#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:59:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179461 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/58/4335820.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_4335820
loop_
_publ_author_name
'Sergey A. Sapchenko'
'Denis G. Samsonenko'
'Danil N. Dybtsev'
'Vladimir P. Fedin'
_publ_section_title
;
 Hierarchical Guest Exchange and Step-by-Step Activation of a Biporous
 Coordination Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9702
_journal_page_last               9704
_journal_paper_doi               10.1021/ic400940w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural
'(Zn4 (C6 H12 N4)2 (C12 H6 O4)4) . (S4 N4) . 6(C6 H6)'
_chemical_formula_sum            'C96 H84 N12 O16 S4 Zn4'
_chemical_formula_weight         2051.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.846(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2241(3)
_cell_length_b                   31.2482(7)
_cell_length_c                   24.8982(5)
_cell_measurement_reflns_used    8959
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.55
_cell_volume                     9421.6(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8Apex'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75958
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.8444
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         23374
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+3.4780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                15387
_reflns_number_total             23374
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic400940w_si_002_2.cif
_cod_data_source_block           1s_6C6H6
_cod_database_code               4335820
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.61069(3) 0.269427(12) 0.744983(15) 0.01123(9) Uani 1 1 d .
Zn2 Zn 0.41037(3) 0.257011(12) 0.791381(15) 0.01091(9) Uani 1 1 d .
Zn3 Zn 0.20700(3) 0.138347(12) 0.932283(15) 0.01249(9) Uani 1 1 d .
Zn4 Zn 0.30369(3) 0.126743(13) 1.084820(15) 0.01324(9) Uani 1 1 d .
N11 N 0.7472(2) 0.27725(8) 0.70536(10) 0.0114(6) Uani 1 1 d .
N12 N 0.8259(2) 0.31902(9) 0.63665(11) 0.0127(6) Uani 1 1 d .
N13 N 0.8486(2) 0.24131(9) 0.64017(12) 0.0181(6) Uani 1 1 d .
N14 N 0.9470(2) 0.28593(10) 0.71142(12) 0.0201(7) Uani 1 1 d .
C11 C 0.7323(3) 0.31490(11) 0.66884(13) 0.0127(7) Uani 1 1 d .
H11A H 0.7274 0.3411 0.6907 0.015 Uiso 1 1 calc R
H11B H 0.6623 0.3119 0.6439 0.015 Uiso 1 1 calc R
C12 C 0.7569(3) 0.23792(10) 0.67138(13) 0.0153(7) Uani 1 1 d .
H12A H 0.7676 0.2125 0.6953 0.018 Uiso 1 1 calc R
H12B H 0.6874 0.2339 0.6464 0.018 Uiso 1 1 calc R
C13 C 0.8543(3) 0.28231(12) 0.74242(14) 0.0172(7) Uani 1 1 d .
H13A H 0.8508 0.3082 0.7650 0.021 Uiso 1 1 calc R
H13B H 0.8657 0.2573 0.7669 0.021 Uiso 1 1 calc R
C14 C 0.8326(3) 0.27836(11) 0.60503(13) 0.0162(7) Uani 1 1 d .
H14A H 0.7636 0.2747 0.5795 0.019 Uiso 1 1 calc R
H14B H 0.8947 0.2804 0.5834 0.019 Uiso 1 1 calc R
C15 C 0.9502(3) 0.24709(12) 0.67815(15) 0.0232(8) Uani 1 1 d .
H15A H 1.0138 0.2489 0.6575 0.028 Uiso 1 1 calc R
H15B H 0.9614 0.2218 0.7023 0.028 Uiso 1 1 calc R
C16 C 0.9301(3) 0.32305(11) 0.67535(14) 0.0174(7) Uani 1 1 d .
H16A H 0.9935 0.3258 0.6547 0.021 Uiso 1 1 calc R
H16B H 0.9269 0.3493 0.6973 0.021 Uiso 1 1 calc R
N21 N 0.2706(2) 0.24473(9) 0.82728(10) 0.0117(6) Uani 1 1 d .
N22 N 0.1875(2) 0.19608(8) 0.88790(10) 0.0114(6) Uani 1 1 d .
N23 N 0.1538(3) 0.27330(9) 0.89122(12) 0.0209(7) Uani 1 1 d .
N24 N 0.0711(2) 0.23172(10) 0.81324(12) 0.0201(7) Uani 1 1 d .
C21 C 0.2845(3) 0.20506(10) 0.86011(13) 0.0123(7) Uani 1 1 d .
H21A H 0.2964 0.1807 0.8362 0.015 Uiso 1 1 calc R
H21B H 0.3509 0.2078 0.8875 0.015 Uiso 1 1 calc R
C22 C 0.2510(3) 0.28095(11) 0.86427(14) 0.0178(8) Uani 1 1 d .
H22A H 0.3166 0.2845 0.8920 0.021 Uiso 1 1 calc R
H22B H 0.2407 0.3078 0.8430 0.021 Uiso 1 1 calc R
C23 C 0.1684(3) 0.23982(12) 0.78675(14) 0.0180(8) Uani 1 1 d .
H23A H 0.1567 0.2662 0.7647 0.022 Uiso 1 1 calc R
H23B H 0.1787 0.2158 0.7620 0.022 Uiso 1 1 calc R
C24 C 0.1709(3) 0.23387(11) 0.92300(14) 0.0193(8) Uani 1 1 d .
H24A H 0.1061 0.2287 0.9420 0.023 Uiso 1 1 calc R
H24B H 0.2365 0.2373 0.9508 0.023 Uiso 1 1 calc R
C25 C 0.0575(3) 0.26730(12) 0.84944(16) 0.0248(9) Uani 1 1 d .
H25A H -0.0088 0.2622 0.8674 0.030 Uiso 1 1 calc R
H25B H 0.0450 0.2939 0.8278 0.030 Uiso 1 1 calc R
C26 C 0.0882(3) 0.19268(11) 0.84522(14) 0.0184(8) Uani 1 1 d .
H26A H 0.0983 0.1683 0.8209 0.022 Uiso 1 1 calc R
H26B H 0.0219 0.1869 0.8629 0.022 Uiso 1 1 calc R
O11 O 0.5461(2) 0.32840(7) 0.73886(10) 0.0209(6) Uani 1 1 d .
O12 O 0.4061(2) 0.32284(7) 0.78776(10) 0.0212(6) Uani 1 1 d .
C101 C 0.4648(3) 0.34344(11) 0.75851(14) 0.0171(7) Uani 1 1 d .
C102 C 0.4349(3) 0.38908(11) 0.74566(14) 0.0179(8) Uani 1 1 d .
C103 C 0.3418(3) 0.40810(12) 0.76444(16) 0.0271(9) Uani 1 1 d .
H103 H 0.3002 0.3921 0.7870 0.033 Uiso 1 1 calc R
C104 C 0.3113(3) 0.44915(12) 0.75037(16) 0.0285(9) Uani 1 1 d .
H104 H 0.2501 0.4617 0.7642 0.034 Uiso 1 1 calc R
C105 C 0.3702(3) 0.47321(11) 0.71535(15) 0.0205(8) Uani 1 1 d .
C106 C 0.4636(3) 0.45439(11) 0.69626(14) 0.0169(7) Uani 1 1 d .
C107 C 0.4950(3) 0.41210(11) 0.71262(14) 0.0174(7) Uani 1 1 d .
H107 H 0.5581 0.3995 0.7006 0.021 Uiso 1 1 calc R
C108 C 0.3380(3) 0.51491(11) 0.69783(14) 0.0209(8) Uani 1 1 d .
H108 H 0.2771 0.5282 0.7111 0.025 Uiso 1 1 calc R
C109 C 0.3936(3) 0.53663(11) 0.66177(15) 0.0195(8) Uani 1 1 d .
C110 C 0.4866(3) 0.51793(12) 0.64320(15) 0.0231(8) Uani 1 1 d .
H110 H 0.5252 0.5331 0.6186 0.028 Uiso 1 1 calc R
C111 C 0.5214(3) 0.47791(11) 0.66059(15) 0.0205(8) Uani 1 1 d .
H111 H 0.5852 0.4659 0.6485 0.025 Uiso 1 1 calc R
C112 C 0.3486(3) 0.57856(11) 0.63876(15) 0.0195(8) Uani 1 1 d .
O13 O 0.2754(2) 0.59795(8) 0.65853(11) 0.0261(6) Uani 1 1 d .
O14 O 0.3894(2) 0.59228(8) 0.59651(10) 0.0258(6) Uani 1 1 d .
O21 O 0.6273(2) 0.20606(8) 0.76099(10) 0.0220(6) Uani 1 1 d .
O22 O 0.4590(2) 0.19435(8) 0.78359(10) 0.0210(6) Uani 1 1 d .
C201 C 0.5529(3) 0.18220(11) 0.77518(13) 0.0166(7) Uani 1 1 d .
C202 C 0.5818(3) 0.13612(11) 0.78354(14) 0.0182(8) Uani 1 1 d .
C203 C 0.6866(3) 0.12095(12) 0.77391(16) 0.0256(9) Uani 1 1 d .
H203 H 0.7373 0.1401 0.7609 0.031 Uiso 1 1 calc R
C204 C 0.7159(3) 0.07915(12) 0.78305(16) 0.0279(9) Uani 1 1 d .
H204 H 0.7865 0.0696 0.7763 0.034 Uiso 1 1 calc R
C205 C 0.6425(3) 0.04996(11) 0.80241(14) 0.0193(8) Uani 1 1 d .
C206 C 0.5367(3) 0.06482(11) 0.81266(13) 0.0164(7) Uani 1 1 d .
C207 C 0.5089(3) 0.10824(11) 0.80229(13) 0.0158(7) Uani 1 1 d .
H207 H 0.4383 0.1183 0.8084 0.019 Uiso 1 1 calc R
C208 C 0.6702(3) 0.00651(12) 0.81361(15) 0.0230(8) Uani 1 1 d .
H208 H 0.7391 -0.0042 0.8059 0.028 Uiso 1 1 calc R
C209 C 0.5989(3) -0.02048(12) 0.83546(15) 0.0224(8) Uani 1 1 d .
C210 C 0.4953(3) -0.00532(12) 0.84561(16) 0.0255(9) Uani 1 1 d .
H210 H 0.4460 -0.0241 0.8603 0.031 Uiso 1 1 calc R
C211 C 0.4651(3) 0.03604(11) 0.83456(15) 0.0218(8) Uani 1 1 d .
H211 H 0.3948 0.0457 0.8417 0.026 Uiso 1 1 calc R
C212 C 0.6387(3) -0.06418(12) 0.85442(15) 0.0242(9) Uani 1 1 d .
O23 O 0.5830(2) -0.08344(8) 0.88652(11) 0.0314(7) Uani 1 1 d .
O24 O 0.7252(2) -0.07941(9) 0.84198(13) 0.0373(7) Uani 1 1 d .
O31 O 0.6696(2) 0.27969(9) 0.82442(9) 0.0234(6) Uani 1 1 d .
O32 O 0.5190(2) 0.25982(8) 0.86045(9) 0.0201(6) Uani 1 1 d .
C301 C 0.6198(3) 0.27007(11) 0.86378(13) 0.0161(7) Uani 1 1 d .
C302 C 0.6871(3) 0.26980(11) 0.91933(13) 0.0165(7) Uani 1 1 d .
C303 C 0.8011(3) 0.27953(13) 0.92478(14) 0.0235(9) Uani 1 1 d .
H303 H 0.8336 0.2874 0.8937 0.028 Uiso 1 1 calc R
C304 C 0.8648(3) 0.27779(13) 0.97409(14) 0.0272(9) Uani 1 1 d .
H304 H 0.9411 0.2845 0.9770 0.033 Uiso 1 1 calc R
C305 C 0.8182(3) 0.26602(11) 1.02115(14) 0.0166(7) Uani 1 1 d .
C306 C 0.7032(3) 0.25711(11) 1.01584(13) 0.0156(7) Uani 1 1 d .
C307 C 0.6398(3) 0.25905(11) 0.96417(13) 0.0179(7) Uani 1 1 d .
H307 H 0.5631 0.2528 0.9605 0.022 Uiso 1 1 calc R
C308 C 0.8824(3) 0.26219(12) 1.07312(13) 0.0190(8) Uani 1 1 d .
H308 H 0.9596 0.2674 1.0769 0.023 Uiso 1 1 calc R
C309 C 0.8347(3) 0.25118(11) 1.11763(13) 0.0150(7) Uani 1 1 d .
C310 C 0.7203(3) 0.24303(13) 1.11212(14) 0.0229(8) Uani 1 1 d .
H310 H 0.6872 0.2353 1.1431 0.027 Uiso 1 1 calc R
C311 C 0.6563(3) 0.24606(13) 1.06269(13) 0.0214(8) Uani 1 1 d .
H311 H 0.5793 0.2406 1.0599 0.026 Uiso 1 1 calc R
C312 C 0.9024(3) 0.24637(11) 1.17203(13) 0.0165(7) Uani 1 1 d .
O33 O 0.8485(2) 0.24303(8) 1.21172(9) 0.0203(6) Uani 1 1 d .
O34 O 1.00571(19) 0.24614(8) 1.17499(9) 0.0188(5) Uani 1 1 d .
O41 O 0.36678(19) 0.13738(8) 0.94358(9) 0.0171(5) Uani 1 1 d .
O42 O 0.39145(19) 0.15361(7) 1.03176(9) 0.0161(5) Uani 1 1 d .
C401 C 0.4270(3) 0.14530(10) 0.98787(13) 0.0128(7) Uani 1 1 d .
C402 C 0.5483(3) 0.14557(11) 0.98666(13) 0.0137(7) Uani 1 1 d .
C403 C 0.5898(3) 0.14868(12) 0.93612(15) 0.0207(8) Uani 1 1 d .
H403 H 0.5403 0.1497 0.9032 0.025 Uiso 1 1 calc R
C404 C 0.7012(3) 0.15020(12) 0.93510(14) 0.0211(8) Uani 1 1 d .
H404 H 0.7286 0.1528 0.9014 0.025 Uiso 1 1 calc R
C405 C 0.7760(3) 0.14793(11) 0.98343(13) 0.0153(7) Uani 1 1 d .
C406 C 0.7347(3) 0.14332(12) 1.03380(13) 0.0171(7) Uani 1 1 d .
C407 C 0.6189(3) 0.14266(11) 1.03400(14) 0.0180(7) Uani 1 1 d .
H407 H 0.5900 0.1402 1.0674 0.022 Uiso 1 1 calc R
C408 C 0.8918(3) 0.14912(11) 0.98341(14) 0.0168(7) Uani 1 1 d .
H408 H 0.9207 0.1527 0.9502 0.020 Uiso 1 1 calc R
C409 C 0.9626(3) 0.14510(11) 1.03076(14) 0.0144(7) Uani 1 1 d .
C410 C 0.9207(3) 0.13987(12) 1.08089(14) 0.0214(8) Uani 1 1 d .
H410 H 0.9702 0.1367 1.1135 0.026 Uiso 1 1 calc R
C411 C 0.8105(3) 0.13933(13) 1.08213(14) 0.0230(8) Uani 1 1 d .
H411 H 0.7833 0.1362 1.1159 0.028 Uiso 1 1 calc R
C412 C 1.0836(3) 0.14533(10) 1.02977(13) 0.0123(7) Uani 1 1 d .
O43 O 1.14290(19) 0.13131(8) 1.07134(9) 0.0165(5) Uani 1 1 d .
O44 O 1.12068(19) 0.15950(7) 0.98825(9) 0.0163(5) Uani 1 1 d .
S1 S 0.15379(10) 0.03542(4) 1.00797(5) 0.0388(3) Uani 1 1 d .
N1 N 0.2621(3) 0.06570(11) 1.01111(15) 0.0338(9) Uani 1 1 d .
S2 S 0.37421(11) 0.03874(4) 1.00486(6) 0.0444(3) Uani 1 1 d .
S3 S 0.24034(16) -0.01713(4) 0.94376(5) 0.0659(5) Uani 1 1 d .
N3 N 0.2698(5) -0.04934(13) 0.99439(17) 0.0712(16) Uani 1 1 d .
S4 S 0.29240(13) -0.02677(4) 1.05220(5) 0.0508(4) Uani 1 1 d .
N4 N 0.1820(4) 0.00109(13) 1.05657(15) 0.0475(11) Uani 1 1 d .
N2 N 0.3471(5) 0.01433(14) 0.94740(17) 0.0701(16) Uani 1 1 d .
C11B C 0.4187(5) 0.02082(19) 0.6749(2) 0.0614(16) Uani 1 1 d .
H11C H 0.4828 0.0252 0.7005 0.074 Uiso 1 1 calc R
C12B C 0.3228(5) 0.04268(19) 0.6807(2) 0.0602(16) Uani 1 1 d .
H12C H 0.3216 0.0624 0.7097 0.072 Uiso 1 1 calc R
C13B C 0.2299(5) 0.03588(18) 0.6447(2) 0.0602(15) Uani 1 1 d .
H13C H 0.1637 0.0507 0.6487 0.072 Uiso 1 1 calc R
C14B C 0.2322(5) 0.0075(2) 0.6027(3) 0.0749(19) Uani 1 1 d .
H14C H 0.1670 0.0023 0.5782 0.090 Uiso 1 1 calc R
C15B C 0.3290(6) -0.01358(19) 0.5960(3) 0.081(2) Uani 1 1 d .
H15C H 0.3311 -0.0325 0.5662 0.097 Uiso 1 1 calc R
C16B C 0.4229(5) -0.00684(19) 0.6331(3) 0.0704(18) Uani 1 1 d .
H16C H 0.4895 -0.0214 0.6293 0.084 Uiso 1 1 calc R
C21B C 0.5779(5) 0.48740(19) 0.8459(2) 0.0652(17) Uani 1 1 d .
H21C H 0.5087 0.4782 0.8275 0.078 Uiso 1 1 calc R
C22B C 0.6033(6) 0.4810(2) 0.9002(3) 0.0779(19) Uani 1 1 d .
H22C H 0.5534 0.4661 0.9195 0.093 Uiso 1 1 calc R
C23B C 0.7027(7) 0.4965(3) 0.9275(3) 0.093(2) Uani 1 1 d .
H23C H 0.7211 0.4925 0.9655 0.112 Uiso 1 1 calc R
C24B C 0.7752(6) 0.5181(2) 0.8972(3) 0.086(2) Uani 1 1 d .
H24C H 0.8419 0.5302 0.9149 0.104 Uiso 1 1 calc R
C25B C 0.7493(6) 0.5215(2) 0.8433(3) 0.085(2) Uani 1 1 d .
H25C H 0.8001 0.5343 0.8225 0.102 Uiso 1 1 calc R
C26B C 0.6509(6) 0.5067(2) 0.8184(3) 0.0747(19) Uani 1 1 d .
H26C H 0.6332 0.5102 0.7803 0.090 Uiso 1 1 calc R
C31B C 0.5275(8) 0.6399(2) 0.8694(3) 0.093(3) Uani 1 1 d .
H31B H 0.5842 0.6432 0.8992 0.112 Uiso 1 1 calc R
C32B C 0.4233(8) 0.65537(19) 0.8721(3) 0.085(3) Uani 1 1 d .
H32B H 0.4078 0.6693 0.9041 0.102 Uiso 1 1 calc R
C33B C 0.3401(6) 0.65076(18) 0.8283(3) 0.078(2) Uani 1 1 d .
H33B H 0.2681 0.6616 0.8302 0.093 Uiso 1 1 calc R
C34B C 0.3637(6) 0.63013(19) 0.7820(2) 0.0687(19) Uani 1 1 d .
H34B H 0.3082 0.6265 0.7517 0.082 Uiso 1 1 calc R
C35B C 0.4680(7) 0.6151(2) 0.7808(2) 0.080(2) Uani 1 1 d .
H35B H 0.4848 0.6009 0.7492 0.096 Uiso 1 1 calc R
C36B C 0.5485(7) 0.6199(2) 0.8237(3) 0.090(2) Uani 1 1 d .
H36B H 0.6204 0.6091 0.8216 0.108 Uiso 1 1 calc R
C41B C 0.9638(7) 0.4070(2) 0.7855(3) 0.0767(18) Uani 1 1 d U
H41B H 0.9909 0.4166 0.7536 0.092 Uiso 1 1 calc R
C42B C 1.0329(7) 0.3874(2) 0.8257(3) 0.090(2) Uani 1 1 d U
H42B H 1.1079 0.3827 0.8213 0.108 Uiso 1 1 calc R
C43B C 0.9946(8) 0.3746(2) 0.8726(3) 0.099(2) Uani 1 1 d U
H43B H 1.0437 0.3616 0.9008 0.118 Uiso 1 1 calc R
C44B C 0.8872(8) 0.3804(2) 0.8786(3) 0.099(2) Uani 1 1 d U
H44B H 0.8606 0.3712 0.9108 0.119 Uiso 1 1 calc R
C45B C 0.8158(8) 0.3998(2) 0.8375(3) 0.102(2) Uani 1 1 d U
H45B H 0.7404 0.4040 0.8415 0.122 Uiso 1 1 calc R
C46B C 0.8550(7) 0.4126(2) 0.7914(3) 0.087(2) Uani 1 1 d U
H46B H 0.8062 0.4255 0.7631 0.105 Uiso 1 1 calc R
C51B C 0.4956(7) 0.4181(2) 1.0137(3) 0.083(2) Uani 1 1 d .
H51B H 0.4972 0.4363 1.0444 0.100 Uiso 1 1 calc R
C52B C 0.5880(7) 0.3992(2) 1.0043(3) 0.088(2) Uani 1 1 d .
H52B H 0.6539 0.4026 1.0290 0.106 Uiso 1 1 calc R
C53B C 0.5878(9) 0.3746(2) 0.9590(4) 0.111(3) Uani 1 1 d .
H53B H 0.6539 0.3613 0.9515 0.134 Uiso 1 1 calc R
C54B C 0.4877(10) 0.3691(3) 0.9230(4) 0.122(4) Uani 1 1 d .
H54B H 0.4857 0.3523 0.8910 0.146 Uiso 1 1 calc R
C55B C 0.3967(8) 0.3883(3) 0.9356(4) 0.112(3) Uani 1 1 d .
H55B H 0.3288 0.3850 0.9124 0.134 Uiso 1 1 calc R
C56B C 0.4000(7) 0.4124(2) 0.9812(4) 0.095(2) Uani 1 1 d .
H56B H 0.3344 0.4253 0.9900 0.114 Uiso 1 1 calc R
C61B C 0.5824(7) 0.1451(2) 0.6209(3) 0.099(2) Uani 1 1 d U
H61B H 0.6085 0.1586 0.6544 0.118 Uiso 1 1 calc R
C62B C 0.6421(7) 0.1495(3) 0.5797(3) 0.101(2) Uani 1 1 d U
H62B H 0.7081 0.1660 0.5842 0.122 Uiso 1 1 calc R
C63B C 0.6074(8) 0.1305(3) 0.5322(4) 0.123(3) Uani 1 1 d U
H63B H 0.6479 0.1341 0.5025 0.147 Uiso 1 1 calc R
C64B C 0.5117(9) 0.1056(3) 0.5261(4) 0.128(3) Uani 1 1 d U
H64B H 0.4883 0.0905 0.4935 0.154 Uiso 1 1 calc R
C65B C 0.4528(8) 0.1038(3) 0.5694(4) 0.130(3) Uani 1 1 d U
H65B H 0.3848 0.0886 0.5658 0.156 Uiso 1 1 calc R
C66B C 0.4904(8) 0.1233(3) 0.6172(4) 0.115(2) Uani 1 1 d U
H66B H 0.4506 0.1211 0.6473 0.138 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N11 Zn1 Zn2 175.19(7) . . ?
N11 Zn1 O34 94.24(10) . 4_565 yes
O11 Zn1 Zn2 78.81(7) . . ?
O11 Zn1 N11 100.99(10) . . yes
O11 Zn1 O21 160.55(10) . . yes
O11 Zn1 O31 90.72(10) . . yes
O11 Zn1 O34 87.68(10) . 4_565 yes
O21 Zn1 Zn2 81.77(7) . . ?
O21 Zn1 N11 98.28(10) . . yes
O21 Zn1 O31 87.14(10) . . yes
O21 Zn1 O34 88.28(10) . 4_565 yes
O31 Zn1 Zn2 80.71(7) . . ?
O31 Zn1 N11 104.10(10) . . yes
O31 Zn1 O34 161.56(10) . 4_565 yes
O34 Zn1 Zn2 80.96(7) 4_565 . ?
N21 Zn2 Zn1 176.42(8) . . ?
O12 Zn2 Zn1 82.28(7) . . ?
O12 Zn2 N21 100.74(10) . . yes
O12 Zn2 O22 161.79(10) . . yes
O22 Zn2 Zn1 79.53(7) . . ?
O22 Zn2 N21 97.47(10) . . yes
O32 Zn2 Zn1 80.77(7) . . ?
O32 Zn2 N21 97.22(10) . . yes
O32 Zn2 O12 90.21(10) . . yes
O32 Zn2 O22 87.55(10) . . yes
O33 Zn2 Zn1 80.27(7) 4_565 . ?
O33 Zn2 N21 101.71(10) 4_565 . yes
O33 Zn2 O12 87.36(10) 4_565 . yes
O33 Zn2 O22 88.91(10) 4_565 . yes
O33 Zn2 O32 161.04(10) 4_565 . yes
N22 Zn3 C112 104.92(11) . 2_546 ?
O14 Zn3 N22 114.97(11) 2_546 . yes
O14 Zn3 C112 28.76(11) 2_546 2_546 ?
O14 Zn3 O41 126.42(11) 2_546 . yes
O14 Zn3 O44 98.84(11) 2_546 1_455 yes
O41 Zn3 N22 97.40(10) . . yes
O41 Zn3 C112 104.65(11) . 2_546 ?
O41 Zn3 O44 121.94(10) . 1_455 yes
O44 Zn3 N22 92.89(10) 1_455 . yes
O44 Zn3 C112 127.30(11) 1_455 2_546 ?
N12 Zn4 C212 104.65(11) 4_566 3_657 ?
N12 Zn4 O24 92.87(10) 4_566 3_657 yes
O23 Zn4 N12 107.38(11) 3_657 4_566 yes
O23 Zn4 C212 30.04(12) 3_657 3_657 ?
O23 Zn4 O24 58.68(10) 3_657 3_657 yes
O24 Zn4 C212 28.99(11) 3_657 3_657 ?
O42 Zn4 N12 91.76(10) . 4_566 yes
O42 Zn4 C212 126.42(12) . 3_657 ?
O42 Zn4 O23 96.43(11) . 3_657 yes
O42 Zn4 O24 154.89(10) . 3_657 yes
O43 Zn4 N12 95.06(10) 1_455 4_566 yes
O43 Zn4 C212 110.66(12) 1_455 3_657 ?
O43 Zn4 O23 138.02(11) 1_455 3_657 yes
O43 Zn4 O24 85.82(10) 1_455 3_657 yes
O43 Zn4 O42 118.32(10) 1_455 . yes
C11 N11 Zn1 110.32(19) . . ?
C11 N11 C12 108.4(2) . . ?
C11 N11 C13 108.4(2) . . ?
C12 N11 Zn1 107.59(19) . . ?
C13 N11 Zn1 114.3(2) . . ?
C13 N11 C12 107.6(3) . . ?
C11 N12 Zn4 110.60(19) . 4_665 ?
C11 N12 C14 108.0(2) . . ?
C11 N12 C16 108.1(2) . . ?
C14 N12 Zn4 111.58(19) . 4_665 ?
C16 N12 Zn4 110.6(2) . 4_665 ?
C16 N12 C14 107.9(3) . . ?
C12 N13 C15 108.2(3) . . ?
C14 N13 C12 109.3(3) . . ?
C14 N13 C15 108.9(3) . . ?
C13 N14 C15 108.4(3) . . ?
C13 N14 C16 109.3(3) . . ?
C16 N14 C15 108.7(3) . . ?
N11 C11 N12 111.1(3) . . ?
N11 C11 H11A 109.4 . . ?
N11 C11 H11B 109.4 . . ?
N12 C11 H11A 109.4 . . ?
N12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 H12A 109.3 . . ?
N11 C12 H12B 109.3 . . ?
N13 C12 N11 111.5(3) . . ?
N13 C12 H12A 109.3 . . ?
N13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N11 C13 H13A 109.4 . . ?
N11 C13 H13B 109.4 . . ?
N14 C13 N11 111.0(3) . . ?
N14 C13 H13A 109.4 . . ?
N14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N12 C14 H14A 109.3 . . ?
N12 C14 H14B 109.3 . . ?
N13 C14 N12 111.8(3) . . ?
N13 C14 H14A 109.3 . . ?
N13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N13 C15 N14 112.3(3) . . ?
N13 C15 H15A 109.1 . . ?
N13 C15 H15B 109.1 . . ?
N14 C15 H15A 109.1 . . ?
N14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N12 C16 H16A 109.3 . . ?
N12 C16 H16B 109.3 . . ?
N14 C16 N12 111.4(3) . . ?
N14 C16 H16A 109.3 . . ?
N14 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C21 N21 Zn2 110.73(19) . . ?
C21 N21 C22 108.0(2) . . ?
C21 N21 C23 107.9(3) . . ?
C22 N21 Zn2 109.6(2) . . ?
C22 N21 C23 107.6(3) . . ?
C23 N21 Zn2 112.9(2) . . ?
C21 N22 Zn3 111.51(19) . . ?
C21 N22 C24 107.7(3) . . ?
C21 N22 C26 107.7(2) . . ?
C24 N22 Zn3 112.48(19) . . ?
C24 N22 C26 107.9(3) . . ?
C26 N22 Zn3 109.39(19) . . ?
C22 N23 C24 108.7(3) . . ?
C22 N23 C25 108.6(3) . . ?
C24 N23 C25 108.4(3) . . ?
C25 N24 C23 108.5(3) . . ?
C25 N24 C26 108.8(3) . . ?
C26 N24 C23 109.1(3) . . ?
N21 C21 H21A 109.2 . . ?
N21 C21 H21B 109.2 . . ?
N22 C21 N21 112.2(3) . . ?
N22 C21 H21A 109.2 . . ?
N22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N21 C22 H22A 109.3 . . ?
N21 C22 H22B 109.3 . . ?
N23 C22 N21 111.5(3) . . ?
N23 C22 H22A 109.3 . . ?
N23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
N21 C23 H23A 109.3 . . ?
N21 C23 H23B 109.3 . . ?
N24 C23 N21 111.6(3) . . ?
N24 C23 H23A 109.3 . . ?
N24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N22 C24 H24A 109.3 . . ?
N22 C24 H24B 109.3 . . ?
N23 C24 N22 111.6(3) . . ?
N23 C24 H24A 109.3 . . ?
N23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N23 C25 H25A 109.0 . . ?
N23 C25 H25B 109.0 . . ?
N24 C25 N23 112.7(3) . . ?
N24 C25 H25A 109.0 . . ?
N24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N22 C26 H26A 109.3 . . ?
N22 C26 H26B 109.3 . . ?
N24 C26 N22 111.6(3) . . ?
N24 C26 H26A 109.3 . . ?
N24 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C101 O11 Zn1 129.7(2) . . ?
C101 O12 Zn2 121.3(2) . . ?
O11 C101 O12 125.1(3) . . ?
O11 C101 C102 117.1(3) . . ?
O12 C101 C102 117.8(3) . . ?
C103 C102 C101 120.8(3) . . ?
C107 C102 C101 119.4(3) . . ?
C107 C102 C103 119.7(3) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 C102 120.7(3) . . ?
C104 C103 H103 119.6 . . ?
C103 C104 H104 119.6 . . ?
C103 C104 C105 120.7(4) . . ?
C105 C104 H104 119.6 . . ?
C104 C105 C106 118.9(3) . . ?
C108 C105 C104 122.4(3) . . ?
C108 C105 C106 118.7(3) . . ?
C107 C106 C105 119.1(3) . . ?
C111 C106 C105 119.2(3) . . ?
C111 C106 C107 121.7(3) . . ?
C102 C107 C106 120.8(3) . . ?
C102 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C105 C108 H108 119.5 . . ?
C109 C108 C105 121.0(3) . . ?
C109 C108 H108 119.5 . . ?
C108 C109 C110 120.1(3) . . ?
C108 C109 C112 119.3(3) . . ?
C110 C109 C112 120.3(3) . . ?
C109 C110 H110 119.9 . . ?
C111 C110 C109 120.2(3) . . ?
C111 C110 H110 119.9 . . ?
C106 C111 H111 119.6 . . ?
C110 C111 C106 120.8(3) . . ?
C110 C111 H111 119.6 . . ?
C109 C112 Zn3 159.0(3) . 2_556 ?
O13 C112 Zn3 77.4(2) . 2_556 ?
O13 C112 C109 121.5(3) . . ?
O13 C112 O14 122.7(3) . . ?
O14 C112 Zn3 45.88(16) . 2_556 ?
O14 C112 C109 115.9(3) . . ?
C112 O14 Zn3 105.4(2) . 2_556 ?
C201 O21 Zn1 125.2(2) . . ?
C201 O22 Zn2 125.8(2) . . ?
O21 C201 C202 116.3(3) . . ?
O22 C201 O21 125.4(3) . . ?
O22 C201 C202 118.3(3) . . ?
C203 C202 C201 120.1(3) . . ?
C207 C202 C201 120.5(3) . . ?
C207 C202 C203 119.3(3) . . ?
C202 C203 H203 119.5 . . ?
C204 C203 C202 120.9(4) . . ?
C204 C203 H203 119.5 . . ?
C203 C204 H204 119.6 . . ?
C203 C204 C205 120.8(4) . . ?
C205 C204 H204 119.6 . . ?
C204 C205 C206 119.0(3) . . ?
C204 C205 C208 122.8(3) . . ?
C208 C205 C206 118.3(3) . . ?
C207 C206 C205 118.7(3) . . ?
C207 C206 C211 122.2(3) . . ?
C211 C206 C205 119.0(3) . . ?
C202 C207 C206 121.3(3) . . ?
C202 C207 H207 119.4 . . ?
C206 C207 H207 119.4 . . ?
C205 C208 H208 119.4 . . ?
C209 C208 C205 121.2(3) . . ?
C209 C208 H208 119.4 . . ?
C208 C209 C210 119.9(3) . . ?
C208 C209 C212 119.0(3) . . ?
C210 C209 C212 120.7(3) . . ?
C209 C210 H210 119.7 . . ?
C211 C210 C209 120.6(4) . . ?
C211 C210 H210 119.7 . . ?
C206 C211 H211 119.5 . . ?
C210 C211 C206 121.0(3) . . ?
C210 C211 H211 119.5 . . ?
C209 C212 Zn4 161.3(3) . 3_657 ?
O23 C212 Zn4 51.92(18) . 3_657 ?
O23 C212 C209 116.7(4) . . ?
O24 C212 Zn4 70.9(2) . 3_657 ?
O24 C212 C209 121.5(4) . . ?
O24 C212 O23 121.7(4) . . ?
C212 O23 Zn4 98.0(2) . 3_657 ?
C212 O24 Zn4 80.1(2) . 3_657 ?
C301 O31 Zn1 125.1(2) . . ?
C301 O32 Zn2 125.9(2) . . ?
O31 C301 O32 125.4(3) . . ?
O31 C301 C302 117.0(3) . . ?
O32 C301 C302 117.5(3) . . ?
C303 C302 C301 119.5(3) . . ?
C307 C302 C301 120.8(3) . . ?
C307 C302 C303 119.7(3) . . ?
C302 C303 H303 119.6 . . ?
C304 C303 C302 120.8(3) . . ?
C304 C303 H303 119.6 . . ?
C303 C304 H304 119.7 . . ?
C303 C304 C305 120.7(4) . . ?
C305 C304 H304 119.7 . . ?
C304 C305 C306 118.5(3) . . ?
C304 C305 C308 122.6(3) . . ?
C306 C305 C308 118.9(3) . . ?
C307 C306 C305 119.3(3) . . ?
C307 C306 C311 122.0(3) . . ?
C311 C306 C305 118.6(3) . . ?
C302 C307 C306 121.0(3) . . ?
C302 C307 H307 119.5 . . ?
C306 C307 H307 119.5 . . ?
C305 C308 H308 119.5 . . ?
C309 C308 C305 121.0(3) . . ?
C309 C308 H308 119.5 . . ?
C308 C309 C310 119.6(3) . . ?
C308 C309 C312 121.1(3) . . ?
C310 C309 C312 119.2(3) . . ?
C309 C310 H310 119.6 . . ?
C311 C310 C309 120.8(3) . . ?
C311 C310 H310 119.6 . . ?
C306 C311 H311 119.5 . . ?
C310 C311 C306 120.9(3) . . ?
C310 C311 H311 119.5 . . ?
O33 C312 C309 115.7(3) . . ?
O34 C312 C309 118.8(3) . . ?
O34 C312 O33 125.5(3) . . ?
C312 O33 Zn2 127.0(2) . 4_666 ?
C312 O34 Zn1 123.5(2) . 4_666 ?
C401 O41 Zn3 125.4(2) . . ?
C401 O42 Zn4 140.3(2) . . ?
O41 C401 C402 116.6(3) . . ?
O42 C401 O41 124.7(3) . . ?
O42 C401 C402 118.7(3) . . ?
C403 C402 C401 119.7(3) . . ?
C407 C402 C401 119.8(3) . . ?
C407 C402 C403 120.6(3) . . ?
C402 C403 H403 120.2 . . ?
C404 C403 C402 119.7(3) . . ?
C404 C403 H403 120.2 . . ?
C403 C404 H404 119.5 . . ?
C403 C404 C405 121.0(3) . . ?
C405 C404 H404 119.5 . . ?
C404 C405 C406 119.4(3) . . ?
C404 C405 C408 122.0(3) . . ?
C408 C405 C406 118.6(3) . . ?
C407 C406 C405 118.7(3) . . ?
C407 C406 C411 122.1(3) . . ?
C411 C406 C405 119.2(3) . . ?
C402 C407 C406 120.7(3) . . ?
C402 C407 H407 119.7 . . ?
C406 C407 H407 119.7 . . ?
C405 C408 H408 119.6 . . ?
C409 C408 C405 120.8(3) . . ?
C409 C408 H408 119.6 . . ?
C408 C409 C410 120.3(3) . . ?
C408 C409 C412 120.0(3) . . ?
C410 C409 C412 119.7(3) . . ?
C409 C410 H410 120.0 . . ?
C411 C410 C409 120.1(3) . . ?
C411 C410 H410 120.0 . . ?
C406 C411 H411 119.5 . . ?
C410 C411 C406 121.1(3) . . ?
C410 C411 H411 119.5 . . ?
O43 C412 C409 116.6(3) . . ?
O43 C412 O44 124.3(3) . . ?
O44 C412 C409 119.0(3) . . ?
C412 O43 Zn4 128.3(2) . 1_655 ?
C412 O44 Zn3 138.2(2) . 1_655 ?
N4 S1 N1 105.1(2) . . ?
S1 N1 S2 112.6(2) . . ?
N2 S2 N1 104.8(2) . . ?
N3 S3 N2 104.0(3) . . ?
S4 N3 S3 115.0(3) . . ?
N3 S4 N4 104.8(2) . . ?
S1 N4 S4 113.6(2) . . ?
S2 N2 S3 113.6(2) . . ?
C12B C11B H11C 119.5 . . ?
C16B C11B H11C 119.5 . . ?
C16B C11B C12B 121.0(6) . . ?
C11B C12B H12C 120.1 . . ?
C13B C12B C11B 119.8(6) . . ?
C13B C12B H12C 120.1 . . ?
C12B C13B H13C 120.1 . . ?
C12B C13B C14B 119.9(6) . . ?
C14B C13B H13C 120.1 . . ?
C13B C14B H14C 119.8 . . ?
C13B C14B C15B 120.4(6) . . ?
C15B C14B H14C 119.8 . . ?
C14B C15B H15C 120.3 . . ?
C14B C15B C16B 119.4(6) . . ?
C16B C15B H15C 120.3 . . ?
C11B C16B C15B 119.5(6) . . ?
C11B C16B H16C 120.3 . . ?
C15B C16B H16C 120.3 . . ?
C22B C21B H21C 120.1 . . ?
C26B C21B H21C 120.1 . . ?
C26B C21B C22B 119.7(6) . . ?
C21B C22B H22C 120.0 . . ?
C21B C22B C23B 120.0(6) . . ?
C23B C22B H22C 120.0 . . ?
C22B C23B H23C 120.9 . . ?
C22B C23B C24B 118.3(6) . . ?
C24B C23B H23C 120.9 . . ?
C23B C24B H24C 120.3 . . ?
C25B C24B C23B 119.5(7) . . ?
C25B C24B H24C 120.3 . . ?
C24B C25B H25C 119.9 . . ?
C24B C25B C26B 120.3(7) . . ?
C26B C25B H25C 119.9 . . ?
C21B C26B C25B 122.0(6) . . ?
C21B C26B H26C 119.0 . . ?
C25B C26B H26C 119.0 . . ?
C32B C31B H31B 120.4 . . ?
C36B C31B H31B 120.4 . . ?
C36B C31B C32B 119.2(7) . . ?
C31B C32B H32B 119.7 . . ?
C31B C32B C33B 120.5(7) . . ?
C33B C32B H32B 119.7 . . ?
C32B C33B H33B 120.4 . . ?
C34B C33B C32B 119.1(7) . . ?
C34B C33B H33B 120.4 . . ?
C33B C34B H34B 120.6 . . ?
C35B C34B C33B 118.7(6) . . ?
C35B C34B H34B 120.6 . . ?
C34B C35B H35B 119.2 . . ?
C36B C35B C34B 121.6(7) . . ?
C36B C35B H35B 119.2 . . ?
C31B C36B C35B 120.8(8) . . ?
C31B C36B H36B 119.6 . . ?
C35B C36B H36B 119.6 . . ?
C42B C41B H41B 120.3 . . ?
C42B C41B C46B 119.4(7) . . ?
C46B C41B H41B 120.3 . . ?
C41B C42B H42B 119.8 . . ?
C41B C42B C43B 120.4(8) . . ?
C43B C42B H42B 119.8 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B C42B 120.1(8) . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C43B C44B C45B 119.9(8) . . ?
C45B C44B H44B 120.0 . . ?
C44B C45B H45B 120.3 . . ?
C46B C45B C44B 119.3(9) . . ?
C46B C45B H45B 120.3 . . ?
C41B C46B H46B 119.6 . . ?
C45B C46B C41B 120.8(8) . . ?
C45B C46B H46B 119.6 . . ?
C52B C51B H51B 119.0 . . ?
C52B C51B C56B 122.0(8) . . ?
C56B C51B H51B 119.0 . . ?
C51B C52B H52B 120.3 . . ?
C51B C52B C53B 119.4(8) . . ?
C53B C52B H52B 120.3 . . ?
C52B C53B H53B 120.2 . . ?
C52B C53B C54B 119.6(8) . . ?
C54B C53B H53B 120.2 . . ?
C53B C54B H54B 121.1 . . ?
C55B C54B C53B 117.8(8) . . ?
C55B C54B H54B 121.1 . . ?
C54B C55B H55B 119.5 . . ?
C54B C55B C56B 121.0(9) . . ?
C56B C55B H55B 119.5 . . ?
C51B C56B C55B 120.2(8) . . ?
C51B C56B H56B 119.9 . . ?
C55B C56B H56B 119.9 . . ?
C62B C61B H61B 118.3 . . ?
C66B C61B H61B 118.3 . . ?
C66B C61B C62B 123.4(9) . . ?
C61B C62B H62B 120.4 . . ?
C63B C62B C61B 119.3(9) . . ?
C63B C62B H62B 120.4 . . ?
C62B C63B H63B 119.9 . . ?
C62B C63B C64B 120.1(9) . . ?
C64B C63B H63B 119.9 . . ?
C63B C64B H64B 121.3 . . ?
C65B C64B C63B 117.3(9) . . ?
C65B C64B H64B 121.3 . . ?
C64B C65B H65B 119.5 . . ?
C66B C65B C64B 121.1(10) . . ?
C66B C65B H65B 119.5 . . ?
C61B C66B C65B 118.6(9) . . ?
C61B C66B H66B 120.7 . . ?
C65B C66B H66B 120.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn2 2.8729(5) . ?
Zn1 N11 2.066(3) . yes
Zn1 O11 2.003(2) . yes
Zn1 O21 2.025(2) . yes
Zn1 O31 2.036(2) . yes
Zn1 O34 2.076(2) 4_565 yes
Zn2 N21 2.070(3) . yes
Zn2 O12 2.059(2) . yes
Zn2 O22 2.063(2) . yes
Zn2 O32 2.026(2) . yes
Zn2 O33 2.024(2) 4_565 yes
Zn3 N22 2.112(3) . yes
Zn3 C112 2.599(4) 2_546 ?
Zn3 O14 1.935(2) 2_546 yes
Zn3 O41 1.935(2) . yes
Zn3 O44 1.973(2) 1_455 yes
Zn4 N12 2.125(3) 4_566 yes
Zn4 C212 2.513(4) 3_657 ?
Zn4 O23 1.998(3) 3_657 yes
Zn4 O24 2.410(3) 3_657 yes
Zn4 O42 1.997(2) . yes
Zn4 O43 1.953(2) 1_455 yes
N11 C11 1.483(4) . ?
N11 C12 1.506(4) . ?
N11 C13 1.503(4) . ?
N12 Zn4 2.125(3) 4_665 ?
N12 C11 1.489(4) . ?
N12 C14 1.503(4) . ?
N12 C16 1.494(4) . ?
N13 C12 1.453(4) . ?
N13 C14 1.448(4) . ?
N13 C15 1.465(5) . ?
N14 C13 1.460(4) . ?
N14 C15 1.473(5) . ?
N14 C16 1.464(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N21 C21 1.482(4) . ?
N21 C22 1.499(4) . ?
N21 C23 1.503(4) . ?
N22 C21 1.479(4) . ?
N22 C24 1.499(4) . ?
N22 C26 1.504(4) . ?
N23 C22 1.462(4) . ?
N23 C24 1.464(4) . ?
N23 C25 1.473(5) . ?
N24 C23 1.458(4) . ?
N24 C25 1.455(5) . ?
N24 C26 1.456(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O11 C101 1.257(4) . ?
O12 C101 1.266(4) . ?
C101 C102 1.496(5) . ?
C102 C103 1.419(5) . ?
C102 C107 1.378(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.368(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.419(5) . ?
C105 C106 1.423(5) . ?
C105 C108 1.413(5) . ?
C106 C107 1.420(5) . ?
C106 C111 1.414(5) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C108 C109 1.377(5) . ?
C109 C110 1.411(5) . ?
C109 C112 1.504(5) . ?
C110 H110 0.9500 . ?
C110 C111 1.372(5) . ?
C111 H111 0.9500 . ?
C112 Zn3 2.599(4) 2_556 ?
C112 O13 1.237(4) . ?
C112 O14 1.297(4) . ?
O14 Zn3 1.935(2) 2_556 ?
O21 C201 1.263(4) . ?
O22 C201 1.254(4) . ?
C201 C202 1.491(5) . ?
C202 C203 1.417(5) . ?
C202 C207 1.373(5) . ?
C203 H203 0.9500 . ?
C203 C204 1.365(5) . ?
C204 H204 0.9500 . ?
C204 C205 1.410(5) . ?
C205 C206 1.429(5) . ?
C205 C208 1.417(5) . ?
C206 C207 1.414(5) . ?
C206 C211 1.416(5) . ?
C207 H207 0.9500 . ?
C208 H208 0.9500 . ?
C208 C209 1.377(5) . ?
C209 C210 1.407(5) . ?
C209 C212 1.504(5) . ?
C210 H210 0.9500 . ?
C210 C211 1.362(5) . ?
C211 H211 0.9500 . ?
C212 Zn4 2.513(4) 3_657 ?
C212 O23 1.270(5) . ?
C212 O24 1.236(5) . ?
O23 Zn4 1.998(3) 3_657 ?
O24 Zn4 2.410(3) 3_657 ?
O31 C301 1.258(4) . ?
O32 C301 1.265(4) . ?
C301 C302 1.509(5) . ?
C302 C303 1.415(5) . ?
C302 C307 1.367(5) . ?
C303 H303 0.9500 . ?
C303 C304 1.362(5) . ?
C304 H304 0.9500 . ?
C304 C305 1.420(5) . ?
C305 C306 1.421(5) . ?
C305 C308 1.424(5) . ?
C306 C307 1.409(5) . ?
C306 C311 1.411(5) . ?
C307 H307 0.9500 . ?
C308 H308 0.9500 . ?
C308 C309 1.364(5) . ?
C309 C310 1.410(5) . ?
C309 C312 1.495(5) . ?
C310 H310 0.9500 . ?
C310 C311 1.368(5) . ?
C311 H311 0.9500 . ?
C312 O33 1.264(4) . ?
C312 O34 1.255(4) . ?
O33 Zn2 2.024(2) 4_666 ?
O34 Zn1 2.076(2) 4_666 ?
O41 C401 1.264(4) . ?
O42 C401 1.257(4) . ?
C401 C402 1.487(4) . ?
C402 C403 1.423(5) . ?
C402 C407 1.365(5) . ?
C403 H403 0.9500 . ?
C403 C404 1.366(5) . ?
C404 H404 0.9500 . ?
C404 C405 1.410(5) . ?
C405 C406 1.421(5) . ?
C405 C408 1.416(5) . ?
C406 C407 1.417(5) . ?
C406 C411 1.420(5) . ?
C407 H407 0.9500 . ?
C408 H408 0.9500 . ?
C408 C409 1.370(5) . ?
C409 C410 1.422(5) . ?
C409 C412 1.483(4) . ?
C410 H410 0.9500 . ?
C410 C411 1.352(5) . ?
C411 H411 0.9500 . ?
C412 O43 1.258(4) . ?
C412 O44 1.264(4) . ?
O43 Zn4 1.953(2) 1_655 ?
O44 Zn3 1.973(2) 1_655 ?
S1 N1 1.621(4) . ?
S1 N4 1.619(4) . ?
N1 S2 1.634(3) . ?
S2 N2 1.615(5) . ?
S3 N3 1.615(4) . ?
S3 N2 1.627(6) . ?
N3 S4 1.593(4) . ?
S4 N4 1.622(5) . ?
C11B H11C 0.9500 . ?
C11B C12B 1.381(8) . ?
C11B C16B 1.360(8) . ?
C12B H12C 0.9500 . ?
C12B C13B 1.364(7) . ?
C13B H13C 0.9500 . ?
C13B C14B 1.375(8) . ?
C14B H14C 0.9500 . ?
C14B C15B 1.383(8) . ?
C15B H15C 0.9500 . ?
C15B C16B 1.388(8) . ?
C16B H16C 0.9500 . ?
C21B H21C 0.9500 . ?
C21B C22B 1.359(8) . ?
C21B C26B 1.340(8) . ?
C22B H22C 0.9500 . ?
C22B C23B 1.394(9) . ?
C23B H23C 0.9500 . ?
C23B C24B 1.412(10) . ?
C24B H24C 0.9500 . ?
C24B C25B 1.340(9) . ?
C25B H25C 0.9500 . ?
C25B C26B 1.356(8) . ?
C26B H26C 0.9500 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.373(10) . ?
C31B C36B 1.352(10) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.393(9) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.385(8) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.363(9) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.359(9) . ?
C36B H36B 0.9500 . ?
C41B H41B 0.9500 . ?
C41B C42B 1.363(9) . ?
C41B C46B 1.370(9) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.377(10) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.354(10) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.390(10) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.361(9) . ?
C46B H46B 0.9500 . ?
C51B H51B 0.9500 . ?
C51B C52B 1.323(9) . ?
C51B C56B 1.339(10) . ?
C52B H52B 0.9500 . ?
C52B C53B 1.363(10) . ?
C53B H53B 0.9500 . ?
C53B C54B 1.425(12) . ?
C54B H54B 0.9500 . ?
C54B C55B 1.339(12) . ?
C55B H55B 0.9500 . ?
C55B C56B 1.357(10) . ?
C56B H56B 0.9500 . ?
C61B H61B 0.9500 . ?
C61B C62B 1.345(10) . ?
C61B C66B 1.309(10) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.340(10) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.396(12) . ?
C64B H64B 0.9500 . ?
C64B C65B 1.377(12) . ?
C65B H65B 0.9500 . ?
C65B C66B 1.360(11) . ?
C66B H66B 0.9500 . ?
