# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1901201'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;University of Tyumen
Russia
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 N8 S2 Zn'
_chemical_formula_sum            'C40 H28 N8 S2 Zn'
_chemical_formula_weight         750.19

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   12.8146(10)
_cell_length_b                   20.5355(17)
_cell_length_c                   13.4451(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.2250(10)
_cell_angle_gamma                90
_cell_volume                     3501.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    987
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      22.56

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    0.863
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_process_details   sadabs

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5447
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         23.940
_diffrn_reflns_theta_full        23.940
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5447
_reflns_number_gt                4585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+2.2514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5447
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn Zn 0.68278(2) 0.03731(2) 0.88124(2) 0.01940(7) Uani 1 1 d . . . . .
S1 S 0.80240(5) 0.19509(3) 1.12275(4) 0.03242(14) Uani 1 1 d . . . . .
S2 S 0.53856(5) -0.17497(3) 0.86662(6) 0.04628(18) Uani 1 1 d . . . . .
N1 N 0.52914(12) 0.08420(8) 0.82800(12) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.70657(12) 0.11825(7) 0.76883(11) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.80502(12) 0.12709(7) 0.74021(12) 0.0172(4) Uani 1 1 d . . . . .
N4 N 0.72504(12) -0.00967(8) 0.66172(11) 0.0188(4) Uani 1 1 d . . . . .
N5 N 0.76392(12) -0.01389(8) 0.76381(11) 0.0184(4) Uani 1 1 d . . . . .
N6 N 0.82706(13) -0.01749(8) 0.95673(12) 0.0210(4) Uani 1 1 d . . . . .
N7 N 0.70335(15) 0.09808(9) 0.99910(13) 0.0318(4) Uani 1 1 d . . . . .
N8 N 0.60167(13) -0.04621(9) 0.89559(12) 0.0250(4) Uani 1 1 d . . . . .
C1 C 0.62464(15) 0.14686(9) 0.72106(14) 0.0184(4) Uani 1 1 d . . . . .
C2 C 0.83213(15) 0.08960(9) 0.67192(13) 0.0154(4) Uani 1 1 d . . . . .
C3 C 0.75734(14) 0.04029(9) 0.61739(13) 0.0154(4) Uani 1 1 d . . . . .
C4 C 0.82501(15) -0.06207(9) 0.79197(14) 0.0189(4) Uani 1 1 d . . . . .
C5 C 0.74380(16) 0.13884(10) 1.05029(15) 0.0232(5) Uani 1 1 d . . . . .
C6 C 0.57646(16) -0.09959(11) 0.88288(15) 0.0244(5) Uani 1 1 d . . . . .
C11 C 0.52695(15) 0.13604(9) 0.76655(14) 0.0190(4) Uani 1 1 d . . . . .
C12 C 0.44185(16) 0.17781(10) 0.75000(15) 0.0254(5) Uani 1 1 d . . . . .
H12A H 0.4423 0.2131 0.7067 0.030 Uiso 1 1 calc R U . . .
C13 C 0.35563(16) 0.16615(11) 0.79916(16) 0.0294(5) Uani 1 1 d . . . . .
H13A H 0.2977 0.1939 0.7901 0.035 Uiso 1 1 calc R U . . .
C14 C 0.35723(17) 0.11310(11) 0.86128(16) 0.0300(5) Uani 1 1 d . . . . .
H14A H 0.3001 0.1041 0.8946 0.036 Uiso 1 1 calc R U . . .
C15 C 0.44492(16) 0.07313(11) 0.87368(15) 0.0260(5) Uani 1 1 d . . . . .
H15A H 0.4453 0.0371 0.9155 0.031 Uiso 1 1 calc R U . . .
C21 C 0.94092(15) 0.09692(9) 0.64903(13) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.99220(16) 0.15657(10) 0.66491(15) 0.0224(5) Uani 1 1 d . . . . .
H22A H 0.9568 0.1920 0.6872 0.027 Uiso 1 1 calc R U . . .
C23 C 1.09522(16) 0.16337(11) 0.64782(16) 0.0287(5) Uani 1 1 d . . . . .
H23A H 1.1286 0.2036 0.6569 0.034 Uiso 1 1 calc R U . . .
C24 C 1.14859(17) 0.11030(12) 0.61712(16) 0.0321(5) Uani 1 1 d . . . . .
H24A H 1.2184 0.1147 0.6065 0.038 Uiso 1 1 calc R U . . .
C25 C 1.09912(17) 0.05094(11) 0.60210(16) 0.0304(5) Uani 1 1 d . . . . .
H25A H 1.1359 0.0152 0.5824 0.036 Uiso 1 1 calc R U . . .
C26 C 0.99442(15) 0.04416(10) 0.61619(14) 0.0228(5) Uani 1 1 d . . . . .
H26A H 0.9603 0.0044 0.6037 0.027 Uiso 1 1 calc R U . . .
C31 C 0.71783(15) 0.04965(9) 0.50953(14) 0.0175(4) Uani 1 1 d . . . . .
C32 C 0.75934(16) 0.09732(10) 0.45296(14) 0.0223(5) Uani 1 1 d . . . . .
H32A H 0.8119 0.1249 0.4836 0.027 Uiso 1 1 calc R U . . .
C33 C 0.72294(18) 0.10402(11) 0.35130(16) 0.0305(5) Uani 1 1 d . . . . .
H33A H 0.7518 0.1356 0.3138 0.037 Uiso 1 1 calc R U . . .
C34 C 0.64423(19) 0.06397(12) 0.30598(16) 0.0375(6) Uani 1 1 d . . . . .
H34A H 0.6204 0.0681 0.2376 0.045 Uiso 1 1 calc R U . . .
C35 C 0.60050(19) 0.01758(12) 0.36177(17) 0.0400(6) Uani 1 1 d . . . . .
H35A H 0.5459 -0.0086 0.3312 0.048 Uiso 1 1 calc R U . . .
C36 C 0.63731(17) 0.00986(11) 0.46257(16) 0.0291(5) Uani 1 1 d . . . . .
H36A H 0.6083 -0.0220 0.4994 0.035 Uiso 1 1 calc R U . . .
C41 C 0.86669(15) -0.06359(10) 0.90121(14) 0.0203(5) Uani 1 1 d . . . . .
C42 C 0.94271(16) -0.10756(10) 0.94198(16) 0.0259(5) Uani 1 1 d . . . . .
H42A H 0.9677 -0.1393 0.9020 0.031 Uiso 1 1 calc R U . . .
C43 C 0.98101(17) -0.10346(11) 1.04395(16) 0.0312(5) Uani 1 1 d . . . . .
H43A H 1.0334 -0.1317 1.0732 0.037 Uiso 1 1 calc R U . . .
C44 C 0.93998(18) -0.05700(11) 1.10043(16) 0.0315(5) Uani 1 1 d . . . . .
H44A H 0.9634 -0.0537 1.1690 0.038 Uiso 1 1 calc R U . . .
C45 C 0.86353(17) -0.01521(11) 1.05445(15) 0.0277(5) Uani 1 1 d . . . . .
H45A H 0.8362 0.0160 1.0936 0.033 Uiso 1 1 calc R U . . .
C111 C 0.62125(15) 0.18460(9) 0.62657(14) 0.0203(5) Uani 1 1 d . . . . .
C112 C 0.54126(17) 0.17117(11) 0.54727(16) 0.0278(5) Uani 1 1 d . . . . .
H11D H 0.4881 0.1420 0.5567 0.033 Uiso 1 1 calc R U . . .
C113 C 0.54035(18) 0.20091(12) 0.45486(16) 0.0340(6) Uani 1 1 d . . . . .
H11E H 0.4873 0.1912 0.4022 0.041 Uiso 1 1 calc R U . . .
C114 C 0.61807(19) 0.24500(11) 0.44086(17) 0.0352(6) Uani 1 1 d . . . . .
H11C H 0.6176 0.2648 0.3786 0.042 Uiso 1 1 calc R U . . .
C115 C 0.69674(18) 0.25977(10) 0.51910(17) 0.0309(5) Uani 1 1 d . . . . .
H11B H 0.7484 0.2900 0.5096 0.037 Uiso 1 1 calc R U . . .
C116 C 0.69889(16) 0.22972(10) 0.61139(15) 0.0238(5) Uani 1 1 d . . . . .
H11A H 0.7523 0.2396 0.6636 0.029 Uiso 1 1 calc R U . . .
C411 C 0.85187(16) -0.11433(9) 0.72320(14) 0.0209(5) Uani 1 1 d . . . . .
C412 C 0.95357(17) -0.12484(10) 0.70258(16) 0.0282(5) Uani 1 1 d . . . . .
H41A H 1.0084 -0.0983 0.7317 0.034 Uiso 1 1 calc R U . . .
C413 C 0.97363(19) -0.17485(11) 0.63850(17) 0.0349(6) Uani 1 1 d . . . . .
H41B H 1.0417 -0.1811 0.6240 0.042 Uiso 1 1 calc R U . . .
C414 C 0.8938(2) -0.21512(11) 0.59632(16) 0.0358(6) Uani 1 1 d . . . . .
H41E H 0.9078 -0.2488 0.5540 0.043 Uiso 1 1 calc R U . . .
C415 C 0.79225(19) -0.20524(11) 0.61721(16) 0.0348(6) Uani 1 1 d . . . . .
H41D H 0.7381 -0.2325 0.5889 0.042 Uiso 1 1 calc R U . . .
C416 C 0.77084(17) -0.15513(10) 0.67993(15) 0.0266(5) Uani 1 1 d . . . . .
H41C H 0.7024 -0.1486 0.6933 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn N7 2.0046(18) . ?
Zn N8 2.0289(18) . ?
Zn N1 2.2164(16) . ?
Zn N5 2.2692(16) . ?
Zn N6 2.2755(16) . ?
Zn N2 2.2960(16) . ?
S1 C5 1.624(2) . ?
S2 C6 1.628(2) . ?
N1 C15 1.335(3) . ?
N1 C11 1.345(2) . ?
N2 C1 1.291(2) . ?
N2 N3 1.383(2) . ?
N3 C2 1.284(2) . ?
N4 C3 1.284(2) . ?
N4 N5 1.394(2) . ?
N5 C4 1.285(2) . ?
N6 C45 1.331(3) . ?
N6 C41 1.349(3) . ?
N7 C5 1.158(3) . ?
N8 C6 1.149(3) . ?
C1 C111 1.483(3) . ?
C1 C11 1.487(3) . ?
C2 C21 1.478(3) . ?
C2 C3 1.510(3) . ?
C3 C31 1.479(3) . ?
C4 C411 1.489(3) . ?
C4 C41 1.490(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.387(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.371(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.382(3) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C21 C26 1.388(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.379(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.381(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.375(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.389(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C31 C32 1.391(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.386(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.375(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.380(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.379(3) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C41 C42 1.383(3) . ?
C42 C43 1.391(3) . ?
C42 H42A 0.9300 . ?
C43 C44 1.370(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.380(3) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C111 C116 1.396(3) . ?
C111 C112 1.397(3) . ?
C112 C113 1.383(3) . ?
C112 H11D 0.9300 . ?
C113 C114 1.379(3) . ?
C113 H11E 0.9300 . ?
C114 C115 1.383(3) . ?
C114 H11C 0.9300 . ?
C115 C116 1.383(3) . ?
C115 H11B 0.9300 . ?
C116 H11A 0.9300 . ?
C411 C412 1.388(3) . ?
C411 C416 1.395(3) . ?
C412 C413 1.388(3) . ?
C412 H41A 0.9300 . ?
C413 C414 1.374(3) . ?
C413 H41B 0.9300 . ?
C414 C415 1.384(3) . ?
C414 H41E 0.9300 . ?
C415 C416 1.383(3) . ?
C415 H41D 0.9300 . ?
C416 H41C 0.9300 . ?

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
N7 Zn N8 117.54(7) . . ?
N7 Zn N1 89.72(7) . . ?
N8 Zn N1 87.40(6) . . ?
N7 Zn N5 144.78(7) . . ?
N8 Zn N5 88.08(6) . . ?
N1 Zn N5 116.80(6) . . ?
N7 Zn N6 87.06(7) . . ?
N8 Zn N6 86.22(6) . . ?
N1 Zn N6 170.55(6) . . ?
N5 Zn N6 69.96(6) . . ?
N7 Zn N2 93.14(7) . . ?
N8 Zn N2 142.43(6) . . ?
N1 Zn N2 70.63(6) . . ?
N5 Zn N2 76.12(6) . . ?
N6 Zn N2 118.40(6) . . ?
C15 N1 C11 118.03(17) . . ?
C15 N1 Zn 121.10(14) . . ?
C11 N1 Zn 118.79(13) . . ?
C1 N2 N3 120.74(16) . . ?
C1 N2 Zn 118.80(13) . . ?
N3 N2 Zn 119.39(11) . . ?
C2 N3 N2 118.13(16) . . ?
C3 N4 N5 114.38(15) . . ?
C4 N5 N4 117.06(16) . . ?
C4 N5 Zn 118.19(13) . . ?
N4 N5 Zn 121.43(12) . . ?
C45 N6 C41 117.66(18) . . ?
C45 N6 Zn 124.83(15) . . ?
C41 N6 Zn 116.51(12) . . ?
C5 N7 Zn 156.47(18) . . ?
C6 N8 Zn 158.37(17) . . ?
N2 C1 C111 125.86(18) . . ?
N2 C1 C11 113.57(17) . . ?
C111 C1 C11 120.49(17) . . ?
N3 C2 C21 116.61(17) . . ?
N3 C2 C3 122.11(17) . . ?
C21 C2 C3 121.28(16) . . ?
N4 C3 C31 118.10(17) . . ?
N4 C3 C2 122.32(16) . . ?
C31 C3 C2 119.57(16) . . ?
N5 C4 C411 123.88(17) . . ?
N5 C4 C41 115.10(17) . . ?
C411 C4 C41 121.01(17) . . ?
N7 C5 S1 178.9(2) . . ?
N8 C6 S2 178.6(2) . . ?
N1 C11 C12 122.50(18) . . ?
N1 C11 C1 115.23(17) . . ?
C12 C11 C1 122.21(18) . . ?
C11 C12 C13 118.7(2) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
N1 C15 C14 122.7(2) . . ?
N1 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
C26 C21 C22 119.47(18) . . ?
C26 C21 C2 120.71(17) . . ?
C22 C21 C2 119.76(17) . . ?
C23 C22 C21 120.38(19) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C21 C26 C25 119.8(2) . . ?
C21 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C32 C31 C36 118.73(18) . . ?
C32 C31 C3 121.58(17) . . ?
C36 C31 C3 119.69(18) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C31 120.3(2) . . ?
C35 C36 H36A 119.8 . . ?
C31 C36 H36A 119.8 . . ?
N6 C41 C42 122.58(18) . . ?
N6 C41 C4 114.88(17) . . ?
C42 C41 C4 122.51(19) . . ?
C41 C42 C43 118.7(2) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C44 C43 C42 118.6(2) . . ?
C44 C43 H43A 120.7 . . ?
C42 C43 H43A 120.7 . . ?
C43 C44 C45 119.3(2) . . ?
C43 C44 H44A 120.4 . . ?
C45 C44 H44A 120.4 . . ?
N6 C45 C44 123.1(2) . . ?
N6 C45 H45A 118.4 . . ?
C44 C45 H45A 118.4 . . ?
C116 C111 C112 118.69(19) . . ?
C116 C111 C1 122.54(18) . . ?
C112 C111 C1 118.62(18) . . ?
C113 C112 C111 120.6(2) . . ?
C113 C112 H11D 119.7 . . ?
C111 C112 H11D 119.7 . . ?
C114 C113 C112 119.9(2) . . ?
C114 C113 H11E 120.0 . . ?
C112 C113 H11E 120.0 . . ?
C113 C114 C115 120.2(2) . . ?
C113 C114 H11C 119.9 . . ?
C115 C114 H11C 119.9 . . ?
C114 C115 C116 120.2(2) . . ?
C114 C115 H11B 119.9 . . ?
C116 C115 H11B 119.9 . . ?
C115 C116 C111 120.3(2) . . ?
C115 C116 H11A 119.9 . . ?
C111 C116 H11A 119.9 . . ?
C412 C411 C416 119.19(19) . . ?
C412 C411 C4 122.92(18) . . ?
C416 C411 C4 117.88(18) . . ?
C411 C412 C413 120.1(2) . . ?
C411 C412 H41A 119.9 . . ?
C413 C412 H41A 119.9 . . ?
C414 C413 C412 120.6(2) . . ?
C414 C413 H41B 119.7 . . ?
C412 C413 H41B 119.7 . . ?
C413 C414 C415 119.6(2) . . ?
C413 C414 H41E 120.2 . . ?
C415 C414 H41E 120.2 . . ?
C416 C415 C414 120.5(2) . . ?
C416 C415 H41D 119.8 . . ?
C414 C415 H41D 119.8 . . ?
C415 C416 C411 120.0(2) . . ?
C415 C416 H41C 120.0 . . ?
C411 C416 H41C 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 N3 C2 -87.0(2) . . . . ?
Zn N2 N3 C2 81.04(17) . . . . ?
C3 N4 N5 C4 -114.86(19) . . . . ?
C3 N4 N5 Zn 86.14(17) . . . . ?
N3 N2 C1 C111 7.6(3) . . . . ?
Zn N2 C1 C111 -160.46(15) . . . . ?
N3 N2 C1 C11 -175.57(15) . . . . ?
Zn N2 C1 C11 16.3(2) . . . . ?
N2 N3 C2 C21 -175.24(15) . . . . ?
N2 N3 C2 C3 4.7(3) . . . . ?
N5 N4 C3 C31 -178.41(15) . . . . ?
N5 N4 C3 C2 0.6(2) . . . . ?
N3 C2 C3 N4 -67.4(2) . . . . ?
C21 C2 C3 N4 112.5(2) . . . . ?
N3 C2 C3 C31 111.6(2) . . . . ?
C21 C2 C3 C31 -68.5(2) . . . . ?
N4 N5 C4 C411 -2.9(3) . . . . ?
Zn N5 C4 C411 156.79(15) . . . . ?
N4 N5 C4 C41 178.53(15) . . . . ?
Zn N5 C4 C41 -21.8(2) . . . . ?
C15 N1 C11 C12 0.5(3) . . . . ?
Zn N1 C11 C12 -163.34(15) . . . . ?
C15 N1 C11 C1 177.91(17) . . . . ?
Zn N1 C11 C1 14.1(2) . . . . ?
N2 C1 C11 N1 -19.8(2) . . . . ?
C111 C1 C11 N1 157.18(17) . . . . ?
N2 C1 C11 C12 157.66(18) . . . . ?
C111 C1 C11 C12 -25.3(3) . . . . ?
N1 C11 C12 C13 0.5(3) . . . . ?
C1 C11 C12 C13 -176.81(18) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C11 N1 C15 C14 -0.9(3) . . . . ?
Zn N1 C15 C14 162.48(16) . . . . ?
C13 C14 C15 N1 0.5(3) . . . . ?
N3 C2 C21 C26 149.71(18) . . . . ?
C3 C2 C21 C26 -30.2(3) . . . . ?
N3 C2 C21 C22 -27.3(2) . . . . ?
C3 C2 C21 C22 152.77(17) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
C2 C21 C22 C23 177.31(18) . . . . ?
C21 C22 C23 C24 -1.6(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C22 C21 C26 C25 1.7(3) . . . . ?
C2 C21 C26 C25 -175.34(18) . . . . ?
C24 C25 C26 C21 -2.3(3) . . . . ?
N4 C3 C31 C32 -171.31(18) . . . . ?
C2 C3 C31 C32 9.6(3) . . . . ?
N4 C3 C31 C36 8.5(3) . . . . ?
C2 C3 C31 C36 -170.60(18) . . . . ?
C36 C31 C32 C33 -1.5(3) . . . . ?
C3 C31 C32 C33 178.27(18) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C32 C33 C34 C35 0.8(4) . . . . ?
C33 C34 C35 C36 -1.8(4) . . . . ?
C34 C35 C36 C31 1.1(4) . . . . ?
C32 C31 C36 C35 0.5(3) . . . . ?
C3 C31 C36 C35 -179.3(2) . . . . ?
C45 N6 C41 C42 -0.1(3) . . . . ?
Zn N6 C41 C42 -169.24(15) . . . . ?
C45 N6 C41 C4 -178.13(17) . . . . ?
Zn N6 C41 C4 12.8(2) . . . . ?
N5 C4 C41 N6 5.7(3) . . . . ?
C411 C4 C41 N6 -172.94(17) . . . . ?
N5 C4 C41 C42 -172.33(18) . . . . ?
C411 C4 C41 C42 9.1(3) . . . . ?
N6 C41 C42 C43 -1.0(3) . . . . ?
C4 C41 C42 C43 176.82(18) . . . . ?
C41 C42 C43 C44 1.6(3) . . . . ?
C42 C43 C44 C45 -1.0(3) . . . . ?
C41 N6 C45 C44 0.7(3) . . . . ?
Zn N6 C45 C44 168.85(16) . . . . ?
C43 C44 C45 N6 -0.1(3) . . . . ?
N2 C1 C111 C116 -44.6(3) . . . . ?
C11 C1 C111 C116 138.78(19) . . . . ?
N2 C1 C111 C112 130.8(2) . . . . ?
C11 C1 C111 C112 -45.8(3) . . . . ?
C116 C111 C112 C113 1.4(3) . . . . ?
C1 C111 C112 C113 -174.19(19) . . . . ?
C111 C112 C113 C114 -1.0(3) . . . . ?
C112 C113 C114 C115 -0.3(3) . . . . ?
C113 C114 C115 C116 1.0(3) . . . . ?
C114 C115 C116 C111 -0.5(3) . . . . ?
C112 C111 C116 C115 -0.7(3) . . . . ?
C1 C111 C116 C115 174.74(18) . . . . ?
N5 C4 C411 C412 116.2(2) . . . . ?
C41 C4 C411 C412 -65.3(3) . . . . ?
N5 C4 C411 C416 -65.3(3) . . . . ?
C41 C4 C411 C416 113.2(2) . . . . ?
C416 C411 C412 C413 0.9(3) . . . . ?
C4 C411 C412 C413 179.35(19) . . . . ?
C411 C412 C413 C414 -1.2(3) . . . . ?
C412 C413 C414 C415 0.6(3) . . . . ?
C413 C414 C415 C416 0.2(3) . . . . ?
C414 C415 C416 C411 -0.4(3) . . . . ?
C412 C411 C416 C415 -0.1(3) . . . . ?
C4 C411 C416 C415 -178.64(19) . . . . ?

_refine_diff_density_max         0.238
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.042

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1901203'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;University of Tyumen
Russia
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-07-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  S2       ..O91              2.52 Ang.  
RESPONSE: These atoms occupy a disordered area and 
          are species at low occupancy (S2 = 0.35, O91 = 0.50)
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H24 N7 S Zn), C4 N4 S4 Zn, C O'
_chemical_formula_sum            'C63 H48 N18 O S6 Zn3'
_chemical_formula_weight         1461.66

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3235(9)
_cell_length_b                   15.6906(10)
_cell_length_c                   18.6880(13)
_cell_angle_alpha                65.795(2)
_cell_angle_beta                 71.872(2)
_cell_angle_gamma                77.010(2)
_cell_volume                     3365.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1289
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      26.45

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.302
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8178
_exptl_absorpt_correction_T_max  0.9284
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45317
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.233
_diffrn_reflns_theta_max         27.831
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15733
_reflns_number_gt                9416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+0.7060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15733
_refine_ls_number_parameters     858
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.99560(3) 0.51121(3) 0.19322(3) 0.02191(12) Uani 1 1 d . . . . .
Zn2 Zn 0.00092(4) 0.00751(3) 0.19808(3) 0.02475(12) Uani 1 1 d . . . . .
Zn3 Zn 0.66236(4) 0.72673(4) 0.48109(3) 0.04028(16) Uani 1 1 d . . . . .
S1 S 0.84425(11) 0.44400(9) 0.44769(8) 0.0552(4) Uani 1 1 d . . . . .
S2 S 0.4667(8) 0.9489(6) 0.3093(7) 0.127(5) Uani 0.35 1 d D . P A 1
C1C C 0.5414(17) 0.8603(13) 0.3576(12) 0.032(5) Uani 0.35 1 d D . P A 1
S2' S 0.5696(6) 0.9267(5) 0.2443(5) 0.0550(16) Uani 0.35 1 d D . P A 2
C1' C 0.595(2) 0.843(2) 0.3260(11) 0.047(8) Uani 0.35 1 d D U P A 2
S2'' S 0.5233(8) 0.9404(5) 0.2713(5) 0.057(3) Uani 0.3 1 d D . P A 3
C1'' C 0.571(4) 0.854(3) 0.3382(19) 0.044(13) Uani 0.3 1 d D U P A 3
S3 S 0.41731(11) 0.59064(10) 0.72584(9) 0.0533(4) Uani 1 1 d . . . . .
S4 S 1.19804(8) 0.46187(7) -0.04720(7) 0.0327(3) Uani 1 1 d . . . . .
S5 S 0.20283(8) -0.03624(7) -0.04469(7) 0.0345(3) Uani 1 1 d . . . . .
S6 S 0.85799(10) 0.96036(8) 0.45605(8) 0.0440(3) Uani 1 1 d . . . . .
N1B N 0.1021(3) -0.0141(2) 0.27355(19) 0.0249(7) Uani 1 1 d . . . . .
N1A N 0.9632(3) 0.3759(2) 0.2769(2) 0.0260(7) Uani 1 1 d . . . . .
N1C N 0.5929(5) 0.7937(3) 0.3921(3) 0.0725(15) Uani 1 1 d D . . . .
N2A N 0.8512(2) 0.5939(2) 0.20725(19) 0.0243(7) Uani 1 1 d . . . . .
N2B N -0.0229(3) -0.1279(2) 0.2802(2) 0.0305(8) Uani 1 1 d . . . . .
N2C N 0.5595(3) 0.6889(3) 0.5862(3) 0.0435(10) Uani 1 1 d . . . . .
N3A N 1.0957(2) 0.48477(19) 0.27032(18) 0.0212(7) Uani 1 1 d . . . . .
N3B N 0.0349(2) 0.14832(19) 0.14120(18) 0.0203(7) Uani 1 1 d . . . . .
N3C N 0.7554(3) 0.8148(2) 0.4723(2) 0.0393(9) Uani 1 1 d . . . . .
N4A N 1.0385(2) 0.65012(19) 0.13760(19) 0.0212(7) Uani 1 1 d . . . . .
N4B N -0.1484(3) 0.0837(2) 0.2126(2) 0.0272(7) Uani 1 1 d . . . . .
N4C N 0.7421(3) 0.6081(3) 0.4718(3) 0.0461(10) Uani 1 1 d . . . . .
N5A N 1.0662(3) 0.4795(2) 0.0963(2) 0.0247(7) Uani 1 1 d . . . . .
N5B N 0.0715(3) -0.0236(2) 0.1008(2) 0.0267(7) Uani 1 1 d . . . . .
N6A N 1.1420(2) 0.6610(2) 0.09076(19) 0.0215(7) Uani 1 1 d . . . . .
N6B N 0.1375(2) 0.16232(19) 0.09237(19) 0.0215(7) Uani 1 1 d . . . . .
N7A N 1.1442(2) 0.5479(2) 0.2815(2) 0.0243(7) Uani 1 1 d . . . . .
N7B N 0.1482(2) 0.0516(2) 0.28254(19) 0.0246(7) Uani 1 1 d . . . . .
C1B C 0.5315(4) 0.1235(4) -0.0078(3) 0.0477(13) Uani 1 1 d . . . . .
H1BA H 0.6029 0.1197 -0.0386 0.057 Uiso 1 1 calc R U . . .
C1A C 1.2983(4) 0.8244(4) 0.2050(3) 0.0489(14) Uani 1 1 d . . . . .
H1AA H 1.2998 0.8892 0.1718 0.059 Uiso 1 1 calc R U . . .
C2C C 0.7965(3) 0.8761(3) 0.4652(3) 0.0322(10) Uani 1 1 d . . . . .
C2B C -0.2415(3) 0.0506(3) 0.2579(3) 0.0351(10) Uani 1 1 d . . . . .
H2BA H -0.2420 -0.0152 0.2871 0.042 Uiso 1 1 calc R U . . .
C2A C 1.3436(4) 0.7868(5) 0.2703(4) 0.0586(17) Uani 1 1 d . . . . .
H2AA H 1.3780 0.8254 0.2812 0.070 Uiso 1 1 calc R U . . .
C3C C 0.5001(4) 0.6481(3) 0.6435(3) 0.0365(10) Uani 1 1 d . . . . .
C3B C 0.4540(4) 0.1869(4) -0.0445(3) 0.0452(12) Uani 1 1 d . . . . .
H3BA H 0.4727 0.2269 -0.0998 0.054 Uiso 1 1 calc R U . . .
C3A C 1.3389(4) 0.6931(5) 0.3199(3) 0.0543(15) Uani 1 1 d . . . . .
H3AA H 1.3703 0.6677 0.3646 0.065 Uiso 1 1 calc R U . . .
C4C C 0.7834(3) 0.5388(3) 0.4628(3) 0.0347(10) Uani 1 1 d . . . . .
C4B C -0.3359(4) 0.1074(4) 0.2641(3) 0.0455(12) Uani 1 1 d . . . . .
H4BA H -0.3999 0.0810 0.2971 0.055 Uiso 1 1 calc R U . . .
C4A C 1.2884(3) 0.6353(4) 0.3047(3) 0.0406(11) Uani 1 1 d . . . . .
H4AA H 1.2841 0.5713 0.3396 0.049 Uiso 1 1 calc R U . . .
C5B C 0.4010(3) 0.0720(3) 0.1180(3) 0.0318(10) Uani 1 1 d . . . . .
H5BA H 0.3831 0.0336 0.1738 0.038 Uiso 1 1 calc R U . . .
C5A C 0.6682(3) 0.7199(3) 0.2168(3) 0.0409(11) Uani 1 1 d . . . . .
H5AA H 0.6055 0.7627 0.2200 0.049 Uiso 1 1 calc R U . . .
C6B C -0.0793(4) -0.1856(3) 0.2754(3) 0.0371(11) Uani 1 1 d . . . . .
H6BA H -0.1243 -0.1605 0.2390 0.044 Uiso 1 1 calc R U . . .
C6A C 0.6636(3) 0.6253(3) 0.2588(3) 0.0431(12) Uani 1 1 d . . . . .
H6AA H 0.5979 0.6018 0.2914 0.052 Uiso 1 1 calc R U . . .
C7B C -0.3373(3) 0.2034(3) 0.2220(3) 0.0416(11) Uani 1 1 d . . . . .
H7BA H -0.4019 0.2439 0.2259 0.050 Uiso 1 1 calc R U . . .
C7A C 1.0341(4) 0.2437(3) 0.3767(3) 0.0334(10) Uani 1 1 d . . . . .
H7AA H 1.0804 0.2183 0.4120 0.040 Uiso 1 1 calc R U . . .
C8B C 0.5052(3) 0.0664(3) 0.0729(3) 0.0417(12) Uani 1 1 d . . . . .
H8BA H 0.5584 0.0233 0.0975 0.050 Uiso 1 1 calc R U . . .
C8A C 0.9024(4) 0.3212(3) 0.2739(3) 0.0355(10) Uani 1 1 d . . . . .
H8AA H 0.8568 0.3479 0.2381 0.043 Uiso 1 1 calc R U . . .
C9B C -0.2420(3) 0.2393(3) 0.1739(3) 0.0316(9) Uani 1 1 d . . . . .
H9BA H -0.2405 0.3048 0.1435 0.038 Uiso 1 1 calc R U . . .
C9A C 0.9040(4) 0.2252(3) 0.3224(3) 0.0439(12) Uani 1 1 d . . . . .
H9AA H 0.8589 0.1875 0.3205 0.053 Uiso 1 1 calc R U . . .
C10B C 0.2899(3) 0.1505(3) 0.2982(3) 0.0319(10) Uani 1 1 d . . . . .
H10A H 0.2884 0.0868 0.3345 0.038 Uiso 1 1 calc R U . . .
C10A C 1.4620(3) 0.6760(3) -0.0407(3) 0.0405(11) Uani 1 1 d . . . . .
H10B H 1.4824 0.7138 -0.0965 0.049 Uiso 1 1 calc R U . . .
C11B C 0.0483(3) -0.2578(2) 0.3809(2) 0.0334(10) Uani 1 1 d . . . . .
H11A H 0.0931 -0.2816 0.4174 0.040 Uiso 1 1 calc R U . . .
C11A C 1.5379(3) 0.6149(3) -0.0020(3) 0.0384(11) Uani 1 1 d . . . . .
H11B H 1.6099 0.6103 -0.0316 0.046 Uiso 1 1 calc R U . . .
C12B C 0.3498(3) 0.1911(3) 0.0000(3) 0.0342(10) Uani 1 1 d . . . . .
H12A H 0.2964 0.2331 -0.0250 0.041 Uiso 1 1 calc R U . . .
C12A C 1.2504(3) 0.7671(3) 0.1880(3) 0.0345(10) Uani 1 1 d . . . . .
H12B H 1.2213 0.7924 0.1421 0.041 Uiso 1 1 calc R U . . .
C13B C -0.0093(4) -0.3175(3) 0.3750(3) 0.0385(12) Uani 1 1 d . . . . .
H13A H -0.0040 -0.3826 0.4073 0.046 Uiso 1 1 calc R U . . .
C13A C 1.5093(3) 0.5603(3) 0.0796(3) 0.0324(10) Uani 1 1 d . . . . .
H13B H 1.5616 0.5182 0.1059 0.039 Uiso 1 1 calc R U . . .
C14B C 0.0393(3) -0.1625(2) 0.3323(2) 0.0279(9) Uani 1 1 d . . . . .
C14A C 1.1353(3) 0.3790(3) 0.4006(2) 0.0344(10) Uani 1 1 d . . . . .
H14A H 1.1249 0.4336 0.4160 0.052 Uiso 1 1 calc R U . . .
H14B H 1.2115 0.3591 0.3852 0.052 Uiso 1 1 calc R U . . .
H14C H 1.1004 0.3274 0.4465 0.052 Uiso 1 1 calc R U . . .
C15B C -0.0736(4) -0.2815(3) 0.3224(3) 0.0412(12) Uani 1 1 d . . . . .
H15A H -0.1139 -0.3212 0.3180 0.049 Uiso 1 1 calc R U . . .
C15A C 1.2448(3) 0.6723(3) 0.2383(2) 0.0273(9) Uani 1 1 d . . . . .
C16B C -0.1494(3) 0.1783(2) 0.1710(2) 0.0243(8) Uani 1 1 d . . . . .
C16A C 1.4041(3) 0.5673(2) 0.1227(2) 0.0246(8) Uani 1 1 d . . . . .
H16A H 1.3846 0.5305 0.1788 0.030 Uiso 1 1 calc R U . . .
C17B C 0.3391(3) 0.2113(3) 0.3096(3) 0.0351(10) Uani 1 1 d . . . . .
H17A H 0.3727 0.1889 0.3529 0.042 Uiso 1 1 calc R U . . .
C17A C 0.7561(3) 0.5648(3) 0.2531(3) 0.0320(10) Uani 1 1 d . . . . .
H17B H 0.7524 0.4994 0.2830 0.038 Uiso 1 1 calc R U . . .
C18B C 0.2429(3) 0.2761(2) 0.1819(2) 0.0243(8) Uani 1 1 d . . . . .
H18A H 0.2114 0.2980 0.1375 0.029 Uiso 1 1 calc R U . . .
C18A C 1.3565(3) 0.6826(3) 0.0016(2) 0.0311(9) Uani 1 1 d . . . . .
H18B H 1.3045 0.7239 -0.0254 0.037 Uiso 1 1 calc R U . . .
C19B C 0.2112(3) 0.1350(2) 0.1301(2) 0.0207(8) Uani 1 1 d . . . . .
C19A C 0.9716(4) 0.1869(3) 0.3724(3) 0.0406(12) Uani 1 1 d . . . . .
H19A H 0.9758 0.1216 0.4042 0.049 Uiso 1 1 calc R U . . .
C20B C 0.3230(3) 0.1336(2) 0.0818(2) 0.0237(8) Uani 1 1 d . . . . .
C20A C 0.7656(3) 0.7530(3) 0.1691(3) 0.0310(10) Uani 1 1 d . . . . .
H20A H 0.7703 0.8183 0.1395 0.037 Uiso 1 1 calc R U . . .
C21B C 0.2889(3) 0.3378(3) 0.1951(3) 0.0281(9) Uani 1 1 d . . . . .
H21A H 0.2859 0.4025 0.1612 0.034 Uiso 1 1 calc R U . . .
C21A C 1.3270(3) 0.6281(2) 0.0842(2) 0.0229(8) Uani 1 1 d . . . . .
C22B C -0.0435(3) 0.2115(2) 0.1240(2) 0.0212(8) Uani 1 1 d . . . . .
C22A C 1.1216(3) 0.4726(2) 0.0364(2) 0.0235(8) Uani 1 1 d . . . . .
C23B C 0.2429(3) 0.1826(2) 0.2336(2) 0.0234(8) Uani 1 1 d . . . . .
C23A C 0.9628(3) 0.7166(2) 0.1196(2) 0.0209(8) Uani 1 1 d . . . . .
C24B C 0.1272(3) -0.0283(2) 0.0401(3) 0.0260(9) Uani 1 1 d . . . . .
C24A C 1.1945(3) 0.6107(2) 0.2194(2) 0.0226(8) Uani 1 1 d . . . . .
C25B C 0.1944(3) 0.1160(2) 0.2190(2) 0.0228(8) Uani 1 1 d . . . . .
C25A C 1.2149(3) 0.6312(2) 0.1302(2) 0.0195(8) Uani 1 1 d . . . . .
C26B C 0.3392(3) 0.3051(3) 0.2579(3) 0.0318(10) Uani 1 1 d . . . . .
H26A H 0.3736 0.3466 0.2654 0.038 Uiso 1 1 calc R U . . .
C26A C 0.8556(3) 0.6881(2) 0.1660(2) 0.0234(8) Uani 1 1 d . . . . .
C27A C 0.9768(3) 0.8132(2) 0.0596(2) 0.0250(8) Uani 1 1 d . . . . .
H27A H 1.0501 0.8153 0.0265 0.038 Uiso 1 1 calc R U . . .
H27B H 0.9615 0.8570 0.0878 0.038 Uiso 1 1 calc R U . . .
H27C H 0.9279 0.8312 0.0246 0.038 Uiso 1 1 calc R U . . .
C27B C -0.0340(3) 0.3088(2) 0.0644(2) 0.0259(9) Uani 1 1 d . . . . .
H27D H 0.0388 0.3135 0.0305 0.039 Uiso 1 1 calc R U . . .
H27E H -0.0511 0.3524 0.0930 0.039 Uiso 1 1 calc R U . . .
H27F H -0.0835 0.3250 0.0302 0.039 Uiso 1 1 calc R U . . .
C28A C 1.0271(3) 0.3391(2) 0.3277(2) 0.0251(9) Uani 1 1 d . . . . .
C28B C 0.0983(3) -0.0943(3) 0.3341(2) 0.0267(9) Uani 1 1 d . . . . .
C29A C 1.0884(3) 0.4048(2) 0.3307(2) 0.0248(9) Uani 1 1 d . . . . .
C29B C 0.1469(4) -0.1178(3) 0.4022(3) 0.0367(11) Uani 1 1 d . . . . .
H29A H 0.1320 -0.0641 0.4194 0.055 Uiso 1 1 calc R U . . .
H29B H 0.2240 -0.1326 0.3847 0.055 Uiso 1 1 calc R U . . .
H29C H 0.1170 -0.1725 0.4476 0.055 Uiso 1 1 calc R U . . .
O91 O 0.4653(14) 0.9980(12) 0.4221(12) 0.182(7) Uiso 0.5 1 d . . P . .
C91 C 0.479(2) 0.987(2) 0.503(2) 0.130(7) Uiso 0.5 1 d . . P . .
O92 O 0.3185(13) 0.7991(11) 0.5310(10) 0.161(6) Uiso 0.5 1 d . . P . .
C92 C 0.3795(17) 0.8247(14) 0.4564(14) 0.129(7) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N5A 1.970(3) . ?
Zn1 N2A 2.073(3) . ?
Zn1 N1A 2.099(3) . ?
Zn1 N3A 2.118(3) . ?
Zn1 N4A 2.119(3) . ?
Zn2 N5B 1.972(3) . ?
Zn2 N2B 2.073(3) . ?
Zn2 N4B 2.079(3) . ?
Zn2 N3B 2.107(3) . ?
Zn2 N1B 2.123(3) . ?
Zn3 N1C 1.953(5) . ?
Zn3 N2C 1.955(4) . ?
Zn3 N4C 1.971(4) . ?
Zn3 N3C 1.983(4) . ?
S1 C4C 1.615(5) . ?
S2 C1C 1.627(12) . ?
C1C N1C 1.174(12) . ?
S2' C1' 1.625(13) . ?
C1' N1C 1.155(13) . ?
S2'' C1'' 1.593(15) . ?
C1'' N1C 1.124(14) . ?
S3 C3C 1.628(5) . ?
S4 C22A 1.630(4) . ?
S5 C24B 1.628(4) . ?
S6 C2C 1.631(5) . ?
N1B C28B 1.300(5) . ?
N1B N7B 1.399(4) . ?
N1A C8A 1.333(5) . ?
N1A C28A 1.338(5) . ?
N2A C17A 1.347(5) . ?
N2A C26A 1.362(4) . ?
N2B C14B 1.341(6) . ?
N2B C6B 1.344(5) . ?
N2C C3C 1.150(6) . ?
N3A C29A 1.298(5) . ?
N3A N7A 1.408(4) . ?
N3B C22B 1.289(4) . ?
N3B N6B 1.394(4) . ?
N3C C2C 1.153(5) . ?
N4A C23A 1.292(4) . ?
N4A N6A 1.388(4) . ?
N4B C2B 1.342(5) . ?
N4B C16B 1.364(5) . ?
N4C C4C 1.157(5) . ?
N5A C22A 1.166(5) . ?
N5B C24B 1.168(5) . ?
N6A C25A 1.290(5) . ?
N6B C19B 1.281(5) . ?
N7A C24A 1.282(5) . ?
N7B C25B 1.284(5) . ?
C1B C8B 1.379(7) . ?
C1B C3B 1.395(7) . ?
C1A C2A 1.383(8) . ?
C1A C12A 1.390(6) . ?
C2B C4B 1.371(6) . ?
C2A C3A 1.382(8) . ?
C3B C12B 1.381(6) . ?
C3A C4A 1.400(7) . ?
C4B C7B 1.383(7) . ?
C4A C15A 1.387(6) . ?
C5B C20B 1.386(5) . ?
C5B C8B 1.387(6) . ?
C5A C6A 1.371(6) . ?
C5A C20A 1.398(6) . ?
C6B C15B 1.395(6) . ?
C6A C17A 1.381(6) . ?
C7B C9B 1.391(6) . ?
C7A C19A 1.388(6) . ?
C7A C28A 1.398(5) . ?
C8A C9A 1.403(6) . ?
C9B C16B 1.382(5) . ?
C9A C19A 1.365(7) . ?
C10B C17B 1.386(6) . ?
C10B C23B 1.391(6) . ?
C10A C11A 1.383(6) . ?
C10A C18A 1.386(6) . ?
C11B C13B 1.392(6) . ?
C11B C14B 1.396(5) . ?
C11A C13A 1.385(6) . ?
C12B C20B 1.398(6) . ?
C12A C15A 1.400(6) . ?
C13B C15B 1.368(7) . ?
C13A C16A 1.388(5) . ?
C14B C28B 1.480(6) . ?
C14A C29A 1.489(6) . ?
C15A C24A 1.492(5) . ?
C16B C22B 1.489(5) . ?
C16A C21A 1.392(5) . ?
C17B C26B 1.390(6) . ?
C18B C23B 1.387(5) . ?
C18B C21B 1.389(5) . ?
C18A C21A 1.400(5) . ?
C19B C20B 1.482(5) . ?
C19B C25B 1.514(5) . ?
C20A C26A 1.391(5) . ?
C21B C26B 1.390(6) . ?
C21A C25A 1.476(5) . ?
C22B C27B 1.481(5) . ?
C23B C25B 1.492(5) . ?
C23A C27A 1.480(5) . ?
C23A C26A 1.481(5) . ?
C24A C25A 1.507(5) . ?
C28A C29A 1.480(6) . ?
C28B C29B 1.483(6) . ?
O91 C91 1.51(3) . ?
O91 C91 1.89(4) 2_676 ?
C91 C91 0.71(5) 2_676 ?
C91 O91 1.89(4) 2_676 ?
O92 C92 1.32(2) . ?

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
N5A Zn1 N2A 124.24(13) . . ?
N5A Zn1 N1A 98.69(12) . . ?
N2A Zn1 N1A 104.51(12) . . ?
N5A Zn1 N3A 114.07(12) . . ?
N2A Zn1 N3A 119.91(12) . . ?
N1A Zn1 N3A 78.35(12) . . ?
N5A Zn1 N4A 94.12(12) . . ?
N2A Zn1 N4A 76.43(11) . . ?
N1A Zn1 N4A 163.38(13) . . ?
N3A Zn1 N4A 86.79(12) . . ?
N5B Zn2 N2B 97.87(13) . . ?
N5B Zn2 N4B 122.77(14) . . ?
N2B Zn2 N4B 104.62(13) . . ?
N5B Zn2 N3B 94.21(12) . . ?
N2B Zn2 N3B 164.34(14) . . ?
N4B Zn2 N3B 76.72(12) . . ?
N5B Zn2 N1B 114.41(13) . . ?
N2B Zn2 N1B 78.22(13) . . ?
N4B Zn2 N1B 121.36(13) . . ?
N3B Zn2 N1B 87.74(12) . . ?
N1C Zn3 N2C 111.9(2) . . ?
N1C Zn3 N4C 110.1(2) . . ?
N2C Zn3 N4C 104.95(17) . . ?
N1C Zn3 N3C 105.3(2) . . ?
N2C Zn3 N3C 111.99(17) . . ?
N4C Zn3 N3C 112.71(16) . . ?
N1C C1C S2 177(2) . . ?
N1C C1' S2' 165(3) . . ?
N1C C1'' S2'' 171(4) . . ?
C28B N1B N7B 113.3(3) . . ?
C28B N1B Zn2 114.4(3) . . ?
N7B N1B Zn2 129.6(2) . . ?
C8A N1A C28A 119.5(3) . . ?
C8A N1A Zn1 126.5(3) . . ?
C28A N1A Zn1 112.7(2) . . ?
C1'' N1C Zn3 158(4) . . ?
C1' N1C Zn3 150.8(17) . . ?
C1C N1C Zn3 149.6(14) . . ?
C17A N2A C26A 117.7(3) . . ?
C17A N2A Zn1 127.2(3) . . ?
C26A N2A Zn1 115.1(2) . . ?
C14B N2B C6B 119.5(3) . . ?
C14B N2B Zn2 114.2(3) . . ?
C6B N2B Zn2 125.2(3) . . ?
C3C N2C Zn3 163.5(4) . . ?
C29A N3A N7A 112.6(3) . . ?
C29A N3A Zn1 114.6(3) . . ?
N7A N3A Zn1 129.9(2) . . ?
C22B N3B N6B 120.2(3) . . ?
C22B N3B Zn2 116.6(2) . . ?
N6B N3B Zn2 115.7(2) . . ?
C2C N3C Zn3 169.6(3) . . ?
C23A N4A N6A 120.1(3) . . ?
C23A N4A Zn1 116.2(2) . . ?
N6A N4A Zn1 116.5(2) . . ?
C2B N4B C16B 117.6(3) . . ?
C2B N4B Zn2 127.6(3) . . ?
C16B N4B Zn2 114.7(2) . . ?
C4C N4C Zn3 174.5(4) . . ?
C22A N5A Zn1 166.8(3) . . ?
C24B N5B Zn2 165.7(3) . . ?
C25A N6A N4A 115.7(3) . . ?
C19B N6B N3B 115.4(3) . . ?
C24A N7A N3A 119.3(3) . . ?
C25B N7B N1B 119.2(3) . . ?
C8B C1B C3B 120.5(4) . . ?
C2A C1A C12A 119.8(5) . . ?
N3C C2C S6 178.1(4) . . ?
N4B C2B C4B 123.0(4) . . ?
C3A C2A C1A 120.2(5) . . ?
N2C C3C S3 178.8(5) . . ?
C12B C3B C1B 119.6(4) . . ?
C2A C3A C4A 120.6(5) . . ?
N4C C4C S1 178.0(4) . . ?
C2B C4B C7B 119.7(4) . . ?
C15A C4A C3A 119.4(5) . . ?
C20B C5B C8B 120.2(4) . . ?
C6A C5A C20A 119.6(4) . . ?
N2B C6B C15B 121.7(5) . . ?
C5A C6A C17A 118.9(4) . . ?
C4B C7B C9B 118.4(4) . . ?
C19A C7A C28A 118.3(4) . . ?
C1B C8B C5B 119.8(4) . . ?
N1A C8A C9A 121.7(5) . . ?
C16B C9B C7B 119.1(4) . . ?
C19A C9A C8A 118.8(5) . . ?
C17B C10B C23B 120.0(4) . . ?
C11A C10A C18A 120.4(4) . . ?
C13B C11B C14B 118.8(4) . . ?
C10A C11A C13A 120.3(4) . . ?
C3B C12B C20B 120.0(4) . . ?
C1A C12A C15A 120.3(5) . . ?
C15B C13B C11B 119.5(4) . . ?
C11A C13A C16A 119.7(4) . . ?
N2B C14B C11B 121.4(4) . . ?
N2B C14B C28B 116.1(3) . . ?
C11B C14B C28B 122.5(4) . . ?
C13B C15B C6B 119.0(4) . . ?
C4A C15A C12A 119.7(4) . . ?
C4A C15A C24A 120.1(4) . . ?
C12A C15A C24A 120.2(4) . . ?
N4B C16B C9B 122.2(4) . . ?
N4B C16B C22B 115.3(3) . . ?
C9B C16B C22B 122.4(3) . . ?
C13A C16A C21A 120.4(4) . . ?
C10B C17B C26B 120.3(4) . . ?
N2A C17A C6A 123.2(4) . . ?
C23B C18B C21B 120.1(4) . . ?
C10A C18A C21A 119.7(4) . . ?
N6B C19B C20B 118.0(3) . . ?
N6B C19B C25B 125.1(3) . . ?
C20B C19B C25B 116.4(3) . . ?
C9A C19A C7A 119.8(4) . . ?
C5B C20B C12B 119.8(4) . . ?
C5B C20B C19B 119.2(3) . . ?
C12B C20B C19B 120.9(4) . . ?
C26A C20A C5A 118.4(4) . . ?
C18B C21B C26B 120.1(4) . . ?
C16A C21A C18A 119.4(3) . . ?
C16A C21A C25A 119.6(3) . . ?
C18A C21A C25A 120.9(3) . . ?
N3B C22B C27B 125.4(3) . . ?
N3B C22B C16B 113.5(3) . . ?
C27B C22B C16B 121.1(3) . . ?
N5A C22A S4 179.2(4) . . ?
C18B C23B C10B 119.8(4) . . ?
C18B C23B C25B 120.2(4) . . ?
C10B C23B C25B 120.0(3) . . ?
N4A C23A C27A 125.7(3) . . ?
N4A C23A C26A 113.3(3) . . ?
C27A C23A C26A 121.0(3) . . ?
N5B C24B S5 178.7(4) . . ?
N7A C24A C15A 114.8(4) . . ?
N7A C24A C25A 131.1(4) . . ?
C15A C24A C25A 114.1(3) . . ?
N7B C25B C23B 116.0(4) . . ?
N7B C25B C19B 130.7(4) . . ?
C23B C25B C19B 113.3(3) . . ?
N6A C25A C21A 118.4(3) . . ?
N6A C25A C24A 124.4(3) . . ?
C21A C25A C24A 116.7(3) . . ?
C21B C26B C17B 119.6(4) . . ?
N2A C26A C20A 122.1(3) . . ?
N2A C26A C23A 115.5(3) . . ?
C20A C26A C23A 122.3(3) . . ?
N1A C28A C7A 121.8(4) . . ?
N1A C28A C29A 116.6(3) . . ?
C7A C28A C29A 121.5(4) . . ?
N1B C28B C14B 115.5(4) . . ?
N1B C28B C29B 123.8(4) . . ?
C14B C28B C29B 120.6(3) . . ?
N3A C29A C28A 115.5(4) . . ?
N3A C29A C14A 123.8(4) . . ?
C28A C29A C14A 120.7(3) . . ?
C91 O91 C91 20.6(17) . 2_676 ?
C91 C91 O91 111(6) 2_676 . ?
C91 C91 O91 48(5) 2_676 2_676 ?
O91 C91 O91 159.4(17) . 2_676 ?

_refine_diff_density_max         2.061
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.105

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1901202'
loop_
_audit_author_name
_audit_author_address
'Damir Safin'
;University of Tyumen
Russia
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-07-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was low diffracting. 
          All samples tested had limited diffraction at high angles
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      21.81 Degree
RESPONSE: The crystal was low diffracting
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 N9 Zn, C H4 Cl3 O Zn, 3(C H4 O)'
_chemical_formula_sum            'C42 H44 Cl3 N9 O4 Zn2'
_chemical_formula_weight         975.95

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.836(4)
_cell_length_b                   14.385(4)
_cell_length_c                   14.807(4)
_cell_angle_alpha                68.045(3)
_cell_angle_beta                 83.861(3)
_cell_angle_gamma                78.264(3)
_cell_volume                     2287.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    917
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      20.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.199
_exptl_absorpt_coefficient_mu    1.274
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_T_max  0.7857
_exptl_absorpt_process_details   sadabs

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15639
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.484
_diffrn_reflns_theta_max         21.807
_diffrn_reflns_theta_full        21.807
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5424
_reflns_number_gt                4305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 (Bruker, 2007)'
_computing_cell_refinement       'Bruker SAINT  (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT  (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+7.3026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5424
_refine_ls_number_parameters     552
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.04752(6) 0.40323(5) 0.10257(5) 0.0209(2) Uani 1 1 d . . . . .
N1 N -0.0382(4) 0.2789(3) 0.1943(3) 0.0227(12) Uani 1 1 d . . . . .
N2 N 0.1132(4) 0.2825(3) 0.0504(3) 0.0189(11) Uani 1 1 d . . . . .
N3 N 0.2019(4) 0.2950(3) -0.0197(3) 0.0191(11) Uani 1 1 d . . . . .
N4 N 0.3077(4) 0.2694(3) 0.1816(3) 0.0216(12) Uani 1 1 d . . . . .
N5 N 0.2256(4) 0.3577(3) 0.1651(3) 0.0200(11) Uani 1 1 d . . . . .
N6 N 0.0416(4) 0.4913(3) 0.1871(3) 0.0214(12) Uani 1 1 d . . . . .
N7 N -0.1112(4) 0.4788(3) 0.0283(3) 0.0214(11) Uani 1 1 d . . . . .
N8 N -0.1824(5) 0.4361(4) 0.0237(4) 0.0320(14) Uani 1 1 d . . . . .
N9 N -0.2565(6) 0.3941(5) 0.0183(4) 0.0539(18) Uani 1 1 d . . . . .
C1 C 0.0705(5) 0.1996(4) 0.0869(4) 0.0204(14) Uani 1 1 d . . . . .
C1S C 0.6364(7) 0.8769(6) 0.5409(6) 0.054(2) Uani 1 1 d . . . . .
H1SA H 0.5928 0.9391 0.5490 0.081 Uiso 1 1 calc R U . . .
H1SB H 0.5846 0.8442 0.5199 0.081 Uiso 1 1 calc R U . . .
H1SC H 0.6695 0.8301 0.6030 0.081 Uiso 1 1 calc R U . . .
C2 C 0.3055(5) 0.2780(4) 0.0093(4) 0.0202(14) Uani 1 1 d . . . . .
C3 C 0.3383(5) 0.2319(4) 0.1145(4) 0.0202(14) Uani 1 1 d . . . . .
C4 C 0.2439(5) 0.4183(4) 0.2068(4) 0.0225(14) Uani 1 1 d . . . . .
C11 C -0.0241(5) 0.2005(4) 0.1619(4) 0.0194(14) Uani 1 1 d . . . . .
C12 C -0.0920(5) 0.1262(5) 0.1981(5) 0.0289(15) Uani 1 1 d . . . . .
H12A H -0.0817 0.0724 0.1739 0.035 Uiso 1 1 calc R U . . .
C13 C -0.1760(5) 0.1311(5) 0.2706(5) 0.0335(16) Uani 1 1 d . . . . .
H13A H -0.2235 0.0806 0.2967 0.040 Uiso 1 1 calc R U . . .
C14 C -0.1892(5) 0.2109(5) 0.3041(5) 0.0318(16) Uani 1 1 d . . . . .
H14A H -0.2454 0.2159 0.3537 0.038 Uiso 1 1 calc R U . . .
C15 C -0.1188(5) 0.2830(4) 0.2637(4) 0.0263(15) Uani 1 1 d . . . . .
H15A H -0.1281 0.3379 0.2863 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3997(5) 0.2959(4) -0.0676(4) 0.0198(14) Uani 1 1 d . . . . .
C22 C 0.5081(5) 0.3033(4) -0.0457(5) 0.0240(14) Uani 1 1 d . . . . .
H22A H 0.5217 0.2987 0.0180 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5976(6) 0.3174(4) -0.1174(5) 0.0295(16) Uani 1 1 d . . . . .
H23A H 0.6718 0.3220 -0.1023 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5765(5) 0.3246(4) -0.2107(5) 0.0289(16) Uani 1 1 d . . . . .
H24A H 0.6369 0.3336 -0.2593 0.035 Uiso 1 1 calc R U . . .
C25 C 0.4682(5) 0.3189(4) -0.2333(5) 0.0275(15) Uani 1 1 d . . . . .
H25A H 0.4543 0.3249 -0.2975 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3797(5) 0.3044(4) -0.1622(4) 0.0257(15) Uani 1 1 d . . . . .
H26A H 0.3056 0.3003 -0.1779 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4187(5) 0.1319(4) 0.1451(4) 0.0228(14) Uani 1 1 d . . . . .
C32 C 0.4933(5) 0.1051(4) 0.2209(4) 0.0260(15) Uani 1 1 d . . . . .
H32A H 0.4962 0.1517 0.2518 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5640(5) 0.0093(5) 0.2511(5) 0.0294(15) Uani 1 1 d . . . . .
H33A H 0.6151 -0.0089 0.3027 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5607(5) -0.0593(5) 0.2070(5) 0.0284(15) Uani 1 1 d . . . . .
H34A H 0.6092 -0.1242 0.2285 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4869(5) -0.0338(4) 0.1317(5) 0.0278(15) Uani 1 1 d . . . . .
H35A H 0.4838 -0.0813 0.1019 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4167(5) 0.0628(4) 0.0998(4) 0.0239(14) Uani 1 1 d . . . . .
H36A H 0.3674 0.0814 0.0469 0.029 Uiso 1 1 calc R U . . .
C41 C 0.1449(5) 0.4957(4) 0.2167(4) 0.0207(14) Uani 1 1 d . . . . .
C42 C 0.1535(5) 0.5659(4) 0.2580(4) 0.0258(15) Uani 1 1 d . . . . .
H42A H 0.2265 0.5703 0.2756 0.031 Uiso 1 1 calc R U . . .
C43 C 0.0537(6) 0.6302(5) 0.2735(5) 0.0311(16) Uani 1 1 d . . . . .
H43A H 0.0582 0.6787 0.3017 0.037 Uiso 1 1 calc R U . . .
C44 C -0.0507(5) 0.6221(4) 0.2476(4) 0.0274(15) Uani 1 1 d . . . . .
H44A H -0.1199 0.6632 0.2595 0.033 Uiso 1 1 calc R U . . .
C45 C -0.0529(5) 0.5529(4) 0.2039(4) 0.0262(15) Uani 1 1 d . . . . .
H45A H -0.1252 0.5487 0.1847 0.031 Uiso 1 1 calc R U . . .
C111 C 0.1122(5) 0.1080(4) 0.0591(5) 0.0251(15) Uani 1 1 d . . . . .
C112 C 0.1386(5) 0.0115(4) 0.1305(5) 0.0291(15) Uani 1 1 d . . . . .
H11A H 0.1272 0.0031 0.1974 0.035 Uiso 1 1 calc R U . . .
C113 C 0.1817(6) -0.0725(5) 0.1045(5) 0.0350(17) Uani 1 1 d . . . . .
H11B H 0.2000 -0.1383 0.1532 0.042 Uiso 1 1 calc R U . . .
C114 C 0.1980(6) -0.0597(5) 0.0060(5) 0.0398(18) Uani 1 1 d . . . . .
H11C H 0.2289 -0.1168 -0.0122 0.048 Uiso 1 1 calc R U . . .
C115 C 0.1692(6) 0.0357(5) -0.0653(5) 0.0342(17) Uani 1 1 d . . . . .
H11D H 0.1790 0.0439 -0.1322 0.041 Uiso 1 1 calc R U . . .
C116 C 0.1261(5) 0.1190(5) -0.0388(5) 0.0296(15) Uani 1 1 d . . . . .
H11E H 0.1058 0.1844 -0.0878 0.036 Uiso 1 1 calc R U . . .
C411 C 0.3575(5) 0.4107(4) 0.2471(4) 0.0234(14) Uani 1 1 d . . . . .
C412 C 0.3663(5) 0.3961(4) 0.3447(5) 0.0278(15) Uani 1 1 d . . . . .
H41A H 0.2999 0.3898 0.3872 0.033 Uiso 1 1 calc R U . . .
C413 C 0.4729(6) 0.3909(5) 0.3797(5) 0.0345(17) Uani 1 1 d . . . . .
H41B H 0.4794 0.3804 0.4463 0.041 Uiso 1 1 calc R U . . .
C414 C 0.5698(6) 0.4009(5) 0.3176(6) 0.0409(19) Uani 1 1 d . . . . .
H41C H 0.6424 0.3982 0.3413 0.049 Uiso 1 1 calc R U . . .
C415 C 0.5601(6) 0.4150(5) 0.2212(5) 0.0350(17) Uani 1 1 d . . . . .
H41D H 0.6264 0.4220 0.1786 0.042 Uiso 1 1 calc R U . . .
C416 C 0.4560(5) 0.4190(4) 0.1857(5) 0.0280(15) Uani 1 1 d . . . . .
H41E H 0.4509 0.4274 0.1194 0.034 Uiso 1 1 calc R U . . .
Zn2 Zn 0.83435(7) 0.78623(5) 0.43574(5) 0.0302(2) Uani 1 1 d . . . . .
Cl1 Cl 0.92613(14) 0.68565(13) 0.57445(12) 0.0401(5) Uani 1 1 d . . . . .
Cl2 Cl 0.71007(15) 0.71155(13) 0.39536(12) 0.0400(4) Uani 1 1 d . . . . .
Cl3 Cl 0.95311(18) 0.86383(12) 0.31680(13) 0.0492(5) Uani 1 1 d . . . . .
O1S O 0.7276(4) 0.9022(3) 0.4686(3) 0.0397(12) Uani 1 1 d . . . . .
H1 H 0.7787 0.9196 0.4911 0.059 Uiso 1 1 calc R U . . .
C2S C -0.3581(8) 0.1615(7) 0.6191(6) 0.070(3) Uani 1 1 d . . . . .
H2S1 H -0.3201 0.1596 0.6756 0.105 Uiso 1 1 calc R U . . .
H2S2 H -0.3797 0.0952 0.6327 0.105 Uiso 1 1 calc R U . . .
H2S3 H -0.4275 0.2143 0.6061 0.105 Uiso 1 1 calc R U . . .
O2S O -0.2804(4) 0.1839(4) 0.5358(4) 0.0485(13) Uani 1 1 d D . . . .
H2S H -0.248(5) 0.232(6) 0.532(5) 0.073 Uiso 1 1 d D U . . .
C3S C 0.2141(8) 0.5551(6) 0.5147(7) 0.069(3) Uani 1 1 d . . . . .
H3S1 H 0.2944 0.5380 0.4936 0.103 Uiso 1 1 calc R U . . .
H3S2 H 0.1647 0.5228 0.4909 0.103 Uiso 1 1 calc R U . . .
H3S3 H 0.2083 0.5306 0.5861 0.103 Uiso 1 1 calc R U . . .
O3S O 0.1783(6) 0.6606(5) 0.4772(8) 0.124(3) Uani 1 1 d D U . . .
H3S H 0.107(3) 0.682(11) 0.472(12) 0.186 Uiso 1 1 d D U . . .
C4S C 0.8984(8) 0.9535(6) 0.6063(7) 0.068(3) Uani 1 1 d . . . . .
H4S1 H 0.9477 0.9952 0.6172 0.102 Uiso 1 1 calc R U . . .
H4S2 H 0.9466 0.8926 0.5989 0.102 Uiso 1 1 calc R U . . .
H4S3 H 0.8443 0.9332 0.6621 0.102 Uiso 1 1 calc R U . . .
O4S O 0.8364(5) 1.0100(4) 0.5216(4) 0.0535(14) Uani 1 1 d . . . . .
H4S H 0.8144 1.0703 0.5190 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N6 2.075(5) . ?
Zn1 N2 2.132(4) . ?
Zn1 N7 2.153(5) . ?
Zn1 N1 2.167(5) . ?
Zn1 N7 2.225(5) 2_565 ?
Zn1 N5 2.265(5) . ?
N1 C15 1.335(7) . ?
N1 C11 1.356(7) . ?
N2 C1 1.294(7) . ?
N2 N3 1.384(6) . ?
N3 C2 1.288(7) . ?
N4 C3 1.286(7) . ?
N4 N5 1.390(6) . ?
N5 C4 1.303(7) . ?
N6 C45 1.342(7) . ?
N6 C41 1.363(7) . ?
N7 N8 1.161(7) . ?
N7 Zn1 2.225(5) 2_565 ?
N8 N9 1.185(8) . ?
C1 C11 1.492(8) . ?
C1 C111 1.498(8) . ?
C1S O1S 1.437(8) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2 C21 1.494(8) . ?
C2 C3 1.507(8) . ?
C3 C31 1.493(8) . ?
C4 C41 1.478(8) . ?
C4 C411 1.496(8) . ?
C11 C12 1.381(8) . ?
C12 C13 1.395(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(9) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C21 C22 1.390(8) . ?
C21 C26 1.401(8) . ?
C22 C23 1.405(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.392(8) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.392(8) . ?
C31 C36 1.398(8) . ?
C32 C33 1.396(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.403(8) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C42 1.386(8) . ?
C42 C43 1.400(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.371(9) . ?
C43 H43A 0.9500 . ?
C44 C45 1.381(8) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C111 C112 1.393(9) . ?
C111 C116 1.394(9) . ?
C112 C113 1.387(9) . ?
C112 H11A 0.9500 . ?
C113 C114 1.396(9) . ?
C113 H11B 0.9500 . ?
C114 C115 1.385(9) . ?
C114 H11C 0.9500 . ?
C115 C116 1.382(9) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C411 C412 1.392(9) . ?
C411 C416 1.397(8) . ?
C412 C413 1.393(9) . ?
C412 H41A 0.9500 . ?
C413 C414 1.387(10) . ?
C413 H41B 0.9500 . ?
C414 C415 1.379(10) . ?
C414 H41C 0.9500 . ?
C415 C416 1.373(9) . ?
C415 H41D 0.9500 . ?
C416 H41E 0.9500 . ?
Zn2 O1S 2.058(4) . ?
Zn2 Cl3 2.228(2) . ?
Zn2 Cl2 2.2331(19) . ?
Zn2 Cl1 2.2600(18) . ?
O1S H1 0.8400 . ?
C2S O2S 1.432(9) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O2S H2S 0.84(2) . ?
C3S O3S 1.396(10) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O3S H3S 0.84(2) . ?
C4S O4S 1.401(9) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O4S H4S 0.8400 . ?

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
N6 Zn1 N2 156.81(18) . . ?
N6 Zn1 N7 98.01(18) . . ?
N2 Zn1 N7 105.12(17) . . ?
N6 Zn1 N1 103.74(18) . . ?
N2 Zn1 N1 75.26(18) . . ?
N7 Zn1 N1 89.25(18) . . ?
N6 Zn1 N7 92.08(18) . 2_565 ?
N2 Zn1 N7 93.85(17) . 2_565 ?
N7 Zn1 N7 79.2(2) . 2_565 ?
N1 Zn1 N7 161.64(19) . 2_565 ?
N6 Zn1 N5 75.96(17) . . ?
N2 Zn1 N5 81.65(16) . . ?
N7 Zn1 N5 167.46(18) . . ?
N1 Zn1 N5 102.80(17) . . ?
N7 Zn1 N5 89.89(18) 2_565 . ?
C15 N1 C11 118.8(5) . . ?
C15 N1 Zn1 125.6(4) . . ?
C11 N1 Zn1 113.9(4) . . ?
C1 N2 N3 122.6(5) . . ?
C1 N2 Zn1 118.9(4) . . ?
N3 N2 Zn1 118.6(3) . . ?
C2 N3 N2 117.7(5) . . ?
C3 N4 N5 121.1(5) . . ?
C4 N5 N4 115.3(5) . . ?
C4 N5 Zn1 112.2(4) . . ?
N4 N5 Zn1 131.4(3) . . ?
C45 N6 C41 118.3(5) . . ?
C45 N6 Zn1 124.9(4) . . ?
C41 N6 Zn1 116.3(4) . . ?
N8 N7 Zn1 123.4(4) . . ?
N8 N7 Zn1 121.8(4) . 2_565 ?
Zn1 N7 Zn1 100.8(2) . 2_565 ?
N7 N8 N9 178.8(7) . . ?
N2 C1 C11 114.5(5) . . ?
N2 C1 C111 124.0(5) . . ?
C11 C1 C111 121.5(5) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N3 C2 C21 117.0(5) . . ?
N3 C2 C3 124.3(5) . . ?
C21 C2 C3 118.4(5) . . ?
N4 C3 C31 115.3(5) . . ?
N4 C3 C2 127.9(5) . . ?
C31 C3 C2 116.8(5) . . ?
N5 C4 C41 117.2(5) . . ?
N5 C4 C411 123.3(5) . . ?
C41 C4 C411 119.6(5) . . ?
N1 C11 C12 121.5(5) . . ?
N1 C11 C1 115.5(5) . . ?
C12 C11 C1 122.9(5) . . ?
C11 C12 C13 119.2(6) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C14 C13 C12 119.0(6) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C15 C14 C13 118.5(6) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
N1 C15 C14 122.9(6) . . ?
N1 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
C22 C21 C26 119.5(5) . . ?
C22 C21 C2 120.3(5) . . ?
C26 C21 C2 120.2(5) . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 119.4(6) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C21 120.2(6) . . ?
C25 C26 H26A 119.9 . . ?
C21 C26 H26A 119.9 . . ?
C32 C31 C36 119.4(5) . . ?
C32 C31 C3 120.6(5) . . ?
C36 C31 C3 119.9(5) . . ?
C31 C32 C33 119.6(6) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C34 C33 C32 120.9(6) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C33 C34 C35 120.2(6) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C31 C36 C35 120.5(6) . . ?
C31 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
N6 C41 C42 121.0(5) . . ?
N6 C41 C4 116.1(5) . . ?
C42 C41 C4 122.8(5) . . ?
C41 C42 C43 119.5(6) . . ?
C41 C42 H42A 120.3 . . ?
C43 C42 H42A 120.3 . . ?
C44 C43 C42 119.1(6) . . ?
C44 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
C43 C44 C45 118.6(6) . . ?
C43 C44 H44A 120.7 . . ?
C45 C44 H44A 120.7 . . ?
N6 C45 C44 123.5(6) . . ?
N6 C45 H45A 118.3 . . ?
C44 C45 H45A 118.3 . . ?
C112 C111 C116 119.4(5) . . ?
C112 C111 C1 120.5(5) . . ?
C116 C111 C1 120.0(5) . . ?
C113 C112 C111 120.3(6) . . ?
C113 C112 H11A 119.8 . . ?
C111 C112 H11A 119.8 . . ?
C112 C113 C114 119.5(6) . . ?
C112 C113 H11B 120.2 . . ?
C114 C113 H11B 120.2 . . ?
C115 C114 C113 120.4(6) . . ?
C115 C114 H11C 119.8 . . ?
C113 C114 H11C 119.8 . . ?
C116 C115 C114 119.8(6) . . ?
C116 C115 H11D 120.1 . . ?
C114 C115 H11D 120.1 . . ?
C115 C116 C111 120.5(6) . . ?
C115 C116 H11E 119.7 . . ?
C111 C116 H11E 119.7 . . ?
C412 C411 C416 119.6(6) . . ?
C412 C411 C4 121.0(5) . . ?
C416 C411 C4 119.4(5) . . ?
C411 C412 C413 119.7(6) . . ?
C411 C412 H41A 120.2 . . ?
C413 C412 H41A 120.2 . . ?
C414 C413 C412 120.2(6) . . ?
C414 C413 H41B 119.9 . . ?
C412 C413 H41B 119.9 . . ?
C415 C414 C413 119.5(6) . . ?
C415 C414 H41C 120.2 . . ?
C413 C414 H41C 120.2 . . ?
C416 C415 C414 121.0(6) . . ?
C416 C415 H41D 119.5 . . ?
C414 C415 H41D 119.5 . . ?
C415 C416 C411 119.9(6) . . ?
C415 C416 H41E 120.0 . . ?
C411 C416 H41E 120.0 . . ?
O1S Zn2 Cl3 104.72(13) . . ?
O1S Zn2 Cl2 102.73(15) . . ?
Cl3 Zn2 Cl2 116.37(8) . . ?
O1S Zn2 Cl1 105.58(14) . . ?
Cl3 Zn2 Cl1 112.89(8) . . ?
Cl2 Zn2 Cl1 112.98(7) . . ?
C1S O1S Zn2 118.4(4) . . ?
C1S O1S H1 109.5 . . ?
Zn2 O1S H1 96.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S O2S H2S 110(5) . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3S O3S H3S 116(10) . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C4S O4S H4S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 N3 C2 -96.7(6) . . . . ?
Zn1 N2 N3 C2 81.7(5) . . . . ?
C3 N4 N5 C4 -143.6(5) . . . . ?
C3 N4 N5 Zn1 49.8(7) . . . . ?
N3 N2 C1 C11 179.6(5) . . . . ?
Zn1 N2 C1 C11 1.2(6) . . . . ?
N3 N2 C1 C111 0.8(9) . . . . ?
Zn1 N2 C1 C111 -177.6(4) . . . . ?
N2 N3 C2 C21 -177.6(4) . . . . ?
N2 N3 C2 C3 8.7(8) . . . . ?
N5 N4 C3 C31 -174.5(4) . . . . ?
N5 N4 C3 C2 7.4(9) . . . . ?
N3 C2 C3 N4 -64.6(8) . . . . ?
C21 C2 C3 N4 121.8(6) . . . . ?
N3 C2 C3 C31 117.3(6) . . . . ?
C21 C2 C3 C31 -56.3(7) . . . . ?
N4 N5 C4 C41 -162.3(5) . . . . ?
Zn1 N5 C4 C41 6.9(6) . . . . ?
N4 N5 C4 C411 15.8(8) . . . . ?
Zn1 N5 C4 C411 -175.0(4) . . . . ?
C15 N1 C11 C12 0.9(8) . . . . ?
Zn1 N1 C11 C12 -165.5(4) . . . . ?
C15 N1 C11 C1 -177.9(5) . . . . ?
Zn1 N1 C11 C1 15.6(6) . . . . ?
N2 C1 C11 N1 -11.4(7) . . . . ?
C111 C1 C11 N1 167.4(5) . . . . ?
N2 C1 C11 C12 169.7(5) . . . . ?
C111 C1 C11 C12 -11.4(9) . . . . ?
N1 C11 C12 C13 -0.9(9) . . . . ?
C1 C11 C12 C13 177.8(6) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 C15 0.4(9) . . . . ?
C11 N1 C15 C14 -0.3(9) . . . . ?
Zn1 N1 C15 C14 164.5(5) . . . . ?
C13 C14 C15 N1 -0.4(9) . . . . ?
N3 C2 C21 C22 164.5(5) . . . . ?
C3 C2 C21 C22 -21.4(7) . . . . ?
N3 C2 C21 C26 -16.1(7) . . . . ?
C3 C2 C21 C26 158.0(5) . . . . ?
C26 C21 C22 C23 -1.1(8) . . . . ?
C2 C21 C22 C23 178.3(5) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
C23 C24 C25 C26 -0.9(9) . . . . ?
C24 C25 C26 C21 0.2(8) . . . . ?
C22 C21 C26 C25 0.8(8) . . . . ?
C2 C21 C26 C25 -178.6(5) . . . . ?
N4 C3 C31 C32 -27.5(8) . . . . ?
C2 C3 C31 C32 150.8(5) . . . . ?
N4 C3 C31 C36 150.3(5) . . . . ?
C2 C3 C31 C36 -31.4(8) . . . . ?
C36 C31 C32 C33 -0.7(8) . . . . ?
C3 C31 C32 C33 177.1(5) . . . . ?
C31 C32 C33 C34 -0.2(9) . . . . ?
C32 C33 C34 C35 0.1(9) . . . . ?
C33 C34 C35 C36 0.8(9) . . . . ?
C32 C31 C36 C35 1.6(8) . . . . ?
C3 C31 C36 C35 -176.2(5) . . . . ?
C34 C35 C36 C31 -1.7(9) . . . . ?
C45 N6 C41 C42 -3.6(8) . . . . ?
Zn1 N6 C41 C42 168.3(4) . . . . ?
C45 N6 C41 C4 173.2(5) . . . . ?
Zn1 N6 C41 C4 -14.9(6) . . . . ?
N5 C4 C41 N6 4.5(7) . . . . ?
C411 C4 C41 N6 -173.6(5) . . . . ?
N5 C4 C41 C42 -178.7(5) . . . . ?
C411 C4 C41 C42 3.2(8) . . . . ?
N6 C41 C42 C43 2.9(8) . . . . ?
C4 C41 C42 C43 -173.7(5) . . . . ?
C41 C42 C43 C44 0.1(9) . . . . ?
C42 C43 C44 C45 -2.2(9) . . . . ?
C41 N6 C45 C44 1.4(8) . . . . ?
Zn1 N6 C45 C44 -169.6(4) . . . . ?
C43 C44 C45 N6 1.5(9) . . . . ?
N2 C1 C111 C112 130.3(6) . . . . ?
C11 C1 C111 C112 -48.4(8) . . . . ?
N2 C1 C111 C116 -48.9(8) . . . . ?
C11 C1 C111 C116 132.3(6) . . . . ?
C116 C111 C112 C113 1.9(9) . . . . ?
C1 C111 C112 C113 -177.4(6) . . . . ?
C111 C112 C113 C114 -0.2(10) . . . . ?
C112 C113 C114 C115 -1.3(10) . . . . ?
C113 C114 C115 C116 1.2(10) . . . . ?
C114 C115 C116 C111 0.5(10) . . . . ?
C112 C111 C116 C115 -2.0(9) . . . . ?
C1 C111 C116 C115 177.2(6) . . . . ?
N5 C4 C411 C412 -122.2(6) . . . . ?
C41 C4 C411 C412 55.8(8) . . . . ?
N5 C4 C411 C416 58.2(8) . . . . ?
C41 C4 C411 C416 -123.8(6) . . . . ?
C416 C411 C412 C413 0.6(9) . . . . ?
C4 C411 C412 C413 -179.0(5) . . . . ?
C411 C412 C413 C414 0.5(9) . . . . ?
C412 C413 C414 C415 -0.7(10) . . . . ?
C413 C414 C415 C416 -0.1(10) . . . . ?
C414 C415 C416 C411 1.2(9) . . . . ?
C412 C411 C416 C415 -1.4(9) . . . . ?
C4 C411 C416 C415 178.2(5) . . . . ?

_refine_diff_density_max         0.955
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.094

