#------------------------------------------------------------------------------
#$Date: 2021-04-01 12:30:47 +0300 (Thu, 01 Apr 2021) $
#$Revision: 263529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561432.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_1561432
loop_
_publ_author_name
'Qin, Ling'
'Qiao, Wen-Cheng'
'Zuo, Wei-Juan'
'Zeng, Si-Ying'
'Mei, Cao'
'Liu, Chang-Jiang'
_publ_section_title
;
 Two Zn coordination polymers with meso-helical chains based on
 mononuclear or dinuclear cluster units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              53
_journal_page_last               57
_journal_paper_doi               10.1016/j.jssc.2016.04.021
_journal_volume                  239
_journal_year                    2016
_chemical_formula_moiety         'C84 H56 N6 O10 Zn2'
_chemical_formula_sum            'C84 H56 N6 O10 Zn2'
_chemical_formula_weight         1440.09
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.7320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.2969(18)
_cell_length_b                   37.398(3)
_cell_length_c                   28.267(2)
_cell_measurement_reflns_used    16322
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.636
_cell_measurement_theta_min      2.173
_cell_volume                     21192(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex Smart CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            64171
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5936
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constra
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     919
_refine_ls_number_reflns         20844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.5500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                11061
_reflns_number_total             20844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-239-55.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               1561432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.82546(15) 0.32664(8) 0.25127(12) 0.0500(8) Uani 1 1 d . . .
H1 H 0.7942 0.3257 0.2676 0.060 Uiso 1 1 calc R . .
C2 C 0.84099(15) 0.35852(8) 0.23636(12) 0.0513(8) Uani 1 1 d . . .
H2 H 0.8221 0.3791 0.2442 0.062 Uiso 1 1 calc R . .
C3 C 0.88492(16) 0.36134(8) 0.20935(12) 0.0503(8) Uani 1 1 d . . .
C4 C 0.91327(15) 0.32909(8) 0.20035(12) 0.0507(9) Uani 1 1 d . . .
H4 H 0.9438 0.3290 0.1834 0.061 Uiso 1 1 calc R . .
C5 C 0.89449(15) 0.29801(8) 0.21735(12) 0.0509(9) Uani 1 1 d . . .
H5 H 0.9119 0.2767 0.2100 0.061 Uiso 1 1 calc R . .
C6 C 0.90408(16) 0.39640(8) 0.19284(12) 0.0492(8) Uani 1 1 d . . .
C7 C 0.86085(15) 0.42526(8) 0.18349(12) 0.0503(8) Uani 1 1 d . . .
H7 H 0.8187 0.4225 0.1861 0.060 Uiso 1 1 calc R . .
C8 C 0.87995(15) 0.45873(8) 0.17013(12) 0.0505(8) Uani 1 1 d . . .
H8 H 0.8501 0.4778 0.1635 0.061 Uiso 1 1 calc R . .
C9 C 0.94252(16) 0.46361(7) 0.16672(12) 0.0480(8) Uani 1 1 d . . .
C10 C 0.98687(16) 0.43408(8) 0.17705(12) 0.0521(9) Uani 1 1 d . . .
H10 H 1.0299 0.4368 0.1762 0.063 Uiso 1 1 calc R . .
C11 C 0.96566(16) 0.40069(8) 0.18859(12) 0.0499(8) Uani 1 1 d . . .
H11 H 0.9941 0.3811 0.1934 0.060 Uiso 1 1 calc R . .
C12 C 0.94212(15) 0.52975(8) 0.16820(13) 0.0485(8) Uani 1 1 d . . .
C13 C 0.92360(15) 0.53265(8) 0.21072(12) 0.0505(8) Uani 1 1 d . . .
H13 H 0.9236 0.5125 0.2300 0.061 Uiso 1 1 calc R . .
C14 C 0.90511(15) 0.56566(8) 0.22443(12) 0.0502(8) Uani 1 1 d . . .
H14 H 0.8927 0.5676 0.2529 0.060 Uiso 1 1 calc R . .
C15 C 0.90515(15) 0.59577(8) 0.19563(13) 0.0498(8) Uani 1 1 d . . .
C16 C 0.92367(15) 0.59288(8) 0.15310(12) 0.0496(8) Uani 1 1 d . . .
H16 H 0.9237 0.6130 0.1338 0.060 Uiso 1 1 calc R . .
C17 C 0.94216(15) 0.55987(8) 0.13939(12) 0.0525(9) Uani 1 1 d . . .
H17 H 0.9545 0.5579 0.1109 0.063 Uiso 1 1 calc R . .
C18 C 0.88809(15) 0.63160(8) 0.21231(12) 0.0512(9) Uani 1 1 d . . .
C19 C 0.84545(15) 0.63489(8) 0.24090(12) 0.0498(8) Uani 1 1 d . . .
H19 H 0.8251 0.6147 0.2484 0.060 Uiso 1 1 calc R . .
C20 C 0.83414(15) 0.66784(8) 0.25758(12) 0.0491(8) Uani 1 1 d . . .
H20 H 0.8066 0.6690 0.2770 0.059 Uiso 1 1 calc R . .
C21 C 0.90083(15) 0.69562(8) 0.21985(11) 0.0499(8) Uani 1 1 d . . .
H21 H 0.9196 0.7164 0.2125 0.060 Uiso 1 1 calc R . .
C22 C 0.91606(15) 0.66411(8) 0.20185(12) 0.0492(8) Uani 1 1 d . . .
H22 H 0.9443 0.6638 0.1830 0.059 Uiso 1 1 calc R . .
C23 C 1.01015(15) 0.49658(8) 0.12849(12) 0.0479(8) Uani 1 1 d . . .
C24 C 1.00012(16) 0.47565(8) 0.08718(12) 0.0525(9) Uani 1 1 d . . .
H24 H 0.9618 0.4617 0.0754 0.063 Uiso 1 1 calc R . .
C25 C 1.04677(16) 0.47482(8) 0.06224(12) 0.0537(9) Uani 1 1 d . . .
H25 H 1.0397 0.4596 0.0349 0.064 Uiso 1 1 calc R . .
C26 C 1.10278(16) 0.49603(8) 0.07721(12) 0.0485(8) Uani 1 1 d . . .
C27 C 1.11440(16) 0.51599(8) 0.12148(13) 0.0522(8) Uani 1 1 d . . .
H27 H 1.1537 0.5290 0.1347 0.063 Uiso 1 1 calc R . .
C28 C 1.06906(15) 0.51637(8) 0.14449(13) 0.0521(9) Uani 1 1 d . . .
H28 H 1.0772 0.5307 0.1729 0.063 Uiso 1 1 calc R . .
C29 C 1.14954(15) 0.49689(8) 0.04744(12) 0.0485(8) Uani 1 1 d . . .
C30 C 1.12996(16) 0.48417(8) 0.00023(13) 0.0526(9) Uani 1 1 d . . .
H30 H 1.0873 0.4746 -0.0136 0.063 Uiso 1 1 calc R . .
C31 C 1.17253(16) 0.48486(9) -0.02906(13) 0.0555(9) Uani 1 1 d . . .
H31 H 1.1589 0.4752 -0.0613 0.067 Uiso 1 1 calc R . .
C32 C 1.23592(16) 0.50057(8) -0.00801(12) 0.0505(8) Uani 1 1 d . . .
C33 C 1.25546(17) 0.51360(8) 0.03971(13) 0.0531(9) Uani 1 1 d . . .
H33 H 1.2972 0.5241 0.0538 0.064 Uiso 1 1 calc R . .
C34 C 1.21235(16) 0.51109(8) 0.06749(13) 0.0512(9) Uani 1 1 d . . .
H34 H 1.2267 0.5193 0.1005 0.061 Uiso 1 1 calc R . .
C35 C 1.28459(15) 0.47004(8) -0.06349(13) 0.0502(8) Uani 1 1 d . . .
C36 C 1.29765(15) 0.43870(8) -0.03541(13) 0.0527(9) Uani 1 1 d . . .
H36 H 1.3020 0.4393 -0.0016 0.063 Uiso 1 1 calc R . .
C37 C 1.30418(15) 0.40653(8) -0.05795(12) 0.0524(9) Uani 1 1 d . . .
H37 H 1.3129 0.3856 -0.0392 0.063 Uiso 1 1 calc R . .
C38 C 1.29765(15) 0.40571(8) -0.10855(12) 0.0496(8) Uani 1 1 d . . .
C39 C 1.28459(15) 0.43705(8) -0.13662(13) 0.0533(9) Uani 1 1 d . . .
H39 H 1.2802 0.4365 -0.1705 0.064 Uiso 1 1 calc R . .
C40 C 1.27806(16) 0.46922(9) -0.11409(13) 0.0556(9) Uani 1 1 d . . .
H40 H 1.2693 0.4902 -0.1329 0.067 Uiso 1 1 calc R . .
C41 C 1.30660(15) 0.37121(8) -0.13207(12) 0.0491(8) Uani 1 1 d . . .
C42 C 1.28338(15) 0.33873(8) -0.12131(12) 0.0509(8) Uani 1 1 d . . .
H42 H 1.2619 0.3377 -0.0976 0.061 Uiso 1 1 calc R . .
C43 C 1.29151(14) 0.30831(8) -0.14491(11) 0.0481(8) Uani 1 1 d . . .
H43 H 1.2747 0.2870 -0.1372 0.058 Uiso 1 1 calc R . .
C44 C 1.34675(15) 0.33860(8) -0.18929(12) 0.0519(9) Uani 1 1 d . . .
H44 H 1.3683 0.3388 -0.2130 0.062 Uiso 1 1 calc R . .
C45 C 1.34081(15) 0.36977(8) -0.16659(12) 0.0526(9) Uani 1 1 d . . .
H45 H 1.3597 0.3905 -0.1741 0.063 Uiso 1 1 calc R . .
C46 C 1.29090(16) 0.53645(8) -0.05519(12) 0.0515(9) Uani 1 1 d . . .
C47 C 1.25266(16) 0.56562(8) -0.05433(11) 0.0494(8) Uani 1 1 d . . .
H47 H 1.2184 0.5635 -0.0411 0.059 Uiso 1 1 calc R . .
C48 C 1.26414(15) 0.59834(8) -0.07284(12) 0.0528(9) Uani 1 1 d . . .
H48 H 1.2379 0.6179 -0.0714 0.063 Uiso 1 1 calc R . .
C49 C 1.31466(16) 0.60243(8) -0.09374(12) 0.0509(9) Uani 1 1 d . . .
C50 C 1.35154(15) 0.57259(8) -0.09360(12) 0.0540(9) Uani 1 1 d . . .
H50 H 1.3859 0.5744 -0.1068 0.065 Uiso 1 1 calc R . .
C51 C 1.34085(16) 0.53991(8) -0.07495(12) 0.0545(9) Uani 1 1 d . . .
H51 H 1.3675 0.5204 -0.0758 0.065 Uiso 1 1 calc R . .
C52 C 0.67741(15) 0.36427(8) 0.11868(12) 0.0489(8) Uani 1 1 d . . .
C53 C 0.71000(15) 0.33307(8) 0.11577(12) 0.0498(8) Uani 1 1 d . . .
H53 H 0.7366 0.3319 0.0956 0.060 Uiso 1 1 calc R . .
C54 C 0.70340(15) 0.30372(8) 0.14242(12) 0.0500(8) Uani 1 1 d . . .
H54 H 0.7279 0.2835 0.1405 0.060 Uiso 1 1 calc R . .
C55 C 0.63731(15) 0.33170(8) 0.17578(12) 0.0543(9) Uani 1 1 d . . .
H55 H 0.6093 0.3313 0.1948 0.065 Uiso 1 1 calc R . .
C56 C 0.64631(15) 0.36348(8) 0.15525(13) 0.0553(9) Uani 1 1 d . . .
H56 H 0.6318 0.3846 0.1655 0.066 Uiso 1 1 calc R . .
C57 C 0.96088(15) 0.26181(7) 0.34965(12) 0.0451(8) Uani 1 1 d . . .
C58 C 1.02528(16) 0.27714(8) 0.38192(12) 0.0477(8) Uani 1 1 d . . .
C59 C 1.08487(16) 0.25921(8) 0.38876(12) 0.0520(8) Uani 1 1 d . . .
H59 H 1.0848 0.2378 0.3720 0.062 Uiso 1 1 calc R . .
C60 C 1.14459(15) 0.27330(8) 0.42059(12) 0.0485(8) Uani 1 1 d . . .
H60 H 1.1845 0.2613 0.4252 0.058 Uiso 1 1 calc R . .
C61 C 1.14471(15) 0.30532(8) 0.44559(12) 0.0466(8) Uani 1 1 d . . .
C62 C 1.08511(15) 0.32325(8) 0.43876(11) 0.0500(8) Uani 1 1 d . . .
H62 H 1.0852 0.3447 0.4555 0.060 Uiso 1 1 calc R . .
C63 C 1.02540(16) 0.30916(8) 0.40692(12) 0.0514(8) Uani 1 1 d . . .
H63 H 0.9855 0.3212 0.4024 0.062 Uiso 1 1 calc R . .
C64 C 0.72203(14) 0.18778(8) 0.02847(11) 0.0467(8) Uani 1 1 d . . .
C65 C 0.78622(15) 0.17893(8) 0.05783(12) 0.0498(8) Uani 1 1 d . . .
H65 H 0.8145 0.1680 0.0433 0.060 Uiso 1 1 calc R . .
C66 C 0.80833(15) 0.18617(8) 0.10801(12) 0.0478(8) Uani 1 1 d . . .
H66 H 0.8516 0.1800 0.1277 0.057 Uiso 1 1 calc R . .
C67 C 0.76628(15) 0.20285(7) 0.13015(11) 0.0420(7) Uani 1 1 d . . .
C68 C 0.70184(15) 0.21113(7) 0.09959(12) 0.0471(8) Uani 1 1 d . . .
H68 H 0.6731 0.2221 0.1136 0.056 Uiso 1 1 calc R . .
C69 C 0.67957(15) 0.20342(7) 0.04902(12) 0.0479(8) Uani 1 1 d . . .
H69 H 0.6360 0.2088 0.0291 0.057 Uiso 1 1 calc R . .
C70 C 0.79051(14) 0.21307(8) 0.18502(11) 0.0449(8) Uani 1 1 d . . .
C71 C 0.70138(15) 0.28282(8) 0.30890(12) 0.0431(8) Uani 1 1 d . . .
C72 C 0.72561(15) 0.29442(7) 0.36289(12) 0.0448(8) Uani 1 1 d . . .
C73 C 0.78833(15) 0.28650(7) 0.39409(12) 0.0467(8) Uani 1 1 d . . .
H73 H 0.8168 0.2744 0.3808 0.056 Uiso 1 1 calc R . .
C74 C 0.81192(15) 0.29555(7) 0.44467(12) 0.0492(8) Uani 1 1 d . . .
H74 H 0.8559 0.2913 0.4647 0.059 Uiso 1 1 calc R . .
C75 C 0.76649(15) 0.31127(8) 0.46392(12) 0.0479(8) Uani 1 1 d . . .
C76 C 0.70235(15) 0.32033(8) 0.43360(12) 0.0494(8) Uani 1 1 d . . .
H76 H 0.6730 0.3314 0.4469 0.059 Uiso 1 1 calc R . .
C77 C 0.68395(15) 0.31256(8) 0.38424(12) 0.0484(8) Uani 1 1 d . . .
H77 H 0.6418 0.3195 0.3634 0.058 Uiso 1 1 calc R . .
C78 C 0.84430(15) 0.30828(8) 0.54697(12) 0.0442(8) Uani 1 1 d . . .
C79 C 0.90334(16) 0.32593(8) 0.55105(12) 0.0527(9) Uani 1 1 d . . .
H79 H 0.9024 0.3463 0.5320 0.063 Uiso 1 1 calc R . .
C80 C 0.96374(15) 0.31308(8) 0.58357(11) 0.0493(8) Uani 1 1 d . . .
H80 H 1.0032 0.3249 0.5863 0.059 Uiso 1 1 calc R . .
C81 C 0.96511(14) 0.28258(8) 0.61200(11) 0.0444(8) Uani 1 1 d . . .
C82 C 0.90607(15) 0.26493(8) 0.60792(12) 0.0481(8) Uani 1 1 d . . .
H82 H 0.9070 0.2445 0.6269 0.058 Uiso 1 1 calc R . .
C83 C 0.84566(15) 0.27778(8) 0.57541(11) 0.0511(8) Uani 1 1 d . . .
H83 H 0.8062 0.2660 0.5727 0.061 Uiso 1 1 calc R . .
C84 C 0.53032(16) 0.23081(8) 0.14581(12) 0.0454(8) Uani 1 1 d . . .
N1 N 0.85351(12) 0.29595(6) 0.24343(9) 0.0492(7) Uani 1 1 d . . .
N2 N 0.86026(11) 0.69871(6) 0.24765(9) 0.0456(6) Uani 1 1 d . . .
N3 N 0.96373(12) 0.49704(6) 0.15515(9) 0.0473(6) Uani 1 1 d . . .
N4 N 1.27718(12) 0.50220(6) -0.03843(10) 0.0500(6) Uani 1 1 d . . .
N5 N 1.32299(11) 0.30785(6) -0.17897(9) 0.0461(6) Uani 1 1 d . . .
N6 N 0.66589(12) 0.30159(6) 0.17026(9) 0.0478(7) Uani 1 1 d . . .
O1 O 0.96161(9) 0.23911(5) 0.31780(8) 0.0500(6) Uani 1 1 d . . .
O2 O 0.90837(9) 0.27296(5) 0.35377(7) 0.0485(5) Uani 1 1 d . . .
O3 O 1.20492(9) 0.31955(5) 0.47775(7) 0.0490(5) Uani 1 1 d . . .
O4 O 0.85046(9) 0.20896(5) 0.21107(7) 0.0476(5) Uani 1 1 d . . .
O5 O 0.75029(9) 0.22752(5) 0.20280(7) 0.0465(5) Uani 1 1 d . . .
O6 O 0.74087(10) 0.26789(5) 0.29142(7) 0.0459(5) Uani 1 1 d . . .
O7 O 0.64180(10) 0.28648(5) 0.28282(8) 0.0476(5) Uani 1 1 d . . .
O8 O 0.78319(10) 0.32050(5) 0.51452(8) 0.0507(6) Uani 1 1 d . . .
O9 O 0.58255(10) 0.22043(5) 0.14154(7) 0.0473(5) Uani 1 1 d . . .
O10 O 0.53120(10) 0.25396(5) 0.17837(8) 0.0485(5) Uani 1 1 d . . .
Zn1 Zn 0.839936(17) 0.242632(9) 0.281132(14) 0.04281(10) Uani 1 1 d . . .
Zn2 Zn 0.650844(17) 0.251585(9) 0.213838(14) 0.04286(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
C2 C1 N1 122.4(3) . .
C2 C1 H1 118.8 . .
N1 C1 H1 118.8 . .
C1 C2 C3 121.3(3) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C2 C3 C4 116.1(3) . .
C2 C3 C6 122.8(3) . .
C4 C3 C6 121.0(3) . .
C5 C4 C3 118.0(3) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
N1 C5 C4 124.9(3) . .
N1 C5 H5 117.6 . .
C4 C5 H5 117.6 . .
C11 C6 C7 119.2(3) . .
C11 C6 C3 120.1(3) . .
C7 C6 C3 120.6(3) . .
C6 C7 C8 120.7(3) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C9 C8 C7 120.7(3) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 N3 121.9(3) . .
C8 C9 C10 118.3(3) . .
N3 C9 C10 119.8(3) . .
C11 C10 C9 119.8(3) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C6 C11 C10 121.3(3) . .
C6 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C13 C12 C17 120.0(3) . .
C13 C12 N3 120.7(3) . .
C17 C12 N3 119.3(3) . .
C14 C13 C12 120.0(3) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C13 120.0(3) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.0(3) . .
C14 C15 C18 119.3(3) . .
C16 C15 C18 120.6(3) . .
C15 C16 C17 120.0(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C12 120.0(3) . .
C16 C17 H17 120.0 . .
C12 C17 H17 120.0 . .
C19 C18 C22 116.0(3) . .
C19 C18 C15 121.8(3) . .
C22 C18 C15 122.1(3) . .
C20 C19 C18 119.9(3) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
N2 C20 C19 124.4(3) . .
N2 C20 H20 117.8 . .
C19 C20 H20 117.8 . .
N2 C21 C22 124.6(3) . .
N2 C21 H21 117.7 . .
C22 C21 H21 117.7 . .
C21 C22 C18 119.3(3) . .
C21 C22 H22 120.3 . .
C18 C22 H22 120.3 . .
C24 C23 C28 116.6(3) . .
C24 C23 N3 121.5(3) . .
C28 C23 N3 121.9(3) . .
C23 C24 C25 120.8(3) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C24 121.5(3) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C25 C26 C27 117.0(3) . .
C25 C26 C29 120.6(3) . .
C27 C26 C29 122.4(3) . .
C28 C27 C26 120.1(3) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C23 123.8(3) . .
C27 C28 H28 118.1 . .
C23 C28 H28 118.1 . .
C30 C29 C34 118.7(3) . .
C30 C29 C26 120.4(3) . .
C34 C29 C26 120.9(3) . .
C29 C30 C31 121.8(3) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C32 C31 C30 118.1(3) . .
C32 C31 H31 120.9 . .
C30 C31 H31 120.9 . .
C33 C32 C31 119.8(3) . .
C33 C32 N4 122.6(3) . .
C31 C32 N4 117.5(3) . .
C32 C33 C34 119.6(3) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C29 C34 C33 121.8(3) . .
C29 C34 H34 119.1 . .
C33 C34 H34 119.1 . .
C36 C35 C40 120.0(3) . .
C36 C35 N4 117.4(3) . .
C40 C35 N4 122.6(3) . .
C35 C36 C37 120.0(3) . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 120.0(3) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 120.0(3) . .
C37 C38 C41 119.6(3) . .
C39 C38 C41 120.4(3) . .
C40 C39 C38 120.0(3) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C35 120.0(3) . .
C39 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
C42 C41 C45 115.3(3) . .
C42 C41 C38 123.5(3) . .
C45 C41 C38 121.2(3) . .
C43 C42 C41 120.8(3) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
N5 C43 C42 122.6(3) . .
N5 C43 H43 118.7 . .
C42 C43 H43 118.7 . .
N5 C44 C45 122.5(3) . .
N5 C44 H44 118.8 . .
C45 C44 H44 118.8 . .
C44 C45 C41 121.0(3) . .
C44 C45 H45 119.5 . .
C41 C45 H45 119.5 . .
C51 C46 C47 118.9(3) . .
C51 C46 N4 119.7(3) . .
C47 C46 N4 121.3(3) . .
C46 C47 C48 121.1(3) . .
C46 C47 H47 119.5 . .
C48 C47 H47 119.5 . .
C47 C48 C49 121.0(3) . .
C47 C48 H48 119.5 . .
C49 C48 H48 119.5 . .
C50 C49 C48 115.7(3) . .
C50 C49 C52 122.4(3) . 5_765
C48 C49 C52 121.7(3) . 5_765
C49 C50 C51 123.8(3) . .
C49 C50 H50 118.1 . .
C51 C50 H50 118.1 . .
C46 C51 C50 119.5(3) . .
C46 C51 H51 120.3 . .
C50 C51 H51 120.3 . .
C53 C52 C56 113.5(3) . .
C53 C52 C49 123.3(3) . 5_765
C56 C52 C49 122.1(3) . 5_765
C54 C53 C52 120.1(3) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
N6 C54 C53 125.6(3) . .
N6 C54 H54 117.2 . .
C53 C54 H54 117.2 . .
N6 C55 C56 124.0(3) . .
N6 C55 H55 118.0 . .
C56 C55 H55 118.0 . .
C55 C56 C52 120.0(3) . .
C55 C56 H56 120.0 . .
C52 C56 H56 120.0 . .
O2 C57 O1 122.2(2) . .
O2 C57 C58 119.4(3) . .
O1 C57 C58 118.4(3) . .
C59 C58 C63 120.0(3) . .
C59 C58 C57 120.7(3) . .
C63 C58 C57 119.2(3) . .
C58 C59 C60 120.0(3) . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.0 . .
C61 C60 C59 120.0(3) . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C62 C61 C60 120.0(3) . .
C62 C61 O3 120.0(3) . .
C60 C61 O3 120.0(3) . .
C61 C62 C63 120.0(3) . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C58 120.0(3) . .
C62 C63 H63 120.0 . .
C58 C63 H63 120.0 . .
C69 C64 C65 120.9(3) . .
C69 C64 O3 123.2(3) . 8_455
C65 C64 O3 115.9(2) . 8_455
C66 C65 C64 120.2(3) . .
C66 C65 H65 119.9 . .
C64 C65 H65 119.9 . .
C65 C66 C67 120.4(3) . .
C65 C66 H66 119.8 . .
C67 C66 H66 119.8 . .
C68 C67 C66 117.9(3) . .
C68 C67 C70 120.4(3) . .
C66 C67 C70 121.6(3) . .
C69 C68 C67 121.4(3) . .
C69 C68 H68 119.3 . .
C67 C68 H68 119.3 . .
C64 C69 C68 119.2(3) . .
C64 C69 H69 120.4 . .
C68 C69 H69 120.4 . .
O4 C70 O5 121.2(2) . .
O4 C70 C67 120.1(3) . .
O5 C70 C67 118.6(2) . .
O7 C71 O6 120.4(3) . .
O7 C71 C72 120.3(3) . .
O6 C71 C72 119.2(3) . .
C73 C72 C77 116.8(3) . .
C73 C72 C71 121.4(3) . .
C77 C72 C71 121.8(3) . .
C72 C73 C74 123.3(3) . .
C72 C73 H73 118.3 . .
C74 C73 H73 118.3 . .
C73 C74 C75 116.6(3) . .
C73 C74 H74 121.7 . .
C75 C74 H74 121.7 . .
C76 C75 C74 122.1(3) . .
C76 C75 O8 115.5(3) . .
C74 C75 O8 122.4(3) . .
C77 C76 C75 117.9(3) . .
C77 C76 H76 121.0 . .
C75 C76 H76 121.0 . .
C76 C77 C72 122.9(3) . .
C76 C77 H77 118.5 . .
C72 C77 H77 118.5 . .
C79 C78 C83 120.0(3) . .
C79 C78 O8 121.1(3) . .
C83 C78 O8 118.9(3) . .
C78 C79 C80 120.0(3) . .
C78 C79 H79 120.0 . .
C80 C79 H79 120.0 . .
C81 C80 C79 120.0(3) . .
C81 C80 H80 120.0 . .
C79 C80 H80 120.0 . .
C80 C81 C82 120.0(3) . .
C80 C81 C84 118.8(3) . 8_556
C82 C81 C84 121.2(3) . 8_556
C81 C82 C83 120.0(3) . .
C81 C82 H82 120.0 . .
C83 C82 H82 120.0 . .
C82 C83 C78 120.0(3) . .
C82 C83 H83 120.0 . .
C78 C83 H83 120.0 . .
O9 C84 O10 120.1(3) . .
O9 C84 C81 121.0(3) . 8_455
O10 C84 C81 118.9(3) . 8_455
C5 N1 C1 117.09(19) . .
C5 N1 Zn1 120.91(14) . .
C1 N1 Zn1 121.68(14) . .
C20 N2 C21 115.83(19) . .
C20 N2 Zn2 121.27(14) . 4_655
C21 N2 Zn2 122.24(14) . 4_655
C12 N3 C9 123.81(18) . .
C12 N3 C23 119.75(17) . .
C9 N3 C23 116.44(17) . .
C32 N4 C46 118.37(17) . .
C32 N4 C35 117.19(17) . .
C46 N4 C35 121.33(19) . .
C44 N5 C43 117.67(19) . .
C44 N5 Zn1 118.10(14) . 8
C43 N5 Zn1 124.22(14) . 8
C54 N6 C55 115.07(19) . .
C54 N6 Zn2 126.45(14) . .
C55 N6 Zn2 118.36(15) . .
C57 O1 Zn1 89.98(14) . .
C57 O2 Zn1 93.92(14) . .
C64 O3 C61 117.40(17) 8_556 .
C70 O4 Zn1 93.42(14) . .
C70 O5 Zn2 163.81(13) . .
C70 O5 Zn1 91.86(13) . .
Zn2 O5 Zn1 104.28(7) . .
C71 O6 Zn1 163.5(2) . .
C71 O6 Zn2 92.15(18) . .
Zn1 O6 Zn2 104.23(8) . .
C71 O7 Zn2 94.37(19) . .
C78 O8 C75 116.9(2) . .
C84 O9 Zn2 94.17(19) . .
C84 O10 Zn2 91.81(18) . .
N5 Zn1 N1 176.31(9) 8_456 .
N5 Zn1 O2 96.96(8) 8_456 .
N1 Zn1 O2 81.45(8) . .
N5 Zn1 O6 88.51(7) 8_456 .
N1 Zn1 O6 88.20(8) . .
O2 Zn1 O6 90.87(7) . .
N5 Zn1 O4 92.73(8) 8_456 .
N1 Zn1 O4 90.63(8) . .
O2 Zn1 O4 139.36(7) . .
O6 Zn1 O4 128.87(7) . .
N5 Zn1 O1 93.86(8) 8_456 .
N1 Zn1 O1 87.86(8) . .
O2 Zn1 O1 53.48(7) . .
O6 Zn1 O1 144.31(7) . .
O4 Zn1 O1 86.63(7) . .
N5 Zn1 O5 92.90(7) 8_456 .
N1 Zn1 O5 87.89(8) . .
O2 Zn1 O5 163.17(6) . .
O6 Zn1 O5 75.73(7) . .
O4 Zn1 O5 53.14(6) . .
O1 Zn1 O5 139.48(7) . .
N2 Zn2 N6 174.63(9) 4_645 .
N2 Zn2 O9 81.67(8) 4_645 .
N6 Zn2 O9 95.32(8) . .
N2 Zn2 O10 88.02(7) 4_645 .
N6 Zn2 O10 93.76(7) . .
O9 Zn2 O10 53.45(7) . .
N2 Zn2 O7 91.92(7) 4_645 .
N6 Zn2 O7 93.22(8) . .
O9 Zn2 O7 140.31(7) . .
O10 Zn2 O7 87.39(7) . .
N2 Zn2 O5 88.60(7) 4_645 .
N6 Zn2 O5 86.99(7) . .
O9 Zn2 O5 90.86(7) . .
O10 Zn2 O5 144.25(7) . .
O7 Zn2 O5 128.30(7) . .
N2 Zn2 O6 87.99(7) 4_645 .
N6 Zn2 O6 93.89(8) . .
O9 Zn2 O6 163.29(7) . .
O10 Zn2 O6 139.64(7) . .
O7 Zn2 O6 52.65(7) . .
O5 Zn2 O6 75.72(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.343(4) .
C1 N1 1.347(3) .
C1 H1 0.9300 .
C2 C3 1.397(4) .
C2 H2 0.9300 .
C3 C4 1.410(4) .
C3 C6 1.494(4) .
C4 C5 1.368(4) .
C4 H4 0.9300 .
C5 N1 1.321(3) .
C5 H5 0.9300 .
C6 C11 1.366(4) .
C6 C7 1.385(4) .
C7 C8 1.407(4) .
C7 H7 0.9300 .
C8 C9 1.380(4) .
C8 H8 0.9300 .
C9 N3 1.405(3) .
C9 C10 1.418(4) .
C10 C11 1.404(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.390(4) .
C12 C17 1.390(4) .
C12 N3 1.400(3) .
C13 C14 1.390(4) .
C13 H13 0.9300 .
C14 C15 1.390(4) .
C14 H14 0.9300 .
C15 C16 1.390(4) .
C15 C18 1.505(4) .
C16 C17 1.390(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.410(4) .
C18 C22 1.428(4) .
C19 C20 1.369(4) .
C19 H19 0.9300 .
C20 N2 1.352(3) .
C20 H20 0.9300 .
C21 N2 1.355(3) .
C21 C22 1.365(4) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.361(4) .
C23 C28 1.394(4) .
C23 N3 1.432(3) .
C24 C25 1.399(4) .
C24 H24 0.9300 .
C25 C26 1.375(4) .
C25 H25 0.9300 .
C26 C27 1.406(4) .
C26 C29 1.506(4) .
C27 C28 1.334(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.343(4) .
C29 C34 1.371(4) .
C30 C31 1.420(4) .
C30 H30 0.9300 .
C31 C32 1.407(4) .
C31 H31 0.9300 .
C32 C33 1.360(4) .
C32 N4 1.423(3) .
C33 C34 1.398(4) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.390(4) .
C35 C40 1.390(4) .
C35 N4 1.431(3) .
C36 C37 1.390(4) .
C36 H36 0.9300 .
C37 C38 1.390(4) .
C37 H37 0.9300 .
C38 C39 1.390(4) .
C38 C41 1.493(4) .
C39 C40 1.390(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.384(4) .
C41 C45 1.402(4) .
C42 C43 1.359(4) .
C42 H42 0.9300 .
C43 N5 1.347(3) .
C43 H43 0.9300 .
C44 N5 1.328(3) .
C44 C45 1.357(4) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C51 1.365(4) .
C46 C47 1.366(4) .
C46 N4 1.430(3) .
C47 C48 1.385(4) .
C47 H47 0.9300 .
C48 C49 1.400(4) .
C48 H48 0.9300 .
C49 C50 1.364(4) .
C49 C52 1.469(4) 5_765
C50 C51 1.380(4) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C53 1.374(4) .
C52 C56 1.404(4) .
C52 C49 1.469(4) 5_765
C53 C54 1.365(4) .
C53 H53 0.9300 .
C54 N6 1.299(3) .
C54 H54 0.9300 .
C55 N6 1.314(3) .
C55 C56 1.364(4) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 O2 1.235(3) .
C57 O1 1.241(3) .
C57 C58 1.482(4) .
C58 C59 1.390(4) .
C58 C63 1.390(4) .
C59 C60 1.390(4) .
C59 H59 0.9300 .
C60 C61 1.390(4) .
C60 H60 0.9300 .
C61 C62 1.390(4) .
C61 O3 1.402(3) .
C62 C63 1.390(4) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 C69 1.361(4) .
C64 C65 1.379(4) .
C64 O3 1.382(3) 8_455
C65 C66 1.362(4) .
C65 H65 0.9300 .
C66 C67 1.400(4) .
C66 H66 0.9300 .
C67 C68 1.387(4) .
C67 C70 1.509(4) .
C68 C69 1.376(4) .
C68 H68 0.9300 .
C69 H69 0.9300 .
C70 O4 1.250(3) .
C70 O5 1.253(3) .
C71 O7 1.241(3) .
C71 O6 1.243(3) .
C71 C72 1.500(4) .
C72 C73 1.362(4) .
C72 C77 1.405(4) .
C73 C74 1.388(4) .
C73 H73 0.9300 .
C74 C75 1.390(4) .
C74 H74 0.9300 .
C75 C76 1.387(4) .
C75 O8 1.396(3) .
C76 C77 1.347(4) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 C79 1.390(4) .
C78 C83 1.390(4) .
C78 O8 1.392(3) .
C79 C80 1.390(4) .
C79 H79 0.9300 .
C80 C81 1.390(4) .
C80 H80 0.9300 .
C81 C82 1.390(4) .
C81 C84 1.482(4) 8_556
C82 C83 1.390(4) .
C82 H82 0.9300 .
C83 H83 0.9300 .
C84 O9 1.222(3) .
C84 O10 1.259(3) .
C84 C81 1.482(4) 8_455
N1 Zn1 2.324(2) .
N2 Zn2 2.308(2) 4_655
N5 Zn1 2.289(2) 8
N6 Zn2 2.320(2) .
O1 Zn1 2.448(2) .
O2 Zn1 2.368(2) .
O3 C64 1.382(3) 8_556
O4 Zn1 2.420(2) .
O5 Zn2 2.4164(19) .
O5 Zn1 2.452(2) .
O6 Zn1 2.417(2) .
O6 Zn2 2.453(2) .
O7 Zn2 2.407(2) .
O9 Zn2 2.375(2) .
O10 Zn2 2.404(2) .
Zn1 N5 2.289(2) 8_456
Zn2 N2 2.308(2) 4_645
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 3.4(5) . . . .
C1 C2 C3 C4 -2.0(5) . . . .
C1 C2 C3 C6 -179.1(3) . . . .
C2 C3 C4 C5 1.7(4) . . . .
C6 C3 C4 C5 178.7(3) . . . .
C3 C4 C5 N1 -2.8(5) . . . .
C2 C3 C6 C11 149.3(3) . . . .
C4 C3 C6 C11 -27.6(5) . . . .
C2 C3 C6 C7 -28.3(5) . . . .
C4 C3 C6 C7 154.8(3) . . . .
C11 C6 C7 C8 -0.5(5) . . . .
C3 C6 C7 C8 177.1(3) . . . .
C6 C7 C8 C9 -0.9(5) . . . .
C7 C8 C9 N3 -177.8(3) . . . .
C7 C8 C9 C10 0.0(5) . . . .
C8 C9 C10 C11 2.2(5) . . . .
N3 C9 C10 C11 -180.0(3) . . . .
C7 C6 C11 C10 2.7(5) . . . .
C3 C6 C11 C10 -174.9(3) . . . .
C9 C10 C11 C6 -3.7(5) . . . .
C17 C12 C13 C14 0.0(5) . . . .
N3 C12 C13 C14 177.1(3) . . . .
C12 C13 C14 C15 0.0(5) . . . .
C13 C14 C15 C16 0.0(5) . . . .
C13 C14 C15 C18 -177.2(3) . . . .
C14 C15 C16 C17 0.0(5) . . . .
C18 C15 C16 C17 177.1(3) . . . .
C15 C16 C17 C12 0.0(5) . . . .
C13 C12 C17 C16 0.0(5) . . . .
N3 C12 C17 C16 -177.2(3) . . . .
C14 C15 C18 C19 -28.4(5) . . . .
C16 C15 C18 C19 154.4(3) . . . .
C14 C15 C18 C22 149.1(3) . . . .
C16 C15 C18 C22 -28.1(5) . . . .
C22 C18 C19 C20 -1.2(4) . . . .
C15 C18 C19 C20 176.5(3) . . . .
C18 C19 C20 N2 1.5(5) . . . .
N2 C21 C22 C18 0.1(5) . . . .
C19 C18 C22 C21 0.5(4) . . . .
C15 C18 C22 C21 -177.2(3) . . . .
C28 C23 C24 C25 -0.8(5) . . . .
N3 C23 C24 C25 -178.4(3) . . . .
C23 C24 C25 C26 -2.6(5) . . . .
C24 C25 C26 C27 5.9(5) . . . .
C24 C25 C26 C29 -175.1(3) . . . .
C25 C26 C27 C28 -6.0(5) . . . .
C29 C26 C27 C28 175.1(3) . . . .
C26 C27 C28 C23 2.8(5) . . . .
C24 C23 C28 C27 0.7(5) . . . .
N3 C23 C28 C27 178.3(3) . . . .
C25 C26 C29 C30 16.1(5) . . . .
C27 C26 C29 C30 -165.0(3) . . . .
C25 C26 C29 C34 -164.9(3) . . . .
C27 C26 C29 C34 14.0(5) . . . .
C34 C29 C30 C31 0.4(5) . . . .
C26 C29 C30 C31 179.4(3) . . . .
C29 C30 C31 C32 -2.3(5) . . . .
C30 C31 C32 C33 1.9(5) . . . .
C30 C31 C32 N4 -177.9(2) . . . .
C31 C32 C33 C34 0.3(5) . . . .
N4 C32 C33 C34 -180.0(3) . . . .
C30 C29 C34 C33 1.9(5) . . . .
C26 C29 C34 C33 -177.1(3) . . . .
C32 C33 C34 C29 -2.2(5) . . . .
C40 C35 C36 C37 0.0(5) . . . .
N4 C35 C36 C37 178.9(3) . . . .
C35 C36 C37 C38 0.0(5) . . . .
C36 C37 C38 C39 0.0(5) . . . .
C36 C37 C38 C41 178.3(3) . . . .
C37 C38 C39 C40 0.0(5) . . . .
C41 C38 C39 C40 -178.3(3) . . . .
C38 C39 C40 C35 0.0(5) . . . .
C36 C35 C40 C39 0.0(5) . . . .
N4 C35 C40 C39 -178.8(3) . . . .
C37 C38 C41 C42 39.4(5) . . . .
C39 C38 C41 C42 -142.3(3) . . . .
C37 C38 C41 C45 -139.6(3) . . . .
C39 C38 C41 C45 38.7(5) . . . .
C45 C41 C42 C43 -2.7(5) . . . .
C38 C41 C42 C43 178.3(3) . . . .
C41 C42 C43 N5 1.1(5) . . . .
N5 C44 C45 C41 -2.4(5) . . . .
C42 C41 C45 C44 3.4(5) . . . .
C38 C41 C45 C44 -177.6(3) . . . .
C51 C46 C47 C48 -0.3(5) . . . .
N4 C46 C47 C48 -176.9(3) . . . .
C46 C47 C48 C49 1.0(5) . . . .
C47 C48 C49 C50 -1.1(5) . . . .
C47 C48 C49 C52 172.9(3) . . . 5_765
C48 C49 C50 C51 0.7(5) . . . .
C52 C49 C50 C51 -173.3(3) 5_765 . . .
C47 C46 C51 C50 -0.1(5) . . . .
N4 C46 C51 C50 176.5(3) . . . .
C49 C50 C51 C46 -0.1(5) . . . .
C56 C52 C53 C54 7.8(5) . . . .
C49 C52 C53 C54 176.0(3) 5_765 . . .
C52 C53 C54 N6 2.7(5) . . . .
N6 C55 C56 C52 12.2(5) . . . .
C53 C52 C56 C55 -14.6(5) . . . .
C49 C52 C56 C55 177.0(3) 5_765 . . .
O2 C57 C58 C59 162.0(3) . . . .
O1 C57 C58 C59 -21.0(4) . . . .
O2 C57 C58 C63 -15.7(4) . . . .
O1 C57 C58 C63 161.3(3) . . . .
C63 C58 C59 C60 0.0(5) . . . .
C57 C58 C59 C60 -177.6(3) . . . .
C58 C59 C60 C61 0.0(5) . . . .
C59 C60 C61 C62 0.0(5) . . . .
C59 C60 C61 O3 180.0(3) . . . .
C60 C61 C62 C63 0.0(5) . . . .
O3 C61 C62 C63 -180.0(3) . . . .
C61 C62 C63 C58 0.0(5) . . . .
C59 C58 C63 C62 0.0(5) . . . .
C57 C58 C63 C62 177.7(3) . . . .
C69 C64 C65 C66 -0.8(5) . . . .
O3 C64 C65 C66 178.0(3) 8_455 . . .
C64 C65 C66 C67 -0.4(5) . . . .
C65 C66 C67 C68 0.9(4) . . . .
C65 C66 C67 C70 -176.5(3) . . . .
C66 C67 C68 C69 -0.2(4) . . . .
C70 C67 C68 C69 177.2(3) . . . .
C65 C64 C69 C68 1.5(5) . . . .
O3 C64 C69 C68 -177.2(3) 8_455 . . .
C67 C68 C69 C64 -0.9(5) . . . .
C68 C67 C70 O4 -172.5(2) . . . .
C66 C67 C70 O4 4.9(4) . . . .
C68 C67 C70 O5 3.5(4) . . . .
C66 C67 C70 O5 -179.1(2) . . . .
O7 C71 C72 C73 171.2(3) . . . .
O6 C71 C72 C73 -5.1(4) . . . .
O7 C71 C72 C77 -6.0(4) . . . .
O6 C71 C72 C77 177.7(3) . . . .
C77 C72 C73 C74 -0.2(5) . . . .
C71 C72 C73 C74 -177.5(3) . . . .
C72 C73 C74 C75 4.5(5) . . . .
C73 C74 C75 C76 -5.3(5) . . . .
C73 C74 C75 O8 177.7(3) . . . .
C74 C75 C76 C77 1.7(5) . . . .
O8 C75 C76 C77 178.9(3) . . . .
C75 C76 C77 C72 2.9(5) . . . .
C73 C72 C77 C76 -3.7(5) . . . .
C71 C72 C77 C76 173.6(3) . . . .
C83 C78 C79 C80 0.0(5) . . . .
O8 C78 C79 C80 -179.7(3) . . . .
C78 C79 C80 C81 0.0(5) . . . .
C79 C80 C81 C82 0.0(5) . . . .
C79 C80 C81 C84 179.1(3) . . . 8_556
C80 C81 C82 C83 0.0(5) . . . .
C84 C81 C82 C83 -179.1(3) 8_556 . . .
C81 C82 C83 C78 0.0(5) . . . .
C79 C78 C83 C82 0.0(5) . . . .
O8 C78 C83 C82 179.7(3) . . . .
C4 C5 N1 C1 3.9(4) . . . .
C4 C5 N1 Zn1 -169.7(2) . . . .
C2 C1 N1 C5 -4.2(4) . . . .
C2 C1 N1 Zn1 169.4(2) . . . .
C19 C20 N2 C21 -1.0(4) . . . .
C19 C20 N2 Zn2 -171.9(2) . . . 4_655
C22 C21 N2 C20 0.2(4) . . . .
C22 C21 N2 Zn2 170.9(2) . . . 4_655
C13 C12 N3 C9 29.3(4) . . . .
C17 C12 N3 C9 -153.6(3) . . . .
C13 C12 N3 C23 -150.7(3) . . . .
C17 C12 N3 C23 26.4(4) . . . .
C8 C9 N3 C12 30.6(4) . . . .
C10 C9 N3 C12 -147.1(3) . . . .
C8 C9 N3 C23 -149.4(3) . . . .
C10 C9 N3 C23 32.9(4) . . . .
C24 C23 N3 C12 -132.4(3) . . . .
C28 C23 N3 C12 50.2(4) . . . .
C24 C23 N3 C9 47.7(4) . . . .
C28 C23 N3 C9 -129.8(3) . . . .
C33 C32 N4 C46 -68.1(4) . . . .
C31 C32 N4 C46 111.7(3) . . . .
C33 C32 N4 C35 131.6(3) . . . .
C31 C32 N4 C35 -48.6(3) . . . .
C51 C46 N4 C32 166.1(3) . . . .
C47 C46 N4 C32 -17.5(4) . . . .
C51 C46 N4 C35 -34.5(4) . . . .
C47 C46 N4 C35 142.0(3) . . . .
C36 C35 N4 C32 -46.3(3) . . . .
C40 C35 N4 C32 132.6(3) . . . .
C36 C35 N4 C46 154.0(3) . . . .
C40 C35 N4 C46 -27.2(4) . . . .
C45 C44 N5 C43 0.6(4) . . . .
C45 C44 N5 Zn1 -178.2(2) . . . 8
C42 C43 N5 C44 0.1(4) . . . .
C42 C43 N5 Zn1 178.8(2) . . . 8
C53 C54 N6 C55 -6.3(4) . . . .
C53 C54 N6 Zn2 177.8(2) . . . .
C56 C55 N6 C54 -1.3(4) . . . .
C56 C55 N6 Zn2 175.0(3) . . . .
O2 C57 O1 Zn1 6.7(2) . . . .
C58 C57 O1 Zn1 -170.3(2) . . . .
O1 C57 O2 Zn1 -6.9(2) . . . .
C58 C57 O2 Zn1 170.0(2) . . . .
C62 C61 O3 C64 83.9(3) . . . 8_556
C60 C61 O3 C64 -96.0(3) . . . 8_556
O5 C70 O4 Zn1 -6.5(2) . . . .
C67 C70 O4 Zn1 169.3(2) . . . .
O4 C70 O5 Zn2 -177.9(4) . . . .
C67 C70 O5 Zn2 6.2(6) . . . .
O4 C70 O5 Zn1 6.4(2) . . . .
C67 C70 O5 Zn1 -169.5(2) . . . .
O7 C71 O6 Zn1 180(75) . . . .
C72 C71 O6 Zn1 -4.0(8) . . . .
O7 C71 O6 Zn2 -6.3(3) . . . .
C72 C71 O6 Zn2 170.1(2) . . . .
O6 C71 O7 Zn2 6.4(3) . . . .
C72 C71 O7 Zn2 -169.9(2) . . . .
C79 C78 O8 C75 80.9(4) . . . .
C83 C78 O8 C75 -98.8(3) . . . .
C76 C75 O8 C78 173.0(3) . . . .
C74 C75 O8 C78 -9.8(4) . . . .
O10 C84 O9 Zn2 7.2(3) . . . .
C81 C84 O9 Zn2 -174.8(3) 8_455 . . .
O9 C84 O10 Zn2 -7.1(3) . . . .
C81 C84 O10 Zn2 174.9(2) 8_455 . . .
C5 N1 Zn1 N5 168.4(13) . . . 8_456
C1 N1 Zn1 N5 -4.9(15) . . . 8_456
C5 N1 Zn1 O2 103.85(17) . . . .
C1 N1 Zn1 O2 -69.44(16) . . . .
C5 N1 Zn1 O6 -165.00(17) . . . .
C1 N1 Zn1 O6 21.72(16) . . . .
C5 N1 Zn1 O4 -36.13(17) . . . .
C1 N1 Zn1 O4 150.59(16) . . . .
C5 N1 Zn1 O1 50.48(17) . . . .
C1 N1 Zn1 O1 -122.81(17) . . . .
C5 N1 Zn1 O5 -89.21(17) . . . .
C1 N1 Zn1 O5 97.50(17) . . . .
C57 O2 Zn1 N5 93.35(13) . . . 8_456
C57 O2 Zn1 N1 -90.00(13) . . . .
C57 O2 Zn1 O6 -178.05(13) . . . .
C57 O2 Zn1 O4 -9.11(16) . . . .
C57 O2 Zn1 O1 3.69(13) . . . .
C57 O2 Zn1 O5 -141.25(19) . . . .
C71 O6 Zn1 N5 81.7(7) . . . 8_456
Zn2 O6 Zn1 N5 -92.14(8) . . . 8_456
C71 O6 Zn1 N1 -96.6(7) . . . .
Zn2 O6 Zn1 N1 89.51(8) . . . .
C71 O6 Zn1 O2 -15.2(7) . . . .
Zn2 O6 Zn1 O2 170.92(7) . . . .
C71 O6 Zn1 O4 174.0(6) . . . .
Zn2 O6 Zn1 O4 0.16(11) . . . .
C71 O6 Zn1 O1 -12.8(7) . . . .
Zn2 O6 Zn1 O1 173.32(8) . . . .
C71 O6 Zn1 O5 175.1(7) . . . .
Zn2 O6 Zn1 O5 1.23(6) . . . .
C70 O4 Zn1 N5 95.14(13) . . . 8_456
C70 O4 Zn1 N1 -83.33(13) . . . .
C70 O4 Zn1 O2 -160.87(13) . . . .
C70 O4 Zn1 O6 4.87(13) . . . .
C70 O4 Zn1 O1 -171.14(13) . . . .
C70 O4 Zn1 O5 3.56(13) . . . .
C57 O1 Zn1 N5 -99.46(13) . . . 8_456
C57 O1 Zn1 N1 77.28(13) . . . .
C57 O1 Zn1 O2 -3.66(13) . . . .
C57 O1 Zn1 O6 -6.64(18) . . . .
C57 O1 Zn1 O4 168.03(13) . . . .
C57 O1 Zn1 O5 161.51(13) . . . .
C70 O5 Zn1 N5 -94.78(13) . . . 8_456
Zn2 O5 Zn1 N5 86.46(8) . . . 8_456
C70 O5 Zn1 N1 88.82(13) . . . .
Zn2 O5 Zn1 N1 -89.93(8) . . . .
C70 O5 Zn1 O2 139.3(2) . . . .
Zn2 O5 Zn1 O2 -39.4(3) . . . .
C70 O5 Zn1 O6 177.50(13) . . . .
Zn2 O5 Zn1 O6 -1.25(6) . . . .
C70 O5 Zn1 O4 -3.55(13) . . . .
Zn2 O5 Zn1 O4 177.70(10) . . . .
C70 O5 Zn1 O1 4.60(15) . . . .
Zn2 O5 Zn1 O1 -174.15(7) . . . .
C54 N6 Zn2 N2 -18.2(10) . . . 4_645
C55 N6 Zn2 N2 166.0(8) . . . 4_645
C54 N6 Zn2 O9 -73.83(19) . . . .
C55 N6 Zn2 O9 110.36(16) . . . .
C54 N6 Zn2 O10 -127.44(18) . . . .
C55 N6 Zn2 O10 56.75(16) . . . .
C54 N6 Zn2 O7 144.97(18) . . . .
C55 N6 Zn2 O7 -30.84(16) . . . .
C54 N6 Zn2 O5 16.75(18) . . . .
C55 N6 Zn2 O5 -159.05(16) . . . .
C54 N6 Zn2 O6 92.21(19) . . . .
C55 N6 Zn2 O6 -83.59(16) . . . .
C84 O9 Zn2 N2 89.67(19) . . . 4_645
C84 O9 Zn2 N6 -94.81(18) . . . .
C84 O9 Zn2 O10 -4.06(17) . . . .
C84 O9 Zn2 O7 6.8(2) . . . .
C84 O9 Zn2 O5 178.13(18) . . . .
C84 O9 Zn2 O6 142.0(2) . . . .
C84 O10 Zn2 N2 -77.16(18) . . . 4_645
C84 O10 Zn2 N6 97.77(18) . . . .
C84 O10 Zn2 O9 3.93(17) . . . .
C84 O10 Zn2 O7 -169.17(18) . . . .
C84 O10 Zn2 O5 7.7(2) . . . .
C84 O10 Zn2 O6 -161.72(16) . . . .
C71 O7 Zn2 N2 82.49(17) . . . 4_645
C71 O7 Zn2 N6 -95.96(17) . . . .
C71 O7 Zn2 O9 161.73(16) . . . .
C71 O7 Zn2 O10 170.42(17) . . . .
C71 O7 Zn2 O5 -7.24(19) . . . .
C71 O7 Zn2 O6 -3.52(16) . . . .
C70 O5 Zn2 N2 97.4(5) . . . 4_645
Zn1 O5 Zn2 N2 -87.05(8) . . . 4_645
C70 O5 Zn2 N6 -79.5(5) . . . .
Zn1 O5 Zn2 N6 96.02(8) . . . .
C70 O5 Zn2 O9 15.8(5) . . . .
Zn1 O5 Zn2 O9 -168.69(7) . . . .
C70 O5 Zn2 O10 12.8(5) . . . .
Zn1 O5 Zn2 O10 -171.71(8) . . . .
C70 O5 Zn2 O7 -171.2(5) . . . .
Zn1 O5 Zn2 O7 4.29(11) . . . .
C70 O5 Zn2 O6 -174.3(5) . . . .
Zn1 O5 Zn2 O6 1.23(6) . . . .
C71 O6 Zn2 N2 -90.45(17) . . . 4_645
Zn1 O6 Zn2 N2 87.81(8) . . . 4_645
C71 O6 Zn2 N6 94.59(17) . . . .
Zn1 O6 Zn2 N6 -87.15(8) . . . .
C71 O6 Zn2 O9 -142.1(2) . . . .
Zn1 O6 Zn2 O9 36.2(3) . . . .
C71 O6 Zn2 O10 -5.9(2) . . . .
Zn1 O6 Zn2 O10 172.38(7) . . . .
C71 O6 Zn2 O7 3.50(16) . . . .
Zn1 O6 Zn2 O7 -178.24(10) . . . .
C71 O6 Zn2 O5 -179.51(18) . . . .
Zn1 O6 Zn2 O5 -1.25(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 0.000 0.000 -0.008 4781 220 ' '
2 0.500 0.500 -0.006 4780 220 ' '
