# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2202993'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.03.22 svn.r9e3d6a89 for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C38 H42 Cl4 N4 O8 Zn3, 2(C2 H6 O S)'

_chemical_formula_sum            'C42 H54 Cl4 N4 O10 S2 Zn3'
_chemical_formula_weight         1176.98
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 0.21560 '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'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 '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 0.00304 '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 -11.52900 '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 0.25080 '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 0.86690 '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 1.30410 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.2601(2)
_cell_length_b                   11.4484(2)
_cell_length_c                   12.6143(3)
_cell_angle_alpha                66.030(1)
_cell_angle_beta                 73.559(1)
_cell_angle_gamma                77.067(1)
_cell_volume                     1288.50(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.631
_cell_measurement_theta_min      2.126
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.9940
_diffrn_reflns_Laue_measured_fraction_max 0.9948
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54979
_diffrn_reflns_point_group_measured_fraction_full 0.9940
_diffrn_reflns_point_group_measured_fraction_max 0.9948
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5996
_reflns_number_total             7272
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.6617
_refine_diff_density_min         -0.5900
_refine_diff_density_rms         0.0582
_refine_ls_d_res_high            0.7188
_refine_ls_d_res_low             9.5804
_refine_ls_extinction_coef       0.0062(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0728
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     323
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.0702
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+0.6008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0880
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Zn1-O5A \\sim Zn1-O5b
 with sigma of 0.02
 O5A-S1 \\sim O5b-S1a
 with sigma of 0.02
 S1-C20 \\sim S1a-C20a
 with sigma of 0.02
 S1-C21 \\sim S1a-C21a
 with sigma of 0.02
 Zn1-S1 \\sim Zn1-S1a
 with sigma of 0.04
 O5A-C20 \\sim O5b-C20a
 with sigma of 0.04
 O5A-C21 \\sim O5b-C21a
 with sigma of 0.04
 C20-C21 \\sim C20a-C21a
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O5b \\sim S1a \\sim C21a \\sim C20a: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O5b, S1a, C21a, C20a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O5b)=Sof(C20a)=Sof(S1a)=Sof(C21a)=Sof(H20d)=Sof(H20e)=Sof(H20f)=Sof(H21d)=
 Sof(H21e)=Sof(H21f)=1-FVAR(1)
 Sof(O5A)=Sof(C20)=Sof(S1)=Sof(C21)=Sof(H20a)=Sof(H20b)=Sof(H20c)=Sof(H21a)=
 Sof(H21b)=Sof(H21c)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b)
6.b Me refined with riding coordinates:
 C20a(H20f,H20d,H20e)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2a), C3(H3), C5(H5), C13(H13), C15(H15), C16(H16)
6.d Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c), C21a(H21d,H21e,
 H21f)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Zn1 Zn 0.27046(2) 0.60190(2) 0.665402(18) 0.04192(8) Uani 1.000000 1 D . . .
Zn2 Zn 0.5 0.5 0.5 0.04308(9) Uani 1.000000 2 S T P .
Cl1 Cl 0.82061(8) 0.94239(7) 0.62037(9) 0.0920(3) Uani 1.000000 1 . . . .
Cl2 Cl 0.21069(9) -0.08059(8) 0.98314(9) 0.1074(3) Uani 1.000000 1 . . . .
O1 O 0.46931(13) 0.62772(14) 0.58248(13) 0.0492(3) Uani 1.000000 1 . . . .
O2 O 0.34154(14) 0.42996(13) 0.64141(12) 0.0486(3) Uani 1.000000 1 . . . .
O3 O 0.16674(14) 0.69020(15) 0.53666(12) 0.0520(3) Uani 1.000000 1 . . . .
O4 O 0.33541(15) 0.62646(15) 0.40709(12) 0.0535(3) Uani 1.000000 1 . . . .
N1 N 0.25842(16) 0.74837(17) 0.72997(16) 0.0466(4) Uani 1.000000 1 . . . .
H1 H 0.294(2) 0.714(2) 0.792(2) 0.0560(4) Uiso 1.000000 1 R . . .
N2 N 0.11049(16) 0.51393(17) 0.80403(14) 0.0444(3) Uani 1.000000 1 . . . .
H2 H 0.145(2) 0.476(2) 0.866(2) 0.0533(4) Uiso 1.000000 1 R . . .
C1 C 0.54955(19) 0.69857(19) 0.59102(16) 0.0426(4) Uani 1.000000 1 . . . .
C2 C 0.6924(2) 0.6681(2) 0.56952(19) 0.0515(5) Uani 1.000000 1 . . . .
H2a H 0.7318(2) 0.5965(2) 0.54913(19) 0.0618(5) Uiso 1.000000 1 R . . .
C3 C 0.7762(2) 0.7419(2) 0.5779(2) 0.0555(5) Uani 1.000000 1 . . . .
H3 H 0.8708(2) 0.7206(2) 0.5630(2) 0.0666(6) Uiso 1.000000 1 R . . .
C4 C 0.7176(2) 0.8472(2) 0.6087(2) 0.0571(5) Uani 1.000000 1 . . . .
C5 C 0.5779(2) 0.8809(2) 0.6291(2) 0.0572(5) Uani 1.000000 1 . . . .
H5 H 0.5403(2) 0.9534(2) 0.6484(2) 0.0686(6) Uiso 1.000000 1 R . . .
C6 C 0.4925(2) 0.80733(19) 0.62122(19) 0.0469(4) Uani 1.000000 1 . . . .
C7 C 0.3408(2) 0.8491(2) 0.6380(2) 0.0549(5) Uani 1.000000 1 . . . .
H7a H 0.3143(2) 0.8739(2) 0.5631(2) 0.0659(6) Uiso 1.000000 1 R . . .
H7b H 0.3201(2) 0.9244(2) 0.6597(2) 0.0659(6) Uiso 1.000000 1 R . . .
C8 C 0.1151(2) 0.8048(2) 0.7625(2) 0.0604(6) Uani 1.000000 1 . . . .
H8a H 0.1148(2) 0.8737(2) 0.7886(2) 0.0725(7) Uiso 1.000000 1 R . . .
H8b H 0.0756(2) 0.8419(2) 0.6927(2) 0.0725(7) Uiso 1.000000 1 R . . .
C9 C 0.0276(2) 0.7068(3) 0.8596(2) 0.0625(6) Uani 1.000000 1 . . . .
H9a H 0.0752(2) 0.6612(3) 0.9243(2) 0.0750(7) Uiso 1.000000 1 R . . .
H9b H -0.0568(2) 0.7525(3) 0.8899(2) 0.0750(7) Uiso 1.000000 1 R . . .
C10 C -0.0086(2) 0.6086(2) 0.8244(2) 0.0555(5) Uani 1.000000 1 . . . .
H10a H -0.0437(2) 0.6528(2) 0.7524(2) 0.0666(6) Uiso 1.000000 1 R . . .
H10b H -0.0805(2) 0.5634(2) 0.8866(2) 0.0666(6) Uiso 1.000000 1 R . . .
C11 C 0.07130(19) 0.4127(2) 0.77883(19) 0.0508(5) Uani 1.000000 1 . . . .
H11a H -0.01340(19) 0.3848(2) 0.83372(19) 0.0609(5) Uiso 1.000000 1 R . . .
H11b H 0.05472(19) 0.4487(2) 0.69901(19) 0.0609(5) Uiso 1.000000 1 R . . .
C12 C 0.1788(2) 0.2986(2) 0.78952(17) 0.0464(4) Uani 1.000000 1 . . . .
C13 C 0.1492(2) 0.1766(2) 0.8706(2) 0.0588(5) Uani 1.000000 1 . . . .
H13 H 0.0623(2) 0.1659(2) 0.9193(2) 0.0705(6) Uiso 1.000000 1 R . . .
C14 C 0.2484(3) 0.0718(2) 0.8790(2) 0.0656(6) Uani 1.000000 1 . . . .
C15 C 0.3775(3) 0.0851(2) 0.8076(2) 0.0680(6) Uani 1.000000 1 . . . .
H15 H 0.4436(3) 0.0136(2) 0.8141(2) 0.0816(8) Uiso 1.000000 1 R . . .
C16 C 0.4084(2) 0.2050(2) 0.7266(2) 0.0590(5) Uani 1.000000 1 . . . .
H16 H 0.4955(2) 0.2135(2) 0.6778(2) 0.0707(7) Uiso 1.000000 1 R . . .
C17 C 0.3116(2) 0.31389(19) 0.71630(16) 0.0444(4) Uani 1.000000 1 . . . .
C18 C 0.2205(2) 0.6841(2) 0.43501(17) 0.0485(4) Uani 1.000000 1 . . . .
C19 C 0.1364(3) 0.7550(3) 0.3415(2) 0.0832(9) Uani 1.000000 1 . . . .
H19a H 0.0671(16) 0.8163(17) 0.3659(11) 0.1249(13) Uiso 1.000000 1 GR . . .
H19b H 0.1948(5) 0.799(2) 0.2675(6) 0.1249(13) Uiso 1.000000 1 GR . . .
H19c H 0.094(2) 0.6945(4) 0.3318(16) 0.1249(13) Uiso 1.000000 1 GR . . .
O5A O 0.3150(7) 0.4845(7) 0.9422(7) 0.103(2) Uani 0.797(4) 1 D . P 1
S1 S 0.43083(8) 0.39112(10) 0.98671(7) 0.0648(3) Uani 0.797(4) 1 D . P 1
C20 C 0.5594(7) 0.3955(10) 0.8579(5) 0.088(2) Uani 0.797(4) 1 D . P 1
C21 C 0.3900(4) 0.2331(4) 1.0251(4) 0.0920(13) Uani 0.797(4) 1 D . P 1
O5b O 0.302(2) 0.4856(16) 0.9459(15) 0.055(4) Uiso 0.203(4) 1 D U P 2
C20a C 0.437(2) 0.294(2) 1.0862(19) 0.133(8) Uiso 0.203(4) 1 D U P 2
S1a S 0.3942(7) 0.3646(7) 0.9490(7) 0.123(2) Uiso 0.203(4) 1 D U P 2
C21a C 0.561(4) 0.398(5) 0.865(4) 0.137(17) Uiso 0.203(4) 1 D U P 2
H20a H 0.5199(10) 0.389(3) 0.8001(13) 0.132(4) Uiso 0.797(4) 1 GR . P 1
H20b H 0.598(2) 0.4750(18) 0.8254(17) 0.132(4) Uiso 0.797(4) 1 GR . P 1
H20c H 0.6298(19) 0.325(2) 0.8784(8) 0.132(4) Uiso 0.797(4) 1 GR . P 1
H21a H 0.322(3) 0.2108(13) 1.0981(16) 0.1380(19) Uiso 0.797(4) 1 GR . P 1
H21b H 0.354(3) 0.2315(9) 0.9630(14) 0.1380(19) Uiso 0.797(4) 1 GR . P 1
H21c H 0.4711(8) 0.1723(6) 1.035(3) 0.1380(19) Uiso 0.797(4) 1 GR . P 1
H20d H 0.483(2) 0.351(2) 1.0968(19) 0.199(12) Uiso 0.203(4) 1 R . P 2
H20e H 0.356(2) 0.276(2) 1.1473(19) 0.199(12) Uiso 0.203(4) 1 R . P 2
H20f H 0.497(2) 0.215(2) 1.0907(19) 0.199(12) Uiso 0.203(4) 1 R . P 2
H21d H 0.559(6) 0.489(7) 0.818(15) 0.21(3) Uiso 0.203(4) 1 GR . P 2
H21e H 0.622(6) 0.375(19) 0.917(4) 0.21(3) Uiso 0.203(4) 1 GR . P 2
H21f H 0.592(9) 0.350(17) 0.813(14) 0.21(3) Uiso 0.203(4) 1 GR . P 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn2 3.03759(19) . ?
Zn1 O1 2.0383(13) . ?
Zn1 O2 2.0529(13) . ?
Zn1 O3 1.9886(14) . ?
Zn1 N1 2.1095(17) . ?
Zn1 N2 2.1096(15) . ?
Zn1 O5A 3.320(7) . ?
Zn2 O1 2.0406(13) 2_666 ?
Zn2 O1 2.0406(13) . ?
Zn2 O2 2.0610(12) 2_666 ?
Zn2 O2 2.0610(12) . ?
Zn2 O4 2.2290(15) . ?
Zn2 O4 2.2290(15) 2_666 ?
Cl1 C4 1.749(2) . ?
Cl2 C14 1.753(2) . ?
O1 C1 1.329(2) . ?
O2 C17 1.323(2) . ?
O3 C18 1.268(2) . ?
O4 C18 1.247(2) . ?
N1 H1 0.86(2) . ?
N1 C7 1.478(3) . ?
N1 C8 1.482(2) . ?
N2 H2 0.86(2) . ?
N2 C10 1.480(2) . ?
N2 C11 1.478(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.404(3) . ?
C2 H2a 0.9300 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(3) . ?
C4 C5 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C6 C7 1.503(3) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.509(4) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.513(3) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C12 1.496(3) . ?
C12 C13 1.394(3) . ?
C12 C17 1.416(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(4) . ?
C14 C15 1.376(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(3) . ?
C18 C19 1.510(3) . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
O5A S1 1.481(6) . ?
S1 C20 1.770(5) . ?
S1 C21 1.788(4) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
O5b S1a 1.48(2) . ?
C20a S1a 1.73(2) . ?
C20a H20d 0.9600 . ?
C20a H20e 0.9600 . ?
C20a H20f 0.9600 . ?
S1a C21a 1.77(3) . ?
C21a H21d 0.9600 . ?
C21a H21e 0.9600 . ?
C21a H21f 0.9600 . ?

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
O1 Zn1 Zn2 41.90(4) . . ?
O2 Zn1 Zn2 42.51(3) . . ?
O2 Zn1 O1 79.24(5) . . ?
O3 Zn1 Zn2 90.26(4) . . ?
O3 Zn1 O1 104.72(6) . . ?
O3 Zn1 O2 100.02(6) . . ?
N1 Zn1 Zn2 131.21(5) . . ?
N1 Zn1 O1 89.45(6) . . ?
N1 Zn1 O2 157.05(7) . . ?
N1 Zn1 O3 102.16(7) . . ?
N2 Zn1 Zn2 131.93(5) . . ?
N2 Zn1 O1 155.42(7) . . ?
N2 Zn1 O2 89.45(6) . . ?
N2 Zn1 O3 98.67(6) . . ?
N2 Zn1 N1 92.98(7) . . ?
O5A Zn1 Zn2 112.92(12) . . ?
O5A Zn1 O1 97.04(13) . . ?
O5A Zn1 O2 93.74(13) . . ?
O5A Zn1 O3 156.03(13) . . ?
O5A Zn1 N1 67.68(14) . . ?
O5A Zn1 N2 61.70(14) . . ?
Zn1 Zn2 Zn1 180.0 2_666 . ?
O1 Zn2 Zn1 138.16(4) 2_666 . ?
O1 Zn2 Zn1 138.16(4) . 2_666 ?
O1 Zn2 Zn1 41.84(4) 2_666 2_666 ?
O1 Zn2 Zn1 41.84(4) . . ?
O1 Zn2 O1 180.0 2_666 . ?
O2 Zn2 Zn1 42.31(4) . . ?
O2 Zn2 Zn1 42.31(4) 2_666 2_666 ?
O2 Zn2 Zn1 137.69(4) . 2_666 ?
O2 Zn2 Zn1 137.69(4) 2_666 . ?
O2 Zn2 O1 101.01(5) . 2_666 ?
O2 Zn2 O1 78.99(5) 2_666 2_666 ?
O2 Zn2 O1 101.01(5) 2_666 . ?
O2 Zn2 O1 78.99(5) . . ?
O2 Zn2 O2 180.0 2_666 . ?
O4 Zn2 Zn1 111.42(3) . 2_666 ?
O4 Zn2 Zn1 111.42(3) 2_666 . ?
O4 Zn2 Zn1 68.58(3) . . ?
O4 Zn2 Zn1 68.58(3) 2_666 2_666 ?
O4 Zn2 O1 86.25(6) . . ?
O4 Zn2 O1 93.75(6) . 2_666 ?
O4 Zn2 O1 86.25(6) 2_666 2_666 ?
O4 Zn2 O1 93.75(6) 2_666 . ?
O4 Zn2 O2 94.84(6) . 2_666 ?
O4 Zn2 O2 85.16(6) 2_666 2_666 ?
O4 Zn2 O2 85.16(6) . . ?
O4 Zn2 O2 94.84(6) 2_666 . ?
O4 Zn2 O4 180.0 2_666 . ?
Zn2 O1 Zn1 96.27(5) . . ?
C1 O1 Zn1 129.35(11) . . ?
C1 O1 Zn2 134.19(11) . . ?
Zn2 O2 Zn1 95.18(5) . . ?
C17 O2 Zn1 127.50(11) . . ?
C17 O2 Zn2 134.98(12) . . ?
C18 O3 Zn1 118.88(13) . . ?
C18 O4 Zn2 136.54(13) . . ?
H1 N1 Zn1 107.0(16) . . ?
C7 N1 Zn1 108.65(12) . . ?
C7 N1 H1 109.2(16) . . ?
C8 N1 Zn1 111.97(13) . . ?
C8 N1 H1 109.5(16) . . ?
C8 N1 C7 110.37(17) . . ?
H2 N2 Zn1 105.5(16) . . ?
C10 N2 Zn1 112.23(13) . . ?
C10 N2 H2 110.2(16) . . ?
C11 N2 Zn1 109.53(11) . . ?
C11 N2 H2 107.4(15) . . ?
C11 N2 C10 111.66(16) . . ?
C2 C1 O1 121.47(17) . . ?
C6 C1 O1 120.37(16) . . ?
C6 C1 C2 118.16(18) . . ?
H2a C2 C1 119.19(12) . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H2a 119.19(13) . . ?
H3 C3 C2 120.49(13) . . ?
C4 C3 C2 119.03(19) . . ?
C4 C3 H3 120.49(12) . . ?
C3 C4 Cl1 120.20(17) . . ?
C5 C4 Cl1 118.82(18) . . ?
C5 C4 C3 120.98(19) . . ?
H5 C5 C4 119.73(13) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.73(12) . . ?
C5 C6 C1 119.67(18) . . ?
C7 C6 C1 120.43(17) . . ?
C7 C6 C5 119.81(18) . . ?
C6 C7 N1 113.50(17) . . ?
H7a C7 N1 108.87(11) . . ?
H7a C7 C6 108.87(13) . . ?
H7b C7 N1 108.87(10) . . ?
H7b C7 C6 108.87(11) . . ?
H7b C7 H7a 107.7 . . ?
H8a C8 N1 109.08(11) . . ?
H8b C8 N1 109.08(12) . . ?
H8b C8 H8a 107.8 . . ?
C9 C8 N1 112.56(19) . . ?
C9 C8 H8a 109.08(12) . . ?
C9 C8 H8b 109.08(13) . . ?
H9a C9 C8 108.31(13) . . ?
H9b C9 C8 108.31(11) . . ?
H9b C9 H9a 107.4 . . ?
C10 C9 C8 115.87(19) . . ?
C10 C9 H9a 108.31(13) . . ?
C10 C9 H9b 108.31(11) . . ?
C9 C10 N2 112.27(17) . . ?
H10a C10 N2 109.15(11) . . ?
H10a C10 C9 109.15(14) . . ?
H10b C10 N2 109.15(11) . . ?
H10b C10 C9 109.15(12) . . ?
H10b C10 H10a 107.9 . . ?
H11a C11 N2 109.07(9) . . ?
H11b C11 N2 109.07(11) . . ?
H11b C11 H11a 107.8 . . ?
C12 C11 N2 112.61(16) . . ?
C12 C11 H11a 109.07(10) . . ?
C12 C11 H11b 109.07(11) . . ?
C13 C12 C11 120.57(18) . . ?
C17 C12 C11 119.96(18) . . ?
C17 C12 C13 119.5(2) . . ?
H13 C13 C12 119.92(13) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.92(13) . . ?
C13 C14 Cl2 119.68(18) . . ?
C15 C14 Cl2 119.3(2) . . ?
C15 C14 C13 121.0(2) . . ?
H15 C15 C14 120.19(15) . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.19(14) . . ?
H16 C16 C15 119.37(14) . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16 119.37(11) . . ?
C12 C17 O2 119.78(18) . . ?
C16 C17 O2 121.73(17) . . ?
C16 C17 C12 118.49(18) . . ?
O4 C18 O3 125.54(19) . . ?
C19 C18 O3 115.8(2) . . ?
C19 C18 O4 118.68(19) . . ?
H19a C19 C18 109.5 . . ?
H19b C19 C18 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C18 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
S1 O5A Zn1 126.1(4) . . ?
C20 S1 O5A 105.0(4) . . ?
C21 S1 O5A 107.6(3) . . ?
C21 S1 C20 97.1(4) . . ?
H20a C20 S1 109.5 . . ?
H20b C20 S1 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 S1 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 S1 109.5 . . ?
H21b C21 S1 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 S1 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H20d C20a S1a 109.5 . . ?
H20e C20a S1a 109.5 . . ?
H20e C20a H20d 109.5 . . ?
H20f C20a S1a 109.5 . . ?
H20f C20a H20d 109.5 . . ?
H20f C20a H20e 109.5 . . ?
C20a S1a O5b 107.7(12) . . ?
C21a S1a O5b 111(2) . . ?
C21a S1a C20a 96.5(18) . . ?
H21d C21a S1a 109.5 . . ?
H21e C21a S1a 109.5 . . ?
H21e C21a H21d 109.5 . . ?
H21f C21a S1a 109.5 . . ?
H21f C21a H21d 109.5 . . ?
H21f C21a H21e 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Zn1 O5A 1 1
Zn1 S1 1 5
Zn1 O5b 1 1
Zn1 S1a 1 5
O5A S1 1 2
O5A C20 1 6
O5A C21 1 7
S1 C20 1 3
S1 C21 1 4
C20 C21 1 8
O5b C20a 1 6
O5b S1a 1 2
O5b C21a 1 7
C20a C21a 1 8
S1a C20a 1 3
S1a C21a 1 4

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 3.3209 0.0012 0.0012
2 0.0200 1.4819 0.0012 0.0012
3 0.0200 1.7474 0.0223 0.0223
4 0.0200 1.7789 0.0087 0.0087
5 0.0400 4.1114 0.2485 0.2485
6 0.0400 2.5896 0.0045 0.0045
7 0.0400 2.6615 0.0181 0.0181
8 0.0400 2.6375 0.0293 0.0293

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O5b S1a 0.0800
C20a S1a 0.0400
S1a C21a 0.0400

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2244631'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H24 Cl2 N2 O4 Zn2'
_chemical_formula_weight         546.08

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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   18.9651(4)
_cell_length_b                   10.1066(3)
_cell_length_c                   11.3647(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2178.30(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.148
_cell_measurement_theta_max      25.040

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.475
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15700
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_full        25.040
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             3848
_reflns_number_gt                3385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.979

_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0330P)²+0.1220P] 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_abs_structure_details 
;
 Flack x determined using 1459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3783
_refine_ls_number_parameters     270
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_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 0.53300(2) 0.43092(6) 0.56261(4) 0.05030(17) Uani 1 1 d . . . . .
Zn2 Zn 0.64733(3) 0.23012(5) 0.46948(6) 0.05073(16) Uani 1 1 d . . . . .
Cl2 Cl 0.71380(10) 0.07047(16) 0.53858(16) 0.0864(5) Uani 1 1 d . . . . .
Cl1 Cl 0.53302(8) 0.4094(2) 0.76151(12) 0.0857(6) Uani 1 1 d . . . . .
O1 O 0.64176(16) 0.4176(3) 0.5258(3) 0.0481(8) Uani 1 1 d . . . . .
N2 N 0.4246(2) 0.4171(6) 0.5198(5) 0.0648(14) Uani 1 1 d . . . . .
O3 O 0.72094(19) 0.3312(4) 0.3555(3) 0.0633(10) Uani 1 1 d . . . . .
O2 O 0.54601(18) 0.2495(4) 0.4894(4) 0.0722(12) Uani 1 1 d . . . . .
C1 C 0.6732(2) 0.5089(5) 0.4579(4) 0.0464(10) Uani 1 1 d . . . . .
C10 C 0.3835(3) 0.5175(10) 0.5848(6) 0.091(2) Uani 1 1 d . . . . .
H11A H 0.389013 0.502326 0.668589 0.110 Uiso 1 1 calc R U . . .
H11B H 0.333957 0.507156 0.565826 0.110 Uiso 1 1 calc R U . . .
O4 O 0.5958(2) 0.1005(4) 0.3220(4) 0.0706(11) Uani 1 1 d . . . . .
C6 C 0.6604(2) 0.6436(5) 0.4713(6) 0.0543(11) Uani 1 1 d . . . . .
C7 C 0.6066(3) 0.6893(6) 0.5590(6) 0.0679(14) Uani 1 1 d . . . . .
H8A H 0.620497 0.661257 0.637259 0.081 Uiso 1 1 calc R U . . .
H8B H 0.604257 0.785176 0.558418 0.081 Uiso 1 1 calc R U . . .
N1 N 0.5360(2) 0.6338(5) 0.5305(4) 0.0591(13) Uani 1 1 d . . . . .
C8 C 0.4788(4) 0.7017(7) 0.5960(6) 0.086(2) Uani 1 1 d . . . . .
H9A H 0.483031 0.796421 0.584450 0.104 Uiso 1 1 calc R U . . .
H9B H 0.484166 0.683879 0.679394 0.104 Uiso 1 1 calc R U . . .
C9 C 0.4058(3) 0.6572(8) 0.5568(6) 0.086(2) Uani 1 1 d . . . . .
H10A H 0.371544 0.716688 0.591825 0.104 Uiso 1 1 calc R U . . .
H10B H 0.402901 0.668759 0.472195 0.104 Uiso 1 1 calc R U . . .
C11 C 0.3995(3) 0.2792(8) 0.5411(7) 0.089(2) Uani 1 1 d . . . . .
H12A H 0.348407 0.277992 0.537556 0.107 Uiso 1 1 calc R U . . .
H12B H 0.413334 0.252418 0.619702 0.107 Uiso 1 1 calc R U . . .
C12 C 0.4279(3) 0.1811(7) 0.4545(6) 0.0748(18) Uani 1 1 d . . . . .
C13 C 0.3826(4) 0.0913(8) 0.3957(9) 0.104(3) Uani 1 1 d . . . . .
H14 H 0.334576 0.090795 0.412004 0.125 Uiso 1 1 calc R U . . .
C14 C 0.4101(5) 0.0056(10) 0.3151(11) 0.124(3) Uani 1 1 d . . . . .
H15 H 0.379973 -0.053800 0.278018 0.149 Uiso 1 1 calc R U . . .
C15 C 0.4807(4) 0.0037(7) 0.2864(7) 0.092(2) Uani 1 1 d . . . . .
H16 H 0.497666 -0.053559 0.228904 0.111 Uiso 1 1 calc R U . . .
C16 C 0.5252(3) 0.0874(5) 0.3442(6) 0.0649(16) Uani 1 1 d . . . . .
C18 C 0.7732(3) 0.2754(7) 0.2802(7) 0.086(2) Uani 1 1 d . . . . .
H1A H 0.768794 0.180779 0.280149 0.129 Uiso 1 1 calc R U . . .
H1B H 0.766859 0.308292 0.201672 0.129 Uiso 1 1 calc R U . . .
H1C H 0.819236 0.299574 0.308107 0.129 Uiso 1 1 calc R U . . .
C2 C 0.7179(2) 0.4659(5) 0.3683(5) 0.0512(12) Uani 1 1 d . . . . .
C3 C 0.7537(3) 0.5545(6) 0.2956(6) 0.0686(16) Uani 1 1 d . . . . .
H3 H 0.783803 0.524735 0.236657 0.082 Uiso 1 1 calc R U . . .
C4 C 0.7430(4) 0.6872(7) 0.3142(7) 0.0836(18) Uani 1 1 d . . . . .
H4 H 0.767049 0.748145 0.267880 0.100 Uiso 1 1 calc R U . . .
C5 C 0.6982(4) 0.7317(6) 0.3985(7) 0.0751(17) Uani 1 1 d . . . . .
H5 H 0.692280 0.822388 0.408569 0.090 Uiso 1 1 calc R U . . .
C17 C 0.4990(3) 0.1730(6) 0.4315(5) 0.0628(15) Uani 1 1 d . . . . .
C19 C 0.6272(5) 0.0140(7) 0.2374(7) 0.095(2) Uani 1 1 d . . . . .
H19A H 0.676570 0.033944 0.230585 0.142 Uiso 1 1 calc R U . . .
H19B H 0.621501 -0.076062 0.262405 0.142 Uiso 1 1 calc R U . . .
H19C H 0.604812 0.026162 0.162463 0.142 Uiso 1 1 calc R U . . .
H2N2 H 0.421(3) 0.432(5) 0.453(5) 0.046(15) Uiso 1 1 d . . . . .
H1N1 H 0.535(3) 0.642(6) 0.461(6) 0.056(17) Uiso 1 1 d . . . . .


_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 O2 2.029(4) . ?
Zn1 N1 2.084(6) . ?
Zn1 O1 2.109(3) . ?
Zn1 N2 2.117(5) . ?
Zn1 Cl1 2.2708(15) . ?
Zn1 Zn2 3.1527(7) . ?
Zn2 O2 1.945(4) . ?
Zn2 O1 2.003(3) . ?
Zn2 O3 2.161(4) . ?
Zn2 Cl2 2.1931(17) . ?
Zn2 O4 2.342(4) . ?
O1 C1 1.342(6) . ?
N2 C10 1.477(9) . ?
N2 C11 1.493(9) . ?
N2 H2N2 0.78(6) . ?
O3 C2 1.371(6) . ?
O3 C18 1.426(6) . ?
O2 C17 1.351(6) . ?
C1 C6 1.391(7) . ?
C1 C2 1.394(7) . ?
C10 C9 1.508(11) . ?
C10 H11A 0.9700 . ?
C10 H11B 0.9700 . ?
O4 C16 1.368(8) . ?
O4 C19 1.429(8) . ?
C6 C5 1.411(9) . ?
C6 C7 1.500(9) . ?
C7 N1 1.487(8) . ?
C7 H8A 0.9700 . ?
C7 H8B 0.9700 . ?
N1 C8 1.485(7) . ?
N1 H1N1 0.80(6) . ?
C8 C9 1.522(10) . ?
C8 H9A 0.9700 . ?
C8 H9B 0.9700 . ?
C9 H10A 0.9700 . ?
C9 H10B 0.9700 . ?
C11 C12 1.497(10) . ?
C11 H12A 0.9700 . ?
C11 H12B 0.9700 . ?
C12 C17 1.377(9) . ?
C12 C13 1.416(10) . ?
C13 C14 1.364(14) . ?
C13 H14 0.9300 . ?
C14 C15 1.379(12) . ?
C14 H15 0.9300 . ?
C15 C16 1.363(8) . ?
C15 H16 0.9300 . ?
C16 C17 1.407(9) . ?
C18 H1A 0.9600 . ?
C18 H1B 0.9600 . ?
C18 H1C 0.9600 . ?
C2 C3 1.394(8) . ?
C3 C4 1.373(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
O2 Zn1 N1 144.53(19) . . ?
O2 Zn1 O1 75.05(13) . . ?
N1 Zn1 O1 90.05(15) . . ?
O2 Zn1 N2 88.0(2) . . ?
N1 Zn1 N2 92.9(2) . . ?
O1 Zn1 N2 154.14(18) . . ?
O2 Zn1 Cl1 108.76(16) . . ?
N1 Zn1 Cl1 105.58(14) . . ?
O1 Zn1 Cl1 101.03(10) . . ?
N2 Zn1 Cl1 102.87(15) . . ?
O2 Zn1 Zn2 36.57(10) . . ?
N1 Zn1 Zn2 123.75(13) . . ?
O1 Zn1 Zn2 38.71(9) . . ?
N2 Zn1 Zn2 123.25(16) . . ?
Cl1 Zn1 Zn2 105.81(5) . . ?
O2 Zn2 O1 79.37(14) . . ?
O2 Zn2 O3 131.34(19) . . ?
O1 Zn2 O3 77.20(13) . . ?
O2 Zn2 Cl2 126.89(16) . . ?
O1 Zn2 Cl2 127.74(11) . . ?
O3 Zn2 Cl2 101.01(12) . . ?
O2 Zn2 O4 74.17(16) . . ?
O1 Zn2 O4 137.40(14) . . ?
O3 Zn2 O4 96.03(15) . . ?
Cl2 Zn2 O4 94.86(12) . . ?
O2 Zn2 Zn1 38.43(11) . . ?
O1 Zn2 Zn1 41.19(9) . . ?
O3 Zn2 Zn1 109.96(10) . . ?
Cl2 Zn2 Zn1 138.48(6) . . ?
O4 Zn2 Zn1 108.26(11) . . ?
C1 O1 Zn2 116.3(3) . . ?
C1 O1 Zn1 120.3(3) . . ?
Zn2 O1 Zn1 100.10(15) . . ?
C10 N2 C11 113.1(5) . . ?
C10 N2 Zn1 110.6(4) . . ?
C11 N2 Zn1 109.5(4) . . ?
C10 N2 H2N2 108(4) . . ?
C11 N2 H2N2 108(4) . . ?
Zn1 N2 H2N2 107(4) . . ?
C2 O3 C18 119.0(4) . . ?
C2 O3 Zn2 112.3(3) . . ?
C18 O3 Zn2 128.5(4) . . ?
C17 O2 Zn2 122.5(4) . . ?
C17 O2 Zn1 129.6(4) . . ?
Zn2 O2 Zn1 105.00(16) . . ?
O1 C1 C6 122.2(4) . . ?
O1 C1 C2 118.4(4) . . ?
C6 C1 C2 119.4(5) . . ?
N2 C10 C9 112.9(5) . . ?
N2 C10 H11A 109.0 . . ?
C9 C10 H11A 109.0 . . ?
N2 C10 H11B 109.0 . . ?
C9 C10 H11B 109.0 . . ?
H11A C10 H11B 107.8 . . ?
C16 O4 C19 118.3(5) . . ?
C16 O4 Zn2 109.3(3) . . ?
C19 O4 Zn2 130.5(4) . . ?
C1 C6 C5 117.7(5) . . ?
C1 C6 C7 119.5(5) . . ?
C5 C6 C7 122.7(5) . . ?
N1 C7 C6 110.6(4) . . ?
N1 C7 H8A 109.5 . . ?
C6 C7 H8A 109.5 . . ?
N1 C7 H8B 109.5 . . ?
C6 C7 H8B 109.5 . . ?
H8A C7 H8B 108.1 . . ?
C8 N1 C7 112.0(5) . . ?
C8 N1 Zn1 110.3(5) . . ?
C7 N1 Zn1 111.0(3) . . ?
C8 N1 H1N1 115(4) . . ?
C7 N1 H1N1 102(4) . . ?
Zn1 N1 H1N1 106(4) . . ?
N1 C8 C9 112.5(5) . . ?
N1 C8 H9A 109.1 . . ?
C9 C8 H9A 109.1 . . ?
N1 C8 H9B 109.1 . . ?
C9 C8 H9B 109.1 . . ?
H9A C8 H9B 107.8 . . ?
C10 C9 C8 118.0(6) . . ?
C10 C9 H10A 107.8 . . ?
C8 C9 H10A 107.8 . . ?
C10 C9 H10B 107.8 . . ?
C8 C9 H10B 107.8 . . ?
H10A C9 H10B 107.2 . . ?
N2 C11 C12 113.4(5) . . ?
N2 C11 H12A 108.9 . . ?
C12 C11 H12A 108.9 . . ?
N2 C11 H12B 108.9 . . ?
C12 C11 H12B 108.9 . . ?
H12A C11 H12B 107.7 . . ?
C17 C12 C13 117.8(8) . . ?
C17 C12 C11 121.1(5) . . ?
C13 C12 C11 121.1(7) . . ?
C14 C13 C12 119.5(8) . . ?
C14 C13 H14 120.3 . . ?
C12 C13 H14 120.3 . . ?
C13 C14 C15 122.6(8) . . ?
C13 C14 H15 118.7 . . ?
C15 C14 H15 118.7 . . ?
C16 C15 C14 118.6(8) . . ?
C16 C15 H16 120.7 . . ?
C14 C15 H16 120.7 . . ?
C15 C16 O4 125.2(6) . . ?
C15 C16 C17 120.2(6) . . ?
O4 C16 C17 114.6(5) . . ?
O3 C18 H1A 109.5 . . ?
O3 C18 H1B 109.5 . . ?
H1A C18 H1B 109.5 . . ?
O3 C18 H1C 109.5 . . ?
H1A C18 H1C 109.5 . . ?
H1B C18 H1C 109.5 . . ?
O3 C2 C1 114.3(4) . . ?
O3 C2 C3 123.7(5) . . ?
C1 C2 C3 121.9(5) . . ?
C4 C3 C2 117.6(6) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 121.5(6) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
O2 C17 C12 121.3(6) . . ?
O2 C17 C16 117.6(5) . . ?
C12 C17 C16 121.1(6) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Zn2 O1 C1 C6 165.3(4) . . . . ?
Zn1 O1 C1 C6 44.2(6) . . . . ?
Zn2 O1 C1 C2 -12.1(5) . . . . ?
Zn1 O1 C1 C2 -133.2(4) . . . . ?
C11 N2 C10 C9 -176.1(5) . . . . ?
Zn1 N2 C10 C9 60.7(6) . . . . ?
O1 C1 C6 C5 177.6(5) . . . . ?
C2 C1 C6 C5 -5.0(7) . . . . ?
O1 C1 C6 C7 -3.8(7) . . . . ?
C2 C1 C6 C7 173.6(5) . . . . ?
C1 C6 C7 N1 -59.9(7) . . . . ?
C5 C6 C7 N1 118.7(6) . . . . ?
C6 C7 N1 C8 -165.9(5) . . . . ?
C6 C7 N1 Zn1 70.4(5) . . . . ?
C7 N1 C8 C9 173.1(6) . . . . ?
Zn1 N1 C8 C9 -62.8(7) . . . . ?
N2 C10 C9 C8 -67.3(7) . . . . ?
N1 C8 C9 C10 68.3(8) . . . . ?
C10 N2 C11 C12 165.5(5) . . . . ?
Zn1 N2 C11 C12 -70.6(6) . . . . ?
N2 C11 C12 C17 51.1(8) . . . . ?
N2 C11 C12 C13 -130.5(7) . . . . ?
C17 C12 C13 C14 -3.3(12) . . . . ?
C11 C12 C13 C14 178.3(8) . . . . ?
C12 C13 C14 C15 -1.0(15) . . . . ?
C13 C14 C15 C16 2.5(14) . . . . ?
C14 C15 C16 O4 -177.2(7) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C19 O4 C16 C15 -4.5(9) . . . . ?
Zn2 O4 C16 C15 -170.2(5) . . . . ?
C19 O4 C16 C17 177.8(5) . . . . ?
Zn2 O4 C16 C17 12.2(6) . . . . ?
C18 O3 C2 C1 -169.9(5) . . . . ?
Zn2 O3 C2 C1 5.2(5) . . . . ?
C18 O3 C2 C3 12.8(8) . . . . ?
Zn2 O3 C2 C3 -172.1(4) . . . . ?
O1 C1 C2 O3 4.0(6) . . . . ?
C6 C1 C2 O3 -173.5(4) . . . . ?
O1 C1 C2 C3 -178.6(5) . . . . ?
C6 C1 C2 C3 3.9(7) . . . . ?
O3 C2 C3 C4 176.5(6) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C2 C3 C4 C5 -1.3(10) . . . . ?
C3 C4 C5 C6 0.0(11) . . . . ?
C1 C6 C5 C4 3.2(10) . . . . ?
C7 C6 C5 C4 -175.3(6) . . . . ?
Zn2 O2 C17 C12 174.5(4) . . . . ?
Zn1 O2 C17 C12 -28.0(8) . . . . ?
Zn2 O2 C17 C16 -7.3(8) . . . . ?
Zn1 O2 C17 C16 150.2(4) . . . . ?
C13 C12 C17 O2 -175.8(6) . . . . ?
C11 C12 C17 O2 2.7(9) . . . . ?
C13 C12 C17 C16 6.1(9) . . . . ?
C11 C12 C17 C16 -175.5(6) . . . . ?
C15 C16 C17 O2 177.1(6) . . . . ?
O4 C16 C17 O2 -5.2(8) . . . . ?
C15 C16 C17 C12 -4.7(9) . . . . ?
O4 C16 C17 C12 173.0(5) . . . . ?

_refine_diff_density_max         0.286
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2202995'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H24 Cl2 N2 O6 Zn2'
_chemical_formula_weight         602.10

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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   12.6975(7)
_cell_length_b                   16.8418(10)
_cell_length_c                   22.4492(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4800.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.204
_cell_measurement_theta_max      31.719

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.261
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53112
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         31.719
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8135
_reflns_number_gt                4846
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0743P)²+0.3267P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7949
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_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 0.55152(2) 0.67785(2) 0.69731(2) 0.03853(11) Uani 1 1 d . . . . .
Zn2 Zn 0.34144(2) 0.60409(2) 0.69077(2) 0.03666(11) Uani 1 1 d . . . . .
Cl1 Cl 0.68526(9) 0.38153(7) 0.47781(4) 0.0844(3) Uani 1 1 d . . . . .
Cl2 Cl 0.52229(10) 0.61995(9) 1.00869(4) 0.1020(4) Uani 1 1 d . . . . .
N1 N 0.66779(17) 0.69132(14) 0.63212(10) 0.0396(5) Uani 1 1 d . . . . .
N2 N 0.61584(15) 0.75533(12) 0.75861(10) 0.0351(5) Uani 1 1 d . . . . .
O1 O 0.47865(14) 0.58980(11) 0.65117(9) 0.0419(4) Uani 1 1 d . . . . .
O2 O 0.42576(14) 0.65174(12) 0.75505(8) 0.0433(4) Uani 1 1 d . . . . .
O3 O 0.44901(13) 0.76449(11) 0.65558(9) 0.0449(5) Uani 1 1 d . . . . .
O4 O 0.29178(13) 0.70390(11) 0.65488(8) 0.0397(4) Uani 1 1 d . . . . .
O5 O 0.25240(15) 0.51083(12) 0.69467(8) 0.0464(5) Uani 1 1 d . . . . .
O6 O 0.17163(14) 0.59256(11) 0.75544(9) 0.0449(5) Uani 1 1 d . . . . .
C1 C 0.52632(19) 0.54292(16) 0.61105(11) 0.0376(6) Uani 1 1 d . . . . .
C2 C 0.4980(2) 0.46308(17) 0.60584(13) 0.0503(7) Uani 1 1 d . . . . .
H2 H 0.444810 0.442845 0.629942 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5473(3) 0.4139(2) 0.56575(15) 0.0581(8) Uani 1 1 d . . . . .
H3 H 0.527645 0.360841 0.562909 0.070 Uiso 1 1 calc R U . . .
C4 C 0.6248(3) 0.4430(2) 0.53034(14) 0.0555(8) Uani 1 1 d . . . . .
C5 C 0.6554(2) 0.5220(2) 0.53419(13) 0.0532(8) Uani 1 1 d . . . . .
H5 H 0.708905 0.541112 0.509837 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6057(2) 0.57278(17) 0.57462(12) 0.0415(6) Uani 1 1 d . . . . .
C7 C 0.6309(2) 0.65958(18) 0.57395(13) 0.0489(7) Uani 1 1 d . . . . .
H7A H 0.684876 0.669176 0.544251 0.059 Uiso 1 1 calc R U . . .
H7B H 0.568415 0.688625 0.561930 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7047(2) 0.77436(18) 0.62611(14) 0.0529(7) Uani 1 1 d . . . . .
H8A H 0.647803 0.806477 0.610314 0.063 Uiso 1 1 calc R U . . .
H8B H 0.762178 0.775924 0.597645 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7417(2) 0.81026(19) 0.68426(14) 0.0500(7) Uani 1 1 d . . . . .
H9A H 0.778999 0.859119 0.675352 0.060 Uiso 1 1 calc R U . . .
H9B H 0.791938 0.774082 0.702266 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6566(2) 0.82865(16) 0.73005(14) 0.0470(7) Uani 1 1 d . . . . .
H10A H 0.685365 0.863438 0.760414 0.056 Uiso 1 1 calc R U . . .
H10B H 0.599040 0.856331 0.710696 0.056 Uiso 1 1 calc R U . . .
C11 C 0.5422(2) 0.77377(17) 0.80772(12) 0.0436(6) Uani 1 1 d . . . . .
H11A H 0.481117 0.800648 0.791423 0.052 Uiso 1 1 calc R U . . .
H11B H 0.576438 0.810036 0.835148 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5061(2) 0.70197(16) 0.84161(12) 0.0401(6) Uani 1 1 d . . . . .
C13 C 0.5304(2) 0.6924(2) 0.90152(13) 0.0520(7) Uani 1 1 d . . . . .
H13 H 0.574449 0.728656 0.920331 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4898(3) 0.6295(2) 0.93318(13) 0.0595(9) Uani 1 1 d . . . . .
C15 C 0.4254(2) 0.5749(2) 0.90683(14) 0.0565(8) Uani 1 1 d . . . . .
H15 H 0.397135 0.533336 0.928961 0.068 Uiso 1 1 calc R U . . .
C16 C 0.4027(2) 0.58216(18) 0.84674(13) 0.0456(7) Uani 1 1 d . . . . .
H16 H 0.359474 0.544754 0.828507 0.055 Uiso 1 1 calc R U . . .
C17 C 0.44307(18) 0.64407(16) 0.81340(11) 0.0362(6) Uani 1 1 d . . . . .
C18 C 0.35391(19) 0.76042(15) 0.64185(11) 0.0372(5) Uani 1 1 d . . . . .
C19 C 0.3069(2) 0.8280(2) 0.60684(15) 0.0588(9) Uani 1 1 d . . . . .
H19A H 0.233851 0.817365 0.599337 0.088 Uiso 0.5 1 calc R U P . .
H19B H 0.313454 0.876323 0.629218 0.088 Uiso 0.5 1 calc R U P . .
H19C H 0.343561 0.833382 0.569647 0.088 Uiso 0.5 1 calc R U P . .
H19D H 0.360060 0.867349 0.599465 0.088 Uiso 0.5 1 calc R U P . .
H19E H 0.280456 0.808391 0.569584 0.088 Uiso 0.5 1 calc R U P . .
H19F H 0.250350 0.851332 0.629155 0.088 Uiso 0.5 1 calc R U P . .
C20 C 0.17558(18) 0.52868(15) 0.72851(12) 0.0367(6) Uani 1 1 d . . . . .
C21 C 0.0891(2) 0.46728(16) 0.73477(15) 0.0505(7) Uani 1 1 d . . . . .
H21A H 0.119695 0.416510 0.743611 0.076 Uiso 1 1 calc R U . . .
H21B H 0.050178 0.463954 0.698184 0.076 Uiso 1 1 calc R U . . .
H21C H 0.042520 0.482459 0.766485 0.076 Uiso 1 1 calc R U . . .
H1N1 H 0.726(3) 0.6640(19) 0.6446(13) 0.061 Uiso 1 1 d . U . . .
H2N2 H 0.667(2) 0.7303(19) 0.7765(14) 0.061 Uiso 1 1 d . 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 O1 2.0318(18) . ?
Zn1 N2 2.065(2) . ?
Zn1 N1 2.091(2) . ?
Zn1 O2 2.1031(18) . ?
Zn1 O3 2.1683(18) . ?
Zn1 O6 2.3483(19) 8_657 ?
Zn1 Zn2 2.9462(4) . ?
Zn2 O5 1.9373(19) . ?
Zn2 O4 1.9678(18) . ?
Zn2 O2 1.9679(18) . ?
Zn2 O1 1.9708(18) . ?
Cl1 C4 1.747(3) . ?
Cl2 C14 1.752(3) . ?
N1 C8 1.481(4) . ?
N1 C7 1.487(4) . ?
N1 H1N1 0.92(3) . ?
N2 C11 1.478(3) . ?
N2 C10 1.485(3) . ?
N2 H2N2 0.87(3) . ?
O1 C1 1.342(3) . ?
O2 C17 1.335(3) . ?
O3 C18 1.248(3) . ?
O4 C18 1.270(3) . ?
O5 C20 1.272(3) . ?
O6 C20 1.235(3) . ?
C1 C6 1.392(4) . ?
C1 C2 1.397(4) . ?
C2 C3 1.374(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.357(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C5 C6 1.398(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.497(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.513(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.523(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.501(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.389(4) . ?
C12 C17 1.411(4) . ?
C13 C14 1.375(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(5) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9300 . ?
C18 C19 1.506(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C20 C21 1.515(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
O1 Zn1 N2 168.86(8) . . ?
O1 Zn1 N1 92.51(8) . . ?
N2 Zn1 N1 96.81(9) . . ?
O1 Zn1 O2 79.39(7) . . ?
N2 Zn1 O2 91.25(8) . . ?
N1 Zn1 O2 171.90(8) . . ?
O1 Zn1 O3 89.86(8) . . ?
N2 Zn1 O3 95.75(8) . . ?
N1 Zn1 O3 92.77(8) . . ?
O2 Zn1 O3 87.21(7) . . ?
O1 Zn1 O6 94.56(7) . 8_657 ?
N2 Zn1 O6 80.14(7) . 8_657 ?
N1 Zn1 O6 85.64(8) . 8_657 ?
O2 Zn1 O6 94.98(7) . 8_657 ?
O3 Zn1 O6 175.36(7) . 8_657 ?
O1 Zn1 Zn2 41.80(5) . . ?
N2 Zn1 Zn2 131.13(6) . . ?
N1 Zn1 Zn2 130.55(6) . . ?
O2 Zn1 Zn2 41.85(5) . . ?
O3 Zn1 Zn2 73.66(5) . . ?
O6 Zn1 Zn2 110.65(5) 8_657 . ?
O5 Zn2 O4 121.61(8) . . ?
O5 Zn2 O2 127.96(8) . . ?
O4 Zn2 O2 97.25(8) . . ?
O5 Zn2 O1 115.93(8) . . ?
O4 Zn2 O1 101.71(8) . . ?
O2 Zn2 O1 84.24(8) . . ?
O5 Zn2 Zn1 150.23(6) . . ?
O4 Zn2 Zn1 87.15(5) . . ?
O2 Zn2 Zn1 45.48(5) . . ?
O1 Zn2 Zn1 43.41(5) . . ?
C8 N1 C7 111.1(2) . . ?
C8 N1 Zn1 112.94(18) . . ?
C7 N1 Zn1 110.67(16) . . ?
C8 N1 H1N1 104(2) . . ?
C7 N1 H1N1 110(2) . . ?
Zn1 N1 H1N1 107.7(19) . . ?
C11 N2 C10 111.6(2) . . ?
C11 N2 Zn1 112.31(15) . . ?
C10 N2 Zn1 112.08(17) . . ?
C11 N2 H2N2 103(2) . . ?
C10 N2 H2N2 110(2) . . ?
Zn1 N2 H2N2 107(2) . . ?
C1 O1 Zn2 140.66(16) . . ?
C1 O1 Zn1 124.49(16) . . ?
Zn2 O1 Zn1 94.79(8) . . ?
C17 O2 Zn2 140.34(17) . . ?
C17 O2 Zn1 120.01(15) . . ?
Zn2 O2 Zn1 92.66(8) . . ?
C18 O3 Zn1 130.58(17) . . ?
C18 O4 Zn2 122.36(16) . . ?
C20 O5 Zn2 106.42(16) . . ?
C20 O6 Zn1 141.29(16) . 8_557 ?
O1 C1 C6 120.6(2) . . ?
O1 C1 C2 120.4(2) . . ?
C6 C1 C2 119.0(3) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 Cl1 120.0(3) . . ?
C5 C4 Cl1 119.2(3) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 C7 120.9(2) . . ?
C5 C6 C7 119.7(3) . . ?
N1 C7 C6 114.2(2) . . ?
N1 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C9 113.4(2) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 116.3(2) . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
N2 C10 C9 111.7(2) . . ?
N2 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C12 113.7(2) . . ?
N2 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C17 118.7(3) . . ?
C13 C12 C11 121.1(3) . . ?
C17 C12 C11 120.2(2) . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 Cl2 119.9(3) . . ?
C13 C14 Cl2 118.9(3) . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O2 C17 C16 122.9(2) . . ?
O2 C17 C12 117.8(2) . . ?
C16 C17 C12 119.3(3) . . ?
O3 C18 O4 125.8(2) . . ?
O3 C18 C19 118.1(2) . . ?
O4 C18 C19 116.1(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
O6 C20 O5 122.0(2) . . ?
O6 C20 C21 121.3(2) . . ?
O5 C20 C21 116.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2202994'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H52 Cl4 N8 O8 S0.64 Zn3'
_chemical_formula_weight         1143.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1806(12)
_cell_length_b                   22.442(2)
_cell_length_c                   20.274(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.960(3)
_cell_angle_gamma                90
_cell_volume                     4994.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.815
_cell_measurement_theta_max      25.152

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             2345
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.726
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145803
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.815
_diffrn_reflns_theta_max         25.152
_diffrn_reflns_theta_full        25.152
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8947
_reflns_number_gt                7088
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_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+4.9506P] 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         8909
_refine_ls_number_parameters     621
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.010
_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 0.24287(4) 0.65964(2) 0.42396(2) 0.05713(13) Uani 1 1 d . . . . .
Zn2 Zn 0.32798(4) 0.61436(2) 0.30047(2) 0.05434(13) Uani 1 1 d . . . . .
Zn3 Zn 0.41565(4) 0.62755(2) 0.16234(2) 0.05214(13) Uani 1 1 d . . . . .
Cl1 Cl -0.23992(16) 0.79643(9) 0.20168(8) 0.1319(6) Uani 1 1 d . . . . .
Cl2 Cl 0.84414(12) 0.78399(7) 0.51516(9) 0.1131(5) Uani 1 1 d . . . . .
Cl3 Cl -0.19717(11) 0.50233(7) 0.06133(9) 0.1131(5) Uani 1 1 d . . . . .
Cl4 Cl 0.92910(11) 0.48490(6) 0.37426(9) 0.1039(5) Uani 1 1 d . . . . .
N1 N 0.0688(3) 0.67346(13) 0.44424(14) 0.0545(7) Uani 1 1 d . . . . .
H1N1 H 0.057660 0.716539 0.448221 0.065 Uiso 1 1 calc R U . . .
N2 N 0.3373(3) 0.67480(13) 0.52273(13) 0.0546(7) Uani 1 1 d . . . . .
H2N2 H 0.339463 0.717815 0.531204 0.066 Uiso 1 1 calc R U . . .
N3 N 0.3217(3) 0.60519(14) 0.06547(14) 0.0578(7) Uani 1 1 d . . . . .
H3N3 H 0.320374 0.561650 0.061637 0.069 Uiso 1 1 calc R U . . .
N4 N 0.5844(3) 0.60496(14) 0.14034(14) 0.0548(7) Uani 1 1 d . . . . .
H4N4 H 0.588915 0.561495 0.136847 0.066 Uiso 1 1 calc R U . . .
N5 N 0.4059(4) 0.71741(17) 0.14869(19) 0.0804(10) Uani 1 1 d . . . . .
N6 N 0.4225(4) 0.75243(18) 0.1883(2) 0.0783(10) Uani 1 1 d . . . . .
N7 N 0.4428(7) 0.7916(3) 0.2268(3) 0.161(3) Uani 1 1 d . . . . .
N8 N 0.1808(4) 0.83816(17) 0.33538(18) 0.0857(12) Uani 1 1 d . . . . .
O1 O 0.1751(2) 0.64981(13) 0.32224(11) 0.0628(7) Uani 1 1 d . . . . .
O2 O 0.3980(2) 0.66103(13) 0.38731(12) 0.0646(7) Uani 1 1 d . . . . .
O3 O 0.2455(2) 0.56626(12) 0.43743(13) 0.0647(7) Uani 1 1 d . . . . .
O4 O 0.3066(2) 0.53595(12) 0.34387(13) 0.0648(7) Uani 1 1 d . . . . .
O5 O 0.4836(2) 0.61684(12) 0.26443(11) 0.0563(6) Uani 1 1 d . . . . .
O6 O 0.2222(3) 0.76532(12) 0.41214(14) 0.0722(7) Uani 1 1 d . . . . .
O7 O 0.2655(2) 0.60381(13) 0.19939(12) 0.0625(7) Uani 1 1 d . . . . .
C1 C 0.0810(3) 0.68189(16) 0.29243(17) 0.0530(8) Uani 1 1 d . . . . .
C2 C 0.0799(4) 0.71178(19) 0.23207(18) 0.0663(10) Uani 1 1 d . . . . .
H2 H 0.146569 0.708531 0.210946 0.080 Uiso 1 1 calc R U . . .
C3 C -0.0182(4) 0.7460(2) 0.2033(2) 0.0755(12) Uani 1 1 d . . . . .
H3 H -0.018523 0.765494 0.162793 0.091 Uiso 1 1 calc R U . . .
C4 C -0.1161(4) 0.7511(2) 0.2353(2) 0.0767(12) Uani 1 1 d . . . . .
C5 C -0.1193(4) 0.72112(19) 0.2933(2) 0.0688(11) Uani 1 1 d . . . . .
H5 H -0.187663 0.723986 0.313071 0.083 Uiso 1 1 calc R U . . .
C6 C -0.0211(3) 0.68631(17) 0.32324(17) 0.0563(9) Uani 1 1 d . . . . .
C7 C -0.0241(3) 0.65224(19) 0.38657(19) 0.0644(10) Uani 1 1 d . . . . .
H7A H -0.104311 0.656024 0.397747 0.077 Uiso 1 1 calc R U . . .
H7B H -0.010118 0.610355 0.378926 0.077 Uiso 1 1 calc R U . . .
C8 C 0.0519(4) 0.6459(2) 0.50825(19) 0.0670(10) Uani 1 1 d . . . . .
H8A H 0.058680 0.602954 0.504948 0.080 Uiso 1 1 calc R U . . .
H8B H -0.029255 0.654981 0.515821 0.080 Uiso 1 1 calc R U . . .
C9 C 0.1448(4) 0.66798(19) 0.56713(18) 0.0678(11) Uani 1 1 d . . . . .
H9A H 0.146382 0.711153 0.565272 0.081 Uiso 1 1 calc R U . . .
H9B H 0.117422 0.657001 0.608103 0.081 Uiso 1 1 calc R U . . .
C10 C 0.2733(4) 0.64552(18) 0.57190(17) 0.0651(10) Uani 1 1 d . . . . .
H10A H 0.318630 0.652587 0.616957 0.078 Uiso 1 1 calc R U . . .
H10B H 0.271223 0.602854 0.564127 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4643(4) 0.65313(19) 0.52898(19) 0.0652(10) Uani 1 1 d . . . . .
H11A H 0.462808 0.611532 0.515844 0.078 Uiso 1 1 calc R U . . .
H11B H 0.504848 0.655711 0.575643 0.078 Uiso 1 1 calc R U . . .
C12 C 0.5357(3) 0.68773(17) 0.48676(18) 0.0593(9) Uani 1 1 d . . . . .
C13 C 0.6426(4) 0.7170(2) 0.5157(2) 0.0717(11) Uani 1 1 d . . . . .
H13 H 0.669609 0.715166 0.561989 0.086 Uiso 1 1 calc R U . . .
C14 C 0.7086(4) 0.7484(2) 0.4773(3) 0.0764(12) Uani 1 1 d . . . . .
C15 C 0.6702(4) 0.7528(2) 0.4095(3) 0.0792(13) Uani 1 1 d . . . . .
H15 H 0.714174 0.775438 0.384037 0.095 Uiso 1 1 calc R U . . .
C16 C 0.5656(4) 0.7235(2) 0.3788(2) 0.0728(11) Uani 1 1 d . . . . .
H16 H 0.540470 0.726086 0.332500 0.087 Uiso 1 1 calc R U . . .
C17 C 0.4971(3) 0.68993(17) 0.41648(18) 0.0580(9) Uani 1 1 d . . . . .
C18 C 0.5863(3) 0.58839(16) 0.29116(16) 0.0512(8) Uani 1 1 d . . . . .
C19 C 0.5989(4) 0.55727(19) 0.35184(19) 0.0648(10) Uani 1 1 d . . . . .
H19 H 0.534960 0.557720 0.375206 0.078 Uiso 1 1 calc R U . . .
C20 C 0.7026(4) 0.52609(19) 0.3780(2) 0.0675(10) Uani 1 1 d . . . . .
H20 H 0.709267 0.505963 0.418635 0.081 Uiso 1 1 calc R U . . .
C21 C 0.7962(4) 0.52517(18) 0.3432(2) 0.0673(10) Uani 1 1 d . . . . .
C22 C 0.7901(3) 0.55727(18) 0.2850(2) 0.0643(10) Uani 1 1 d . . . . .
H22 H 0.856365 0.557736 0.263393 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6855(3) 0.58910(16) 0.25824(17) 0.0523(8) Uani 1 1 d . . . . .
C24 C 0.6819(3) 0.62509(18) 0.19568(19) 0.0620(10) Uani 1 1 d . . . . .
H24A H 0.668795 0.666662 0.205307 0.074 Uiso 1 1 calc R U . . .
H24B H 0.759882 0.621967 0.181609 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6009(4) 0.6315(2) 0.0755(2) 0.0715(11) Uani 1 1 d . . . . .
H25A H 0.682761 0.623146 0.068685 0.086 Uiso 1 1 calc R U . . .
H25B H 0.591983 0.674433 0.077675 0.086 Uiso 1 1 calc R U . . .
C26 C 0.5108(4) 0.6079(2) 0.0168(2) 0.0776(12) Uani 1 1 d . . . . .
H26A H 0.511213 0.564711 0.019279 0.093 Uiso 1 1 calc R U . . .
H26B H 0.538108 0.618895 -0.024175 0.093 Uiso 1 1 calc R U . . .
C27 C 0.3804(4) 0.6293(2) 0.01168(19) 0.0728(11) Uani 1 1 d . . . . .
H27A H 0.379945 0.672504 0.013857 0.087 Uiso 1 1 calc R U . . .
H27B H 0.333116 0.617605 -0.031573 0.087 Uiso 1 1 calc R U . . .
C28 C 0.1952(4) 0.62604(19) 0.0584(2) 0.0693(11) Uani 1 1 d . . . . .
H28A H 0.156652 0.624874 0.011309 0.083 Uiso 1 1 calc R U . . .
H28B H 0.195396 0.667114 0.073284 0.083 Uiso 1 1 calc R U . . .
C29 C 0.1219(3) 0.58901(18) 0.09816(19) 0.0616(9) Uani 1 1 d . . . . .
C30 C 0.0115(4) 0.5643(2) 0.0662(2) 0.0750(12) Uani 1 1 d . . . . .
H30 H -0.015810 0.570418 0.020465 0.090 Uiso 1 1 calc R U . . .
C31 C -0.0568(4) 0.5309(2) 0.1019(3) 0.0782(13) Uani 1 1 d . . . . .
C32 C -0.0176(4) 0.5206(2) 0.1681(3) 0.0818(13) Uani 1 1 d . . . . .
H32 H -0.063868 0.497054 0.191512 0.098 Uiso 1 1 calc R U . . .
C33 C 0.0910(4) 0.5449(2) 0.2014(2) 0.0734(11) Uani 1 1 d . . . . .
H33 H 0.116742 0.537743 0.247035 0.088 Uiso 1 1 calc R U . . .
C34 C 0.1617(3) 0.57966(18) 0.16762(18) 0.0585(9) Uani 1 1 d . . . . .
C35 C 0.2717(3) 0.52713(18) 0.3988(2) 0.0607(9) Uani 1 1 d . . . . .
C36 C 0.2614(5) 0.4627(2) 0.4191(3) 0.0885(14) Uani 1 1 d . . . . .
H36A H 0.228462 0.439449 0.380141 0.133 Uiso 1 1 calc R U . . .
H36B H 0.208596 0.459998 0.451174 0.133 Uiso 1 1 calc R U . . .
H36C H 0.340661 0.447856 0.438834 0.133 Uiso 1 1 calc R U . . .
C37 C 0.2463(5) 0.79389(19) 0.3649(2) 0.0774(12) Uani 1 1 d . . . . .
H37 H 0.315984 0.783419 0.348899 0.093 Uiso 1 1 calc R U . . .
C38 C 0.0668(5) 0.8540(3) 0.3549(3) 0.1024(17) Uani 1 1 d . . . . .
H38A H 0.002986 0.854670 0.315812 0.154 Uiso 1 1 calc R U . . .
H38B H 0.074206 0.892748 0.375391 0.154 Uiso 1 1 calc R U . . .
H38C H 0.047749 0.825226 0.386304 0.154 Uiso 1 1 calc R U . . .
C39 C 0.2148(9) 0.8706(3) 0.2801(3) 0.156(3) Uani 1 1 d . . . . .
H39A H 0.146385 0.872643 0.243538 0.234 Uiso 1 1 calc R U . . .
H39B H 0.281038 0.850477 0.265541 0.234 Uiso 1 1 calc R U . . .
H39C H 0.239732 0.910191 0.294523 0.234 Uiso 1 1 calc R U . . .
S1 S 0.4259(3) 0.43174(10) 0.15583(12) 0.0931(12) Uani 0.641(7) 1 d D . P A 1
C40 C 0.2699(8) 0.4182(4) 0.1347(7) 0.124(4) Uani 0.641(7) 1 d D U P A 1
H40A H 0.241630 0.402474 0.173004 0.186 Uiso 0.641(7) 1 calc R U P A 1
H40B H 0.254153 0.389876 0.098564 0.186 Uiso 0.641(7) 1 calc R U P A 1
H40C H 0.227979 0.454733 0.120799 0.186 Uiso 0.641(7) 1 calc R U P A 1
C41 C 0.407(3) 0.4319(13) 0.2375(10) 0.30(2) Uani 0.641(7) 1 d D U P A 1
H41A H 0.405105 0.472296 0.252887 0.452 Uiso 0.641(7) 1 calc R U P A 1
H41B H 0.474303 0.411334 0.264802 0.452 Uiso 0.641(7) 1 calc R U P A 1
H41C H 0.332511 0.412279 0.240741 0.452 Uiso 0.641(7) 1 calc R U P A 1
O8 O 0.4485(10) 0.4950(4) 0.1208(4) 0.092(2) Uani 0.641(7) 1 d . . P A 1
O91 O 0.433(2) 0.4792(9) 0.1347(11) 0.162(11) Uani 0.359(7) 1 d D . P A 2
H91 H 0.505393 0.478302 0.151827 0.195 Uiso 0.359(7) 1 calc R U P A 2
C92 C 0.364(2) 0.4494(12) 0.1776(8) 0.208(19) Uani 0.359(7) 1 d D U P A 2
H92A H 0.338185 0.410191 0.160564 0.250 Uiso 0.359(7) 1 calc R U P A 2
H92B H 0.293288 0.472478 0.183174 0.250 Uiso 0.359(7) 1 calc R U P A 2
C93 C 0.456(2) 0.4455(12) 0.2425(7) 0.097(6) Uani 0.359(7) 1 d D . P A 2
H93A H 0.536392 0.441660 0.232620 0.117 Uiso 0.359(7) 1 calc R U P A 2
H93B H 0.438413 0.411469 0.267603 0.117 Uiso 0.359(7) 1 calc R U P A 2
H93C H 0.451969 0.481005 0.268411 0.117 Uiso 0.359(7) 1 calc R U P A 2


_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 O2 2.012(2) . ?
Zn1 O1 2.069(2) . ?
Zn1 N1 2.088(3) . ?
Zn1 N2 2.106(3) . ?
Zn1 O3 2.113(3) . ?
Zn1 O6 2.390(3) . ?
Zn1 Zn2 3.0188(6) . ?
Zn2 O4 2.002(3) . ?
Zn2 O1 2.009(2) . ?
Zn2 O5 2.012(2) . ?
Zn2 O7 2.049(2) . ?
Zn2 O2 2.070(2) . ?
Zn2 Zn3 3.1518(6) . ?
Zn3 N5 2.036(4) . ?
Zn3 O7 2.036(2) . ?
Zn3 O5 2.079(2) . ?
Zn3 N4 2.083(3) . ?
Zn3 N3 2.104(3) . ?
Cl1 C4 1.749(4) . ?
Cl2 C14 1.756(4) . ?
Cl3 C31 1.749(4) . ?
Cl4 C21 1.751(4) . ?
N1 C8 1.482(4) . ?
N1 C7 1.487(5) . ?
N1 H1N1 0.9800 . ?
N2 C11 1.483(5) . ?
N2 C10 1.486(5) . ?
N2 H2N2 0.9800 . ?
N3 C28 1.471(5) . ?
N3 C27 1.478(5) . ?
N3 H3N3 0.9800 . ?
N4 C24 1.478(5) . ?
N4 C25 1.486(4) . ?
N4 H4N4 0.9800 . ?
N5 N6 1.114(5) . ?
N6 N7 1.168(6) . ?
N8 C37 1.310(6) . ?
N8 C39 1.447(7) . ?
N8 C38 1.448(7) . ?
O1 C1 1.322(4) . ?
O2 C17 1.323(4) . ?
O3 C35 1.248(4) . ?
O4 C35 1.264(5) . ?
O5 C18 1.336(4) . ?
O6 C37 1.224(5) . ?
O7 C34 1.331(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.405(5) . ?
C2 C3 1.375(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(6) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.500(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.509(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.508(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.494(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.393(6) . ?
C12 C17 1.409(5) . ?
C13 C14 1.366(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(7) . ?
C15 C16 1.382(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(6) . ?
C16 H16 0.9300 . ?
C18 C19 1.398(5) . ?
C18 C23 1.399(5) . ?
C19 C20 1.372(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(6) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.498(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.503(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.520(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.505(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.396(5) . ?
C29 C34 1.410(5) . ?
C30 C31 1.370(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.351(7) . ?
C32 C33 1.384(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(6) . ?
C33 H33 0.9300 . ?
C35 C36 1.513(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
S1 O8 1.628(7) . ?
S1 C41 1.707(17) . ?
S1 C40 1.742(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O91 C92 1.431(10) . ?
O91 H91 0.8200 . ?
C92 C93 1.510(19) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?

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
O2 Zn1 O1 79.15(10) . . ?
O2 Zn1 N1 166.29(12) . . ?
O1 Zn1 N1 91.92(11) . . ?
O2 Zn1 N2 92.13(11) . . ?
O1 Zn1 N2 170.81(11) . . ?
N1 Zn1 N2 96.11(11) . . ?
O2 Zn1 O3 94.09(11) . . ?
O1 Zn1 O3 90.94(11) . . ?
N1 Zn1 O3 96.46(11) . . ?
N2 Zn1 O3 92.59(11) . . ?
O2 Zn1 O6 91.23(11) . . ?
O1 Zn1 O6 89.75(10) . . ?
N1 Zn1 O6 78.24(11) . . ?
N2 Zn1 O6 87.51(11) . . ?
O3 Zn1 O6 174.67(11) . . ?
O2 Zn1 Zn2 43.06(7) . . ?
O1 Zn1 Zn2 41.50(7) . . ?
N1 Zn1 Zn2 131.77(8) . . ?
N2 Zn1 Zn2 131.51(8) . . ?
O3 Zn1 Zn2 76.97(7) . . ?
O6 Zn1 Zn2 106.89(7) . . ?
O4 Zn2 O1 94.24(11) . . ?
O4 Zn2 O5 111.56(10) . . ?
O1 Zn2 O5 154.10(11) . . ?
O4 Zn2 O7 106.95(11) . . ?
O1 Zn2 O7 97.06(10) . . ?
O5 Zn2 O7 78.11(9) . . ?
O4 Zn2 O2 97.37(11) . . ?
O1 Zn2 O2 79.21(10) . . ?
O5 Zn2 O2 94.69(10) . . ?
O7 Zn2 O2 155.63(11) . . ?
O4 Zn2 Zn1 81.29(7) . . ?
O1 Zn2 Zn1 43.03(7) . . ?
O5 Zn2 Zn1 136.27(7) . . ?
O7 Zn2 Zn1 140.09(7) . . ?
O2 Zn2 Zn1 41.59(7) . . ?
O4 Zn2 Zn3 123.80(7) . . ?
O1 Zn2 Zn3 125.40(7) . . ?
O5 Zn2 Zn3 40.38(7) . . ?
O7 Zn2 Zn3 39.36(7) . . ?
O2 Zn2 Zn3 125.24(7) . . ?
Zn1 Zn2 Zn3 154.91(2) . . ?
N5 Zn3 O7 106.42(15) . . ?
N5 Zn3 O5 104.48(13) . . ?
O7 Zn3 O5 76.91(9) . . ?
N5 Zn3 N4 103.85(15) . . ?
O7 Zn3 N4 149.26(12) . . ?
O5 Zn3 N4 90.60(10) . . ?
N5 Zn3 N3 96.03(14) . . ?
O7 Zn3 N3 88.95(11) . . ?
O5 Zn3 N3 157.64(12) . . ?
N4 Zn3 N3 93.08(12) . . ?
N5 Zn3 Zn2 101.31(12) . . ?
O7 Zn3 Zn2 39.66(6) . . ?
O5 Zn3 Zn2 38.84(6) . . ?
N4 Zn3 Zn2 127.95(8) . . ?
N3 Zn3 Zn2 128.50(9) . . ?
C8 N1 C7 111.6(3) . . ?
C8 N1 Zn1 112.9(2) . . ?
C7 N1 Zn1 109.6(2) . . ?
C8 N1 H1N1 107.5 . . ?
C7 N1 H1N1 107.5 . . ?
Zn1 N1 H1N1 107.5 . . ?
C11 N2 C10 111.9(3) . . ?
C11 N2 Zn1 109.1(2) . . ?
C10 N2 Zn1 110.3(2) . . ?
C11 N2 H2N2 108.5 . . ?
C10 N2 H2N2 108.5 . . ?
Zn1 N2 H2N2 108.5 . . ?
C28 N3 C27 111.4(3) . . ?
C28 N3 Zn3 108.4(2) . . ?
C27 N3 Zn3 112.9(2) . . ?
C28 N3 H3N3 108.0 . . ?
C27 N3 H3N3 108.0 . . ?
Zn3 N3 H3N3 108.0 . . ?
C24 N4 C25 110.6(3) . . ?
C24 N4 Zn3 109.3(2) . . ?
C25 N4 Zn3 111.2(2) . . ?
C24 N4 H4N4 108.6 . . ?
C25 N4 H4N4 108.6 . . ?
Zn3 N4 H4N4 108.6 . . ?
N6 N5 Zn3 127.1(3) . . ?
N5 N6 N7 175.4(6) . . ?
C37 N8 C39 122.0(5) . . ?
C37 N8 C38 120.4(4) . . ?
C39 N8 C38 117.5(5) . . ?
C1 O1 Zn2 138.7(2) . . ?
C1 O1 Zn1 120.4(2) . . ?
Zn2 O1 Zn1 95.47(10) . . ?
C17 O2 Zn1 123.4(2) . . ?
C17 O2 Zn2 141.0(2) . . ?
Zn1 O2 Zn2 95.36(11) . . ?
C35 O3 Zn1 128.0(3) . . ?
C35 O4 Zn2 127.4(2) . . ?
C18 O5 Zn2 125.2(2) . . ?
C18 O5 Zn3 125.6(2) . . ?
Zn2 O5 Zn3 100.78(10) . . ?
C37 O6 Zn1 124.5(3) . . ?
C34 O7 Zn3 129.2(2) . . ?
C34 O7 Zn2 129.1(2) . . ?
Zn3 O7 Zn2 100.98(10) . . ?
O1 C1 C2 122.4(3) . . ?
O1 C1 C6 118.6(3) . . ?
C2 C1 C6 119.0(3) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 Cl1 118.4(4) . . ?
C3 C4 Cl1 120.4(4) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C7 121.1(3) . . ?
C1 C6 C7 119.7(3) . . ?
N1 C7 C6 112.6(3) . . ?
N1 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C9 111.9(3) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 116.4(3) . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
N2 C10 C9 112.6(3) . . ?
N2 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C12 112.8(3) . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 118.9(4) . . ?
C13 C12 C11 120.9(4) . . ?
C17 C12 C11 120.2(3) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 Cl2 119.3(4) . . ?
C13 C14 Cl2 120.0(4) . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
O2 C17 C16 121.3(4) . . ?
O2 C17 C12 120.3(3) . . ?
C16 C17 C12 118.5(4) . . ?
O5 C18 C19 122.1(3) . . ?
O5 C18 C23 120.0(3) . . ?
C19 C18 C23 118.0(3) . . ?
C20 C19 C18 122.1(4) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 Cl4 120.1(3) . . ?
C22 C21 Cl4 118.8(3) . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 119.5(3) . . ?
C22 C23 C24 119.6(3) . . ?
C18 C23 C24 120.9(3) . . ?
N4 C24 C23 112.0(3) . . ?
N4 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
N4 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N4 C25 C26 112.5(3) . . ?
N4 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
N4 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 115.6(4) . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
C27 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
N3 C27 C26 112.8(3) . . ?
N3 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
N3 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
N3 C28 C29 112.6(3) . . ?
N3 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
N3 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C34 119.2(4) . . ?
C30 C29 C28 119.7(4) . . ?
C34 C29 C28 121.1(3) . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 Cl3 119.8(4) . . ?
C30 C31 Cl3 119.5(4) . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
O7 C34 C33 121.3(4) . . ?
O7 C34 C29 120.2(4) . . ?
C33 C34 C29 118.5(4) . . ?
O3 C35 O4 126.3(4) . . ?
O3 C35 C36 117.6(4) . . ?
O4 C35 C36 116.2(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 N8 124.6(5) . . ?
O6 C37 H37 117.7 . . ?
N8 C37 H37 117.7 . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 S1 C41 118.6(10) . . ?
O8 S1 C40 106.0(5) . . ?
C41 S1 C40 86.5(12) . . ?
S1 C40 H40A 109.5 . . ?
S1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S1 C41 H41A 109.5 . . ?
S1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C92 O91 H91 109.5 . . ?
O91 C92 C93 101.6(15) . . ?
O91 C92 H92A 111.4 . . ?
C93 C92 H92A 111.5 . . ?
O91 C92 H92B 111.5 . . ?
C93 C92 H92B 111.5 . . ?
H92A C92 H92B 109.3 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 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
Zn2 O1 C1 C2 -14.1(6) . . . . ?
Zn1 O1 C1 C2 132.6(3) . . . . ?
Zn2 O1 C1 C6 166.4(3) . . . . ?
Zn1 O1 C1 C6 -46.8(4) . . . . ?
O1 C1 C2 C3 -178.3(4) . . . . ?
C6 C1 C2 C3 1.1(6) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 -2.5(7) . . . . ?
C2 C3 C4 Cl1 177.6(3) . . . . ?
C3 C4 C5 C6 2.5(7) . . . . ?
Cl1 C4 C5 C6 -177.6(3) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C4 C5 C6 C7 -179.0(4) . . . . ?
O1 C1 C6 C5 178.4(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
O1 C1 C6 C7 -3.3(5) . . . . ?
C2 C1 C6 C7 177.2(3) . . . . ?
C8 N1 C7 C6 171.1(3) . . . . ?
Zn1 N1 C7 C6 -63.0(4) . . . . ?
C5 C6 C7 N1 -115.5(4) . . . . ?
C1 C6 C7 N1 66.2(5) . . . . ?
C7 N1 C8 C9 -179.2(3) . . . . ?
Zn1 N1 C8 C9 56.8(4) . . . . ?
N1 C8 C9 C10 -72.6(5) . . . . ?
C11 N2 C10 C9 178.8(3) . . . . ?
Zn1 N2 C10 C9 -59.5(4) . . . . ?
C8 C9 C10 N2 75.4(4) . . . . ?
C10 N2 C11 C12 -172.1(3) . . . . ?
Zn1 N2 C11 C12 65.5(3) . . . . ?
N2 C11 C12 C13 121.5(4) . . . . ?
N2 C11 C12 C17 -60.1(5) . . . . ?
C17 C12 C13 C14 1.2(6) . . . . ?
C11 C12 C13 C14 179.6(4) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C12 C13 C14 Cl2 -179.1(3) . . . . ?
C13 C14 C15 C16 -2.3(7) . . . . ?
Cl2 C14 C15 C16 178.0(3) . . . . ?
C14 C15 C16 C17 1.0(7) . . . . ?
Zn1 O2 C17 C16 -137.2(3) . . . . ?
Zn2 O2 C17 C16 35.5(6) . . . . ?
Zn1 O2 C17 C12 42.5(5) . . . . ?
Zn2 O2 C17 C12 -144.8(3) . . . . ?
C15 C16 C17 O2 -179.0(4) . . . . ?
C15 C16 C17 C12 1.4(6) . . . . ?
C13 C12 C17 O2 177.9(3) . . . . ?
C11 C12 C17 O2 -0.5(5) . . . . ?
C13 C12 C17 C16 -2.5(6) . . . . ?
C11 C12 C17 C16 179.2(4) . . . . ?
Zn2 O5 C18 C19 -5.7(5) . . . . ?
Zn3 O5 C18 C19 -147.5(3) . . . . ?
Zn2 O5 C18 C23 174.3(2) . . . . ?
Zn3 O5 C18 C23 32.4(4) . . . . ?
O5 C18 C19 C20 177.4(4) . . . . ?
C23 C18 C19 C20 -2.5(6) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C20 C21 C22 3.5(7) . . . . ?
C19 C20 C21 Cl4 -179.0(3) . . . . ?
C20 C21 C22 C23 -3.4(6) . . . . ?
Cl4 C21 C22 C23 179.1(3) . . . . ?
C21 C22 C23 C18 0.2(6) . . . . ?
C21 C22 C23 C24 178.5(4) . . . . ?
O5 C18 C23 C22 -177.3(3) . . . . ?
C19 C18 C23 C22 2.6(5) . . . . ?
O5 C18 C23 C24 4.5(5) . . . . ?
C19 C18 C23 C24 -175.6(3) . . . . ?
C25 N4 C24 C23 -167.0(3) . . . . ?
Zn3 N4 C24 C23 70.3(3) . . . . ?
C22 C23 C24 N4 119.6(4) . . . . ?
C18 C23 C24 N4 -62.2(5) . . . . ?
C24 N4 C25 C26 174.6(3) . . . . ?
Zn3 N4 C25 C26 -63.8(4) . . . . ?
N4 C25 C26 C27 72.1(5) . . . . ?
C28 N3 C27 C26 -179.1(3) . . . . ?
Zn3 N3 C27 C26 58.7(4) . . . . ?
C25 C26 C27 N3 -69.0(5) . . . . ?
C27 N3 C28 C29 162.8(3) . . . . ?
Zn3 N3 C28 C29 -72.5(3) . . . . ?
N3 C28 C29 C30 -126.6(4) . . . . ?
N3 C28 C29 C34 54.5(5) . . . . ?
C34 C29 C30 C31 -0.5(6) . . . . ?
C28 C29 C30 C31 -179.4(4) . . . . ?
C29 C30 C31 C32 -1.2(7) . . . . ?
C29 C30 C31 Cl3 178.0(3) . . . . ?
C30 C31 C32 C33 1.6(7) . . . . ?
Cl3 C31 C32 C33 -177.5(3) . . . . ?
C31 C32 C33 C34 -0.5(7) . . . . ?
Zn3 O7 C34 C33 153.4(3) . . . . ?
Zn2 O7 C34 C33 -15.4(5) . . . . ?
Zn3 O7 C34 C29 -26.3(5) . . . . ?
Zn2 O7 C34 C29 164.9(3) . . . . ?
C32 C33 C34 O7 179.1(4) . . . . ?
C32 C33 C34 C29 -1.1(6) . . . . ?
C30 C29 C34 O7 -178.7(3) . . . . ?
C28 C29 C34 O7 0.2(6) . . . . ?
C30 C29 C34 C33 1.6(6) . . . . ?
C28 C29 C34 C33 -179.5(4) . . . . ?
Zn1 O3 C35 O4 2.6(6) . . . . ?
Zn1 O3 C35 C36 -177.5(3) . . . . ?
Zn2 O4 C35 O3 -1.2(6) . . . . ?
Zn2 O4 C35 C36 178.9(3) . . . . ?
Zn1 O6 C37 N8 139.0(4) . . . . ?
C39 N8 C37 O6 179.4(5) . . . . ?
C38 N8 C37 O6 -4.2(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N3 Cl3 0.98 2.98 3.607(3) 123.0 3_565
N3 H3N3 O8 0.98 2.25 2.963(11) 128.4 .
N3 H3N3 O91 0.98 2.55 3.29(2) 132.8 .
N4 H4N4 O8 0.98 2.15 2.886(8) 131.1 .
N4 H4N4 O91 0.98 2.54 3.283(18) 133.0 .
C7 H7B Cl4 0.97 2.89 3.793(5) 154.7 1_455
C10 H10A N7 0.97 2.70 3.631(7) 161.5 4_576
C10 H10B O3 0.97 2.66 3.220(5) 117.2 .
C13 H13 Cl1 0.93 2.83 3.761(5) 176.6 4_676
C16 H16 N7 0.93 2.66 3.480(7) 148.1 .
C19 H19 O4 0.93 2.56 3.276(5) 134.4 .
C26 H26B S1 0.97 3.00 3.805(5) 141.6 3_665
C33 H33 O4 0.93 2.60 3.399(5) 143.8 .
C38 H38B Cl3 0.96 2.99 3.892(6) 157.9 2
C39 H39B N7 0.96 2.48 3.443(11) 175.7 .

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.073

