#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:19:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/52/7125228.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_7125228
loop_
_publ_author_name
'Baudron, Stéphane A'
'Hosseini, Mir Wais'
_publ_section_title
;
 Pre-organization of clefts for Ag-π interactions in Zn(ii) bisdipyrrin
 helicates for the construction of heterometallic networks.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13000
_journal_page_last               13003
_journal_paper_doi               10.1039/c6cc07754d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C92 H56 N8 Zn2'
_chemical_formula_weight         1404.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-23 deposited with the CCDC.
2016-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.145(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8018(6)
_cell_length_b                   17.3515(9)
_cell_length_c                   26.7953(16)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.23
_cell_volume                     4983.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            97746
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.214
_diffrn_reflns_theta_min         1.532
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    0.936
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         14675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0586
_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)+(0.0825P)²+4.3195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9427
_reflns_number_total             14675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc07754d2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7125228
_shelx_shelxl_version_number     2014/7
_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   0.940
_shelx_estimated_absorpt_t_max   0.969
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.5931(3) 0.71262(18) 0.86716(11) 0.0460(7) Uani 1 1 d . .
H1 H 0.6614 0.6795 0.8777 0.055 Uiso 1 1 calc R U
C2 C 0.5840(3) 0.78942(19) 0.88330(12) 0.0514(8) Uani 1 1 d . .
H2 H 0.6431 0.8169 0.9058 0.062 Uiso 1 1 calc R U
C3 C 0.4721(3) 0.81633(17) 0.85974(10) 0.0420(6) Uani 1 1 d . .
H3 H 0.4380 0.8662 0.8634 0.050 Uiso 1 1 calc R U
C4 C 0.4178(2) 0.75655(15) 0.82941(9) 0.0324(5) Uani 1 1 d . .
C5 C 0.3074(2) 0.75993(14) 0.79553(9) 0.0321(5) Uani 1 1 d . .
C6 C 0.2642(2) 0.70449(14) 0.75940(9) 0.0318(5) Uani 1 1 d . .
C7 C 0.1507(3) 0.70744(17) 0.72667(10) 0.0389(6) Uani 1 1 d . .
H7 H 0.0911 0.7480 0.7243 0.047 Uiso 1 1 calc R U
C8 C 0.1433(3) 0.64106(17) 0.69924(11) 0.0407(6) Uani 1 1 d . .
H8 H 0.0763 0.6259 0.6748 0.049 Uiso 1 1 calc R U
C9 C 0.2537(2) 0.59920(15) 0.71395(10) 0.0327(5) Uani 1 1 d . .
C10 C 0.2293(2) 0.83095(15) 0.79823(9) 0.0333(5) Uani 1 1 d . .
C11 C 0.2471(3) 0.89488(15) 0.76819(10) 0.0383(6) Uani 1 1 d . .
C12 C 0.3323(3) 0.89474(17) 0.73160(12) 0.0473(7) Uani 1 1 d . .
H12 H 0.3790 0.8495 0.7268 0.057 Uiso 1 1 calc R U
C13 C 0.3477(4) 0.95845(19) 0.70343(13) 0.0568(8) Uani 1 1 d . .
H13 H 0.4050 0.9569 0.6793 0.068 Uiso 1 1 calc R U
C14 C 0.2800(4) 1.02689(19) 0.70944(14) 0.0598(9) Uani 1 1 d . .
H14 H 0.2916 1.0708 0.6894 0.072 Uiso 1 1 calc R U
C15 C 0.1989(3) 1.02932(17) 0.74386(13) 0.0545(8) Uani 1 1 d . .
H15 H 0.1545 1.0757 0.7480 0.065 Uiso 1 1 calc R U
C16 C 0.1783(3) 0.96439(16) 0.77397(11) 0.0434(6) Uani 1 1 d . .
C17 C 0.0909(3) 0.96551(18) 0.80782(12) 0.0494(7) Uani 1 1 d . .
H17 H 0.0448 1.0114 0.8116 0.059 Uiso 1 1 calc R U
C18 C 0.0691(3) 0.90110(19) 0.83633(12) 0.0498(7) Uani 1 1 d . .
C19 C -0.0241(4) 0.9011(2) 0.86931(18) 0.0742(12) Uani 1 1 d . .
H19 H -0.0730 0.9461 0.8720 0.089 Uiso 1 1 calc R U
C20 C -0.0445(4) 0.8383(3) 0.89688(19) 0.0845(14) Uani 1 1 d . .
H20 H -0.1099 0.8389 0.9176 0.101 Uiso 1 1 calc R U
C21 C 0.0308(4) 0.7712(2) 0.89535(15) 0.0634(9) Uani 1 1 d . .
H21 H 0.0190 0.7284 0.9163 0.076 Uiso 1 1 calc R U
C22 C 0.1200(3) 0.76878(18) 0.86352(11) 0.0441(6) Uani 1 1 d . .
H22 H 0.1689 0.7235 0.8621 0.053 Uiso 1 1 calc R U
C23 C 0.1410(3) 0.83249(16) 0.83262(10) 0.0378(6) Uani 1 1 d . .
C24 C 0.2107(3) 0.53247(18) 0.84252(11) 0.0440(7) Uani 1 1 d . .
H24 H 0.1629 0.5754 0.8292 0.053 Uiso 1 1 calc R U
C25 C 0.1637(3) 0.4725(2) 0.87024(13) 0.0531(8) Uani 1 1 d . .
H25 H 0.0815 0.4684 0.8791 0.064 Uiso 1 1 calc R U
C26 C 0.2587(3) 0.42171(18) 0.88187(11) 0.0440(7) Uani 1 1 d . .
H26 H 0.2553 0.3751 0.9003 0.053 Uiso 1 1 calc R U
C27 C 0.3645(2) 0.45147(15) 0.86129(9) 0.0340(5) Uani 1 1 d . .
C28 C 0.4830(2) 0.41980(14) 0.86374(9) 0.0331(5) Uani 1 1 d . .
C29 C 0.5858(2) 0.44877(15) 0.84324(10) 0.0349(5) Uani 1 1 d . .
C30 C 0.7092(3) 0.41954(17) 0.85186(12) 0.0460(7) Uani 1 1 d . .
H30 H 0.7345 0.3731 0.8689 0.055 Uiso 1 1 calc R U
C31 C 0.7851(3) 0.47031(18) 0.83126(12) 0.0489(7) Uani 1 1 d . .
H31 H 0.8730 0.4664 0.8317 0.059 Uiso 1 1 calc R U
C32 C 0.7072(2) 0.52974(15) 0.80915(10) 0.0339(5) Uani 1 1 d . .
C33 C 0.5047(2) 0.34575(15) 0.89316(9) 0.0327(5) Uani 1 1 d . .
C34 C 0.5539(2) 0.34950(16) 0.94449(9) 0.0360(6) Uani 1 1 d . .
C35 C 0.5817(3) 0.42052(19) 0.96978(12) 0.0490(7) Uani 1 1 d . .
H35 H 0.5680 0.4676 0.9519 0.059 Uiso 1 1 calc R U
C36 C 0.6278(4) 0.4217(3) 1.01949(14) 0.0688(11) Uani 1 1 d . .
H36 H 0.6466 0.4697 1.0358 0.083 Uiso 1 1 calc R U
C37 C 0.6479(4) 0.3526(3) 1.04699(12) 0.0724(12) Uani 1 1 d . .
H37 H 0.6772 0.3547 1.0819 0.087 Uiso 1 1 calc R U
C38 C 0.6261(3) 0.2836(2) 1.02445(12) 0.0609(10) Uani 1 1 d . .
H38 H 0.6426 0.2376 1.0433 0.073 Uiso 1 1 calc R U
C39 C 0.5780(3) 0.27908(19) 0.97192(11) 0.0441(7) Uani 1 1 d . .
C40 C 0.5550(3) 0.20901(19) 0.94784(12) 0.0506(8) Uani 1 1 d . .
H40 H 0.5726 0.1627 0.9663 0.061 Uiso 1 1 calc R U
C41 C 0.5070(3) 0.20486(17) 0.89759(12) 0.0468(7) Uani 1 1 d . .
C42 C 0.4834(4) 0.1327(2) 0.87279(18) 0.0723(11) Uani 1 1 d . .
H42 H 0.5039 0.0865 0.8909 0.087 Uiso 1 1 calc R U
C43 C 0.4330(4) 0.1285(2) 0.82442(18) 0.0766(12) Uani 1 1 d . .
H43 H 0.4159 0.0797 0.8090 0.092 Uiso 1 1 calc R U
C44 C 0.4052(4) 0.1971(2) 0.79631(15) 0.0725(11) Uani 1 1 d . .
H44 H 0.3693 0.1938 0.7622 0.087 Uiso 1 1 calc R U
C45 C 0.4295(3) 0.26776(18) 0.81776(12) 0.0520(8) Uani 1 1 d . .
H45 H 0.4122 0.3129 0.7981 0.062 Uiso 1 1 calc R U
C46 C 0.4807(3) 0.27477(16) 0.86954(10) 0.0387(6) Uani 1 1 d . .
N1 N 0.32679(19) 0.63648(12) 0.75019(7) 0.0294(4) Uani 1 1 d . .
N2 N 0.4944(2) 0.69226(13) 0.83545(8) 0.0345(5) Uani 1 1 d . .
N3 N 0.3300(2) 0.52146(13) 0.83742(8) 0.0359(5) Uani 1 1 d . .
N4 N 0.5880(2) 0.51693(12) 0.81583(8) 0.0325(4) Uani 1 1 d . .
Zn1 Zn 0.44685(3) 0.59048(2) 0.80565(2) 0.03224(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'
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_3
N2 C1 C2 111.6(3) .
N2 C1 H1 124.2 .
C2 C1 H1 124.2 .
C3 C2 C1 105.7(3) .
C3 C2 H2 127.1 .
C1 C2 H2 127.1 .
C2 C3 C4 107.2(3) .
C2 C3 H3 126.4 .
C4 C3 H3 126.4 .
N2 C4 C3 109.1(2) .
N2 C4 C5 123.7(2) .
C3 C4 C5 127.1(2) .
C6 C5 C4 126.8(2) .
C6 C5 C10 117.1(2) .
C4 C5 C10 116.1(2) .
N1 C6 C5 125.0(2) .
N1 C6 C7 108.8(2) .
C5 C6 C7 126.2(2) .
C8 C7 C6 107.0(2) .
C8 C7 H7 126.5 .
C6 C7 H7 126.5 .
C7 C8 C9 107.1(2) .
C7 C8 H8 126.5 .
C9 C8 H8 126.5 .
N1 C9 C8 110.8(2) .
N1 C9 C32 122.5(2) 2_656
C8 C9 C32 126.4(2) 2_656
C11 C10 C23 121.0(2) .
C11 C10 C5 120.4(2) .
C23 C10 C5 118.6(2) .
C10 C11 C12 122.8(2) .
C10 C11 C16 119.6(3) .
C12 C11 C16 117.6(3) .
C13 C12 C11 120.9(3) .
C13 C12 H12 119.5 .
C11 C12 H12 119.5 .
C12 C13 C14 121.2(3) .
C12 C13 H13 119.4 .
C14 C13 H13 119.4 .
C15 C14 C13 119.5(3) .
C15 C14 H14 120.2 .
C13 C14 H14 120.2 .
C14 C15 C16 121.7(3) .
C14 C15 H15 119.2 .
C16 C15 H15 119.2 .
C17 C16 C15 121.9(3) .
C17 C16 C11 119.1(3) .
C15 C16 C11 119.0(3) .
C16 C17 C18 121.5(3) .
C16 C17 H17 119.2 .
C18 C17 H17 119.2 .
C17 C18 C19 121.6(3) .
C17 C18 C23 120.0(3) .
C19 C18 C23 118.4(3) .
C20 C19 C18 121.2(3) .
C20 C19 H19 119.4 .
C18 C19 H19 119.4 .
C19 C20 C21 120.7(3) .
C19 C20 H20 119.6 .
C21 C20 H20 119.6 .
C22 C21 C20 119.6(4) .
C22 C21 H21 120.2 .
C20 C21 H21 120.2 .
C21 C22 C23 121.2(3) .
C21 C22 H22 119.4 .
C23 C22 H22 119.4 .
C10 C23 C22 122.6(2) .
C10 C23 C18 118.6(3) .
C22 C23 C18 118.7(3) .
N3 C24 C25 111.5(3) .
N3 C24 H24 124.3 .
C25 C24 H24 124.3 .
C26 C25 C24 106.8(3) .
C26 C25 H25 126.6 .
C24 C25 H25 126.6 .
C25 C26 C27 107.2(3) .
C25 C26 H26 126.4 .
C27 C26 H26 126.4 .
C28 C27 N3 123.8(2) .
C28 C27 C26 128.1(2) .
N3 C27 C26 108.1(2) .
C27 C28 C29 127.9(2) .
C27 C28 C33 116.4(2) .
C29 C28 C33 115.7(2) .
C28 C29 N4 125.5(2) .
C28 C29 C30 125.9(2) .
N4 C29 C30 108.2(2) .
C31 C30 C29 107.6(2) .
C31 C30 H30 126.2 .
C29 C30 H30 126.2 .
C30 C31 C32 106.5(3) .
C30 C31 H31 126.8 .
C32 C31 H31 126.8 .
N4 C32 C31 110.8(2) .
N4 C32 C9 122.2(2) 2_656
C31 C32 C9 126.8(2) 2_656
C46 C33 C34 120.6(2) .
C46 C33 C28 120.4(2) .
C34 C33 C28 118.9(2) .
C33 C34 C35 122.4(3) .
C33 C34 C39 118.8(3) .
C35 C34 C39 118.8(3) .
C36 C35 C34 120.6(3) .
C36 C35 H35 119.7 .
C34 C35 H35 119.7 .
C35 C36 C37 120.8(4) .
C35 C36 H36 119.6 .
C37 C36 H36 119.6 .
C38 C37 C36 120.9(3) .
C38 C37 H37 119.5 .
C36 C37 H37 119.5 .
C37 C38 C39 120.5(3) .
C37 C38 H38 119.7 .
C39 C38 H38 119.7 .
C40 C39 C34 120.0(3) .
C40 C39 C38 121.7(3) .
C34 C39 C38 118.4(3) .
C41 C40 C39 121.5(3) .
C41 C40 H40 119.2 .
C39 C40 H40 119.2 .
C40 C41 C42 121.6(3) .
C40 C41 C46 119.4(3) .
C42 C41 C46 119.0(3) .
C43 C42 C41 121.7(3) .
C43 C42 H42 119.2 .
C41 C42 H42 119.2 .
C42 C43 C44 120.0(3) .
C42 C43 H43 120.0 .
C44 C43 H43 120.0 .
C45 C44 C43 120.8(3) .
C45 C44 H44 119.6 .
C43 C44 H44 119.6 .
C44 C45 C46 121.0(3) .
C44 C45 H45 119.5 .
C46 C45 H45 119.5 .
C33 C46 C45 122.8(3) .
C33 C46 C41 119.7(3) .
C45 C46 C41 117.5(3) .
C9 N1 C6 106.3(2) .
C9 N1 Zn1 127.71(17) .
C6 N1 Zn1 119.10(16) .
C1 N2 C4 106.3(2) .
C1 N2 Zn1 130.07(19) .
C4 N2 Zn1 123.36(18) .
C24 N3 C27 106.5(2) .
C24 N3 Zn1 128.9(2) .
C27 N3 Zn1 124.50(17) .
C32 N4 C29 106.9(2) .
C32 N4 Zn1 127.63(17) .
C29 N4 Zn1 123.77(17) .
N2 Zn1 N4 111.27(9) .
N2 Zn1 N3 120.47(9) .
N4 Zn1 N3 94.07(9) .
N2 Zn1 N1 93.16(8) .
N4 Zn1 N1 140.50(8) .
N3 Zn1 N1 99.71(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.326(4) .
C1 C2 1.408(4) .
C1 H1 0.9500 .
C2 C3 1.374(4) .
C2 H2 0.9500 .
C3 C4 1.401(4) .
C3 H3 0.9500 .
C4 N2 1.386(3) .
C4 C5 1.407(4) .
C5 C6 1.403(4) .
C5 C10 1.500(3) .
C6 N1 1.397(3) .
C6 C7 1.417(4) .
C7 C8 1.363(4) .
C7 H7 0.9500 .
C8 C9 1.410(4) .
C8 H8 0.9500 .
C9 N1 1.339(3) .
C9 C32 1.442(4) 2_656
C10 C11 1.398(4) .
C10 C23 1.406(4) .
C11 C12 1.426(4) .
C11 C16 1.435(4) .
C12 C13 1.361(4) .
C12 H12 0.9500 .
C13 C14 1.414(5) .
C13 H13 0.9500 .
C14 C15 1.349(5) .
C14 H14 0.9500 .
C15 C16 1.419(4) .
C15 H15 0.9500 .
C16 C17 1.388(5) .
C17 C18 1.390(5) .
C17 H17 0.9500 .
C18 C19 1.420(5) .
C18 C23 1.432(4) .
C19 C20 1.349(6) .
C19 H19 0.9500 .
C20 C21 1.424(5) .
C20 H20 0.9500 .
C21 C22 1.365(4) .
C21 H21 0.9500 .
C22 C23 1.416(4) .
C22 H22 0.9500 .
C24 N3 1.327(3) .
C24 C25 1.409(4) .
C24 H24 0.9500 .
C25 C26 1.360(4) .
C25 H25 0.9500 .
C26 C27 1.426(4) .
C26 H26 0.9500 .
C27 C28 1.387(4) .
C27 N3 1.401(3) .
C28 C29 1.392(4) .
C28 C33 1.510(3) .
C29 N4 1.394(3) .
C29 C30 1.418(4) .
C30 C31 1.366(4) .
C30 H30 0.9500 .
C31 C32 1.414(4) .
C31 H31 0.9500 .
C32 N4 1.341(3) .
C32 C9 1.442(4) 2_656
C33 C46 1.394(4) .
C33 C34 1.413(4) .
C34 C35 1.420(4) .
C34 C39 1.433(4) .
C35 C36 1.363(5) .
C35 H35 0.9500 .
C36 C37 1.410(6) .
C36 H36 0.9500 .
C37 C38 1.349(6) .
C37 H37 0.9500 .
C38 C39 1.441(4) .
C38 H38 0.9500 .
C39 C40 1.384(5) .
C40 C41 1.383(5) .
C40 H40 0.9500 .
C41 C42 1.425(5) .
C41 C46 1.437(4) .
C42 C43 1.344(6) .
C42 H42 0.9500 .
C43 C44 1.421(6) .
C43 H43 0.9500 .
C44 C45 1.365(5) .
C44 H44 0.9500 .
C45 C46 1.434(4) .
C45 H45 0.9500 .
N1 Zn1 2.012(2) .
N2 Zn1 1.979(2) .
N3 Zn1 2.005(2) .
N4 Zn1 1.981(2) .
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 -0.002 0.002 -0.007 2081 472 ' '
