#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/75/1517528.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_1517528
loop_
_publ_author_name
'Bill, Nathan L.'
'Ishida, Masatoshi'
'Kawashima, Yuki'
'Ohkubo, Kei'
'Sung, Young Mo'
'Lynch, Vincent M.'
'Lim, Jong Min'
'Kim, Dongho'
'Sessler, Jonathan L.'
'Fukuzumi, Shunichi'
_publ_section_title
;
 Long-lived charge-separated states produced in supramolecular complexes
 between anionic and cationic porphyrins
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3888
_journal_paper_doi               10.1039/C4SC00803K
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety
;
2 C42 H30 N4 S8, C44 H24 N4 S4 O12, 3 Zn, 
 3 C2 H6 O, C6 H14
;
_chemical_formula_sum            'C140 H116 N12 O15 S20 Zn3'
_chemical_formula_weight         3043.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                101.781(3)
_cell_angle_beta                 102.522(3)
_cell_angle_gamma                97.189(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7122(5)
_cell_length_b                   16.4862(9)
_cell_length_c                   19.4020(10)
_cell_measurement_reflns_used    5892
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      2.2
_cell_volume                     3222.6(3)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type
'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       'ω and φ-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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1120
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         2.005
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         10792
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0742P)²+0.0536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                6159
_reflns_number_total             10792
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1516463
_cod_data_source_file            c4sc00803k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517528
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 0.7869(6) 0.8836(4) 0.2232(3) 0.0283(15) Uani 1 1 d . . .
C2 C 0.8011(6) 0.9000(3) 0.1551(3) 0.0246(14) Uani 1 1 d . . .
H2 H 0.8000 0.8590 0.1126 0.030 Uiso 1 1 calc R . .
C3 C 0.8164(6) 0.9842(3) 0.1624(3) 0.0274(15) Uani 1 1 d . . .
H3 H 0.8277 1.0134 0.1261 0.033 Uiso 1 1 calc R . .
C4 C 0.8124(6) 1.0214(3) 0.2360(3) 0.0270(15) Uani 1 1 d . . .
C5 C 0.8193(6) 1.1079(3) 0.2658(3) 0.0275(15) Uani 1 1 d . . .
C6 C 0.8283(6) 1.1459(3) 0.3383(3) 0.0306(16) Uani 1 1 d . . .
C7 C 0.8158(6) 1.2327(3) 0.3660(3) 0.0313(16) Uani 1 1 d . . .
H7 H 0.8028 1.2739 0.3387 0.038 Uiso 1 1 calc R . .
C8 C 0.8262(6) 1.2434(4) 0.4380(3) 0.0342(16) Uani 1 1 d . . .
H8 H 0.8231 1.2940 0.4709 0.041 Uiso 1 1 calc R . .
C9 C 0.8429(7) 1.1647(4) 0.4557(3) 0.0365(17) Uani 1 1 d . . .
C10 C 0.8550(7) 1.1484(4) 0.5248(3) 0.0415(18) Uani 1 1 d . . .
C11 C 0.8591(8) 1.0682(4) 0.5401(3) 0.047(2) Uani 1 1 d . . .
C12 C 0.8932(7) 1.0536(4) 0.6114(3) 0.0446(19) Uani 1 1 d . . .
H12 H 0.9220 1.0955 0.6558 0.053 Uiso 1 1 calc R . .
C13 C 0.8771(7) 0.9699(4) 0.6044(3) 0.0444(19) Uani 1 1 d . . .
H13 H 0.8935 0.9418 0.6427 0.053 Uiso 1 1 calc R . .
C14 C 0.8304(7) 0.9309(4) 0.5282(3) 0.0436(19) Uani 1 1 d . . .
C15 C 0.7912(7) 0.8435(4) 0.4958(3) 0.0390(18) Uani 1 1 d . . .
C16 C 0.7609(7) 0.8054(4) 0.4209(3) 0.0399(18) Uani 1 1 d . . .
C17 C 0.7088(7) 0.7181(4) 0.3863(3) 0.0380(17) Uani 1 1 d . . .
H17 H 0.6826 0.6756 0.4094 0.046 Uiso 1 1 calc R . .
C18 C 0.7041(7) 0.7080(4) 0.3153(3) 0.0372(17) Uani 1 1 d . . .
H18 H 0.6757 0.6567 0.2790 0.045 Uiso 1 1 calc R . .
C19 C 0.7493(7) 0.7880(4) 0.3042(3) 0.0348(17) Uani 1 1 d . . .
C20 C 0.7601(6) 0.8039(3) 0.2371(3) 0.0293(15) Uani 1 1 d . . .
C21 C 0.8044(6) 1.1611(3) 0.2133(3) 0.0320(16) Uani 1 1 d . . .
C22 C 0.7041(7) 1.2254(4) 0.1105(3) 0.0419(18) Uani 1 1 d . . .
C23 C 0.8182(6) 1.2766(4) 0.1444(3) 0.0315(16) Uani 1 1 d . . .
C24 C 0.4499(8) 1.1798(6) 0.0327(5) 0.084(3) Uani 1 1 d . . .
H24A H 0.4531 1.1206 0.0131 0.126 Uiso 1 1 calc R . .
H24B H 0.3776 1.1965 0.0015 0.126 Uiso 1 1 calc R . .
H24C H 0.4374 1.1871 0.0820 0.126 Uiso 1 1 calc R . .
C25 C 1.0067(7) 1.4184(4) 0.1893(4) 0.050(2) Uani 1 1 d . . .
H25A H 0.9774 1.4324 0.2340 0.075 Uiso 1 1 calc R . .
H25B H 1.0448 1.4703 0.1787 0.075 Uiso 1 1 calc R . .
H25C H 1.0722 1.3822 0.1955 0.075 Uiso 1 1 calc R . .
C26 C 0.8572(8) 1.2194(4) 0.5870(3) 0.0397(18) Uani 1 1 d . . .
C27 C 0.9516(7) 1.2923(4) 0.6091(3) 0.0355(17) Uani 1 1 d . . .
H27 H 1.0186 1.2983 0.5845 0.043 Uiso 1 1 calc R . .
C28 C 0.9472(7) 1.3560(4) 0.6672(3) 0.0373(17) Uani 1 1 d . . .
H28 H 1.0119 1.4054 0.6828 0.045 Uiso 1 1 calc R . .
C29 C 0.8494(8) 1.3478(4) 0.7022(4) 0.050(2) Uani 1 1 d . . .
H29 H 0.8479 1.3913 0.7424 0.060 Uiso 1 1 calc R . .
C30 C 0.7536(8) 1.2773(4) 0.6801(4) 0.056(2) Uani 1 1 d . . .
H30 H 0.6849 1.2728 0.7037 0.067 Uiso 1 1 calc R . .
C31 C 0.7588(8) 1.2130(4) 0.6228(4) 0.054(2) Uani 1 1 d . . .
H31 H 0.6939 1.1637 0.6078 0.065 Uiso 1 1 calc R . .
C32 C 0.7812(7) 0.7868(4) 0.5453(3) 0.0369(17) Uani 1 1 d . . .
C33 C 0.7208(7) 0.7130(4) 0.6401(3) 0.0349(17) Uani 1 1 d . . .
C34 C 0.7936(6) 0.6641(4) 0.6056(3) 0.0321(16) Uani 1 1 d . . .
C35 C 0.5265(9) 0.7423(5) 0.7076(5) 0.075(3) Uani 1 1 d . . .
H35A H 0.5595 0.8029 0.7185 0.113 Uiso 1 1 calc R . .
H35B H 0.4814 0.7301 0.7442 0.113 Uiso 1 1 calc R . .
H35C H 0.4659 0.7245 0.6593 0.113 Uiso 1 1 calc R . .
C36 C 0.9081(7) 0.5300(4) 0.5607(3) 0.0446(19) Uani 1 1 d . . .
H36A H 0.8502 0.5185 0.5119 0.067 Uiso 1 1 calc R . .
H36B H 0.9362 0.4779 0.5696 0.067 Uiso 1 1 calc R . .
H36C H 0.9843 0.5719 0.5645 0.067 Uiso 1 1 calc R . .
C37 C 0.7356(6) 0.7277(4) 0.1755(3) 0.0277(15) Uani 1 1 d . . .
C38 C 0.8235(7) 0.6727(4) 0.1768(3) 0.0348(17) Uani 1 1 d . . .
H38 H 0.9010 0.6851 0.2148 0.042 Uiso 1 1 calc R . .
C39 C 0.7972(8) 0.5992(4) 0.1222(4) 0.0454(19) Uani 1 1 d . . .
H39 H 0.8581 0.5620 0.1225 0.055 Uiso 1 1 calc R . .
C40 C 0.6848(8) 0.5796(4) 0.0680(3) 0.0431(19) Uani 1 1 d . . .
H40 H 0.6668 0.5285 0.0316 0.052 Uiso 1 1 calc R . .
C41 C 0.5987(7) 0.6343(4) 0.0666(3) 0.0431(19) Uani 1 1 d . . .
H41 H 0.5210 0.6214 0.0288 0.052 Uiso 1 1 calc R . .
C42 C 0.6245(6) 0.7082(4) 0.1200(3) 0.0337(16) Uani 1 1 d . . .
H42 H 0.5644 0.7460 0.1183 0.040 Uiso 1 1 calc R . .
C43 C 0.1521(6) 0.6711(4) 0.0880(3) 0.0286(15) Uani 1 1 d . . .
C44 C 0.2754(6) 0.7097(4) 0.1383(3) 0.0276(15) Uani 1 1 d . . .
H44 H 0.3088 0.7683 0.1553 0.033 Uiso 1 1 calc R . .
C45 C 0.3339(6) 0.6473(4) 0.1563(3) 0.0278(15) Uani 1 1 d . . .
H45 H 0.4164 0.6537 0.1891 0.033 Uiso 1 1 calc R . .
C46 C 0.2504(5) 0.5691(3) 0.1175(3) 0.0207(13) Uani 1 1 d . . .
C47 C 0.2799(6) 0.4899(4) 0.1226(3) 0.0257(14) Uani 1 1 d . . .
C48 C 0.2050(5) 0.4149(3) 0.0796(3) 0.0239(14) Uani 1 1 d . . .
C49 C 0.2343(6) 0.3341(4) 0.0840(3) 0.0333(16) Uani 1 1 d . . .
H49 H 0.3048 0.3222 0.1172 0.040 Uiso 1 1 calc R . .
C50 C 0.1413(6) 0.2770(4) 0.0311(3) 0.0335(16) Uani 1 1 d . . .
H50 H 0.1368 0.2177 0.0196 0.040 Uiso 1 1 calc R . .
C51 C 0.0528(6) 0.3215(3) -0.0037(3) 0.0241(14) Uani 1 1 d . . .
C52 C -0.0604(6) 0.2836(3) -0.0577(3) 0.0255(14) Uani 1 1 d . . .
C53 C 0.4005(6) 0.4868(3) 0.1776(3) 0.0238(14) Uani 1 1 d . . .
C54 C 0.5011(6) 0.4560(4) 0.1570(3) 0.0359(17) Uani 1 1 d . . .
H54 H 0.4968 0.4386 0.1067 0.043 Uiso 1 1 calc R . .
C55 C 0.6105(6) 0.4490(4) 0.2073(3) 0.0379(17) Uani 1 1 d . . .
H55 H 0.6803 0.4276 0.1913 0.045 Uiso 1 1 calc R . .
C56 C 0.6173(6) 0.4735(3) 0.2809(3) 0.0244(14) Uani 1 1 d . . .
C57 C 0.5172(6) 0.5057(4) 0.3026(3) 0.0299(16) Uani 1 1 d . . .
H57 H 0.5212 0.5234 0.3529 0.036 Uiso 1 1 calc R . .
C58 C 0.4101(6) 0.5128(4) 0.2513(3) 0.0307(15) Uani 1 1 d . . .
H58 H 0.3414 0.5360 0.2671 0.037 Uiso 1 1 calc R . .
C59 C -0.0861(6) 0.1912(3) -0.0841(3) 0.0260(15) Uani 1 1 d . . .
C60 C -0.0972(6) 0.1385(4) -0.0373(3) 0.0338(16) Uani 1 1 d . . .
H60 H -0.0915 0.1623 0.0125 0.041 Uiso 1 1 calc R . .
C61 C -0.1163(6) 0.0520(4) -0.0621(3) 0.0369(17) Uani 1 1 d . . .
H61 H -0.1207 0.0170 -0.0291 0.044 Uiso 1 1 calc R . .
C62 C -0.1292(5) 0.0158(4) -0.1356(3) 0.0332(16) Uani 1 1 d D A .
C63 C -0.1225(6) 0.0675(4) -0.1826(3) 0.0332(16) Uani 1 1 d . . .
H63 H -0.1332 0.0433 -0.2327 0.040 Uiso 1 1 calc R . .
C64 C -0.1005(6) 0.1545(4) -0.1578(3) 0.0319(16) Uani 1 1 d . . .
H64 H -0.0953 0.1892 -0.1910 0.038 Uiso 1 1 calc R . .
N1 N 0.7982(5) 0.9599(3) 0.2721(2) 0.0296(13) Uani 1 1 d . . .
N2 N 0.8417(5) 1.1053(3) 0.3938(3) 0.0357(14) Uani 1 1 d . . .
N3 N 0.8247(6) 0.9919(3) 0.4899(3) 0.0477(17) Uani 1 1 d . . .
N4 N 0.7824(6) 0.8489(3) 0.3696(2) 0.0393(15) Uani 1 1 d . . .
N5 N 0.1393(4) 0.5852(3) 0.0747(2) 0.0219(11) Uani 1 1 d . . .
N6 N 0.0911(5) 0.4072(3) 0.0267(2) 0.0249(12) Uani 1 1 d . . .
S1 S 0.66744(19) 1.14014(10) 0.14594(9) 0.0450(5) Uani 1 1 d . . .
S2 S 0.90992(17) 1.24610(10) 0.21678(8) 0.0360(4) Uani 1 1 d . . .
S3 S 0.5961(2) 1.24269(13) 0.03523(10) 0.0624(6) Uani 1 1 d . . .
S4 S 0.87049(19) 1.36397(10) 0.11507(9) 0.0435(5) Uani 1 1 d . . .
S5 S 0.6969(2) 0.80173(10) 0.60921(9) 0.0458(5) Uani 1 1 d . . .
S6 S 0.85014(18) 0.70057(10) 0.54005(8) 0.0388(5) Uani 1 1 d . . .
S7 S 0.6580(2) 0.68681(12) 0.70897(10) 0.0583(6) Uani 1 1 d . . .
S8 S 0.8231(2) 0.56995(11) 0.62713(9) 0.0467(5) Uani 1 1 d . . .
S9 S 0.75371(16) 0.46125(10) 0.34628(8) 0.0328(4) Uani 1 1 d . . .
S10 S -0.1601(2) -0.09525(10) -0.16595(10) 0.0516(6) Uani 1 1 d D . .
O4 O -0.1786(10) -0.1152(5) -0.2427(3) 0.038(3) Uani 0.50 1 d PDU A 1
O5 O -0.0386(8) -0.1199(5) -0.1280(5) 0.054(3) Uani 0.50 1 d PDU A 1
O6 O -0.2669(8) -0.1252(5) -0.1381(5) 0.075(4) Uani 0.50 1 d PDU A 1
O4A O -0.3017(7) -0.1180(5) -0.1754(6) 0.080(4) Uani 0.50 1 d PDU A 2
O5A O -0.1274(10) -0.1123(5) -0.2364(3) 0.030(3) Uani 0.50 1 d PDU A 2
O6A O -0.0839(9) -0.1288(5) -0.1131(4) 0.053(3) Uani 0.50 1 d PDU A 2
Zn1 Zn 0.79061(9) 0.97615(4) 0.37930(4) 0.0426(3) Uani 1 1 d . B .
Zn2 Zn 0.0000 0.5000 0.0000 0.0262(3) Uani 1 2 d S . .
O1 O 0.8296(4) 0.4143(3) 0.3052(2) 0.0491(13) Uani 1 1 d . . .
O2 O 0.8178(5) 0.5448(3) 0.3854(2) 0.0530(14) Uani 1 1 d . . .
O3 O 0.7014(4) 0.4143(3) 0.3928(2) 0.0500(13) Uani 1 1 d . . .
O1A O 0.5812(5) 0.9771(3) 0.3546(3) 0.0702(17) Uani 1 1 d . . .
C1A C 0.5101(13) 1.0223(9) 0.3991(8) 0.084 Uiso 0.67 1 d PD B 1
H1A1 H 0.4837 0.9925 0.4345 0.084 Uiso 0.67 1 calc PR B 1
H1A2 H 0.5531 1.0811 0.4232 0.084 Uiso 0.67 1 calc PR B 1
C2A C 0.4146(15) 1.0150(10) 0.3391(8) 0.105 Uiso 0.67 1 d PD B 1
H2A1 H 0.4525 1.0176 0.2978 0.105 Uiso 0.67 1 calc PR B 1
H2A2 H 0.3659 1.0612 0.3470 0.105 Uiso 0.67 1 calc PR B 1
H2A3 H 0.3558 0.9611 0.3288 0.105 Uiso 0.67 1 calc PR B 1
C1AA C 0.515(3) 0.9005(18) 0.3417(15) 0.084 Uiso 0.33 1 d PD B 2
H1A3 H 0.4901 0.8885 0.3853 0.084 Uiso 0.33 1 calc PR B 2
H1A4 H 0.5629 0.8571 0.3224 0.084 Uiso 0.33 1 calc PR B 2
C2AA C 0.412(3) 0.908(2) 0.2909(16) 0.105 Uiso 0.33 1 d PD B 2
H2A4 H 0.3470 0.9293 0.3146 0.105 Uiso 0.33 1 calc PR B 2
H2A5 H 0.3745 0.8525 0.2580 0.105 Uiso 0.33 1 calc PR B 2
H2A6 H 0.4404 0.9468 0.2632 0.105 Uiso 0.33 1 calc PR B 2
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'
S S 0.1246 0.1234 '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
N1 C1 C20 125.6(5) . .
N1 C1 C2 108.6(5) . .
C20 C1 C2 125.8(5) . .
C3 C2 C1 107.6(5) . .
C3 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
C2 C3 C4 107.0(5) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
N1 C4 C5 124.7(5) . .
N1 C4 C3 109.4(5) . .
C5 C4 C3 125.9(5) . .
C6 C5 C4 126.6(5) . .
C6 C5 C21 117.5(5) . .
C4 C5 C21 115.6(5) . .
N2 C6 C5 124.8(5) . .
N2 C6 C7 109.4(5) . .
C5 C6 C7 125.7(5) . .
C8 C7 C6 107.0(5) . .
C8 C7 H7 126.5 . .
C6 C7 H7 126.5 . .
C7 C8 C9 107.5(5) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
N2 C9 C10 124.3(5) . .
N2 C9 C8 109.9(5) . .
C10 C9 C8 125.8(5) . .
C9 C10 C11 125.1(6) . .
C9 C10 C26 118.2(5) . .
C11 C10 C26 116.6(5) . .
N3 C11 C10 126.1(6) . .
N3 C11 C12 108.9(5) . .
C10 C11 C12 124.9(5) . .
C13 C12 C11 107.7(5) . .
C13 C12 H12 126.1 . .
C11 C12 H12 126.1 . .
C12 C13 C14 107.2(5) . .
C12 C13 H13 126.4 . .
C14 C13 H13 126.4 . .
N3 C14 C15 123.9(5) . .
N3 C14 C13 109.2(5) . .
C15 C14 C13 126.9(6) . .
C16 C15 C14 126.1(6) . .
C16 C15 C32 116.8(5) . .
C14 C15 C32 117.1(5) . .
N4 C16 C15 122.9(6) . .
N4 C16 C17 110.1(5) . .
C15 C16 C17 127.0(6) . .
C18 C17 C16 107.1(5) . .
C18 C17 H17 126.4 . .
C16 C17 H17 126.4 . .
C17 C18 C19 107.6(5) . .
C17 C18 H18 126.2 . .
C19 C18 H18 126.2 . .
N4 C19 C20 124.5(5) . .
N4 C19 C18 110.3(5) . .
C20 C19 C18 125.2(5) . .
C1 C20 C19 125.7(5) . .
C1 C20 C37 118.6(5) . .
C19 C20 C37 115.6(5) . .
C5 C21 S2 125.3(5) . .
C5 C21 S1 119.2(5) . .
S2 C21 S1 115.3(3) . .
C23 C22 S1 116.0(5) . .
C23 C22 S3 123.1(5) . .
S1 C22 S3 120.8(4) . .
C22 C23 S4 121.8(5) . .
C22 C23 S2 115.0(5) . .
S4 C23 S2 123.1(4) . .
S3 C24 H24A 109.5 . .
S3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
S3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
S4 C25 H25A 109.5 . .
S4 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
S4 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C31 C26 C27 119.0(6) . .
C31 C26 C10 118.1(6) . .
C27 C26 C10 122.9(7) . .
C28 C27 C26 119.7(7) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C29 C28 C27 120.1(6) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 121.0(6) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C29 C30 C31 119.0(7) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
C30 C31 C26 121.1(7) . .
C30 C31 H31 119.5 . .
C26 C31 H31 119.5 . .
C15 C32 S6 122.1(5) . .
C15 C32 S5 123.1(5) . .
S6 C32 S5 114.8(4) . .
C34 C33 S5 114.7(5) . .
C34 C33 S7 122.3(5) . .
S5 C33 S7 123.0(4) . .
C33 C34 S6 115.9(5) . .
C33 C34 S8 121.3(5) . .
S6 C34 S8 122.8(4) . .
S7 C35 H35A 109.5 . .
S7 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
S7 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
S8 C36 H36A 109.5 . .
S8 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
S8 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C42 C37 C38 119.1(6) . .
C42 C37 C20 121.7(6) . .
C38 C37 C20 119.1(5) . .
C37 C38 C39 119.3(6) . .
C37 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
C40 C39 C38 121.0(7) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C39 C40 C41 119.5(6) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C40 C41 C42 120.1(6) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C37 C42 C41 121.0(6) . .
C37 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
N5 C43 C52 126.1(5) . 2_565
N5 C43 C44 109.8(5) . .
C52 C43 C44 124.1(5) 2_565 .
C45 C44 C43 106.9(5) . .
C45 C44 H44 126.5 . .
C43 C44 H44 126.5 . .
C44 C45 C46 108.0(5) . .
C44 C45 H45 126.0 . .
C46 C45 H45 126.0 . .
N5 C46 C47 126.6(5) . .
N5 C46 C45 109.2(5) . .
C47 C46 C45 124.2(5) . .
C48 C47 C46 123.7(5) . .
C48 C47 C53 118.5(5) . .
C46 C47 C53 117.8(5) . .
C47 C48 N6 125.4(5) . .
C47 C48 C49 124.2(5) . .
N6 C48 C49 110.3(5) . .
C50 C49 C48 106.5(5) . .
C50 C49 H49 126.8 . .
C48 C49 H49 126.8 . .
C49 C50 C51 108.0(5) . .
C49 C50 H50 126.0 . .
C51 C50 H50 126.0 . .
N6 C51 C52 125.6(5) . .
N6 C51 C50 110.0(5) . .
C52 C51 C50 124.3(5) . .
C51 C52 C43 123.4(5) . 2_565
C51 C52 C59 118.5(5) . .
C43 C52 C59 118.1(5) 2_565 .
C54 C53 C58 117.8(5) . .
C54 C53 C47 121.2(5) . .
C58 C53 C47 120.9(6) . .
C53 C54 C55 121.9(6) . .
C53 C54 H54 119.1 . .
C55 C54 H54 119.1 . .
C56 C55 C54 119.6(6) . .
C56 C55 H55 120.2 . .
C54 C55 H55 120.2 . .
C57 C56 C55 119.2(5) . .
C57 C56 S9 120.3(4) . .
C55 C56 S9 120.5(5) . .
C56 C57 C58 119.9(5) . .
C56 C57 H57 120.1 . .
C58 C57 H57 120.1 . .
C57 C58 C53 121.6(6) . .
C57 C58 H58 119.2 . .
C53 C58 H58 119.2 . .
C60 C59 C64 118.5(5) . .
C60 C59 C52 121.4(5) . .
C64 C59 C52 120.1(5) . .
C61 C60 C59 120.9(5) . .
C61 C60 H60 119.6 . .
C59 C60 H60 119.6 . .
C60 C61 C62 120.3(6) . .
C60 C61 H61 119.8 . .
C62 C61 H61 119.8 . .
C63 C62 C61 119.0(5) . .
C63 C62 S10 122.0(4) . .
C61 C62 S10 118.9(4) . .
C62 C63 C64 121.1(5) . .
C62 C63 H63 119.4 . .
C64 C63 H63 119.4 . .
C63 C64 C59 120.2(6) . .
C63 C64 H64 119.9 . .
C59 C64 H64 119.9 . .
C4 N1 C1 107.3(5) . .
C4 N1 Zn1 126.5(4) . .
C1 N1 Zn1 126.1(4) . .
C6 N2 C9 106.3(5) . .
C6 N2 Zn1 124.3(4) . .
C9 N2 Zn1 124.8(4) . .
C14 N3 C11 106.8(5) . .
C14 N3 Zn1 127.6(4) . .
C11 N3 Zn1 125.3(4) . .
C16 N4 C19 104.8(5) . .
C16 N4 Zn1 126.2(4) . .
C19 N4 Zn1 125.2(4) . .
C43 N5 C46 106.0(4) . .
C43 N5 Zn2 127.2(4) . .
C46 N5 Zn2 126.4(3) . .
C51 N6 C48 105.2(4) . .
C51 N6 Zn2 127.2(4) . .
C48 N6 Zn2 127.6(4) . .
C21 S1 C22 96.6(3) . .
C21 S2 C23 97.1(3) . .
C22 S3 C24 102.8(4) . .
C23 S4 C25 102.1(3) . .
C32 S5 C33 97.3(3) . .
C32 S6 C34 97.3(3) . .
C33 S7 C35 102.7(4) . .
C34 S8 C36 101.6(3) . .
O2 S9 O1 114.5(3) . .
O2 S9 O3 111.9(3) . .
O1 S9 O3 112.1(3) . .
O2 S9 C56 105.9(3) . .
O1 S9 C56 105.6(3) . .
O3 S9 C56 106.1(3) . .
O4 S10 O6 117.2(5) . .
O6A S10 O4A 114.2(5) . .
O5A S10 O4A 110.7(4) . .
O4 S10 O5 112.0(4) . .
O6 S10 O5 109.5(4) . .
O6A S10 C62 108.6(4) . .
O4 S10 C62 107.5(4) . .
O6 S10 C62 106.3(4) . .
O5A S10 C62 105.0(4) . .
O4A S10 C62 103.6(4) . .
O5 S10 C62 103.2(4) . .
N3 Zn1 N4 88.61(19) . .
N3 Zn1 N1 167.8(2) . .
N4 Zn1 N1 89.62(18) . .
N3 Zn1 N2 89.76(19) . .
N4 Zn1 N2 167.7(2) . .
N1 Zn1 N2 89.39(18) . .
N3 Zn1 O1A 98.6(2) . .
N4 Zn1 O1A 98.2(2) . .
N1 Zn1 O1A 93.7(2) . .
N2 Zn1 O1A 94.2(2) . .
N5 Zn2 N5 180.000(1) . 2_565
N5 Zn2 N6 90.06(17) . 2_565
N5 Zn2 N6 89.94(17) 2_565 2_565
N5 Zn2 N6 89.94(17) . .
N5 Zn2 N6 90.06(17) 2_565 .
N6 Zn2 N6 180.000(1) 2_565 .
C1AA O1A C1A 99.8(15) . .
C1AA O1A Zn1 110.6(13) . .
C1A O1A Zn1 128.0(6) . .
C2A C1A O1A 89.0(11) . .
C2A C1A H1A1 113.8 . .
O1A C1A H1A1 113.8 . .
C2A C1A H1A2 113.8 . .
O1A C1A H1A2 113.8 . .
H1A1 C1A H1A2 111.0 . .
O1A C1AA C2AA 98(2) . .
O1A C1AA H1A3 112.1 . .
C2AA C1AA H1A3 112.1 . .
O1A C1AA H1A4 112.1 . .
C2AA C1AA H1A4 112.1 . .
H1A3 C1AA H1A4 109.8 . .
C1AA C2AA H2A4 109.5 . .
C1AA C2AA H2A5 109.5 . .
H2A4 C2AA H2A5 109.5 . .
C1AA C2AA H2A6 109.5 . .
H2A4 C2AA H2A6 109.5 . .
H2A5 C2AA H2A6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.386(7) .
C1 C20 1.401(8) .
C1 C2 1.437(8) .
C2 C3 1.352(7) .
C2 H2 0.9500 .
C3 C4 1.446(8) .
C3 H3 0.9500 .
C4 N1 1.358(7) .
C4 C5 1.410(7) .
C5 C6 1.395(8) .
C5 C21 1.470(8) .
C6 N2 1.371(7) .
C6 C7 1.456(8) .
C7 C8 1.349(8) .
C7 H7 0.9500 .
C8 C9 1.431(8) .
C8 H8 0.9500 .
C9 N2 1.384(7) .
C9 C10 1.402(8) .
C10 C11 1.416(8) .
C10 C26 1.494(8) .
C11 N3 1.377(7) .
C11 C12 1.430(8) .
C12 C13 1.344(8) .
C12 H12 0.9500 .
C13 C14 1.436(8) .
C13 H13 0.9500 .
C14 N3 1.368(8) .
C14 C15 1.418(8) .
C15 C16 1.409(8) .
C15 C32 1.482(8) .
C16 N4 1.380(7) .
C16 C17 1.441(8) .
C17 C18 1.343(8) .
C17 H17 0.9500 .
C18 C19 1.422(8) .
C18 H18 0.9500 .
C19 N4 1.393(7) .
C19 C20 1.405(8) .
C20 C37 1.498(8) .
C21 S2 1.667(6) .
C21 S1 1.685(6) .
C22 C23 1.343(9) .
C22 S1 1.725(7) .
C22 S3 1.754(7) .
C23 S4 1.727(6) .
C23 S2 1.734(6) .
C24 S3 1.752(9) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 S4 1.800(7) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C31 1.387(10) .
C26 C27 1.396(9) .
C27 C28 1.389(8) .
C27 H27 0.9500 .
C28 C29 1.375(9) .
C28 H28 0.9500 .
C29 C30 1.376(10) .
C29 H29 0.9500 .
C30 C31 1.387(9) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 S6 1.677(6) .
C32 S5 1.682(7) .
C33 C34 1.367(9) .
C33 S5 1.717(6) .
C33 S7 1.726(6) .
C34 S6 1.702(6) .
C34 S8 1.737(6) .
C35 S7 1.770(9) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 S8 1.798(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C42 1.373(8) .
C37 C38 1.388(9) .
C38 C39 1.390(8) .
C38 H38 0.9500 .
C39 C40 1.369(9) .
C39 H39 0.9500 .
C40 C41 1.368(10) .
C40 H40 0.9500 .
C41 C42 1.383(8) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 N5 1.372(7) .
C43 C52 1.408(8) 2_565
C43 C44 1.442(8) .
C44 C45 1.337(8) .
C44 H44 0.9500 .
C45 C46 1.433(7) .
C45 H45 0.9500 .
C46 N5 1.385(6) .
C46 C47 1.398(8) .
C47 C48 1.382(7) .
C47 C53 1.501(8) .
C48 N6 1.387(7) .
C48 C49 1.421(8) .
C49 C50 1.364(8) .
C49 H49 0.9500 .
C50 C51 1.410(8) .
C50 H50 0.9500 .
C51 N6 1.386(7) .
C51 C52 1.397(8) .
C52 C43 1.408(8) 2_565
C52 C59 1.473(7) .
C53 C54 1.349(8) .
C53 C58 1.383(7) .
C54 C55 1.386(8) .
C54 H54 0.9500 .
C55 C56 1.385(8) .
C55 H55 0.9500 .
C56 C57 1.363(8) .
C56 S9 1.778(6) .
C57 C58 1.379(8) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.392(8) .
C59 C64 1.401(8) .
C60 C61 1.383(8) .
C60 H60 0.9500 .
C61 C62 1.397(8) .
C61 H61 0.9500 .
C62 C63 1.376(8) .
C62 S10 1.770(6) .
C63 C64 1.388(8) .
C63 H63 0.9500 .
C64 H64 0.9500 .
N1 Zn1 2.062(5) .
N2 Zn1 2.076(5) .
N3 Zn1 2.052(5) .
N4 Zn1 2.057(5) .
N5 Zn2 2.001(4) .
N6 Zn2 2.009(5) .
S9 O2 1.433(4) .
S9 O1 1.443(5) .
S9 O3 1.458(5) .
S10 O6A 1.417(6) .
S10 O4 1.422(6) .
S10 O6 1.442(6) .
S10 O5A 1.465(6) .
S10 O4A 1.477(6) .
S10 O5 1.497(6) .
Zn1 O1A 2.193(6) .
Zn2 N5 2.001(4) 2_565
Zn2 N6 2.009(5) 2_565
O1A C1AA 1.32(3) .
O1A C1A 1.430(14) .
C1A C2A 1.347(15) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C1AA C2AA 1.345(17) .
C1AA H1A3 0.9900 .
C1AA H1A4 0.9900 .
C2AA H2A4 0.9800 .
C2AA H2A5 0.9800 .
C2AA H2A6 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -1.9(7) . .
C20 C1 C2 C3 175.4(6) . .
C1 C2 C3 C4 0.3(7) . .
C2 C3 C4 N1 1.5(7) . .
C2 C3 C4 C5 -177.3(6) . .
N1 C4 C5 C6 8.1(10) . .
C3 C4 C5 C6 -173.3(6) . .
N1 C4 C5 C21 -166.5(6) . .
C3 C4 C5 C21 12.1(9) . .
C4 C5 C6 N2 5.2(11) . .
C21 C5 C6 N2 179.7(6) . .
C4 C5 C6 C7 -170.2(6) . .
C21 C5 C6 C7 4.3(10) . .
N2 C6 C7 C8 2.0(7) . .
C5 C6 C7 C8 178.0(6) . .
C6 C7 C8 C9 -0.9(7) . .
C7 C8 C9 N2 -0.4(8) . .
C7 C8 C9 C10 -178.7(7) . .
N2 C9 C10 C11 -4.4(12) . .
C8 C9 C10 C11 173.7(7) . .
N2 C9 C10 C26 178.8(7) . .
C8 C9 C10 C26 -3.1(11) . .
C9 C10 C11 N3 -14.9(13) . .
C26 C10 C11 N3 162.0(7) . .
C9 C10 C11 C12 168.9(8) . .
C26 C10 C11 C12 -14.3(12) . .
N3 C11 C12 C13 -1.2(9) . .
C10 C11 C12 C13 175.6(7) . .
C11 C12 C13 C14 -0.9(9) . .
C12 C13 C14 N3 2.8(9) . .
C12 C13 C14 C15 -175.2(7) . .
N3 C14 C15 C16 10.7(13) . .
C13 C14 C15 C16 -171.6(8) . .
N3 C14 C15 C32 -169.3(7) . .
C13 C14 C15 C32 8.3(12) . .
C14 C15 C16 N4 8.8(12) . .
C32 C15 C16 N4 -171.2(6) . .
C14 C15 C16 C17 -173.4(7) . .
C32 C15 C16 C17 6.6(11) . .
N4 C16 C17 C18 2.6(8) . .
C15 C16 C17 C18 -175.4(7) . .
C16 C17 C18 C19 -1.5(8) . .
C17 C18 C19 N4 -0.1(8) . .
C17 C18 C19 C20 179.6(7) . .
N1 C1 C20 C19 -4.8(11) . .
C2 C1 C20 C19 178.3(6) . .
N1 C1 C20 C37 172.9(6) . .
C2 C1 C20 C37 -4.0(10) . .
N4 C19 C20 C1 -9.8(11) . .
C18 C19 C20 C1 170.5(6) . .
N4 C19 C20 C37 172.4(6) . .
C18 C19 C20 C37 -7.2(10) . .
C6 C5 C21 S2 60.0(8) . .
C4 C5 C21 S2 -124.9(6) . .
C6 C5 C21 S1 -116.3(6) . .
C4 C5 C21 S1 58.8(7) . .
S1 C22 C23 S4 179.1(4) . .
S3 C22 C23 S4 -1.4(9) . .
S1 C22 C23 S2 1.4(7) . .
S3 C22 C23 S2 -179.1(4) . .
C9 C10 C26 C31 118.0(8) . .
C11 C10 C26 C31 -59.1(9) . .
C9 C10 C26 C27 -60.3(10) . .
C11 C10 C26 C27 122.6(7) . .
C31 C26 C27 C28 1.4(10) . .
C10 C26 C27 C28 179.7(6) . .
C26 C27 C28 C29 -0.8(9) . .
C27 C28 C29 C30 -0.9(10) . .
C28 C29 C30 C31 1.9(11) . .
C29 C30 C31 C26 -1.2(11) . .
C27 C26 C31 C30 -0.4(11) . .
C10 C26 C31 C30 -178.8(7) . .
C16 C15 C32 S6 49.6(9) . .
C14 C15 C32 S6 -130.4(6) . .
C16 C15 C32 S5 -128.7(6) . .
C14 C15 C32 S5 51.3(9) . .
S5 C33 C34 S6 1.3(7) . .
S7 C33 C34 S6 -178.9(3) . .
S5 C33 C34 S8 -177.6(3) . .
S7 C33 C34 S8 2.2(8) . .
C1 C20 C37 C42 -70.3(8) . .
C19 C20 C37 C42 107.6(7) . .
C1 C20 C37 C38 113.8(7) . .
C19 C20 C37 C38 -68.3(8) . .
C42 C37 C38 C39 0.0(9) . .
C20 C37 C38 C39 176.0(6) . .
C37 C38 C39 C40 -1.3(10) . .
C38 C39 C40 C41 1.6(10) . .
C39 C40 C41 C42 -0.7(10) . .
C38 C37 C42 C41 0.9(9) . .
C20 C37 C42 C41 -174.9(6) . .
C40 C41 C42 C37 -0.6(10) . .
N5 C43 C44 C45 -1.7(7) . .
C52 C43 C44 C45 178.5(6) 2_565 .
C43 C44 C45 C46 0.7(7) . .
C44 C45 C46 N5 0.4(7) . .
C44 C45 C46 C47 179.8(6) . .
N5 C46 C47 C48 6.1(10) . .
C45 C46 C47 C48 -173.2(6) . .
N5 C46 C47 C53 -174.5(5) . .
C45 C46 C47 C53 6.2(9) . .
C46 C47 C48 N6 -0.8(10) . .
C53 C47 C48 N6 179.8(5) . .
C46 C47 C48 C49 179.6(6) . .
C53 C47 C48 C49 0.2(9) . .
C47 C48 C49 C50 -177.5(6) . .
N6 C48 C49 C50 2.9(7) . .
C48 C49 C50 C51 -2.2(7) . .
C49 C50 C51 N6 0.9(7) . .
C49 C50 C51 C52 -175.7(6) . .
N6 C51 C52 C43 -0.7(10) . 2_565
C50 C51 C52 C43 175.3(6) . 2_565
N6 C51 C52 C59 179.8(5) . .
C50 C51 C52 C59 -4.2(9) . .
C48 C47 C53 C54 64.0(8) . .
C46 C47 C53 C54 -115.4(7) . .
C48 C47 C53 C58 -113.6(6) . .
C46 C47 C53 C58 67.0(8) . .
C58 C53 C54 C55 0.8(9) . .
C47 C53 C54 C55 -176.9(6) . .
C53 C54 C55 C56 0.6(10) . .
C54 C55 C56 C57 -1.4(9) . .
C54 C55 C56 S9 177.5(5) . .
C55 C56 C57 C58 0.7(9) . .
S9 C56 C57 C58 -178.2(4) . .
C56 C57 C58 C53 0.8(9) . .
C54 C53 C58 C57 -1.6(9) . .
C47 C53 C58 C57 176.2(5) . .
C51 C52 C59 C60 59.1(8) . .
C43 C52 C59 C60 -120.4(7) 2_565 .
C51 C52 C59 C64 -121.2(6) . .
C43 C52 C59 C64 59.3(8) 2_565 .
C64 C59 C60 C61 2.8(9) . .
C52 C59 C60 C61 -177.5(6) . .
C59 C60 C61 C62 -2.2(10) . .
C60 C61 C62 C63 0.0(9) . .
C60 C61 C62 S10 -177.4(5) . .
C61 C62 C63 C64 1.4(10) . .
S10 C62 C63 C64 178.8(5) . .
C62 C63 C64 C59 -0.7(10) . .
C60 C59 C64 C63 -1.4(9) . .
C52 C59 C64 C63 178.9(6) . .
C5 C4 N1 C1 176.1(6) . .
C3 C4 N1 C1 -2.7(7) . .
C5 C4 N1 Zn1 -2.6(9) . .
C3 C4 N1 Zn1 178.6(4) . .
C20 C1 N1 C4 -174.4(6) . .
C2 C1 N1 C4 2.9(7) . .
C20 C1 N1 Zn1 4.3(9) . .
C2 C1 N1 Zn1 -178.4(4) . .
C5 C6 N2 C9 -178.2(6) . .
C7 C6 N2 C9 -2.1(7) . .
C5 C6 N2 Zn1 -21.6(9) . .
C7 C6 N2 Zn1 154.5(4) . .
C10 C9 N2 C6 179.9(7) . .
C8 C9 N2 C6 1.6(8) . .
C10 C9 N2 Zn1 23.5(10) . .
C8 C9 N2 Zn1 -154.9(4) . .
C15 C14 N3 C11 174.5(7) . .
C13 C14 N3 C11 -3.5(9) . .
C15 C14 N3 Zn1 -11.3(11) . .
C13 C14 N3 Zn1 170.7(5) . .
C10 C11 N3 C14 -173.9(8) . .
C12 C11 N3 C14 2.9(9) . .
C10 C11 N3 Zn1 11.8(11) . .
C12 C11 N3 Zn1 -171.5(5) . .
C15 C16 N4 C19 175.6(7) . .
C17 C16 N4 C19 -2.6(8) . .
C15 C16 N4 Zn1 -25.7(10) . .
C17 C16 N4 Zn1 156.1(5) . .
C20 C19 N4 C16 -178.0(7) . .
C18 C19 N4 C16 1.7(8) . .
C20 C19 N4 Zn1 23.0(10) . .
C18 C19 N4 Zn1 -157.3(5) . .
C52 C43 N5 C46 -178.3(6) 2_565 .
C44 C43 N5 C46 1.9(6) . .
C52 C43 N5 Zn2 8.6(9) 2_565 .
C44 C43 N5 Zn2 -171.2(4) . .
C47 C46 N5 C43 179.2(6) . .
C45 C46 N5 C43 -1.4(6) . .
C47 C46 N5 Zn2 -7.6(8) . .
C45 C46 N5 Zn2 171.8(4) . .
C52 C51 N6 C48 177.4(6) . .
C50 C51 N6 C48 0.9(6) . .
C52 C51 N6 Zn2 -2.2(9) . .
C50 C51 N6 Zn2 -178.7(4) . .
C47 C48 N6 C51 178.0(6) . .
C49 C48 N6 C51 -2.3(7) . .
C47 C48 N6 Zn2 -2.4(9) . .
C49 C48 N6 Zn2 177.3(4) . .
C5 C21 S1 C22 175.7(5) . .
S2 C21 S1 C22 -1.0(4) . .
C23 C22 S1 C21 -0.3(6) . .
S3 C22 S1 C21 -179.8(4) . .
C5 C21 S2 C23 -174.8(5) . .
S1 C21 S2 C23 1.6(4) . .
C22 C23 S2 C21 -1.8(6) . .
S4 C23 S2 C21 -179.5(4) . .
C23 C22 S3 C24 -162.2(6) . .
S1 C22 S3 C24 17.3(6) . .
C22 C23 S4 C25 168.7(6) . .
S2 C23 S4 C25 -13.8(5) . .
C15 C32 S5 C33 177.1(6) . .
S6 C32 S5 C33 -1.2(4) . .
C34 C33 S5 C32 -0.1(6) . .
S7 C33 S5 C32 -179.8(4) . .
C15 C32 S6 C34 -176.5(5) . .
S5 C32 S6 C34 1.8(4) . .
C33 C34 S6 C32 -1.9(6) . .
S8 C34 S6 C32 177.0(4) . .
C34 C33 S7 C35 -157.4(6) . .
S5 C33 S7 C35 22.3(5) . .
C33 C34 S8 C36 175.0(5) . .
S6 C34 S8 C36 -3.9(5) . .
C57 C56 S9 O2 -66.8(6) . .
C55 C56 S9 O2 114.3(5) . .
C57 C56 S9 O1 171.4(5) . .
C55 C56 S9 O1 -7.5(6) . .
C57 C56 S9 O3 52.2(5) . .
C55 C56 S9 O3 -126.7(5) . .
C63 C62 S10 O6A 142.2(7) . .
C61 C62 S10 O6A -40.4(7) . .
C63 C62 S10 O4 -1.7(7) . .
C61 C62 S10 O4 175.7(6) . .
C63 C62 S10 O6 -128.0(7) . .
C61 C62 S10 O6 49.4(7) . .
C63 C62 S10 O5A 20.1(7) . .
C61 C62 S10 O5A -162.5(6) . .
C63 C62 S10 O4A -96.1(7) . .
C61 C62 S10 O4A 81.3(7) . .
C63 C62 S10 O5 116.9(6) . .
C61 C62 S10 O5 -65.8(6) . .
C14 N3 Zn1 N4 -1.9(7) . .
C11 N3 Zn1 N4 171.3(7) . .
C14 N3 Zn1 N1 -83.6(11) . .
C11 N3 Zn1 N1 89.6(11) . .
C14 N3 Zn1 N2 -169.7(7) . .
C11 N3 Zn1 N2 3.5(6) . .
C14 N3 Zn1 O1A 96.2(7) . .
C11 N3 Zn1 O1A -90.6(6) . .
C16 N4 Zn1 N3 19.6(6) . .
C19 N4 Zn1 N3 174.2(6) . .
C16 N4 Zn1 N1 -172.5(6) . .
C19 N4 Zn1 N1 -17.9(6) . .
C16 N4 Zn1 N2 102.1(10) . .
C19 N4 Zn1 N2 -103.2(9) . .
C16 N4 Zn1 O1A -78.8(6) . .
C19 N4 Zn1 O1A 75.8(6) . .
C4 N1 Zn1 N3 -94.6(10) . .
C1 N1 Zn1 N3 86.8(10) . .
C4 N1 Zn1 N4 -176.3(5) . .
C1 N1 Zn1 N4 5.2(5) . .
C4 N1 Zn1 N2 -8.6(5) . .
C1 N1 Zn1 N2 172.9(5) . .
C4 N1 Zn1 O1A 85.6(5) . .
C1 N1 Zn1 O1A -93.0(5) . .
C6 N2 Zn1 N3 -172.4(6) . .
C9 N2 Zn1 N3 -20.0(5) . .
C6 N2 Zn1 N4 105.2(9) . .
C9 N2 Zn1 N4 -102.4(10) . .
C6 N2 Zn1 N1 19.8(5) . .
C9 N2 Zn1 N1 172.2(5) . .
C6 N2 Zn1 O1A -73.8(5) . .
C9 N2 Zn1 O1A 78.6(5) . .
C43 N5 Zn2 N6 -4.6(5) . 2_565
C46 N5 Zn2 N6 -176.4(5) . 2_565
C43 N5 Zn2 N6 175.4(5) . .
C46 N5 Zn2 N6 3.6(5) . .
C51 N6 Zn2 N5 -179.6(5) . .
C48 N6 Zn2 N5 1.0(5) . .
C51 N6 Zn2 N5 0.4(5) . 2_565
C48 N6 Zn2 N5 -179.0(5) . 2_565
N3 Zn1 O1A C1AA -89.7(14) . .
N4 Zn1 O1A C1AA 0.1(14) . .
N1 Zn1 O1A C1AA 90.3(14) . .
N2 Zn1 O1A C1AA 179.9(14) . .
N3 Zn1 O1A C1A 31.9(9) . .
N4 Zn1 O1A C1A 121.8(9) . .
N1 Zn1 O1A C1A -148.1(9) . .
N2 Zn1 O1A C1A -58.4(9) . .
C1AA O1A C1A C2A -75.1(15) . .
Zn1 O1A C1A C2A 158.9(8) . .
C1A O1A C1AA C2AA 77(2) . .
Zn1 O1A C1AA C2AA -145.6(19) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 152 42 ' '
2 0.440 0.956 0.095 45 14 ' '
3 0.560 0.044 0.905 45 14 ' '
