# 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_mo_CHEM0570
_database_code_depnum_ccdc_archive 'CCDC 1853672'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2018-07-05 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H27 Cl Cu N3 O3 S), Cl4 Cu, 2(C H4 O)'
_chemical_formula_sum            'C54 H62 Cl6 Cu3 N6 O8 S2'
_chemical_formula_weight         1390.53

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.36(3)
_cell_length_b                   13.86(3)
_cell_length_c                   15.84(3)
_cell_angle_alpha                88.34(3)
_cell_angle_beta                 84.94(3)
_cell_angle_gamma                87.51(3)
_cell_volume                     2917(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    201
_cell_measurement_theta_min      2.4204
_cell_measurement_theta_max      25.0071

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1426
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    1.488
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            24596
_diffrn_reflns_av_unetI/netI     0.1886
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         25.208
_diffrn_reflns_theta_full        25.208
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             10207
_reflns_number_gt                5762
_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       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'XP, VERSION 5'
_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)+(0.0088P)²+24.4884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10207
_refine_ls_number_parameters     724
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.0944
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.072
_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
Cu1 Cu 0.16051(8) 0.58007(8) 0.49880(7) 0.0239(3) Uani 1 1 d . . . . .
Cl1 Cl 0.20556(18) 0.42311(16) 0.51072(14) 0.0316(6) Uani 1 1 d . . . . .
S1 S 0.06123(18) 0.57539(18) 0.62805(15) 0.0330(6) Uani 1 1 d . . . . .
O1 O 0.4788(4) 0.5189(4) 0.6279(4) 0.0290(15) Uani 1 1 d . . . . .
O2 O 0.4453(5) 0.1801(4) 0.6294(4) 0.0418(16) Uani 1 1 d . U . . .
O3 O 0.4244(6) 0.0240(5) 0.6301(6) 0.069(2) Uani 1 1 d . U . . .
N1 N 0.1398(5) 0.5757(5) 0.3745(4) 0.0251(18) Uani 1 1 d . . . . .
N2 N 0.1066(5) 0.7183(5) 0.4811(5) 0.0297(19) Uani 1 1 d . . . . .
N3 N 0.2960(5) 0.6615(5) 0.5227(4) 0.0240(17) Uani 1 1 d . . . . .
C1 C 0.1754(6) 0.5101(6) 0.3195(5) 0.026(2) Uani 1 1 d . . . . .
H1 H 0.2159 0.4578 0.3394 0.031 Uiso 1 1 calc R U . . .
C2 C 0.1576(7) 0.5127(7) 0.2354(6) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.1848 0.4643 0.1978 0.043 Uiso 1 1 calc R U . . .
C3 C 0.0984(8) 0.5890(9) 0.2088(7) 0.053(3) Uani 1 1 d . . . . .
H3 H 0.0843 0.5943 0.1510 0.063 Uiso 1 1 calc R U . . .
C4 C 0.0596(7) 0.6572(8) 0.2639(7) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.0190 0.7100 0.2449 0.049 Uiso 1 1 calc R U . . .
C5 C 0.0799(6) 0.6488(7) 0.3474(6) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.0374(7) 0.7159(7) 0.4141(6) 0.038(3) Uani 1 1 d . . . . .
H6A H 0.0276 0.7815 0.3890 0.046 Uiso 1 1 calc R U . . .
H6B H -0.0288 0.6940 0.4384 0.046 Uiso 1 1 calc R U . . .
C7 C 0.0564(7) 0.7574(7) 0.5612(6) 0.037(3) Uani 1 1 d . . . . .
H7A H 0.0138 0.8150 0.5475 0.044 Uiso 1 1 calc R U . . .
H7B H 0.1084 0.7784 0.5967 0.044 Uiso 1 1 calc R U . . .
H7 H 0.751(6) 0.145(2) -0.0520(18) 0.09(5) Uiso 1 1 d D . . . .
C8 C -0.0072(7) 0.6864(7) 0.6110(6) 0.037(3) Uani 1 1 d . . . . .
H8A H -0.0665 0.6740 0.5802 0.044 Uiso 1 1 calc R U . . .
H8B H -0.0316 0.7139 0.6664 0.044 Uiso 1 1 calc R U . . .
H8 H 0.194(3) 0.252(3) 0.228(2) 0.07(4) Uiso 1 1 d D . . . .
C9 C 0.1403(6) 0.6055(7) 0.7086(5) 0.030(2) Uani 1 1 d . . . . .
H9A H 0.1978 0.5578 0.7083 0.036 Uiso 1 1 calc R U . . .
H9B H 0.1677 0.6698 0.6947 0.036 Uiso 1 1 calc R U . . .
C10 C 0.0871(7) 0.6070(7) 0.7951(6) 0.038(3) Uani 1 1 d . . . . .
H10A H 0.0307 0.6547 0.7962 0.056 Uiso 1 1 calc R U . . .
H10B H 0.1340 0.6243 0.8359 0.056 Uiso 1 1 calc R U . . .
H10C H 0.0617 0.5429 0.8102 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1937(7) 0.7761(7) 0.4499(6) 0.038(3) Uani 1 1 d . . . . .
H11A H 0.1740 0.8457 0.4531 0.046 Uiso 1 1 calc R U . . .
H11B H 0.2135 0.7616 0.3898 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2815(7) 0.7548(7) 0.5009(6) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.3438(7) 0.8259(7) 0.5193(6) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.3290 0.8914 0.5041 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4270(7) 0.8011(7) 0.5595(6) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.4718 0.8486 0.5731 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4447(7) 0.7052(7) 0.5800(6) 0.037(3) Uani 1 1 d . . . . .
H15 H 0.5033 0.6854 0.6069 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3778(6) 0.6382(6) 0.5617(6) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.3927(6) 0.5321(6) 0.5822(5) 0.024(2) Uani 1 1 d . . . . .
H17A H 0.3328 0.5084 0.6167 0.029 Uiso 1 1 calc R U . . .
H17B H 0.4020 0.4953 0.5293 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5054(6) 0.4266(7) 0.6490(5) 0.027(2) Uani 1 1 d . . . . .
C19 C 0.5890(7) 0.4169(7) 0.6962(6) 0.034(2) Uani 1 1 d . . . . .
H19 H 0.6208 0.4727 0.7122 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6248(7) 0.3280(8) 0.7190(6) 0.036(3) Uani 1 1 d . . . . .
H20 H 0.6829 0.3219 0.7495 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5779(7) 0.2462(7) 0.6986(6) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.4954(7) 0.2574(7) 0.6525(5) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.4577(6) 0.3470(6) 0.6273(5) 0.025(2) Uani 1 1 d . . . . .
H23 H 0.4003 0.3530 0.5958 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6123(7) 0.1485(8) 0.7170(6) 0.044(3) Uani 1 1 d . . . . .
H24 H 0.6705 0.1374 0.7469 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5639(8) 0.0739(8) 0.6930(7) 0.050(2) Uani 1 1 d . U . . .
H25 H 0.5890 0.0102 0.7051 0.060 Uiso 1 1 calc R U . . .
C26 C 0.4757(8) 0.0867(8) 0.6494(7) 0.0491(19) Uani 1 1 d . U . . .
Cu2 Cu 0.79789(8) 0.78707(8) 0.17747(7) 0.0242(3) Uani 1 1 d . . . . .
Cl2 Cl 0.79339(18) 0.63657(17) 0.22910(15) 0.0348(6) Uani 1 1 d . . . . .
S2 S 0.92183(18) 0.74470(19) 0.06364(15) 0.0337(6) Uani 1 1 d . . . . .
O4 O 0.5161(4) 0.6016(4) 0.0986(4) 0.0304(15) Uani 1 1 d . . . . .
O5 O 0.6652(5) 0.3162(4) 0.2117(4) 0.0351(16) Uani 1 1 d . . . . .
O6 O 0.7396(5) 0.1863(5) 0.2648(5) 0.052(2) Uani 1 1 d . . . . .
N4 N 0.8180(5) 0.8483(5) 0.2883(4) 0.0255(18) Uani 1 1 d . . . . .
N5 N 0.8144(5) 0.9249(5) 0.1357(4) 0.0259(18) Uani 1 1 d . . . . .
N6 N 0.6494(5) 0.8155(5) 0.1288(4) 0.0245(17) Uani 1 1 d . . . . .
C27 C 0.7945(7) 0.8112(8) 0.3662(6) 0.037(2) Uani 1 1 d . U . . .
H27 H 0.7668 0.7492 0.3725 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8101(7) 0.8617(8) 0.4371(6) 0.0444(19) Uani 1 1 d . U . . .
H28 H 0.7943 0.8347 0.4922 0.053 Uiso 1 1 calc R U . . .
C29 C 0.8484(8) 0.9509(8) 0.4269(6) 0.0464(19) Uani 1 1 d . U . . .
H29 H 0.8594 0.9868 0.4752 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8712(7) 0.9892(8) 0.3476(6) 0.0417(19) Uani 1 1 d . U . . .
H30 H 0.8982 1.0515 0.3397 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8543(7) 0.9359(7) 0.2806(6) 0.034(2) Uani 1 1 d . U . . .
C32 C 0.8792(7) 0.9709(6) 0.1911(5) 0.029(2) Uani 1 1 d . . . . .
H32A H 0.8687 1.0420 0.1872 0.035 Uiso 1 1 calc R U . . .
H32B H 0.9507 0.9546 0.1732 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8515(7) 0.9326(7) 0.0452(5) 0.036(3) Uani 1 1 d . . . . .
H33A H 0.8677 1.0004 0.0305 0.044 Uiso 1 1 calc R U . . .
H33B H 0.7979 0.9145 0.0100 0.044 Uiso 1 1 calc R U . . .
C34 C 0.9445(7) 0.8677(7) 0.0252(6) 0.040(3) Uani 1 1 d . . . . .
H34A H 1.0017 0.8926 0.0524 0.048 Uiso 1 1 calc R U . . .
H34B H 0.9622 0.8680 -0.0368 0.048 Uiso 1 1 calc R U . . .
C35 C 0.8484(8) 0.6994(7) -0.0158(6) 0.040(3) Uani 1 1 d . . . . .
H35A H 0.7777 0.7239 -0.0064 0.047 Uiso 1 1 calc R U . . .
H35B H 0.8756 0.7212 -0.0730 0.047 Uiso 1 1 calc R U . . .
C36 C 0.8536(8) 0.5899(8) -0.0089(7) 0.055(3) Uani 1 1 d . . . . .
H36A H 0.8103 0.5637 -0.0487 0.083 Uiso 1 1 calc R U . . .
H36B H 0.8309 0.5691 0.0490 0.083 Uiso 1 1 calc R U . . .
H36C H 0.9232 0.5661 -0.0226 0.083 Uiso 1 1 calc R U . . .
C37 C 0.7129(7) 0.9733(6) 0.1475(6) 0.031(2) Uani 1 1 d . . . . .
H37A H 0.7124 1.0344 0.1137 0.037 Uiso 1 1 calc R U . . .
H37B H 0.6978 0.9893 0.2080 0.037 Uiso 1 1 calc R U . . .
C38 C 0.6331(7) 0.9107(7) 0.1213(5) 0.025(2) Uani 1 1 d . . . . .
C39 C 0.5456(7) 0.9517(7) 0.0947(6) 0.035(2) Uani 1 1 d . . . . .
H39 H 0.5357 1.0199 0.0920 0.042 Uiso 1 1 calc R U . . .
C40 C 0.4725(7) 0.8934(7) 0.0721(6) 0.040(3) Uani 1 1 d . . . . .
H40 H 0.4125 0.9204 0.0515 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4882(7) 0.7946(7) 0.0800(6) 0.032(2) Uani 1 1 d . . . . .
H41 H 0.4385 0.7522 0.0660 0.038 Uiso 1 1 calc R U . . .
C42 C 0.5774(7) 0.7587(7) 0.1087(5) 0.027(2) Uani 1 1 d . . . . .
C43 C 0.5978(6) 0.6530(6) 0.1236(6) 0.031(2) Uani 1 1 d . . . . .
H43A H 0.6608 0.6319 0.0904 0.037 Uiso 1 1 calc R U . . .
H43B H 0.6059 0.6397 0.1844 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5170(7) 0.5059(7) 0.1184(5) 0.028(2) Uani 1 1 d . . . . .
C45 C 0.4326(7) 0.4576(7) 0.1017(6) 0.031(2) Uani 1 1 d . . . . .
H45 H 0.3790 0.4910 0.0761 0.038 Uiso 1 1 calc R U . . .
C46 C 0.4269(7) 0.3624(7) 0.1221(6) 0.033(2) Uani 1 1 d . . . . .
H46 H 0.3691 0.3298 0.1097 0.040 Uiso 1 1 calc R U . . .
C47 C 0.5030(7) 0.3106(7) 0.1606(6) 0.031(2) Uani 1 1 d . . . . .
C48 C 0.5873(7) 0.3622(7) 0.1746(5) 0.028(2) Uani 1 1 d . . . . .
C49 C 0.5958(6) 0.4582(6) 0.1552(5) 0.025(2) Uani 1 1 d . . . . .
H49 H 0.6539 0.4911 0.1666 0.030 Uiso 1 1 calc R U . . .
C50 C 0.5004(8) 0.2118(7) 0.1874(6) 0.042(3) Uani 1 1 d . . . . .
H50 H 0.4437 0.1757 0.1781 0.050 Uiso 1 1 calc R U . . .
C51 C 0.5758(8) 0.1699(7) 0.2250(6) 0.039(3) Uani 1 1 d . . . . .
H51 H 0.5707 0.1048 0.2449 0.047 Uiso 1 1 calc R U . . .
C52 C 0.6651(9) 0.2198(8) 0.2367(7) 0.044(3) Uani 1 1 d . . . . .
Cu3 Cu 0.15829(10) 0.02819(9) 0.22056(8) 0.0439(4) Uani 1 1 d . . . . .
Cl3 Cl 0.28948(19) 0.0772(2) 0.13403(17) 0.0539(8) Uani 1 1 d . . . . .
Cl4 Cl 0.1448(2) -0.1248(2) 0.1798(2) 0.0601(9) Uani 1 1 d . . . . .
Cl5 Cl 0.05122(19) 0.15551(18) 0.20651(16) 0.0411(6) Uani 1 1 d . . . . .
Cl6 Cl 0.1307(3) 0.0074(2) 0.36013(19) 0.0793(11) Uani 1 1 d . . . . .
O8 O 0.2366(7) 0.2900(6) 0.2522(7) 0.091(3) Uani 1 1 d D . . . .
C54 C 0.2760(10) 0.2459(11) 0.3260(8) 0.095(5) Uani 1 1 d D . . . .
H54A H 0.3142 0.1862 0.3103 0.143 Uiso 1 1 calc R U . . .
H54B H 0.2203 0.2308 0.3682 0.143 Uiso 1 1 calc R U . . .
H54C H 0.3203 0.2904 0.3500 0.143 Uiso 1 1 calc R U . . .
O7 O 0.7467(7) 0.1647(6) 0.0021(6) 0.076(3) Uani 1 1 d D . . . .
C53 C 0.7792(11) 0.2610(9) 0.0096(9) 0.106(6) Uani 1 1 d D . . . .
H53A H 0.7730 0.2970 -0.0440 0.159 Uiso 1 1 calc R U . . .
H53B H 0.8496 0.2586 0.0228 0.159 Uiso 1 1 calc R U . . .
H53C H 0.7372 0.2933 0.0552 0.159 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.016(8) . ?
Cu1 N2 2.038(8) . ?
Cu1 Cl1 2.239(5) . ?
Cu1 N3 2.240(8) . ?
Cu1 S1 2.340(5) . ?
S1 C8 1.781(10) . ?
S1 C9 1.795(9) . ?
O1 C18 1.353(10) . ?
O1 C17 1.414(9) . ?
O2 C22 1.363(10) . ?
O2 C26 1.376(11) . ?
O3 C26 1.192(12) . ?
N1 C1 1.322(11) . ?
N1 C5 1.347(11) . ?
N2 C6 1.469(11) . ?
N2 C11 1.482(11) . ?
N2 C7 1.488(11) . ?
N3 C16 1.325(11) . ?
N3 C12 1.339(11) . ?
C1 C2 1.372(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.486(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.490(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.486(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.496(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.370(12) . ?
C13 C14 1.355(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.505(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.365(12) . ?
C18 C19 1.398(12) . ?
C19 C20 1.353(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(12) . ?
C21 C24 1.440(13) . ?
C22 C23 1.381(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.326(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.420(14) . ?
C25 H25 0.9500 . ?
Cu2 N4 2.016(8) . ?
Cu2 N5 2.018(8) . ?
Cu2 N6 2.205(8) . ?
Cu2 Cl2 2.220(5) . ?
Cu2 S2 2.406(4) . ?
S2 C35 1.805(10) . ?
S2 C34 1.822(10) . ?
O4 C44 1.353(10) . ?
O4 C43 1.419(10) . ?
O5 C48 1.365(10) . ?
O5 C52 1.383(12) . ?
O6 C52 1.196(12) . ?
N4 C31 1.325(11) . ?
N4 C27 1.340(11) . ?
N5 C32 1.464(10) . ?
N5 C33 1.478(11) . ?
N5 C37 1.485(11) . ?
N6 C38 1.332(11) . ?
N6 C42 1.335(10) . ?
C27 C28 1.377(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.358(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.351(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.499(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.516(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.497(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.371(12) . ?
C39 C40 1.372(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.494(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.382(12) . ?
C44 C45 1.385(12) . ?
C45 C46 1.352(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(12) . ?
C47 C50 1.423(13) . ?
C48 C49 1.365(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.320(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.433(14) . ?
C51 H51 0.9500 . ?
Cu3 Cl6 2.222(6) . ?
Cu3 Cl5 2.241(4) . ?
Cu3 Cl3 2.244(4) . ?
Cu3 Cl4 2.253(5) . ?
O8 C54 1.433(10) . ?
O8 H8 0.90(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O7 C53 1.433(10) . ?
O7 H7 0.90(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

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
N1 Cu1 N2 81.1(3) . . ?
N1 Cu1 Cl1 94.7(2) . . ?
N2 Cu1 Cl1 173.7(2) . . ?
N1 Cu1 N3 112.4(3) . . ?
N2 Cu1 N3 79.7(3) . . ?
Cl1 Cu1 N3 106.3(2) . . ?
N1 Cu1 S1 137.5(2) . . ?
N2 Cu1 S1 88.0(2) . . ?
Cl1 Cu1 S1 92.07(11) . . ?
N3 Cu1 S1 105.7(2) . . ?
C8 S1 C9 102.4(4) . . ?
C8 S1 Cu1 95.9(3) . . ?
C9 S1 Cu1 106.9(3) . . ?
C18 O1 C17 116.3(6) . . ?
C22 O2 C26 121.9(8) . . ?
C1 N1 C5 118.3(8) . . ?
C1 N1 Cu1 128.1(6) . . ?
C5 N1 Cu1 113.6(6) . . ?
C6 N2 C11 108.9(7) . . ?
C6 N2 C7 112.1(7) . . ?
C11 N2 C7 110.9(7) . . ?
C6 N2 Cu1 106.6(6) . . ?
C11 N2 Cu1 106.9(5) . . ?
C7 N2 Cu1 111.2(6) . . ?
C16 N3 C12 116.7(7) . . ?
C16 N3 Cu1 133.0(6) . . ?
C12 N3 Cu1 109.8(6) . . ?
N1 C1 C2 124.3(9) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 116.4(10) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 H2 121.8 . . ?
C4 C3 C2 120.8(10) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.3(10) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.9(10) . . ?
N1 C5 C6 115.2(8) . . ?
C4 C5 C6 124.0(9) . . ?
N2 C6 C5 109.4(7) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C8 113.4(8) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 S1 111.4(7) . . ?
C7 C8 H8A 109.3 . . ?
S1 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
S1 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 S1 113.4(6) . . ?
C10 C9 H9A 108.9 . . ?
S1 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
S1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 111.4(7) . . ?
N2 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 C13 123.8(9) . . ?
N3 C12 C11 114.6(8) . . ?
C13 C12 C11 121.4(9) . . ?
C14 C13 C12 118.9(9) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 118.1(9) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 120.0(9) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N3 C16 C15 122.5(9) . . ?
N3 C16 C17 114.7(7) . . ?
C15 C16 C17 122.7(8) . . ?
O1 C17 C16 108.4(7) . . ?
O1 C17 H17A 110.0 . . ?
C16 C17 H17A 110.0 . . ?
O1 C17 H17B 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
O1 C18 C23 125.1(8) . . ?
O1 C18 C19 114.5(8) . . ?
C23 C18 C19 120.5(9) . . ?
C20 C19 C18 120.1(9) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.9(8) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 118.1(9) . . ?
C22 C21 C24 116.7(9) . . ?
C20 C21 C24 125.1(9) . . ?
O2 C22 C21 121.6(9) . . ?
O2 C22 C23 115.9(8) . . ?
C21 C22 C23 122.5(9) . . ?
C18 C23 C22 117.9(8) . . ?
C18 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C25 C24 C21 121.0(10) . . ?
C25 C24 H24 119.5 . . ?
C21 C24 H24 119.5 . . ?
C24 C25 C26 121.6(10) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
O3 C26 O2 117.1(10) . . ?
O3 C26 C25 125.9(10) . . ?
O2 C26 C25 117.0(9) . . ?
N4 Cu2 N5 80.8(3) . . ?
N4 Cu2 N6 115.9(3) . . ?
N5 Cu2 N6 80.7(3) . . ?
N4 Cu2 Cl2 95.8(2) . . ?
N5 Cu2 Cl2 174.5(2) . . ?
N6 Cu2 Cl2 104.6(2) . . ?
N4 Cu2 S2 128.6(2) . . ?
N5 Cu2 S2 85.9(2) . . ?
N6 Cu2 S2 110.4(2) . . ?
Cl2 Cu2 S2 92.94(13) . . ?
C35 S2 C34 102.5(4) . . ?
C35 S2 Cu2 103.6(4) . . ?
C34 S2 Cu2 96.5(3) . . ?
C44 O4 C43 116.2(7) . . ?
C48 O5 C52 123.0(8) . . ?
C31 N4 C27 118.7(8) . . ?
C31 N4 Cu2 114.6(6) . . ?
C27 N4 Cu2 126.6(7) . . ?
C32 N5 C33 112.8(7) . . ?
C32 N5 C37 107.8(7) . . ?
C33 N5 C37 108.9(7) . . ?
C32 N5 Cu2 107.9(5) . . ?
C33 N5 Cu2 113.0(6) . . ?
C37 N5 Cu2 106.1(5) . . ?
C38 N6 C42 117.8(8) . . ?
C38 N6 Cu2 108.5(5) . . ?
C42 N6 Cu2 133.6(6) . . ?
N4 C27 C28 120.9(10) . . ?
N4 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 118.8(10) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 120.3(10) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 118.0(11) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
N4 C31 C30 123.3(10) . . ?
N4 C31 C32 114.8(8) . . ?
C30 C31 C32 121.8(9) . . ?
N5 C32 C31 109.0(7) . . ?
N5 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
N5 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N5 C33 C34 111.6(7) . . ?
N5 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
N5 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 S2 110.3(6) . . ?
C33 C34 H34A 109.6 . . ?
S2 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
S2 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 S2 108.0(7) . . ?
C36 C35 H35A 110.1 . . ?
S2 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
S2 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
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 . . ?
N5 C37 C38 111.8(8) . . ?
N5 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
N5 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
N6 C38 C39 122.6(8) . . ?
N6 C38 C37 117.1(8) . . ?
C39 C38 C37 120.2(9) . . ?
C38 C39 C40 119.5(9) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C41 118.4(9) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C40 C41 C42 118.7(9) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
N6 C42 C41 122.8(9) . . ?
N6 C42 C43 115.1(8) . . ?
C41 C42 C43 122.0(8) . . ?
O4 C43 C42 109.1(7) . . ?
O4 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
O4 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O4 C44 C49 122.8(8) . . ?
O4 C44 C45 116.3(8) . . ?
C49 C44 C45 120.9(9) . . ?
C46 C45 C44 119.6(9) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 122.3(8) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C48 115.9(9) . . ?
C46 C47 C50 125.5(9) . . ?
C48 C47 C50 118.6(9) . . ?
C49 C48 O5 117.0(8) . . ?
C49 C48 C47 123.6(9) . . ?
O5 C48 C47 119.4(8) . . ?
C48 C49 C44 117.7(8) . . ?
C48 C49 H49 121.2 . . ?
C44 C49 H49 121.2 . . ?
C51 C50 C47 120.7(10) . . ?
C51 C50 H50 119.6 . . ?
C47 C50 H50 119.6 . . ?
C50 C51 C52 121.9(10) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 H51 119.1 . . ?
O6 C52 O5 116.9(10) . . ?
O6 C52 C51 126.8(11) . . ?
O5 C52 C51 116.3(10) . . ?
Cl6 Cu3 Cl5 97.39(13) . . ?
Cl6 Cu3 Cl3 133.99(14) . . ?
Cl5 Cu3 Cl3 99.66(16) . . ?
Cl6 Cu3 Cl4 99.87(15) . . ?
Cl5 Cu3 Cl4 128.70(15) . . ?
Cl3 Cu3 Cl4 101.95(15) . . ?
C54 O8 H8 113(2) . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 O7 H7 113(2) . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_refine_diff_density_max         1.484
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_mo_CHEM0607
_database_code_depnum_ccdc_archive 'CCDC 1896522'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H28 Cl2 Cu N2 O3 S'
_chemical_formula_sum            'C27 H28 Cl2 Cu N2 O3 S'
_chemical_formula_weight         595.01

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.163(3)
_cell_length_b                   12.719(4)
_cell_length_c                   13.205(5)
_cell_angle_alpha                65.072(9)
_cell_angle_beta                 87.457(8)
_cell_angle_gamma                73.991(7)
_cell_volume                     1336.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    337
_cell_measurement_theta_min      2.4204
_cell_measurement_theta_max      25.0071

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.127
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            12495
_diffrn_reflns_av_unetI/netI     0.1971
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.690
_diffrn_reflns_theta_max         25.180
_diffrn_reflns_theta_full        25.180
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             4692
_reflns_number_gt                3001
_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       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'XP, VERSION 5'
_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)+13.0342P] 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         4692
_refine_ls_number_parameters     385
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.1050
_refine_ls_wR_factor_ref         0.2068
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.077
_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
Cu1 Cu 0.68698(12) 0.47812(9) 0.31069(9) 0.0213(3) Uani 1 1 d . . . . .
N1 N 0.6454(7) 0.3056(6) 0.3758(6) 0.0201(16) Uani 1 1 d D . . . .
S1 S 0.8914(2) 0.3869(2) 0.45162(19) 0.0250(6) Uani 1 1 d . . . . .
Cl1 Cl 0.5937(3) 0.6400(2) 0.3513(2) 0.0372(6) Uani 1 1 d . . . . .
Cl2 Cl 0.8643(3) 0.4801(2) 0.17375(19) 0.0327(6) Uani 1 1 d . . . . .
O1 O 0.091(2) 1.064(2) 0.3316(11) 0.038(4) Uani 0.590(18) 1 d D U P A 1
O2 O 0.187(2) 0.9844(14) 0.2177(11) 0.031(2) Uani 0.590(18) 1 d D U P A 1
C1 C 0.108(3) 1.0850(13) 0.2345(13) 0.035(3) Uani 0.590(18) 1 d D U P A 1
C3 C 0.091(2) 1.2092(14) 0.0351(13) 0.035(3) Uani 0.590(18) 1 d D U P A 1
H3 H 0.0638 1.2865 -0.0269 0.042 Uiso 0.590(18) 1 calc R U P A 1
C2 C 0.053(3) 1.1987(15) 0.1357(12) 0.036(3) Uani 0.590(18) 1 d D U P A 1
H2 H -0.0126 1.2667 0.1438 0.044 Uiso 0.590(18) 1 calc R U P A 1
C9 C 0.212(2) 1.1140(15) -0.0879(12) 0.038(3) Uani 0.590(18) 1 d D U P A 1
H9 H 0.1818 1.1893 -0.1520 0.046 Uiso 0.590(18) 1 calc R U P A 1
C8 C 0.295(2) 1.0118(13) -0.0973(13) 0.036(3) Uani 0.590(18) 1 d D U P A 1
H8 H 0.3181 1.0161 -0.1694 0.044 Uiso 0.590(18) 1 calc R U P A 1
C7 C 0.346(2) 0.9002(12) -0.0028(11) 0.033(3) Uani 0.590(18) 1 d D U P A 1
C6 C 0.306(3) 0.8886(15) 0.1017(12) 0.031(3) Uani 0.590(18) 1 d D U P A 1
H6 H 0.3369 0.8132 0.1656 0.037 Uiso 0.590(18) 1 calc R U P A 1
C5 C 0.217(3) 0.9920(12) 0.1100(12) 0.030(2) Uani 0.590(18) 1 d D U P A 1
C4 C 0.173(2) 1.1049(12) 0.0189(11) 0.032(2) Uani 0.590(18) 1 d D U P A 1
O3 O 0.4348(15) 0.8065(10) -0.0253(11) 0.031(2) Uani 0.590(18) 1 d D U P A 1
C10 C 0.520(2) 0.6969(14) 0.0666(16) 0.029(3) Uani 0.590(18) 1 d D U P A 1
H10A H 0.5486 0.7174 0.1261 0.034 Uiso 0.590(18) 1 calc R U P A 1
H10B H 0.6156 0.6615 0.0399 0.034 Uiso 0.590(18) 1 calc R U P A 1
C16 C 0.4788(10) 0.333(4) 0.3833(19) 0.025(3) Uani 0.590(18) 1 d D . P A 1
H16A H 0.4479 0.3622 0.4416 0.030 Uiso 0.590(18) 1 calc R U P A 1
H16B H 0.4439 0.2603 0.4004 0.030 Uiso 0.590(18) 1 calc R U P A 1
N2 N 0.484(3) 0.521(4) 0.218(3) 0.026(3) Uani 0.590(18) 1 d . U P A 1
C11 C 0.435(2) 0.6045(16) 0.116(2) 0.026(3) Uani 0.590(18) 1 d D U P A 1
C12 C 0.306(2) 0.613(2) 0.056(2) 0.029(3) Uani 0.590(18) 1 d . U P A 1
H12 H 0.2727 0.6764 -0.0168 0.035 Uiso 0.590(18) 1 calc R U P A 1
C13 C 0.229(2) 0.5260(18) 0.1056(17) 0.029(3) Uani 0.590(18) 1 d . U P A 1
H13 H 0.1395 0.5301 0.0689 0.035 Uiso 0.590(18) 1 calc R U P A 1
C14 C 0.288(3) 0.4306(19) 0.2131(17) 0.031(3) Uani 0.590(18) 1 d . U P A 1
H14 H 0.2404 0.3676 0.2476 0.037 Uiso 0.590(18) 1 calc R U P A 1
C15 C 0.416(4) 0.431(2) 0.2676(17) 0.027(3) Uani 0.590(18) 1 d D U P A 1
O1B O 0.055(3) 1.052(4) 0.3372(16) 0.038(4) Uani 0.410(18) 1 d D . P A 2
O2B O 0.165(3) 0.9812(19) 0.2141(15) 0.031(2) Uani 0.410(18) 1 d D . P A 2
C1B C 0.087(4) 1.0741(16) 0.2420(16) 0.035(3) Uani 0.410(18) 1 d D . P A 2
C3B C 0.113(3) 1.2164(19) 0.0537(16) 0.035(3) Uani 0.410(18) 1 d D . P A 2
H3B H 0.0878 1.2972 -0.0024 0.042 Uiso 0.410(18) 1 calc R U P A 2
C2B C 0.076(4) 1.1953(19) 0.1567(15) 0.036(3) Uani 0.410(18) 1 d D . P A 2
H2B H 0.0401 1.2616 0.1758 0.044 Uiso 0.410(18) 1 calc R U P A 2
C9B C 0.251(3) 1.1273(19) -0.0771(16) 0.038(3) Uani 0.410(18) 1 d D . P A 2
H9B H 0.2272 1.2040 -0.1398 0.046 Uiso 0.410(18) 1 calc R U P A 2
C8B C 0.341(3) 1.0299(15) -0.0906(18) 0.036(3) Uani 0.410(18) 1 d D . P A 2
H8B H 0.3807 1.0396 -0.1608 0.044 Uiso 0.410(18) 1 calc R U P A 2
C7B C 0.376(3) 0.9146(15) 0.0003(14) 0.033(3) Uani 0.410(18) 1 d D . P A 2
C6B C 0.321(4) 0.9021(19) 0.1017(16) 0.031(3) Uani 0.410(18) 1 d D . P A 2
H6B H 0.3453 0.8252 0.1643 0.037 Uiso 0.410(18) 1 calc R U P A 2
C5B C 0.230(4) 1.0039(15) 0.1113(15) 0.030(2) Uani 0.410(18) 1 d D . P A 2
C4B C 0.191(3) 1.1201(15) 0.0248(14) 0.032(2) Uani 0.410(18) 1 d D . P A 2
O3B O 0.477(2) 0.8268(14) -0.0237(15) 0.031(2) Uani 0.410(18) 1 d D . P A 2
C10B C 0.551(3) 0.7167(18) 0.072(2) 0.029(3) Uani 0.410(18) 1 d D . P A 2
H10C H 0.5629 0.7352 0.1368 0.034 Uiso 0.410(18) 1 calc R U P A 2
H10D H 0.6533 0.6799 0.0554 0.034 Uiso 0.410(18) 1 calc R U P A 2
C16B C 0.4775(10) 0.352(6) 0.357(3) 0.025(3) Uani 0.410(18) 1 d D . P A 2
H16C H 0.4390 0.3827 0.4131 0.030 Uiso 0.410(18) 1 calc R U P A 2
H16D H 0.4365 0.2829 0.3705 0.030 Uiso 0.410(18) 1 calc R U P A 2
N2B N 0.506(5) 0.519(6) 0.205(4) 0.026(3) Uani 0.410(18) 1 d . . P A 2
C11B C 0.457(3) 0.630(2) 0.102(4) 0.026(3) Uani 0.410(18) 1 d D . P A 2
C12B C 0.336(3) 0.642(3) 0.039(3) 0.029(3) Uani 0.410(18) 1 d . . P A 2
H12B H 0.3068 0.7089 -0.0323 0.035 Uiso 0.410(18) 1 calc R U P A 2
C13B C 0.258(3) 0.561(3) 0.075(2) 0.029(3) Uani 0.410(18) 1 d . . P A 2
H13B H 0.1800 0.5678 0.0260 0.035 Uiso 0.410(18) 1 calc R U P A 2
C14B C 0.285(4) 0.465(3) 0.183(3) 0.031(3) Uani 0.410(18) 1 d . . P A 2
H14B H 0.2195 0.4149 0.2122 0.037 Uiso 0.410(18) 1 calc R U P A 2
C15B C 0.415(5) 0.451(3) 0.241(2) 0.027(3) Uani 0.410(18) 1 d D . P A 2
C17 C 0.700(3) 0.2407(12) 0.3020(12) 0.028(2) Uani 0.64(5) 1 d D U P A 1
H17A H 0.8118 0.2242 0.3019 0.034 Uiso 0.64(5) 1 calc R U P A 1
H17B H 0.6560 0.2962 0.2243 0.034 Uiso 0.64(5) 1 calc R U P A 1
C18 C 0.661(2) 0.1219(12) 0.334(2) 0.029(2) Uani 0.64(5) 1 d DG U P A 1
C19 C 0.5254(18) 0.1184(17) 0.294(2) 0.031(3) Uani 0.64(5) 1 d G U P A 1
H19 H 0.4543 0.1912 0.2446 0.037 Uiso 0.64(5) 1 calc R U P A 1
C20 C 0.4935(17) 0.009(2) 0.327(2) 0.032(3) Uani 0.64(5) 1 d G U P A 1
H20 H 0.4006 0.0062 0.2997 0.039 Uiso 0.64(5) 1 calc R U P A 1
C21 C 0.597(2) -0.0980(17) 0.3990(19) 0.032(3) Uani 0.64(5) 1 d G U P A 1
H21 H 0.5756 -0.1731 0.4213 0.038 Uiso 0.64(5) 1 calc R U P A 1
C22 C 0.733(3) -0.0945(12) 0.4385(17) 0.035(3) Uani 0.64(5) 1 d G U P A 1
H22 H 0.8044 -0.1673 0.4879 0.041 Uiso 0.64(5) 1 calc R U P A 1
C23 C 0.765(2) 0.0154(14) 0.406(2) 0.033(3) Uani 0.64(5) 1 d G U P A 1
H23 H 0.8581 0.0178 0.4328 0.039 Uiso 0.64(5) 1 calc R U P A 1
C17B C 0.708(4) 0.2453(18) 0.2996(18) 0.028(2) Uani 0.36(5) 1 d D . P A 2
H17C H 0.8207 0.2259 0.3046 0.034 Uiso 0.36(5) 1 calc R U P A 2
H17D H 0.6696 0.3016 0.2211 0.034 Uiso 0.36(5) 1 calc R U P A 2
C18B C 0.662(4) 0.129(2) 0.332(4) 0.029(2) Uani 0.36(5) 1 d DG . P A 2
C19B C 0.532(4) 0.145(3) 0.271(3) 0.031(3) Uani 0.36(5) 1 d G . P A 2
H19B H 0.4785 0.2230 0.2166 0.037 Uiso 0.36(5) 1 calc R U P A 2
C20B C 0.479(3) 0.046(4) 0.290(3) 0.032(3) Uani 0.36(5) 1 d G . P A 2
H20B H 0.3900 0.0567 0.2483 0.039 Uiso 0.36(5) 1 calc R U P A 2
C21B C 0.557(4) -0.068(3) 0.369(3) 0.032(3) Uani 0.36(5) 1 d G . P A 2
H21B H 0.5210 -0.1356 0.3823 0.038 Uiso 0.36(5) 1 calc R U P A 2
C22B C 0.687(5) -0.084(2) 0.430(3) 0.035(3) Uani 0.36(5) 1 d G . P A 2
H22B H 0.7405 -0.1617 0.4845 0.041 Uiso 0.36(5) 1 calc R U P A 2
C23B C 0.740(4) 0.015(3) 0.411(4) 0.033(3) Uani 0.36(5) 1 d G . P A 2
H23B H 0.8291 0.0045 0.4528 0.039 Uiso 0.36(5) 1 calc R U P A 2
C24 C 0.7160(10) 0.2320(8) 0.4923(7) 0.029(2) Uani 1 1 d . . . . .
H24A H 0.7124 0.1477 0.5174 0.035 Uiso 1 1 calc R U . . .
H24B H 0.6577 0.2647 0.5427 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8794(10) 0.2336(8) 0.4990(8) 0.030(2) Uani 1 1 d . . . . .
H25A H 0.9390 0.1964 0.4521 0.036 Uiso 1 1 calc R U . . .
H25B H 0.9242 0.1851 0.5774 0.036 Uiso 1 1 calc R U . . .
C26 C 0.8311(11) 0.4175(9) 0.5711(8) 0.035(2) Uani 1 1 d . . . . .
H26A H 0.8177 0.5041 0.5510 0.041 Uiso 1 1 calc R U . . .
H26B H 0.7311 0.4018 0.5896 0.041 Uiso 1 1 calc R U . . .
C27 C 0.9436(13) 0.3414(10) 0.6741(9) 0.050(3) Uani 1 1 d . . . . .
H27A H 0.9400 0.2573 0.7048 0.074 Uiso 1 1 calc R U . . .
H27B H 0.9165 0.3727 0.7308 0.074 Uiso 1 1 calc R U . . .
H27C H 1.0466 0.3449 0.6532 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2B 2.03(5) . ?
Cu1 N2 2.08(3) . ?
Cu1 N1 2.131(7) . ?
Cu1 Cl1 2.275(3) . ?
Cu1 S1 2.369(2) . ?
Cu1 Cl2 2.374(3) . ?
N1 C16 1.478(10) . ?
N1 C16B 1.478(10) . ?
N1 C24 1.484(11) . ?
N1 C17 1.513(11) . ?
N1 C17B 1.513(11) . ?
S1 C26 1.808(10) . ?
S1 C25 1.813(9) . ?
O1 C1 1.206(11) . ?
O2 C1 1.387(11) . ?
O2 C5 1.403(12) . ?
C1 C2 1.454(14) . ?
C3 C2 1.320(14) . ?
C3 C4 1.430(14) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C9 C8 1.364(15) . ?
C9 C4 1.405(14) . ?
C9 H9 0.9500 . ?
C8 C7 1.408(13) . ?
C8 H8 0.9500 . ?
C7 C6 1.370(13) . ?
C7 O3 1.382(12) . ?
C6 C5 1.388(13) . ?
C6 H6 0.9500 . ?
C5 C4 1.392(12) . ?
O3 C10 1.444(10) . ?
C10 C11 1.495(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C16 C15 1.516(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N2 C11 1.32(4) . ?
N2 C15 1.37(5) . ?
C11 C12 1.40(3) . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.43(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.40(3) . ?
C14 H14 0.9500 . ?
O1B C1B 1.206(11) . ?
O2B C1B 1.387(11) . ?
O2B C5B 1.403(12) . ?
C1B C2B 1.454(14) . ?
C3B C2B 1.320(14) . ?
C3B C4B 1.430(14) . ?
C3B H3B 0.9500 . ?
C2B H2B 0.9500 . ?
C9B C8B 1.364(15) . ?
C9B C4B 1.405(14) . ?
C9B H9B 0.9500 . ?
C8B C7B 1.408(13) . ?
C8B H8B 0.9500 . ?
C7B C6B 1.370(13) . ?
C7B O3B 1.382(12) . ?
C6B C5B 1.388(13) . ?
C6B H6B 0.9500 . ?
C5B C4B 1.392(12) . ?
O3B C10B 1.444(10) . ?
C10B C11B 1.495(15) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C16B C15B 1.516(13) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
N2B C15B 1.30(7) . ?
N2B C11B 1.45(5) . ?
C11B C12B 1.36(4) . ?
C12B C13B 1.33(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.40(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.37(5) . ?
C14B H14B 0.9500 . ?
C17 C18 1.527(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C17B C18B 1.527(10) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.3900 . ?
C18B C23B 1.3900 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24 C25 1.511(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
N2B Cu1 N1 80.8(19) . . ?
N2 Cu1 N1 79.5(13) . . ?
N2B Cu1 Cl1 95.2(16) . . ?
N2 Cu1 Cl1 90.8(11) . . ?
N1 Cu1 Cl1 131.6(2) . . ?
N2B Cu1 S1 167.2(19) . . ?
N2 Cu1 S1 164.3(12) . . ?
N1 Cu1 S1 86.39(19) . . ?
Cl1 Cu1 S1 93.49(9) . . ?
N2B Cu1 Cl2 93.7(12) . . ?
N2 Cu1 Cl2 100.8(8) . . ?
N1 Cu1 Cl2 106.6(2) . . ?
Cl1 Cu1 Cl2 121.80(10) . . ?
S1 Cu1 Cl2 89.68(9) . . ?
C16 N1 C24 106.4(10) . . ?
C16B N1 C24 118.9(13) . . ?
C16 N1 C17 112(2) . . ?
C24 N1 C17 111.6(9) . . ?
C16B N1 C17B 110(3) . . ?
C24 N1 C17B 111.8(13) . . ?
C16 N1 Cu1 104.2(17) . . ?
C16B N1 Cu1 96(3) . . ?
C24 N1 Cu1 109.8(5) . . ?
C17 N1 Cu1 112.0(7) . . ?
C17B N1 Cu1 108.5(9) . . ?
C26 S1 C25 101.3(5) . . ?
C26 S1 Cu1 109.7(3) . . ?
C25 S1 Cu1 96.1(3) . . ?
C1 O2 C5 121.6(14) . . ?
O1 C1 O2 113.6(17) . . ?
O1 C1 C2 128.8(18) . . ?
O2 C1 C2 117.5(15) . . ?
C2 C3 C4 120.3(15) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C2 C1 121.2(16) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C8 C9 C4 118.3(14) . . ?
C8 C9 H9 120.8 . . ?
C4 C9 H9 120.8 . . ?
C9 C8 C7 121.8(15) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C6 C7 O3 124.3(12) . . ?
C6 C7 C8 120.7(14) . . ?
O3 C7 C8 115.0(12) . . ?
C7 C6 C5 117.1(14) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
C6 C5 C4 123.1(14) . . ?
C6 C5 O2 117.6(12) . . ?
C4 C5 O2 118.7(14) . . ?
C5 C4 C9 118.7(14) . . ?
C5 C4 C3 120.1(13) . . ?
C9 C4 C3 121.1(12) . . ?
C7 O3 C10 119.0(13) . . ?
O3 C10 C11 113.4(13) . . ?
O3 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
O3 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N1 C16 C15 103.2(16) . . ?
N1 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
N1 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C11 N2 C15 120(3) . . ?
C11 N2 Cu1 129(3) . . ?
C15 N2 Cu1 110(2) . . ?
N2 C11 C12 124(2) . . ?
N2 C11 C10 116(2) . . ?
C12 C11 C10 120.3(17) . . ?
C13 C12 C11 118.2(16) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 118.4(17) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 119.4(18) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N2 C15 C14 120.4(19) . . ?
N2 C15 C16 119(3) . . ?
C14 C15 C16 121(2) . . ?
C1B O2B C5B 122(2) . . ?
O1B C1B O2B 120(2) . . ?
O1B C1B C2B 124(2) . . ?
O2B C1B C2B 115(2) . . ?
C2B C3B C4B 121(2) . . ?
C2B C3B H3B 119.3 . . ?
C4B C3B H3B 119.3 . . ?
C3B C2B C1B 122(2) . . ?
C3B C2B H2B 118.8 . . ?
C1B C2B H2B 118.8 . . ?
C8B C9B C4B 123.4(19) . . ?
C8B C9B H9B 118.3 . . ?
C4B C9B H9B 118.3 . . ?
C9B C8B C7B 119(2) . . ?
C9B C8B H8B 120.3 . . ?
C7B C8B H8B 120.3 . . ?
C6B C7B O3B 127.2(16) . . ?
C6B C7B C8B 119.7(18) . . ?
O3B C7B C8B 112.8(15) . . ?
C7B C6B C5B 118.6(18) . . ?
C7B C6B H6B 120.7 . . ?
C5B C6B H6B 120.7 . . ?
C6B C5B C4B 124.4(18) . . ?
C6B C5B O2B 115.0(15) . . ?
C4B C5B O2B 120.5(18) . . ?
C5B C4B C9B 114.4(17) . . ?
C5B C4B C3B 116.6(17) . . ?
C9B C4B C3B 128.6(16) . . ?
C7B O3B C10B 115.3(18) . . ?
O3B C10B C11B 110.0(19) . . ?
O3B C10B H10C 109.7 . . ?
C11B C10B H10C 109.7 . . ?
O3B C10B H10D 109.7 . . ?
C11B C10B H10D 109.7 . . ?
H10C C10B H10D 108.2 . . ?
N1 C16B C15B 116(2) . . ?
N1 C16B H16C 108.3 . . ?
C15B C16B H16C 108.3 . . ?
N1 C16B H16D 108.3 . . ?
C15B C16B H16D 108.3 . . ?
H16C C16B H16D 107.4 . . ?
C15B N2B C11B 119(4) . . ?
C15B N2B Cu1 116(4) . . ?
C11B N2B Cu1 124(4) . . ?
C12B C11B N2B 117(3) . . ?
C12B C11B C10B 126(2) . . ?
N2B C11B C10B 118(3) . . ?
C13B C12B C11B 121(2) . . ?
C13B C12B H12B 119.7 . . ?
C11B C12B H12B 119.7 . . ?
C12B C13B C14B 124(3) . . ?
C12B C13B H13B 118.2 . . ?
C14B C13B H13B 118.2 . . ?
C15B C14B C13B 114(3) . . ?
C15B C14B H14B 123.0 . . ?
C13B C14B H14B 123.0 . . ?
N2B C15B C14B 125(3) . . ?
N2B C15B C16B 109(4) . . ?
C14B C15B C16B 126(4) . . ?
N1 C17 C18 116.7(15) . . ?
N1 C17 H17A 108.1 . . ?
C18 C17 H17A 108.1 . . ?
N1 C17 H17B 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 121.9(13) . . ?
C23 C18 C17 118.1(13) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
N1 C17B C18B 111(2) . . ?
N1 C17B H17C 109.4 . . ?
C18B C17B H17C 109.4 . . ?
N1 C17B H17D 109.4 . . ?
C18B C17B H17D 109.4 . . ?
H17C C17B H17D 108.0 . . ?
C19B C18B C23B 120.0 . . ?
C19B C18B C17B 114(3) . . ?
C23B C18B C17B 126(3) . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C18B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C18B C23B H23B 120.0 . . ?
N1 C24 C25 110.6(7) . . ?
N1 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 S1 111.0(6) . . ?
C24 C25 H25A 109.4 . . ?
S1 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
S1 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 S1 113.0(7) . . ?
C27 C26 H26A 109.0 . . ?
S1 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
S1 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_mo_CHEM0690
_database_code_depnum_ccdc_archive 'CCDC 1896525'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H23 Cl2 Cu N3 S'
_chemical_formula_sum            'C20 H23 Cl2 Cu N3 S'
_chemical_formula_weight         471.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1168(14)
_cell_length_b                   13.355(3)
_cell_length_c                   16.904(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.889(5)
_cell_angle_gamma                90
_cell_volume                     2038.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    871
_cell_measurement_theta_min      2.4204
_cell_measurement_theta_max      25.0071

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.446
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            17019
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.411
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4143
_reflns_number_gt                2825
_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       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'XP, VERSION 5'
_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)+(0.0390P)²+9.6816P] 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         4143
_refine_ls_number_parameters     256
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Cu1 Cu 0.33175(6) 0.66434(4) 0.36476(3) 0.02401(18) Uani 1 1 d . . . . .
Cl1 Cl 0.25013(14) 0.71240(10) 0.48806(7) 0.0291(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39081(14) 0.49694(9) 0.35750(8) 0.0316(3) Uani 1 1 d . . . . .
N1 N 0.3600(4) 0.7858(3) 0.2883(2) 0.0257(9) Uani 1 1 d . . . . .
N2 N 0.1350(4) 0.6534(3) 0.2944(2) 0.0257(9) Uani 1 1 d . . . . .
N3 N 0.5428(4) 0.6974(3) 0.4035(2) 0.0259(9) Uani 1 1 d . . . . .
C1 C 0.1243(6) 0.7094(4) 0.2285(3) 0.0287(11) Uani 1 1 d . . . . .
C2 C -0.0054(6) 0.7135(4) 0.1735(3) 0.0349(13) Uani 1 1 d . . . . .
H2 H -0.0100 0.7549 0.1275 0.042 Uiso 1 1 calc R U . . .
C3 C -0.1237(6) 0.6581(4) 0.1863(3) 0.0385(14) Uani 1 1 d . . . . .
H3 H -0.2122 0.6615 0.1495 0.046 Uiso 1 1 calc R U . . .
C4 C -0.1178(6) 0.5951(4) 0.2539(3) 0.0325(12) Uani 1 1 d . . . . .
C5 C 0.0168(5) 0.5947(4) 0.3085(3) 0.0251(11) Uani 1 1 d . . . . .
C6 C 0.0270(5) 0.5329(4) 0.3770(3) 0.0270(11) Uani 1 1 d . . . . .
H6 H 0.1158 0.5314 0.4136 0.032 Uiso 1 1 calc R U . . .
C7 C -0.0908(6) 0.4757(4) 0.3903(3) 0.0347(13) Uani 1 1 d . . . . .
H7 H -0.0824 0.4337 0.4361 0.042 Uiso 1 1 calc R U . . .
C8 C -0.2239(6) 0.4772(4) 0.3380(4) 0.0409(14) Uani 1 1 d . . . . .
H8 H -0.3051 0.4375 0.3491 0.049 Uiso 1 1 calc R U . . .
C9 C -0.2372(6) 0.5352(4) 0.2718(4) 0.0394(14) Uani 1 1 d . . . . .
H9 H -0.3280 0.5358 0.2367 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2610(6) 0.7656(4) 0.2131(3) 0.0292(11) Uani 1 1 d . . . . .
H10A H 0.3150 0.7258 0.1770 0.035 Uiso 1 1 calc R U . . .
H10B H 0.2316 0.8298 0.1862 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6182(5) 0.6614(4) 0.4708(3) 0.0269(11) Uani 1 1 d . . . . .
H11 H 0.5683 0.6219 0.5054 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7680(6) 0.6806(4) 0.4908(3) 0.0344(13) Uani 1 1 d . . . . .
H12 H 0.8208 0.6539 0.5385 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8400(6) 0.7396(4) 0.4403(3) 0.0370(13) Uani 1 1 d . . . . .
H13 H 0.9427 0.7536 0.4528 0.044 Uiso 1 1 calc R U . . .
C14 C 0.7600(6) 0.7771(4) 0.3722(3) 0.0339(13) Uani 1 1 d . . . . .
H14 H 0.8064 0.8189 0.3375 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6119(6) 0.7539(4) 0.3544(3) 0.0290(11) Uani 1 1 d . . . . .
C16 C 0.5181(6) 0.7821(4) 0.2771(3) 0.0355(13) Uani 1 1 d . . . . .
H16A H 0.5494 0.8483 0.2590 0.043 Uiso 1 1 calc R U . . .
H16B H 0.5320 0.7322 0.2354 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3280(6) 0.8859(4) 0.3220(3) 0.0296(11) Uani 1 1 d . . . . .
H17A H 0.3501 0.9387 0.2842 0.035 Uiso 1 1 calc R U . . .
H17B H 0.3949 0.8960 0.3726 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1692(6) 0.8978(4) 0.3378(3) 0.0342(12) Uani 1 1 d D . . . .
H18A H 0.1494 0.8479 0.3783 0.041 Uiso 1 1 calc R U . A 1
H18B H 0.1023 0.8828 0.2880 0.041 Uiso 1 1 calc R U . A 1
S1 S 0.126(3) 1.0213(8) 0.3723(8) 0.0470(12) Uani 0.574(9) 1 d D U P B 1
C19 C 0.1617(13) 1.0051(9) 0.4805(6) 0.058(2) Uani 0.574(9) 1 d D U P B 1
H19A H 0.1089 1.0581 0.5062 0.070 Uiso 0.574(9) 1 calc R U P B 1
H19B H 0.1211 0.9398 0.4946 0.070 Uiso 0.574(9) 1 calc R U P B 1
C20 C 0.3220(17) 1.009(2) 0.5130(9) 0.076(5) Uani 0.574(9) 1 d D U P B 1
H20A H 0.3708 0.9478 0.4984 0.114 Uiso 0.574(9) 1 calc R U P B 1
H20B H 0.3330 1.0150 0.5713 0.114 Uiso 0.574(9) 1 calc R U P B 1
H20C H 0.3677 1.0672 0.4907 0.114 Uiso 0.574(9) 1 calc R U P B 1
S1B S 0.133(4) 1.0238(11) 0.3701(11) 0.0470(12) Uani 0.426(9) 1 d D . P B 2
C19B C 0.2810(17) 1.0519(11) 0.4515(8) 0.058(2) Uani 0.426(9) 1 d D . P B 2
H19C H 0.3777 1.0376 0.4335 0.070 Uiso 0.426(9) 1 calc R U P B 2
H19D H 0.2782 1.1242 0.4641 0.070 Uiso 0.426(9) 1 calc R U P B 2
C20B C 0.270(3) 0.993(3) 0.5255(11) 0.076(5) Uani 0.426(9) 1 d D . P B 2
H20D H 0.2684 0.9217 0.5132 0.114 Uiso 0.426(9) 1 calc R U P B 2
H20E H 0.1785 1.0117 0.5465 0.114 Uiso 0.426(9) 1 calc R U P B 2
H20F H 0.3553 1.0085 0.5656 0.114 Uiso 0.426(9) 1 calc R U P B 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
Cu1 N3 1.995(4) . ?
Cu1 N2 2.017(4) . ?
Cu1 N1 2.113(4) . ?
Cu1 Cl2 2.3067(14) . ?
Cu1 Cl1 2.3949(13) . ?
N1 C10 1.478(6) . ?
N1 C16 1.480(7) . ?
N1 C17 1.497(6) . ?
N2 C1 1.335(6) . ?
N2 C5 1.379(6) . ?
N3 C11 1.335(6) . ?
N3 C15 1.341(6) . ?
C1 C2 1.402(7) . ?
C1 C10 1.508(7) . ?
C2 C3 1.350(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(8) . ?
C3 H3 0.9500 . ?
C4 C9 1.416(8) . ?
C4 C5 1.431(7) . ?
C5 C6 1.414(7) . ?
C6 C7 1.362(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.353(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.385(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.509(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 S1 1.812(5) . ?
C18 S1B 1.812(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
S1 C19 1.827(15) . ?
C19 C20 1.490(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S1B C19B 1.827(16) . ?
C19B C20B 1.490(16) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?

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
N3 Cu1 N2 161.68(16) . . ?
N3 Cu1 N1 80.66(16) . . ?
N2 Cu1 N1 82.43(16) . . ?
N3 Cu1 Cl2 90.59(12) . . ?
N2 Cu1 Cl2 95.37(12) . . ?
N1 Cu1 Cl2 131.52(12) . . ?
N3 Cu1 Cl1 93.20(12) . . ?
N2 Cu1 Cl1 100.08(12) . . ?
N1 Cu1 Cl1 113.92(12) . . ?
Cl2 Cu1 Cl1 114.12(5) . . ?
C10 N1 C16 112.0(4) . . ?
C10 N1 C17 111.2(4) . . ?
C16 N1 C17 108.9(4) . . ?
C10 N1 Cu1 105.9(3) . . ?
C16 N1 Cu1 104.8(3) . . ?
C17 N1 Cu1 114.0(3) . . ?
C1 N2 C5 119.6(4) . . ?
C1 N2 Cu1 114.1(3) . . ?
C5 N2 Cu1 126.3(3) . . ?
C11 N3 C15 119.9(4) . . ?
C11 N3 Cu1 124.1(3) . . ?
C15 N3 Cu1 115.8(3) . . ?
N2 C1 C2 122.3(5) . . ?
N2 C1 C10 117.1(4) . . ?
C2 C1 C10 120.6(5) . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C9 124.3(5) . . ?
C3 C4 C5 117.3(5) . . ?
C9 C4 C5 118.4(5) . . ?
N2 C5 C6 120.5(4) . . ?
N2 C5 C4 120.5(5) . . ?
C6 C5 C4 119.0(4) . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.4(5) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C4 121.1(5) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
N1 C10 C1 111.4(4) . . ?
N1 C10 H10A 109.4 . . ?
C1 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C1 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N3 C11 C12 121.1(5) . . ?
N3 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 121.4(5) . . ?
N3 C15 C16 114.7(4) . . ?
C14 C15 C16 123.7(5) . . ?
N1 C16 C15 110.1(4) . . ?
N1 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
N1 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
N1 C17 C18 113.7(4) . . ?
N1 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N1 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 S1 114.2(10) . . ?
C17 C18 S1B 111.5(13) . . ?
C17 C18 H18A 108.7 . . ?
S1 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
S1 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 S1 C19 101.4(6) . . ?
C20 C19 S1 113.5(12) . . ?
C20 C19 H19A 108.9 . . ?
S1 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
S1 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 S1B C19B 105.9(8) . . ?
C20B C19B S1B 113.4(13) . . ?
C20B C19B H19C 108.9 . . ?
S1B C19B H19C 108.9 . . ?
C20B C19B H19D 108.9 . . ?
S1B C19B H19D 108.9 . . ?
H19C C19B H19D 107.7 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.129

