#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:35:51 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/10/7701062.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_7701062
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         'C96 H74 N24 Na2 O14 S8 Zn4, 6(C3 H7 N O)'
_chemical_formula_sum            'C114 H116 N30 Na2 O20 S8 Zn4'
_chemical_formula_weight         2790.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.0
_cell_angle_beta                 90.118(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   16.853(5)
_cell_length_b                   21.374(5)
_cell_length_c                   17.358(5)
_cell_measurement_reflns_used    10595
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.431
_cell_volume                     6253(3)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0193
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34297
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.024
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.425
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         10595
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0574
_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)+(0.0730P)²+26.2538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9296
_reflns_number_total             10595
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02404b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7701061--7701064.cif.'
_cod_database_code               7701062
_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   0.821
_shelx_estimated_absorpt_t_max   0.851
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.0787(3) 0.1004(2) 0.4607(3) 0.0301(10) Uani 1 1 d . . . . .
C2 C 0.0084(3) 0.0925(2) 0.4997(3) 0.0429(13) Uani 1 1 d . . . . .
H2 H -0.024517 0.057328 0.489650 0.051 Uiso 1 1 calc R U . . .
C3 C -0.0135(3) 0.1369(3) 0.5539(3) 0.0517(15) Uani 1 1 d . . . . .
H3 H -0.061811 0.132315 0.581426 0.062 Uiso 1 1 calc R U . . .
C4 C 0.0350(4) 0.1876(3) 0.5676(3) 0.0500(15) Uani 1 1 d . . . . .
H4 H 0.020765 0.218067 0.604928 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1048(3) 0.1935(2) 0.5262(3) 0.0363(11) Uani 1 1 d . . . . .
C6 C 0.1645(3) 0.2454(2) 0.5367(3) 0.0389(12) Uani 1 1 d . . . . .
C7 C 0.2872(3) 0.2810(2) 0.4914(3) 0.0314(10) Uani 1 1 d . . . . .
C8 C 0.4049(3) 0.3193(2) 0.4607(3) 0.0384(11) Uani 1 1 d . . . . .
C9 C 0.4780(3) 0.3236(3) 0.4235(4) 0.0530(15) Uani 1 1 d . . . . .
H9 H 0.493514 0.293507 0.386193 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5275(4) 0.3732(3) 0.4429(5) 0.067(2) Uani 1 1 d . . . . .
H10 H 0.578135 0.376470 0.419393 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5043(5) 0.4178(3) 0.4956(5) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.539443 0.451099 0.507715 0.090 Uiso 1 1 calc R U . . .
C12 C 0.4313(5) 0.4152(3) 0.5313(4) 0.0646(19) Uani 1 1 d . . . . .
H12 H 0.415532 0.446606 0.566795 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3817(4) 0.3654(2) 0.5140(3) 0.0473(14) Uani 1 1 d . . . . .
C14 C 0.1109(3) 0.0547(2) 0.4029(3) 0.0293(10) Uani 1 1 d . . . . .
C15 C 0.2163(2) 0.03348(18) 0.3208(2) 0.0215(8) Uani 1 1 d . . . . .
C16 C 0.3068(2) 0.00309(19) 0.2335(2) 0.0226(9) Uani 1 1 d . . . . .
C17 C 0.3762(3) 0.0036(2) 0.1906(3) 0.0284(10) Uani 1 1 d . . . . .
H17 H 0.417303 0.032686 0.201991 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3846(3) -0.0388(3) 0.1313(3) 0.0398(12) Uani 1 1 d . . . . .
H18 H 0.431937 -0.038715 0.101691 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3250(3) -0.0817(3) 0.1138(3) 0.0441(13) Uani 1 1 d . . . . .
H19 H 0.332182 -0.110350 0.072507 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2557(3) -0.0830(2) 0.1557(3) 0.0378(11) Uani 1 1 d . . . . .
H20 H 0.215050 -0.112327 0.144135 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5453(2) 0.06141(18) 0.3293(2) 0.0200(8) Uani 1 1 d . . . . .
C22 C 0.6225(2) 0.0672(2) 0.3036(2) 0.0264(9) Uani 1 1 d . . . . .
H22 H 0.661310 0.036847 0.317015 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6421(3) 0.1175(2) 0.2581(3) 0.0310(10) Uani 1 1 d . . . . .
H23 H 0.694524 0.121892 0.238903 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5844(3) 0.1623(2) 0.2403(3) 0.0293(10) Uani 1 1 d . . . . .
H24 H 0.596820 0.197409 0.209039 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5088(2) 0.15404(19) 0.2692(2) 0.0218(8) Uani 1 1 d . . . . .
C26 C 0.4420(2) 0.1994(2) 0.2534(2) 0.0259(9) Uani 1 1 d . . . . .
C27 C 0.3084(2) 0.21910(18) 0.2733(2) 0.0214(8) Uani 1 1 d . . . . .
C28 C 0.1828(2) 0.25273(19) 0.2854(2) 0.0235(9) Uani 1 1 d . . . . .
C29 C 0.2079(3) 0.2946(2) 0.2285(2) 0.0275(9) Uani 1 1 d . . . . .
C30 C 0.1050(3) 0.2560(2) 0.3129(3) 0.0291(10) Uani 1 1 d . . . . .
H30 H 0.086819 0.227949 0.351477 0.035 Uiso 1 1 calc R U . . .
C31 C 0.0551(3) 0.3011(2) 0.2827(3) 0.0343(11) Uani 1 1 d . . . . .
H31 H 0.002272 0.304085 0.301256 0.041 Uiso 1 1 calc R U . . .
C32 C 0.0806(3) 0.3423(2) 0.2257(3) 0.0373(11) Uani 1 1 d . . . . .
H32 H 0.044792 0.372481 0.205564 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1570(3) 0.3396(2) 0.1982(3) 0.0346(11) Uani 1 1 d . . . . .
H33 H 0.174635 0.367872 0.159622 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5166(2) 0.00736(18) 0.3775(2) 0.0211(8) Uani 1 1 d . . . . .
C35 C 0.4044(3) -0.03485(18) 0.4381(2) 0.0229(9) Uani 1 1 d . . . . .
C36 C 0.3655(3) -0.1285(2) 0.5095(3) 0.0355(11) Uani 1 1 d . . . . .
C37 C 0.3489(4) -0.1848(3) 0.5482(3) 0.0520(15) Uani 1 1 d . . . . .
H37 H 0.388813 -0.215551 0.555875 0.062 Uiso 1 1 calc R U . . .
C38 C 0.2725(4) -0.1937(3) 0.5745(4) 0.0647(19) Uani 1 1 d . . . . .
H38 H 0.259826 -0.231232 0.601014 0.078 Uiso 1 1 calc R U . . .
C038 C 0.3070(3) -0.0834(2) 0.4987(3) 0.0350(11) Uani 1 1 d . . . . .
C39 C 0.2140(4) -0.1495(3) 0.5633(4) 0.068(2) Uani 1 1 d . . . . .
H39 H 0.161866 -0.157489 0.581497 0.082 Uiso 1 1 calc R U . . .
C40 C 0.2300(3) -0.0939(3) 0.5262(3) 0.0537(16) Uani 1 1 d . . . . .
H40 H 0.189705 -0.063327 0.519433 0.064 Uiso 1 1 calc R U . . .
C41 C 0.2470(3) -0.0401(2) 0.2154(3) 0.0283(9) Uani 1 1 d . . . . .
C48 C 0.3743(4) -0.0134(3) 0.9046(4) 0.0632(17) Uani 1 1 d . . . . .
H48A H 0.429249 0.000571 0.911656 0.095 Uiso 1 1 calc R U . . .
H48B H 0.346624 -0.012169 0.954136 0.095 Uiso 1 1 calc R U . . .
H48C H 0.374090 -0.056337 0.884685 0.095 Uiso 1 1 calc R U . . .
C49 C 0.3792(5) 0.0777(3) 0.8196(4) 0.072(2) Uani 1 1 d . . . . .
H49A H 0.433376 0.077315 0.840116 0.107 Uiso 1 1 calc R U . . .
H49B H 0.380771 0.073564 0.763394 0.107 Uiso 1 1 calc R U . . .
H49C H 0.353236 0.117124 0.833398 0.107 Uiso 1 1 calc R U . . .
C51 C 0.2075(5) 0.1576(4) 1.0080(5) 0.083(2) Uani 1 1 d . . . . .
H51 H 0.199384 0.200152 1.021545 0.099 Uiso 1 1 calc R U . . .
C52 C 0.2081(5) 0.0482(4) 1.0436(6) 0.092(3) Uani 1 1 d . . . . .
H52A H 0.195749 0.022454 1.088776 0.137 Uiso 1 1 calc R U . . .
H52B H 0.173918 0.035759 1.000515 0.137 Uiso 1 1 calc R U . . .
H52C H 0.263786 0.042238 1.029388 0.137 Uiso 1 1 calc R U . . .
C53 C 0.1698(6) 0.1297(4) 1.1401(4) 0.088(2) Uani 1 1 d . . . . .
H53A H 0.163390 0.091193 1.170126 0.132 Uiso 1 1 calc R U . . .
H53B H 0.210331 0.156100 1.164307 0.132 Uiso 1 1 calc R U . . .
H53C H 0.119251 0.152325 1.138461 0.132 Uiso 1 1 calc R U . . .
C54 C 0.4079(4) 0.2219(3) 0.9765(4) 0.0676(18) Uani 1 1 d . . . . .
H54 H 0.363714 0.241328 1.000527 0.081 Uiso 1 1 calc R U . . .
C078 C 0.5114(5) 0.1454(4) 0.9882(5) 0.084(2) Uani 1 1 d . . . . .
H07A H 0.523137 0.108782 1.020172 0.127 Uiso 1 1 calc R U . . .
H07B H 0.508494 0.132870 0.934013 0.127 Uiso 1 1 calc R U . . .
H07C H 0.553370 0.176698 0.994841 0.127 Uiso 1 1 calc R U . . .
C084 C 0.4002(5) 0.1437(4) 1.0760(4) 0.085(2) Uani 1 1 d . . . . .
H08A H 0.431085 0.107303 1.092756 0.128 Uiso 1 1 calc R U . . .
H08B H 0.397325 0.174191 1.118025 0.128 Uiso 1 1 calc R U . . .
H08C H 0.346422 0.130305 1.061913 0.128 Uiso 1 1 calc R U . . .
N3 N 0.1836(2) 0.07061(16) 0.3749(2) 0.0232(7) Uani 1 1 d . . . . .
N2 N 0.1252(2) 0.15057(17) 0.4733(2) 0.0291(8) Uani 1 1 d . . . . .
N1 N 0.2259(2) 0.24022(16) 0.4881(2) 0.0290(8) Uani 1 1 d . . . . .
N5 N 0.3507(2) 0.27201(18) 0.4492(2) 0.0353(9) Uani 1 1 d . . . . .
N4 N 0.28844(19) 0.04353(15) 0.29388(18) 0.0184(7) Uani 1 1 d . . . . .
N6 N 0.43951(19) 0.01096(15) 0.39444(19) 0.0195(7) Uani 1 1 d . . . . .
N7 N 0.49001(19) 0.10417(15) 0.31193(18) 0.0188(7) Uani 1 1 d . . . . .
N8 N 0.3722(2) 0.18167(15) 0.28498(19) 0.0211(7) Uani 1 1 d . . . . .
N9 N 0.2407(2) 0.21009(15) 0.30967(19) 0.0209(7) Uani 1 1 d . . . . .
N10 N 0.3308(2) -0.03008(17) 0.4589(2) 0.0277(8) Uani 1 1 d . . . . .
N13 N 0.3355(3) 0.0265(2) 0.8516(3) 0.0446(11) Uani 1 1 d . . . . .
N14 N 0.4373(3) 0.1716(2) 1.0110(3) 0.0454(11) Uani 1 1 d . . . . .
N15 N 0.1942(4) 0.1140(3) 1.0619(4) 0.0724(16) Uani 1 1 d . . . . .
O2 O 0.0714(2) 0.00829(16) 0.3861(2) 0.0442(9) Uani 1 1 d . . . . .
O1 O 0.1535(3) 0.28603(19) 0.5864(2) 0.0633(12) Uani 1 1 d . . . . .
O3 O 0.56424(18) -0.03443(14) 0.39589(17) 0.0284(7) Uani 1 1 d . . . . .
O4 O 0.45549(19) 0.24660(16) 0.2146(2) 0.0405(9) Uani 1 1 d . . . . .
O7 O 0.33504(16) 0.13166(12) 0.44331(15) 0.0199(6) Uani 1 1 d D . . . .
O9 O 0.4319(3) 0.2457(3) 0.9167(3) 0.0890(19) Uani 1 1 d . . . . .
O10 O 0.2296(4) 0.1458(3) 0.9414(4) 0.0987(18) Uani 1 1 d . . . . .
S2 S 0.16673(6) -0.03003(5) 0.27693(7) 0.0300(3) Uani 1 1 d . . . . .
S1 S 0.28841(10) 0.34829(6) 0.55071(8) 0.0469(4) Uani 1 1 d . . . . .
S3 S 0.30739(7) 0.28227(5) 0.20779(6) 0.0298(3) Uani 1 1 d . . . . .
S4 S 0.45407(7) -0.10366(5) 0.46862(6) 0.0283(3) Uani 1 1 d . . . . .
Zn2 Zn 0.37586(3) 0.09038(2) 0.35173(2) 0.01769(13) Uani 1 1 d . . . . .
Zn1 Zn 0.22911(3) 0.16213(2) 0.41157(3) 0.02126(14) Uani 1 1 d . . . . .
Na Na 0.32476(12) 0.07463(11) 0.55320(12) 0.0492(6) Uani 1 1 d . . . . .
C50 C 0.2602(5) 0.0192(4) 0.8304(5) 0.0695(19) Uani 1 1 d . . . . .
H50 H 0.239548 0.048030 0.793864 0.083 Uiso 1 1 calc R U . . .
O8 O 0.2183(5) -0.0185(5) 0.8522(5) 0.152(3) Uani 1 1 d . . . . .
C62 C 0.0429(6) 0.0861(6) 0.7333(7) 0.0612(10) Uani 0.589(5) 1 d . . P A 1
H62A H 0.034592 0.120162 0.770150 0.092 Uiso 0.589(5) 1 calc R U P A 1
H62B H 0.002401 0.088147 0.692825 0.092 Uiso 0.589(5) 1 calc R U P A 1
H62C H 0.039051 0.045818 0.760108 0.092 Uiso 0.589(5) 1 calc R U P A 1
N11A N 0.1170(5) 0.0917(5) 0.7008(5) 0.0612(10) Uani 0.589(5) 1 d . . P A 1
C61A C 0.1613(6) 0.1478(6) 0.7241(6) 0.0612(10) Uani 0.589(5) 1 d . . P A 1
H61A H 0.213051 0.148091 0.698469 0.092 Uiso 0.589(5) 1 calc R U P A 1
H61B H 0.131381 0.185215 0.709389 0.092 Uiso 0.589(5) 1 calc R U P A 1
H61C H 0.169077 0.147364 0.780091 0.092 Uiso 0.589(5) 1 calc R U P A 1
O5A O 0.2118(4) 0.0590(5) 0.6165(5) 0.0612(10) Uani 0.589(5) 1 d . . P A 1
C60A C 0.1595(8) 0.0566(10) 0.6454(11) 0.0612(10) Uani 0.589(5) 1 d . . P A 1
H60A H 0.130884 0.020053 0.631243 0.073 Uiso 0.589(5) 1 calc R U P A 1
C60 C 0.1443(11) 0.0516(16) 0.6488(16) 0.0612(10) Uani 0.411(5) 1 d . . P A 2
H60 H 0.130933 0.094516 0.643453 0.073 Uiso 0.411(5) 1 calc R U P A 2
C62B C 0.0612(9) 0.0545(9) 0.7471(10) 0.0612(10) Uani 0.411(5) 1 d . . P A 2
H62D H 0.036475 0.024036 0.781749 0.092 Uiso 0.411(5) 1 calc R U P A 2
H62E H 0.093176 0.083983 0.777326 0.092 Uiso 0.411(5) 1 calc R U P A 2
H62F H 0.019841 0.077453 0.719164 0.092 Uiso 0.411(5) 1 calc R U P A 2
N11B N 0.1112(7) 0.0224(7) 0.6931(7) 0.0612(10) Uani 0.411(5) 1 d . . P A 2
C61B C 0.1084(9) -0.0417(8) 0.6974(9) 0.0612(10) Uani 0.411(5) 1 d . . P A 2
H61D H 0.075500 -0.054203 0.741272 0.092 Uiso 0.411(5) 1 calc R U P A 2
H61E H 0.085355 -0.058470 0.649745 0.092 Uiso 0.411(5) 1 calc R U P A 2
H61F H 0.162169 -0.058229 0.704101 0.092 Uiso 0.411(5) 1 calc R U P A 2
O5B O 0.2064(7) 0.0257(7) 0.5998(7) 0.0612(10) Uani 0.411(5) 1 d . . P A 2
O6A O 0.3473(6) 0.1685(4) 0.6308(5) 0.0721(12) Uani 0.682(5) 1 d . . P A 1
C63A C 0.3937(8) 0.2116(5) 0.6355(6) 0.0721(12) Uani 0.682(5) 1 d . . P A 1
H63A H 0.436040 0.212628 0.599444 0.086 Uiso 0.682(5) 1 calc R U P A 1
N14A N 0.3905(6) 0.2579(4) 0.6870(5) 0.0721(12) Uani 0.682(5) 1 d . . P A 1
C65A C 0.3263(7) 0.2608(6) 0.7380(7) 0.0721(12) Uani 0.682(5) 1 d . . P A 1
H65A H 0.332433 0.297093 0.771998 0.108 Uiso 0.682(5) 1 calc R U P A 1
H65B H 0.276772 0.264730 0.708709 0.108 Uiso 0.682(5) 1 calc R U P A 1
H65C H 0.324655 0.222508 0.769102 0.108 Uiso 0.682(5) 1 calc R U P A 1
C64A C 0.4484(7) 0.3081(5) 0.6862(6) 0.0721(12) Uani 0.682(5) 1 d . . P A 1
H64A H 0.436753 0.337566 0.727901 0.108 Uiso 0.682(5) 1 calc R U P A 1
H64B H 0.501637 0.290626 0.693525 0.108 Uiso 0.682(5) 1 calc R U P A 1
H64C H 0.445848 0.329926 0.636631 0.108 Uiso 0.682(5) 1 calc R U P A 1
N14B N 0.3122(10) 0.2177(8) 0.7148(10) 0.0721(12) Uani 0.318(5) 1 d D . P A 2
O6B O 0.2967(11) 0.1434(7) 0.6273(9) 0.0721(12) Uani 0.318(5) 1 d . . P A 2
C64B C 0.2371(13) 0.2070(10) 0.7563(12) 0.0721(12) Uani 0.318(5) 1 d D . P A 2
H64D H 0.232878 0.236787 0.799038 0.108 Uiso 0.318(5) 1 calc R U P A 2
H64E H 0.192383 0.212888 0.720930 0.108 Uiso 0.318(5) 1 calc R U P A 2
H64F H 0.236315 0.164218 0.776597 0.108 Uiso 0.318(5) 1 calc R U P A 2
C65B C 0.3604(16) 0.2678(11) 0.7501(14) 0.0721(12) Uani 0.318(5) 1 d D . P A 2
H65D H 0.331843 0.285616 0.794050 0.108 Uiso 0.318(5) 1 calc R U P A 2
H65E H 0.411092 0.250407 0.767748 0.108 Uiso 0.318(5) 1 calc R U P A 2
H65F H 0.370353 0.300645 0.711911 0.108 Uiso 0.318(5) 1 calc R U P A 2
C63B C 0.3354(17) 0.1836(11) 0.6522(13) 0.0721(12) Uani 0.318(5) 1 d D . P A 2
H63B H 0.384707 0.193046 0.628447 0.086 Uiso 0.318(5) 1 calc R U P A 2
H7 H 0.359(3) 0.1686(13) 0.449(3) 0.029(13) Uiso 1 1 d 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'
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'
Na Na 0.0362 0.0249 '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
N2 C1 C2 121.3(4) . .
N2 C1 C14 114.6(4) . .
C2 C1 C14 124.1(4) . .
C1 C2 C3 118.7(5) . .
C4 C3 C2 119.8(5) . .
C3 C4 C5 119.1(5) . .
N2 C5 C4 120.8(5) . .
N2 C5 C6 114.4(4) . .
C4 C5 C6 124.8(4) . .
O1 C6 N1 127.9(5) . .
O1 C6 C5 119.9(4) . .
N1 C6 C5 112.2(4) . .
N5 C7 N1 120.4(4) . .
N5 C7 S1 115.8(4) . .
N1 C7 S1 123.8(3) . .
N5 C8 C9 124.6(5) . .
N5 C8 C13 115.1(5) . .
C9 C8 C13 120.3(5) . .
C10 C9 C8 117.9(6) . .
C11 C10 C9 121.2(7) . .
C10 C11 C12 121.7(6) . .
C11 C12 C13 118.2(6) . .
C12 C13 C8 120.8(6) . .
C12 C13 S1 129.0(5) . .
C8 C13 S1 110.3(4) . .
O2 C14 N3 127.2(4) . .
O2 C14 C1 119.2(4) . .
N3 C14 C1 113.7(4) . .
N4 C15 N3 121.8(4) . .
N4 C15 S2 114.1(3) . .
N3 C15 S2 124.1(3) . .
C17 C16 N4 125.9(4) . .
C17 C16 C41 119.5(4) . .
N4 C16 C41 114.6(4) . .
C18 C17 C16 118.8(4) . .
C17 C18 C19 121.4(4) . .
C20 C19 C18 120.6(4) . .
C19 C20 C41 118.1(4) . .
N7 C21 C22 121.4(4) . .
N7 C21 C34 115.2(3) . .
C22 C21 C34 123.4(4) . .
C23 C22 C21 118.9(4) . .
C22 C23 C24 119.6(4) . .
C25 C24 C23 118.3(4) . .
N7 C25 C24 121.5(4) . .
N7 C25 C26 115.8(3) . .
C24 C25 C26 122.7(4) . .
O4 C26 N8 127.7(4) . .
O4 C26 C25 119.0(4) . .
N8 C26 C25 113.2(3) . .
N9 C27 N8 122.0(3) . .
N9 C27 S3 114.4(3) . .
N8 C27 S3 123.6(3) . .
C30 C28 C29 119.6(4) . .
C30 C28 N9 125.8(4) . .
C29 C28 N9 114.6(4) . .
C33 C29 C28 121.5(4) . .
C33 C29 S3 128.4(3) . .
C28 C29 S3 110.1(3) . .
C31 C30 C28 118.4(4) . .
C30 C31 C32 121.5(4) . .
C33 C32 C31 120.7(4) . .
C32 C33 C29 118.3(4) . .
O3 C34 N6 127.8(4) . .
O3 C34 C21 119.1(4) . .
N6 C34 C21 113.0(3) . .
N10 C35 N6 120.8(4) . .
N10 C35 S4 115.7(3) . .
N6 C35 S4 123.5(3) . .
C038 C36 C37 121.0(5) . .
C038 C36 S4 110.1(3) . .
C37 C36 S4 128.9(5) . .
C38 C37 C36 117.5(6) . .
C39 C38 C37 121.8(5) . .
C36 C038 N10 115.4(4) . .
C36 C038 C40 120.0(5) . .
N10 C038 C40 124.6(5) . .
C38 C39 C40 121.1(6) . .
C39 C40 C038 118.6(6) . .
C20 C41 C16 121.6(4) . .
C20 C41 S2 128.5(4) . .
C16 C41 S2 109.9(3) . .
O10 C51 N15 124.1(8) . .
O9 C54 N14 126.6(6) . .
C15 N3 C14 118.0(4) . .
C15 N3 Zn1 125.7(3) . .
C14 N3 Zn1 115.7(3) . .
C5 N2 C1 120.3(4) . .
C5 N2 Zn1 119.4(3) . .
C1 N2 Zn1 120.3(3) . .
C6 N1 C7 120.6(4) . .
C6 N1 Zn1 118.5(3) . .
C7 N1 Zn1 120.7(3) . .
C7 N5 C8 110.7(4) . .
C15 N4 C16 111.8(3) . .
C15 N4 Zn2 124.7(3) . .
C16 N4 Zn2 120.8(3) . .
C34 N6 C35 120.1(3) . .
C34 N6 Zn2 117.2(3) . .
C35 N6 Zn2 122.7(3) . .
C25 N7 C21 120.3(3) . .
C25 N7 Zn2 121.4(3) . .
C21 N7 Zn2 118.3(3) . .
C26 N8 C27 117.7(3) . .
C26 N8 Zn2 115.2(3) . .
C27 N8 Zn2 127.1(3) . .
C27 N9 C28 111.4(3) . .
C27 N9 Zn1 124.6(3) . .
C28 N9 Zn1 121.1(2) . .
C35 N10 C038 110.5(4) . .
C35 N10 Na 105.3(3) . .
C038 N10 Na 111.0(3) . .
C50 N13 C48 123.3(6) . .
C50 N13 C49 118.3(6) . .
C48 N13 C49 118.4(5) . .
C54 N14 C084 122.2(6) . .
C54 N14 C078 121.3(6) . .
C084 N14 C078 116.3(6) . .
C51 N15 C53 122.6(7) . .
C51 N15 C52 119.4(7) . .
C53 N15 C52 118.0(7) . .
C34 O3 Na 156.4(3) . 3_656
Zn2 O7 Zn1 104.02(13) . .
Zn2 O7 Na 118.09(14) . .
Zn1 O7 Na 109.91(13) . .
C41 S2 C15 89.6(2) . .
C13 S1 C7 88.1(2) . .
C29 S3 C27 89.42(19) . .
C36 S4 C35 88.2(2) . .
O7 Zn2 N4 111.59(12) . .
O7 Zn2 N7 122.65(12) . .
N4 Zn2 N7 125.20(13) . .
O7 Zn2 N6 104.75(12) . .
N4 Zn2 N6 98.16(13) . .
N7 Zn2 N6 76.27(12) . .
O7 Zn2 N8 91.03(12) . .
N4 Zn2 N8 98.73(13) . .
N7 Zn2 N8 74.39(12) . .
N6 Zn2 N8 150.66(12) . .
O7 Zn2 Zn1 38.36(8) . .
N4 Zn2 Zn1 80.31(9) . .
N7 Zn2 Zn1 141.95(9) . .
N6 Zn2 Zn1 132.68(9) . .
N8 Zn2 Zn1 73.99(8) . .
O7 Zn2 Na 33.61(9) . .
N4 Zn2 Na 104.86(10) . .
N7 Zn2 Na 124.04(10) . .
N6 Zn2 Na 73.23(9) . .
N8 Zn2 Na 124.54(9) . .
Zn1 Zn2 Na 61.93(3) . .
O7 Zn1 N9 108.49(12) . .
O7 Zn1 N2 125.50(13) . .
N9 Zn1 N2 125.96(14) . .
O7 Zn1 N1 96.22(13) . .
N9 Zn1 N1 98.51(14) . .
N2 Zn1 N1 75.45(15) . .
O7 Zn1 N3 95.83(12) . .
N9 Zn1 N3 103.24(13) . .
N2 Zn1 N3 75.41(13) . .
N1 Zn1 N3 150.26(13) . .
O7 Zn1 Zn2 37.62(8) . .
N9 Zn1 Zn2 83.16(9) . .
N2 Zn1 Zn2 142.46(10) . .
N1 Zn1 Zn2 128.21(11) . .
N3 Zn1 Zn2 74.91(9) . .
O7 Zn1 Na 37.81(8) . .
N9 Zn1 Na 146.26(10) . .
N2 Zn1 Na 87.79(11) . .
N1 Zn1 Na 89.61(11) . .
N3 Zn1 Na 83.49(10) . .
Zn2 Zn1 Na 66.50(4) . .
O5A Na O3 117.6(2) . 3_656
O6B Na O7 99.4(5) . .
O5A Na O7 124.2(2) . .
O3 Na O7 118.20(13) 3_656 .
O6B Na O5B 84.6(7) . .
O3 Na O5B 113.3(3) 3_656 .
O7 Na O5B 125.7(3) . .
O5A Na O6A 89.1(4) . .
O3 Na O6A 88.2(2) 3_656 .
O7 Na O6A 90.6(2) . .
O6B Na N10 167.5(6) . .
O5A Na N10 101.7(3) . .
O3 Na N10 83.79(13) 3_656 .
O7 Na N10 86.25(12) . .
O5B Na N10 83.0(3) . .
O6A Na N10 168.7(3) . .
O6B Na C63B 17.8(8) . .
O3 Na C63B 91.4(5) 3_656 .
O7 Na C63B 93.6(6) . .
O5B Na C63B 101.6(7) . .
N10 Na C63B 174.4(6) . .
O6B Na Zn1 87.1(4) . .
O5A Na Zn1 91.9(2) . .
O3 Na Zn1 150.47(11) 3_656 .
O7 Na Zn1 32.27(7) . .
O5B Na Zn1 95.1(3) . .
O6A Na Zn1 91.1(2) . .
N10 Na Zn1 91.96(10) . .
C63B Na Zn1 90.9(5) . .
O6B Na Zn2 127.3(5) . .
O5A Na Zn2 134.1(2) . .
O3 Na Zn2 102.53(10) 3_656 .
O7 Na Zn2 28.31(7) . .
O5B Na Zn2 124.5(3) . .
O6A Na Zn2 114.8(2) . .
N10 Na Zn2 59.74(8) . .
C63B Na Zn2 118.9(6) . .
Zn1 Na Zn2 51.57(3) . .
O8 C50 N13 125.8(8) . .
C62 N11A C60A 133.8(12) . .
C62 N11A C61A 114.8(9) . .
C60A N11A C61A 111.2(10) . .
C60A O5A Na 174.3(15) . .
O5A C60A N11A 139(2) . .
N11B C60 O5B 123(3) . .
C60 N11B C61B 127(2) . .
C60 N11B C62B 118(2) . .
C61B N11B C62B 114.9(13) . .
C60 O5B Na 129.1(13) . .
C63A O6A Na 139.6(9) . .
O6A C63A N14A 125.7(13) . .
C63A N14A C65A 119.2(11) . .
C63A N14A C64A 120.9(11) . .
C65A N14A C64A 119.6(9) . .
C63B N14B C64B 123.6(17) . .
C63B N14B C65B 123.9(17) . .
C64B N14B C65B 112.4(18) . .
C63B O6B Na 130.3(19) . .
O6B C63B N14B 122(2) . .
O6B C63B Na 31.9(11) . .
N14B C63B Na 151.9(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.347(6) .
C1 C2 1.376(6) .
C1 C14 1.502(6) .
C2 C3 1.386(8) .
C3 C4 1.378(8) .
C4 C5 1.385(7) .
C5 N2 1.344(6) .
C5 C6 1.509(7) .
C6 O1 1.238(6) .
C6 N1 1.341(6) .
C7 N5 1.313(6) .
C7 N1 1.352(6) .
C7 S1 1.769(5) .
C8 N5 1.377(6) .
C8 C9 1.395(8) .
C8 C13 1.408(8) .
C9 C10 1.390(9) .
C10 C11 1.378(11) .
C11 C12 1.379(11) .
C12 C13 1.385(8) .
C13 S1 1.737(7) .
C14 O2 1.229(6) .
C14 N3 1.363(5) .
C15 N4 1.321(5) .
C15 N3 1.349(5) .
C15 S2 1.765(4) .
C16 C17 1.388(6) .
C16 N4 1.394(5) .
C16 C41 1.402(6) .
C17 C18 1.380(6) .
C18 C19 1.393(7) .
C19 C20 1.377(7) .
C20 C41 1.392(6) .
C21 N7 1.339(5) .
C21 C22 1.382(6) .
C21 C34 1.506(5) .
C22 C23 1.376(6) .
C23 C24 1.398(7) .
C24 C25 1.381(6) .
C25 N7 1.337(5) .
C25 C26 1.511(6) .
C26 O4 1.234(5) .
C26 N8 1.352(5) .
C27 N9 1.319(5) .
C27 N8 1.356(5) .
C27 S3 1.766(4) .
C28 C30 1.398(6) .
C28 C29 1.399(6) .
C28 N9 1.399(5) .
C29 C33 1.392(6) .
C29 S3 1.736(4) .
C30 C31 1.380(6) .
C31 C32 1.393(7) .
C32 C33 1.375(7) .
C34 O3 1.242(5) .
C34 N6 1.336(5) .
C35 N10 1.297(6) .
C35 N6 1.373(5) .
C35 S4 1.773(4) .
C36 C038 1.391(7) .
C36 C37 1.406(7) .
C36 S4 1.737(5) .
C37 C38 1.381(9) .
C38 C39 1.377(10) .
C038 N10 1.392(6) .
C038 C40 1.401(7) .
C39 C40 1.379(8) .
C41 S2 1.739(4) .
C48 N13 1.414(8) .
C49 N13 1.431(8) .
C51 O10 1.241(10) .
C51 N15 1.340(10) .
C52 N15 1.460(10) .
C53 N15 1.459(10) .
C54 O9 1.226(8) .
C54 N14 1.326(8) .
C078 N14 1.424(8) .
C084 N14 1.422(8) .
N3 Zn1 2.195(3) .
N2 Zn1 2.069(4) .
N1 Zn1 2.134(4) .
N4 Zn2 2.043(3) .
N6 Zn2 2.140(3) .
N7 Zn2 2.067(3) .
N8 Zn2 2.270(3) .
N9 Zn1 2.054(3) .
N10 Na 2.774(5) .
N13 C50 1.330(9) .
O3 Na 2.239(3) 3_656
O7 Zn2 1.945(3) .
O7 Zn1 1.978(3) .
O7 Na 2.271(3) .
Zn2 Zn1 3.0916(9) .
Zn2 Na 3.619(2) .
Zn1 Na 3.482(2) .
Na O6B 2.011(15) .
Na O5A 2.226(7) .
Na O5B 2.394(11) .
Na O6A 2.445(8) .
Na C63B 2.90(2) .
C50 O8 1.137(10) .
C62 N11A 1.376(13) .
N11A C60A 1.42(2) .
N11A C61A 1.468(15) .
O5A C60A 1.016(14) .
C60 N11B 1.14(3) .
C60 O5B 1.46(3) .
C62B N11B 1.44(2) .
N11B C61B 1.37(2) .
O6A C63A 1.213(15) .
C63A N14A 1.334(12) .
N14A C65A 1.402(15) .
N14A C64A 1.449(14) .
N14B C63B 1.366(17) .
N14B C64B 1.47(2) .
N14B C65B 1.48(2) .
O6B C63B 1.16(3) .
