#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/01/7060137.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_7060137
loop_
_publ_author_name
'Kumar, Yogesh'
'Singh, Vishwa Deepak'
'Dwivedi, Bhupendra Kumar'
'Singh, Nikhil Kumar'
'Pandey, Daya Shankar'
_publ_section_title
;
 Solid state emissive azo-Schiff base ligands and their Zn(ii) complexes:
 acidochromism and photoswitching behaviour
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              199
_journal_page_last               207
_journal_paper_doi               10.1039/D0NJ03401K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C50 H36 N6 O2 S2 Zn'
_chemical_formula_sum            'C50 H36 N6 O2 S2 Zn'
_chemical_formula_weight         882.410
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2020-10-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.827(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.902(5)
_cell_length_b                   9.306(2)
_cell_length_c                   25.052(5)
_cell_measurement_reflns_used    6095
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.26
_cell_volume                     4336.7(17)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2062
_diffrn_reflns_av_unetI/netI     0.1597
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9951
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38859
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9951
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.711
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       needle
_exptl_crystal_F_000             1826.966
_refine_diff_density_max         0.7071
_refine_diff_density_min         -1.3505
_refine_diff_density_rms         0.1761
_refine_ls_d_res_high            0.7458
_refine_ls_d_res_low             18.0149
_refine_ls_goodness_of_fit_ref   0.8799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.8799
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0848P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -26
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              -16
_reflns_number_gt                6431
_reflns_number_total             10911
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj03401k2.cif
_cod_data_source_block           C1
_cod_depositor_comments
'Adding full bibliography for 7060137--7060138.cif.'
_cod_original_cell_volume        4336.5(17)
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7060137
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00O(H00O),
 C00P(H00P), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Zn1 Zn 0.355436(19) 0.38183(4) 0.508907(16) 0.01900(12) Uani 1.000000 .
S2 S 0.86989(5) 0.65674(11) 0.69969(5) 0.0389(3) Uani 1.000000 .
S1 S -0.13952(5) 0.79819(12) 0.36336(5) 0.0403(3) Uani 1.000000 .
O004 O 0.42950(12) 0.4723(3) 0.57128(9) 0.0199(5) Uani 1.000000 .
O005 O 0.27962(12) 0.5126(2) 0.47132(10) 0.0213(5) Uani 1.000000 .
N3 N 0.29191(14) 0.2260(3) 0.52057(11) 0.0152(6) Uani 1.000000 .
N4 N 0.41934(14) 0.2769(3) 0.47599(11) 0.0161(6) Uani 1.000000 .
N2 N -0.01006(15) 0.4495(3) 0.43377(12) 0.0233(7) Uani 1.000000 .
N6 N 0.76462(15) 0.4301(3) 0.67779(12) 0.0223(6) Uani 1.000000 .
N5 N 0.72118(15) 0.3521(3) 0.64134(12) 0.0211(6) Uani 1.000000 .
N1 N -0.05139(15) 0.5551(3) 0.41188(12) 0.0246(7) Uani 1.000000 .
C00C C 0.21197(17) 0.4934(4) 0.46280(13) 0.0180(7) Uani 1.000000 .
C00D C 0.22317(16) 0.2409(4) 0.50410(13) 0.0171(7) Uani 1.000000 .
H00D H 0.19719(16) 0.1626(4) 0.50941(13) 0.0206(8) Uiso 1.000000 R
C00E C 0.32298(17) 0.0893(4) 0.54204(14) 0.0184(7) Uani 1.000000 .
C00F C 0.49758(17) 0.4478(4) 0.58457(14) 0.0182(7) Uani 1.000000 .
C00G C 0.48838(17) 0.2826(4) 0.50105(13) 0.0181(7) Uani 1.000000 .
H00G H 0.51545(17) 0.2317(4) 0.48386(13) 0.0217(8) Uiso 1.000000 R
C00H C 0.16329(18) 0.6070(4) 0.43621(14) 0.0213(7) Uani 1.000000 .
H00H H 0.18130(18) 0.6902(4) 0.42572(14) 0.0255(9) Uiso 1.000000 R
C00I C 0.60286(17) 0.3351(4) 0.57401(15) 0.0204(7) Uani 1.000000 .
H00I H 0.62231(17) 0.2753(4) 0.55351(15) 0.0245(9) Uiso 1.000000 R
C00J C 0.10820(17) 0.3615(4) 0.46752(13) 0.0187(7) Uani 1.000000 .
H00J H 0.08909(17) 0.2796(4) 0.47800(13) 0.0225(9) Uiso 1.000000 R
C00K C 0.52813(16) 0.3593(3) 0.55286(14) 0.0162(7) Uani 1.000000 .
C00L C 0.83642(17) 0.3739(4) 0.69618(14) 0.0215(7) Uani 1.000000 .
C00M C -0.12460(17) 0.5253(4) 0.40392(14) 0.0214(7) Uani 1.000000 .
C00N C 0.18251(17) 0.3672(4) 0.47821(13) 0.0175(7) Uani 1.000000 .
C00O C 0.29641(19) -0.0368(4) 0.51412(15) 0.0226(8) Uani 1.000000 .
H00O H 0.25574(19) -0.0353(4) 0.48105(15) 0.0271(9) Uiso 1.000000 R
C00P C 0.61882(18) 0.4898(4) 0.65333(14) 0.0206(7) Uani 1.000000 .
H00P H 0.64876(18) 0.5353(4) 0.68625(14) 0.0248(9) Uiso 1.000000 R
C00Q C 0.64807(16) 0.3960(4) 0.62353(14) 0.0183(7) Uani 1.000000 .
C00R C 0.38961(17) 0.1860(3) 0.42639(13) 0.0163(7) Uani 1.000000 .
C00S C 0.06301(17) 0.4732(4) 0.44206(14) 0.0213(7) Uani 1.000000 .
C00T C 0.3955(2) -0.0128(4) 0.36757(15) 0.0282(8) Uani 1.000000 .
H00T H 0.4204(2) -0.0909(4) 0.36071(15) 0.0338(10) Uiso 1.000000 R
C00U C 0.09172(19) 0.5977(4) 0.42574(14) 0.0251(8) Uani 1.000000 .
H00U H 0.06149(19) 0.6731(4) 0.40781(14) 0.0301(10) Uiso 1.000000 R
C00V C 0.38469(18) 0.0879(4) 0.59070(15) 0.0235(8) Uani 1.000000 .
H00V H 0.40382(18) 0.1735(4) 0.60895(15) 0.0283(9) Uiso 1.000000 R
C00W C 0.54663(18) 0.5145(4) 0.63412(14) 0.0208(7) Uani 1.000000 .
H00W H 0.52864(18) 0.5779(4) 0.65442(14) 0.0249(9) Uiso 1.000000 R
C00X C 0.42521(18) 0.0657(4) 0.41660(14) 0.0218(8) Uani 1.000000 .
H00X H 0.46928(18) 0.0387(4) 0.44340(14) 0.0261(9) Uiso 1.000000 R
C00Y C -0.17384(18) 0.6351(4) 0.37966(14) 0.0217(7) Uani 1.000000 .
C00Z C 0.3297(2) -0.1658(4) 0.53479(18) 0.0315(9) Uani 1.000000 .
H00Z H 0.3112(2) -0.2509(4) 0.51575(18) 0.0378(11) Uiso 1.000000 R
C010 C 0.89283(18) 0.4729(4) 0.71025(15) 0.0243(8) Uani 1.000000 .
C012 C 0.3293(2) 0.0221(4) 0.32847(15) 0.0269(8) Uani 1.000000 .
H012 H 0.3095(2) -0.0323(4) 0.29544(15) 0.0323(10) Uiso 1.000000 R
C013 C 0.9924(2) 0.7865(4) 0.77299(16) 0.0271(8) Uani 1.000000 .
H013 H 0.9767(2) 0.7596(4) 0.80239(16) 0.0326(10) Uiso 1.000000 R
C014 C 0.2925(2) 0.1378(4) 0.33831(16) 0.0299(9) Uani 1.000000 .
H014 H 0.2476(2) 0.1613(4) 0.31192(16) 0.0359(11) Uiso 1.000000 R
C015 C -0.14747(18) 0.3963(4) 0.41921(14) 0.0245(8) Uani 1.000000 .
H015 H -0.11443(18) 0.3234(4) 0.43515(14) 0.0294(9) Uiso 1.000000 R
C016 C 0.32208(18) 0.2203(4) 0.38762(15) 0.0251(8) Uani 1.000000 .
H016 H 0.29671(18) 0.2977(4) 0.39446(15) 0.0301(9) Uiso 1.000000 R
C017 C -0.21897(19) 0.3757(4) 0.41087(15) 0.0274(8) Uani 1.000000 .
H017 H -0.23414(19) 0.2895(4) 0.42160(15) 0.0329(10) Uiso 1.000000 R
C018 C -0.26866(18) 0.4843(4) 0.38630(14) 0.0257(8) Uani 1.000000 .
H018 H -0.31708(18) 0.4703(4) 0.38028(14) 0.0309(10) Uiso 1.000000 R
C019 C 0.8508(2) 0.2284(4) 0.70073(15) 0.0279(8) Uani 1.000000 .
H019 H 0.8130(2) 0.1632(4) 0.69141(15) 0.0335(10) Uiso 1.000000 R
C01A C 0.3902(2) -0.1690(4) 0.58361(18) 0.0320(9) Uani 1.000000 .
H01A H 0.4127(2) -0.2559(4) 0.59752(18) 0.0384(11) Uiso 1.000000 R
C01B C 1.0543(2) 0.8673(4) 0.78434(17) 0.0309(9) Uani 1.000000 .
H01B H 1.0803(2) 0.8933(4) 0.82187(17) 0.0371(11) Uiso 1.000000 R
C01C C -0.24603(18) 0.6112(4) 0.37109(15) 0.0250(8) Uani 1.000000 .
H01C H -0.27946(18) 0.6831(4) 0.35470(15) 0.0300(9) Uiso 1.000000 R
C01D C 0.9763(2) 0.2759(4) 0.73293(16) 0.0340(10) Uani 1.000000 .
H01D H 1.0234(2) 0.2426(4) 0.74557(16) 0.0408(11) Uiso 1.000000 R
C01E C 0.96359(18) 0.4215(4) 0.72860(15) 0.0280(9) Uani 1.000000 .
H01E H 1.00187(18) 0.4856(4) 0.73783(15) 0.0335(10) Uiso 1.000000 R
C01F C 0.95417(19) 0.7463(4) 0.71734(16) 0.0304(9) Uani 1.000000 .
C01G C 0.4175(2) -0.0417(4) 0.61185(16) 0.0324(9) Uani 1.000000 .
H01G H 0.4580(2) -0.0434(4) 0.64507(16) 0.0389(11) Uiso 1.000000 R
C01H C -0.2194(2) 0.8910(4) 0.32350(17) 0.0317(9) Uani 1.000000 .
C01I C -0.3208(3) 0.9170(5) 0.23790(18) 0.0459(12) Uani 1.000000 .
H01I H -0.3485(3) 0.8844(5) 0.20165(18) 0.0551(14) Uiso 1.000000 R
C01J C 0.9206(2) 0.1785(4) 0.71891(17) 0.0355(10) Uani 1.000000 .
H01J H 0.9299(2) 0.0803(4) 0.72168(17) 0.0427(12) Uiso 1.000000 R
C01K C -0.2610(3) 0.8435(5) 0.26918(17) 0.0426(11) Uani 1.000000 .
H01K H -0.2477(3) 0.7613(5) 0.25427(17) 0.0511(13) Uiso 1.000000 R
C01L C -0.2401(2) 1.0107(5) 0.34513(18) 0.0388(10) Uani 1.000000 .
H01L H -0.2135(2) 1.0421(5) 0.38183(18) 0.0466(12) Uiso 1.000000 R
C01M C -0.3408(2) 1.0374(5) 0.2588(2) 0.0481(13) Uani 1.000000 .
H01M H -0.3818(2) 1.0873(5) 0.2367(2) 0.0577(15) Uiso 1.000000 R
C01N C 1.0779(2) 0.9092(5) 0.74278(18) 0.0397(11) Uani 1.000000 .
H01N H 1.1196(2) 0.9638(5) 0.75174(18) 0.0476(13) Uiso 1.000000 R
C01O C 0.9783(3) 0.7910(6) 0.67410(18) 0.0525(14) Uani 1.000000 .
H01O H 0.9525(3) 0.7665(6) 0.63636(18) 0.0630(16) Uiso 1.000000 R
C01P C -0.3012(3) 1.0855(5) 0.3121(2) 0.0473(12) Uani 1.000000 .
H01P H -0.3150(3) 1.1682(5) 0.3263(2) 0.0568(14) Uiso 1.000000 R
C01R C 1.0404(3) 0.8715(6) 0.6871(2) 0.0619(16) Uani 1.000000 .
H01R H 1.0568(3) 0.9000(6) 0.6582(2) 0.0743(19) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 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
O005 Zn1 O004 111.45(10) . . ?
N3 Zn1 O004 122.55(10) . . ?
N3 Zn1 O005 95.96(10) . . ?
N4 Zn1 O004 97.65(10) . . ?
N4 Zn1 O005 128.02(10) . . ?
N4 Zn1 N3 103.45(11) . . ?
C01F S2 C010 104.20(18) . . ?
C01H S1 C00Y 101.85(17) . . ?
C00F O004 Zn1 124.2(2) . . ?
C00C O005 Zn1 125.8(2) . . ?
C00D N3 Zn1 121.8(2) . . ?
C00E N3 Zn1 119.0(2) . . ?
C00E N3 C00D 118.9(3) . . ?
C00G N4 Zn1 120.1(2) . . ?
C00R N4 Zn1 121.0(2) . . ?
C00R N4 C00G 118.8(3) . . ?
C00S N2 N1 114.6(3) . . ?
C00L N6 N5 112.1(3) . . ?
C00Q N5 N6 115.4(3) . . ?
C00M N1 N2 112.4(3) . . ?
C00H C00C O005 117.8(3) . . ?
C00N C00C O005 124.8(3) . . ?
C00N C00C C00H 117.4(3) . . ?
H00D C00D N3 116.81(19) . . ?
C00N C00D N3 126.4(3) . . ?
C00N C00D H00D 116.81(18) . . ?
C00O C00E N3 122.1(3) . . ?
C00V C00E N3 117.8(3) . . ?
C00V C00E C00O 120.0(3) . . ?
C00K C00F O004 125.0(3) . . ?
C00W C00F O004 118.6(3) . . ?
C00W C00F C00K 116.3(3) . . ?
H00G C00G N4 116.42(19) . . ?
C00K C00G N4 127.2(3) . . ?
C00K C00G H00G 116.42(18) . . ?
H00H C00H C00C 118.9(2) . . ?
C00U C00H C00C 122.3(3) . . ?
C00U C00H H00H 118.9(2) . . ?
C00K C00I H00I 118.65(19) . . ?
C00Q C00I H00I 118.6(2) . . ?
C00Q C00I C00K 122.7(3) . . ?
C00N C00J H00J 119.0(2) . . ?
C00S C00J H00J 119.0(2) . . ?
C00S C00J C00N 122.0(3) . . ?
C00G C00K C00F 125.5(3) . . ?
C00I C00K C00F 119.1(3) . . ?
C00I C00K C00G 115.2(3) . . ?
C010 C00L N6 117.4(3) . . ?
C019 C00L N6 122.5(3) . . ?
C019 C00L C010 120.1(3) . . ?
C00Y C00M N1 116.3(3) . . ?
C015 C00M N1 123.3(3) . . ?
C015 C00M C00Y 120.4(3) . . ?
C00D C00N C00C 125.0(3) . . ?
C00J C00N C00C 119.0(3) . . ?
C00J C00N C00D 116.0(3) . . ?
H00O C00O C00E 119.8(2) . . ?
C00Z C00O C00E 120.4(3) . . ?
C00Z C00O H00O 119.8(2) . . ?
C00Q C00P H00P 119.94(18) . . ?
C00W C00P H00P 119.9(2) . . ?
C00W C00P C00Q 120.1(3) . . ?
C00I C00Q N5 115.8(3) . . ?
C00P C00Q N5 125.7(3) . . ?
C00P C00Q C00I 118.4(3) . . ?
C00X C00R N4 122.9(3) . . ?
C016 C00R N4 117.8(3) . . ?
C016 C00R C00X 119.3(3) . . ?
C00J C00S N2 114.9(3) . . ?
C00U C00S N2 125.9(3) . . ?
C00U C00S C00J 119.2(3) . . ?
C00X C00T H00T 119.6(2) . . ?
C012 C00T H00T 119.6(2) . . ?
C012 C00T C00X 120.9(4) . . ?
C00S C00U C00H 120.1(3) . . ?
H00U C00U C00H 120.0(2) . . ?
H00U C00U C00S 119.97(19) . . ?
H00V C00V C00E 120.2(2) . . ?
C01G C00V C00E 119.6(3) . . ?
C01G C00V H00V 120.2(2) . . ?
C00P C00W C00F 123.1(3) . . ?
H00W C00W C00F 118.5(2) . . ?
H00W C00W C00P 118.5(2) . . ?
C00T C00X C00R 120.1(3) . . ?
H00X C00X C00R 119.93(18) . . ?
H00X C00X C00T 119.9(2) . . ?
C00M C00Y S1 117.3(3) . . ?
C01C C00Y S1 124.2(3) . . ?
C01C C00Y C00M 118.5(3) . . ?
H00Z C00Z C00O 119.9(2) . . ?
C01A C00Z C00O 120.2(4) . . ?
C01A C00Z H00Z 119.9(2) . . ?
C00L C010 S2 117.3(3) . . ?
C01E C010 S2 123.8(3) . . ?
C01E C010 C00L 118.8(3) . . ?
H012 C012 C00T 120.1(2) . . ?
C014 C012 C00T 119.7(3) . . ?
C014 C012 H012 120.1(2) . . ?
C01B C013 H013 120.5(2) . . ?
C01F C013 H013 120.5(2) . . ?
C01F C013 C01B 119.0(4) . . ?
H014 C014 C012 119.8(2) . . ?
C016 C014 C012 120.5(3) . . ?
C016 C014 H014 119.8(2) . . ?
H015 C015 C00M 119.9(2) . . ?
C017 C015 C00M 120.1(3) . . ?
C017 C015 H015 119.9(2) . . ?
C014 C016 C00R 119.5(3) . . ?
H016 C016 C00R 120.3(2) . . ?
H016 C016 C014 120.3(2) . . ?
H017 C017 C015 120.0(2) . . ?
C018 C017 C015 119.9(4) . . ?
C018 C017 H017 120.0(2) . . ?
H018 C018 C017 120.1(2) . . ?
C01C C018 C017 119.8(3) . . ?
C01C C018 H018 120.1(2) . . ?
H019 C019 C00L 119.6(2) . . ?
C01J C019 C00L 120.9(4) . . ?
C01J C019 H019 119.6(2) . . ?
H01A C01A C00Z 120.2(2) . . ?
C01G C01A C00Z 119.6(3) . . ?
C01G C01A H01A 120.2(2) . . ?
H01B C01B C013 119.0(2) . . ?
C01N C01B C013 122.0(4) . . ?
C01N C01B H01B 119.0(2) . . ?
C018 C01C C00Y 121.3(3) . . ?
H01C C01C C00Y 119.4(2) . . ?
H01C C01C C018 119.4(2) . . ?
C01E C01D H01D 119.4(2) . . ?
C01J C01D H01D 119.4(2) . . ?
C01J C01D C01E 121.3(4) . . ?
C01D C01E C010 119.8(3) . . ?
H01E C01E C010 120.1(2) . . ?
H01E C01E C01D 120.1(2) . . ?
C013 C01F S2 120.6(3) . . ?
C01O C01F S2 120.0(3) . . ?
C01O C01F C013 119.0(4) . . ?
C01A C01G C00V 120.2(3) . . ?
H01G C01G C00V 119.9(2) . . ?
H01G C01G C01A 119.9(2) . . ?
C01K C01H S1 120.0(3) . . ?
C01L C01H S1 120.7(3) . . ?
C01L C01H C01K 119.3(4) . . ?
C01K C01I H01I 119.6(3) . . ?
C01M C01I H01I 119.6(3) . . ?
C01M C01I C01K 120.8(4) . . ?
C01D C01J C019 119.2(4) . . ?
H01J C01J C019 120.4(2) . . ?
H01J C01J C01D 120.4(2) . . ?
C01I C01K C01H 120.0(4) . . ?
H01K C01K C01H 120.0(2) . . ?
H01K C01K C01I 120.0(3) . . ?
H01L C01L C01H 120.1(2) . . ?
C01P C01L C01H 119.7(4) . . ?
C01P C01L H01L 120.1(3) . . ?
H01M C01M C01I 119.9(3) . . ?
C01P C01M C01I 120.2(4) . . ?
C01P C01M H01M 119.9(3) . . ?
H01N C01N C01B 120.0(2) . . ?
C01R C01N C01B 120.1(4) . . ?
C01R C01N H01N 120.0(3) . . ?
H01O C01O C01F 119.8(2) . . ?
C01R C01O C01F 120.4(4) . . ?
C01R C01O H01O 119.8(3) . . ?
C01M C01P C01L 119.9(4) . . ?
H01P C01P C01L 120.0(3) . . ?
H01P C01P C01M 120.0(3) . . ?
C01O C01R C01N 119.6(5) . . ?
H01R C01R C01N 120.2(3) . . ?
H01R C01R C01O 120.2(3) . . ?
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 O004 1.920(2) . ?
Zn1 O005 1.906(2) . ?
Zn1 N3 2.012(3) . ?
Zn1 N4 1.999(3) . ?
S2 C010 1.766(4) . ?
S2 C01F 1.782(4) . ?
S1 C00Y 1.771(4) . ?
S1 C01H 1.772(4) . ?
O004 C00F 1.295(4) . ?
O005 C00C 1.298(4) . ?
N3 C00D 1.288(4) . ?
N3 C00E 1.433(4) . ?
N4 C00G 1.293(4) . ?
N4 C00R 1.445(4) . ?
N2 N1 1.274(4) . ?
N2 C00S 1.411(4) . ?
N6 N5 1.244(4) . ?
N6 C00L 1.435(4) . ?
N5 C00Q 1.422(4) . ?
N1 C00M 1.426(4) . ?
C00C C00H 1.429(4) . ?
C00C C00N 1.426(5) . ?
C00D H00D 0.9300 . ?
C00D C00N 1.443(5) . ?
C00E C00O 1.372(5) . ?
C00E C00V 1.389(5) . ?
C00F C00K 1.422(5) . ?
C00F C00W 1.420(4) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.446(4) . ?
C00H H00H 0.9300 . ?
C00H C00U 1.356(5) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.408(4) . ?
C00I C00Q 1.370(5) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.407(4) . ?
C00J C00S 1.374(5) . ?
C00L C010 1.397(5) . ?
C00L C019 1.380(5) . ?
C00M C00Y 1.396(5) . ?
C00M C015 1.386(5) . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.380(5) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.403(5) . ?
C00P C00W 1.363(5) . ?
C00R C00X 1.392(5) . ?
C00R C016 1.387(4) . ?
C00S C00U 1.415(5) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.370(5) . ?
C00T C012 1.372(5) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C01G 1.384(5) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y C01C 1.393(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C01A 1.379(6) . ?
C010 C01E 1.401(5) . ?
C012 H012 0.9300 . ?
C012 C014 1.372(5) . ?
C013 H013 0.9300 . ?
C013 C01B 1.384(5) . ?
C013 C01F 1.381(5) . ?
C014 H014 0.9300 . ?
C014 C016 1.395(5) . ?
C015 H015 0.9300 . ?
C015 C017 1.376(5) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C018 1.395(5) . ?
C018 H018 0.9300 . ?
C018 C01C 1.366(5) . ?
C019 H019 0.9300 . ?
C019 C01J 1.379(5) . ?
C01A H01A 0.9300 . ?
C01A C01G 1.388(6) . ?
C01B H01B 0.9300 . ?
C01B C01N 1.343(6) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01D C01E 1.375(5) . ?
C01D C01J 1.377(5) . ?
C01E H01E 0.9300 . ?
C01F C01O 1.396(6) . ?
C01G H01G 0.9300 . ?
C01H C01K 1.389(6) . ?
C01H C01L 1.366(6) . ?
C01I H01I 0.9300 . ?
C01I C01K 1.356(6) . ?
C01I C01M 1.355(7) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01P 1.390(6) . ?
C01M H01M 0.9300 . ?
C01M C01P 1.362(7) . ?
C01N H01N 0.9300 . ?
C01N C01R 1.374(6) . ?
C01O H01O 0.9300 . ?
C01O C01R 1.382(7) . ?
C01P H01P 0.9300 . ?
C01R H01R 0.9300 . ?
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
Zn1 O004 C00F C00K 4.9(3) . . . . ?
Zn1 O004 C00F C00W -175.7(3) . . . . ?
Zn1 O005 C00C C00H 177.0(3) . . . . ?
Zn1 O005 C00C C00N -2.8(3) . . . . ?
Zn1 N3 C00D C00N -2.8(3) . . . . ?
Zn1 N3 C00E C00O -125.7(3) . . . . ?
Zn1 N3 C00E C00V 50.0(3) . . . . ?
Zn1 N4 C00G C00K -0.0(3) . . . . ?
Zn1 N4 C00R C00X -150.1(2) . . . . ?
Zn1 N4 C00R C016 28.9(3) . . . . ?
S2 C010 C00L N6 -3.9(3) . . . . ?
S2 C010 C00L C019 176.7(3) . . . . ?
S2 C010 C01E C01D -176.7(3) . . . . ?
S2 C01F C013 C01B -174.2(3) . . . . ?
S2 C01F C01O C01R 174.3(4) . . . . ?
S1 C00Y C00M N1 -1.4(3) . . . . ?
S1 C00Y C00M C015 178.2(3) . . . . ?
S1 C00Y C01C C018 -177.9(3) . . . . ?
S1 C01H C01K C01I -177.9(4) . . . . ?
S1 C01H C01L C01P 177.1(4) . . . . ?
O004 C00F C00K C00G -0.1(4) . . . . ?
O004 C00F C00K C00I -176.3(3) . . . . ?
O004 C00F C00W C00P 176.5(3) . . . . ?
O005 C00C C00H C00U -179.6(3) . . . . ?
O005 C00C C00N C00D -1.8(4) . . . . ?
O005 C00C C00N C00J 178.7(3) . . . . ?
N3 C00D C00N C00C 4.9(4) . . . . ?
N3 C00D C00N C00J -175.6(3) . . . . ?
N3 C00E C00O C00Z 177.2(3) . . . . ?
N3 C00E C00V C01G -178.2(3) . . . . ?
N4 C00G C00K C00F -2.6(4) . . . . ?
N4 C00G C00K C00I 173.7(4) . . . . ?
N4 C00R C00X C00T -177.3(3) . . . . ?
N4 C00R C016 C014 178.0(3) . . . . ?
N2 N1 C00M C00Y -179.5(3) . . . . ?
N2 N1 C00M C015 0.9(4) . . . . ?
N2 C00S C00J C00N 179.2(3) . . . . ?
N2 C00S C00U C00H -180.0(4) . . . . ?
N6 N5 C00Q C00I 163.8(3) . . . . ?
N6 N5 C00Q C00P -19.0(4) . . . . ?
N6 C00L C010 C01E 179.7(3) . . . . ?
N6 C00L C019 C01J -179.6(4) . . . . ?
N5 C00Q C00I C00K 175.3(3) . . . . ?
N5 C00Q C00P C00W -174.6(3) . . . . ?
N1 C00M C00Y C01C -179.9(3) . . . . ?
N1 C00M C015 C017 179.2(3) . . . . ?
C00C C00H C00U C00S 1.0(4) . . . . ?
C00C C00N C00J C00S 0.8(4) . . . . ?
C00D C00N C00J C00S -178.7(3) . . . . ?
C00E C00O C00Z C01A -0.4(4) . . . . ?
C00E C00V C01G C01A 2.0(4) . . . . ?
C00F C00K C00I C00Q -1.5(4) . . . . ?
C00F C00W C00P C00Q 0.7(4) . . . . ?
C00G C00K C00I C00Q -178.0(3) . . . . ?
C00H C00U C00S C00J -1.2(4) . . . . ?
C00I C00Q C00P C00W 2.5(4) . . . . ?
C00L C010 C01E C01D -0.6(4) . . . . ?
C00L C019 C01J C01D 0.4(4) . . . . ?
C00M C00Y C01C C018 0.5(4) . . . . ?
C00M C015 C017 C018 0.8(4) . . . . ?
C00O C00Z C01A C01G 0.1(4) . . . . ?
C00R C00X C00T C012 -2.4(4) . . . . ?
C00R C016 C014 C012 1.0(4) . . . . ?
C00T C012 C014 C016 0.3(4) . . . . ?
C00V C01G C01A C00Z -0.9(5) . . . . ?
C00Y C01C C018 C017 -0.0(4) . . . . ?
C010 C01E C01D C01J 0.8(5) . . . . ?
C013 C01B C01N C01R -0.3(5) . . . . ?
C013 C01F C01O C01R 1.5(5) . . . . ?
C015 C017 C018 C01C -0.6(4) . . . . ?
C019 C01J C01D C01E -0.6(5) . . . . ?
C01B C01N C01R C01O 0.4(5) . . . . ?
C01F C01O C01R C01N -1.0(6) . . . . ?
C01H C01K C01I C01M 0.3(6) . . . . ?
C01H C01L C01P C01M 1.4(5) . . . . ?
C01I C01M C01P C01L -0.1(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350003
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 189.1 53.6 ?
2 0.500 0.500 0.000 189.1 53.6 ?
