#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:33:28 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062081.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_7062081
loop_
_publ_author_name
'Roy, Sourav Singha'
'Sarkar, Sriparna'
'Antharjanam, P. K. Sudhadevi'
'Chakraborty, Debashis'
_publ_section_title
;
 Mononuclear Zn(ii) compounds supported by iminophenolate proligands
 binding in the bidentate (N, O) and tridentate (N, O, S) coordination
 mode: synthesis, characterization and polymerization studies
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              635
_journal_page_last               652
_journal_paper_doi               10.1039/D2NJ03982F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C34 H40 N2 O2 S2 Zn'
_chemical_formula_sum            'C34 H40 N2 O2 S2 Zn'
_chemical_formula_weight         638.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.7636(15)
_cell_angle_beta                 100.6798(15)
_cell_angle_gamma                108.6343(14)
_cell_formula_units_Z            2
_cell_length_a                   10.1752(4)
_cell_length_b                   11.3986(4)
_cell_length_c                   15.2282(5)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.28
_cell_volume                     1614.65(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21186
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.144
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²+1.1726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4993
_reflns_number_total             5665
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03982f2.cif
_cod_data_source_block           l10zn
_cod_depositor_comments
'Adding full bibliography for 7062081--7062082.cif.'
_cod_database_code               7062081
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.913
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6521(3) 1.0692(2) 0.95579(15) 0.0229(5) Uani 1 1 d . . . . .
H1 H 0.5552 1.0357 0.9277 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7159(3) 1.1390(3) 1.04976(19) 0.0387(7) Uani 1 1 d . . . . .
H2 H 0.6616 1.1555 1.0892 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8583(3) 1.1767(3) 1.07404(19) 0.0392(7) Uani 1 1 d . . . . .
H3 H 0.9127 1.2203 1.1317 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7653(3) 1.0624(2) 0.91602(17) 0.0273(5) Uani 1 1 d . . . . .
C5 C 0.7504(3) 1.0004(2) 0.82069(17) 0.0349(6) Uani 1 1 d . . . . .
H5A H 0.6564 0.9900 0.7853 0.042 Uiso 1 1 calc R U . . .
H5B H 0.8199 1.0572 0.7950 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7372(3) 0.8021(2) 0.86514(16) 0.0245(5) Uani 1 1 d . . . . .
H6 H 0.7030 0.8314 0.9126 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7482(2) 0.6789(2) 0.86355(15) 0.0211(5) Uani 1 1 d . . . . .
C8 C 0.7074(3) 0.6201(2) 0.93545(16) 0.0249(5) Uani 1 1 d . . . . .
H8 H 0.6722 0.6606 0.9771 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7177(3) 0.5057(2) 0.94626(16) 0.0252(5) Uani 1 1 d . . . . .
C10 C 0.7701(3) 0.4469(2) 0.88209(16) 0.0242(5) Uani 1 1 d . . . . .
H10 H 0.7789 0.3696 0.8894 0.029 Uiso 1 1 calc R U . . .
C11 C 0.8096(2) 0.4969(2) 0.80826(15) 0.0199(5) Uani 1 1 d . . . . .
C12 C 0.8008(2) 0.6175(2) 0.79827(15) 0.0195(5) Uani 1 1 d . . . . .
C13 C 0.6738(4) 0.4435(3) 1.02386(19) 0.0412(7) Uani 1 1 d . . . . .
H13A H 0.6453 0.4985 1.0628 0.062 Uiso 1 1 calc R U . . .
H13B H 0.7529 0.4268 1.0581 0.062 Uiso 1 1 calc R U . . .
H13C H 0.5953 0.3656 0.9998 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8619(3) 0.4254(2) 0.73840(16) 0.0249(5) Uani 1 1 d . . . . .
C15 C 1.0143(3) 0.5028(3) 0.73502(19) 0.0333(6) Uani 1 1 d . . . . .
H15A H 1.0151 0.5797 0.7149 0.050 Uiso 1 1 calc R U . . .
H15B H 1.0470 0.4550 0.6934 0.050 Uiso 1 1 calc R U . . .
H15C H 1.0762 0.5222 0.7946 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8633(4) 0.2987(3) 0.7612(2) 0.0420(7) Uani 1 1 d . . . . .
H16A H 0.9239 0.3123 0.8206 0.063 Uiso 1 1 calc R U . . .
H16B H 0.8989 0.2583 0.7170 0.063 Uiso 1 1 calc R U . . .
H16C H 0.7681 0.2461 0.7604 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7613(3) 0.3975(3) 0.64350(17) 0.0327(6) Uani 1 1 d . . . . .
H17A H 0.6662 0.3482 0.6456 0.049 Uiso 1 1 calc R U . . .
H17B H 0.7934 0.3514 0.6004 0.049 Uiso 1 1 calc R U . . .
H17C H 0.7617 0.4754 0.6254 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4766(2) 0.6105(2) 0.65206(18) 0.0294(6) Uani 1 1 d . . . . .
H18 H 0.5157 0.5471 0.6515 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3829(3) 0.6297(3) 0.7079(2) 0.0508(8) Uani 1 1 d . . . . .
H19 H 0.3544 0.5782 0.7490 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3396(3) 0.7281(3) 0.6961(2) 0.0505(8) Uani 1 1 d . . . . .
H20 H 0.2785 0.7510 0.7273 0.061 Uiso 1 1 calc R U . . .
C21 C 0.4993(3) 0.7050(2) 0.59809(17) 0.0296(6) Uani 1 1 d . . . . .
C22 C 0.5985(3) 0.7292(3) 0.53558(17) 0.0334(6) Uani 1 1 d . . . . .
H22A H 0.6164 0.6527 0.5164 0.040 Uiso 1 1 calc R U . . .
H22B H 0.5544 0.7531 0.4818 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7777(2) 0.9280(2) 0.54438(15) 0.0240(5) Uani 1 1 d . . . . .
H23 H 0.7180 0.9286 0.4904 0.029 Uiso 1 1 calc R U . . .
C24 C 0.9068(2) 1.0353(2) 0.57672(15) 0.0210(5) Uani 1 1 d . . . . .
C25 C 0.9211(3) 1.1334(2) 0.52711(16) 0.0255(5) Uani 1 1 d . . . . .
H25 H 0.8470 1.1253 0.4781 0.031 Uiso 1 1 calc R U . . .
C26 C 1.0399(3) 1.2402(2) 0.54842(17) 0.0274(6) Uani 1 1 d . . . . .
C27 C 1.1500(3) 1.2480(2) 0.62192(17) 0.0263(5) Uani 1 1 d . . . . .
H27 H 1.2311 1.3204 0.6372 0.032 Uiso 1 1 calc R U . . .
C28 C 1.1460(2) 1.1549(2) 0.67334(15) 0.0214(5) Uani 1 1 d . . . . .
C29 C 1.0201(2) 1.0440(2) 0.65119(15) 0.0195(5) Uani 1 1 d . . . . .
C30 C 1.0544(3) 1.3449(3) 0.4944(2) 0.0402(7) Uani 1 1 d . . . . .
H30A H 1.0934 1.3274 0.4437 0.060 Uiso 1 1 calc R U . . .
H30B H 1.1168 1.4235 0.5327 0.060 Uiso 1 1 calc R U . . .
H30C H 0.9622 1.3504 0.4725 0.060 Uiso 1 1 calc R U . . .
C31 C 1.2709(3) 1.1683(2) 0.75224(16) 0.0284(5) Uani 1 1 d . . . . .
C32 C 1.2212(3) 1.1619(3) 0.84184(17) 0.0378(6) Uani 1 1 d . . . . .
H32A H 1.1885 1.2307 0.8555 0.057 Uiso 1 1 calc R U . . .
H32B H 1.2995 1.1677 0.8904 0.057 Uiso 1 1 calc R U . . .
H32C H 1.1447 1.0835 0.8354 0.057 Uiso 1 1 calc R U . . .
C33 C 1.3931(3) 1.2938(3) 0.7664(2) 0.0500(8) Uani 1 1 d . . . . .
H33A H 1.4262 1.3010 0.7115 0.075 Uiso 1 1 calc R U . . .
H33B H 1.4699 1.2974 0.8151 0.075 Uiso 1 1 calc R U . . .
H33C H 1.3599 1.3618 0.7814 0.075 Uiso 1 1 calc R U . . .
C34 C 1.3303(3) 1.0623(3) 0.73278(18) 0.0376(6) Uani 1 1 d . . . . .
H34A H 1.2556 0.9821 0.7239 0.056 Uiso 1 1 calc R U . . .
H34B H 1.4061 1.0694 0.7834 0.056 Uiso 1 1 calc R U . . .
H34C H 1.3663 1.0694 0.6789 0.056 Uiso 1 1 calc R U . . .
N1 N 0.7689(2) 0.87638(18) 0.80884(13) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.7341(2) 0.83018(19) 0.58141(13) 0.0235(4) Uani 1 1 d . . . . .
O1 O 0.84309(18) 0.66765(15) 0.73024(11) 0.0247(4) Uani 1 1 d . . . . .
O2 O 1.01391(17) 0.95497(15) 0.69896(11) 0.0257(4) Uani 1 1 d . . . . .
S1 S 0.92828(8) 1.13610(8) 0.98792(6) 0.0483(2) Uani 1 1 d . . . . .
S2 S 0.40952(9) 0.80482(8) 0.61801(6) 0.0489(2) Uani 1 1 d . . . . .
Zn1 Zn 0.84186(3) 0.82531(2) 0.70323(2) 0.02237(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C4 C1 C2 107.3(2) . . ?
C4 C1 H1 126.3 . . ?
C2 C1 H1 126.3 . . ?
C3 C2 C1 114.7(2) . . ?
C3 C2 H2 122.7 . . ?
C1 C2 H2 122.7 . . ?
C2 C3 S1 112.2(2) . . ?
C2 C3 H3 123.9 . . ?
S1 C3 H3 123.9 . . ?
C1 C4 C5 126.0(2) . . ?
C1 C4 S1 112.97(18) . . ?
C5 C4 S1 121.0(2) . . ?
N1 C5 C4 116.7(2) . . ?
N1 C5 H5A 108.1 . . ?
C4 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
N1 C6 C7 127.8(2) . . ?
N1 C6 H6 116.1 . . ?
C7 C6 H6 116.1 . . ?
C8 C7 C12 119.6(2) . . ?
C8 C7 C6 115.1(2) . . ?
C12 C7 C6 125.3(2) . . ?
C9 C8 C7 122.4(2) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 117.4(2) . . ?
C8 C9 C13 122.0(2) . . ?
C10 C9 C13 120.6(2) . . ?
C11 C10 C9 123.8(2) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 C12 118.4(2) . . ?
C10 C11 C14 121.3(2) . . ?
C12 C11 C14 120.3(2) . . ?
O1 C12 C7 122.9(2) . . ?
O1 C12 C11 118.77(19) . . ?
C7 C12 C11 118.3(2) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 107.5(2) . . ?
C16 C14 C11 112.1(2) . . ?
C15 C14 C11 110.6(2) . . ?
C16 C14 C17 107.1(2) . . ?
C15 C14 C17 109.6(2) . . ?
C11 C14 C17 109.81(19) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C19 108.3(2) . . ?
C21 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
C20 C19 C18 114.8(3) . . ?
C20 C19 H19 122.6 . . ?
C18 C19 H19 122.6 . . ?
C19 C20 S2 112.0(2) . . ?
C19 C20 H20 124.0 . . ?
S2 C20 H20 124.0 . . ?
C18 C21 C22 127.3(2) . . ?
C18 C21 S2 112.28(19) . . ?
C22 C21 S2 120.2(2) . . ?
N2 C22 C21 110.6(2) . . ?
N2 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N2 C23 C24 127.8(2) . . ?
N2 C23 H23 116.1 . . ?
C24 C23 H23 116.1 . . ?
C25 C24 C29 120.0(2) . . ?
C25 C24 C23 115.7(2) . . ?
C29 C24 C23 124.2(2) . . ?
C26 C25 C24 122.3(2) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 117.1(2) . . ?
C25 C26 C30 121.9(2) . . ?
C27 C26 C30 120.9(2) . . ?
C28 C27 C26 124.3(2) . . ?
C28 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
C27 C28 C29 118.1(2) . . ?
C27 C28 C31 121.9(2) . . ?
C29 C28 C31 120.0(2) . . ?
O2 C29 C24 122.8(2) . . ?
O2 C29 C28 119.1(2) . . ?
C24 C29 C28 118.0(2) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C28 112.1(2) . . ?
C33 C31 C34 107.7(2) . . ?
C28 C31 C34 109.9(2) . . ?
C33 C31 C32 107.3(2) . . ?
C28 C31 C32 110.2(2) . . ?
C34 C31 C32 109.6(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 N1 C5 120.6(2) . . ?
C6 N1 Zn1 120.48(16) . . ?
C5 N1 Zn1 118.86(16) . . ?
C23 N2 C22 118.8(2) . . ?
C23 N2 Zn1 120.00(16) . . ?
C22 N2 Zn1 120.97(16) . . ?
C12 O1 Zn1 126.47(14) . . ?
C29 O2 Zn1 124.83(14) . . ?
C3 S1 C4 92.84(13) . . ?
C20 S2 C21 92.61(15) . . ?
O1 Zn1 O2 121.25(7) . . ?
O1 Zn1 N2 118.79(8) . . ?
O2 Zn1 N2 94.79(7) . . ?
O1 Zn1 N1 96.96(7) . . ?
O2 Zn1 N1 110.32(8) . . ?
N2 Zn1 N1 115.90(8) . . ?
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
C1 C4 1.415(3) . ?
C1 C2 1.470(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.337(4) . ?
C2 H2 0.9300 . ?
C3 S1 1.689(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.496(3) . ?
C4 S1 1.696(3) . ?
C5 N1 1.479(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.286(3) . ?
C6 C7 1.442(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.409(3) . ?
C7 C12 1.428(3) . ?
C8 C9 1.367(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(3) . ?
C9 C13 1.514(3) . ?
C10 C11 1.387(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.429(3) . ?
C11 C14 1.537(3) . ?
C12 O1 1.316(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.528(3) . ?
C14 C15 1.534(3) . ?
C14 C17 1.540(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C21 1.417(4) . ?
C18 C19 1.439(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.349(5) . ?
C19 H19 0.9300 . ?
C20 S2 1.687(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.497(4) . ?
C21 S2 1.705(3) . ?
C22 N2 1.468(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N2 1.297(3) . ?
C23 C24 1.434(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(3) . ?
C24 C29 1.428(3) . ?
C25 C26 1.367(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.402(4) . ?
C26 C30 1.512(3) . ?
C27 C28 1.385(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.435(3) . ?
C28 C31 1.533(3) . ?
C29 O2 1.309(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C33 1.526(4) . ?
C31 C34 1.536(4) . ?
C31 C32 1.542(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 Zn1 1.9935(19) . ?
N2 Zn1 1.9889(19) . ?
O1 Zn1 1.8935(16) . ?
O2 Zn1 1.9143(16) . ?
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
C4 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 S1 1.3(3) . . . . ?
C2 C1 C4 C5 -179.7(2) . . . . ?
C2 C1 C4 S1 -0.7(3) . . . . ?
C1 C4 C5 N1 -103.9(3) . . . . ?
S1 C4 C5 N1 77.2(3) . . . . ?
N1 C6 C7 C8 179.1(2) . . . . ?
N1 C6 C7 C12 1.5(4) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
C6 C7 C8 C9 -176.9(2) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C7 C8 C9 C13 179.9(2) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C13 C9 C10 C11 178.7(2) . . . . ?
C9 C10 C11 C12 2.0(4) . . . . ?
C9 C10 C11 C14 -178.0(2) . . . . ?
C8 C7 C12 O1 -178.8(2) . . . . ?
C6 C7 C12 O1 -1.3(4) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
C6 C7 C12 C11 177.7(2) . . . . ?
C10 C11 C12 O1 177.6(2) . . . . ?
C14 C11 C12 O1 -2.4(3) . . . . ?
C10 C11 C12 C7 -1.6(3) . . . . ?
C14 C11 C12 C7 178.4(2) . . . . ?
C10 C11 C14 C16 0.1(3) . . . . ?
C12 C11 C14 C16 -179.9(2) . . . . ?
C10 C11 C14 C15 -119.9(2) . . . . ?
C12 C11 C14 C15 60.1(3) . . . . ?
C10 C11 C14 C17 119.0(2) . . . . ?
C12 C11 C14 C17 -61.0(3) . . . . ?
C21 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 S2 -0.5(4) . . . . ?
C19 C18 C21 C22 174.5(3) . . . . ?
C19 C18 C21 S2 -0.1(3) . . . . ?
C18 C21 C22 N2 -96.8(3) . . . . ?
S2 C21 C22 N2 77.3(3) . . . . ?
N2 C23 C24 C25 -174.5(2) . . . . ?
N2 C23 C24 C29 8.6(4) . . . . ?
C29 C24 C25 C26 -1.3(3) . . . . ?
C23 C24 C25 C26 -178.3(2) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C24 C25 C26 C30 179.7(2) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C30 C26 C27 C28 -178.6(2) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C26 C27 C28 C31 179.2(2) . . . . ?
C25 C24 C29 O2 -178.9(2) . . . . ?
C23 C24 C29 O2 -2.2(3) . . . . ?
C25 C24 C29 C28 0.4(3) . . . . ?
C23 C24 C29 C28 177.2(2) . . . . ?
C27 C28 C29 O2 -179.92(19) . . . . ?
C31 C28 C29 O2 -0.2(3) . . . . ?
C27 C28 C29 C24 0.7(3) . . . . ?
C31 C28 C29 C24 -179.55(19) . . . . ?
C27 C28 C31 C33 1.1(3) . . . . ?
C29 C28 C31 C33 -178.7(2) . . . . ?
C27 C28 C31 C34 -118.6(2) . . . . ?
C29 C28 C31 C34 61.6(3) . . . . ?
C27 C28 C31 C32 120.5(2) . . . . ?
C29 C28 C31 C32 -59.2(3) . . . . ?
C7 C6 N1 C5 179.8(2) . . . . ?
C7 C6 N1 Zn1 0.5(3) . . . . ?
C4 C5 N1 C6 29.3(4) . . . . ?
C4 C5 N1 Zn1 -151.3(2) . . . . ?
C24 C23 N2 C22 -178.9(2) . . . . ?
C24 C23 N2 Zn1 6.2(3) . . . . ?
C21 C22 N2 C23 -124.0(2) . . . . ?
C21 C22 N2 Zn1 50.8(3) . . . . ?
C7 C12 O1 Zn1 -0.8(3) . . . . ?
C11 C12 O1 Zn1 -179.92(15) . . . . ?
C24 C29 O2 Zn1 -18.9(3) . . . . ?
C28 C29 O2 Zn1 161.80(15) . . . . ?
C2 C3 S1 C4 -1.4(2) . . . . ?
C1 C4 S1 C3 1.2(2) . . . . ?
C5 C4 S1 C3 -179.8(2) . . . . ?
C19 C20 S2 C21 0.4(3) . . . . ?
C18 C21 S2 C20 -0.2(2) . . . . ?
C22 C21 S2 C20 -175.1(2) . . . . ?
C12 O1 Zn1 O2 120.99(18) . . . . ?
C12 O1 Zn1 N2 -122.60(18) . . . . ?
C12 O1 Zn1 N1 2.09(19) . . . . ?
