#------------------------------------------------------------------------------
#$Date: 2019-08-30 10:38:30 +0300 (Fri, 30 Aug 2019) $
#$Revision: 217881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233591.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_7233591
loop_
_publ_author_name
'Paul Savel'
'Huriye Akdas-Kilig'
'Jean-Pierre Malval'
'Arnaud Spangenberg'
'Thierry Roisnel'
'Jean-Luc Fillaut'
_publ_section_title
;
 Metal-induced dimensionality tuning in a series of bipyrimidine-based
 ligands: a tool to enhance two-photon absorption
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              295
_journal_page_last               305
_journal_paper_doi               10.1039/C3TC31370K
_journal_volume                  2
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H68 Cl2 N4 Zn'
_chemical_formula_sum            'C60 H68 Cl2 N4 Zn'
_chemical_formula_weight         981.45
_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_Int_Tables_number      15
_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
_cell_angle_alpha                90
_cell_angle_beta                 101.558(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.239(3)
_cell_length_b                   26.022(3)
_cell_length_c                   15.3824(15)
_cell_measurement_reflns_used    5083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.54
_cell_measurement_theta_min      2.4
_cell_measurement_wavelength     0.71073
_cell_volume                     10682(2)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999),
CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52855
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         12142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.2031
_refine_ls_R_factor_gt           0.1049
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1966P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3045
_refine_ls_wR_factor_ref         0.354
_reflns_number_gt                4847
_reflns_number_total             12142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-295.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7233591
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
Zn1 Zn 0.36785(3) 0.16639(3) 0.62880(5) 0.0584(3) Uani 1 1 d . . .
Cl1 Cl 0.33610(7) 0.13127(7) 0.49735(12) 0.0770(6) Uani 1 1 d . . .
Cl2 Cl 0.35637(6) 0.12584(6) 0.75022(11) 0.0641(5) Uani 1 1 d . . .
C1 C 0.4384(3) 0.1951(3) 0.6374(4) 0.0657(9) Uani 1 1 d . . .
C2 C 0.4432(3) 0.2465(3) 0.6378(4) 0.0657(9) Uani 1 1 d . D .
C3 C 0.4829(3) 0.2744(3) 0.6377(4) 0.0657(9) Uani 1 1 d . . .
H3 H 0.4815 0.3108 0.6356 0.079 Uiso 1 1 calc R A 1
C4 C 0.4822(3) 0.1682(3) 0.6402(4) 0.0657(9) Uani 1 1 d . D .
C5 C 0.5268(3) 0.1960(3) 0.6437(4) 0.0657(9) Uani 1 1 d . . .
H5 H 0.5579 0.1787 0.6481 0.079 Uiso 1 1 calc R B 1
C6 C 0.4769(3) 0.1120(3) 0.6364(4) 0.075(2) Uani 1 1 d . . .
H6 H 0.4455 0.0974 0.6404 0.09 Uiso 1 1 calc R D .
C7 C 0.5144(3) 0.0802(4) 0.6276(4) 0.076(2) Uani 1 1 d . D .
H7 H 0.5455 0.0958 0.6238 0.091 Uiso 1 1 calc R . .
C8 C 0.5123(3) 0.0246(4) 0.6233(4) 0.087(3) Uani 1 1 d . . .
C9 C 0.4697(3) -0.0043(4) 0.6350(5) 0.084(2) Uani 1 1 d . D .
H9 H 0.4416 0.0137 0.6474 0.1 Uiso 1 1 calc R . .
C10 C 0.4673(3) -0.0575(4) 0.6291(5) 0.089(3) Uani 1 1 d . . .
H10 H 0.438 -0.0751 0.6376 0.107 Uiso 1 1 calc R D .
C11 C 0.5094(4) -0.0860(4) 0.6101(5) 0.093(3) Uani 1 1 d . C .
C12 C 0.5515(4) -0.0601(4) 0.5983(5) 0.096(3) Uani 1 1 d . . .
H12 H 0.5795 -0.0785 0.5863 0.115 Uiso 1 1 calc R D .
C13 C 0.5526(3) -0.0059(5) 0.6040(4) 0.101(3) Uani 1 1 d . D .
H13 H 0.5818 0.0114 0.5946 0.122 Uiso 1 1 calc R . .
N14 N 0.5077(3) -0.1387(4) 0.6027(5) 0.111(3) Uani 1 1 d . . .
C15 C 0.4702(4) -0.1672(4) 0.6325(6) 0.107(3) Uani 1 1 d . C .
H15A H 0.4605 -0.1489 0.683 0.128 Uiso 1 1 calc R . .
H15B H 0.4838 -0.2011 0.654 0.128 Uiso 1 1 calc R . .
C16 C 0.4228(4) -0.1750(3) 0.5579(7) 0.119(4) Uani 1 1 d . . .
H16A H 0.3974 -0.1939 0.5817 0.178 Uiso 1 1 calc R C .
H16B H 0.432 -0.1946 0.509 0.178 Uiso 1 1 calc R . .
H16C H 0.4094 -0.1414 0.5359 0.178 Uiso 1 1 calc R . .
C17A C 0.5562(15) -0.1586(14) 0.594(3) 0.094(6) Uani 0.5 1 d P C 1
H17A H 0.5686 -0.1368 0.5504 0.113 Uiso 0.5 1 calc PR C 1
H17B H 0.5508 -0.1934 0.5681 0.113 Uiso 0.5 1 calc PR C 1
C18A C 0.5991(11) -0.1625(10) 0.6785(18) 0.094(6) Uani 0.5 1 d P C 1
H18A H 0.6294 -0.1762 0.6616 0.141 Uiso 0.5 1 calc PR C 1
H18B H 0.5887 -0.1856 0.7218 0.141 Uiso 0.5 1 calc PR C 1
H18C H 0.6062 -0.1284 0.7048 0.141 Uiso 0.5 1 calc PR C 1
C17B C 0.5437(16) -0.1755(13) 0.585(3) 0.094(6) Uani 0.5 1 d P C 2
H17C H 0.562 -0.1619 0.5407 0.113 Uiso 0.5 1 calc PR C 2
H17D H 0.5269 -0.2079 0.5624 0.113 Uiso 0.5 1 calc PR C 2
C18B C 0.5807(10) -0.1851(10) 0.6756(16) 0.094(6) Uani 0.5 1 d P C 2
H18D H 0.6059 -0.2105 0.6672 0.141 Uiso 0.5 1 calc PR C 2
H18E H 0.5621 -0.198 0.7193 0.141 Uiso 0.5 1 calc PR C 2
H18F H 0.5974 -0.1528 0.697 0.141 Uiso 0.5 1 calc PR C 2
C21A C 0.5244(3) 0.2491(3) 0.6406(4) 0.0793(11) Uani 0.5 1 d P D 1
C22A C 0.5625(6) 0.2945(8) 0.6369(10) 0.0793(11) Uani 0.5 1 d P D 1
H22A H 0.5513 0.3291 0.63 0.095 Uiso 0.5 1 calc PR D 1
C23A C 0.6117(6) 0.2827(8) 0.6437(9) 0.0793(11) Uani 0.5 1 d P D 1
H23A H 0.6218 0.2479 0.6538 0.095 Uiso 0.5 1 calc PR D 1
C24A C 0.6482(8) 0.3196(7) 0.6365(11) 0.0793(11) Uani 0.5 1 d P D 1
C25A C 0.6380(7) 0.3707(7) 0.6071(11) 0.0793(11) Uani 0.5 1 d P D 1
H25A H 0.6038 0.3808 0.5916 0.095 Uiso 0.5 1 calc PR D 1
C26A C 0.6756(8) 0.4092(8) 0.5987(10) 0.0793(11) Uani 0.5 1 d P D 1
H26A H 0.6662 0.4423 0.5746 0.095 Uiso 0.5 1 calc PR D 1
C27A C 0.7244(12) 0.3962(13) 0.6264(12) 0.0793(11) Uani 0.5 1 d P D 1
C28A C 0.7297(3) 0.3443(3) 0.6637(4) 0.0793(11) Uani 0.5 1 d P D 1
H28A H 0.7633 0.3345 0.6872 0.095 Uiso 0.5 1 calc PR D 1
C29A C 0.6981(6) 0.3107(8) 0.6701(10) 0.0793(11) Uani 0.5 1 d P D 1
H29A H 0.7086 0.2789 0.6982 0.095 Uiso 0.5 1 calc PR D 1
C21B C 0.5244(3) 0.2491(3) 0.6406(4) 0.0793(11) Uani 0.5 1 d P D 2
C22B C 0.5793(7) 0.2659(7) 0.6449(9) 0.0793(11) Uani 0.5 1 d P D 2
H22B H 0.6064 0.2422 0.6537 0.095 Uiso 0.5 1 calc PR D 2
C23B C 0.5851(8) 0.3131(8) 0.6359(9) 0.0793(11) Uani 0.5 1 d P D 2
H23B H 0.5553 0.3332 0.6259 0.095 Uiso 0.5 1 calc PR D 2
C24B C 0.6324(7) 0.3419(8) 0.6387(11) 0.0793(11) Uani 0.5 1 d P D 2
C25B C 0.6306(7) 0.3931(7) 0.6178(10) 0.0793(11) Uani 0.5 1 d P D 2
H25B H 0.5989 0.4091 0.5992 0.095 Uiso 0.5 1 calc PR D 2
C26B C 0.6715(8) 0.4207(9) 0.6227(10) 0.0793(11) Uani 0.5 1 d P D 2
H26B H 0.669 0.4569 0.6137 0.095 Uiso 0.5 1 calc PR D 2
C27B C 0.7227(12) 0.3951(14) 0.6427(12) 0.0793(11) Uani 0.5 1 d P D 2
C28B C 0.7297(3) 0.3443(3) 0.6637(4) 0.0793(11) Uani 0.5 1 d P D 2
H28B H 0.7611 0.3275 0.6805 0.095 Uiso 0.5 1 calc PR D 2
C29B C 0.6779(7) 0.3188(8) 0.6555(11) 0.0793(11) Uani 0.5 1 d P D 2
H29B H 0.6778 0.2826 0.6632 0.095 Uiso 0.5 1 calc PR D 2
N30 N 0.7637(2) 0.4276(4) 0.6277(6) 0.118(3) Uani 1 1 d . . .
C31A C 0.8158(3) 0.4137(4) 0.6620(9) 0.133(4) Uani 0.5 1 d P D 1
H31A H 0.8313 0.4019 0.6125 0.16 Uiso 0.5 1 calc PR D 1
H31B H 0.8173 0.3851 0.7048 0.16 Uiso 0.5 1 calc PR D 1
C32A C 0.8453(7) 0.4601(13) 0.7082(19) 0.192(12) Uani 0.5 1 d P D 1
H32A H 0.8799 0.4497 0.7327 0.288 Uiso 0.5 1 calc PR D 1
H32B H 0.8294 0.4723 0.7562 0.288 Uiso 0.5 1 calc PR D 1
H32C H 0.8452 0.4878 0.665 0.288 Uiso 0.5 1 calc PR D 1
C31B C 0.8158(3) 0.4137(4) 0.6620(9) 0.133(4) Uani 0.5 1 d P D 2
H31C H 0.8223 0.3778 0.646 0.16 Uiso 0.5 1 calc PR D 2
H31D H 0.8387 0.4368 0.6378 0.16 Uiso 0.5 1 calc PR D 2
C32B C 0.8228(7) 0.4194(14) 0.758(2) 0.192(12) Uani 0.5 1 d P D 2
H32D H 0.8573 0.4101 0.7856 0.288 Uiso 0.5 1 calc PR D 2
H32E H 0.7994 0.3968 0.7804 0.288 Uiso 0.5 1 calc PR D 2
H32F H 0.8164 0.4551 0.7724 0.288 Uiso 0.5 1 calc PR D 2
C33A C 0.7554(5) 0.4742(5) 0.5842(15) 0.214(8) Uani 0.5 1 d P D 1
H33A H 0.7304 0.4645 0.5306 0.257 Uiso 0.5 1 calc PR D 1
H33B H 0.787 0.4788 0.5628 0.257 Uiso 0.5 1 calc PR D 1
C34A C 0.7411(11) 0.5280(8) 0.598(3) 0.214(8) Uani 0.5 1 d P D 1
H34A H 0.7412 0.5478 0.5433 0.321 Uiso 0.5 1 calc PR D 1
H34B H 0.7652 0.5431 0.6468 0.321 Uiso 0.5 1 calc PR D 1
H34C H 0.7075 0.5289 0.6113 0.321 Uiso 0.5 1 calc PR D 1
C33B C 0.7554(5) 0.4742(5) 0.5842(15) 0.214(8) Uani 0.5 1 d P D 2
H33C H 0.786 0.4858 0.5646 0.257 Uiso 0.5 1 calc PR D 2
H33D H 0.7279 0.4711 0.5315 0.257 Uiso 0.5 1 calc PR D 2
C34B C 0.7439(12) 0.5047(11) 0.638(3) 0.214(8) Uani 0.5 1 d P D 2
H34D H 0.7372 0.5384 0.6096 0.321 Uiso 0.5 1 calc PR D 2
H34E H 0.7716 0.5076 0.6892 0.321 Uiso 0.5 1 calc PR D 2
H34F H 0.7139 0.4924 0.6573 0.321 Uiso 0.5 1 calc PR D 2
C51 C 0.3530(3) 0.2442(3) 0.6310(4) 0.0690(7) Uani 1 1 d . D .
C52 C 0.3940(3) 0.2748(3) 0.6359(4) 0.0690(7) Uani 1 1 d . . .
C53 C 0.3934(3) 0.3250(3) 0.6361(4) 0.0690(7) Uani 1 1 d . D .
H53 H 0.4237 0.3439 0.6404 0.083 Uiso 1 1 calc R . .
C54 C 0.3085(3) 0.2672(3) 0.6229(4) 0.0690(7) Uani 1 1 d . . .
C55 C 0.3050(3) 0.3209(3) 0.6198(4) 0.0690(7) Uani 1 1 d . D .
H55 H 0.2737 0.338 0.6111 0.083 Uiso 1 1 calc R . .
C56 C 0.2647(3) 0.2308(3) 0.6211(4) 0.0690(7) Uani 1 1 d . D .
H56 H 0.2728 0.1958 0.6342 0.083 Uiso 1 1 calc R . .
C57 C 0.2210(3) 0.2414(3) 0.6050(4) 0.0690(7) Uani 1 1 d . . .
H57 H 0.2125 0.2763 0.5922 0.083 Uiso 1 1 calc R D .
C58 C 0.1786(3) 0.2042(4) 0.6033(5) 0.0909(11) Uani 1 1 d . D .
C59 C 0.1339(3) 0.2199(4) 0.5765(5) 0.0909(11) Uani 1 1 d . . .
H59 H 0.1281 0.2546 0.558 0.109 Uiso 1 1 calc R D .
C60 C 0.0945(4) 0.1878(4) 0.5740(5) 0.0909(11) Uani 1 1 d . D .
H60 H 0.0618 0.2018 0.5556 0.109 Uiso 1 1 calc R . .
C61 C 0.0983(3) 0.1342(4) 0.5970(5) 0.0909(11) Uani 1 1 d . . .
C62 C 0.1464(3) 0.1153(4) 0.6283(5) 0.0909(11) Uani 1 1 d . D .
H62 H 0.1521 0.0807 0.6476 0.109 Uiso 1 1 calc R . .
C63 C 0.1884(3) 0.1522(4) 0.6299(5) 0.0909(11) Uani 1 1 d . . .
H63 H 0.222 0.1409 0.6489 0.109 Uiso 1 1 calc R D .
N64 N 0.0564(2) 0.1044(3) 0.5908(4) 0.0837(19) Uani 1 1 d . D .
C65 C 0.0599(3) 0.0518(4) 0.6120(6) 0.107(3) Uani 1 1 d . . .
H65A H 0.0274 0.0399 0.6241 0.129 Uiso 1 1 calc R D .
H65B H 0.0856 0.0469 0.6668 0.129 Uiso 1 1 calc R . .
C66 C 0.0738(4) 0.0188(4) 0.5371(9) 0.135(4) Uani 1 1 d . D .
H66A H 0.076 -0.0173 0.5551 0.202 Uiso 1 1 calc R . .
H66B H 0.1062 0.0301 0.5255 0.202 Uiso 1 1 calc R . .
H66C H 0.048 0.0228 0.4831 0.202 Uiso 1 1 calc R . .
C67 C 0.0077(3) 0.1229(4) 0.5464(7) 0.116(4) Uani 1 1 d . . .
H67A H -0.013 0.0933 0.5206 0.139 Uiso 1 1 calc R D .
H67B H 0.012 0.1458 0.497 0.139 Uiso 1 1 calc R . .
C68 C -0.0194(4) 0.1517(5) 0.6075(9) 0.148(5) Uani 1 1 d . D .
H68A H -0.0521 0.163 0.5744 0.222 Uiso 1 1 calc R . .
H68B H 0.0004 0.1817 0.6318 0.222 Uiso 1 1 calc R . .
H68C H -0.0241 0.1291 0.6562 0.222 Uiso 1 1 calc R . .
C71 C 0.3514(3) 0.3486(3) 0.6303(4) 0.0690(7) Uani 1 1 d . . .
C72 C 0.3514(4) 0.4060(3) 0.6339(5) 0.094(3) Uani 1 1 d . D .
H72 H 0.3813 0.4227 0.6263 0.112 Uiso 1 1 calc R . .
C73 C 0.3155(5) 0.4350(3) 0.6459(6) 0.105(3) Uani 1 1 d . . .
H73 H 0.287 0.4173 0.6573 0.125 Uiso 1 1 calc R D .
C74 C 0.3112(4) 0.4923(3) 0.6450(6) 0.0932(11) Uani 1 1 d . D .
C75 C 0.2682(4) 0.5153(3) 0.6562(6) 0.0932(11) Uani 1 1 d . . .
H75 H 0.2409 0.495 0.6665 0.112 Uiso 1 1 calc R D .
C76 C 0.2639(4) 0.5678(3) 0.6528(6) 0.0932(11) Uani 1 1 d . D .
H76 H 0.2337 0.583 0.6621 0.112 Uiso 1 1 calc R . .
C77 C 0.3023(4) 0.6001(3) 0.6360(6) 0.0932(11) Uani 1 1 d . . .
C78 C 0.3488(4) 0.5760(3) 0.6319(5) 0.0932(11) Uani 1 1 d . D .
H78 H 0.3767 0.5966 0.6259 0.112 Uiso 1 1 calc R . .
C79 C 0.3540(4) 0.5226(3) 0.6367(5) 0.0932(11) Uani 1 1 d . . .
H79 H 0.3851 0.5067 0.6344 0.112 Uiso 1 1 calc R D .
N80 N 0.2978(3) 0.6524(2) 0.6282(4) 0.0810(18) Uani 1 1 d . D .
C81 C 0.2510(4) 0.6786(3) 0.6376(6) 0.097(3) Uani 1 1 d . . .
H81A H 0.2588 0.7146 0.6567 0.116 Uiso 1 1 calc R D .
H81B H 0.237 0.6613 0.6845 0.116 Uiso 1 1 calc R . .
C82 C 0.2116(4) 0.6789(4) 0.5521(6) 0.111(3) Uani 1 1 d . D .
H82A H 0.1814 0.6965 0.5622 0.167 Uiso 1 1 calc R . .
H82B H 0.2031 0.6435 0.5333 0.167 Uiso 1 1 calc R . .
H82C H 0.2248 0.6969 0.5057 0.167 Uiso 1 1 calc R . .
C83 C 0.3353(3) 0.6856(3) 0.6012(5) 0.079(2) Uani 1 1 d . . .
H83A H 0.3186 0.7154 0.5678 0.095 Uiso 1 1 calc R D .
H83B H 0.3533 0.6664 0.5618 0.095 Uiso 1 1 calc R . .
C84 C 0.3715(4) 0.7039(3) 0.6804(6) 0.109(3) Uani 1 1 d . D .
H84A H 0.3967 0.7258 0.6614 0.164 Uiso 1 1 calc R . .
H84B H 0.388 0.6743 0.7133 0.164 Uiso 1 1 calc R . .
H84C H 0.3537 0.7237 0.7186 0.164 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Zn1 C51 79.9(3) . .
C1 Zn1 Cl2 114.11(17) . .
C51 Zn1 Cl2 113.01(18) . .
C1 Zn1 Cl1 113.43(19) . .
C51 Zn1 Cl1 112.02(18) . .
Cl2 Zn1 Cl1 118.26(8) . .
C2 C1 C4 115.0(7) . .
C2 C1 Zn1 117.0(6) . .
C4 C1 Zn1 127.9(6) . .
C3 C2 C1 129.5(8) . .
C3 C2 C52 117.2(7) . .
C1 C2 C52 113.3(6) . .
C2 C3 C21A 115.7(8) . .
C2 C3 H3 122.1 . .
C21A C3 H3 122.1 . .
C1 C4 C5 118.5(7) . .
C1 C4 C6 115.4(6) . .
C5 C4 C6 126.1(7) . .
C21A C5 C4 118.6(8) . .
C21A C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C7 C6 C4 123.2(8) . .
C7 C6 H6 118.4 . .
C4 C6 H6 118.4 . .
C6 C7 C8 126.5(8) . .
C6 C7 H7 116.7 . .
C8 C7 H7 116.7 . .
C9 C8 C13 114.3(9) . .
C9 C8 C7 123.2(8) . .
C13 C8 C7 122.5(9) . .
C10 C9 C8 123.3(8) . .
C10 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
C9 C10 C11 119.7(9) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 N14 119.5(9) . .
C12 C11 C10 119.5(10) . .
N14 C11 C10 120.9(10) . .
C11 C12 C13 119.4(9) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C12 C13 C8 123.8(9) . .
C12 C13 H13 118.1 . .
C8 C13 H13 118.1 . .
C11 N14 C15 120.7(8) . .
C11 N14 C17B 131.9(15) . .
C15 N14 C17B 106.1(15) . .
C11 N14 C17A 110.3(15) . .
C15 N14 C17A 125.1(16) . .
N14 C15 C16 112.0(7) . .
N14 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
N14 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N14 C17A C18A 119(2) . .
N14 C17A H17A 107.5 . .
C18A C17A H17A 107.5 . .
N14 C17A H17B 107.5 . .
C18A C17A H17B 107.5 . .
H17A C17A H17B 107 . .
C17A C18A H18A 109.5 . .
C17A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C17A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
N14 C17B C18B 107(2) . .
N14 C17B H17C 110.4 . .
C18B C17B H17C 110.4 . .
N14 C17B H17D 110.4 . .
C18B C17B H17D 110.4 . .
H17C C17B H17D 108.6 . .
C17B C18B H18D 109.5 . .
C17B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C17B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C3 C21A C5 122.6(7) . .
C3 C21A C22A 101.2(10) . .
C5 C21A C22A 136.2(11) . .
C23A C22A C21A 118.1(19) . .
C23A C22A H22A 120.9 . .
C21A C22A H22A 120.9 . .
C22A C23A C24A 123(2) . .
C22A C23A H23A 118.6 . .
C24A C23A H23A 118.6 . .
C29A C24A C23A 121.2(17) . .
C29A C24A C25A 113.2(17) . .
C23A C24A C25A 124.9(19) . .
C24A C25A C26A 125.4(19) . .
C24A C25A H25A 117.3 . .
C26A C25A H25A 117.3 . .
C27A C26A C25A 118(2) . .
C27A C26A H26A 121.2 . .
C25A C26A H26A 121.2 . .
N30 C27A C26A 125(3) . .
N30 C27A C28A 123(3) . .
C26A C27A C28A 112(2) . .
C29A C28A C27A 131.7(17) . .
C29A C28A H28A 114.2 . .
C27A C28A H28A 114.2 . .
C28A C29A C24A 119.9(17) . .
C28A C29A H29A 120 . .
C24A C29A H29A 120 . .
C23B C22B H22B 122.7 . .
C22B C23B C24B 128(2) . .
C22B C23B H23B 115.8 . .
C24B C23B H23B 115.8 . .
C29B C24B C25B 117.6(18) . .
C29B C24B C23B 123(2) . .
C25B C24B C23B 119.7(17) . .
C26B C25B C24B 122(2) . .
C26B C25B H25B 119 . .
C24B C25B H25B 119 . .
C25B C26B C27B 120(2) . .
C25B C26B H26B 119.9 . .
C27B C26B H26B 119.9 . .
N30 C27B C26B 114(2) . .
C24B C29B H29B 116.1 . .
C27A N30 C33A 118.3(16) . .
C33A N30 C27B 122.1(16) . .
C27A N30 C31A 124.7(17) . .
C33A N30 C31A 116.6(9) . .
C27B N30 C31A 121.3(16) . .
N30 C31A C32A 110.5(12) . .
N30 C31A H31A 109.5 . .
C32A C31A H31A 109.5 . .
N30 C31A H31B 109.5 . .
C32A C31A H31B 109.5 . .
H31A C31A H31B 108.1 . .
C31A C32A H32A 109.5 . .
C31A C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C31A C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
H32D C32B H32E 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
N30 C33A C34A 142(3) . .
N30 C33A H33A 101.5 . .
C34A C33A H33A 101.5 . .
N30 C33A H33B 101.5 . .
C34A C33A H33B 101.5 . .
H33A C33A H33B 104.6 . .
C33A C34A H34A 109.5 . .
C33A C34A H34B 109.5 . .
H34A C34A H34B 109.5 . .
C33A C34A H34C 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
H34D C34B H34E 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
C54 C51 C52 117.4(7) . .
C54 C51 Zn1 128.0(6) . .
C52 C51 Zn1 114.5(6) . .
C53 C52 C51 125.2(8) . .
C53 C52 C2 119.6(7) . .
C51 C52 C2 115.2(7) . .
C71 C53 C52 119.2(8) . .
C71 C53 H53 120.4 . .
C52 C53 H53 120.4 . .
C51 C54 C55 120.3(7) . .
C51 C54 C56 114.7(7) . .
C55 C54 C56 125.0(8) . .
C54 C55 C71 116.5(8) . .
C54 C55 H55 121.8 . .
C71 C55 H55 121.8 . .
C57 C56 C54 127.2(8) . .
C57 C56 H56 116.4 . .
C54 C56 H56 116.4 . .
C56 C57 C58 125.8(8) . .
C56 C57 H57 117.1 . .
C58 C57 H57 117.1 . .
C59 C58 C63 120.8(9) . .
C59 C58 C57 118.8(9) . .
C63 C58 C57 120.4(8) . .
C58 C59 C60 120.8(10) . .
C58 C59 H59 119.6 . .
C60 C59 H59 119.6 . .
C59 C60 C61 125.0(9) . .
C59 C60 H60 117.5 . .
C61 C60 H60 117.5 . .
N64 C61 C62 122.6(9) . .
N64 C61 C60 121.0(8) . .
C62 C61 C60 116.4(8) . .
C61 C62 C63 116.4(9) . .
C61 C62 H62 121.8 . .
C63 C62 H62 121.8 . .
C58 C63 C62 120.5(8) . .
C58 C63 H63 119.7 . .
C62 C63 H63 119.7 . .
C61 N64 C65 121.3(7) . .
C61 N64 C67 121.2(8) . .
C65 N64 C67 116.6(7) . .
N64 C65 C66 112.5(9) . .
N64 C65 H65A 109.1 . .
C66 C65 H65A 109.1 . .
N64 C65 H65B 109.1 . .
C66 C65 H65B 109.1 . .
H65A C65 H65B 107.8 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N64 C67 C68 112.9(9) . .
N64 C67 H67A 109 . .
C68 C67 H67A 109 . .
N64 C67 H67B 109 . .
C68 C67 H67B 109 . .
H67A C67 H67B 107.8 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C53 C71 C55 121.2(7) . .
C53 C71 C72 118.7(8) . .
C55 C71 C72 120.0(8) . .
C73 C72 C71 127.0(9) . .
C73 C72 H72 116.5 . .
C71 C72 H72 116.5 . .
C72 C73 C74 130.5(10) . .
C72 C73 H73 114.7 . .
C74 C73 H73 114.7 . .
C75 C74 C79 120.4(8) . .
C75 C74 C73 120.5(9) . .
C79 C74 C73 119.0(9) . .
C74 C75 C76 120.3(9) . .
C74 C75 H75 119.9 . .
C76 C75 H75 119.9 . .
C75 C76 C77 122.7(9) . .
C75 C76 H76 118.6 . .
C77 C76 H76 118.6 . .
N80 C77 C76 123.5(9) . .
N80 C77 C78 119.7(8) . .
C76 C77 C78 116.6(8) . .
C79 C78 C77 121.0(9) . .
C79 C78 H78 119.5 . .
C77 C78 H78 119.5 . .
C78 C79 C74 118.5(9) . .
C78 C79 H79 120.8 . .
C74 C79 H79 120.8 . .
C77 N80 C83 123.9(7) . .
C77 N80 C81 120.9(7) . .
C83 N80 C81 114.9(7) . .
N80 C81 C82 113.0(8) . .
N80 C81 H81A 109 . .
C82 C81 H81A 109 . .
N80 C81 H81B 109 . .
C82 C81 H81B 109 . .
H81A C81 H81B 107.8 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N80 C83 C84 110.2(6) . .
N80 C83 H83A 109.6 . .
C84 C83 H83A 109.6 . .
N80 C83 H83B 109.6 . .
C84 C83 H83B 109.6 . .
H83A C83 H83B 108.1 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C1 2.042(7) .
Zn1 C51 2.065(8) .
Zn1 Cl2 2.2212(17) .
Zn1 Cl1 2.2296(18) .
C1 C2 1.344(10) .
C1 C4 1.375(10) .
C2 C3 1.301(8) .
C2 C52 1.526(10) .
C3 C21A 1.302(10) .
C3 H3 0.95 .
C4 C5 1.407(9) .
C4 C6 1.470(10) .
C5 C21A 1.385(11) .
C5 H5 0.95 .
C6 C7 1.341(10) .
C6 H6 0.95 .
C7 C8 1.449(12) .
C7 H7 0.95 .
C8 C9 1.423(12) .
C8 C13 1.433(11) .
C9 C10 1.389(12) .
C9 H9 0.95 .
C10 C11 1.443(11) .
C10 H10 0.95 .
C11 C12 1.373(13) .
C11 N14 1.376(12) .
C12 C13 1.414(13) .
C12 H12 0.95 .
C13 H13 0.95 .
N14 C15 1.411(12) .
N14 C17B 1.43(5) .
N14 C17A 1.45(5) .
C15 C16 1.559(14) .
C15 H15A 0.99 .
C15 H15B 0.99 .
C16 H16A 0.98 .
C16 H16B 0.98 .
C16 H16C 0.98 .
C17A C18A 1.57(3) .
C17A H17A 0.99 .
C17A H17B 0.99 .
C18A H18A 0.98 .
C18A H18B 0.98 .
C18A H18C 0.98 .
C17B C18B 1.57(3) .
C17B H17C 0.99 .
C17B H17D 0.99 .
C18B H18D 0.98 .
C18B H18E 0.98 .
C18B H18F 0.98 .
C21A C22A 1.580(19) .
C22A C23A 1.36(3) .
C22A H22A 0.95 .
C23A C24A 1.40(2) .
C23A H23A 0.95 .
C24A C29A 1.38(2) .
C24A C25A 1.42(3) .
C25A C26A 1.46(3) .
C25A H25A 0.95 .
C26A C27A 1.36(4) .
C26A H26A 0.95 .
C27A N30 1.34(3) .
C27A C28A 1.46(3) .
C28A C29A 1.243(18) .
C28A H28A 0.95 .
C29A H29A 0.95 .
C22B C23B 1.25(2) .
C22B H22B 0.95 .
C23B C24B 1.48(2) .
C23B H23B 0.95 .
C24B C29B 1.36(3) .
C24B C25B 1.37(3) .
C25B C26B 1.31(2) .
C25B H25B 0.95 .
C26B C27B 1.52(4) .
C26B H26B 0.95 .
C27B N30 1.45(3) .
C29B H29B 0.95 .
N30 C33A 1.379(15) .
N30 C31A 1.459(11) .
C31A C32A 1.54(3) .
C31A H31A 0.99 .
C31A H31B 0.99 .
C32A H32A 0.98 .
C32A H32B 0.98 .
C32A H32C 0.98 .
C32B H32D 0.98 .
C32B H32E 0.98 .
C32B H32F 0.98 .
C33A C34A 1.48(3) .
C33A H33A 0.99 .
C33A H33B 0.99 .
C34A H34A 0.98 .
C34A H34B 0.98 .
C34A H34C 0.98 .
C34B H34D 0.98 .
C34B H34E 0.98 .
C34B H34F 0.98 .
C51 C54 1.335(10) .
C51 C52 1.361(10) .
C52 C53 1.307(9) .
C53 C71 1.285(11) .
C53 H53 0.95 .
C54 C55 1.400(10) .
C54 C56 1.521(10) .
C55 C71 1.436(10) .
C55 H55 0.95 .
C56 C57 1.196(10) .
C56 H56 0.95 .
C57 C58 1.504(11) .
C57 H57 0.95 .
C58 C59 1.271(11) .
C58 C63 1.425(12) .
C59 C60 1.354(11) .
C59 H59 0.95 .
C60 C61 1.439(12) .
C60 H60 0.95 .
C61 N64 1.367(10) .
C61 C62 1.393(12) .
C62 C63 1.490(12) .
C62 H62 0.95 .
C63 H63 0.95 .
N64 C65 1.405(11) .
N64 C67 1.446(10) .
C65 C66 1.544(14) .
C65 H65A 0.99 .
C65 H65B 0.99 .
C66 H66A 0.98 .
C66 H66B 0.98 .
C66 H66C 0.98 .
C67 C68 1.507(14) .
C67 H67A 0.99 .
C67 H67B 0.99 .
C68 H68A 0.98 .
C68 H68B 0.98 .
C68 H68C 0.98 .
C71 C72 1.494(11) .
C72 C73 1.279(12) .
C72 H72 0.95 .
C73 C74 1.495(12) .
C73 H73 0.95 .
C74 C75 1.356(12) .
C74 C79 1.435(11) .
C75 C76 1.372(10) .
C75 H75 0.95 .
C76 C77 1.405(11) .
C76 H76 0.95 .
C77 N80 1.372(10) .
C77 C78 1.425(12) .
C78 C79 1.397(11) .
C78 H78 0.95 .
C79 H79 0.95 .
N80 C83 1.459(10) .
N80 C81 1.479(11) .
C81 C82 1.522(12) .
C81 H81A 0.99 .
C81 H81B 0.99 .
C82 H82A 0.98 .
C82 H82B 0.98 .
C82 H82C 0.98 .
C83 C84 1.483(11) .
C83 H83A 0.99 .
C83 H83B 0.99 .
C84 H84A 0.98 .
C84 H84B 0.98 .
C84 H84C 0.98 .
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
C51 Zn1 C1 C2 -1.8(5) . . . .
Cl2 Zn1 C1 C2 -112.7(4) . . . .
Cl1 Zn1 C1 C2 107.9(5) . . . .
C51 Zn1 C1 C4 -179.7(6) . . . .
Cl2 Zn1 C1 C4 69.5(6) . . . .
Cl1 Zn1 C1 C4 -69.9(6) . . . .
C4 C1 C2 C3 2.4(10) . . . .
Zn1 C1 C2 C3 -175.7(5) . . . .
C4 C1 C2 C52 -179.3(5) . . . .
Zn1 C1 C2 C52 2.6(7) . . . .
C1 C2 C3 C21A -2.6(10) . . . .
C52 C2 C3 C21A 179.1(6) . . . .
C2 C1 C4 C5 0.4(8) . . . .
Zn1 C1 C4 C5 178.3(4) . . . .
C2 C1 C4 C6 -177.8(5) . . . .
Zn1 C1 C4 C6 0.0(8) . . . .
C1 C4 C5 C21A -2.6(9) . . . .
C6 C4 C5 C21A 175.4(6) . . . .
C1 C4 C6 C7 171.7(6) . . . .
C5 C4 C6 C7 -6.4(10) . . . .
C4 C6 C7 C8 -180.0(6) . . . .
C6 C7 C8 C9 -5.1(11) . . . .
C6 C7 C8 C13 173.0(6) . . . .
C13 C8 C9 C10 0.5(10) . . . .
C7 C8 C9 C10 178.7(6) . . . .
C8 C9 C10 C11 -0.1(11) . . . .
C9 C10 C11 C12 0.1(11) . . . .
C9 C10 C11 N14 -179.0(7) . . . .
N14 C11 C12 C13 178.6(7) . . . .
C10 C11 C12 C13 -0.6(12) . . . .
C11 C12 C13 C8 1.1(12) . . . .
C9 C8 C13 C12 -1.0(10) . . . .
C7 C8 C13 C12 -179.2(7) . . . .
C12 C11 N14 C15 166.5(8) . . . .
C10 C11 N14 C15 -14.4(12) . . . .
C12 C11 N14 C17B 1(3) . . . .
C10 C11 N14 C17B -179(2) . . . .
C12 C11 N14 C17A 8(2) . . . .
C10 C11 N14 C17A -173.2(18) . . . .
C11 N14 C15 C16 90.7(11) . . . .
C17B N14 C15 C16 -100.8(18) . . . .
C17A N14 C15 C16 -114(2) . . . .
C11 N14 C17A C18A 77(2) . . . .
C15 N14 C17A C18A -80(2) . . . .
C17B N14 C17A C18A -115(9) . . . .
C11 N14 C17B C18B 81(3) . . . .
C15 N14 C17B C18B -85.5(18) . . . .
C17A N14 C17B C18B 66(8) . . . .
C2 C3 C21A C5 -0.1(10) . . . .
C2 C3 C21A C22A 178.5(7) . . . .
C4 C5 C21A C3 2.5(10) . . . .
C4 C5 C21A C22A -175.5(9) . . . .
C3 C21A C22A C23A 176.3(11) . . . .
C5 C21A C22A C23A -5.4(19) . . . .
C21A C22A C23A C24A 176.5(12) . . . .
C22A C23A C24A C29A 159.4(15) . . . .
C22A C23A C24A C25A -11(3) . . . .
C29A C24A C25A C26A 9(2) . . . .
C23A C24A C25A C26A -179.4(15) . . . .
C24A C25A C26A C27A -4(3) . . . .
C25A C26A C27A N30 -176.4(16) . . . .
C25A C26A C27A C28A -2(2) . . . .
N30 C27A C28A C29A 178.3(16) . . . .
C26A C27A C28A C29A 4(3) . . . .
C27A C28A C29A C24A 2(3) . . . .
C23A C24A C29A C28A -179.3(16) . . . .
C25A C24A C29A C28A -8(2) . . . .
C22B C23B C24B C29B -2(3) . . . .
C22B C23B C24B C25B 172.9(16) . . . .
C29B C24B C25B C26B -7(3) . . . .
C23B C24B C25B C26B 177.3(15) . . . .
C24B C25B C26B C27B 7(2) . . . .
C25B C26B C27B N30 167.5(15) . . . .
C26A C27A N30 C33A -12(3) . . . .
C28A C27A N30 C33A 174.6(17) . . . .
C26A C27A N30 C27B 103(19) . . . .
C28A C27A N30 C27B -70(16) . . . .
C26A C27A N30 C31A 176.7(16) . . . .
C28A C27A N30 C31A 3(3) . . . .
C26B C27B N30 C27A -81(17) . . . .
C26B C27B N30 C33A -11(2) . . . .
C26B C27B N30 C31A 165.9(12) . . . .
C27A N30 C31A C32A -144.0(19) . . . .
C33A N30 C31A C32A 44(2) . . . .
C27B N30 C31A C32A -132.9(19) . . . .
C27A N30 C33A C34A 87(3) . . . .
C27B N30 C33A C34A 77(3) . . . .
C31A N30 C33A C34A -100(2) . . . .
C1 Zn1 C51 C54 176.1(6) . . . .
Cl2 Zn1 C51 C54 -71.8(6) . . . .
Cl1 Zn1 C51 C54 64.8(6) . . . .
C1 Zn1 C51 C52 0.6(5) . . . .
Cl2 Zn1 C51 C52 112.6(5) . . . .
Cl1 Zn1 C51 C52 -110.8(5) . . . .
C54 C51 C52 C53 2.3(10) . . . .
Zn1 C51 C52 C53 178.4(5) . . . .
C54 C51 C52 C2 -175.5(5) . . . .
Zn1 C51 C52 C2 0.6(7) . . . .
C3 C2 C52 C53 -1.4(9) . . . .
C1 C2 C52 C53 180.0(6) . . . .
C3 C2 C52 C51 176.4(6) . . . .
C1 C2 C52 C51 -2.1(8) . . . .
C51 C52 C53 C71 -0.8(11) . . . .
C2 C52 C53 C71 176.8(6) . . . .
C52 C51 C54 C55 -0.1(9) . . . .
Zn1 C51 C54 C55 -175.6(4) . . . .
C52 C51 C54 C56 -178.0(5) . . . .
Zn1 C51 C54 C56 6.6(9) . . . .
C51 C54 C55 C71 -3.1(9) . . . .
C56 C54 C55 C71 174.5(5) . . . .
C51 C54 C56 C57 -171.4(7) . . . .
C55 C54 C56 C57 10.8(11) . . . .
C54 C56 C57 C58 179.6(6) . . . .
C56 C57 C58 C59 -173.0(8) . . . .
C56 C57 C58 C63 5.9(11) . . . .
C63 C58 C59 C60 1.1(13) . . . .
C57 C58 C59 C60 -179.9(6) . . . .
C58 C59 C60 C61 -2.4(13) . . . .
C59 C60 C61 N64 -178.7(7) . . . .
C59 C60 C61 C62 3.4(12) . . . .
N64 C61 C62 C63 179.1(7) . . . .
C60 C61 C62 C63 -3.0(10) . . . .
C59 C58 C63 C62 -1.1(12) . . . .
C57 C58 C63 C62 180.0(6) . . . .
C61 C62 C63 C58 2.1(11) . . . .
C62 C61 N64 C65 -3.1(13) . . . .
C60 C61 N64 C65 179.2(8) . . . .
C62 C61 N64 C67 -171.1(8) . . . .
C60 C61 N64 C67 11.2(12) . . . .
C61 N64 C65 C66 -78.6(10) . . . .
C67 N64 C65 C66 90.0(10) . . . .
C61 N64 C67 C68 -88.5(12) . . . .
C65 N64 C67 C68 102.9(11) . . . .
C52 C53 C71 C55 -2.8(10) . . . .
C52 C53 C71 C72 177.8(6) . . . .
C54 C55 C71 C53 4.7(9) . . . .
C54 C55 C71 C72 -175.9(6) . . . .
C53 C71 C72 C73 -165.7(9) . . . .
C55 C71 C72 C73 14.8(11) . . . .
C71 C72 C73 C74 -175.9(7) . . . .
C72 C73 C74 C75 177.4(10) . . . .
C72 C73 C74 C79 -5.8(15) . . . .
C79 C74 C75 C76 5.1(14) . . . .
C73 C74 C75 C76 -178.1(8) . . . .
C74 C75 C76 C77 1.4(14) . . . .
C75 C76 C77 N80 176.8(8) . . . .
C75 C76 C77 C78 -6.5(13) . . . .
N80 C77 C78 C79 -177.8(7) . . . .
C76 C77 C78 C79 5.4(12) . . . .
C77 C78 C79 C74 0.5(12) . . . .
C75 C74 C79 C78 -5.9(13) . . . .
C73 C74 C79 C78 177.2(7) . . . .
C76 C77 N80 C83 -173.0(8) . . . .
C78 C77 N80 C83 10.5(12) . . . .
C76 C77 N80 C81 0.2(13) . . . .
C78 C77 N80 C81 -176.3(7) . . . .
C77 N80 C81 C82 -83.8(10) . . . .
C83 N80 C81 C82 90.0(9) . . . .
C77 N80 C83 C84 -91.6(9) . . . .
C81 N80 C83 C84 94.9(9) . . . .
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 0.146 0.473 0.030 30 2 ' '
2 0.353 1.027 -0.030 30 2 ' '
3 0.646 0.973 0.030 30 2 ' '
4 0.853 0.527 -0.030 30 2 ' '
5 0.000 0.056 0.250 89 16 ' '
6 0.500 0.556 0.250 89 16 ' '
7 0.353 0.973 0.470 30 2 ' '
8 0.853 0.473 0.470 30 2 ' '
9 0.146 0.527 0.529 30 2 ' '
10 0.646 1.027 0.529 30 2 ' '
11 0.000 0.944 0.750 89 16 ' '
12 0.500 0.444 0.750 89 16 ' '
