#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:39:14 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/97/4129723.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_4129723
loop_
_publ_author_name
'Ronson, Tanya K.'
'Roberts, Derrick A.'
'Black, Samuel P.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Stacking Interactions Drive Selective Self-Assembly and Self-Sorting of
 Pyrene-Based M(II)4L6 Architectures.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14502
_journal_page_last               14512
_journal_paper_doi               10.1021/jacs.5b09920
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C236 H148 N28 O8 Zn4, 4(C2 F6 N O4 S2), 4(B F4), 7(C2 H3 N)'
_chemical_formula_sum            'C258 H169 B4 F40 N39 O24 S8 Zn4'
_chemical_formula_weight         5520.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 104.428(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8197(7)
_cell_length_b                   47.047(2)
_cell_length_c                   20.2550(9)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      100.835
_cell_measurement_theta_min      4.881
_cell_volume                     13676.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42942
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        50.500
_diffrn_reflns_theta_max         50.498
_diffrn_reflns_theta_min         2.440
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             5620
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1962
_refine_ls_number_reflns         14011
_refine_ls_number_restraints     4160
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1576P)²+53.9177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2670
_refine_ls_wR_factor_ref         0.2844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10438
_reflns_number_total             14011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b09920_si_008.cif
_cod_data_source_block           jn1435_sq_d
_cod_original_cell_volume        13676.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4129723
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.863
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.48996(8) 0.12780(2) 0.45629(6) 0.0606(4) Uani 1 1 d . . . . .
Zn2 Zn 0.97206(7) 0.48301(2) 0.74374(5) 0.0516(4) Uani 1 1 d . . . . .
N1 N 0.3573(6) 0.11838(15) 0.4764(4) 0.073(2) Uani 1 1 d D U . . .
N2 N 0.5111(6) 0.14082(14) 0.5611(4) 0.0670(19) Uani 1 1 d D U . . .
N3 N 0.8592(4) 0.46147(13) 0.7706(3) 0.0508(16) Uani 1 1 d D U . . .
N4 N 1.0153(5) 0.48225(13) 0.8536(3) 0.0556(17) Uani 1 1 d D U . . .
C1 C 0.2811(7) 0.1077(2) 0.4343(6) 0.090(3) Uani 1 1 d D U . . .
H1 H 0.2851 0.1016 0.3904 0.108 Uiso 1 1 calc R U . . .
C2 C 0.1969(9) 0.1052(3) 0.4510(7) 0.119(4) Uani 1 1 d D U . . .
H2 H 0.1437 0.0975 0.4200 0.143 Uiso 1 1 calc R U . . .
C3 C 0.1933(10) 0.1143(4) 0.5143(8) 0.145(5) Uani 1 1 d D U . . .
H3 H 0.1364 0.1130 0.5277 0.174 Uiso 1 1 calc R U . . .
C4 C 0.2704(9) 0.1251(3) 0.5587(7) 0.129(4) Uani 1 1 d D U . . .
H4 H 0.2676 0.1314 0.6028 0.154 Uiso 1 1 calc R U . . .
C5 C 0.3537(7) 0.1270(2) 0.5383(5) 0.088(3) Uani 1 1 d D U . . .
C6 C 0.4397(7) 0.1384(2) 0.5823(5) 0.077(2) Uani 1 1 d D U . . .
H6 H 0.4411 0.1439 0.6277 0.093 Uiso 1 1 calc R U . . .
C7 C 0.5949(6) 0.15251(17) 0.6039(4) 0.065(2) Uani 1 1 d D U . . .
C8 C 0.5996(7) 0.18147(16) 0.6177(4) 0.064(2) Uani 1 1 d D U . . .
H8 H 0.5460 0.1929 0.6009 0.076 Uiso 1 1 calc R U . . .
C9 C 0.6808(6) 0.19404(16) 0.6556(4) 0.062(2) Uani 1 1 d D U . . .
C10 C 0.7590(7) 0.17655(17) 0.6790(4) 0.069(2) Uani 1 1 d D U . . .
H10 H 0.8157 0.1845 0.7050 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7542(7) 0.14769(17) 0.6646(4) 0.068(2) Uani 1 1 d D U . . .
H11 H 0.8080 0.1362 0.6802 0.082 Uiso 1 1 calc R U . . .
C12 C 0.6726(7) 0.13552(18) 0.6280(4) 0.070(2) Uani 1 1 d D U . . .
H12 H 0.6695 0.1157 0.6193 0.084 Uiso 1 1 calc R U . . .
C13 C 0.6844(6) 0.22529(16) 0.6685(4) 0.061(2) Uani 1 1 d D U . . .
C14 C 0.6024(6) 0.24075(16) 0.6610(4) 0.062(2) Uani 1 1 d D U . . .
H14 H 0.5446 0.2310 0.6534 0.075 Uiso 1 1 calc R U . . .
C15 C 0.6039(6) 0.27038(16) 0.6646(4) 0.0564(19) Uani 1 1 d D U . . .
C16 C 0.6903(5) 0.28513(15) 0.6783(4) 0.0494(17) Uani 1 1 d D U . . .
C17 C 0.7738(6) 0.26941(16) 0.6910(4) 0.059(2) Uani 1 1 d D U . . .
C18 C 0.7685(6) 0.23947(17) 0.6844(4) 0.062(2) Uani 1 1 d D U . . .
H18 H 0.8246 0.2288 0.6912 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6914(5) 0.31504(15) 0.6777(4) 0.0502(18) Uani 1 1 d D U . . .
C20 C 0.6074(5) 0.33057(16) 0.6618(4) 0.0518(18) Uani 1 1 d D U . . .
C21 C 0.6118(6) 0.36031(16) 0.6597(4) 0.056(2) Uani 1 1 d D U . . .
H21 H 0.5555 0.3709 0.6465 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6960(5) 0.37477(15) 0.6763(4) 0.0507(18) Uani 1 1 d D U . . .
C23 C 0.7779(6) 0.35914(16) 0.6922(4) 0.055(2) Uani 1 1 d D U . . .
H23 H 0.8359 0.3689 0.7025 0.066 Uiso 1 1 calc R U . . .
C24 C 0.7771(5) 0.32930(16) 0.6935(4) 0.0532(19) Uani 1 1 d D U . . .
C25 C 0.5203(6) 0.28672(17) 0.6532(5) 0.067(2) Uani 1 1 d D U . . .
H25 H 0.4624 0.2772 0.6477 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5213(6) 0.31553(17) 0.6500(5) 0.064(2) Uani 1 1 d D U . . .
H26 H 0.4642 0.3257 0.6398 0.076 Uiso 1 1 calc R U . . .
C27 C 0.8597(6) 0.28470(17) 0.7072(5) 0.069(2) Uani 1 1 d D U . . .
H27 H 0.9166 0.2744 0.7169 0.082 Uiso 1 1 calc R U . . .
C28 C 0.8624(6) 0.31299(17) 0.7093(4) 0.062(2) Uani 1 1 d D U . . .
H28 H 0.9207 0.3225 0.7212 0.074 Uiso 1 1 calc R U . . .
C29 C 0.7002(5) 0.40656(16) 0.6766(4) 0.0536(19) Uani 1 1 d D U . . .
C30 C 0.7706(5) 0.41962(15) 0.7243(4) 0.0501(19) Uani 1 1 d D U . . .
H30 H 0.8122 0.4085 0.7577 0.060 Uiso 1 1 calc R U . . .
C31 C 0.7811(5) 0.44888(16) 0.7236(4) 0.0531(19) Uani 1 1 d D U . . .
C32 C 0.7197(5) 0.46540(17) 0.6776(4) 0.057(2) Uani 1 1 d D U . . .
H32 H 0.7273 0.4854 0.6772 0.069 Uiso 1 1 calc R U . . .
C33 C 0.6463(6) 0.45232(17) 0.6317(5) 0.061(2) Uani 1 1 d D U . . .
H33 H 0.6025 0.4637 0.6005 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6357(6) 0.42346(16) 0.6302(4) 0.057(2) Uani 1 1 d D U . . .
H34 H 0.5852 0.4149 0.5981 0.069 Uiso 1 1 calc R U . . .
C35 C 0.8745(6) 0.45616(16) 0.8341(4) 0.0541(19) Uani 1 1 d D U . . .
H35 H 0.8303 0.4455 0.8507 0.065 Uiso 1 1 calc R U . . .
C36 C 0.9582(6) 0.46610(17) 0.8808(4) 0.059(2) Uani 1 1 d D U . . .
C37 C 0.9796(7) 0.4594(2) 0.9484(4) 0.073(2) Uani 1 1 d D U . . .
H37 H 0.9386 0.4480 0.9666 0.088 Uiso 1 1 calc R U . . .
C38 C 1.0621(7) 0.4694(2) 0.9904(5) 0.087(3) Uani 1 1 d D U . . .
H38 H 1.0786 0.4650 1.0376 0.104 Uiso 1 1 calc R U . . .
C39 C 1.1196(7) 0.4858(2) 0.9625(5) 0.083(3) Uani 1 1 d D U . . .
H39 H 1.1766 0.4930 0.9899 0.100 Uiso 1 1 calc R U . . .
C40 C 1.0926(6) 0.49164(19) 0.8936(4) 0.065(2) Uani 1 1 d D U . . .
H40 H 1.1323 0.5031 0.8743 0.078 Uiso 1 1 calc R U . . .
N5 N 0.4469(5) 0.12155(14) 0.3489(4) 0.0667(19) Uani 1 1 d D U . . .
N6 N 0.4367(5) 0.17110(14) 0.4151(4) 0.0650(18) Uani 1 1 d D U . . .
N7 N 0.9182(4) 0.48336(13) 0.6307(3) 0.0489(15) Uani 1 1 d D U . . .
N8 N 0.9109(5) 0.52371(13) 0.7245(3) 0.0530(16) Uani 1 1 d D U . . .
C41 C 0.4537(7) 0.0977(2) 0.3159(5) 0.077(3) Uani 1 1 d D U . . .
H41 H 0.4737 0.0809 0.3414 0.092 Uiso 1 1 calc R U . . .
C42 C 0.4326(7) 0.0963(2) 0.2450(5) 0.078(3) Uani 1 1 d D U . . .
H42 H 0.4421 0.0793 0.2225 0.094 Uiso 1 1 calc R U . . .
C43 C 0.3974(8) 0.1203(2) 0.2082(5) 0.090(3) Uani 1 1 d D U . . .
H43 H 0.3781 0.1197 0.1599 0.108 Uiso 1 1 calc R U . . .
C44 C 0.3906(7) 0.1449(2) 0.2420(5) 0.082(3) Uani 1 1 d D U . . .
H44 H 0.3686 0.1617 0.2173 0.098 Uiso 1 1 calc R U . . .
C45 C 0.4162(7) 0.14513(19) 0.3126(4) 0.069(2) Uani 1 1 d D U . . .
C46 C 0.4099(7) 0.17079(19) 0.3518(5) 0.072(2) Uani 1 1 d D U . . .
H46 H 0.3849 0.1876 0.3284 0.086 Uiso 1 1 calc R U . . .
C47 C 0.4251(6) 0.19721(16) 0.4491(4) 0.061(2) Uani 1 1 d D U . . .
C48 C 0.4857(6) 0.21997(16) 0.4501(4) 0.058(2) Uani 1 1 d D U . . .
H48 H 0.5378 0.2181 0.4310 0.069 Uiso 1 1 calc R U . . .
C49 C 0.4688(6) 0.24549(16) 0.4797(5) 0.063(2) Uani 1 1 d D U . . .
C50 C 0.3920(6) 0.24790(19) 0.5077(5) 0.073(2) Uani 1 1 d D U . . .
H50 H 0.3793 0.2656 0.5263 0.088 Uiso 1 1 calc R U . . .
C51 C 0.3339(7) 0.2247(2) 0.5087(6) 0.087(3) Uani 1 1 d D U . . .
H51 H 0.2830 0.2263 0.5292 0.104 Uiso 1 1 calc R U . . .
C52 C 0.3510(7) 0.19949(19) 0.4797(5) 0.077(3) Uani 1 1 d D U . . .
H52 H 0.3121 0.1835 0.4806 0.092 Uiso 1 1 calc R U . . .
C53 C 0.5313(6) 0.27058(16) 0.4824(4) 0.058(2) Uani 1 1 d D U . . .
C54 C 0.6275(5) 0.26698(16) 0.5006(4) 0.0520(19) Uani 1 1 d D U . . .
H54 H 0.6522 0.2483 0.5080 0.062 Uiso 1 1 calc R U . . .
C55 C 0.6885(5) 0.28982(15) 0.5084(4) 0.0481(18) Uani 1 1 d D U . . .
C56 C 0.6507(5) 0.31827(14) 0.4957(4) 0.0457(17) Uani 1 1 d D U . . .
C57 C 0.5537(5) 0.32172(15) 0.4758(4) 0.0530(19) Uani 1 1 d D U . . .
C58 C 0.4951(6) 0.29789(16) 0.4695(5) 0.064(2) Uani 1 1 d D U . . .
H58 H 0.4295 0.3005 0.4562 0.077 Uiso 1 1 calc R U . . .
C59 C 0.7119(5) 0.34151(14) 0.5049(4) 0.0436(16) Uani 1 1 d D U . . .
C60 C 0.8093(5) 0.33760(15) 0.5261(4) 0.0469(17) Uani 1 1 d D U . . .
C61 C 0.8673(6) 0.36169(15) 0.5358(4) 0.0513(19) Uani 1 1 d D U . . .
H61 H 0.9329 0.3592 0.5484 0.062 Uiso 1 1 calc R U . . .
C62 C 0.8313(5) 0.38908(15) 0.5274(4) 0.0472(17) Uani 1 1 d D U . . .
C63 C 0.7357(5) 0.39253(16) 0.5065(4) 0.0501(19) Uani 1 1 d D U . . .
H63 H 0.7106 0.4112 0.4998 0.060 Uiso 1 1 calc R U . . .
C64 C 0.6757(5) 0.36946(15) 0.4949(4) 0.0470(17) Uani 1 1 d D U . . .
C65 C 0.7875(5) 0.28714(16) 0.5291(4) 0.054(2) Uani 1 1 d D U . . .
H65 H 0.8133 0.2686 0.5375 0.065 Uiso 1 1 calc R U . . .
C66 C 0.8462(6) 0.30927(16) 0.5373(4) 0.054(2) Uani 1 1 d D U . . .
H66 H 0.9117 0.3063 0.5504 0.065 Uiso 1 1 calc R U . . .
C67 C 0.5189(6) 0.35026(16) 0.4650(5) 0.062(2) Uani 1 1 d D U . . .
H67 H 0.4535 0.3533 0.4517 0.074 Uiso 1 1 calc R U . . .
C68 C 0.5765(5) 0.37272(16) 0.4731(4) 0.054(2) Uani 1 1 d D U . . .
H68 H 0.5509 0.3913 0.4643 0.065 Uiso 1 1 calc R U . . .
C69 C 0.8954(5) 0.41430(15) 0.5406(4) 0.0486(18) Uani 1 1 d D U . . .
C70 C 0.8745(5) 0.43753(16) 0.5764(4) 0.0508(19) Uani 1 1 d D U . . .
H70 H 0.8210 0.4372 0.5942 0.061 Uiso 1 1 calc R U . . .
C71 C 0.9323(5) 0.46115(16) 0.5858(4) 0.0499(18) Uani 1 1 d D U . . .
C72 C 1.0089(6) 0.46190(18) 0.5597(4) 0.058(2) Uani 1 1 d D U . . .
H72 H 1.0466 0.4785 0.5650 0.070 Uiso 1 1 calc R U . . .
C73 C 1.0319(6) 0.43864(17) 0.5255(4) 0.063(2) Uani 1 1 d D U . . .
H73 H 1.0861 0.4390 0.5085 0.075 Uiso 1 1 calc R U . . .
C74 C 0.9757(5) 0.41505(17) 0.5165(4) 0.058(2) Uani 1 1 d D U . . .
H74 H 0.9918 0.3990 0.4935 0.070 Uiso 1 1 calc R U . . .
C75 C 0.8972(6) 0.50867(16) 0.6108(4) 0.055(2) Uani 1 1 d D U . . .
H75 H 0.8867 0.5130 0.5637 0.066 Uiso 1 1 calc R U . . .
C76 C 0.8888(6) 0.53087(16) 0.6577(4) 0.056(2) Uani 1 1 d D U . . .
C77 C 0.8665(8) 0.55823(19) 0.6374(5) 0.087(3) Uani 1 1 d D U . . .
H77 H 0.8549 0.5633 0.5906 0.104 Uiso 1 1 calc R U . . .
C78 C 0.8612(8) 0.5785(2) 0.6861(5) 0.090(3) Uani 1 1 d D U . . .
H78 H 0.8464 0.5977 0.6729 0.108 Uiso 1 1 calc R U . . .
C79 C 0.8771(7) 0.57081(19) 0.7526(5) 0.082(3) Uani 1 1 d D U . . .
H79 H 0.8701 0.5841 0.7864 0.099 Uiso 1 1 calc R U . . .
C80 C 0.9038(6) 0.54293(17) 0.7699(4) 0.062(2) Uani 1 1 d D U . . .
H80 H 0.9175 0.5376 0.8165 0.074 Uiso 1 1 calc R U . . .
N11 N 0.8960(4) 0.50087(13) 0.2754(3) 0.0487(15) Uani 1 1 d D U . . .
N12 N 0.9498(4) 0.55510(13) 0.2621(3) 0.0529(16) Uani 1 1 d D U . . .
N13 N 0.7381(5) 0.24197(13) 0.3714(3) 0.0549(16) Uani 1 1 d . U . . .
N14 N 0.8220(5) 0.38715(13) 0.3314(3) 0.0521(15) Uani 1 1 d . U . . .
N9 N 0.5557(5) 0.08738(13) 0.4837(3) 0.0629(18) Uani 1 1 d D U . . .
N10 N 0.6340(5) 0.13515(14) 0.4502(3) 0.0589(18) Uani 1 1 d D U . . .
C81 C 0.5179(7) 0.06408(17) 0.5010(4) 0.070(2) Uani 1 1 d D U . . .
H81 H 0.4527 0.0637 0.4969 0.084 Uiso 1 1 calc R U . . .
C82 C 0.5704(7) 0.04018(18) 0.5249(5) 0.078(3) Uani 1 1 d D U . . .
H82 H 0.5409 0.0236 0.5363 0.093 Uiso 1 1 calc R U . . .
C83 C 0.6628(8) 0.0403(2) 0.5320(6) 0.089(3) Uani 1 1 d D U . . .
H83 H 0.6992 0.0240 0.5488 0.106 Uiso 1 1 calc R U . . .
C84 C 0.7046(8) 0.06464(19) 0.5146(5) 0.086(3) Uani 1 1 d D U . . .
H84 H 0.7700 0.0653 0.5193 0.103 Uiso 1 1 calc R U . . .
C85 C 0.6496(7) 0.08766(17) 0.4903(4) 0.066(2) Uani 1 1 d D U . . .
C86 C 0.6872(7) 0.11366(17) 0.4693(5) 0.071(2) Uani 1 1 d D U . . .
H86 H 0.7514 0.1147 0.4698 0.085 Uiso 1 1 calc R U . . .
C87 C 0.6710(6) 0.16098(17) 0.4299(4) 0.056(2) Uani 1 1 d . U . . .
C88 C 0.7226(6) 0.17923(16) 0.4783(4) 0.060(2) Uani 1 1 d . U . . .
H88 H 0.7408 0.1738 0.5249 0.071 Uiso 1 1 calc R U . . .
C89 C 0.7475(6) 0.20540(16) 0.4581(4) 0.056(2) Uani 1 1 d . U . . .
H89 H 0.7835 0.2180 0.4909 0.067 Uiso 1 1 calc R U . . .
C90 C 0.7203(6) 0.21347(16) 0.3903(4) 0.0552(19) Uani 1 1 d . U . . .
C91 C 0.6699(6) 0.19483(18) 0.3419(4) 0.063(2) Uani 1 1 d . U . . .
H91 H 0.6519 0.2002 0.2953 0.075 Uiso 1 1 calc R U . . .
C92 C 0.6459(7) 0.16815(18) 0.3619(4) 0.064(2) Uani 1 1 d . U . . .
H92 H 0.6127 0.1551 0.3290 0.077 Uiso 1 1 calc R U . . .
C93 C 0.6790(6) 0.29025(16) 0.3382(4) 0.0496(18) Uani 1 1 d . U . . .
C94 C 0.6058(6) 0.30860(17) 0.3179(4) 0.058(2) Uani 1 1 d . U . . .
H94 H 0.5437 0.3017 0.3073 0.070 Uiso 1 1 calc R U . . .
C95 C 0.6231(6) 0.33785(17) 0.3129(4) 0.058(2) Uani 1 1 d . U . . .
H95 H 0.5723 0.3506 0.2989 0.069 Uiso 1 1 calc R U . . .
C96 C 0.7111(6) 0.34790(16) 0.3277(4) 0.0480(17) Uani 1 1 d . U . . .
C97 C 0.7881(6) 0.32928(16) 0.3471(4) 0.0451(17) Uani 1 1 d . U . . .
C98 C 0.7718(6) 0.29984(16) 0.3528(4) 0.0501(18) Uani 1 1 d . U . . .
C99 C 0.8492(6) 0.28111(16) 0.3721(4) 0.0526(19) Uani 1 1 d . U . . .
C100 C 0.9366(6) 0.29122(18) 0.3846(5) 0.063(2) Uani 1 1 d . U . . .
H100 H 0.9876 0.2785 0.3975 0.076 Uiso 1 1 calc R U . . .
C101 C 0.9537(6) 0.32052(18) 0.3789(5) 0.065(2) Uani 1 1 d . U . . .
H101 H 1.0158 0.3274 0.3880 0.078 Uiso 1 1 calc R U . . .
C102 C 0.8803(6) 0.33886(16) 0.3602(4) 0.0491(18) Uani 1 1 d . U . . .
C103 C 0.6594(7) 0.25926(17) 0.3464(4) 0.0523(18) Uani 1 1 d . U . . .
C104 C 0.8303(7) 0.25054(19) 0.3810(5) 0.063(2) Uani 1 1 d . U . . .
C105 C 0.7290(6) 0.37875(17) 0.3206(4) 0.0525(19) Uani 1 1 d . U . . .
C106 C 0.9002(6) 0.36982(17) 0.3521(4) 0.0519(19) Uani 1 1 d . U . . .
C107 C 0.8385(6) 0.41679(16) 0.3172(4) 0.0509(19) Uani 1 1 d . U . . .
C108 C 0.8298(5) 0.43774(16) 0.3626(4) 0.0505(19) Uani 1 1 d . U . . .
H108 H 0.8118 0.4331 0.4031 0.061 Uiso 1 1 calc R U . . .
C109 C 0.8475(5) 0.46566(16) 0.3487(4) 0.0484(19) Uani 1 1 d . U . . .
H109 H 0.8420 0.4802 0.3799 0.058 Uiso 1 1 calc R U . . .
C110 C 0.8729(5) 0.47236(16) 0.2900(4) 0.0453(17) Uani 1 1 d . U . . .
C111 C 0.8809(6) 0.45154(17) 0.2442(4) 0.054(2) Uani 1 1 d . U . . .
H111 H 0.8982 0.4562 0.2034 0.065 Uiso 1 1 calc R U . . .
C112 C 0.8634(6) 0.42357(17) 0.2589(4) 0.058(2) Uani 1 1 d . U . . .
H112 H 0.8688 0.4089 0.2278 0.070 Uiso 1 1 calc R U . . .
C113 C 0.8422(6) 0.52111(16) 0.2853(4) 0.0519(19) Uani 1 1 d D U . . .
H113 H 0.7860 0.5167 0.2978 0.062 Uiso 1 1 calc R U . . .
C114 C 0.8673(5) 0.55087(15) 0.2772(4) 0.0514(19) Uani 1 1 d D U . . .
C115 C 0.8091(7) 0.57271(18) 0.2834(5) 0.078(3) Uani 1 1 d D U . . .
H115 H 0.7510 0.5690 0.2935 0.094 Uiso 1 1 calc R U . . .
C116 C 0.8365(7) 0.6005(2) 0.2746(6) 0.092(3) Uani 1 1 d D U . . .
H116 H 0.7977 0.6162 0.2789 0.111 Uiso 1 1 calc R U . . .
C117 C 0.9186(7) 0.60464(19) 0.2600(6) 0.079(3) Uani 1 1 d D U . . .
H117 H 0.9387 0.6234 0.2538 0.095 Uiso 1 1 calc R U . . .
C118 C 0.9744(6) 0.58183(17) 0.2540(5) 0.069(2) Uani 1 1 d D U . . .
H118 H 1.0326 0.5853 0.2438 0.083 Uiso 1 1 calc R U . . .
O10 O 0.8939(5) 0.23351(13) 0.3981(4) 0.0828(19) Uani 1 1 d . U . . .
O12 O 0.5811(4) 0.24989(12) 0.3329(3) 0.0658(16) Uani 1 1 d . U . . .
O13 O 0.9778(4) 0.37921(12) 0.3628(3) 0.0699(17) Uani 1 1 d . U . . .
O14 O 0.6664(4) 0.39602(12) 0.3060(3) 0.0727(17) Uani 1 1 d . U . . .
N1S N 0.5001(9) 0.4193(3) 0.1574(6) 0.132(4) Uani 1 1 d . U . . .
C1S C 0.5546(9) 0.4353(3) 0.1867(6) 0.096(3) Uani 1 1 d . U . . .
C2S C 0.6144(9) 0.4555(3) 0.2236(7) 0.122(4) Uani 1 1 d . U . . .
H2S1 H 0.6746 0.4545 0.2118 0.182 Uiso 1 1 calc R U . . .
H2S2 H 0.6234 0.4519 0.2724 0.182 Uiso 1 1 calc R U . . .
H2S3 H 0.5875 0.4745 0.2125 0.182 Uiso 1 1 calc R U . . .
N2S N 0.9381(10) 0.1150(3) 0.3571(6) 0.138(4) Uani 1 1 d . U . . .
C3S C 0.9352(8) 0.1358(3) 0.3810(6) 0.095(3) Uani 1 1 d . U . . .
C4S C 0.9358(14) 0.1614(3) 0.4171(10) 0.184(8) Uani 1 1 d . U . . .
H4S1 H 0.9144 0.1578 0.4583 0.276 Uiso 1 1 calc R U . . .
H4S2 H 0.8942 0.1751 0.3882 0.276 Uiso 1 1 calc R U . . .
H4S3 H 0.9992 0.1691 0.4298 0.276 Uiso 1 1 calc R U . . .
N3S N 0.6547(11) 0.0621(4) 0.3434(8) 0.173(6) Uani 1 1 d . U . . .
C5S C 0.6077(13) 0.0423(5) 0.3123(11) 0.159(6) Uani 1 1 d . U . . .
C6S C 0.5555(15) 0.0224(5) 0.2735(12) 0.210(9) Uani 1 1 d . U . . .
H6S1 H 0.5053 0.0165 0.2943 0.315 Uiso 1 1 calc R U . . .
H6S2 H 0.5944 0.0059 0.2699 0.315 Uiso 1 1 calc R U . . .
H6S3 H 0.5285 0.0301 0.2279 0.315 Uiso 1 1 calc R U . . .
B1 B -0.0462(8) 0.0915(3) 0.5836(5) 0.106(3) Uani 1 1 d D U . . .
F1 F -0.0640(5) 0.06261(15) 0.5915(3) 0.124(2) Uani 1 1 d D U . . .
F2 F -0.0680(13) 0.1058(2) 0.6354(7) 0.126(4) Uani 0.72(2) 1 d D U P A 1
F3 F 0.0486(7) 0.0906(4) 0.5913(6) 0.128(4) Uani 0.72(2) 1 d D U P A 1
F4 F -0.0919(14) 0.1007(5) 0.5213(5) 0.123(4) Uani 0.72(2) 1 d D U P A 1
F2' F -0.122(2) 0.1029(7) 0.603(2) 0.125(5) Uani 0.28(2) 1 d D U P A 2
F3' F 0.0348(19) 0.1065(8) 0.6078(17) 0.132(6) Uani 0.28(2) 1 d D U P A 2
F4' F -0.073(4) 0.0963(14) 0.5144(10) 0.117(6) Uani 0.28(2) 1 d D U P A 2
B2 B 0.6608(8) 0.5280(2) 0.1206(6) 0.096(3) Uani 1 1 d D U . . .
F5 F 0.7145(4) 0.50665(12) 0.1553(3) 0.0993(18) Uani 1 1 d D U . . .
F6 F 0.5682(6) 0.5198(2) 0.1161(5) 0.117(3) Uani 0.767(10) 1 d D U P B 1
F7 F 0.6729(8) 0.5289(4) 0.0559(4) 0.108(3) Uani 0.767(10) 1 d D U P B 1
F8 F 0.6736(9) 0.55302(19) 0.1517(6) 0.145(4) Uani 0.767(10) 1 d D U P B 1
F6' F 0.639(3) 0.5258(14) 0.0505(9) 0.112(5) Uani 0.233(10) 1 d D U P B 2
F7' F 0.7349(17) 0.5463(6) 0.1215(17) 0.117(5) Uani 0.233(10) 1 d D U P B 2
F8' F 0.595(2) 0.5399(8) 0.1464(18) 0.128(6) Uani 0.233(10) 1 d D U P B 2
S1 S 0.7013(5) 0.53342(17) 0.4334(4) 0.0903(17) Uani 0.510(4) 1 d D U P C 1
S2 S 0.6573(5) 0.58351(18) 0.4820(3) 0.1011(18) Uani 0.510(4) 1 d D U P C 1
N200 N 0.7182(12) 0.5573(4) 0.4897(9) 0.100(2) Uani 0.510(4) 1 d D U P C 1
O1 O 0.7846(11) 0.5191(6) 0.4434(13) 0.086(4) Uani 0.510(4) 1 d D U P C 1
O2 O 0.6529(11) 0.5419(4) 0.3637(8) 0.107(4) Uani 0.510(4) 1 d D U P C 1
O3 O 0.5845(12) 0.5896(4) 0.4266(9) 0.108(4) Uani 0.510(4) 1 d D U P C 1
O4 O 0.6386(13) 0.5908(5) 0.5544(9) 0.117(4) Uani 0.510(4) 1 d D U P C 1
C1A C 0.6300(15) 0.5073(5) 0.4574(12) 0.112(3) Uani 0.510(4) 1 d D U P C 1
C2A C 0.7477(14) 0.6117(5) 0.4756(12) 0.113(3) Uani 0.510(4) 1 d D U P C 1
F1A F 0.6189(12) 0.4861(5) 0.4126(10) 0.136(4) Uani 0.510(4) 1 d D U P C 1
F2A F 0.5491(10) 0.5159(4) 0.4543(8) 0.141(3) Uani 0.510(4) 1 d D U P C 1
F3A F 0.6652(11) 0.4976(4) 0.5195(8) 0.137(4) Uani 0.510(4) 1 d D U P C 1
F4A F 0.8245(9) 0.6119(3) 0.5276(7) 0.132(4) Uani 0.510(4) 1 d D U P C 1
F5A F 0.7130(10) 0.6382(3) 0.4673(8) 0.140(4) Uani 0.510(4) 1 d D U P C 1
F6A F 0.7786(9) 0.6063(3) 0.4199(7) 0.127(4) Uani 0.510(4) 1 d D U P C 1
S1' S 0.6633(5) 0.52110(19) 0.4052(4) 0.0952(18) Uani 0.490(4) 1 d D U P C 2
S2' S 0.6138(4) 0.55354(16) 0.5112(3) 0.1104(17) Uani 0.490(4) 1 d D U P C 2
N202 N 0.6066(12) 0.5456(4) 0.4302(8) 0.101(2) Uani 0.490(4) 1 d D U P C 2
O1' O 0.6506(11) 0.5220(4) 0.3336(8) 0.102(4) Uani 0.490(4) 1 d D U P C 2
O2' O 0.7584(13) 0.5198(6) 0.4463(14) 0.088(4) Uani 0.490(4) 1 d D U P C 2
O3' O 0.6764(9) 0.5378(3) 0.5620(7) 0.095(4) Uani 0.490(4) 1 d D U P C 2
O4' O 0.5268(8) 0.5578(3) 0.5257(6) 0.084(3) Uani 0.490(4) 1 d D U P C 2
C1A' C 0.595(2) 0.4899(6) 0.4208(16) 0.117(3) Uani 0.490(4) 1 d D U P C 2
C2A' C 0.667(2) 0.5900(6) 0.5021(16) 0.107(3) Uani 0.490(4) 1 d D U P C 2
F1A' F 0.5194(10) 0.4878(3) 0.3855(8) 0.126(4) Uani 0.490(4) 1 d D U P C 2
F2A' F 0.6519(11) 0.4673(4) 0.4050(9) 0.133(4) Uani 0.490(4) 1 d D U P C 2
F3A' F 0.6106(12) 0.4859(4) 0.4842(9) 0.134(4) Uani 0.490(4) 1 d D U P C 2
F4A' F 0.6015(11) 0.6028(4) 0.4569(8) 0.115(4) Uani 0.490(4) 1 d D U P C 2
F5A' F 0.7438(9) 0.5831(4) 0.4837(7) 0.118(3) Uani 0.490(4) 1 d D U P C 2
F6A' F 0.6852(11) 0.5996(4) 0.5644(8) 0.117(4) Uani 0.490(4) 1 d D U P C 2
S3 S 0.2207(9) 0.2884(3) 0.6387(8) 0.119(3) Uiso 0.35 1 d D U P D 1
S4 S 0.1267(11) 0.2373(4) 0.6332(8) 0.177(4) Uiso 0.35 1 d D U P D 1
O5 O 0.2485(17) 0.2875(5) 0.7214(11) 0.115(6) Uiso 0.35 1 d D U P D 1
O6 O 0.2898(17) 0.3000(6) 0.6081(13) 0.132(7) Uiso 0.35 1 d D U P D 1
O7 O 0.076(2) 0.2415(7) 0.6811(16) 0.169(8) Uiso 0.35 1 d D U P D 1
O8 O 0.178(2) 0.2087(6) 0.6371(18) 0.176(10) Uiso 0.35 1 d D U P D 1
C3A C 0.129(2) 0.3165(7) 0.6216(19) 0.130(5) Uiso 0.35 1 d D U P D 1
C4A C 0.034(2) 0.2319(9) 0.5580(18) 0.172(6) Uiso 0.35 1 d D U P D 1
N201 N 0.181(2) 0.2616(6) 0.6056(16) 0.139(5) Uiso 0.35 1 d D U P D 1
F1B F 0.0704(15) 0.3085(5) 0.6564(11) 0.126(6) Uiso 0.35 1 d D U P D 1
F2B F 0.0995(15) 0.3190(5) 0.5555(11) 0.131(6) Uiso 0.35 1 d D U P D 1
F3B F 0.1723(17) 0.3401(5) 0.6462(12) 0.147(6) Uiso 0.35 1 d D U P D 1
F4B F 0.075(2) 0.2235(6) 0.5082(15) 0.179(9) Uiso 0.35 1 d D U P D 1
F5B F -0.010(2) 0.2552(6) 0.5425(15) 0.179(8) Uiso 0.35 1 d D U P D 1
F6B F -0.021(2) 0.2128(7) 0.5691(18) 0.187(8) Uiso 0.35 1 d D U P D 1
S3' S 0.1590(11) 0.3185(3) 0.7270(8) 0.120(4) Uiso 0.25 1 d D U P E 2
S4' S 0.1911(12) 0.3003(4) 0.5983(9) 0.125(4) Uiso 0.25 1 d D U P E 2
O5' O 0.060(2) 0.3274(7) 0.6994(19) 0.120(8) Uiso 0.25 1 d D U P E 2
O6' O 0.211(2) 0.3363(6) 0.7789(15) 0.110(8) Uiso 0.25 1 d D U P E 2
O7' O 0.199(3) 0.3303(7) 0.576(2) 0.159(9) Uiso 0.25 1 d D U P E 2
O8' O 0.099(2) 0.2892(8) 0.5581(17) 0.132(8) Uiso 0.25 1 d D U P E 2
N301 N 0.151(3) 0.2936(8) 0.6691(16) 0.129(4) Uiso 0.25 1 d D U P E 2
C3A' C 0.153(3) 0.2936(8) 0.7956(19) 0.138(6) Uiso 0.25 1 d D U P E 2
C4A' C 0.270(3) 0.2758(10) 0.591(3) 0.132(6) Uiso 0.25 1 d D U P E 2
F1B' F 0.142(2) 0.3160(7) 0.8381(14) 0.116(7) Uiso 0.25 1 d D U P E 2
F2B' F 0.097(3) 0.2777(9) 0.819(2) 0.164(10) Uiso 0.25 1 d D U P E 2
F3B' F 0.231(2) 0.2784(6) 0.8125(15) 0.134(8) Uiso 0.25 1 d D U P E 2
F4B' F 0.255(3) 0.2569(8) 0.637(2) 0.168(9) Uiso 0.25 1 d D U P E 2
S5 S 0.008(3) 0.2285(8) 0.611(2) 0.178(6) Uiso 0.12 1 d D U P F 3
S6 S 0.099(2) 0.2715(7) 0.7034(18) 0.143(6) Uiso 0.12 1 d D U P F 3
O9A O -0.064(5) 0.2423(17) 0.566(4) 0.180(11) Uiso 0.12 1 d D U P F 3
O10A O 0.009(6) 0.2192(16) 0.682(3) 0.161(14) Uiso 0.12 1 d D U P F 3
O11A O 0.123(5) 0.2625(15) 0.767(3) 0.154(10) Uiso 0.12 1 d D U P F 3
O12A O 0.004(3) 0.2857(15) 0.687(4) 0.166(14) Uiso 0.12 1 d D U P F 3
N102 N 0.083(5) 0.2546(13) 0.631(3) 0.164(6) Uiso 0.12 1 d D U P F 3
C5A C 0.024(4) 0.1925(10) 0.583(3) 0.173(8) Uiso 0.12 1 d D U P F 3
C6A C 0.144(4) 0.3086(10) 0.709(3) 0.130(5) Uiso 0.12 1 d D U P F 3
F1C F -0.026(6) 0.1917(17) 0.519(3) 0.210(15) Uiso 0.12 1 d D U P F 3
F2C F -0.023(4) 0.1730(12) 0.609(3) 0.126(15) Uiso 0.12 1 d D U P F 3
F3C F 0.114(4) 0.1861(16) 0.590(4) 0.175(14) Uiso 0.12 1 d D U P F 3
F4C F 0.226(3) 0.3108(12) 0.693(3) 0.117(7) Uiso 0.12 1 d D U P F 3
F5C F 0.082(4) 0.3247(13) 0.664(3) 0.123(8) Uiso 0.12 1 d D U P F 3
F6C F 0.159(4) 0.3141(11) 0.776(2) 0.110(8) Uiso 0.12 1 d D U P F 3
F100 F 0.100(3) 0.2945(10) 0.830(2) 0.163(12) Uiso 0.28 1 d . U P G 4
F102 F 0.163(3) 0.3436(10) 0.548(2) 0.197(15) Uiso 0.28 1 d . U P H 5
F101 F 0.155(3) 0.3126(10) 0.633(2) 0.174(12) Uiso 0.28 1 d . U P I 5
F103 F 0.086(3) 0.2093(10) 0.568(2) 0.202(12) Uiso 0.28 1 d . U P J 5
F105 F 0.1764(17) 0.3347(6) 0.8338(13) 0.110(7) Uiso 0.28 1 d . U P K 5
F107 F 0.216(3) 0.2812(8) 0.666(2) 0.141(12) Uiso 0.28 1 d . U P I 5
F106 F 0.124(3) 0.2818(11) 0.872(3) 0.211(15) Uiso 0.28 1 d . U P L 5
F109 F -0.046(3) 0.2000(9) 0.603(2) 0.171(11) Uiso 0.28 1 d . U P M 5
N4S N 1.2288(13) 0.4910(4) 1.1318(9) 0.091(5) Uiso 0.5 1 d . U P . .
C7S C 1.2687(18) 0.4754(6) 1.1254(13) 0.102(7) Uiso 0.5 1 d . U P . .
C8S C 1.276(2) 0.4462(7) 1.0986(18) 0.164(12) Uiso 0.5 1 d . U P . .
H8S1 H 1.2728 0.4322 1.1337 0.246 Uiso 0.5 1 calc R U P . .
H8S2 H 1.3361 0.4442 1.0865 0.246 Uiso 0.5 1 calc R U P . .
H8S3 H 1.2253 0.4430 1.0581 0.246 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N5 Zn1 N9 98.2(3) . .
N5 Zn1 N1 96.3(3) . .
N9 Zn1 N1 98.4(3) . .
N5 Zn1 N2 168.0(3) . .
N9 Zn1 N2 93.0(3) . .
N1 Zn1 N2 77.7(3) . .
N5 Zn1 N10 90.7(3) . .
N9 Zn1 N10 76.7(3) . .
N1 Zn1 N10 172.0(3) . .
N2 Zn1 N10 96.1(3) . .
N5 Zn1 N6 76.1(3) . .
N9 Zn1 N6 170.2(3) . .
N1 Zn1 N6 90.2(3) . .
N2 Zn1 N6 93.4(3) . .
N10 Zn1 N6 95.3(3) . .
N8 Zn2 N3 98.6(2) . .
N8 Zn2 N12 163.0(2) . 3_766
N3 Zn2 N12 94.9(2) . 3_766
N8 Zn2 N4 102.0(2) . .
N3 Zn2 N4 77.3(2) . .
N12 Zn2 N4 91.0(2) 3_766 .
N8 Zn2 N11 90.8(2) . 3_766
N3 Zn2 N11 170.1(2) . 3_766
N12 Zn2 N11 76.4(2) 3_766 3_766
N4 Zn2 N11 97.9(2) . 3_766
N8 Zn2 N7 77.1(2) . .
N3 Zn2 N7 99.4(2) . .
N12 Zn2 N7 90.6(2) 3_766 .
N4 Zn2 N7 176.4(2) . .
N11 Zn2 N7 85.6(2) 3_766 .
C1 N1 C5 119.5(9) . .
C1 N1 Zn1 128.6(7) . .
C5 N1 Zn1 111.6(6) . .
C6 N2 C7 120.6(8) . .
C6 N2 Zn1 112.8(7) . .
C7 N2 Zn1 126.5(6) . .
C35 N3 C31 120.1(7) . .
C35 N3 Zn2 113.3(5) . .
C31 N3 Zn2 125.5(5) . .
C40 N4 C36 118.7(7) . .
C40 N4 Zn2 128.6(5) . .
C36 N4 Zn2 112.0(5) . .
N1 C1 C2 123.3(11) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 117.0(12) . .
C3 C2 H2 121.5 . .
C1 C2 H2 121.5 . .
C2 C3 C4 120.9(12) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C3 C4 C5 118.9(12) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 120.3(10) . .
N1 C5 C6 116.8(9) . .
C4 C5 C6 122.8(10) . .
N2 C6 C5 120.7(9) . .
N2 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C12 C7 C8 119.9(8) . .
C12 C7 N2 120.6(7) . .
C8 C7 N2 119.3(8) . .
C9 C8 C7 121.5(8) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C10 117.8(7) . .
C8 C9 C13 120.3(8) . .
C10 C9 C13 121.9(8) . .
C11 C10 C9 120.5(9) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 120.9(9) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C7 119.4(8) . .
C11 C12 H12 120.3 . .
C7 C12 H12 120.3 . .
C18 C13 C14 119.1(7) . .
C18 C13 C9 120.6(8) . .
C14 C13 C9 120.3(8) . .
C13 C14 C15 121.0(8) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C14 C15 C16 119.9(7) . .
C14 C15 C25 121.9(8) . .
C16 C15 C25 118.2(7) . .
C19 C16 C17 120.9(7) . .
C19 C16 C15 119.9(7) . .
C17 C16 C15 119.2(7) . .
C16 C17 C18 118.6(7) . .
C16 C17 C27 118.0(7) . .
C18 C17 C27 123.3(8) . .
C13 C18 C17 122.0(8) . .
C13 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
C24 C19 C16 119.3(7) . .
C24 C19 C20 120.2(7) . .
C16 C19 C20 120.5(7) . .
C21 C20 C19 118.6(7) . .
C21 C20 C26 122.5(7) . .
C19 C20 C26 118.9(7) . .
C22 C21 C20 121.9(7) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C23 C22 C21 118.6(7) . .
C23 C22 C29 119.7(7) . .
C21 C22 C29 121.6(7) . .
C22 C23 C24 121.6(7) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C19 C24 C23 119.1(7) . .
C19 C24 C28 119.3(7) . .
C23 C24 C28 121.7(7) . .
C26 C25 C15 121.8(8) . .
C26 C25 H25 119.1 . .
C15 C25 H25 119.1 . .
C25 C26 C20 120.5(8) . .
C25 C26 H26 119.8 . .
C20 C26 H26 119.8 . .
C28 C27 C17 121.9(8) . .
C28 C27 H27 119.0 . .
C17 C27 H27 119.0 . .
C27 C28 C24 120.5(8) . .
C27 C28 H28 119.8 . .
C24 C28 H28 119.8 . .
C30 C29 C34 119.1(7) . .
C30 C29 C22 118.1(7) . .
C34 C29 C22 122.8(7) . .
C29 C30 C31 120.2(7) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C32 C31 C30 120.9(7) . .
C32 C31 N3 120.5(7) . .
C30 C31 N3 118.6(7) . .
C31 C32 C33 118.8(7) . .
C31 C32 H32 120.6 . .
C33 C32 H32 120.6 . .
C34 C33 C32 121.5(8) . .
C34 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C33 C34 C29 119.4(8) . .
C33 C34 H34 120.3 . .
C29 C34 H34 120.3 . .
N3 C35 C36 120.6(7) . .
N3 C35 H35 119.7 . .
C36 C35 H35 119.7 . .
N4 C36 C37 121.8(8) . .
N4 C36 C35 116.0(7) . .
C37 C36 C35 122.2(7) . .
C36 C37 C38 119.0(8) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
C39 C38 C37 118.8(9) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
C38 C39 C40 118.4(9) . .
C38 C39 H39 120.8 . .
C40 C39 H39 120.8 . .
N4 C40 C39 123.3(8) . .
N4 C40 H40 118.4 . .
C39 C40 H40 118.4 . .
C41 N5 C45 118.7(8) . .
C41 N5 Zn1 126.3(6) . .
C45 N5 Zn1 114.7(6) . .
C46 N6 C47 117.3(7) . .
C46 N6 Zn1 111.2(6) . .
C47 N6 Zn1 131.5(6) . .
C75 N7 C71 123.0(7) . .
C75 N7 Zn2 109.2(5) . .
C71 N7 Zn2 125.0(5) . .
C80 N8 C76 119.1(7) . .
C80 N8 Zn2 127.0(6) . .
C76 N8 Zn2 113.3(5) . .
N5 C41 C42 122.4(9) . .
N5 C41 H41 118.8 . .
C42 C41 H41 118.8 . .
C43 C42 C41 118.4(10) . .
C43 C42 H42 120.8 . .
C41 C42 H42 120.8 . .
C44 C43 C42 119.3(10) . .
C44 C43 H43 120.4 . .
C42 C43 H43 120.4 . .
C43 C44 C45 119.4(10) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
N5 C45 C44 121.7(8) . .
N5 C45 C46 116.3(8) . .
C44 C45 C46 122.0(9) . .
N6 C46 C45 121.5(8) . .
N6 C46 H46 119.2 . .
C45 C46 H46 119.2 . .
C52 C47 C48 120.7(8) . .
C52 C47 N6 118.7(7) . .
C48 C47 N6 120.6(8) . .
C49 C48 C47 118.9(8) . .
C49 C48 H48 120.5 . .
C47 C48 H48 120.5 . .
C48 C49 C50 119.8(7) . .
C48 C49 C53 121.4(8) . .
C50 C49 C53 118.8(7) . .
C51 C50 C49 120.8(8) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C52 C51 C50 119.2(9) . .
C52 C51 H51 120.4 . .
C50 C51 H51 120.4 . .
C51 C52 C47 120.4(8) . .
C51 C52 H52 119.8 . .
C47 C52 H52 119.8 . .
C58 C53 C54 118.9(7) . .
C58 C53 C49 121.2(7) . .
C54 C53 C49 119.9(7) . .
C55 C54 C53 122.1(7) . .
C55 C54 H54 119.0 . .
C53 C54 H54 119.0 . .
C54 C55 C65 123.9(7) . .
C54 C55 C56 118.9(7) . .
C65 C55 C56 117.2(6) . .
C57 C56 C59 122.0(6) . .
C57 C56 C55 118.8(6) . .
C59 C56 C55 119.2(6) . .
C56 C57 C58 120.0(7) . .
C56 C57 C67 117.1(7) . .
C58 C57 C67 122.9(7) . .
C53 C58 C57 121.4(8) . .
C53 C58 H58 119.3 . .
C57 C58 H58 119.3 . .
C56 C59 C60 121.2(6) . .
C56 C59 C64 119.7(6) . .
C60 C59 C64 119.1(6) . .
C61 C60 C59 118.7(6) . .
C61 C60 C66 122.0(7) . .
C59 C60 C66 119.3(6) . .
C62 C61 C60 121.9(7) . .
C62 C61 H61 119.1 . .
C60 C61 H61 119.1 . .
C63 C62 C61 118.6(7) . .
C63 C62 C69 121.1(7) . .
C61 C62 C69 120.3(7) . .
C62 C63 C64 121.7(7) . .
C62 C63 H63 119.2 . .
C64 C63 H63 119.2 . .
C63 C64 C59 120.0(7) . .
C63 C64 C68 122.3(7) . .
C59 C64 C68 117.8(6) . .
C66 C65 C55 123.8(7) . .
C66 C65 H65 118.1 . .
C55 C65 H65 118.1 . .
C65 C66 C60 119.4(7) . .
C65 C66 H66 120.3 . .
C60 C66 H66 120.3 . .
C68 C67 C57 121.6(8) . .
C68 C67 H67 119.2 . .
C57 C67 H67 119.2 . .
C67 C68 C64 121.7(7) . .
C67 C68 H68 119.2 . .
C64 C68 H68 119.2 . .
C70 C69 C74 119.0(7) . .
C70 C69 C62 120.0(7) . .
C74 C69 C62 121.0(7) . .
C71 C70 C69 119.4(7) . .
C71 C70 H70 120.3 . .
C69 C70 H70 120.3 . .
C72 C71 C70 120.7(7) . .
C72 C71 N7 119.5(7) . .
C70 C71 N7 119.2(7) . .
C71 C72 C73 120.3(7) . .
C71 C72 H72 119.8 . .
C73 C72 H72 119.8 . .
C74 C73 C72 119.3(8) . .
C74 C73 H73 120.3 . .
C72 C73 H73 120.3 . .
C73 C74 C69 121.1(7) . .
C73 C74 H74 119.5 . .
C69 C74 H74 119.5 . .
N7 C75 C76 121.8(7) . .
N7 C75 H75 119.1 . .
C76 C75 H75 119.1 . .
N8 C76 C77 121.0(7) . .
N8 C76 C75 116.2(7) . .
C77 C76 C75 122.7(8) . .
C76 C77 C78 119.0(9) . .
C76 C77 H77 120.5 . .
C78 C77 H77 120.5 . .
C79 C78 C77 119.7(9) . .
C79 C78 H78 120.1 . .
C77 C78 H78 120.1 . .
C78 C79 C80 118.0(9) . .
C78 C79 H79 121.0 . .
C80 C79 H79 121.0 . .
N8 C80 C79 122.9(8) . .
N8 C80 H80 118.6 . .
C79 C80 H80 118.6 . .
C113 N11 C110 118.0(6) . .
C113 N11 Zn2 112.4(5) . 3_766
C110 N11 Zn2 128.5(5) . 3_766
C118 N12 C114 117.4(7) . .
C118 N12 Zn2 127.7(6) . 3_766
C114 N12 Zn2 114.9(5) . 3_766
C104 N13 C103 125.4(7) . .
C104 N13 C90 118.2(7) . .
C103 N13 C90 116.4(7) . .
C106 N14 C105 126.5(7) . .
C106 N14 C107 116.9(7) . .
C105 N14 C107 116.5(6) . .
C81 N9 C85 118.2(7) . .
C81 N9 Zn1 127.7(6) . .
C85 N9 Zn1 113.8(5) . .
C86 N10 C87 120.3(8) . .
C86 N10 Zn1 113.1(6) . .
C87 N10 Zn1 126.5(5) . .
N9 C81 C82 122.0(9) . .
N9 C81 H81 119.0 . .
C82 C81 H81 119.0 . .
C83 C82 C81 120.2(9) . .
C83 C82 H82 119.9 . .
C81 C82 H82 119.9 . .
C82 C83 C84 119.1(9) . .
C82 C83 H83 120.5 . .
C84 C83 H83 120.5 . .
C85 C84 C83 118.6(10) . .
C85 C84 H84 120.7 . .
C83 C84 H84 120.7 . .
N9 C85 C84 121.9(8) . .
N9 C85 C86 115.9(7) . .
C84 C85 C86 122.2(9) . .
N10 C86 C85 120.1(9) . .
N10 C86 H86 120.0 . .
C85 C86 H86 120.0 . .
C92 C87 C88 121.4(8) . .
C92 C87 N10 117.8(7) . .
C88 C87 N10 120.5(7) . .
C89 C88 C87 119.2(8) . .
C89 C88 H88 120.4 . .
C87 C88 H88 120.4 . .
C88 C89 C90 120.4(8) . .
C88 C89 H89 119.8 . .
C90 C89 H89 119.8 . .
C89 C90 C91 120.0(7) . .
C89 C90 N13 119.6(7) . .
C91 C90 N13 120.2(7) . .
C90 C91 C92 119.8(8) . .
C90 C91 H91 120.1 . .
C92 C91 H91 120.1 . .
C87 C92 C91 119.1(8) . .
C87 C92 H92 120.4 . .
C91 C92 H92 120.4 . .
C94 C93 C98 121.4(7) . .
C94 C93 C103 119.0(7) . .
C98 C93 C103 119.5(7) . .
C93 C94 C95 119.6(8) . .
C93 C94 H94 120.2 . .
C95 C94 H94 120.2 . .
C96 C95 C94 120.7(8) . .
C96 C95 H95 119.7 . .
C94 C95 H95 119.7 . .
C95 C96 C97 120.9(7) . .
C95 C96 C105 120.4(8) . .
C97 C96 C105 118.6(7) . .
C102 C97 C96 122.4(7) . .
C102 C97 C98 118.6(7) . .
C96 C97 C98 119.1(7) . .
C93 C98 C97 118.3(7) . .
C93 C98 C99 122.6(7) . .
C97 C98 C99 119.0(7) . .
C100 C99 C98 120.4(7) . .
C100 C99 C104 121.5(8) . .
C98 C99 C104 118.0(8) . .
C99 C100 C101 121.0(8) . .
C99 C100 H100 119.5 . .
C101 C100 H100 119.5 . .
C102 C101 C100 119.5(8) . .
C102 C101 H101 120.2 . .
C100 C101 H101 120.2 . .
C101 C102 C97 121.4(7) . .
C101 C102 C106 118.6(8) . .
C97 C102 C106 120.0(7) . .
O12 C103 N13 122.2(7) . .
O12 C103 C93 122.0(8) . .
N13 C103 C93 115.8(7) . .
O10 C104 N13 120.8(8) . .
O10 C104 C99 121.0(8) . .
N13 C104 C99 118.1(8) . .
O14 C105 N14 120.9(7) . .
O14 C105 C96 122.2(8) . .
N14 C105 C96 116.9(7) . .
O13 C106 N14 121.8(7) . .
O13 C106 C102 122.8(8) . .
N14 C106 C102 115.4(7) . .
C112 C107 C108 120.2(7) . .
C112 C107 N14 119.4(7) . .
C108 C107 N14 120.4(7) . .
C107 C108 C109 119.4(7) . .
C107 C108 H108 120.3 . .
C109 C108 H108 120.3 . .
C110 C109 C108 120.2(7) . .
C110 C109 H109 119.9 . .
C108 C109 H109 119.9 . .
C109 C110 C111 120.7(7) . .
C109 C110 N11 121.7(7) . .
C111 C110 N11 117.5(7) . .
C110 C111 C112 118.5(8) . .
C110 C111 H111 120.7 . .
C112 C111 H111 120.7 . .
C107 C112 C111 121.0(8) . .
C107 C112 H112 119.5 . .
C111 C112 H112 119.5 . .
N11 C113 C114 120.2(7) . .
N11 C113 H113 119.9 . .
C114 C113 H113 119.9 . .
N12 C114 C115 122.6(7) . .
N12 C114 C113 115.8(7) . .
C115 C114 C113 121.6(8) . .
C114 C115 C116 118.9(9) . .
C114 C115 H115 120.5 . .
C116 C115 H115 120.5 . .
C117 C116 C115 118.3(9) . .
C117 C116 H116 120.9 . .
C115 C116 H116 120.9 . .
C116 C117 C118 120.5(8) . .
C116 C117 H117 119.8 . .
C118 C117 H117 119.8 . .
N12 C118 C117 122.3(8) . .
N12 C118 H118 118.8 . .
C117 C118 H118 118.8 . .
N1S C1S C2S 175.4(15) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N2S C3S C4S 175.0(17) . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
N3S C5S C6S 175(3) . .
C5S C6S H6S1 109.5 . .
C5S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C5S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
F4 B1 F2 114.0(12) . .
F4 B1 F3 112.1(13) . .
F2 B1 F3 111.2(11) . .
F3' B1 F4' 106(3) . .
F3' B1 F2' 114(2) . .
F4' B1 F2' 100(3) . .
F4 B1 F1 110.7(15) . .
F2 B1 F1 107.8(10) . .
F3' B1 F1 128.9(18) . .
F3 B1 F1 99.9(10) . .
F4' B1 F1 105(3) . .
F2' B1 F1 98.9(18) . .
F8 B2 F5 114.5(10) . .
F8' B2 F5 119.8(17) . .
F8 B2 F7 112.9(12) . .
F5 B2 F7 108.5(10) . .
F8' B2 F6' 115(3) . .
F5 B2 F6' 115(3) . .
F8' B2 F7' 113(2) . .
F5 B2 F7' 95.3(14) . .
F6' B2 F7' 92(3) . .
F8 B2 F6 107.3(10) . .
F5 B2 F6 105.5(9) . .
F7 B2 F6 107.7(10) . .
O1 S1 O2 118.7(14) . .
O1 S1 N200 105.5(13) . .
O2 S1 N200 117.0(11) . .
O1 S1 C1A 101.2(14) . .
O2 S1 C1A 105.7(11) . .
N200 S1 C1A 107.1(12) . .
O3 S2 N200 125.4(12) . .
O3 S2 O4 115.0(11) . .
N200 S2 O4 108.4(10) . .
O3 S2 C2A 102.7(11) . .
N200 S2 C2A 99.4(11) . .
O4 S2 C2A 101.4(11) . .
S2 N200 S1 121.5(11) . .
F2A C1A F3A 107.8(19) . .
F2A C1A F1A 105(2) . .
F3A C1A F1A 110(2) . .
F2A C1A S1 112.9(17) . .
F3A C1A S1 112.4(17) . .
F1A C1A S1 108.3(17) . .
F5A C2A F6A 105.7(18) . .
F5A C2A F4A 108(2) . .
F6A C2A F4A 105.0(17) . .
F5A C2A S2 113.6(15) . .
F6A C2A S2 108.4(16) . .
F4A C2A S2 115.0(16) . .
O1' S1' O2' 116.8(12) . .
O1' S1' N202 111.1(10) . .
O2' S1' N202 111.5(14) . .
O1' S1' C1A' 105.1(13) . .
O2' S1' C1A' 111.3(15) . .
N202 S1' C1A' 99.5(12) . .
O4' S2' O3' 113.1(9) . .
O4' S2' N202 113.8(9) . .
O3' S2' N202 118.1(9) . .
O4' S2' C2A' 108.2(11) . .
O3' S2' C2A' 109.1(12) . .
N202 S2' C2A' 91.9(12) . .
S1' N202 S2' 124.9(11) . .
F1A' C1A' F3A' 121(3) . .
F1A' C1A' F2A' 109(2) . .
F3A' C1A' F2A' 98(2) . .
F1A' C1A' S1' 116(2) . .
F3A' C1A' S1' 109(2) . .
F2A' C1A' S1' 99.6(16) . .
F6A' C2A' F4A' 117(2) . .
F6A' C2A' F5A' 112(2) . .
F4A' C2A' F5A' 117(2) . .
F6A' C2A' S2' 102(2) . .
F4A' C2A' S2' 103.3(18) . .
F5A' C2A' S2' 102.3(18) . .
O6 S3 N201 111.9(18) . .
O6 S3 O5 115.6(16) . .
N201 S3 O5 114.5(19) . .
O6 S3 C3A 102.7(17) . .
N201 S3 C3A 109.3(19) . .
O5 S3 C3A 101.3(15) . .
O7 S4 O8 116(2) . .
O7 S4 N201 124(2) . .
O8 S4 N201 111(2) . .
O7 S4 C4A 100(2) . .
O8 S4 C4A 100.7(19) . .
N201 S4 C4A 98.8(19) . .
F1B C3A F2B 119(3) . .
F1B C3A F3B 112(3) . .
F2B C3A F3B 108(3) . .
F1B C3A S3 104(2) . .
F2B C3A S3 107(2) . .
F3B C3A S3 105(2) . .
F6B C4A F5B 110(3) . .
F6B C4A F4B 110(4) . .
F5B C4A F4B 111(3) . .
F6B C4A S4 110(3) . .
F5B C4A S4 109(3) . .
F4B C4A S4 106(3) . .
S3 N201 S4 129(2) . .
O6' S3' O5' 115(2) . .
O6' S3' N301 152(2) . .
O5' S3' N301 93(2) . .
O6' S3' C3A' 86.4(19) . .
O5' S3' C3A' 103(2) . .
N301 S3' C3A' 94.4(19) . .
O8' S4' O7' 107(2) . .
O8' S4' C4A' 106(3) . .
O7' S4' C4A' 121(3) . .
O8' S4' N301 86(2) . .
O7' S4' N301 120(2) . .
C4A' S4' N301 110(2) . .
S3' N301 S4' 119(2) . .
F2B' C3A' F3B' 101(3) . .
F2B' C3A' F1B' 92(3) . .
F3B' C3A' F1B' 118(4) . .
F2B' C3A' S3' 143(4) . .
F3B' C3A' S3' 109(3) . .
F1B' C3A' S3' 91(2) . .
F4B' C4A' S4' 99(3) . .
O9A S5 O10A 126(5) . .
O9A S5 N102 100(4) . .
O10A S5 N102 98(4) . .
O9A S5 C5A 112(4) . .
O10A S5 C5A 93(3) . .
N102 S5 C5A 130(4) . .
O11A S6 O12A 111(4) . .
O11A S6 N102 132(4) . .
O12A S6 N102 95(4) . .
O11A S6 C6A 104(4) . .
O12A S6 C6A 85(3) . .
N102 S6 C6A 118(3) . .
S6 N102 S5 122(4) . .
F1C C5A F2C 99(5) . .
F1C C5A F3C 114(5) . .
F2C C5A F3C 114(5) . .
F1C C5A S5 104(4) . .
F2C C5A S5 113(4) . .
F3C C5A S5 112(4) . .
F4C C6A F6C 107(4) . .
F4C C6A F5C 108(4) . .
F6C C6A F5C 119(5) . .
F4C C6A S6 113(4) . .
F6C C6A S6 102(3) . .
F5C C6A S6 108(4) . .
N4S C7S C8S 148(3) . .
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N5 2.129(7) .
Zn1 N9 2.146(7) .
Zn1 N1 2.151(8) .
Zn1 N2 2.155(7) .
Zn1 N10 2.197(7) .
Zn1 N6 2.267(7) .
Zn2 N8 2.113(6) .
Zn2 N3 2.139(6) .
Zn2 N12 2.154(6) 3_766
Zn2 N4 2.158(7) .
Zn2 N11 2.219(6) 3_766
Zn2 N7 2.229(6) .
N1 C1 1.331(11) .
N1 C5 1.332(11) .
N2 C6 1.242(10) .
N2 C7 1.436(10) .
N3 C35 1.272(9) .
N3 C31 1.431(9) .
N4 C40 1.303(9) .
N4 C36 1.352(9) .
C1 C2 1.379(13) .
C1 H1 0.9500 .
C2 C3 1.364(15) .
C2 H2 0.9500 .
C3 C4 1.366(15) .
C3 H3 0.9500 .
C4 C5 1.398(13) .
C4 H4 0.9500 .
C5 C6 1.463(12) .
C6 H6 0.9500 .
C7 C12 1.387(11) .
C7 C8 1.390(10) .
C8 C9 1.388(11) .
C8 H8 0.9500 .
C9 C10 1.404(11) .
C9 C13 1.492(10) .
C10 C11 1.387(11) .
C10 H10 0.9500 .
C11 C12 1.376(11) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.379(11) .
C13 C14 1.392(11) .
C14 C15 1.396(10) .
C14 H14 0.9500 .
C15 C16 1.422(10) .
C15 C25 1.427(10) .
C16 C19 1.407(9) .
C16 C17 1.410(10) .
C17 C18 1.415(10) .
C17 C27 1.427(11) .
C18 H18 0.9500 .
C19 C24 1.401(10) .
C19 C20 1.411(10) .
C20 C21 1.402(10) .
C20 C26 1.426(10) .
C21 C22 1.388(10) .
C21 H21 0.9500 .
C22 C23 1.387(10) .
C22 C29 1.496(10) .
C23 C24 1.404(10) .
C23 H23 0.9500 .
C24 C28 1.444(10) .
C25 C26 1.357(10) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.331(10) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.378(10) .
C29 C34 1.408(10) .
C30 C31 1.386(10) .
C30 H30 0.9500 .
C31 C32 1.370(10) .
C32 C33 1.387(10) .
C32 H32 0.9500 .
C33 C34 1.366(10) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.438(10) .
C35 H35 0.9500 .
C36 C37 1.364(11) .
C37 C38 1.386(12) .
C37 H37 0.9500 .
C38 C39 1.372(12) .
C38 H38 0.9500 .
C39 C40 1.380(11) .
C39 H39 0.9500 .
C40 H40 0.9500 .
N5 C41 1.322(10) .
N5 C45 1.346(10) .
N6 C46 1.245(10) .
N6 C47 1.440(10) .
N7 C75 1.271(9) .
N7 C71 1.434(9) .
N8 C80 1.311(9) .
N8 C76 1.354(9) .
C41 C42 1.392(12) .
C41 H41 0.9500 .
C42 C43 1.382(13) .
C42 H42 0.9500 .
C43 C44 1.358(13) .
C43 H43 0.9500 .
C44 C45 1.386(11) .
C44 H44 0.9500 .
C45 C46 1.460(11) .
C46 H46 0.9500 .
C47 C52 1.393(11) .
C47 C48 1.395(10) .
C48 C49 1.392(10) .
C48 H48 0.9500 .
C49 C50 1.397(11) .
C49 C53 1.493(10) .
C50 C51 1.394(11) .
C50 H50 0.9500 .
C51 C52 1.375(12) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C58 1.391(10) .
C53 C54 1.392(10) .
C54 C55 1.387(10) .
C54 H54 0.9500 .
C55 C65 1.429(10) .
C55 C56 1.449(9) .
C56 C57 1.402(10) .
C56 C59 1.403(9) .
C57 C58 1.404(10) .
C57 C67 1.435(10) .
C58 H58 0.9500 .
C59 C60 1.411(9) .
C59 C64 1.415(9) .
C60 C61 1.406(10) .
C60 C66 1.437(10) .
C61 C62 1.388(10) .
C61 H61 0.9500 .
C62 C63 1.383(10) .
C62 C69 1.502(10) .
C63 C64 1.386(9) .
C63 H63 0.9500 .
C64 C68 1.434(10) .
C65 C66 1.340(10) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.343(10) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C70 1.389(10) .
C69 C74 1.394(10) .
C70 C71 1.387(10) .
C70 H70 0.9500 .
C71 C72 1.368(10) .
C72 C73 1.382(10) .
C72 H72 0.9500 .
C73 C74 1.373(10) .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 C76 1.437(10) .
C75 H75 0.9500 .
C76 C77 1.366(11) .
C77 C78 1.388(12) .
C77 H77 0.9500 .
C78 C79 1.358(12) .
C78 H78 0.9500 .
C79 C80 1.389(11) .
C79 H79 0.9500 .
C80 H80 0.9500 .
N11 C113 1.289(9) .
N11 C110 1.434(9) .
N11 Zn2 2.219(6) 3_766
N12 C118 1.331(9) .
N12 C114 1.347(9) .
N12 Zn2 2.154(6) 3_766
N13 C104 1.392(11) .
N13 C103 1.408(10) .
N13 C90 1.437(10) .
N14 C106 1.393(10) .
N14 C105 1.398(10) .
N14 C107 1.457(10) .
N9 C81 1.317(10) .
N9 C85 1.364(10) .
N10 C86 1.281(10) .
N10 C87 1.434(10) .
C81 C82 1.384(11) .
C81 H81 0.9500 .
C82 C83 1.341(12) .
C82 H82 0.9500 .
C83 C84 1.388(12) .
C83 H83 0.9500 .
C84 C85 1.371(11) .
C84 H84 0.9500 .
C85 C86 1.452(11) .
C86 H86 0.9500 .
C87 C92 1.378(11) .
C87 C88 1.381(11) .
C88 C89 1.376(11) .
C88 H88 0.9500 .
C89 C90 1.383(11) .
C89 H89 0.9500 .
C90 C91 1.386(11) .
C91 C92 1.392(11) .
C91 H91 0.9500 .
C92 H92 0.9500 .
C93 C94 1.367(11) .
C93 C98 1.407(11) .
C93 C103 1.504(11) .
C94 C95 1.408(11) .
C94 H94 0.9500 .
C95 C96 1.349(11) .
C95 H95 0.9500 .
C96 C97 1.415(11) .
C96 C105 1.489(11) .
C97 C102 1.400(11) .
C97 C98 1.416(11) .
C98 C99 1.422(11) .
C99 C100 1.343(11) .
C99 C104 1.485(12) .
C100 C101 1.411(12) .
C100 H100 0.9500 .
C101 C102 1.365(11) .
C101 H101 0.9500 .
C102 C106 1.503(11) .
C103 O12 1.208(9) .
C104 O10 1.219(10) .
C105 O14 1.213(9) .
C106 O13 1.201(9) .
C107 C112 1.359(11) .
C107 C108 1.375(11) .
C108 C109 1.382(10) .
C108 H108 0.9500 .
C109 C110 1.370(10) .
C109 H109 0.9500 .
C110 C111 1.375(11) .
C111 C112 1.388(11) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 C114 1.468(10) .
C113 H113 0.9500 .
C114 C115 1.367(10) .
C115 C116 1.395(11) .
C115 H115 0.9500 .
C116 C117 1.337(12) .
C116 H116 0.9500 .
C117 C118 1.379(11) .
C117 H117 0.9500 .
C118 H118 0.9500 .
N1S C1S 1.152(14) .
C1S C2S 1.386(16) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.096(13) .
C3S C4S 1.409(18) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
N3S C5S 1.24(2) .
C5S C6S 1.34(2) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
B1 F4 1.346(12) .
B1 F2 1.351(11) .
B1 F3' 1.373(15) .
B1 F3 1.375(12) .
B1 F4' 1.376(15) .
B1 F2' 1.379(15) .
B1 F1 1.402(14) .
B2 F8 1.325(11) .
B2 F8' 1.339(15) .
B2 F5 1.363(12) .
B2 F7 1.369(12) .
B2 F6' 1.380(16) .
B2 F7' 1.394(15) .
B2 F6 1.405(11) .
S1 O1 1.376(19) .
S1 O2 1.469(15) .
S1 N200 1.575(19) .
S1 C1A 1.77(2) .
S2 O3 1.380(16) .
S2 N200 1.515(17) .
S2 O4 1.596(18) .
S2 C2A 1.91(2) .
C1A F2A 1.25(2) .
C1A F3A 1.32(2) .
C1A F1A 1.33(3) .
C2A F5A 1.34(2) .
C2A F6A 1.34(2) .
C2A F4A 1.34(2) .
S1' O1' 1.416(16) .
S1' O2' 1.45(2) .
S1' N202 1.583(17) .
S1' C1A' 1.86(3) .
S2' O4' 1.407(13) .
S2' O3' 1.412(13) .
S2' N202 1.658(17) .
S2' C2A' 1.92(3) .
C1A' F1A' 1.17(3) .
C1A' F3A' 1.26(3) .
C1A' F2A' 1.45(3) .
C2A' F6A' 1.30(3) .
C2A' F4A' 1.31(3) .
C2A' F5A' 1.32(3) .
S3 O6 1.43(2) .
S3 N201 1.48(3) .
S3 O5 1.62(2) .
S3 C3A 1.87(3) .
S4 O7 1.38(3) .
S4 O8 1.54(3) .
S4 N201 1.58(3) .
S4 C4A 1.80(3) .
C3A F1B 1.30(3) .
C3A F2B 1.31(3) .
C3A F3B 1.32(3) .
C4A F6B 1.27(3) .
C4A F5B 1.27(3) .
C4A F4B 1.36(3) .
S3' O6' 1.41(3) .
S3' O5' 1.49(3) .
S3' N301 1.64(3) .
S3' C3A' 1.84(3) .
S4' O8' 1.49(3) .
S4' O7' 1.50(3) .
S4' C4A' 1.67(3) .
S4' N301 1.71(3) .
C3A' F2B' 1.28(3) .
C3A' F3B' 1.34(3) .
C3A' F1B' 1.39(4) .
C4A' F4B' 1.35(4) .
S5 O9A 1.38(4) .
S5 O10A 1.49(4) .
S5 N102 1.64(4) .
S5 C5A 1.82(4) .
S6 O11A 1.31(3) .
S6 O12A 1.52(4) .
S6 N102 1.63(4) .
S6 C6A 1.86(4) .
C5A F1C 1.32(4) .
C5A F2C 1.34(4) .
C5A F3C 1.34(4) .
C6A F4C 1.33(4) .
C6A F6C 1.35(4) .
C6A F5C 1.35(4) .
F101 F107 1.77(5) .
N4S C7S 0.97(3) .
C7S C8S 1.49(4) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 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
C5 N1 C1 C2 0.3(16) .
Zn1 N1 C1 C2 -173.4(9) .
N1 C1 C2 C3 0(2) .
C1 C2 C3 C4 0(2) .
C2 C3 C4 C5 0(3) .
C1 N1 C5 C4 -0.5(16) .
Zn1 N1 C5 C4 174.2(10) .
C1 N1 C5 C6 179.7(9) .
Zn1 N1 C5 C6 -5.6(11) .
C3 C4 C5 N1 0(2) .
C3 C4 C5 C6 180.0(13) .
C7 N2 C6 C5 178.7(8) .
Zn1 N2 C6 C5 1.3(12) .
N1 C5 C6 N2 3.0(15) .
C4 C5 C6 N2 -176.7(11) .
C6 N2 C7 C12 111.2(10) .
Zn1 N2 C7 C12 -71.8(10) .
C6 N2 C7 C8 -72.6(11) .
Zn1 N2 C7 C8 104.4(8) .
C12 C7 C8 C9 -0.1(13) .
N2 C7 C8 C9 -176.3(8) .
C7 C8 C9 C10 0.7(13) .
C7 C8 C9 C13 178.7(8) .
C8 C9 C10 C11 -0.2(13) .
C13 C9 C10 C11 -178.1(8) .
C9 C10 C11 C12 -0.9(13) .
C10 C11 C12 C7 1.5(13) .
C8 C7 C12 C11 -1.0(13) .
N2 C7 C12 C11 175.1(8) .
C8 C9 C13 C18 -157.6(8) .
C10 C9 C13 C18 20.2(12) .
C8 C9 C13 C14 19.1(12) .
C10 C9 C13 C14 -163.1(8) .
C18 C13 C14 C15 4.7(12) .
C9 C13 C14 C15 -172.1(7) .
C13 C14 C15 C16 -2.1(12) .
C13 C14 C15 C25 176.3(8) .
C14 C15 C16 C19 176.1(7) .
C25 C15 C16 C19 -2.4(11) .
C14 C15 C16 C17 -2.7(12) .
C25 C15 C16 C17 178.8(8) .
C19 C16 C17 C18 -173.9(7) .
C15 C16 C17 C18 4.8(12) .
C19 C16 C17 C27 3.7(12) .
C15 C16 C17 C27 -177.6(8) .
C14 C13 C18 C17 -2.4(13) .
C9 C13 C18 C17 174.3(7) .
C16 C17 C18 C13 -2.3(13) .
C27 C17 C18 C13 -179.8(8) .
C17 C16 C19 C24 -3.3(11) .
C15 C16 C19 C24 177.9(7) .
C17 C16 C19 C20 177.0(7) .
C15 C16 C19 C20 -1.7(11) .
C24 C19 C20 C21 2.5(11) .
C16 C19 C20 C21 -177.9(7) .
C24 C19 C20 C26 -176.2(7) .
C16 C19 C20 C26 3.4(11) .
C19 C20 C21 C22 -3.6(12) .
C26 C20 C21 C22 175.1(8) .
C20 C21 C22 C23 3.2(12) .
C20 C21 C22 C29 -177.6(7) .
C21 C22 C23 C24 -1.6(12) .
C29 C22 C23 C24 179.1(7) .
C16 C19 C24 C23 179.4(7) .
C20 C19 C24 C23 -1.0(11) .
C16 C19 C24 C28 0.7(11) .
C20 C19 C24 C28 -179.7(7) .
C22 C23 C24 C19 0.6(12) .
C22 C23 C24 C28 179.2(8) .
C14 C15 C25 C26 -173.3(8) .
C16 C15 C25 C26 5.1(13) .
C15 C25 C26 C20 -3.5(14) .
C21 C20 C26 C25 -179.4(8) .
C19 C20 C26 C25 -0.7(12) .
C16 C17 C27 C28 -1.3(13) .
C18 C17 C27 C28 176.1(8) .
C17 C27 C28 C24 -1.3(14) .
C19 C24 C28 C27 1.6(12) .
C23 C24 C28 C27 -177.0(8) .
C23 C22 C29 C30 -35.0(11) .
C21 C22 C29 C30 145.7(8) .
C23 C22 C29 C34 144.7(8) .
C21 C22 C29 C34 -34.6(12) .
C34 C29 C30 C31 -4.1(12) .
C22 C29 C30 C31 175.7(7) .
C29 C30 C31 C32 2.7(12) .
C29 C30 C31 N3 -175.3(7) .
C35 N3 C31 C32 128.5(8) .
Zn2 N3 C31 C32 -64.0(9) .
C35 N3 C31 C30 -53.4(10) .
Zn2 N3 C31 C30 114.1(7) .
C30 C31 C32 C33 0.3(12) .
N3 C31 C32 C33 178.3(7) .
C31 C32 C33 C34 -1.8(13) .
C32 C33 C34 C29 0.4(13) .
C30 C29 C34 C33 2.5(12) .
C22 C29 C34 C33 -177.2(7) .
C31 N3 C35 C36 173.0(7) .
Zn2 N3 C35 C36 4.1(9) .
C40 N4 C36 C37 -0.2(13) .
Zn2 N4 C36 C37 170.6(7) .
C40 N4 C36 C35 -179.4(8) .
Zn2 N4 C36 C35 -8.6(9) .
N3 C35 C36 N4 3.2(12) .
N3 C35 C36 C37 -176.0(8) .
N4 C36 C37 C38 0.0(14) .
C35 C36 C37 C38 179.2(9) .
C36 C37 C38 C39 0.1(16) .
C37 C38 C39 C40 0.0(16) .
C36 N4 C40 C39 0.3(14) .
Zn2 N4 C40 C39 -168.8(7) .
C38 C39 C40 N4 -0.2(16) .
C45 N5 C41 C42 1.7(14) .
Zn1 N5 C41 C42 -173.2(7) .
N5 C41 C42 C43 -4.4(15) .
C41 C42 C43 C44 4.5(15) .
C42 C43 C44 C45 -2.2(16) .
C41 N5 C45 C44 0.8(14) .
Zn1 N5 C45 C44 176.3(7) .
C41 N5 C45 C46 179.9(8) .
Zn1 N5 C45 C46 -4.6(10) .
C43 C44 C45 N5 -0.5(15) .
C43 C44 C45 C46 -179.6(9) .
C47 N6 C46 C45 -178.2(8) .
Zn1 N6 C46 C45 -1.2(11) .
N5 C45 C46 N6 3.9(14) .
C44 C45 C46 N6 -176.9(9) .
C46 N6 C47 C52 101.5(10) .
Zn1 N6 C47 C52 -74.8(10) .
C46 N6 C47 C48 -77.2(11) .
Zn1 N6 C47 C48 106.5(8) .
C52 C47 C48 C49 -2.8(13) .
N6 C47 C48 C49 175.9(8) .
C47 C48 C49 C50 0.0(13) .
C47 C48 C49 C53 180.0(7) .
C48 C49 C50 C51 2.4(14) .
C53 C49 C50 C51 -177.5(9) .
C49 C50 C51 C52 -2.1(16) .
C50 C51 C52 C47 -0.6(16) .
C48 C47 C52 C51 3.1(15) .
N6 C47 C52 C51 -175.6(9) .
C48 C49 C53 C58 138.6(9) .
C50 C49 C53 C58 -41.4(12) .
C48 C49 C53 C54 -43.9(12) .
C50 C49 C53 C54 136.0(9) .
C58 C53 C54 C55 2.0(12) .
C49 C53 C54 C55 -175.5(8) .
C53 C54 C55 C65 178.0(8) .
C53 C54 C55 C56 -1.3(12) .
C54 C55 C56 C57 -0.1(11) .
C65 C55 C56 C57 -179.5(7) .
C54 C55 C56 C59 178.5(7) .
C65 C55 C56 C59 -0.8(10) .
C59 C56 C57 C58 -177.8(8) .
C55 C56 C57 C58 0.9(11) .
C59 C56 C57 C67 0.2(11) .
C55 C56 C57 C67 178.8(7) .
C54 C53 C58 C57 -1.2(13) .
C49 C53 C58 C57 176.2(8) .
C56 C57 C58 C53 -0.2(13) .
C67 C57 C58 C53 -178.0(8) .
C57 C56 C59 C60 178.9(7) .
C55 C56 C59 C60 0.3(11) .
C57 C56 C59 C64 0.8(11) .
C55 C56 C59 C64 -177.9(7) .
C56 C59 C60 C61 -178.8(7) .
C64 C59 C60 C61 -0.7(11) .
C56 C59 C60 C66 0.9(11) .
C64 C59 C60 C66 179.1(7) .
C59 C60 C61 C62 2.2(11) .
C66 C60 C61 C62 -177.5(7) .
C60 C61 C62 C63 -2.4(11) .
C60 C61 C62 C69 177.8(7) .
C61 C62 C63 C64 1.1(11) .
C69 C62 C63 C64 -179.2(7) .
C62 C63 C64 C59 0.4(12) .
C62 C63 C64 C68 -179.9(7) .
C56 C59 C64 C63 177.6(7) .
C60 C59 C64 C63 -0.6(11) .
C56 C59 C64 C68 -2.1(11) .
C60 C59 C64 C68 179.7(7) .
C54 C55 C65 C66 -179.2(8) .
C56 C55 C65 C66 0.1(12) .
C55 C65 C66 C60 1.1(12) .
C61 C60 C66 C65 178.2(8) .
C59 C60 C66 C65 -1.6(11) .
C56 C57 C67 C68 0.3(12) .
C58 C57 C67 C68 178.2(9) .
C57 C67 C68 C64 -1.7(13) .
C63 C64 C68 C67 -177.1(8) .
C59 C64 C68 C67 2.6(12) .
C63 C62 C69 C70 43.7(11) .
C61 C62 C69 C70 -136.6(8) .
C63 C62 C69 C74 -135.3(8) .
C61 C62 C69 C74 44.4(11) .
C74 C69 C70 C71 1.7(12) .
C62 C69 C70 C71 -177.4(7) .
C69 C70 C71 C72 0.7(12) .
C69 C70 C71 N7 -171.3(7) .
C75 N7 C71 C72 69.7(11) .
Zn2 N7 C71 C72 -89.6(8) .
C75 N7 C71 C70 -118.3(9) .
Zn2 N7 C71 C70 82.4(8) .
C70 C71 C72 C73 -2.4(13) .
N7 C71 C72 C73 169.5(8) .
C71 C72 C73 C74 1.7(13) .
C72 C73 C74 C69 0.7(13) .
C70 C69 C74 C73 -2.4(12) .
C62 C69 C74 C73 176.7(8) .
C71 N7 C75 C76 -176.3(7) .
Zn2 N7 C75 C76 -14.2(9) .
C80 N8 C76 C77 5.2(13) .
Zn2 N8 C76 C77 -166.6(8) .
C80 N8 C76 C75 -179.3(8) .
Zn2 N8 C76 C75 8.8(9) .
N7 C75 C76 N8 4.4(12) .
N7 C75 C76 C77 179.8(9) .
N8 C76 C77 C78 -3.9(15) .
C75 C76 C77 C78 -179.1(10) .
C76 C77 C78 C79 -0.7(17) .
C77 C78 C79 C80 3.8(17) .
C76 N8 C80 C79 -2.0(13) .
Zn2 N8 C80 C79 168.6(7) .
C78 C79 C80 N8 -2.5(15) .
C85 N9 C81 C82 -0.4(13) .
Zn1 N9 C81 C82 -172.7(7) .
N9 C81 C82 C83 0.9(15) .
C81 C82 C83 C84 -0.5(16) .
C82 C83 C84 C85 -0.2(16) .
C81 N9 C85 C84 -0.4(13) .
Zn1 N9 C85 C84 173.0(7) .
C81 N9 C85 C86 178.8(8) .
Zn1 N9 C85 C86 -7.8(10) .
C83 C84 C85 N9 0.7(15) .
C83 C84 C85 C86 -178.5(9) .
C87 N10 C86 C85 179.5(8) .
Zn1 N10 C86 C85 1.6(11) .
N9 C85 C86 N10 4.2(13) .
C84 C85 C86 N10 -176.5(9) .
C86 N10 C87 C92 109.3(10) .
Zn1 N10 C87 C92 -73.1(9) .
C86 N10 C87 C88 -76.7(11) .
Zn1 N10 C87 C88 100.8(9) .
C92 C87 C88 C89 1.6(13) .
N10 C87 C88 C89 -172.1(8) .
C87 C88 C89 C90 0.7(13) .
C88 C89 C90 C91 -1.9(13) .
C88 C89 C90 N13 173.3(8) .
C104 N13 C90 C89 64.9(10) .
C103 N13 C90 C89 -113.1(9) .
C104 N13 C90 C91 -120.0(9) .
C103 N13 C90 C91 62.0(10) .
C89 C90 C91 C92 0.8(13) .
N13 C90 C91 C92 -174.3(8) .
C88 C87 C92 C91 -2.7(14) .
N10 C87 C92 C91 171.2(8) .
C90 C91 C92 C87 1.4(14) .
C98 C93 C94 C95 -1.5(12) .
C103 C93 C94 C95 177.3(7) .
C93 C94 C95 C96 0.2(13) .
C94 C95 C96 C97 1.5(12) .
C94 C95 C96 C105 178.6(7) .
C95 C96 C97 C102 177.5(7) .
C105 C96 C97 C102 0.3(11) .
C95 C96 C97 C98 -1.9(11) .
C105 C96 C97 C98 -179.0(7) .
C94 C93 C98 C97 1.1(11) .
C103 C93 C98 C97 -177.7(7) .
C94 C93 C98 C99 -178.1(8) .
C103 C93 C98 C99 3.1(11) .
C102 C97 C98 C93 -178.8(7) .
C96 C97 C98 C93 0.6(11) .
C102 C97 C98 C99 0.4(11) .
C96 C97 C98 C99 179.8(7) .
C93 C98 C99 C100 179.1(8) .
C97 C98 C99 C100 0.0(12) .
C93 C98 C99 C104 -3.7(12) .
C97 C98 C99 C104 177.1(7) .
C98 C99 C100 C101 -0.1(13) .
C104 C99 C100 C101 -177.2(8) .
C99 C100 C101 C102 -0.2(14) .
C100 C101 C102 C97 0.6(13) .
C100 C101 C102 C106 -177.9(8) .
C96 C97 C102 C101 180.0(8) .
C98 C97 C102 C101 -0.7(11) .
C96 C97 C102 C106 -1.5(11) .
C98 C97 C102 C106 177.8(7) .
C104 N13 C103 O12 172.6(8) .
C90 N13 C103 O12 -9.6(11) .
C104 N13 C103 C93 -8.0(11) .
C90 N13 C103 C93 169.8(7) .
C94 C93 C103 O12 3.1(12) .
C98 C93 C103 O12 -178.1(7) .
C94 C93 C103 N13 -176.4(7) .
C98 C93 C103 N13 2.5(10) .
C103 N13 C104 O10 -174.5(8) .
C90 N13 C104 O10 7.7(12) .
C103 N13 C104 C99 7.5(12) .
C90 N13 C104 C99 -170.3(7) .
C100 C99 C104 O10 -2.2(14) .
C98 C99 C104 O10 -179.3(8) .
C100 C99 C104 N13 175.8(8) .
C98 C99 C104 N13 -1.3(12) .
C106 N14 C105 O14 176.1(8) .
C107 N14 C105 O14 -6.1(11) .
C106 N14 C105 C96 -4.2(11) .
C107 N14 C105 C96 173.6(7) .
C95 C96 C105 O14 4.9(12) .
C97 C96 C105 O14 -177.9(8) .
C95 C96 C105 N14 -174.8(7) .
C97 C96 C105 N14 2.4(10) .
C105 N14 C106 O13 -176.8(8) .
C107 N14 C106 O13 5.4(11) .
C105 N14 C106 C102 3.0(11) .
C107 N14 C106 C102 -174.8(6) .
C101 C102 C106 O13 -1.6(12) .
C97 C102 C106 O13 179.8(8) .
C101 C102 C106 N14 178.5(7) .
C97 C102 C106 N14 0.0(11) .
C106 N14 C107 C112 74.5(10) .
C105 N14 C107 C112 -103.5(9) .
C106 N14 C107 C108 -104.9(9) .
C105 N14 C107 C108 77.0(10) .
C112 C107 C108 C109 -0.7(12) .
N14 C107 C108 C109 178.8(7) .
C107 C108 C109 C110 0.4(12) .
C108 C109 C110 C111 0.1(12) .
C108 C109 C110 N11 -177.0(7) .
C113 N11 C110 C109 -45.6(10) .
Zn2 N11 C110 C109 121.5(7) 3_766
C113 N11 C110 C111 137.2(8) .
Zn2 N11 C110 C111 -55.7(9) 3_766
C109 C110 C111 C112 -0.4(12) .
N11 C110 C111 C112 176.8(7) .
C108 C107 C112 C111 0.4(13) .
N14 C107 C112 C111 -179.1(7) .
C110 C111 C112 C107 0.1(13) .
C110 N11 C113 C114 174.3(7) .
Zn2 N11 C113 C114 5.3(9) 3_766
C118 N12 C114 C115 1.0(12) .
Zn2 N12 C114 C115 179.5(7) 3_766
C118 N12 C114 C113 179.6(7) .
Zn2 N12 C114 C113 -1.8(9) 3_766
N11 C113 C114 N12 -2.5(11) .
N11 C113 C114 C115 176.1(8) .
N12 C114 C115 C116 -0.9(15) .
C113 C114 C115 C116 -179.4(9) .
C114 C115 C116 C117 0.4(17) .
C115 C116 C117 C118 -0.1(17) .
C114 N12 C118 C117 -0.6(13) .
Zn2 N12 C118 C117 -179.0(7) 3_766
C116 C117 C118 N12 0.2(16) .
O3 S2 N200 S1 -2(2) .
O4 S2 N200 S1 140.1(14) .
C2A S2 N200 S1 -114.5(15) .
O1 S1 N200 S2 158.6(16) .
O2 S1 N200 S2 24.1(19) .
C1A S1 N200 S2 -94.2(16) .
O1 S1 C1A F2A 178(2) .
O2 S1 C1A F2A -58(2) .
N200 S1 C1A F2A 68(2) .
O1 S1 C1A F3A 56(2) .
O2 S1 C1A F3A -179.9(18) .
N200 S1 C1A F3A -54(2) .
O1 S1 C1A F1A -66(2) .
O2 S1 C1A F1A 57.9(19) .
N200 S1 C1A F1A -176.7(16) .
O1' S1' N202 S2' -172.7(14) .
O2' S1' N202 S2' -41(2) .
C1A' S1' N202 S2' 77.0(18) .
O4' S2' N202 S1' -134.7(14) .
O3' S2' N202 S1' 2(2) .
C2A' S2' N202 S1' 114.4(17) .
O1' S1' C1A' F1A' -46(3) .
O2' S1' C1A' F1A' -173(2) .
N202 S1' C1A' F1A' 69(2) .
O1' S1' C1A' F3A' 173.1(18) .
O2' S1' C1A' F3A' 46(2) .
N202 S1' C1A' F3A' -72(2) .
O1' S1' C1A' F2A' 70.8(18) .
O2' S1' C1A' F2A' -57(2) .
N202 S1' C1A' F2A' -174.2(16) .
O6 S3 C3A F1B -172(2) .
N201 S3 C3A F1B 69(3) .
O5 S3 C3A F1B -52(3) .
O6 S3 C3A F2B 61(3) .
N201 S3 C3A F2B -58(3) .
O5 S3 C3A F2B -179(2) .
O6 S3 C3A F3B -54(3) .
N201 S3 C3A F3B -173(2) .
O5 S3 C3A F3B 66(3) .
O7 S4 C4A F6B -52(4) .
O8 S4 C4A F6B 67(3) .
N201 S4 C4A F6B -180(3) .
O7 S4 C4A F5B 69(3) .
O8 S4 C4A F5B -172(3) .
N201 S4 C4A F5B -59(3) .
O7 S4 C4A F4B -171(3) .
O8 S4 C4A F4B -52(3) .
N201 S4 C4A F4B 61(3) .
O6 S3 N201 S4 161(3) .
O5 S3 N201 S4 27(4) .
C3A S3 N201 S4 -86(3) .
O7 S4 N201 S3 26(5) .
O8 S4 N201 S3 -120(3) .
C4A S4 N201 S3 135(3) .
O6' S3' N301 S4' -68(6) .
O5' S3' N301 S4' 98(3) .
C3A' S3' N301 S4' -158(3) .
O8' S4' N301 S3' -130(3) .
O7' S4' N301 S3' -23(5) .
C4A' S4' N301 S3' 125(4) .
O6' S3' C3A' F2B' 134(6) .
O5' S3' C3A' F2B' 19(6) .
N301 S3' C3A' F2B' -75(6) .
O6' S3' C3A' F3B' -82(3) .
O5' S3' C3A' F3B' 164(3) .
N301 S3' C3A' F3B' 70(3) .
O6' S3' C3A' F1B' 38(3) .
O5' S3' C3A' F1B' -76(3) .
N301 S3' C3A' F1B' -170(3) .
O8' S4' C4A' F4B' -80(4) .
O7' S4' C4A' F4B' 159(4) .
N301 S4' C4A' F4B' 12(4) .
O11A S6 N102 S5 57(9) .
O12A S6 N102 S5 -68(6) .
C6A S6 N102 S5 -155(5) .
O9A S5 N102 S6 103(7) .
O10A S5 N102 S6 -26(7) .
C5A S5 N102 S6 -127(5) .
O9A S5 C5A F1C 13(7) .
O10A S5 C5A F1C 144(5) .
N102 S5 C5A F1C -113(6) .
O9A S5 C5A F2C -93(6) .
O10A S5 C5A F2C 38(5) .
N102 S5 C5A F2C 141(5) .
O9A S5 C5A F3C 136(7) .
O10A S5 C5A F3C -92(6) .
N102 S5 C5A F3C 11(7) .
O11A S6 C6A F4C 98(5) .
O12A S6 C6A F4C -151(5) .
N102 S6 C6A F4C -58(5) .
O11A S6 C6A F6C -17(5) .
O12A S6 C6A F6C 94(5) .
N102 S6 C6A F6C -173(5) .
O11A S6 C6A F5C -143(5) .
O12A S6 C6A F5C -32(5) .
N102 S6 C6A F5C 61(6) .
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 0.009 0.000 0.500 352 94 ' '
2 0.111 0.500 1.000 675 147 ' '
