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

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

data_cu_jjm_L6_2_21_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1947980'
loop_
_audit_author_name
_audit_author_address
'Tim Storr'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C26 H20 Cl I N4 O S Zn'
_chemical_formula_sum            'C26 H20 Cl I N4 O S Zn'
_chemical_formula_weight         664.29
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 0.01920 0.00962 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'
Cl 0.36842 0.69938 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
I -0.19193 6.94384 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'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 -1.55644 0.70457 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 0.05239 0.03376 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 0.03256 0.01839 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 0.33536 0.55132 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.5116(2)
_cell_length_b                   13.1670(2)
_cell_length_c                   14.7344(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.8410(10)
_cell_angle_gamma                90
_cell_volume                     2685.15(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_exptl_crystal_size_max          0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      68.61
_diffrn_ambient_temperature      296(2)
_exptl_crystal_description       block
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_exptl_absorpt_coefficient_mu    12.150
_exptl_crystal_density_diffrn    1.6431
_exptl_crystal_F_000             1310.8417
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38338
_diffrn_reflns_theta_full        68.7425
_diffrn_reflns_theta_max         68.74
_diffrn_reflns_theta_min         3.19
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -18
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4670
_reflns_number_total             4942
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.8235
_refine_diff_density_min         -0.5744
_refine_diff_density_rms         0.0763
_refine_ls_d_res_high            0.8272
_refine_ls_d_res_low             13.8404
_refine_ls_goodness_of_fit_ref   1.0497
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.0497
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+1.5917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0691
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00a,H00b), C00J(H00c,H00e), C00N(H00g,H00h)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00Z(H00Z), C00Y(H00Y), C00X(H00X), C00W(H00W),
 C00L(H00L), C00U(H00U), C00V(H00V), C00P(H00P), C00O(H00O), C00S(H00S),
 C00R(H00R), C00M(H00M)
;
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
I001 I 0.775562(11) 0.800964(12) 1.000307(12) 0.03698(7) Uani 1.000000 .
Zn02 Zn 0.43960(2) 0.69491(2) 0.79228(2) 0.02779(9) Uani 1.000000 .
Cl03 Cl 0.41574(5) 0.81304(5) 0.89350(5) 0.04387(16) Uani 1.000000 .
S004 S 0.97921(5) 0.51258(7) 0.86500(5) 0.0543(2) Uani 1.000000 .
O005 O 0.57493(12) 0.72609(14) 0.83110(13) 0.0349(4) Uani 1.000000 .
N006 N 0.44604(13) 0.57641(14) 0.68354(14) 0.0277(4) Uani 1.000000 .
N007 N 0.33031(15) 0.74402(16) 0.65296(16) 0.0339(4) Uani 1.000000 .
N008 N 0.40896(15) 0.56014(16) 0.84655(16) 0.0334(4) Uani 1.000000 .
N009 N 0.85774(16) 0.51883(18) 0.67378(16) 0.0387(5) Uani 1.000000 .
C00A C 0.79067(17) 0.58764(19) 0.78258(19) 0.0324(5) Uani 1.000000 .
C00B C 0.64094(17) 0.67968(18) 0.81513(18) 0.0277(5) Uani 1.000000 .
C00C C 0.51719(17) 0.60385(19) 0.64650(17) 0.0298(5) Uani 1.000000 .
C00D C 0.81273(17) 0.64935(19) 0.86737(18) 0.0329(5) Uani 1.000000 .
C00E C 0.42747(17) 0.47258(19) 0.81249(18) 0.0321(5) Uani 1.000000 .
C00F C 0.69390(17) 0.57287(18) 0.71447(18) 0.0296(5) Uani 1.000000 .
C00G C 0.73992(18) 0.69433(17) 0.88174(18) 0.0301(5) Uani 1.000000 .
C00H C 0.61945(16) 0.61632(17) 0.72882(17) 0.0276(5) Uani 1.000000 .
C00I C 0.30513(17) 0.6807(2) 0.57383(19) 0.0327(5) Uani 1.000000 .
C00J C 0.46883(19) 0.47859(19) 0.7374(2) 0.0350(5) Uani 1.000000 .
C00K C 0.86679(17) 0.54210(19) 0.76308(19) 0.0333(5) Uani 1.000000 .
C00L C 0.2874(2) 0.8353(2) 0.6381(2) 0.0439(6) Uani 1.000000 .
C00M C 0.4168(2) 0.3798(2) 0.8499(2) 0.0421(6) Uani 1.000000 .
C00N C 0.34873(17) 0.57612(19) 0.59717(19) 0.0348(5) Uani 1.000000 .
C00O C 0.3773(2) 0.5564(2) 0.9179(2) 0.0406(6) Uani 1.000000 .
C00P C 0.2379(2) 0.7092(2) 0.4766(2) 0.0448(7) Uani 1.000000 .
C00Q C 0.94313(19) 0.4773(2) 0.6807(2) 0.0399(6) Uani 1.000000 .
C00R C 0.3866(2) 0.3766(2) 0.9252(2) 0.0486(7) Uani 1.000000 .
C00S C 0.3659(2) 0.4668(2) 0.9586(2) 0.0467(7) Uani 1.000000 .
C00T C 1.0179(2) 0.4672(2) 0.7785(2) 0.0460(6) Uani 1.000000 .
C00U C 0.2181(2) 0.8660(3) 0.5444(3) 0.0544(8) Uani 1.000000 .
C00V C 0.1935(2) 0.8022(3) 0.4623(3) 0.0562(8) Uani 1.000000 .
C00W C 0.9576(2) 0.4453(3) 0.5986(3) 0.0569(8) Uani 1.000000 .
C00X C 1.0456(3) 0.4045(3) 0.6171(3) 0.0675(10) Uani 1.000000 .
C00Y C 1.1194(3) 0.3957(3) 0.7149(3) 0.0753(11) Uani 1.000000 .
C00Z C 1.1066(2) 0.4262(3) 0.7970(3) 0.0688(10) Uani 1.000000 .
H00D H 0.87684(17) 0.65999(19) 0.91418(18) 0.0395(6) Uiso 1.000000 R
H00F H 0.67862(17) 0.53252(18) 0.65743(18) 0.0355(6) Uiso 1.000000 R
H00Z H 1.1558(2) 0.4196(3) 0.8630(3) 0.0825(12) Uiso 1.000000 R
H00Y H 1.1786(3) 0.3688(3) 0.7252(3) 0.0904(14) Uiso 1.000000 R
H00X H 1.0557(3) 0.3823(3) 0.5627(3) 0.0810(12) Uiso 1.000000 R
H00W H 0.9086(2) 0.4514(3) 0.5324(3) 0.0683(10) Uiso 1.000000 R
H00L H 0.3053(2) 0.8791(2) 0.6932(2) 0.0527(7) Uiso 1.000000 R
H00U H 0.1883(2) 0.9289(3) 0.5365(3) 0.0653(9) Uiso 1.000000 R
H00V H 0.1474(2) 0.8219(3) 0.3980(3) 0.0675(10) Uiso 1.000000 R
H00P H 0.2230(2) 0.6657(2) 0.4217(2) 0.0537(8) Uiso 1.000000 R
H00O H 0.3625(2) 0.6169(2) 0.9403(2) 0.0487(7) Uiso 1.000000 R
H00S H 0.3445(2) 0.4669(2) 1.0082(2) 0.0561(8) Uiso 1.000000 R
H00R H 0.3805(2) 0.3150(2) 0.9525(2) 0.0584(8) Uiso 1.000000 R
H00M H 0.4298(2) 0.3199(2) 0.8248(2) 0.0505(7) Uiso 1.000000 R
H00a H 0.51650(17) 0.55168(19) 0.59970(17) 0.0358(6) Uiso 1.000000 R
H00b H 0.49694(17) 0.66694(19) 0.60871(17) 0.0358(6) Uiso 1.000000 R
H00c H 0.44259(19) 0.42384(19) 0.6884(2) 0.0419(6) Uiso 1.000000 R
H00e H 0.53838(19) 0.47010(19) 0.7732(2) 0.0419(6) Uiso 1.000000 R
H00g H 0.35224(17) 0.54936(19) 0.53759(19) 0.0418(6) Uiso 1.000000 R
H00h H 0.30725(17) 0.53165(19) 0.61262(19) 0.0418(6) Uiso 1.000000 R


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
I001 C00G 2.111(2) . ?
Zn02 Cl03 2.2977(7) . ?
Zn02 O005 1.9540(17) . ?
Zn02 N006 2.2707(19) . ?
Zn02 N007 2.089(2) . ?
Zn02 N008 2.087(2) . ?
S004 C00K 1.756(3) . ?
S004 C00T 1.741(3) . ?
O005 C00B 1.302(3) . ?
N006 C00C 1.480(3) . ?
N006 C00J 1.470(3) . ?
N006 C00N 1.471(3) . ?
N007 C00I 1.340(3) . ?
N007 C00L 1.343(4) . ?
N008 C00E 1.339(3) . ?
N008 C00O 1.347(3) . ?
N009 C00K 1.295(3) . ?
N009 C00Q 1.393(3) . ?
C00A C00D 1.397(3) . ?
C00A C00F 1.392(3) . ?
C00A C00K 1.464(3) . ?
C00B C00G 1.413(3) . ?
C00B C00H 1.429(3) . ?
C00C C00H 1.509(3) . ?
C00C H00a 0.9700 . ?
C00C H00b 0.9700 . ?
C00D C00G 1.374(3) . ?
C00D H00D 0.9300 . ?
C00E C00J 1.511(3) . ?
C00E C00M 1.381(4) . ?
C00F C00H 1.388(3) . ?
C00F H00F 0.9300 . ?
C00I C00N 1.504(4) . ?
C00I C00P 1.390(4) . ?
C00J H00c 0.9700 . ?
C00J H00e 0.9700 . ?
C00L C00U 1.374(4) . ?
C00L H00L 0.9300 . ?
C00M C00R 1.386(4) . ?
C00M H00M 0.9300 . ?
C00N H00g 0.9700 . ?
C00N H00h 0.9700 . ?
C00O C00S 1.370(4) . ?
C00O H00O 0.9300 . ?
C00P C00V 1.374(4) . ?
C00P H00P 0.9300 . ?
C00Q C00T 1.389(4) . ?
C00Q C00W 1.392(4) . ?
C00R C00S 1.378(5) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T C00Z 1.385(4) . ?
C00U C00V 1.377(5) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W C00X 1.374(5) . ?
C00W H00W 0.9300 . ?
C00X C00Y 1.383(6) . ?
C00X H00X 0.9300 . ?
C00Y C00Z 1.372(5) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 Zn02 Cl03 97.72(5) . . ?
N006 Zn02 Cl03 173.98(5) . . ?
N006 Zn02 O005 88.12(7) . . ?
N007 Zn02 Cl03 97.54(6) . . ?
N007 Zn02 O005 120.70(8) . . ?
N007 Zn02 N006 78.11(8) . . ?
N008 Zn02 Cl03 101.28(6) . . ?
N008 Zn02 O005 117.83(8) . . ?
N008 Zn02 N006 77.08(7) . . ?
N008 Zn02 N007 114.55(8) . . ?
C00T S004 C00K 89.29(13) . . ?
C00B O005 Zn02 132.62(15) . . ?
C00C N006 Zn02 111.73(14) . . ?
C00J N006 Zn02 107.31(14) . . ?
C00J N006 C00C 112.06(18) . . ?
C00N N006 Zn02 104.91(14) . . ?
C00N N006 C00C 109.06(18) . . ?
C00N N006 C00J 111.56(19) . . ?
C00I N007 Zn02 116.81(17) . . ?
C00L N007 Zn02 124.03(18) . . ?
C00L N007 C00I 119.1(2) . . ?
C00E N008 Zn02 117.64(16) . . ?
C00O N008 Zn02 123.82(18) . . ?
C00O N008 C00E 118.4(2) . . ?
C00Q N009 C00K 110.8(2) . . ?
C00F C00A C00D 118.3(2) . . ?
C00K C00A C00D 121.3(2) . . ?
C00K C00A C00F 120.3(2) . . ?
C00G C00B O005 120.5(2) . . ?
C00H C00B O005 123.3(2) . . ?
C00H C00B C00G 116.2(2) . . ?
C00H C00C N006 114.74(18) . . ?
H00a C00C N006 108.58(12) . . ?
H00a C00C C00H 108.58(12) . . ?
H00b C00C N006 108.58(12) . . ?
H00b C00C C00H 108.58(13) . . ?
H00b C00C H00a 107.6 . . ?
C00G C00D C00A 120.1(2) . . ?
H00D C00D C00A 119.93(14) . . ?
H00D C00D C00G 119.93(14) . . ?
C00J C00E N008 117.6(2) . . ?
C00M C00E N008 121.8(2) . . ?
C00M C00E C00J 120.4(2) . . ?
C00H C00F C00A 122.2(2) . . ?
H00F C00F C00A 118.89(14) . . ?
H00F C00F C00H 118.89(13) . . ?
C00B C00G I001 117.51(17) . . ?
C00D C00G I001 119.20(18) . . ?
C00D C00G C00B 123.0(2) . . ?
C00C C00H C00B 121.1(2) . . ?
C00F C00H C00B 120.0(2) . . ?
C00F C00H C00C 118.5(2) . . ?
C00N C00I N007 116.5(2) . . ?
C00P C00I N007 121.2(2) . . ?
C00P C00I C00N 122.2(2) . . ?
C00E C00J N006 111.30(19) . . ?
H00c C00J N006 109.37(12) . . ?
H00c C00J C00E 109.37(13) . . ?
H00e C00J N006 109.37(12) . . ?
H00e C00J C00E 109.37(13) . . ?
H00e C00J H00c 108.0 . . ?
N009 C00K S004 115.27(18) . . ?
C00A C00K S004 120.03(18) . . ?
C00A C00K N009 124.7(2) . . ?
C00U C00L N007 122.2(3) . . ?
H00L C00L N007 118.90(15) . . ?
H00L C00L C00U 118.90(19) . . ?
C00R C00M C00E 119.4(3) . . ?
H00M C00M C00E 120.30(16) . . ?
H00M C00M C00R 120.30(17) . . ?
C00I C00N N006 112.04(19) . . ?
H00g C00N N006 109.20(12) . . ?
H00g C00N C00I 109.20(14) . . ?
H00h C00N N006 109.20(13) . . ?
H00h C00N C00I 109.20(13) . . ?
H00h C00N H00g 107.9 . . ?
C00S C00O N008 122.5(3) . . ?
H00O C00O N008 118.74(15) . . ?
H00O C00O C00S 118.74(17) . . ?
C00V C00P C00I 119.2(3) . . ?
H00P C00P C00I 120.38(17) . . ?
H00P C00P C00V 120.38(19) . . ?
C00T C00Q N009 115.8(2) . . ?
C00W C00Q N009 125.1(3) . . ?
C00W C00Q C00T 119.1(3) . . ?
C00S C00R C00M 118.5(3) . . ?
H00R C00R C00M 120.74(17) . . ?
H00R C00R C00S 120.74(16) . . ?
C00R C00S C00O 119.3(3) . . ?
H00S C00S C00O 120.36(17) . . ?
H00S C00S C00R 120.36(16) . . ?
C00Q C00T S004 108.9(2) . . ?
C00Z C00T S004 129.0(3) . . ?
C00Z C00T C00Q 122.1(3) . . ?
C00V C00U C00L 118.9(3) . . ?
H00U C00U C00L 120.53(19) . . ?
H00U C00U C00V 120.53(18) . . ?
C00U C00V C00P 119.3(3) . . ?
H00V C00V C00P 120.37(19) . . ?
H00V C00V C00U 120.37(18) . . ?
C00X C00W C00Q 118.7(3) . . ?
H00W C00W C00Q 120.64(18) . . ?
H00W C00W C00X 120.6(2) . . ?
C00Y C00X C00W 121.4(3) . . ?
H00X C00X C00W 119.3(2) . . ?
H00X C00X C00Y 119.30(19) . . ?
C00Z C00Y C00X 120.8(3) . . ?
H00Y C00Y C00X 119.58(19) . . ?
H00Y C00Y C00Z 119.6(2) . . ?
C00Y C00Z C00T 117.9(3) . . ?
H00Z C00Z C00T 121.1(2) . . ?
H00Z C00Z C00Y 121.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_jjm_znl7_take3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1947981'
loop_
_audit_author_name
_audit_author_address
'Tim Storr'
;Simon Fraser University
Canada
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H3.23 Cl0.15 N0.62 O0.15 S0.15 Zn0.15'
_chemical_formula_sum            'C4 H3.23 Cl0.15 N0.62 O0.15 S0.15 Zn0.15'
_chemical_formula_weight         82.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2978(7)
_cell_length_b                   14.2388(7)
_cell_length_c                   15.8108(9)
_cell_angle_alpha                101.656(2)
_cell_angle_beta                 99.123(3)
_cell_angle_gamma                99.532(2)
_cell_volume                     2833.8(3)
_cell_formula_units_Z            26
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.24
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.452
_shelx_estimated_absorpt_T_min   0.217
_exptl_absorpt_coefficient_mu    2.943
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5529
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.695
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.298
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41774
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.832
_diffrn_reflns_theta_min         2.912
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9683
_reflns_number_total             10330
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.428
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+13.8663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1470
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C13(H13A,H13B), C31(H31A,H31B), C32(H32A,H32B),
 C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C11(H11),
 C15(H15), C18(H18), C17(H17), C01M(H01M), C22(H22), C23(H23), C24(H24),
 C26(H26), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C37(H37),
  C40(H40), C42(H42), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.24425(4) 0.56459(4) 0.42411(4) 0.02671(14) Uani 1 1 d . . . . .
S1 S -0.22337(8) 0.30974(7) -0.00524(8) 0.0331(2) Uani 1 1 d . . . . .
O1 O 0.2020(2) 0.4618(2) 0.31408(19) 0.0300(6) Uani 1 1 d . . . . .
N1 N 0.3735(3) 0.6661(3) 0.4220(2) 0.0277(7) Uani 1 1 d . . . . .
C1 C 0.4714(3) 0.6503(4) 0.4332(3) 0.0354(10) Uani 1 1 d . . . . .
H1 H 0.4841 0.5915 0.4484 0.042 Uiso 1 1 calc R . . . .
Cl2 Cl 0.18130(9) 0.20582(11) 0.61112(8) 0.0464(3) Uani 1 1 d . . . . .
Zn2 Zn 0.23303(4) 0.21502(4) 0.75958(4) 0.02672(14) Uani 1 1 d . . . . .
S2 S 0.64985(8) 0.13820(7) 1.11978(7) 0.0298(2) Uani 1 1 d . . . . .
O2 O 0.3115(2) 0.1090(2) 0.75063(18) 0.0292(6) Uani 1 1 d . . . . .
N2 N 0.1362(3) 0.6020(2) 0.5009(2) 0.0254(7) Uani 1 1 d . . . . .
C2 C 0.5533(4) 0.7171(4) 0.4233(3) 0.0438(12) Uani 1 1 d . . . . .
H2 H 0.6219 0.7053 0.4331 0.053 Uiso 1 1 calc R . . . .
N3 N 0.1696(2) 0.6687(2) 0.3577(2) 0.0229(7) Uani 1 1 d . . . . .
Cl3 Cl 0.32950(9) 0.48133(9) 0.51724(8) 0.0422(3) Uani 1 1 d . . . . .
C3 C 0.5353(4) 0.8009(4) 0.3991(3) 0.0447(12) Uani 1 1 d . . . . .
H3 H 0.5908 0.8469 0.3903 0.054 Uiso 1 1 calc R . . . .
N4 N -0.1561(3) 0.4935(2) 0.0003(2) 0.0258(7) Uani 1 1 d . . . . .
C4 C 0.4337(4) 0.8176(4) 0.3876(3) 0.0379(10) Uani 1 1 d . . . . .
H4 H 0.4192 0.8754 0.3712 0.045 Uiso 1 1 calc R . . . .
N7 N 0.2681(2) 0.2479(2) 0.9054(2) 0.0200(6) Uani 1 1 d . . . . .
C7 C 0.0688(3) 0.6731(3) 0.3823(3) 0.0258(8) Uani 1 1 d . . . . .
H7A H 0.0136 0.6250 0.3377 0.031 Uiso 1 1 calc R . . . .
H7B H 0.0540 0.7392 0.3833 0.031 Uiso 1 1 calc R . . . .
C6 C 0.2438(3) 0.7628(3) 0.3949(3) 0.0271(8) Uani 1 1 d . . . . .
H6A H 0.2332 0.7913 0.4545 0.033 Uiso 1 1 calc R . . . .
H6B H 0.2308 0.8091 0.3574 0.033 Uiso 1 1 calc R . . . .
N6 N 0.3014(3) 0.3674(2) 0.7954(2) 0.0297(8) Uani 1 1 d . . . . .
C5 C 0.3552(3) 0.7488(3) 0.4004(3) 0.0294(9) Uani 1 1 d . . . . .
N5 N 0.0846(3) 0.1770(2) 0.7881(2) 0.0269(7) Uani 1 1 d . . . . .
N8 N 0.7318(3) 0.0641(2) 0.9893(2) 0.0273(7) Uani 1 1 d . . . . .
C8 C 0.0673(3) 0.6514(3) 0.4717(3) 0.0242(8) Uani 1 1 d . . . . .
C9 C -0.0080(3) 0.6780(3) 0.5182(3) 0.0300(9) Uani 1 1 d . . . . .
H9 H -0.0566 0.7133 0.4959 0.036 Uiso 1 1 calc R . . . .
C10 C -0.0106(4) 0.6522(3) 0.5972(3) 0.0358(10) Uani 1 1 d . . . . .
H10 H -0.0620 0.6686 0.6297 0.043 Uiso 1 1 calc R . . . .
C12 C 0.1336(3) 0.5776(3) 0.5789(3) 0.0323(9) Uani 1 1 d . . . . .
H12 H 0.1828 0.5421 0.5998 0.039 Uiso 1 1 calc R . . . .
C11 C 0.0623(4) 0.6023(3) 0.6289(3) 0.0357(10) Uani 1 1 d . . . . .
H11 H 0.0630 0.5854 0.6841 0.043 Uiso 1 1 calc R . . . .
C13 C 0.1622(3) 0.6377(3) 0.2616(3) 0.0238(8) Uani 1 1 d . . . . .
H13A H 0.2332 0.6386 0.2495 0.029 Uiso 1 1 calc R . . . .
H13B H 0.1328 0.6858 0.2331 0.029 Uiso 1 1 calc R . . . .
C14 C 0.0968(3) 0.5381(3) 0.2210(3) 0.0232(8) Uani 1 1 d . . . . .
C15 C 0.0123(3) 0.5251(3) 0.1526(3) 0.0239(8) Uani 1 1 d . . . . .
H15 H -0.0054 0.5812 0.1350 0.029 Uiso 1 1 calc R . . . .
C16 C -0.0475(3) 0.4331(3) 0.1089(3) 0.0263(8) Uani 1 1 d . . . . .
C18 C 0.0665(3) 0.3620(3) 0.2014(3) 0.0287(9) Uani 1 1 d . . . . .
H18 H 0.0862 0.3053 0.2162 0.034 Uiso 1 1 calc R . . . .
C17 C -0.0180(3) 0.3509(3) 0.1345(3) 0.0296(9) Uani 1 1 d . . . . .
H17 H -0.0568 0.2872 0.1055 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1240(3) 0.4545(3) 0.2479(3) 0.0260(8) Uani 1 1 d . . . . .
C01M C -0.4257(3) 0.3788(4) -0.1904(3) 0.0403(11) Uani 1 1 d . . . . .
H01M H -0.4887 0.3522 -0.2324 0.048 Uiso 1 1 calc R . . . .
C21 C -0.2445(3) 0.4609(3) -0.0661(3) 0.0269(8) Uani 1 1 d . . . . .
C20 C -0.1355(3) 0.4228(3) 0.0369(3) 0.0254(8) Uani 1 1 d . . . . .
C22 C -0.2861(3) 0.5182(3) -0.1187(3) 0.0308(9) Uani 1 1 d . . . . .
H22 H -0.2531 0.5844 -0.1124 0.037 Uiso 1 1 calc R . . . .
C23 C -0.3776(3) 0.4757(3) -0.1811(3) 0.0344(10) Uani 1 1 d . . . . .
H23 H -0.4073 0.5136 -0.2176 0.041 Uiso 1 1 calc R . . . .
C24 C -0.3847(3) 0.3201(3) -0.1405(3) 0.0360(10) Uani 1 1 d . . . . .
H24 H -0.4173 0.2535 -0.1480 0.043 Uiso 1 1 calc R . . . .
C25 C -0.2934(3) 0.3628(3) -0.0787(3) 0.0305(9) Uani 1 1 d . . . . .
C26 C 0.0007(4) 0.1231(3) 0.7301(3) 0.0338(10) Uani 1 1 d . . . . .
H26 H 0.0070 0.0995 0.6709 0.041 Uiso 1 1 calc R . . . .
C27 C -0.0952(3) 0.1004(3) 0.7530(3) 0.0360(10) Uani 1 1 d . . . . .
H27 H -0.1538 0.0626 0.7102 0.043 Uiso 1 1 calc R . . . .
C28 C -0.1040(3) 0.1335(3) 0.8386(3) 0.0341(10) Uani 1 1 d . . . . .
H28 H -0.1689 0.1189 0.8560 0.041 Uiso 1 1 calc R . . . .
C29 C -0.0175(3) 0.1883(3) 0.8991(3) 0.0300(9) Uani 1 1 d . . . . .
H29 H -0.0220 0.2119 0.9588 0.036 Uiso 1 1 calc R . . . .
C30 C 0.0764(3) 0.2086(3) 0.8717(3) 0.0239(8) Uani 1 1 d . . . . .
C31 C 0.1731(3) 0.2713(3) 0.9338(3) 0.0236(8) Uani 1 1 d . . . . .
H31A H 0.1725 0.3412 0.9362 0.028 Uiso 1 1 calc R . . . .
H31B H 0.1731 0.2607 0.9938 0.028 Uiso 1 1 calc R . . . .
C32 C 0.3557(3) 0.3324(3) 0.9375(3) 0.0245(8) Uani 1 1 d . . . . .
H32A H 0.4221 0.3100 0.9355 0.029 Uiso 1 1 calc R . . . .
H32B H 0.3561 0.3638 0.9994 0.029 Uiso 1 1 calc R . . . .
C33 C 0.3463(3) 0.4062(3) 0.8810(3) 0.0273(9) Uani 1 1 d . . . . .
C34 C 0.3856(3) 0.5041(3) 0.9139(3) 0.0334(10) Uani 1 1 d . . . . .
H34 H 0.4157 0.5288 0.9747 0.040 Uiso 1 1 calc R . . . .
C35 C 0.3812(4) 0.5674(4) 0.8575(4) 0.0439(12) Uani 1 1 d . . . . .
H35 H 0.4084 0.6357 0.8788 0.053 Uiso 1 1 calc R . . . .
C36 C 0.3364(4) 0.5283(4) 0.7703(4) 0.0513(14) Uani 1 1 d . . . . .
H36 H 0.3328 0.5695 0.7301 0.062 Uiso 1 1 calc R . . . .
C37 C 0.2973(4) 0.4302(4) 0.7418(4) 0.0413(11) Uani 1 1 d . . . . .
H37 H 0.2656 0.4047 0.6814 0.050 Uiso 1 1 calc R . . . .
C38 C 0.2907(3) 0.1586(3) 0.9328(3) 0.0232(8) Uani 1 1 d . . . . .
H38A H 0.2296 0.1043 0.9081 0.028 Uiso 1 1 calc R . . . .
H38B H 0.3020 0.1710 0.9978 0.028 Uiso 1 1 calc R . . . .
C39 C 0.3846(3) 0.1282(3) 0.9030(3) 0.0222(8) Uani 1 1 d . . . . .
C40 C 0.4691(3) 0.1243(3) 0.9653(3) 0.0218(8) Uani 1 1 d . . . . .
H40 H 0.4678 0.1447 1.0261 0.026 Uiso 1 1 calc R . . . .
C41 C 0.5563(3) 0.0911(3) 0.9412(3) 0.0238(8) Uani 1 1 d . . . . .
C42 C 0.5552(3) 0.0593(3) 0.8514(3) 0.0270(8) Uani 1 1 d . . . . .
H42 H 0.6120 0.0338 0.8333 0.032 Uiso 1 1 calc R . . . .
C43 C 0.4733(3) 0.0645(3) 0.7890(3) 0.0255(8) Uani 1 1 d . . . . .
H43 H 0.4745 0.0422 0.7284 0.031 Uiso 1 1 calc R . . . .
C44 C 0.3870(3) 0.1020(3) 0.8125(3) 0.0235(8) Uani 1 1 d . . . . .
C45 C 0.6464(3) 0.0922(3) 1.0076(3) 0.0240(8) Uani 1 1 d . . . . .
C46 C 0.7748(3) 0.1181(3) 1.1435(3) 0.0300(9) Uani 1 1 d . . . . .
C47 C 0.8415(4) 0.1346(3) 1.2260(3) 0.0406(11) Uani 1 1 d . . . . .
H47 H 0.8201 0.1595 1.2792 0.049 Uiso 1 1 calc R . . . .
C48 C 0.9387(4) 0.1134(4) 1.2267(4) 0.0482(13) Uani 1 1 d . . . . .
H48 H 0.9850 0.1232 1.2816 0.058 Uiso 1 1 calc R . . . .
C49 C 0.9712(4) 0.0777(3) 1.1487(4) 0.0434(12) Uani 1 1 d . . . . .
H49 H 1.0398 0.0662 1.1513 0.052 Uiso 1 1 calc R . . . .
C50 C 0.9053(3) 0.0591(3) 1.0684(3) 0.0364(10) Uani 1 1 d . . . . .
H50 H 0.9269 0.0331 1.0157 0.044 Uiso 1 1 calc R . . . .
C51 C 0.8052(3) 0.0795(3) 1.0659(3) 0.0287(9) Uani 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 O1 1.968(3) . ?
Zn1 N1 2.064(4) . ?
Zn1 N2 2.090(3) . ?
Zn1 N3 2.252(3) . ?
Zn1 Cl3 2.3408(11) . ?
S1 C20 1.760(4) . ?
S1 C25 1.742(5) . ?
O1 C19 1.326(5) . ?
N1 C1 1.347(5) . ?
N1 C5 1.339(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(7) . ?
Cl2 Zn2 2.3095(12) . ?
Zn2 O2 1.967(3) . ?
Zn2 N7 2.214(3) . ?
Zn2 N6 2.131(4) . ?
Zn2 N5 2.103(3) . ?
S2 C45 1.752(4) . ?
S2 C46 1.728(4) . ?
O2 C44 1.318(5) . ?
N2 C8 1.327(5) . ?
N2 C12 1.351(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(7) . ?
N3 C7 1.461(5) . ?
N3 C6 1.474(5) . ?
N3 C13 1.477(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(7) . ?
N4 C21 1.390(5) . ?
N4 C20 1.305(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(6) . ?
N7 C31 1.473(5) . ?
N7 C32 1.471(5) . ?
N7 C38 1.484(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.508(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.518(6) . ?
N6 C33 1.350(6) . ?
N6 C37 1.352(5) . ?
N5 C26 1.335(6) . ?
N5 C30 1.335(5) . ?
N8 C45 1.320(5) . ?
N8 C51 1.384(5) . ?
C8 C9 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.372(6) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.492(6) . ?
C14 C15 1.389(6) . ?
C14 C19 1.425(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(6) . ?
C16 C17 1.407(6) . ?
C16 C20 1.461(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(6) . ?
C18 C19 1.398(6) . ?
C17 H17 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C23 1.390(7) . ?
C01M C24 1.377(7) . ?
C21 C22 1.393(6) . ?
C21 C25 1.400(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.393(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(6) . ?
C30 C31 1.509(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.518(5) . ?
C33 C34 1.367(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(8) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.500(5) . ?
C39 C40 1.389(5) . ?
C39 C44 1.410(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(5) . ?
C41 C42 1.397(6) . ?
C41 C45 1.458(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.371(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.413(5) . ?
C46 C47 1.409(6) . ?
C46 C51 1.390(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.404(6) . ?

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 N1 111.71(13) . . ?
O1 Zn1 N2 121.13(13) . . ?
O1 Zn1 N3 90.58(12) . . ?
O1 Zn1 Cl3 100.46(9) . . ?
N1 Zn1 N2 121.24(14) . . ?
N1 Zn1 N3 79.03(12) . . ?
N1 Zn1 Cl3 96.91(10) . . ?
N2 Zn1 N3 76.70(12) . . ?
N2 Zn1 Cl3 97.10(9) . . ?
N3 Zn1 Cl3 168.96(9) . . ?
C25 S1 C20 89.2(2) . . ?
C19 O1 Zn1 127.0(2) . . ?
C1 N1 Zn1 124.2(3) . . ?
C5 N1 Zn1 116.1(3) . . ?
C5 N1 C1 119.4(4) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(4) . . ?
C2 C1 H1 119.2 . . ?
O2 Zn2 Cl2 98.66(9) . . ?
O2 Zn2 N7 92.16(11) . . ?
O2 Zn2 N6 124.82(13) . . ?
O2 Zn2 N5 114.29(13) . . ?
N7 Zn2 Cl2 169.15(8) . . ?
N6 Zn2 Cl2 96.17(10) . . ?
N6 Zn2 N7 76.89(13) . . ?
N5 Zn2 Cl2 97.88(10) . . ?
N5 Zn2 N7 78.11(12) . . ?
N5 Zn2 N6 115.75(13) . . ?
C46 S2 C45 89.2(2) . . ?
C44 O2 Zn2 124.9(2) . . ?
C8 N2 Zn1 118.6(3) . . ?
C8 N2 C12 118.8(3) . . ?
C12 N2 Zn1 122.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C7 N3 Zn1 109.3(2) . . ?
C7 N3 C6 111.0(3) . . ?
C7 N3 C13 113.1(3) . . ?
C6 N3 Zn1 102.7(2) . . ?
C6 N3 C13 110.9(3) . . ?
C13 N3 Zn1 109.2(2) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C20 N4 C21 110.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C31 N7 Zn2 106.1(2) . . ?
C31 N7 C38 109.8(3) . . ?
C32 N7 Zn2 108.3(2) . . ?
C32 N7 C31 111.1(3) . . ?
C32 N7 C38 113.0(3) . . ?
C38 N7 Zn2 108.3(2) . . ?
N3 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
N3 C7 C8 111.2(3) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 C5 110.9(3) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C33 N6 Zn2 117.0(3) . . ?
C33 N6 C37 116.9(4) . . ?
C37 N6 Zn2 126.0(3) . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 122.9(4) . . ?
C26 N5 Zn2 125.1(3) . . ?
C30 N5 Zn2 116.0(3) . . ?
C30 N5 C26 118.9(4) . . ?
C45 N8 C51 110.2(4) . . ?
N2 C8 C7 117.4(3) . . ?
N2 C8 C9 122.2(4) . . ?
C9 C8 C7 120.3(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
N2 C12 H12 118.8 . . ?
N2 C12 C11 122.3(4) . . ?
C11 C12 H12 118.8 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
N3 C13 H13A 108.8 . . ?
N3 C13 H13B 108.8 . . ?
N3 C13 C14 113.8(3) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 C19 119.1(4) . . ?
C19 C14 C13 120.4(4) . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.7(4) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 117.6(4) . . ?
C15 C16 C20 120.8(4) . . ?
C17 C16 C20 121.5(4) . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
O1 C19 C14 122.2(4) . . ?
O1 C19 C18 119.7(4) . . ?
C18 C19 C14 118.0(4) . . ?
C23 C01M H01M 119.0 . . ?
C24 C01M H01M 119.0 . . ?
C24 C01M C23 121.9(4) . . ?
N4 C21 C22 125.0(4) . . ?
N4 C21 C25 115.5(4) . . ?
C22 C21 C25 119.5(4) . . ?
N4 C20 S1 115.3(3) . . ?
N4 C20 C16 124.4(4) . . ?
C16 C20 S1 120.3(3) . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.3(4) . . ?
C23 C22 H22 120.9 . . ?
C01M C23 C22 120.8(5) . . ?
C01M C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C01M C24 H24 121.5 . . ?
C01M C24 C25 117.0(4) . . ?
C25 C24 H24 121.5 . . ?
C21 C25 S1 109.2(3) . . ?
C24 C25 S1 128.3(4) . . ?
C24 C25 C21 122.5(4) . . ?
N5 C26 H26 118.8 . . ?
N5 C26 C27 122.3(4) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.9(4) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(4) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.1(4) . . ?
C30 C29 H29 120.5 . . ?
N5 C30 C29 121.6(4) . . ?
N5 C30 C31 116.5(3) . . ?
C29 C30 C31 121.8(4) . . ?
N7 C31 C30 111.4(3) . . ?
N7 C31 H31A 109.3 . . ?
N7 C31 H31B 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N7 C32 H32A 109.6 . . ?
N7 C32 H32B 109.6 . . ?
N7 C32 C33 110.2(3) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
N6 C33 C32 115.1(4) . . ?
N6 C33 C34 122.8(4) . . ?
C34 C33 C32 122.0(4) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.9 . . ?
C36 C35 C34 118.1(5) . . ?
C36 C35 H35 120.9 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36 120.2 . . ?
N6 C37 C36 123.1(5) . . ?
N6 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
N7 C38 H38A 109.0 . . ?
N7 C38 H38B 109.0 . . ?
N7 C38 C39 112.7(3) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 C44 119.9(4) . . ?
C44 C39 C38 120.7(3) . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 121.9(4) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C45 121.0(4) . . ?
C42 C41 C40 117.8(3) . . ?
C42 C41 C45 121.2(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(4) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.7(4) . . ?
C44 C43 H43 119.2 . . ?
O2 C44 C39 122.5(3) . . ?
O2 C44 C43 119.9(4) . . ?
C39 C44 C43 117.5(3) . . ?
N8 C45 S2 115.1(3) . . ?
N8 C45 C41 124.0(4) . . ?
C41 C45 S2 120.8(3) . . ?
C47 C46 S2 129.1(4) . . ?
C51 C46 S2 109.7(3) . . ?
C51 C46 C47 121.2(4) . . ?
C46 C47 H47 121.2 . . ?
C48 C47 C46 117.6(5) . . ?
C48 C47 H47 121.2 . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.6(4) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.0(5) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.6(5) . . ?
C51 C50 H50 120.7 . . ?
N8 C51 C46 115.7(4) . . ?
N8 C51 C50 124.2(4) . . ?
C46 C51 C50 120.1(4) . . ?

_smtbx_masks_special_details     ?
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 -0.169 0.000 0.500 714.3 191.4 ?


_olex2_submission_special_instructions 'No special instructions were received'
