
_cell_volume                     3545.5(14)
_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      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40463
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.366
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         15975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0543
_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)+(0.0991P)²+5.6197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                12841
_reflns_number_total             15975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7004216-file004.cif
_cod_data_source_block           60501mo
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308290
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 1.0292(3) 0.2649(2) 0.32378(15) 0.0210(6) Uani 1 1 d . . .
C2 C 1.0292(3) 0.1701(3) 0.33891(15) 0.0240(7) Uani 1 1 d . . .
H2 H 1.0233 0.1492 0.3776 0.029 Uiso 1 1 calc R . .
C3 C 1.0394(3) 0.1172(3) 0.28673(16) 0.0251(7) Uani 1 1 d . . .
H3 H 1.0411 0.0510 0.2817 0.030 Uiso 1 1 calc R . .
C4 C 1.0473(3) 0.1792(3) 0.24007(15) 0.0228(6) Uani 1 1 d . . .
C5 C 1.0604(3) 0.1537(3) 0.18021(15) 0.0249(7) Uani 1 1 d . . .
C6 C 1.0830(3) 0.2164(3) 0.13531(15) 0.0254(7) Uani 1 1 d . . .
C7 C 1.1127(4) 0.1922(3) 0.07700(16) 0.0299(7) Uani 1 1 d . . .
H7 H 1.1111 0.1283 0.0585 0.036 Uiso 1 1 calc R . .
C8 C 1.1438(4) 0.2785(3) 0.05307(16) 0.0315(8) Uani 1 1 d . . .
H8 H 1.1694 0.2869 0.0148 0.038 Uiso 1 1 calc R . .
C9 C 1.1308(3) 0.3541(3) 0.09634(15) 0.0245(7) Uani 1 1 d . . .
C10 C 1.1660(3) 0.4588(3) 0.09254(15) 0.0223(6) Uani 1 1 d . . .
C11 C 1.1670(3) 0.5341(2) 0.13746(15) 0.0221(6) Uani 1 1 d . . .
C12 C 1.2159(3) 0.6425(3) 0.14195(16) 0.0236(6) Uani 1 1 d . . .
H12 H 1.2534 0.6783 0.1123 0.028 Uiso 1 1 calc R . .
C13 C 1.1982(3) 0.6836(2) 0.19645(15) 0.0225(6) Uani 1 1 d . . .
H13 H 1.2222 0.7536 0.2129 0.027 Uiso 1 1 calc R . .
C14 C 1.1354(3) 0.5990(2) 0.22423(15) 0.0197(6) Uani 1 1 d . . .
C15 C 1.0778(3) 0.5942(2) 0.28149(15) 0.0205(6) Uani 1 1 d . . .
C16 C 0.9855(3) 0.6423(2) 0.26959(14) 0.0188(6) Uani 1 1 d . . .
C17 C 0.9947(3) 0.7402(2) 0.25685(15) 0.0220(6) Uani 1 1 d . . .
H17 H 1.0662 0.7954 0.2566 0.026 Uiso 1 1 calc R . .
C18 C 0.8822(3) 0.7387(2) 0.24524(15) 0.0231(6) Uani 1 1 d . . .
H18 H 0.8595 0.7929 0.2356 0.028 Uiso 1 1 calc R . .
C19 C 0.8029(3) 0.6386(2) 0.25028(14) 0.0208(6) Uani 1 1 d . . .
C20 C 0.6799(3) 0.5994(2) 0.24291(14) 0.0201(6) Uani 1 1 d . . .
C21 C 0.6087(3) 0.5012(2) 0.25246(14) 0.0201(6) Uani 1 1 d . . .
C22 C 0.4814(3) 0.4620(3) 0.24727(16) 0.0238(7) Uani 1 1 d . . .
H22 H 0.4284 0.4932 0.2330 0.029 Uiso 1 1 calc R . .
C23 C 0.4509(3) 0.3712(3) 0.26678(17) 0.0258(7) Uani 1 1 d . . .
H23 H 0.3726 0.3268 0.2686 0.031 Uiso 1 1 calc R . .
C24 C 0.5602(3) 0.3561(2) 0.28402(14) 0.0201(6) Uani 1 1 d . . .
C25 C 0.5752(3) 0.2797(2) 0.31481(15) 0.0210(6) Uani 1 1 d . . .
C26 C 0.6812(3) 0.2702(2) 0.33821(14) 0.0214(6) Uani 1 1 d . . .
C27 C 0.6912(3) 0.1955(3) 0.37407(15) 0.0248(7) Uani 1 1 d . . .
H27 H 0.6272 0.1436 0.3850 0.030 Uiso 1 1 calc R . .
C28 C 0.8093(3) 0.2133(3) 0.38927(16) 0.0251(7) Uani 1 1 d . . .
H28 H 0.8441 0.1760 0.4125 0.030 Uiso 1 1 calc R . .
C29 C 0.8713(3) 0.2994(3) 0.36346(15) 0.0219(6) Uani 1 1 d . . .
C30 C 1.0054(3) 0.3451(2) 0.36549(15) 0.0222(6) Uani 1 1 d . . .
H30 H 1.0246 0.4076 0.3468 0.027 Uiso 1 1 d R . .
C31 C 1.0583(3) 0.0494(3) 0.16048(16) 0.0286(7) Uani 1 1 d . . .
C32 C 0.9513(4) -0.0309(3) 0.13831(19) 0.0395(9) Uani 1 1 d . . .
C33 C 0.9482(5) -0.1263(3) 0.1159(2) 0.0501(12) Uani 1 1 d . . .
C34 C 1.0519(6) -0.1421(3) 0.1157(2) 0.0569(15) Uani 1 1 d . . .
C35 C 1.1607(5) -0.0633(4) 0.1371(2) 0.0571(14) Uani 1 1 d . . .
C36 C 1.1629(4) 0.0316(3) 0.15957(19) 0.0393(9) Uani 1 1 d . . .
C37 C 1.2127(3) 0.4873(2) 0.03564(15) 0.0225(6) Uani 1 1 d . . .
C38 C 1.1372(3) 0.4626(2) -0.02069(16) 0.0245(7) Uani 1 1 d . . .
C39 C 1.1786(3) 0.4822(3) -0.07427(15) 0.0262(7) Uani 1 1 d . . .
C40 C 1.3002(3) 0.5289(3) -0.07234(16) 0.0301(7) Uani 1 1 d . . .
C41 C 1.3780(3) 0.5531(3) -0.01706(17) 0.0312(8) Uani 1 1 d . . .
C42 C 1.3342(3) 0.5321(3) 0.03586(16) 0.0280(7) Uani 1 1 d . . .
C43 C 1.1742(3) 0.6481(3) 0.33958(15) 0.0231(6) Uani 1 1 d . . .
C44 C 1.1711(3) 0.7217(3) 0.38540(16) 0.0267(7) Uani 1 1 d . . .
C45 C 1.2553(3) 0.7614(3) 0.43872(16) 0.0318(8) Uani 1 1 d . . .
C46 C 1.3448(3) 0.7246(3) 0.44888(17) 0.0361(9) Uani 1 1 d . . .
C47 C 1.3511(3) 0.6503(3) 0.40505(18) 0.0362(9) Uani 1 1 d . . .
C48 C 1.2670(3) 0.6141(3) 0.35137(17) 0.0308(8) Uani 1 1 d . . .
C49 C 0.6177(3) 0.6680(2) 0.22559(17) 0.0245(7) Uani 1 1 d . . .
C50 C 0.6141(3) 0.6954(3) 0.16841(18) 0.0302(7) Uani 1 1 d . . .
C51 C 0.5596(4) 0.7610(3) 0.1527(2) 0.0394(9) Uani 1 1 d . . .
C52 C 0.5057(3) 0.7992(3) 0.1950(2) 0.0399(10) Uani 1 1 d . . .
C53 C 0.5072(3) 0.7735(3) 0.2520(2) 0.0359(9) Uani 1 1 d . . .
C54 C 0.5640(3) 0.7091(3) 0.26736(18) 0.0308(8) Uani 1 1 d . . .
C55 C 0.4642(3) 0.2049(2) 0.32952(16) 0.0236(6) Uani 1 1 d . . .
C56 C 0.4112(3) 0.1063(3) 0.29779(18) 0.0295(7) Uani 1 1 d . . .
C57 C 0.3114(3) 0.0372(3) 0.3134(2) 0.0372(9) Uani 1 1 d . . .
C58 C 0.2651(3) 0.0666(3) 0.3624(2) 0.0384(9) Uani 1 1 d . . .
C59 C 0.3165(3) 0.1636(3) 0.39540(18) 0.0322(8) Uani 1 1 d . . .
C60 C 0.4149(3) 0.2321(3) 0.37837(16) 0.0264(7) Uani 1 1 d . . .
C61 C 1.0799(3) 0.3719(2) 0.43023(16) 0.0237(7) Uani 1 1 d . . .
C62 C 1.0389(3) 0.3909(3) 0.48422(17) 0.0264(7) Uani 1 1 d . . .
C63 C 1.1111(3) 0.4181(3) 0.54202(17) 0.0328(8) Uani 1 1 d . . .
C64 C 1.2280(4) 0.4279(3) 0.54793(18) 0.0385(9) Uani 1 1 d . . .
C65 C 1.2743(3) 0.4138(3) 0.49537(19) 0.0383(9) Uani 1 1 d . . .
C66 C 1.2005(3) 0.3867(3) 0.43795(17) 0.0294(7) Uani 1 1 d . . .
C1SA C 0.9600(4) 0.8681(4) 0.4673(2) 0.0461(11) Uani 1 1 d . . .
C2SA C 0.7445(4) 0.0019(3) 0.2642(2) 0.0442(10) Uani 1 1 d . . .
C3SA C 0.5358(4) 0.9575(3) 0.4285(2) 0.0439(10) Uani 1 1 d . . .
C4SA C 0.2605(7) 0.7860(6) 0.9908(3) 0.0837(19) Uani 1 1 d . . .
C1SB C 0.8930(6) 0.8596(6) 0.4066(2) 0.0731(18) Uani 1 1 d . . .
H1S1 H 0.8816 0.9231 0.4034 0.110 Uiso 1 1 calc R . .
H1S2 H 0.8150 0.8042 0.4006 0.110 Uiso 1 1 calc R . .
H1S3 H 0.9373 0.8455 0.3751 0.110 Uiso 1 1 calc R . .
C2SB C 0.7216(4) 0.0738(3) 0.2286(2) 0.0390(9) Uani 1 1 d . . .
H2S1 H 0.7976 0.1229 0.2229 0.058 Uiso 1 1 calc R . .
H2S2 H 0.6787 0.1094 0.2506 0.058 Uiso 1 1 calc R . .
H2S3 H 0.6730 0.0375 0.1882 0.058 Uiso 1 1 calc R . .
C3SB C 0.6417(5) 0.9344(4) 0.4422(3) 0.0587(13) Uani 1 1 d . . .
H3S1 H 0.6189 0.8612 0.4393 0.088 Uiso 1 1 calc R . .
H3S2 H 0.6842 0.9687 0.4839 0.088 Uiso 1 1 calc R . .
H3S3 H 0.6940 0.9578 0.4125 0.088 Uiso 1 1 calc R . .
C4SB C 0.1933(7) 0.8293(6) 0.9629(3) 0.091(2) Uani 1 1 d . . .
H4S1 H 0.1090 0.7843 0.9561 0.136 Uiso 1 1 calc R . .
H4S2 H 0.2166 0.8421 0.9232 0.136 Uiso 1 1 calc R . .
H4S3 H 0.2045 0.8935 0.9889 0.136 Uiso 1 1 calc R . .
Cl1 Cl 0.81963(7) 0.32765(6) 0.18250(4) 0.02454(17) Uani 1 1 d . . .
F1 F 0.8481(2) -0.0177(2) 0.13738(14) 0.0641(9) Uani 1 1 d . . .
F2 F 0.8440(3) -0.2029(2) 0.09429(15) 0.0812(12) Uani 1 1 d . . .
F3 F 1.0497(4) -0.2339(2) 0.09386(15) 0.0874(13) Uani 1 1 d . . .
F4 F 1.2616(4) -0.0795(3) 0.13714(18) 0.0953(14) Uani 1 1 d . . .
F5 F 1.2674(2) 0.1075(2) 0.17937(14) 0.0587(8) Uani 1 1 d . . .
F6 F 1.01865(18) 0.41611(16) -0.02397(10) 0.0305(4) Uani 1 1 d . . .
F7 F 1.1030(2) 0.45464(17) -0.12835(10) 0.0363(5) Uani 1 1 d . . .
F8 F 1.3423(2) 0.54915(18) -0.12356(10) 0.0393(5) Uani 1 1 d . . .
F9 F 1.4957(2) 0.5979(2) -0.01499(11) 0.0441(6) Uani 1 1 d . . .
F10 F 1.41135(19) 0.5530(2) 0.08866(10) 0.0399(5) Uani 1 1 d . . .
F11 F 1.08284(19) 0.75822(17) 0.38092(10) 0.0338(5) Uani 1 1 d . . .
F12 F 1.2480(2) 0.83302(19) 0.48082(10) 0.0438(6) Uani 1 1 d . . .
F13 F 1.4278(2) 0.7627(2) 0.50056(11) 0.0509(7) Uani 1 1 d . . .
F14 F 1.4374(2) 0.6135(2) 0.41485(12) 0.0535(7) Uani 1 1 d . . .
F15 F 1.2780(2) 0.5430(2) 0.31026(11) 0.0407(6) Uani 1 1 d . . .
F16 F 0.6625(2) 0.65674(18) 0.12590(10) 0.0369(5) Uani 1 1 d . . .
F17 F 0.5584(3) 0.7858(2) 0.09685(14) 0.0618(8) Uani 1 1 d . . .
F18 F 0.4528(2) 0.86361(19) 0.18069(15) 0.0577(8) Uani 1 1 d . . .
F19 F 0.4575(2) 0.81317(19) 0.29363(14) 0.0520(7) Uani 1 1 d . . .
F20 F 0.5690(2) 0.68970(18) 0.32453(11) 0.0399(5) Uani 1 1 d . . .
F21 F 0.4565(2) 0.07539(17) 0.25082(11) 0.0388(5) Uani 1 1 d . . .
F22 F 0.2628(2) -0.05752(18) 0.28191(14) 0.0538(7) Uani 1 1 d . . .
F23 F 0.1699(2) -0.0008(2) 0.37848(14) 0.0541(7) Uani 1 1 d . . .
F24 F 0.2720(2) 0.1914(2) 0.44339(11) 0.0442(6) Uani 1 1 d . . .
F25 F 0.46520(19) 0.32575(16) 0.41127(10) 0.0339(5) Uani 1 1 d . . .
F26 F 0.92542(18) 0.38583(17) 0.48246(10) 0.0348(5) Uani 1 1 d . . .
F27 F 1.0654(2) 0.43573(19) 0.59166(11) 0.0448(6) Uani 1 1 d . . .
F28 F 1.2980(3) 0.4530(2) 0.60331(12) 0.0592(8) Uani 1 1 d . . .
F29 F 1.3891(2) 0.4261(3) 0.50037(13) 0.0598(8) Uani 1 1 d . . .
F30 F 1.24968(18) 0.37564(19) 0.38813(10) 0.0377(5) Uani 1 1 d . . .
N1 N 1.0412(2) 0.2721(2) 0.26616(12) 0.0220(5) Uani 1 1 d . . .
N2 N 1.0920(3) 0.3147(2) 0.14571(12) 0.0232(6) Uani 1 1 d . . .
N3 N 1.1191(2) 0.5125(2) 0.19017(13) 0.0213(5) Uani 1 1 d . . .
N4 N 0.8730(2) 0.58312(19) 0.26548(12) 0.0199(5) Uani 1 1 d . . .
N5 N 0.6546(2) 0.4345(2) 0.27296(12) 0.0195(5) Uani 1 1 d . . .
N6 N 0.7971(2) 0.3338(2) 0.33278(12) 0.0216(5) Uani 1 1 d . . .
N1S N 1.0122(4) 0.8765(3) 0.51420(19) 0.0546(11) Uani 1 1 d . . .
N2S N 0.7621(4) -0.0542(3) 0.2922(2) 0.0692(14) Uani 1 1 d . . .
N3S N 0.4521(4) 0.9753(4) 0.4173(2) 0.0590(11) Uani 1 1 d . . .
N4S N 0.3167(8) 0.7462(6) 1.0176(4) 0.124(3) Uani 1 1 d . . .
O1 O 1.0181(2) 0.49237(17) 0.28509(11) 0.0240(5) Uani 1 1 d . . .
O1W O 0.5303(13) 0.8000(11) 0.9073(7) 0.265(6) Uiso 1 1 d . . .
O2W O 0.3048(14) 0.0839(12) 0.0320(7) 0.286(7) Uiso 1 1 d . . .
Zn1 Zn 1.02928(3) 0.37941(3) 0.215508(16) 0.01885(10) Uani 1 1 d . . .
Zn2 Zn 0.82515(3) 0.43609(3) 0.274669(16) 0.01715(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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 C2 112.5(3) . . ?
N1 C1 C30 121.6(3) . . ?
C2 C1 C30 125.5(3) . . ?
C3 C2 C1 105.9(3) . . ?
C3 C2 H2 127.1 . . ?
C1 C2 H2 127.1 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C5 C4 N1 125.4(3) . . ?
C5 C4 C3 126.1(3) . . ?
N1 C4 C3 108.4(3) . . ?
C4 C5 C6 127.9(3) . . ?
C4 C5 C31 117.2(3) . . ?
C6 C5 C31 114.8(3) . . ?
N2 C6 C5 123.0(3) . . ?
N2 C6 C7 110.3(3) . . ?
C5 C6 C7 126.3(3) . . ?
C8 C7 C6 106.4(3) . . ?
C8 C7 H7 126.8 . . ?
C6 C7 H7 126.8 . . ?
C7 C8 C9 107.0(3) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C8 110.1(3) . . ?
N2 C9 C10 124.0(3) . . ?
C8 C9 C10 125.5(3) . . ?
C11 C10 C9 125.8(3) . . ?
C11 C10 C37 118.6(3) . . ?
C9 C10 C37 115.4(3) . . ?
C10 C11 N3 121.7(3) . . ?
C10 C11 C12 130.1(3) . . ?
N3 C11 C12 108.2(3) . . ?
C13 C12 C11 107.2(3) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 105.7(3) . . ?
C12 C13 H13 127.1 . . ?
C14 C13 H13 127.1 . . ?
N3 C14 C13 111.6(3) . . ?
N3 C14 C15 116.7(3) . . ?
C13 C14 C15 131.4(3) . . ?
O1 C15 C16 108.6(2) . . ?
O1 C15 C14 108.7(2) . . ?
C16 C15 C14 104.7(3) . . ?
O1 C15 C43 110.2(3) . . ?
C16 C15 C43 114.4(3) . . ?
C14 C15 C43 110.1(2) . . ?
N4 C16 C17 110.8(3) . . ?
N4 C16 C15 116.5(3) . . ?
C17 C16 C15 132.5(3) . . ?
C18 C17 C16 107.0(3) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 106.7(3) . . ?
C17 C18 H18 126.6 . . ?
C19 C18 H18 126.6 . . ?
C20 C19 N4 122.9(3) . . ?
C20 C19 C18 129.2(3) . . ?
N4 C19 C18 107.9(3) . . ?
C19 C20 C21 125.5(3) . . ?
C19 C20 C49 116.3(3) . . ?
C21 C20 C49 118.1(3) . . ?
N5 C21 C20 124.0(3) . . ?
N5 C21 C22 110.2(3) . . ?
C20 C21 C22 125.6(3) . . ?
C23 C22 C21 106.8(3) . . ?
C23 C22 H22 126.6 . . ?
C21 C22 H22 126.6 . . ?
C22 C23 C24 106.5(3) . . ?
C22 C23 H23 126.8 . . ?
C24 C23 H23 126.8 . . ?
N5 C24 C25 122.7(3) . . ?
N5 C24 C23 110.1(3) . . ?
C25 C24 C23 126.9(3) . . ?
C26 C25 C24 128.0(3) . . ?
C26 C25 C55 115.3(3) . . ?
C24 C25 C55 116.5(3) . . ?
C25 C26 N6 125.9(3) . . ?
C25 C26 C27 125.3(3) . . ?
N6 C26 C27 108.7(3) . . ?
C28 C27 C26 107.0(3) . . ?
C28 C27 H27 126.5 . . ?
C26 C27 H27 126.5 . . ?
C27 C28 C29 106.4(3) . . ?
C27 C28 H28 126.8 . . ?
C29 C28 H28 126.8 . . ?
N6 C29 C28 112.3(3) . . ?
N6 C29 C30 121.5(3) . . ?
C28 C29 C30 126.1(3) . . ?
C1 C30 C29 103.5(3) . . ?
C1 C30 C61 112.5(3) . . ?
C29 C30 C61 114.1(3) . . ?
C1 C30 H30 108.9 . . ?
C29 C30 H30 108.9 . . ?
C61 C30 H30 108.9 . . ?
C32 C31 C36 118.0(4) . . ?
C32 C31 C5 120.6(3) . . ?
C36 C31 C5 121.3(3) . . ?
F1 C32 C31 120.4(4) . . ?
F1 C32 C33 118.3(4) . . ?
C31 C32 C33 121.3(4) . . ?
F2 C33 C34 119.7(4) . . ?
F2 C33 C32 120.5(5) . . ?
C34 C33 C32 119.8(4) . . ?
F3 C34 C33 120.1(5) . . ?
F3 C34 C35 119.3(5) . . ?
C33 C34 C35 120.5(4) . . ?
F4 C35 C36 120.5(5) . . ?
F4 C35 C34 120.2(4) . . ?
C36 C35 C34 119.3(5) . . ?
F5 C36 C35 119.3(4) . . ?
F5 C36 C31 119.5(3) . . ?
C35 C36 C31 121.2(4) . . ?
C38 C37 C42 116.9(3) . . ?
C38 C37 C10 121.3(3) . . ?
C42 C37 C10 121.6(3) . . ?
F6 C38 C39 118.1(3) . . ?
F6 C38 C37 119.4(3) . . ?
C39 C38 C37 122.4(3) . . ?
F7 C39 C38 120.8(3) . . ?
F7 C39 C40 119.9(3) . . ?
C38 C39 C40 119.3(3) . . ?
F8 C40 C41 119.9(3) . . ?
F8 C40 C39 120.4(3) . . ?
C41 C40 C39 119.7(3) . . ?
F9 C41 C42 120.3(3) . . ?
F9 C41 C40 119.9(3) . . ?
C42 C41 C40 119.8(3) . . ?
F10 C42 C41 118.9(3) . . ?
F10 C42 C37 119.2(3) . . ?
C41 C42 C37 121.9(3) . . ?
C44 C43 C48 115.6(3) . . ?
C44 C43 C15 125.9(3) . . ?
C48 C43 C15 118.2(3) . . ?
F11 C44 C45 115.2(3) . . ?
F11 C44 C43 121.6(3) . . ?
C45 C44 C43 123.2(3) . . ?
F12 C45 C46 120.4(3) . . ?
F12 C45 C44 120.3(3) . . ?
C46 C45 C44 119.2(3) . . ?
F13 C46 C45 119.9(4) . . ?
F13 C46 C47 120.2(4) . . ?
C45 C46 C47 119.8(3) . . ?
F14 C47 C48 120.4(4) . . ?
F14 C47 C46 120.2(3) . . ?
C48 C47 C46 119.4(3) . . ?
F15 C48 C47 117.0(3) . . ?
F15 C48 C43 120.4(3) . . ?
C47 C48 C43 122.7(3) . . ?
C50 C49 C54 117.2(3) . . ?
C50 C49 C20 121.7(3) . . ?
C54 C49 C20 121.1(3) . . ?
F16 C50 C49 119.8(3) . . ?
F16 C50 C51 118.2(3) . . ?
C49 C50 C51 122.0(4) . . ?
F17 C51 C52 120.7(4) . . ?
F17 C51 C50 120.1(4) . . ?
C52 C51 C50 119.2(4) . . ?
F18 C52 C53 119.6(4) . . ?
F18 C52 C51 120.0(4) . . ?
C53 C52 C51 120.4(3) . . ?
F19 C53 C52 120.1(4) . . ?
F19 C53 C54 120.2(4) . . ?
C52 C53 C54 119.7(4) . . ?
F20 C54 C53 118.0(3) . . ?
F20 C54 C49 120.5(3) . . ?
C53 C54 C49 121.5(4) . . ?
C56 C55 C60 117.5(3) . . ?
C56 C55 C25 122.4(3) . . ?
C60 C55 C25 120.0(3) . . ?
F21 C56 C55 120.0(3) . . ?
F21 C56 C57 118.3(3) . . ?
C55 C56 C57 121.7(4) . . ?
F22 C57 C58 120.5(3) . . ?
F22 C57 C56 120.1(4) . . ?
C58 C57 C56 119.3(4) . . ?
F23 C58 C59 120.0(4) . . ?
F23 C58 C57 119.5(4) . . ?
C59 C58 C57 120.4(3) . . ?
F24 C59 C58 120.2(3) . . ?
F24 C59 C60 120.5(4) . . ?
C58 C59 C60 119.3(4) . . ?
F25 C60 C55 119.5(3) . . ?
F25 C60 C59 118.8(3) . . ?
C55 C60 C59 121.7(3) . . ?
C62 C61 C66 115.0(3) . . ?
C62 C61 C30 124.8(3) . . ?
C66 C61 C30 120.0(3) . . ?
F26 C62 C63 116.5(3) . . ?
F26 C62 C61 120.7(3) . . ?
C63 C62 C61 122.8(3) . . ?
F27 C63 C64 120.3(3) . . ?
F27 C63 C62 119.2(3) . . ?
C64 C63 C62 120.4(3) . . ?
F28 C64 C63 121.0(4) . . ?
F28 C64 C65 120.0(4) . . ?
C63 C64 C65 119.0(4) . . ?
F29 C65 C64 119.6(4) . . ?
F29 C65 C66 120.8(3) . . ?
C64 C65 C66 119.6(3) . . ?
F30 C66 C65 117.6(3) . . ?
F30 C66 C61 119.3(3) . . ?
C65 C66 C61 123.1(3) . . ?
N1S C1SA C1SB 178.8(6) . . ?
N2S C2SA C2SB 179.7(6) . . ?
N3S C3SA C3SB 179.4(6) . . ?
N4S C4SA C4SB 176.8(10) . . ?
C1SA C1SB H1S1 109.5 . . ?
C1SA C1SB H1S2 109.5 . . ?
H1S1 C1SB H1S2 109.5 . . ?
C1SA C1SB H1S3 109.5 . . ?
H1S1 C1SB H1S3 109.5 . . ?
H1S2 C1SB H1S3 109.5 . . ?
C2SA C2SB H2S1 109.5 . . ?
C2SA C2SB H2S2 109.5 . . ?
H2S1 C2SB H2S2 109.5 . . ?
C2SA C2SB H2S3 109.5 . . ?
H2S1 C2SB H2S3 109.5 . . ?
H2S2 C2SB H2S3 109.5 . . ?
C3SA C3SB H3S1 109.5 . . ?
C3SA C3SB H3S2 109.5 . . ?
H3S1 C3SB H3S2 109.5 . . ?
C3SA C3SB H3S3 109.5 . . ?
H3S1 C3SB H3S3 109.5 . . ?
H3S2 C3SB H3S3 109.5 . . ?
C4SA C4SB H4S1 109.5 . . ?
C4SA C4SB H4S2 109.5 . . ?
H4S1 C4SB H4S2 109.5 . . ?
C4SA C4SB H4S3 109.5 . . ?
H4S1 C4SB H4S3 109.5 . . ?
H4S2 C4SB H4S3 109.5 . . ?
Zn1 Cl1 Zn2 85.67(3) . . ?
C1 N1 C4 105.5(3) . . ?
C1 N1 Zn1 130.7(2) . . ?
C4 N1 Zn1 123.2(2) . . ?
C9 N2 C6 106.2(3) . . ?
C9 N2 Zn1 127.7(2) . . ?
C6 N2 Zn1 125.3(2) . . ?
C14 N3 C11 107.2(3) . . ?
C14 N3 Zn1 121.1(2) . . ?
C11 N3 Zn1 131.6(2) . . ?
C16 N4 C19 107.6(3) . . ?
C16 N4 Zn2 121.8(2) . . ?
C19 N4 Zn2 130.4(2) . . ?
C21 N5 C24 106.3(2) . . ?
C21 N5 Zn2 128.0(2) . . ?
C24 N5 Zn2 125.0(2) . . ?
C29 N6 C26 105.5(3) . . ?
C29 N6 Zn2 131.3(2) . . ?
C26 N6 Zn2 122.3(2) . . ?
C15 O1 Zn1 117.59(18) . . ?
C15 O1 Zn2 117.88(18) . . ?
Zn1 O1 Zn2 97.41(9) . . ?
N3 Zn1 N1 145.84(11) . . ?
N3 Zn1 N2 85.27(11) . . ?
N1 Zn1 N2 89.92(11) . . ?
N3 Zn1 O1 75.80(10) . . ?
N1 Zn1 O1 101.34(10) . . ?
N2 Zn1 O1 159.54(10) . . ?
N3 Zn1 Cl1 111.28(8) . . ?
N1 Zn1 Cl1 102.53(8) . . ?
N2 Zn1 Cl1 106.51(8) . . ?
O1 Zn1 Cl1 87.83(6) . . ?
N4 Zn2 N6 147.35(11) . . ?
N4 Zn2 N5 86.46(10) . . ?
N6 Zn2 N5 90.69(10) . . ?
N4 Zn2 O1 75.25(9) . . ?
N6 Zn2 O1 100.89(10) . . ?
N5 Zn2 O1 160.43(10) . . ?
N4 Zn2 Cl1 112.96(8) . . ?
N6 Zn2 Cl1 99.01(8) . . ?
N5 Zn2 Cl1 106.82(8) . . ?
O1 Zn2 Cl1 87.05(6) . . ?
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 1.320(4) . ?
C1 C2 1.440(5) . ?
C1 C30 1.519(4) . ?
C2 C3 1.350(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.439(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 N1 1.418(4) . ?
C5 C6 1.414(5) . ?
C5 C31 1.498(5) . ?
C6 N2 1.363(4) . ?
C6 C7 1.424(5) . ?
C7 C8 1.359(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.358(4) . ?
C9 C10 1.426(5) . ?
C10 C11 1.374(4) . ?
C10 C37 1.495(4) . ?
C11 N3 1.394(4) . ?
C11 C12 1.442(5) . ?
C12 C13 1.357(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.446(4) . ?
C13 H13 0.9500 . ?
C14 N3 1.309(4) . ?
C14 C15 1.526(4) . ?
C15 O1 1.402(4) . ?
C15 C16 1.524(4) . ?
C15 C43 1.542(5) . ?
C16 N4 1.316(4) . ?
C16 C17 1.436(4) . ?
C17 C18 1.352(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.449(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(4) . ?
C19 N4 1.395(4) . ?
C20 C21 1.430(4) . ?
C20 C49 1.495(4) . ?
C21 N5 1.361(4) . ?
C21 C22 1.433(4) . ?
C22 C23 1.365(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.434(4) . ?
C23 H23 0.9500 . ?
C24 N5 1.369(4) . ?
C24 C25 1.414(4) . ?
C25 C26 1.386(4) . ?
C25 C55 1.503(4) . ?
C26 N6 1.414(4) . ?
C26 C27 1.443(4) . ?
C27 C28 1.357(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.433(5) . ?
C28 H28 0.9500 . ?
C29 N6 1.329(4) . ?
C29 C30 1.521(4) . ?
C30 C61 1.528(5) . ?
C30 H30 1.0000 . ?
C31 C32 1.382(6) . ?
C31 C36 1.384(6) . ?
C32 F1 1.332(5) . ?
C32 C33 1.383(6) . ?
C33 F2 1.335(6) . ?
C33 C34 1.359(8) . ?
C34 F3 1.335(5) . ?
C34 C35 1.382(8) . ?
C35 F4 1.326(6) . ?
C35 C36 1.382(6) . ?
C36 F5 1.327(5) . ?
C37 C38 1.383(5) . ?
C37 C42 1.387(5) . ?
C38 F6 1.346(4) . ?
C38 C39 1.374(5) . ?
C39 F7 1.341(4) . ?
C39 C40 1.385(5) . ?
C40 F8 1.330(4) . ?
C40 C41 1.378(5) . ?
C41 F9 1.338(4) . ?
C41 C42 1.376(5) . ?
C42 F10 1.337(4) . ?
C43 C44 1.388(5) . ?
C43 C48 1.388(5) . ?
C44 F11 1.349(4) . ?
C44 C45 1.378(5) . ?
C45 F12 1.337(4) . ?
C45 C46 1.374(6) . ?
C46 F13 1.344(4) . ?
C46 C47 1.382(6) . ?
C47 F14 1.338(4) . ?
C47 C48 1.381(5) . ?
C48 F15 1.337(4) . ?
C49 C50 1.377(5) . ?
C49 C54 1.387(5) . ?
C50 F16 1.337(4) . ?
C50 C51 1.382(5) . ?
C51 F17 1.333(5) . ?
C51 C52 1.378(6) . ?
C52 F18 1.345(4) . ?
C52 C53 1.362(6) . ?
C53 F19 1.341(5) . ?
C53 C54 1.385(5) . ?
C54 F20 1.334(5) . ?
C55 C56 1.383(5) . ?
C55 C60 1.384(5) . ?
C56 F21 1.339(4) . ?
C56 C57 1.385(5) . ?
C57 F22 1.336(5) . ?
C57 C58 1.376(6) . ?
C58 F23 1.343(4) . ?
C58 C59 1.374(6) . ?
C59 F24 1.335(4) . ?
C59 C60 1.386(5) . ?
C60 F25 1.335(4) . ?
C61 C62 1.389(5) . ?
C61 C66 1.390(5) . ?
C62 F26 1.352(4) . ?
C62 C63 1.388(5) . ?
C63 F27 1.332(4) . ?
C63 C64 1.366(6) . ?
C64 F28 1.336(5) . ?
C64 C65 1.383(6) . ?
C65 F29 1.332(4) . ?
C65 C66 1.390(5) . ?
C66 F30 1.342(4) . ?
C1SA N1S 1.120(6) . ?
C1SA C1SB 1.454(7) . ?
C2SA N2S 1.139(6) . ?
C2SA C2SB 1.455(6) . ?
C3SA N3S 1.139(6) . ?
C3SA C3SB 1.445(7) . ?
C4SA N4S 1.186(10) . ?
C4SA C4SB 1.329(10) . ?
C1SB H1S1 0.9800 . ?
C1SB H1S2 0.9800 . ?
C1SB H1S3 0.9800 . ?
C2SB H2S1 0.9800 . ?
C2SB H2S2 0.9800 . ?
C2SB H2S3 0.9800 . ?
C3SB H3S1 0.9800 . ?
C3SB H3S2 0.9800 . ?
C3SB H3S3 0.9800 . ?
C4SB H4S1 0.9800 . ?
C4SB H4S2 0.9800 . ?
C4SB H4S3 0.9800 . ?
Cl1 Zn1 2.3777(10) . ?
Cl1 Zn2 2.3941(9) . ?
N1 Zn1 2.051(3) . ?
N2 Zn1 2.072(3) . ?
N3 Zn1 2.027(3) . ?
N4 Zn2 2.026(3) . ?
N5 Zn2 2.062(3) . ?
N6 Zn2 2.042(3) . ?
O1 Zn1 2.151(2) . ?
O1 Zn2 2.167(2) . ?
