#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:35:51 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/10/7701064.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_7701064
loop_
_publ_author_name
'Bansal, Deepak'
'Gupta, Rajeev'
_publ_section_title
;
 Selective sensing of ATP by hydroxide-bridged dizinc(ii) complexes
 offering a hydrogen bonding cavity.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14737
_journal_page_last               14747
_journal_paper_doi               10.1039/c9dt02404b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C102 H100 N22 Na2 O20 S4 Zn4 [+ solvent]'
_chemical_formula_sum            'C102 H100 N22 Na2 O20 S4 Zn4'
_chemical_formula_weight         2389.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-24 deposited with the CCDC.    2019-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                99.229(5)
_cell_angle_beta                 91.953(5)
_cell_angle_gamma                115.123(5)
_cell_formula_units_Z            1
_cell_length_a                   12.345(5)
_cell_length_b                   13.843(5)
_cell_length_c                   18.915(5)
_cell_measurement_reflns_used    10112
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.96
_cell_volume                     2869.8(17)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    'WinGx v2014.1'
_computing_publication_material  'WinGx v2014.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36284
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.961
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.441
_refine_diff_density_min         -2.635
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         10101
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0483
_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)+(0.0900P)²+9.4930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9174
_reflns_number_total             10101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02404b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7701061--7701064.cif.'
_cod_database_code               7701064
_shelx_shelxl_version_number     2018/3
_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   0.828
_shelx_estimated_absorpt_t_max   0.843
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.5805(3) 0.2871(3) 0.6588(2) 0.0229(8) Uani 1 1 d . . . . .
C2 C 0.5106(3) 0.3514(3) 0.68175(19) 0.0211(8) Uani 1 1 d . . . . .
C3 C 0.3916(3) 0.3189(3) 0.6562(2) 0.0274(9) Uani 1 1 d . . . . .
H3 H 0.346895 0.250478 0.625118 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3391(3) 0.3877(4) 0.6767(2) 0.0290(9) Uani 1 1 d . . . . .
H4 H 0.257235 0.366226 0.659902 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4044(3) 0.4876(3) 0.7214(2) 0.0266(8) Uani 1 1 d . . . . .
H5 H 0.369368 0.536142 0.734759 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5233(3) 0.5149(3) 0.74621(19) 0.0203(7) Uani 1 1 d . . . . .
C7 C 0.6058(3) 0.6222(3) 0.79306(19) 0.0203(7) Uani 1 1 d . . . . .
C8 C 0.8032(3) 0.7276(3) 0.84559(18) 0.0181(7) Uani 1 1 d . . . . .
C9 C 0.9389(4) 0.9214(3) 0.8905(2) 0.0250(8) Uani 1 1 d . . . . .
C10 C 1.0067(4) 1.0333(3) 0.9111(2) 0.0337(10) Uani 1 1 d . . . . .
H10 H 0.971953 1.081933 0.907008 0.040 Uiso 1 1 calc R U . . .
C11 C 1.1275(4) 1.0721(3) 0.9381(2) 0.0386(11) Uani 1 1 d . . . . .
H11 H 1.175984 1.148150 0.952121 0.046 Uiso 1 1 calc R U . . .
C12 C 1.1770(4) 1.0008(4) 0.9445(2) 0.0346(10) Uani 1 1 d . . . . .
H12 H 1.259190 1.028830 0.963287 0.041 Uiso 1 1 calc R U . . .
C13 C 1.1094(4) 0.8891(3) 0.9241(2) 0.0279(9) Uani 1 1 d . . . . .
H13 H 1.144444 0.840917 0.929127 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9895(3) 0.8491(3) 0.89624(19) 0.0211(8) Uani 1 1 d . . . . .
C15 C 0.7792(3) 0.2964(3) 0.6626(2) 0.0209(7) Uani 1 1 d . . . . .
C16 C 0.7670(4) 0.2302(3) 0.5957(2) 0.0258(8) Uani 1 1 d . . . . .
H16 H 0.695339 0.204445 0.563624 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8586(4) 0.2018(3) 0.5755(2) 0.0291(9) Uani 1 1 d . . . . .
H17 H 0.849248 0.157691 0.529652 0.035 Uiso 1 1 calc R U . . .
C18 C 0.9629(4) 0.2370(3) 0.6215(2) 0.0276(9) Uani 1 1 d . . . . .
C19 C 0.9772(4) 0.3037(3) 0.6875(2) 0.0279(9) Uani 1 1 d . . . . .
H19 H 1.049317 0.329691 0.719100 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8866(3) 0.3326(3) 0.7076(2) 0.0256(8) Uani 1 1 d . . . . .
H20 H 0.897645 0.378318 0.753051 0.031 Uiso 1 1 calc R U . . .
C22 C 1.1542(3) 0.6373(3) 0.98020(19) 0.0185(7) Uani 1 1 d . . . . .
C23 C 1.2670(4) 0.6466(4) 1.0028(2) 0.0284(9) Uani 1 1 d . . . . .
H23 H 1.289424 0.650725 1.052168 0.034 Uiso 1 1 calc R U . . .
C24 C 1.3460(4) 0.6496(4) 0.9521(2) 0.0334(10) Uani 1 1 d . . . . .
H24 H 1.423370 0.655483 0.966488 0.040 Uiso 1 1 calc R U . . .
C25 C 1.3124(4) 0.6439(4) 0.8807(2) 0.0291(9) Uani 1 1 d . . . . .
H25 H 1.366297 0.647516 0.845533 0.035 Uiso 1 1 calc R U . . .
C26 C 1.1979(3) 0.6330(3) 0.8619(2) 0.0214(8) Uani 1 1 d . . . . .
C27 C 1.1529(3) 0.6234(3) 0.7850(2) 0.0236(8) Uani 1 1 d . . . . .
C28 C 0.9897(3) 0.5981(3) 0.70869(19) 0.0200(7) Uani 1 1 d . . . . .
C29 C 0.9415(4) 0.5886(3) 0.5795(2) 0.0268(8) Uani 1 1 d . . . . .
C30 C 0.9274(4) 0.5854(4) 0.5060(2) 0.0364(10) Uani 1 1 d . . . . .
H30 H 0.993885 0.600769 0.478642 0.044 Uiso 1 1 calc R U . . .
C31 C 0.8145(5) 0.5595(4) 0.4738(2) 0.0425(11) Uani 1 1 d . . . . .
H31 H 0.802395 0.555798 0.423342 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7179(4) 0.5385(4) 0.5141(2) 0.0404(11) Uani 1 1 d . . . . .
H32 H 0.641043 0.522436 0.490897 0.048 Uiso 1 1 calc R U . . .
C33 C 0.7309(4) 0.5405(4) 0.5874(2) 0.0317(9) Uani 1 1 d . . . . .
H33 H 0.664075 0.525280 0.614398 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8450(4) 0.5656(3) 0.6205(2) 0.0237(8) Uani 1 1 d . . . . .
C35 C 0.8754(3) 0.6435(3) 1.04428(19) 0.0172(7) Uani 1 1 d . . . . .
C36 C 0.8920(3) 0.6790(3) 1.11974(19) 0.0198(7) Uani 1 1 d . . . . .
H36 H 0.966685 0.696892 1.146569 0.024 Uiso 1 1 calc R U . . .
C37 C 0.7978(4) 0.6875(4) 1.1546(2) 0.0266(8) Uani 1 1 d . . . . .
H37 H 0.810458 0.713128 1.205279 0.032 Uiso 1 1 calc R U . . .
C38 C 0.6871(3) 0.6601(3) 1.1182(2) 0.0226(8) Uani 1 1 d . . . . .
C39 C 0.6695(3) 0.6240(3) 1.0444(2) 0.0210(8) Uani 1 1 d . . . . .
H39 H 0.593644 0.604325 1.018308 0.025 Uiso 1 1 calc R U . . .
C40 C 0.7628(3) 0.6162(3) 1.00809(19) 0.0187(7) Uani 1 1 d . . . . .
H40 H 0.749393 0.591731 0.957295 0.022 Uiso 1 1 calc R U . . .
C44 C 0.4904(6) -0.1671(7) 0.7167(4) 0.083(2) Uani 1 1 d . . . . .
H44A H 0.469900 -0.241424 0.723205 0.125 Uiso 1 1 calc R U . . .
H44B H 0.577528 -0.122848 0.727880 0.125 Uiso 1 1 calc R U . . .
H44C H 0.448363 -0.135725 0.749123 0.125 Uiso 1 1 calc R U . . .
C45 C 0.4086(6) -0.2707(4) 0.5918(4) 0.0620(16) Uani 1 1 d . . . . .
H45A H 0.400821 -0.328840 0.617634 0.093 Uiso 1 1 calc R U . . .
H45B H 0.329538 -0.286472 0.567927 0.093 Uiso 1 1 calc R U . . .
H45C H 0.464575 -0.266069 0.555590 0.093 Uiso 1 1 calc R U . . .
C46 C 0.4716(4) -0.0782(4) 0.6197(2) 0.0329(9) Uani 1 1 d . . . . .
H46 H 0.502043 -0.013081 0.655078 0.039 Uiso 1 1 calc R U . . .
C50 C 0.4939(4) 0.6580(4) 1.1229(2) 0.0373(11) Uani 1 1 d . . . . .
H04A H 0.441651 0.668860 1.158090 0.056 Uiso 1 1 calc R U . . .
H04B H 0.510958 0.710932 1.091161 0.056 Uiso 1 1 calc R U . . .
H04C H 0.453334 0.584192 1.094070 0.056 Uiso 1 1 calc R U . . .
C51 C 1.0456(5) 0.1427(5) 0.5403(3) 0.0648(19) Uani 1 1 d . . . . .
H07A H 1.117453 0.129543 0.536794 0.097 Uiso 1 1 calc R U . . .
H07B H 0.974209 0.073174 0.536330 0.097 Uiso 1 1 calc R U . . .
H07C H 1.037463 0.178574 0.501143 0.097 Uiso 1 1 calc R U . . .
N1 N 0.6953(3) 0.3360(2) 0.68637(16) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.5730(3) 0.4470(2) 0.72636(16) 0.0186(6) Uani 1 1 d . . . . .
N3 N 0.7168(3) 0.6305(2) 0.81133(16) 0.0180(6) Uani 1 1 d . . . . .
N4 N 0.9109(3) 0.7406(2) 0.87060(15) 0.0180(6) Uani 1 1 d . . . . .
N5 N 0.9652(3) 0.6365(2) 1.00258(15) 0.0168(6) Uani 1 1 d . . . . .
N6 N 1.1216(3) 0.6307(2) 0.91103(16) 0.0179(6) Uani 1 1 d . . . . .
N7 N 1.0383(3) 0.6098(3) 0.77631(16) 0.0197(6) Uani 1 1 d . . . . .
N8 N 0.8745(3) 0.5718(3) 0.69366(16) 0.0207(6) Uani 1 1 d . . . . .
N10 N 0.4537(4) -0.1688(4) 0.6421(2) 0.0425(10) Uani 1 1 d . . . . .
O1 O 0.5249(3) 0.1977(2) 0.61595(17) 0.0367(7) Uani 1 1 d . . . . .
O2 O 0.5693(3) 0.6923(2) 0.80959(16) 0.0299(6) Uani 1 1 d . . . . .
O3 O 1.0568(3) 0.2103(3) 0.60767(17) 0.0386(8) Uani 1 1 d . . . . .
O5 O 1.2215(2) 0.6288(3) 0.73795(15) 0.0358(7) Uani 1 1 d . . . . .
O6 O 0.6026(2) 0.6724(3) 1.15939(14) 0.0298(6) Uani 1 1 d . . . . .
O7 O 0.8109(2) 0.4818(2) 0.85061(13) 0.0173(5) Uani 1 1 d . . . . .
O9 O 0.2320(3) 0.0012(3) 0.58861(17) 0.0400(8) Uani 1 1 d . . . . .
O8 O 0.4524(3) -0.0707(2) 0.55724(15) 0.0322(7) Uani 1 1 d . . . . .
S2 S 1.07219(9) 0.61522(9) 0.63332(5) 0.0281(2) Uani 1 1 d . . . . .
S1 S 0.78759(9) 0.85008(8) 0.85660(5) 0.0258(2) Uani 1 1 d . . . . .
Zn2 Zn 0.75011(3) 0.48724(3) 0.75724(2) 0.01589(13) Uani 1 1 d . . . . .
Zn1 Zn 0.95084(3) 0.61643(3) 0.88869(2) 0.01646(13) Uani 1 1 d . . . . .
C21 C 1.0656(3) 0.6398(3) 1.03294(19) 0.0184(7) Uani 1 1 d . . . . .
O4 O 1.0969(2) 0.6470(2) 1.09792(14) 0.0262(6) Uani 1 1 d . . . . .
Na1 Na 0.40547(13) 0.06682(12) 0.52684(8) 0.0242(3) Uani 1 1 d D . . . .
O10 O 0.3069(3) 0.1132(3) 0.4411(2) 0.0548(10) Uani 1 1 d D . . . .
C47 C 0.2254(7) 0.0523(7) 0.3911(5) 0.047(2) Uani 0.605(8) 1 d D . P A 1
H47 H 0.211069 -0.021887 0.380071 0.056 Uiso 0.605(8) 1 calc R U P A 1
N11 N 0.1571(16) 0.0826(19) 0.3521(11) 0.049(4) Uani 0.605(8) 1 d D . P A 1
C48 C 0.0598(10) -0.0003(11) 0.2996(7) 0.090(5) Uani 0.605(8) 1 d D . P A 1
H48A H 0.017958 0.033827 0.275375 0.135 Uiso 0.605(8) 1 calc R U P A 1
H48B H 0.093214 -0.036200 0.263854 0.135 Uiso 0.605(8) 1 calc R U P A 1
H48C H 0.002771 -0.054264 0.324366 0.135 Uiso 0.605(8) 1 calc R U P A 1
C49 C 0.1802(14) 0.1909(10) 0.3573(6) 0.071(3) Uani 0.605(8) 1 d D . P A 1
H49A H 0.120417 0.196071 0.324590 0.106 Uiso 0.605(8) 1 calc R U P A 1
H49B H 0.175607 0.221450 0.406909 0.106 Uiso 0.605(8) 1 calc R U P A 1
H49C H 0.260970 0.231602 0.343968 0.106 Uiso 0.605(8) 1 calc R U P A 1
C47A C 0.2486(10) 0.1554(11) 0.4216(7) 0.051(4) Uani 0.395(8) 1 d D . P A 2
H47A H 0.250616 0.219155 0.450444 0.061 Uiso 0.395(8) 1 calc R U P A 2
N11A N 0.179(3) 0.111(3) 0.3574(16) 0.049(4) Uani 0.395(8) 1 d D . P A 2
C48A C 0.1002(18) 0.1574(17) 0.3389(11) 0.073(5) Uani 0.395(8) 1 d D . P A 2
H48D H 0.054879 0.118633 0.291545 0.110 Uiso 0.395(8) 1 calc R U P A 2
H48E H 0.043991 0.151013 0.375203 0.110 Uiso 0.395(8) 1 calc R U P A 2
H48F H 0.147941 0.234361 0.337348 0.110 Uiso 0.395(8) 1 calc R U P A 2
C49A C 0.1712(18) 0.0175(14) 0.3142(9) 0.071(3) Uani 0.395(8) 1 d D . P A 2
H49D H 0.116167 -0.000334 0.270507 0.106 Uiso 0.395(8) 1 calc R U P A 2
H49E H 0.251170 0.028862 0.300983 0.106 Uiso 0.395(8) 1 calc R U P A 2
H49F H 0.140674 -0.042532 0.340588 0.106 Uiso 0.395(8) 1 calc R U P A 2
N9A N 0.2292(4) -0.0280(3) 0.7036(2) 0.0410(9) Uani 1 1 d . . . . .
C43A C 0.2171(4) -0.0564(4) 0.6332(3) 0.0399(11) Uani 1 1 d . . . . .
H43A H 0.193631 -0.131251 0.614603 0.048 Uiso 1 1 calc R U . . .
C42A C 0.291(2) 0.0870(13) 0.7376(8) 0.081(6) Uani 0.62(3) 1 d . . P B 1
H42A H 0.292488 0.094204 0.790049 0.122 Uiso 0.62(3) 1 calc R U P B 1
H42B H 0.373875 0.117699 0.725065 0.122 Uiso 0.62(3) 1 calc R U P B 1
H42C H 0.248541 0.126061 0.720480 0.122 Uiso 0.62(3) 1 calc R U P B 1
C42B C 0.226(3) 0.071(2) 0.7358(14) 0.081(6) Uani 0.38(3) 1 d . . P B 2
H42D H 0.236212 0.080284 0.788461 0.122 Uiso 0.38(3) 1 calc R U P B 2
H42E H 0.290919 0.132601 0.720769 0.122 Uiso 0.38(3) 1 calc R U P B 2
H42F H 0.148137 0.069204 0.720435 0.122 Uiso 0.38(3) 1 calc R U P B 2
C41A C 0.2080(9) -0.1026(5) 0.7519(3) 0.087(3) Uani 1 1 d . . . . .
H41A H 0.222739 -0.063024 0.801797 0.130 Uiso 1 1 calc R U . . .
H41B H 0.124383 -0.158315 0.742011 0.130 Uiso 1 1 calc R U . . .
H41C H 0.262472 -0.137320 0.745037 0.130 Uiso 1 1 calc R U . . .
H7A H 0.822(4) 0.436(4) 0.853(3) 0.026(14) Uiso 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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 C1 N1 128.9(4) . .
O1 C1 C2 117.2(3) . .
N1 C1 C2 113.8(3) . .
N2 C2 C3 120.6(4) . .
N2 C2 C1 115.7(3) . .
C3 C2 C1 123.6(3) . .
C4 C3 C2 118.8(4) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C5 C4 C3 120.6(4) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 117.9(4) . .
C4 C5 H5 121.0 . .
C6 C5 H5 121.0 . .
N2 C6 C5 120.9(4) . .
N2 C6 C7 115.5(3) . .
C5 C6 C7 123.5(3) . .
O2 C7 N3 127.2(4) . .
O2 C7 C6 119.5(3) . .
N3 C7 C6 113.3(3) . .
N4 C8 N3 122.4(3) . .
N4 C8 S1 113.6(3) . .
N3 C8 S1 123.8(3) . .
C10 C9 C14 121.4(4) . .
C10 C9 S1 128.3(3) . .
C14 C9 S1 110.3(3) . .
C9 C10 C11 118.0(4) . .
C9 C10 H10 121.0 . .
C11 C10 H10 121.0 . .
C12 C11 C10 120.6(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 121.5(4) . .
C11 C12 H12 119.3 . .
C13 C12 H12 119.3 . .
C12 C13 C14 118.7(4) . .
C12 C13 H13 120.6 . .
C14 C13 H13 120.6 . .
N4 C14 C13 126.2(4) . .
N4 C14 C9 114.0(3) . .
C13 C14 C9 119.8(4) . .
C20 C15 C16 117.4(3) . .
C20 C15 N1 117.1(3) . .
C16 C15 N1 125.3(3) . .
C17 C16 C15 120.8(4) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C18 C17 C16 120.7(4) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
O3 C18 C17 125.1(4) . .
O3 C18 C19 115.6(4) . .
C17 C18 C19 119.2(4) . .
C20 C19 C18 120.2(4) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C15 121.7(4) . .
C19 C20 H20 119.2 . .
C15 C20 H20 119.2 . .
N6 C22 C23 121.1(3) . .
N6 C22 C21 117.1(3) . .
C23 C22 C21 121.8(3) . .
C24 C23 C22 118.7(4) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C25 C24 C23 120.0(4) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 118.1(4) . .
C24 C25 H25 120.9 . .
C26 C25 H25 120.9 . .
N6 C26 C25 121.8(3) . .
N6 C26 C27 116.6(3) . .
C25 C26 C27 121.6(3) . .
O5 C27 N7 127.5(4) . .
O5 C27 C26 119.0(3) . .
N7 C27 C26 113.5(3) . .
N8 C28 N7 121.7(3) . .
N8 C28 S2 114.3(3) . .
N7 C28 S2 123.9(3) . .
C30 C29 C34 121.9(4) . .
C30 C29 S2 127.9(3) . .
C34 C29 S2 110.2(3) . .
C31 C30 C29 118.1(4) . .
C31 C30 H30 120.9 . .
C29 C30 H30 120.9 . .
C30 C31 C32 120.7(4) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C33 C32 C31 121.5(4) . .
C33 C32 H32 119.2 . .
C31 C32 H32 119.2 . .
C32 C33 C34 118.3(4) . .
C32 C33 H33 120.9 . .
C34 C33 H33 120.9 . .
C29 C34 C33 119.5(4) . .
C29 C34 N8 114.6(3) . .
C33 C34 N8 125.9(4) . .
C40 C35 N5 117.7(3) . .
C40 C35 C36 117.6(3) . .
N5 C35 C36 124.7(3) . .
C37 C36 C35 119.4(3) . .
C37 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C38 C37 C36 122.3(3) . .
C38 C37 H37 118.8 . .
C36 C37 H37 118.8 . .
O6 C38 C37 116.1(3) . .
O6 C38 C39 125.3(3) . .
C37 C38 C39 118.7(3) . .
C38 C39 C40 120.1(3) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C35 C40 C39 121.9(3) . .
C35 C40 H40 119.1 . .
C39 C40 H40 119.1 . .
N10 C44 H44A 109.5 . .
N10 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N10 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N10 C45 H45A 109.5 . .
N10 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N10 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O8 C46 N10 125.7(4) . .
O8 C46 H46 117.2 . .
N10 C46 H46 117.2 . .
O6 C50 H04A 109.5 . .
O6 C50 H04B 109.5 . .
H04A C50 H04B 109.5 . .
O6 C50 H04C 109.5 . .
H04A C50 H04C 109.5 . .
H04B C50 H04C 109.5 . .
O3 C51 H07A 109.5 . .
O3 C51 H07B 109.5 . .
H07A C51 H07B 109.5 . .
O3 C51 H07C 109.5 . .
H07A C51 H07C 109.5 . .
H07B C51 H07C 109.5 . .
C1 N1 C15 121.8(3) . .
C1 N1 Zn2 115.8(2) . .
C15 N1 Zn2 121.8(2) . .
C6 N2 C2 121.2(3) . .
C6 N2 Zn2 122.2(3) . .
C2 N2 Zn2 116.5(2) . .
C8 N3 C7 118.6(3) . .
C8 N3 Zn2 125.1(2) . .
C7 N3 Zn2 114.6(2) . .
C8 N4 C14 112.5(3) . .
C8 N4 Zn1 124.5(2) . .
C14 N4 Zn1 122.0(2) . .
C21 N5 C35 121.3(3) . .
C21 N5 Zn1 114.9(2) . .
C35 N5 Zn1 123.8(2) . .
C22 N6 C26 120.2(3) . .
C22 N6 Zn1 115.0(2) . .
C26 N6 Zn1 124.8(2) . .
C27 N7 C28 117.4(3) . .
C27 N7 Zn1 113.3(2) . .
C28 N7 Zn1 129.2(2) . .
C28 N8 C34 111.7(3) . .
C28 N8 Zn2 120.7(2) . .
C34 N8 Zn2 122.4(2) . .
C46 N10 C45 120.5(4) . .
C46 N10 C44 121.1(5) . .
C45 N10 C44 118.0(5) . .
C1 O1 Na1 163.9(3) . .
C18 O3 C51 117.1(3) . .
C38 O6 C50 117.4(3) . .
Zn2 O7 Zn1 109.65(13) . .
Zn2 O7 H7A 116(4) . .
Zn1 O7 H7A 112(4) . .
C43A O9 Na1 124.8(3) . .
C46 O8 Na1 122.9(3) . .
C46 O8 Na1 120.5(3) . 2_656
Na1 O8 Na1 99.27(12) . 2_656
C29 S2 C28 89.16(18) . .
C9 S1 C8 89.39(18) . .
O7 Zn2 N2 124.42(11) . .
O7 Zn2 N8 116.98(12) . .
N2 Zn2 N8 116.99(12) . .
O7 Zn2 N1 110.43(12) . .
N2 Zn2 N1 78.11(12) . .
N8 Zn2 N1 93.77(12) . .
O7 Zn2 N3 88.02(11) . .
N2 Zn2 N3 74.08(11) . .
N8 Zn2 N3 96.22(12) . .
N1 Zn2 N3 152.03(11) . .
O7 Zn2 Zn1 35.28(8) . .
N2 Zn2 Zn1 140.69(9) . .
N8 Zn2 Zn1 86.81(9) . .
N1 Zn2 Zn1 134.25(8) . .
N3 Zn2 Zn1 72.50(8) . .
O7 Zn1 N4 107.21(12) . .
O7 Zn1 N6 124.97(12) . .
N4 Zn1 N6 124.96(12) . .
O7 Zn1 N5 107.42(11) . .
N4 Zn1 N5 102.75(11) . .
N6 Zn1 N5 78.98(11) . .
O7 Zn1 N7 91.46(11) . .
N4 Zn1 N7 92.45(11) . .
N6 Zn1 N7 71.71(11) . .
N5 Zn1 N7 150.61(11) . .
O7 Zn1 Zn2 35.07(8) . .
N4 Zn1 Zn2 81.55(9) . .
N6 Zn1 Zn2 132.92(8) . .
N5 Zn1 Zn2 137.79(8) . .
N7 Zn1 Zn2 68.76(8) . .
O4 C21 N5 129.3(3) . .
O4 C21 C22 117.0(3) . .
N5 C21 C22 113.8(3) . .
O1 Na1 O10 117.67(16) . .
O1 Na1 O8 96.55(13) . .
O10 Na1 O8 145.36(15) . .
O1 Na1 O9 97.08(13) . .
O10 Na1 O9 91.91(14) . .
O8 Na1 O9 88.86(13) . .
O1 Na1 O8 100.37(12) . 2_656
O10 Na1 O8 87.55(13) . 2_656
O8 Na1 O8 80.73(12) . 2_656
O9 Na1 O8 160.56(13) . 2_656
O1 Na1 Na1 101.15(10) . 2_656
O10 Na1 Na1 120.48(13) . 2_656
O8 Na1 Na1 40.77(8) . 2_656
O9 Na1 Na1 127.66(12) . 2_656
O8 Na1 Na1 39.96(8) 2_656 2_656
C47A O10 Na1 154.5(8) . .
C47 O10 Na1 129.0(5) . .
O10 C47 N11 125.6(12) . .
O10 C47 H47 117.2 . .
N11 C47 H47 117.2 . .
C47 N11 C49 122.0(14) . .
C47 N11 C48 118.7(18) . .
C49 N11 C48 119.2(11) . .
N11 C48 H48A 109.5 . .
N11 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N11 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N11 C49 H49A 109.5 . .
N11 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N11 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O10 C47A N11A 118.7(18) . .
O10 C47A H47A 120.7 . .
N11A C47A H47A 120.7 . .
C47A N11A C49A 123(2) . .
C47A N11A C48A 117(3) . .
C49A N11A C48A 119.6(17) . .
N11A C48A H48D 109.5 . .
N11A C48A H48E 109.5 . .
H48D C48A H48E 109.5 . .
N11A C48A H48F 109.5 . .
H48D C48A H48F 109.5 . .
H48E C48A H48F 109.5 . .
N11A C49A H49D 109.5 . .
N11A C49A H49E 109.5 . .
H49D C49A H49E 109.5 . .
N11A C49A H49F 109.5 . .
H49D C49A H49F 109.5 . .
H49E C49A H49F 109.5 . .
C43A N9A C42B 119.8(12) . .
C43A N9A C41A 124.0(5) . .
C42B N9A C41A 113.2(12) . .
C43A N9A C42A 119.7(7) . .
C41A N9A C42A 115.0(7) . .
O9 C43A N9A 128.1(5) . .
O9 C43A H43A 116.0 . .
N9A C43A H43A 116.0 . .
N9A C42A H42A 109.5 . .
N9A C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
N9A C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
N9A C42B H42D 109.5 . .
N9A C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
N9A C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
N9A C41A H41A 109.5 . .
N9A C41A H41B 109.5 . .
H41A C41A H41B 109.5 . .
N9A C41A H41C 109.5 . .
H41A C41A H41C 109.5 . .
H41B C41A H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.256(5) .
C1 N1 1.327(5) .
C1 C2 1.509(5) .
C2 N2 1.338(5) .
C2 C3 1.385(5) .
C3 C4 1.378(6) .
C3 H3 0.9500 .
C4 C5 1.382(6) .
C4 H4 0.9500 .
C5 C6 1.394(5) .
C5 H5 0.9500 .
C6 N2 1.339(5) .
C6 C7 1.503(5) .
C7 O2 1.235(5) .
C7 N3 1.355(5) .
C8 N4 1.323(5) .
C8 N3 1.350(5) .
C8 S1 1.767(4) .
C9 C10 1.392(6) .
C9 C14 1.402(6) .
C9 S1 1.739(4) .
C10 C11 1.397(7) .
C10 H10 0.9500 .
C11 C12 1.382(7) .
C11 H11 0.9500 .
C12 C13 1.388(6) .
C12 H12 0.9500 .
C13 C14 1.391(6) .
C13 H13 0.9500 .
C14 N4 1.389(5) .
C15 C20 1.398(5) .
C15 C16 1.401(5) .
C15 N1 1.417(5) .
C16 C17 1.392(6) .
C16 H16 0.9500 .
C17 C18 1.381(6) .
C17 H17 0.9500 .
C18 O3 1.380(5) .
C18 C19 1.386(6) .
C19 C20 1.384(6) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C22 N6 1.333(5) .
C22 C23 1.388(5) .
C22 C21 1.512(5) .
C23 C24 1.384(6) .
C23 H23 0.9500 .
C24 C25 1.379(6) .
C24 H24 0.9500 .
C25 C26 1.384(5) .
C25 H25 0.9500 .
C26 N6 1.340(5) .
C26 C27 1.503(5) .
C27 O5 1.239(5) .
C27 N7 1.346(5) .
C28 N8 1.318(5) .
C28 N7 1.349(5) .
C28 S2 1.768(4) .
C29 C30 1.387(6) .
C29 C34 1.394(6) .
C29 S2 1.743(4) .
C30 C31 1.375(7) .
C30 H30 0.9500 .
C31 C32 1.389(7) .
C31 H31 0.9500 .
C32 C33 1.384(6) .
C32 H32 0.9500 .
C33 C34 1.397(6) .
C33 H33 0.9500 .
C34 N8 1.398(5) .
C35 C40 1.397(5) .
C35 N5 1.410(5) .
C35 C36 1.411(5) .
C36 C37 1.394(5) .
C36 H36 0.9500 .
C37 C38 1.379(5) .
C37 H37 0.9500 .
C38 O6 1.374(5) .
C38 C39 1.381(5) .
C39 C40 1.395(5) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C44 N10 1.461(7) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 N10 1.439(8) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 O8 1.226(5) .
C46 N10 1.320(6) .
C46 H46 0.9500 .
C50 O6 1.408(5) .
C50 H04A 0.9800 .
C50 H04B 0.9800 .
C50 H04C 0.9800 .
C51 O3 1.420(6) .
C51 H07A 0.9800 .
C51 H07B 0.9800 .
C51 H07C 0.9800 .
N1 Zn2 2.115(3) .
N2 Zn2 2.051(3) .
N3 Zn2 2.284(3) .
N4 Zn1 2.053(3) .
N5 C21 1.328(5) .
N5 Zn1 2.119(3) .
N6 Zn1 2.054(3) .
N7 Zn1 2.423(3) .
N8 Zn2 2.056(3) .
O1 Na1 2.209(3) .
O7 Zn2 1.921(3) .
O7 Zn1 1.931(3) .
O7 H7A 0.71(5) .
O9 C43A 1.217(6) .
O9 Na1 2.373(3) .
O8 Na1 2.358(3) .
O8 Na1 2.397(3) 2_656
Zn2 Zn1 3.1483(9) .
C21 O4 1.251(4) .
Na1 O10 2.322(4) .
Na1 Na1 3.623(3) 2_656
O10 C47A 1.185(12) .
O10 C47 1.254(9) .
C47 N11 1.339(14) .
C47 H47 0.9500 .
N11 C49 1.39(3) .
N11 C48 1.459(19) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C47A N11A 1.353(19) .
C47A H47A 0.9500 .
N11A C49A 1.38(3) .
N11A C48A 1.43(3) .
C48A H48D 0.9800 .
C48A H48E 0.9800 .
C48A H48F 0.9800 .
C49A H49D 0.9800 .
C49A H49E 0.9800 .
C49A H49F 0.9800 .
N9A C43A 1.311(6) .
N9A C42B 1.43(4) .
N9A C41A 1.436(7) .
N9A C42A 1.462(16) .
C43A H43A 0.9500 .
C42A H42A 0.9800 .
C42A H42B 0.9800 .
C42A H42C 0.9800 .
C42B H42D 0.9800 .
C42B H42E 0.9800 .
C42B H42F 0.9800 .
C41A H41A 0.9800 .
C41A H41B 0.9800 .
C41A H41C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.000 318 80 ' '
