# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1585077'
loop_
_audit_author_name
_audit_author_address
'SANCHARI, DEBASIS DASGUPTA,DAS' 'University of Calcutta'
_audit_update_record             
;
2017-11-11 deposited with the CCDC.	2019-10-14 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 H36 Cl Cu2 N4 O7, Cl O4'
_chemical_formula_sum            'C20 H36 Cl2 Cu2 N4 O11'
_chemical_formula_weight         706.51

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

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

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

_cell_length_a                   8.562(2)
_cell_length_b                   26.558(6)
_cell_length_c                   13.380(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.261(3)
_cell_angle_gamma                90
_cell_volume                     3034.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1287
_cell_measurement_theta_min      1.15
_cell_measurement_theta_max      24.10

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.635
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   'BRUKER SADABS'

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20613
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.708
_diffrn_reflns_theta_max         25.798
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5558
_reflns_number_gt                3881
_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       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.3 (Farrugia, 2012)'

_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)+(0.0641P)²+2.2600P] 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         5558
_refine_ls_number_parameters     420
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.078
_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 0.47437(7) 0.25441(2) 0.48559(4) 0.03894(18) Uani 1 1 d . . . . .
Cu2 Cu 0.67381(7) 0.34480(2) 0.52098(4) 0.04116(19) Uani 1 1 d . . . . .
O1 O 0.4711(3) 0.32687(11) 0.4551(2) 0.0374(7) Uani 1 1 d . . . . .
O2 O 0.6611(4) 0.27620(12) 0.5559(2) 0.0491(9) Uani 1 1 d . . . . .
H2 H 0.7128 0.2545 0.5795 0.074 Uiso 1 1 d . U . . .
N1 N 0.2873(4) 0.24445(13) 0.3997(3) 0.0399(9) Uani 1 1 d . . . . .
N2 N 0.4799(5) 0.17896(15) 0.5031(3) 0.0467(10) Uani 1 1 d . . . . .
N3 N 0.6503(4) 0.41291(14) 0.4776(3) 0.0403(9) Uani 1 1 d . . . . .
N4 N 0.8817(5) 0.36590(15) 0.5888(3) 0.0467(10) Uani 1 1 d D . . . .
C1 C 0.3822(5) 0.35251(16) 0.3888(3) 0.0343(10) Uani 1 1 d . . . . .
C2 C 0.2514(5) 0.32955(16) 0.3359(3) 0.0336(10) Uani 1 1 d . . . . .
C3 C 0.1524(5) 0.35870(18) 0.2715(3) 0.0421(11) Uani 1 1 d . . . . .
H3 H 0.0670 0.3430 0.2375 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1744(6) 0.40966(17) 0.2555(3) 0.0428(11) Uani 1 1 d . . . . .
C5 C 0.0557(7) 0.4403(2) 0.1892(4) 0.0597(15) Uani 1 1 d . . . . .
C6 C 0.024(4) 0.4175(10) 0.0869(17) 0.091(8) Uani 0.51(3) 1 d D U P A 1
H6A H 0.0002 0.3824 0.0934 0.137 Uiso 0.51(3) 1 calc R U P A 1
H6B H -0.0624 0.4344 0.0520 0.137 Uiso 0.51(3) 1 calc R U P A 1
H6C H 0.1157 0.4211 0.0499 0.137 Uiso 0.51(3) 1 calc R U P A 1
C7 C -0.109(2) 0.4378(10) 0.237(2) 0.106(10) Uani 0.51(3) 1 d D . P A 1
H7A H -0.1398 0.4032 0.2435 0.159 Uiso 0.51(3) 1 calc R U P A 1
H7B H -0.0993 0.4531 0.3027 0.159 Uiso 0.51(3) 1 calc R U P A 1
H7C H -0.1861 0.4555 0.1954 0.159 Uiso 0.51(3) 1 calc R U P A 1
C8 C 0.094(3) 0.4942(6) 0.183(2) 0.103(9) Uani 0.51(3) 1 d D U P A 1
H8A H 0.1129 0.5077 0.2493 0.154 Uiso 0.51(3) 1 calc R U P A 1
H8B H 0.1853 0.4984 0.1467 0.154 Uiso 0.51(3) 1 calc R U P A 1
H8C H 0.0072 0.5117 0.1488 0.154 Uiso 0.51(3) 1 calc R U P A 1
C6A C -0.042(3) 0.4090(9) 0.118(2) 0.100(11) Uani 0.49(3) 1 d D . P A 2
H6D H 0.0237 0.3894 0.0786 0.150 Uiso 0.49(3) 1 calc R U P A 2
H6E H -0.1060 0.3870 0.1552 0.150 Uiso 0.49(3) 1 calc R U P A 2
H6F H -0.1084 0.4303 0.0756 0.150 Uiso 0.49(3) 1 calc R U P A 2
C7A C -0.029(4) 0.4722(15) 0.2548(15) 0.136(15) Uani 0.49(3) 1 d D . P A 2
H7D H 0.0444 0.4911 0.2978 0.203 Uiso 0.49(3) 1 calc R U P A 2
H7E H -0.0947 0.4950 0.2151 0.203 Uiso 0.49(3) 1 calc R U P A 2
H7F H -0.0923 0.4517 0.2947 0.203 Uiso 0.49(3) 1 calc R U P A 2
C8A C 0.157(3) 0.4764(11) 0.123(2) 0.119(11) Uani 0.49(3) 1 d D U P A 2
H8D H 0.2145 0.4563 0.0784 0.179 Uiso 0.49(3) 1 calc R U P A 2
H8E H 0.0882 0.4988 0.0841 0.179 Uiso 0.49(3) 1 calc R U P A 2
H8F H 0.2288 0.4957 0.1659 0.179 Uiso 0.49(3) 1 calc R U P A 2
C9 C 0.3052(6) 0.43066(17) 0.3056(3) 0.0434(11) Uani 1 1 d . . . . .
H9 H 0.3252 0.4646 0.2953 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4092(5) 0.40385(16) 0.3707(3) 0.0368(10) Uani 1 1 d . . . . .
C11 C 0.5416(5) 0.43141(17) 0.4170(3) 0.0435(12) Uani 1 1 d . . . . .
H11 H 0.5486 0.4654 0.4014 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7753(6) 0.44536(18) 0.5220(4) 0.0523(13) Uani 1 1 d . . . . .
H12A H 0.7466 0.4590 0.5853 0.063 Uiso 1 1 calc R U . . .
H12B H 0.7942 0.4732 0.4774 0.063 Uiso 1 1 calc R U . . .
C13 C 0.9208(6) 0.41266(19) 0.5378(4) 0.0561(14) Uani 1 1 d . . . . .
H13A H 0.9608 0.4048 0.4737 0.067 Uiso 1 1 calc R U . . .
H13B H 1.0015 0.4307 0.5780 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8647(7) 0.3740(2) 0.6969(4) 0.0613(15) Uani 1 1 d . . . . .
H14A H 0.8392 0.3426 0.7275 0.092 Uiso 1 1 calc R U . . .
H14B H 0.9612 0.3866 0.7282 0.092 Uiso 1 1 calc R U . . .
H14C H 0.7825 0.3979 0.7050 0.092 Uiso 1 1 calc R U . . .
C15 C 1.0093(6) 0.3288(2) 0.5786(4) 0.0630(15) Uani 1 1 d . . . . .
H15A H 0.9848 0.2981 0.6118 0.095 Uiso 1 1 calc R U . . .
H15B H 1.0198 0.3222 0.5089 0.095 Uiso 1 1 calc R U . . .
H15C H 1.1059 0.3422 0.6085 0.095 Uiso 1 1 calc R U . . .
C16 C 0.2147(5) 0.27655(17) 0.3427(3) 0.0407(11) Uani 1 1 d . . . . .
H16 H 0.1301 0.2648 0.3016 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2407(7) 0.1915(2) 0.3939(5) 0.0597(18) Uani 1 1 d D . . . .
H17A H 0.1273 0.1889 0.3883 0.072 Uiso 0.455(18) 1 calc R U P B 1
H17B H 0.2800 0.1761 0.3350 0.072 Uiso 0.455(18) 1 calc R U P B 1
H17C H 0.189(15) 0.190(5) 0.430(9) 0.072 Uiso 0.545(18) 1 d . U P B 2
H17D H 0.154(12) 0.187(4) 0.351(8) 0.072 Uiso 0.545(18) 1 d . U P B 2
C18 C 0.3033(16) 0.1655(4) 0.4830(11) 0.051(4) Uani 0.455(18) 1 d D . P B 1
H18A H 0.2915 0.1294 0.4739 0.061 Uiso 0.455(18) 1 calc R U P B 1
H18B H 0.2464 0.1755 0.5398 0.061 Uiso 0.455(18) 1 calc R U P B 1
C19 C 0.517(3) 0.1574(6) 0.598(2) 0.099(9) Uani 0.455(18) 1 d D U P B 1
H19A H 0.4464 0.1698 0.6442 0.148 Uiso 0.455(18) 1 calc R U P B 1
H19B H 0.5076 0.1214 0.5927 0.148 Uiso 0.455(18) 1 calc R U P B 1
H19C H 0.6226 0.1661 0.6204 0.148 Uiso 0.455(18) 1 calc R U P B 1
C20 C 0.587(3) 0.1596(5) 0.4360(16) 0.095(7) Uani 0.455(18) 1 d D U P B 1
H20A H 0.5640 0.1738 0.3706 0.143 Uiso 0.455(18) 1 calc R U P B 1
H20B H 0.6920 0.1683 0.4599 0.143 Uiso 0.455(18) 1 calc R U P B 1
H20C H 0.5771 0.1236 0.4322 0.143 Uiso 0.455(18) 1 calc R U P B 1
C18A C 0.3747(16) 0.1604(3) 0.4198(14) 0.074(6) Uani 0.545(18) 1 d D . P B 2
H18C H 0.4341 0.1570 0.3612 0.088 Uiso 0.545(18) 1 calc R U P B 2
H18D H 0.3385 0.1271 0.4369 0.088 Uiso 0.545(18) 1 calc R U P B 2
C19A C 0.454(3) 0.1685(6) 0.6070(19) 0.123(10) Uani 0.545(18) 1 d D U P B 2
H19D H 0.5352 0.1838 0.6498 0.184 Uiso 0.545(18) 1 calc R U P B 2
H19E H 0.3541 0.1819 0.6222 0.184 Uiso 0.545(18) 1 calc R U P B 2
H19F H 0.4547 0.1327 0.6178 0.184 Uiso 0.545(18) 1 calc R U P B 2
C20A C 0.629(2) 0.1520(5) 0.4797(18) 0.143(9) Uani 0.545(18) 1 d D U P B 2
H20D H 0.6494 0.1582 0.4112 0.215 Uiso 0.545(18) 1 calc R U P B 2
H20E H 0.7147 0.1642 0.5232 0.215 Uiso 0.545(18) 1 calc R U P B 2
H20F H 0.6166 0.1165 0.4898 0.215 Uiso 0.545(18) 1 calc R U P B 2
Cl1 Cl 0.38758(16) 0.42412(5) 0.69217(10) 0.0563(4) Uani 1 1 d . . . . .
O3 O 0.4523(6) 0.37588(15) 0.6724(3) 0.0905(14) Uani 1 1 d . . . . .
O4 O 0.3200(6) 0.44556(19) 0.6017(4) 0.1043(16) Uani 1 1 d . . . . .
O5 O 0.5085(6) 0.45539(18) 0.7294(4) 0.1127(18) Uani 1 1 d . . . . .
O6 O 0.2723(6) 0.41828(19) 0.7604(4) 0.1080(17) Uani 1 1 d . . . . .
Cl2 Cl 0.78011(15) 0.27350(5) 0.31054(10) 0.0525(3) Uani 1 1 d . . . . .
O7 O 0.6197(4) 0.25698(15) 0.3027(3) 0.0676(11) Uani 1 1 d . . . . .
O8 O 0.8720(5) 0.23873(17) 0.3718(4) 0.0839(13) Uani 1 1 d . . . . .
O9 O 0.8397(4) 0.27589(16) 0.2127(3) 0.0708(12) Uani 1 1 d . . . . .
O10 O 0.7912(4) 0.32256(14) 0.3540(3) 0.0641(11) Uani 1 1 d . . . . .
O1W O 0.3549(5) 0.27207(17) 0.6509(3) 0.0737(12) Uani 1 1 d D . . . .
H1A H 0.446(5) 0.260(3) 0.676(5) 0.111 Uiso 1 1 d D U . . .
H1B H 0.359(8) 0.3047(8) 0.646(5) 0.111 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.885(3) . ?
Cu1 N1 1.920(4) . ?
Cu1 O1 1.967(3) . ?
Cu1 N2 2.018(4) . ?
Cu1 Cu2 2.9634(9) . ?
Cu2 O2 1.886(3) . ?
Cu2 N3 1.906(4) . ?
Cu2 O1 1.947(3) . ?
Cu2 N4 2.017(4) . ?
O1 C1 1.314(5) . ?
O2 H2 0.7792 . ?
N1 C16 1.274(6) . ?
N1 C17 1.463(7) . ?
N2 C19 1.40(3) . ?
N2 C20 1.43(2) . ?
N2 C19A 1.45(2) . ?
N2 C18A 1.465(11) . ?
N2 C20A 1.51(2) . ?
N2 C18 1.557(12) . ?
N3 C11 1.286(5) . ?
N3 C12 1.465(5) . ?
N4 C13 1.468(6) . ?
N4 C14 1.479(6) . ?
N4 C15 1.485(6) . ?
C1 C10 1.407(6) . ?
C1 C2 1.418(6) . ?
C2 C3 1.397(6) . ?
C2 C16 1.447(6) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 C9 1.379(6) . ?
C4 C5 1.533(6) . ?
C5 C7A 1.451(18) . ?
C5 C8 1.471(16) . ?
C5 C6A 1.47(2) . ?
C5 C6 1.50(2) . ?
C5 C7 1.593(17) . ?
C5 C8A 1.61(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6A H6D 0.9600 . ?
C6A H6E 0.9600 . ?
C6A H6F 0.9600 . ?
C7A H7D 0.9600 . ?
C7A H7E 0.9600 . ?
C7A H7F 0.9600 . ?
C8A H8D 0.9600 . ?
C8A H8E 0.9600 . ?
C8A H8F 0.9600 . ?
C9 C10 1.395(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.449(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.521(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C17 C18A 1.434(12) . ?
C17 C18 1.445(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.69(11) . ?
C17 H17D 0.91(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
Cl1 O5 1.391(4) . ?
Cl1 O6 1.402(4) . ?
Cl1 O4 1.421(4) . ?
Cl1 O3 1.429(4) . ?
Cl2 O10 1.427(4) . ?
Cl2 O8 1.431(4) . ?
Cl2 O7 1.438(4) . ?
Cl2 O9 1.442(4) . ?
O1W H1A 0.88(2) . ?
O1W H1B 0.87(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N1 168.68(14) . . ?
O2 Cu1 O1 78.58(12) . . ?
N1 Cu1 O1 90.68(13) . . ?
O2 Cu1 N2 103.61(15) . . ?
N1 Cu1 N2 86.78(16) . . ?
O1 Cu1 N2 174.62(14) . . ?
O2 Cu1 Cu2 38.21(9) . . ?
N1 Cu1 Cu2 130.75(11) . . ?
O1 Cu1 Cu2 40.54(8) . . ?
N2 Cu1 Cu2 141.05(12) . . ?
O2 Cu2 N3 170.25(15) . . ?
O2 Cu2 O1 79.05(13) . . ?
N3 Cu2 O1 91.34(14) . . ?
O2 Cu2 N4 102.83(15) . . ?
N3 Cu2 N4 86.75(16) . . ?
O1 Cu2 N4 178.02(14) . . ?
O2 Cu2 Cu1 38.18(9) . . ?
N3 Cu2 Cu1 132.33(11) . . ?
O1 Cu2 Cu1 41.04(8) . . ?
N4 Cu2 Cu1 140.88(12) . . ?
C1 O1 Cu2 129.1(3) . . ?
C1 O1 Cu1 130.2(3) . . ?
Cu2 O1 Cu1 98.42(12) . . ?
Cu1 O2 Cu2 103.61(14) . . ?
Cu1 O2 H2 114.2 . . ?
Cu2 O2 H2 140.7 . . ?
C16 N1 C17 119.6(4) . . ?
C16 N1 Cu1 127.9(3) . . ?
C17 N1 Cu1 112.1(3) . . ?
C19 N2 C20 107.8(12) . . ?
C19A N2 C18A 122.3(11) . . ?
C19A N2 C20A 107.4(12) . . ?
C18A N2 C20A 99.4(9) . . ?
C19 N2 C18 102.4(10) . . ?
C20 N2 C18 118.0(9) . . ?
C19 N2 Cu1 120.8(7) . . ?
C20 N2 Cu1 107.2(6) . . ?
C19A N2 Cu1 107.3(8) . . ?
C18A N2 Cu1 103.7(4) . . ?
C20A N2 Cu1 117.3(6) . . ?
C18 N2 Cu1 101.2(5) . . ?
C11 N3 C12 120.2(4) . . ?
C11 N3 Cu2 127.6(3) . . ?
C12 N3 Cu2 112.2(3) . . ?
C13 N4 C14 112.0(4) . . ?
C13 N4 C15 108.9(4) . . ?
C14 N4 C15 108.2(4) . . ?
C13 N4 Cu2 104.5(3) . . ?
C14 N4 Cu2 109.4(3) . . ?
C15 N4 Cu2 113.9(3) . . ?
O1 C1 C10 121.6(4) . . ?
O1 C1 C2 120.7(4) . . ?
C10 C1 C2 117.7(4) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 C16 117.0(4) . . ?
C1 C2 C16 123.7(4) . . ?
C4 C3 C2 123.6(4) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C9 C4 C3 115.8(4) . . ?
C9 C4 C5 123.1(4) . . ?
C3 C4 C5 121.1(4) . . ?
C7A C5 C6A 115.6(12) . . ?
C8 C5 C6 111.4(11) . . ?
C7A C5 C4 107.4(9) . . ?
C8 C5 C4 114.2(8) . . ?
C6A C5 C4 113.2(11) . . ?
C6 C5 C4 112.3(11) . . ?
C8 C5 C7 105.6(9) . . ?
C6 C5 C7 104.4(10) . . ?
C4 C5 C7 108.1(7) . . ?
C7A C5 C8A 107.5(11) . . ?
C6A C5 C8A 106.6(10) . . ?
C4 C5 C8A 106.0(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6A H6D 109.5 . . ?
C5 C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
C5 C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C5 C7A H7D 109.5 . . ?
C5 C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
C5 C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?
C5 C8A H8D 109.5 . . ?
C5 C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C5 C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C4 C9 C10 123.7(4) . . ?
C4 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C9 C10 C1 119.8(4) . . ?
C9 C10 C11 116.9(4) . . ?
C1 C10 C11 123.3(4) . . ?
N3 C11 C10 125.7(4) . . ?
N3 C11 H11 117.2 . . ?
C10 C11 H11 117.2 . . ?
N3 C12 C13 106.7(4) . . ?
N3 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
N3 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
N4 C13 C12 109.6(4) . . ?
N4 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
N4 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C2 126.2(4) . . ?
N1 C16 H16 116.9 . . ?
C2 C16 H16 116.9 . . ?
C18A C17 N1 109.2(6) . . ?
C18 C17 N1 109.4(6) . . ?
C18 C17 H17A 109.8 . . ?
N1 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
N1 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C18A C17 H17C 110(10) . . ?
N1 C17 H17C 102(10) . . ?
C18A C17 H17D 133(7) . . ?
N1 C17 H17D 111(7) . . ?
H17C C17 H17D 84(10) . . ?
C17 C18 N2 109.2(8) . . ?
C17 C18 H18A 109.8 . . ?
N2 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
N2 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18A N2 115.3(9) . . ?
C17 C18A H18C 108.5 . . ?
N2 C18A H18C 108.5 . . ?
C17 C18A H18D 108.5 . . ?
N2 C18A H18D 108.5 . . ?
H18C C18A H18D 107.5 . . ?
N2 C19A H19D 109.5 . . ?
N2 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
N2 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
N2 C20A H20D 109.5 . . ?
N2 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
N2 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O5 Cl1 O6 112.0(4) . . ?
O5 Cl1 O4 108.1(3) . . ?
O6 Cl1 O4 109.7(3) . . ?
O5 Cl1 O3 108.2(3) . . ?
O6 Cl1 O3 108.9(3) . . ?
O4 Cl1 O3 109.9(3) . . ?
O10 Cl2 O8 109.8(3) . . ?
O10 Cl2 O7 110.0(2) . . ?
O8 Cl2 O7 109.1(3) . . ?
O10 Cl2 O9 108.2(2) . . ?
O8 Cl2 O9 109.4(3) . . ?
O7 Cl2 O9 110.4(2) . . ?
H1A O1W H1B 110(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 O2 Cu2 14.2(9) . . . . ?
O1 Cu1 O2 Cu2 -4.53(15) . . . . ?
N2 Cu1 O2 Cu2 170.44(16) . . . . ?
O1 Cu2 O2 Cu1 4.57(15) . . . . ?
N4 Cu2 O2 Cu1 -176.04(16) . . . . ?
Cu2 O1 C1 C10 -13.9(6) . . . . ?
Cu1 O1 C1 C10 -173.0(3) . . . . ?
Cu2 O1 C1 C2 168.7(3) . . . . ?
Cu1 O1 C1 C2 9.6(6) . . . . ?
O1 C1 C2 C3 175.3(4) . . . . ?
C10 C1 C2 C3 -2.3(6) . . . . ?
O1 C1 C2 C16 -6.1(7) . . . . ?
C10 C1 C2 C16 176.3(4) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C16 C2 C3 C4 -178.6(4) . . . . ?
C2 C3 C4 C9 1.8(7) . . . . ?
C2 C3 C4 C5 -176.0(5) . . . . ?
C9 C4 C5 C7A -70(2) . . . . ?
C3 C4 C5 C7A 107(2) . . . . ?
C9 C4 C5 C8 0.3(17) . . . . ?
C3 C4 C5 C8 177.9(16) . . . . ?
C9 C4 C5 C6A 160.9(15) . . . . ?
C3 C4 C5 C6A -21.5(16) . . . . ?
C9 C4 C5 C6 128.4(14) . . . . ?
C3 C4 C5 C6 -54.0(14) . . . . ?
C9 C4 C5 C7 -117.0(15) . . . . ?
C3 C4 C5 C7 60.7(15) . . . . ?
C9 C4 C5 C8A 44.4(17) . . . . ?
C3 C4 C5 C8A -138.0(16) . . . . ?
C3 C4 C9 C10 -1.6(7) . . . . ?
C5 C4 C9 C10 176.1(5) . . . . ?
C4 C9 C10 C1 -0.5(7) . . . . ?
C4 C9 C10 C11 179.7(4) . . . . ?
O1 C1 C10 C9 -175.1(4) . . . . ?
C2 C1 C10 C9 2.5(6) . . . . ?
O1 C1 C10 C11 4.7(7) . . . . ?
C2 C1 C10 C11 -177.7(4) . . . . ?
C12 N3 C11 C10 -177.9(4) . . . . ?
Cu2 N3 C11 C10 2.1(7) . . . . ?
C9 C10 C11 N3 -179.0(5) . . . . ?
C1 C10 C11 N3 1.2(8) . . . . ?
C11 N3 C12 C13 -148.9(4) . . . . ?
Cu2 N3 C12 C13 31.1(5) . . . . ?
C14 N4 C13 C12 -76.0(5) . . . . ?
C15 N4 C13 C12 164.3(4) . . . . ?
Cu2 N4 C13 C12 42.3(5) . . . . ?
N3 C12 C13 N4 -49.1(5) . . . . ?
C17 N1 C16 C2 -176.8(5) . . . . ?
Cu1 N1 C16 C2 -5.1(7) . . . . ?
C3 C2 C16 N1 -177.3(5) . . . . ?
C1 C2 C16 N1 4.1(7) . . . . ?
C16 N1 C17 C18A 150.2(10) . . . . ?
Cu1 N1 C17 C18A -22.7(10) . . . . ?
C16 N1 C17 C18 -162.7(9) . . . . ?
Cu1 N1 C17 C18 24.5(9) . . . . ?
N1 C17 C18 N2 -47.9(12) . . . . ?
C19 N2 C18 C17 171.9(14) . . . . ?
C20 N2 C18 C17 -70.0(15) . . . . ?
Cu1 N2 C18 C17 46.5(11) . . . . ?
N1 C17 C18A N2 40.1(16) . . . . ?
C19A N2 C18A C17 85.2(19) . . . . ?
C20A N2 C18A C17 -157.2(15) . . . . ?
Cu1 N2 C18A C17 -35.9(15) . . . . ?

_refine_diff_density_max         0.957
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.085

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1585079'
loop_
_audit_author_name
_audit_author_address
'SANCHARI, DEBASIS DASGUPTA,DAS' 'University of Calcutta'
_audit_update_record             
;
2017-11-11 deposited with the CCDC.	2019-10-14 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         'C21 H31 Cl Cu2 N6 O5 S2'
_chemical_formula_sum            'C21 H31 Cl Cu2 N6 O5 S2'
_chemical_formula_weight         674.17

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   16.350(2)
_cell_length_b                   22.735(4)
_cell_length_c                   9.2574(13)
_cell_angle_alpha                90
_cell_angle_beta                 124.421(4)
_cell_angle_gamma                90
_cell_volume                     2838.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2306
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      26.65

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17364
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.756
_diffrn_reflns_theta_max         27.215
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3136
_reflns_number_gt                2448
_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       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.3 (Farrugia, 2012)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+5.4300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3136
_refine_ls_number_parameters     172
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.066
_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
Cu Cu 0.06201(5) 0.19809(2) 0.66301(9) 0.04204(19) Uani 1 1 d . . . . .
S1 S -0.17478(15) 0.05846(8) 0.3359(3) 0.0825(6) Uani 1 1 d . . . . .
C13 C -0.1014(4) 0.1098(2) 0.4615(8) 0.0508(14) Uani 1 1 d . . . . .
N3 N -0.0505(3) 0.14729(19) 0.5492(7) 0.0549(11) Uani 1 1 d . . . . .
O1 O 0.0000 0.2484(2) 0.7500 0.0445(12) Uani 1 2 d S T P . .
N1 N 0.1654(3) 0.2558(2) 0.7451(6) 0.0482(10) Uani 1 1 d . . . . .
N2 N 0.1566(3) 0.1443(2) 0.6472(6) 0.0536(12) Uani 1 1 d D . . . .
C1 C 0.0000 0.3059(3) 0.7500 0.0402(15) Uani 1 2 d S T P . .
C2 C 0.0729(4) 0.3380(2) 0.7471(7) 0.0447(11) Uani 1 1 d . . . . .
C3 C 0.0719(5) 0.3994(2) 0.7486(8) 0.0591(14) Uani 1 1 d . . . . .
H3 H 0.1214 0.4197 0.7488 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0000 0.4316(3) 0.7500 0.063(2) Uani 1 2 d S T P . .
C5 C 0.0000 0.4988(5) 0.7500 0.111(5) Uani 1 2 d DS T P . .
H5 H 0.0032 0.5066 0.6492 0.134 Uiso 0.5 1 calc R U P . .
C6 C -0.0937(11) 0.5262(8) 0.692(3) 0.093(5) Uiso 0.5 1 d D . P . .
H6A H -0.1469 0.5034 0.5985 0.140 Uiso 0.5 1 calc R U P . .
H6B H -0.1009 0.5282 0.7875 0.140 Uiso 0.5 1 calc R U P . .
H6C H -0.0954 0.5652 0.6504 0.140 Uiso 0.5 1 calc R U P . .
C7 C 0.0915(11) 0.5229(7) 0.887(2) 0.072(4) Uiso 0.5 1 d . . P . .
H71 H 0.1448 0.4985 0.9059 0.109 Uiso 0.5 1 calc R U P . .
H72 H 0.0988 0.5617 0.8548 0.109 Uiso 0.5 1 calc R U P . .
H73 H 0.0933 0.5247 0.9919 0.109 Uiso 0.5 1 calc R U P . .
C8 C 0.1545(4) 0.3110(2) 0.7538(8) 0.0492(12) Uani 1 1 d . . . . .
H8 H 0.2032 0.3357 0.7654 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2536(5) 0.2348(3) 0.7565(11) 0.070(2) Uani 1 1 d . . . . .
H9A H 0.3036 0.2221 0.8749 0.084 Uiso 0.720(12) 1 calc R U P A 1
H9B H 0.2813 0.2661 0.7254 0.084 Uiso 0.720(12) 1 calc R U P A 1
H9C H 0.2495 0.2459 0.6514 0.084 Uiso 0.280(12) 1 calc R U P A 2
H9D H 0.3123 0.2530 0.8560 0.084 Uiso 0.280(12) 1 calc R U P A 2
C10 C 0.2223(7) 0.1844(4) 0.6318(14) 0.069(3) Uani 0.720(12) 1 d D . P A 1
H10A H 0.1877 0.1993 0.5129 0.083 Uiso 0.720(12) 1 calc R U P A 1
H10B H 0.2804 0.1631 0.6571 0.083 Uiso 0.720(12) 1 calc R U P A 1
C11 C 0.2041(7) 0.1043(4) 0.7896(14) 0.077(3) Uani 0.720(12) 1 d D . P A 1
H11A H 0.1550 0.0804 0.7876 0.115 Uiso 0.720(12) 1 calc R U P A 1
H11B H 0.2484 0.0796 0.7798 0.115 Uiso 0.720(12) 1 calc R U P A 1
H11C H 0.2409 0.1258 0.8976 0.115 Uiso 0.720(12) 1 calc R U P A 1
C12 C 0.1056(8) 0.1070(5) 0.4793(14) 0.081(3) Uani 0.720(12) 1 d . . P A 1
H12A H 0.0723 0.1324 0.3789 0.121 Uiso 0.720(12) 1 calc R U P A 1
H12B H 0.1544 0.0841 0.4778 0.121 Uiso 0.720(12) 1 calc R U P A 1
H12C H 0.0582 0.0813 0.4765 0.121 Uiso 0.720(12) 1 calc R U P A 1
C10B C 0.2608 0.1763 0.7745 0.056 Uiso 0.2796 1 d D . P A 2
H10C H 0.2867 0.1658 0.8946 0.067 Uiso 0.2796 1 d . U P A 2
H10D H 0.3073 0.1623 0.7487 0.067 Uiso 0.2796 1 d . U P A 2
C11B C 0.1697 0.0882 0.7470 0.061 Uiso 0.2796 1 d D . P A 2
H11D H 0.1816 0.0980 0.8582 0.091 Uiso 0.2796 1 d . U P A 2
H11E H 0.1109 0.0647 0.6810 0.091 Uiso 0.2796 1 d . U P A 2
H11F H 0.2252 0.0666 0.7651 0.091 Uiso 0.2796 1 d . U P A 2
C12B C 0.1389 0.1390 0.4874 0.069 Uiso 0.2796 1 d . . P A 2
H12D H 0.1318 0.1774 0.4383 0.104 Uiso 0.2796 1 d . U P A 2
H12E H 0.1934 0.1189 0.4969 0.104 Uiso 0.2796 1 d . U P A 2
H12F H 0.0790 0.1170 0.4128 0.104 Uiso 0.2796 1 d . U P A 2
Cl1 Cl 0.0000 0.28295(10) 0.2500 0.0598(5) Uani 1 2 d S T P . .
O2 O -0.0225(3) 0.2469(2) 0.3494(7) 0.0830(15) Uani 1 1 d . . . . .
O3 O 0.0827(5) 0.3176(2) 0.3669(8) 0.0989(19) 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
Cu N3 1.907(4) . ?
Cu N1 1.924(4) . ?
Cu O1 1.978(3) . ?
Cu N2 2.041(5) . ?
S1 C13 1.606(6) . ?
C13 N3 1.146(7) . ?
O1 C1 1.306(8) . ?
O1 Cu 1.977(3) 2_556 ?
N1 C8 1.278(6) . ?
N1 C9 1.464(7) . ?
N2 C12B 1.342(5) . ?
N2 C11 1.418(10) . ?
N2 C10 1.475(9) . ?
N2 C11B 1.517(5) . ?
N2 C12 1.537(11) . ?
N2 C10B 1.596(5) . ?
C1 C2 1.411(6) . ?
C1 C2 1.411(6) 2_556 ?
C2 C3 1.397(7) . ?
C2 C8 1.438(7) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C3 1.390(7) 2_556 ?
C4 C5 1.529(13) . ?
C5 C7 1.414(16) . ?
C5 C6 1.446(14) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H71 0.9600 . ?
C7 H72 0.9600 . ?
C7 H73 0.9600 . ?
C8 H8 0.9300 . ?
C9 C10B 1.338(7) . ?
C9 C10 1.496(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
Cl1 O3 1.401(5) 2 ?
Cl1 O3 1.401(5) . ?
Cl1 O2 1.427(5) . ?
Cl1 O2 1.427(5) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu N1 171.4(2) . . ?
N3 Cu O1 91.10(16) . . ?
N1 Cu O1 89.02(15) . . ?
N3 Cu N2 97.54(19) . . ?
N1 Cu N2 84.49(19) . . ?
O1 Cu N2 163.73(15) . . ?
N3 C13 S1 178.7(6) . . ?
C13 N3 Cu 158.3(5) . . ?
C1 O1 Cu 125.38(11) . 2_556 ?
C1 O1 Cu 125.38(11) . . ?
Cu O1 Cu 109.2(2) 2_556 . ?
C8 N1 C9 118.8(5) . . ?
C8 N1 Cu 124.9(4) . . ?
C9 N1 Cu 114.6(4) . . ?
C11 N2 C10 116.2(7) . . ?
C12B N2 C11B 117.6(3) . . ?
C11 N2 C12 106.5(7) . . ?
C10 N2 C12 104.6(7) . . ?
C12B N2 C10B 109.3(3) . . ?
C11B N2 C10B 102.0(3) . . ?
C12B N2 Cu 115.6(3) . . ?
C11 N2 Cu 110.8(5) . . ?
C10 N2 Cu 105.0(4) . . ?
C11B N2 Cu 108.1(2) . . ?
C12 N2 Cu 113.7(5) . . ?
C10B N2 Cu 102.1(2) . . ?
O1 C1 C2 121.2(3) . . ?
O1 C1 C2 121.2(3) . 2_556 ?
C2 C1 C2 117.7(6) . 2_556 ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C8 116.2(5) . . ?
C1 C2 C8 123.5(5) . . ?
C4 C3 C2 122.7(6) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C3 116.6(7) 2_556 . ?
C3 C4 C5 121.7(4) 2_556 . ?
C3 C4 C5 121.7(4) . . ?
C7 C5 C6 122.0(10) . . ?
C7 C5 C4 112.7(8) . . ?
C6 C5 C4 115.5(8) . . ?
C7 C5 H5 100.5 . . ?
C6 C5 H5 100.5 . . ?
C4 C5 H5 100.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H71 109.5 . . ?
C5 C7 H72 109.5 . . ?
H71 C7 H72 109.5 . . ?
C5 C7 H73 109.5 . . ?
H71 C7 H73 109.5 . . ?
H72 C7 H73 109.5 . . ?
N1 C8 C2 125.2(5) . . ?
N1 C8 H8 117.4 . . ?
C2 C8 H8 117.4 . . ?
C10B C9 N1 110.3(5) . . ?
N1 C9 C10 107.5(5) . . ?
N1 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
N1 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C10B C9 H9C 109.6 . . ?
N1 C9 H9C 109.6 . . ?
C10B C9 H9D 109.6 . . ?
N1 C9 H9D 109.6 . . ?
H9C C9 H9D 108.1 . . ?
N2 C10 C9 110.4(7) . . ?
N2 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10B N2 112.2(3) . . ?
C9 C10B H10C 109.7 . . ?
N2 C10B H10C 109.1 . . ?
C9 C10B H10D 108.7 . . ?
N2 C10B H10D 109.1 . . ?
H10C C10B H10D 107.9 . . ?
N2 C11B H11D 109.4 . . ?
N2 C11B H11E 109.7 . . ?
H11D C11B H11E 109.5 . . ?
N2 C11B H11F 109.3 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N2 C12B H12D 109.5 . . ?
N2 C12B H12E 109.3 . . ?
H12D C12B H12E 109.5 . . ?
N2 C12B H12F 109.7 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O3 Cl1 O3 111.6(5) 2 . ?
O3 Cl1 O2 109.4(3) 2 . ?
O3 Cl1 O2 108.2(3) . . ?
O3 Cl1 O2 108.2(3) 2 2 ?
O3 Cl1 O2 109.4(3) . 2 ?
O2 Cl1 O2 109.9(5) . 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu O1 C1 C2 156.7(2) 2_556 . . . ?
Cu O1 C1 C2 -23.3(3) . . . . ?
Cu O1 C1 C2 -23.3(2) 2_556 . . 2_556 ?
Cu O1 C1 C2 156.7(2) . . . 2_556 ?
O1 C1 C2 C3 -179.5(4) . . . . ?
C2 C1 C2 C3 0.5(4) 2_556 . . . ?
O1 C1 C2 C8 -3.6(6) . . . . ?
C2 C1 C2 C8 176.4(6) 2_556 . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C8 C2 C3 C4 -177.3(5) . . . . ?
C2 C3 C4 C3 0.6(4) . . . 2_556 ?
C2 C3 C4 C5 -179.4(4) . . . . ?
C3 C4 C5 C7 126.4(9) 2_556 . . . ?
C3 C4 C5 C7 -53.6(9) . . . . ?
C3 C4 C5 C6 -20.5(11) 2_556 . . . ?
C3 C4 C5 C6 159.5(11) . . . . ?
C9 N1 C8 C2 -179.1(6) . . . . ?
Cu N1 C8 C2 16.5(8) . . . . ?
C3 C2 C8 N1 -176.4(6) . . . . ?
C1 C2 C8 N1 7.6(9) . . . . ?
C8 N1 C9 C10B 169.7(5) . . . . ?
Cu N1 C9 C10B -24.4(7) . . . . ?
C8 N1 C9 C10 -141.9(6) . . . . ?
Cu N1 C9 C10 24.1(8) . . . . ?
C11 N2 C10 C9 -79.8(9) . . . . ?
C12 N2 C10 C9 163.1(7) . . . . ?
Cu N2 C10 C9 43.0(7) . . . . ?
N1 C9 C10 N2 -44.6(9) . . . . ?
N1 C9 C10B N2 43.2(7) . . . . ?
C12B N2 C10B C9 82.0(5) . . . . ?
C11B N2 C10B C9 -152.7(4) . . . . ?
Cu N2 C10B C9 -41.0(4) . . . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.084

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1585080'
loop_
_audit_author_name
_audit_author_address
'SANCHARI, DEBASIS DASGUPTA,DAS' 'University of Calcutta'
_audit_update_record             
;
2017-11-11 deposited with the CCDC.	2019-10-14 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         'C16 H24 Cl3 Cu2 N7 O9'
_chemical_formula_sum            'C16 H24 Cl3 Cu2 N7 O9'
_chemical_formula_weight         691.85

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

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

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

_cell_length_a                   8.680(3)
_cell_length_b                   31.891(13)
_cell_length_c                   9.216(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.600(5)
_cell_angle_gamma                90
_cell_volume                     2528.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1656
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      22.10

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    2.060
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_process_details   'BRUKER SADABS'

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9887
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.277
_diffrn_reflns_theta_max         23.106
_diffrn_reflns_theta_full        23.106
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3550
_reflns_number_gt                2247
_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       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.3 (Farrugia, 2012)'

_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)+(0.0539P)²] 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         3550
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.04659(9) 0.13583(2) 0.95249(9) 0.0433(3) Uani 1 1 d . . . . .
Cu2 Cu 0.24473(9) 0.10066(2) 0.74234(9) 0.0403(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4731(2) 0.31873(5) 0.7691(2) 0.0685(6) Uani 1 1 d . . . . .
O1 O 0.2317(4) 0.15087(12) 0.8616(4) 0.0358(10) Uani 1 1 d . . . . .
N1 N 0.0500(6) 0.18908(16) 1.0517(5) 0.0413(14) Uani 1 1 d . . . . .
N2 N -0.1350(6) 0.12146(17) 1.0585(6) 0.0453(14) Uani 1 1 d . . . . .
N3 N 0.4143(5) 0.12429(15) 0.6533(5) 0.0385(13) Uani 1 1 d . . . . .
N4 N 0.2649(6) 0.05041(15) 0.6152(6) 0.0429(14) Uani 1 1 d . . . . .
N5 N 0.0525(6) 0.08844(16) 0.8227(6) 0.0452(15) Uani 1 1 d . . . . .
N6 N -0.0615(10) 0.0682(2) 0.7560(8) 0.077(2) Uani 1 1 d . . . . .
N7 N -0.1709(9) 0.0471(2) 0.6962(9) 0.095(3) Uani 1 1 d . . . . .
C1 C 0.2907(7) 0.18864(18) 0.8462(6) 0.0338(15) Uani 1 1 d . . . . .
C2 C 0.2406(7) 0.22328(19) 0.9202(6) 0.0374(16) Uani 1 1 d . . . . .
C3 C 0.3000(8) 0.26303(19) 0.8963(7) 0.0450(18) Uani 1 1 d . . . . .
H3 H 0.2636 0.2862 0.9430 0.054 Uiso 1 1 calc R U . . .
C4 C 0.4121(8) 0.26850(19) 0.8043(7) 0.0432(17) Uani 1 1 d . . . . .
C5 C 0.4690(7) 0.23436(18) 0.7382(7) 0.0409(17) Uani 1 1 d . . . . .
H5 H 0.5488 0.2380 0.6811 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4092(7) 0.19415(18) 0.7549(6) 0.0353(15) Uani 1 1 d . . . . .
C7 C 0.4664(7) 0.16171(18) 0.6663(6) 0.0344(15) Uani 1 1 d . . . . .
H7 H 0.5478 0.1687 0.6146 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4756(8) 0.09571(18) 0.5486(8) 0.0492(19) Uani 1 1 d . . . . .
H8A H 0.5879 0.0980 0.5567 0.059 Uiso 1 1 calc R U . . .
H8B H 0.4319 0.1026 0.4491 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4295(8) 0.0517(2) 0.5865(8) 0.061(2) Uani 1 1 d . . . . .
H9A H 0.4428 0.0330 0.5061 0.073 Uiso 1 1 calc R U . . .
H9B H 0.4967 0.0421 0.6725 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2359(8) 0.00950(19) 0.6837(8) 0.060(2) Uani 1 1 d . . . . .
H11A H 0.3050 0.0065 0.7735 0.090 Uiso 1 1 calc R U . . .
H11B H 0.1302 0.0084 0.7039 0.090 Uiso 1 1 calc R U . . .
H11C H 0.2537 -0.0128 0.6181 0.090 Uiso 1 1 calc R U . . .
C11 C 0.1585(9) 0.0549(2) 0.4775(8) 0.068(2) Uani 1 1 d . . . . .
H12A H 0.1770 0.0814 0.4329 0.102 Uiso 1 1 calc R U . . .
H12B H 0.1764 0.0326 0.4120 0.102 Uiso 1 1 calc R U . . .
H12C H 0.0529 0.0538 0.4978 0.102 Uiso 1 1 calc R U . . .
C12 C 0.1278(7) 0.2211(2) 1.0218(7) 0.0406(17) Uani 1 1 d . . . . .
H13 H 0.1099 0.2457 1.0708 0.049 Uiso 1 1 calc R U . . .
C13 C -0.0649(9) 0.1916(2) 1.1544(8) 0.058(2) Uani 1 1 d . . . . .
H13A H -0.1552 0.2073 1.1109 0.070 Uiso 1 1 calc R U . . .
H13B H -0.0206 0.2059 1.2432 0.070 Uiso 1 1 calc R U . . .
C14 C -0.1118(10) 0.1471(3) 1.1898(9) 0.087(3) Uani 1 1 d . . . . .
H14A H -0.0313 0.1347 1.2598 0.105 Uiso 1 1 calc R U . . .
H14B H -0.2071 0.1479 1.2341 0.105 Uiso 1 1 calc R U . . .
C15 C -0.2813(8) 0.1306(3) 0.9670(9) 0.084(3) Uani 1 1 d . . . . .
H15A H -0.2913 0.1129 0.8820 0.126 Uiso 1 1 calc R U . . .
H15B H -0.3662 0.1254 1.0216 0.126 Uiso 1 1 calc R U . . .
H15C H -0.2827 0.1594 0.9373 0.126 Uiso 1 1 calc R U . . .
C16 C -0.1393(10) 0.0773(3) 1.1073(10) 0.102(3) Uani 1 1 d . . . . .
H16A H -0.1546 0.0592 1.0233 0.153 Uiso 1 1 calc R U . . .
H16B H -0.0428 0.0704 1.1659 0.153 Uiso 1 1 calc R U . . .
H16C H -0.2233 0.0736 1.1642 0.153 Uiso 1 1 calc R U . . .
Cl2 Cl 0.3447(2) 0.06224(6) 1.1011(2) 0.0623(6) Uani 1 1 d . . . . .
O2 O 0.2403(6) 0.09508(16) 1.1340(5) 0.0705(15) Uani 1 1 d . . . . .
O3 O 0.3941(5) 0.06912(15) 0.9606(5) 0.0603(14) Uani 1 1 d . . . . .
O4 O 0.2640(11) 0.02396(19) 1.0986(9) 0.164(4) Uani 1 1 d . . . . .
O5 O 0.4728(8) 0.0621(3) 1.2054(6) 0.150(4) Uani 1 1 d . . . . .
Cl3 Cl -0.0974(2) 0.17552(6) 0.5821(2) 0.0543(5) Uani 1 1 d . . . . .
O6 O 0.0584(6) 0.16958(18) 0.5523(5) 0.0787(17) Uani 1 1 d . . . . .
O7 O -0.0961(6) 0.18525(19) 0.7335(5) 0.096(2) Uani 1 1 d . . . . .
O8 O -0.1831(6) 0.13887(17) 0.5482(7) 0.095(2) Uani 1 1 d . . . . .
O9 O -0.1683(7) 0.20882(18) 0.4958(6) 0.0937(19) 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
Cu1 N1 1.927(5) . ?
Cu1 N5 1.932(5) . ?
Cu1 O1 1.967(4) . ?
Cu1 N2 2.014(5) . ?
Cu1 Cu2 2.9746(13) . ?
Cu2 N3 1.931(5) . ?
Cu2 N5 1.953(5) . ?
Cu2 O1 1.954(4) . ?
Cu2 N4 2.006(5) . ?
Cl1 C4 1.731(6) . ?
O1 C1 1.324(6) . ?
N1 C12 1.273(7) . ?
N1 C13 1.465(7) . ?
N2 C14 1.452(9) . ?
N2 C15 1.458(8) . ?
N2 C16 1.480(9) . ?
N3 C7 1.276(7) . ?
N3 C8 1.477(7) . ?
N4 C11 1.475(8) . ?
N4 C10 1.485(7) . ?
N4 C9 1.488(8) . ?
N5 N6 1.270(9) . ?
N6 N7 1.232(9) . ?
C1 C2 1.398(8) . ?
C1 C6 1.423(8) . ?
C2 C3 1.397(8) . ?
C2 C12 1.443(8) . ?
C3 C4 1.384(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(8) . ?
C5 C6 1.400(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.446(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.513(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H11A 0.9600 . ?
C10 H11B 0.9600 . ?
C10 H11C 0.9600 . ?
C11 H12A 0.9600 . ?
C11 H12B 0.9600 . ?
C11 H12C 0.9600 . ?
C12 H13 0.9300 . ?
C13 C14 1.523(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Cl2 O5 1.370(6) . ?
Cl2 O4 1.406(6) . ?
Cl2 O3 1.434(5) . ?
Cl2 O2 1.443(5) . ?
Cl3 O8 1.398(5) . ?
Cl3 O9 1.417(5) . ?
Cl3 O6 1.428(5) . ?
Cl3 O7 1.428(5) . ?

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 N5 169.4(2) . . ?
N1 Cu1 O1 91.44(19) . . ?
N5 Cu1 O1 80.63(19) . . ?
N1 Cu1 N2 86.2(2) . . ?
N5 Cu1 N2 102.1(2) . . ?
O1 Cu1 N2 176.2(2) . . ?
N1 Cu1 Cu2 131.87(16) . . ?
N5 Cu1 Cu2 40.28(15) . . ?
O1 Cu1 Cu2 40.50(11) . . ?
N2 Cu1 Cu2 141.91(16) . . ?
N3 Cu2 N5 167.7(2) . . ?
N3 Cu2 O1 91.33(18) . . ?
N5 Cu2 O1 80.46(19) . . ?
N3 Cu2 N4 86.2(2) . . ?
N5 Cu2 N4 101.9(2) . . ?
O1 Cu2 N4 177.49(19) . . ?
N3 Cu2 Cu1 131.95(15) . . ?
N5 Cu2 Cu1 39.78(16) . . ?
O1 Cu2 Cu1 40.82(11) . . ?
N4 Cu2 Cu1 141.62(15) . . ?
C1 O1 Cu2 129.3(4) . . ?
C1 O1 Cu1 128.1(4) . . ?
Cu2 O1 Cu1 98.68(17) . . ?
C12 N1 C13 121.4(6) . . ?
C12 N1 Cu1 125.3(4) . . ?
C13 N1 Cu1 112.7(4) . . ?
C14 N2 C15 112.6(6) . . ?
C14 N2 C16 106.8(6) . . ?
C15 N2 C16 108.1(6) . . ?
C14 N2 Cu1 104.2(4) . . ?
C15 N2 Cu1 110.6(4) . . ?
C16 N2 Cu1 114.6(4) . . ?
C7 N3 C8 119.0(5) . . ?
C7 N3 Cu2 127.3(4) . . ?
C8 N3 Cu2 113.4(4) . . ?
C11 N4 C10 109.3(5) . . ?
C11 N4 C9 110.5(5) . . ?
C10 N4 C9 108.7(5) . . ?
C11 N4 Cu2 109.4(4) . . ?
C10 N4 Cu2 114.9(4) . . ?
C9 N4 Cu2 104.0(4) . . ?
N6 N5 Cu1 127.9(5) . . ?
N6 N5 Cu2 124.6(5) . . ?
Cu1 N5 Cu2 99.9(2) . . ?
N7 N6 N5 177.1(8) . . ?
O1 C1 C2 121.1(6) . . ?
O1 C1 C6 119.7(5) . . ?
C2 C1 C6 119.2(5) . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 C12 116.3(6) . . ?
C1 C2 C12 124.0(6) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 Cl1 121.0(6) . . ?
C3 C4 Cl1 119.3(5) . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 C7 115.7(6) . . ?
C1 C6 C7 125.1(5) . . ?
N3 C7 C6 125.4(6) . . ?
N3 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
N3 C8 C9 107.0(5) . . ?
N3 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
N3 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
N4 C9 C8 110.9(5) . . ?
N4 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N4 C10 H11A 109.5 . . ?
N4 C10 H11B 109.5 . . ?
H11A C10 H11B 109.5 . . ?
N4 C10 H11C 109.5 . . ?
H11A C10 H11C 109.5 . . ?
H11B C10 H11C 109.5 . . ?
N4 C11 H12A 109.5 . . ?
N4 C11 H12B 109.5 . . ?
H12A C11 H12B 109.5 . . ?
N4 C11 H12C 109.5 . . ?
H12A C11 H12C 109.5 . . ?
H12B C11 H12C 109.5 . . ?
N1 C12 C2 127.2(6) . . ?
N1 C12 H13 116.4 . . ?
C2 C12 H13 116.4 . . ?
N1 C13 C14 108.1(5) . . ?
N1 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
N1 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 C13 111.0(6) . . ?
N2 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 Cl2 O4 111.4(6) . . ?
O5 Cl2 O3 108.8(4) . . ?
O4 Cl2 O3 109.0(4) . . ?
O5 Cl2 O2 109.1(4) . . ?
O4 Cl2 O2 108.0(4) . . ?
O3 Cl2 O2 110.5(3) . . ?
O8 Cl3 O9 108.8(4) . . ?
O8 Cl3 O6 109.6(4) . . ?
O9 Cl3 O6 110.1(3) . . ?
O8 Cl3 O7 109.6(4) . . ?
O9 Cl3 O7 109.4(4) . . ?
O6 Cl3 O7 109.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O1 C1 C2 164.9(4) . . . . ?
Cu1 O1 C1 C2 12.2(8) . . . . ?
Cu2 O1 C1 C6 -16.2(8) . . . . ?
Cu1 O1 C1 C6 -169.0(4) . . . . ?
O1 C1 C2 C3 -177.0(5) . . . . ?
C6 C1 C2 C3 4.1(9) . . . . ?
O1 C1 C2 C12 2.5(9) . . . . ?
C6 C1 C2 C12 -176.4(5) . . . . ?
C1 C2 C3 C4 -2.3(9) . . . . ?
C12 C2 C3 C4 178.1(6) . . . . ?
C2 C3 C4 C5 -1.7(10) . . . . ?
C2 C3 C4 Cl1 175.9(5) . . . . ?
C3 C4 C5 C6 3.8(9) . . . . ?
Cl1 C4 C5 C6 -173.7(5) . . . . ?
C4 C5 C6 C1 -2.0(9) . . . . ?
C4 C5 C6 C7 173.1(5) . . . . ?
O1 C1 C6 C5 179.2(5) . . . . ?
C2 C1 C6 C5 -1.9(9) . . . . ?
O1 C1 C6 C7 4.5(9) . . . . ?
C2 C1 C6 C7 -176.6(6) . . . . ?
C8 N3 C7 C6 174.7(5) . . . . ?
Cu2 N3 C7 C6 1.5(9) . . . . ?
C5 C6 C7 N3 -171.8(6) . . . . ?
C1 C6 C7 N3 3.0(10) . . . . ?
C7 N3 C8 C9 164.3(6) . . . . ?
Cu2 N3 C8 C9 -21.5(6) . . . . ?
C11 N4 C9 C8 72.7(7) . . . . ?
C10 N4 C9 C8 -167.3(6) . . . . ?
Cu2 N4 C9 C8 -44.5(6) . . . . ?
N3 C8 C9 N4 44.1(7) . . . . ?
C13 N1 C12 C2 -178.1(6) . . . . ?
Cu1 N1 C12 C2 -7.0(9) . . . . ?
C3 C2 C12 N1 174.2(6) . . . . ?
C1 C2 C12 N1 -5.3(10) . . . . ?
C12 N1 C13 C14 -168.5(6) . . . . ?
Cu1 N1 C13 C14 19.4(7) . . . . ?
C15 N2 C14 C13 -75.9(8) . . . . ?
C16 N2 C14 C13 165.6(6) . . . . ?
Cu1 N2 C14 C13 44.0(7) . . . . ?
N1 C13 C14 N2 -43.0(9) . . . . ?

_refine_diff_density_max         0.623
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.097

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1585078'
loop_
_audit_author_name
_audit_author_address
'SANCHARI, DEBASIS DASGUPTA,DAS' 'University of Calcutta'
_audit_update_record             
;
2017-11-11 deposited with the CCDC.	2019-10-14 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         'C23 H33 Cu2 N7 O S3'
_chemical_formula_sum            'C23 H33 Cu2 N7 O S3'
_chemical_formula_weight         646.82

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   25.2711(10)
_cell_length_b                   14.5525(6)
_cell_length_c                   16.6199(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6112.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1886
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      24.50

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.624
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66803
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.612
_diffrn_reflns_theta_max         25.261
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5515
_reflns_number_gt                4053
_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       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.3 (Farrugia, 2012)'

_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)+(0.0772P)²+13.3503P] 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         5515
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.17747(2) 0.16568(4) -0.06419(3) 0.0586(2) Uani 1 1 d . . . . .
Cu2 Cu 0.17475(2) 0.26698(4) 0.11762(4) 0.0545(2) Uani 1 1 d . . . . .
O1 O 0.21738(12) 0.2188(2) 0.02725(19) 0.0564(8) Uani 1 1 d . . . . .
N1 N 0.22357(17) 0.0583(3) -0.0565(2) 0.0586(10) Uani 1 1 d . . . . .
N2 N 0.13086(19) 0.0818(4) -0.1322(3) 0.0856(15) Uani 1 1 d . . . . .
N3 N 0.22426(18) 0.3690(3) 0.1231(3) 0.0629(11) Uani 1 1 d . . . . .
N4 N 0.1269(2) 0.3513(3) 0.1852(3) 0.0801(14) Uani 1 1 d . . . . .
N5 N 0.1298(2) 0.2696(4) -0.0652(3) 0.0808(14) Uani 1 1 d . . . . .
C21 C 0.1187(2) 0.3403(5) -0.0893(4) 0.0709(15) Uani 1 1 d . . . . .
S1 S 0.09996(10) 0.43787(14) -0.12459(16) 0.1236(8) Uani 1 1 d . . . . .
N6 N 0.2288(3) 0.2225(4) -0.1632(4) 0.106(2) Uani 1 1 d . . . . .
C22 C 0.2472(2) 0.2701(4) -0.2094(3) 0.0639(13) Uani 1 1 d . . . . .
S2 S 0.27458(8) 0.33745(9) -0.27569(10) 0.0837(5) Uani 1 1 d . . . . .
N7 N 0.12319(18) 0.1711(3) 0.1055(3) 0.0721(12) Uani 1 1 d . . . . .
C23 C 0.0977(2) 0.1078(4) 0.1163(3) 0.0718(15) Uani 1 1 d . . . . .
S3 S 0.06019(12) 0.01967(19) 0.12877(19) 0.1605(13) Uani 1 1 d . . . . .
C1 C 0.26991(18) 0.2158(3) 0.0309(3) 0.0518(11) Uani 1 1 d . . . . .
C2 C 0.29820(19) 0.1415(4) -0.0017(3) 0.0589(12) Uani 1 1 d . . . . .
C3 C 0.3535(2) 0.1402(4) 0.0032(3) 0.0665(13) Uani 1 1 d . . . . .
H3 H 0.3717 0.0895 -0.0170 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3821(2) 0.2110(4) 0.0367(4) 0.0705(14) Uani 1 1 d . . . . .
C5 C 0.4434(2) 0.2096(5) 0.0422(5) 0.0884(19) Uani 1 1 d . . . . .
C6 C 0.4659(3) 0.1203(6) 0.0106(7) 0.131(3) Uani 1 1 d . . . . .
H6A H 0.4545 0.1112 -0.0439 0.196 Uiso 1 1 calc R U . . .
H6B H 0.5039 0.1228 0.0123 0.196 Uiso 1 1 calc R U . . .
H6C H 0.4537 0.0703 0.0433 0.196 Uiso 1 1 calc R U . . .
C7 C 0.4652(3) 0.2859(6) -0.0126(7) 0.135(3) Uani 1 1 d . . . . .
H7A H 0.4541 0.2750 -0.0670 0.202 Uiso 1 1 calc R U . . .
H7B H 0.4519 0.3443 0.0051 0.202 Uiso 1 1 calc R U . . .
H7C H 0.5031 0.2860 -0.0100 0.202 Uiso 1 1 calc R U . . .
C8 C 0.4606(3) 0.2260(8) 0.1278(6) 0.152(4) Uani 1 1 d . . . . .
H8A H 0.4458 0.2829 0.1467 0.228 Uiso 1 1 calc R U . . .
H8B H 0.4483 0.1766 0.1612 0.228 Uiso 1 1 calc R U . . .
H8C H 0.4985 0.2291 0.1302 0.228 Uiso 1 1 calc R U . . .
C9 C 0.3540(2) 0.2845(4) 0.0678(3) 0.0701(14) Uani 1 1 d . . . . .
H9 H 0.3725 0.3335 0.0899 0.084 Uiso 1 1 calc R U . . .
C10 C 0.29875(19) 0.2874(3) 0.0669(3) 0.0585(12) Uani 1 1 d . . . . .
C11 C 0.2730(2) 0.3650(4) 0.1050(3) 0.0672(14) Uani 1 1 d . . . . .
H11 H 0.2939 0.4159 0.1171 0.081 Uiso 1 1 calc R U . . .
C12 C 0.2030(3) 0.4493(4) 0.1649(5) 0.093(2) Uani 1 1 d . . . . .
H12A H 0.2299 0.4745 0.2003 0.111 Uiso 1 1 calc R U . . .
H12B H 0.1937 0.4962 0.1259 0.111 Uiso 1 1 calc R U . . .
C13 C 0.1609(5) 0.4275(7) 0.2074(10) 0.231(9) Uani 1 1 d . . . . .
H13A H 0.1387 0.4819 0.2095 0.277 Uiso 1 1 calc R U . . .
H13B H 0.1728 0.4161 0.2619 0.277 Uiso 1 1 calc R U . . .
C14 C 0.0802(4) 0.3767(8) 0.1399(6) 0.165(5) Uani 1 1 d . . . . .
H14A H 0.0907 0.4042 0.0899 0.247 Uiso 1 1 calc R U . . .
H14B H 0.0594 0.3229 0.1294 0.247 Uiso 1 1 calc R U . . .
H14C H 0.0597 0.4199 0.1704 0.247 Uiso 1 1 calc R U . . .
C15 C 0.1095(4) 0.3104(7) 0.2597(5) 0.141(3) Uani 1 1 d . . . . .
H15A H 0.1397 0.2928 0.2911 0.211 Uiso 1 1 calc R U . . .
H15B H 0.0887 0.3541 0.2893 0.211 Uiso 1 1 calc R U . . .
H15C H 0.0884 0.2570 0.2483 0.211 Uiso 1 1 calc R U . . .
C16 C 0.2723(2) 0.0625(4) -0.0381(3) 0.0640(13) Uani 1 1 d . . . . .
H16 H 0.2930 0.0111 -0.0487 0.077 Uiso 1 1 calc R U . . .
C17 C 0.2012(3) -0.0237(4) -0.0951(4) 0.090(2) Uani 1 1 d . . . . .
H17A H 0.1826 -0.0613 -0.0560 0.107 Uiso 1 1 calc R U . . .
H17B H 0.2289 -0.0603 -0.1196 0.107 Uiso 1 1 calc R U . . .
C18 C 0.1620(3) 0.0126(7) -0.1607(7) 0.164(5) Uani 1 1 d . . . . .
H18A H 0.1820 0.0347 -0.2066 0.197 Uiso 1 1 calc R U . . .
H18B H 0.1397 -0.0376 -0.1789 0.197 Uiso 1 1 calc R U . . .
C19 C 0.0837(3) 0.0564(6) -0.0913(6) 0.135(3) Uani 1 1 d . . . . .
H19A H 0.0653 0.1107 -0.0742 0.202 Uiso 1 1 calc R U . . .
H19B H 0.0615 0.0216 -0.1269 0.202 Uiso 1 1 calc R U . . .
H19C H 0.0925 0.0197 -0.0452 0.202 Uiso 1 1 calc R U . . .
C20 C 0.1077(5) 0.1364(8) -0.2065(6) 0.191(6) Uani 1 1 d . . . . .
H20A H 0.0856 0.1856 -0.1876 0.287 Uiso 1 1 calc R U . . .
H20B H 0.1363 0.1613 -0.2377 0.287 Uiso 1 1 calc R U . . .
H20C H 0.0872 0.0956 -0.2394 0.287 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 N5 1.934(6) . ?
Cu1 N1 1.953(4) . ?
Cu1 O1 1.981(3) . ?
Cu1 N2 2.038(5) . ?
Cu1 N6 2.252(5) . ?
Cu2 N7 1.919(5) . ?
Cu2 N3 1.944(4) . ?
Cu2 O1 1.977(3) . ?
Cu2 N4 2.057(5) . ?
Cu2 S2 2.6634(16) 2 ?
O1 C1 1.330(5) . ?
N1 C16 1.270(6) . ?
N1 C17 1.469(7) . ?
N2 C18 1.364(9) . ?
N2 C19 1.421(9) . ?
N2 C20 1.581(11) . ?
N3 C11 1.270(7) . ?
N3 C12 1.463(7) . ?
N4 C15 1.442(9) . ?
N4 C14 1.447(10) . ?
N4 C13 1.451(10) . ?
N5 C21 1.138(7) . ?
C21 S1 1.608(7) . ?
N6 C22 1.133(7) . ?
C22 S2 1.630(6) . ?
S2 Cu2 2.6635(16) 2_554 ?
N7 C23 1.139(7) . ?
C23 S3 1.608(6) . ?
C1 C2 1.405(7) . ?
C1 C10 1.405(7) . ?
C2 C3 1.401(7) . ?
C2 C16 1.455(7) . ?
C3 C4 1.376(8) . ?
C3 H3 0.9300 . ?
C4 C9 1.383(8) . ?
C4 C5 1.551(7) . ?
C5 C8 1.508(11) . ?
C5 C6 1.512(10) . ?
C5 C7 1.537(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.398(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.449(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.316(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C17 C18 1.565(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N1 176.3(2) . . ?
N5 Cu1 O1 91.09(18) . . ?
N1 Cu1 O1 87.59(15) . . ?
N5 Cu1 N2 95.9(2) . . ?
N1 Cu1 N2 84.4(2) . . ?
O1 Cu1 N2 162.4(2) . . ?
N5 Cu1 N6 93.8(2) . . ?
N1 Cu1 N6 89.9(2) . . ?
O1 Cu1 N6 97.1(2) . . ?
N2 Cu1 N6 98.5(2) . . ?
N7 Cu2 N3 175.5(2) . . ?
N7 Cu2 O1 91.84(16) . . ?
N3 Cu2 O1 87.46(16) . . ?
N7 Cu2 N4 95.2(2) . . ?
N3 Cu2 N4 84.12(19) . . ?
O1 Cu2 N4 161.27(19) . . ?
N7 Cu2 S2 88.95(16) . 2 ?
N3 Cu2 S2 95.48(14) . 2 ?
O1 Cu2 S2 92.37(11) . 2 ?
N4 Cu2 S2 105.05(17) . 2 ?
C1 O1 Cu2 121.4(3) . . ?
C1 O1 Cu1 122.0(3) . . ?
Cu2 O1 Cu1 116.36(15) . . ?
C16 N1 C17 121.1(5) . . ?
C16 N1 Cu1 123.8(4) . . ?
C17 N1 Cu1 113.1(4) . . ?
C18 N2 C19 117.2(8) . . ?
C18 N2 C20 108.3(7) . . ?
C19 N2 C20 101.2(7) . . ?
C18 N2 Cu1 107.5(4) . . ?
C19 N2 Cu1 112.1(4) . . ?
C20 N2 Cu1 110.3(5) . . ?
C11 N3 C12 120.4(5) . . ?
C11 N3 Cu2 125.4(4) . . ?
C12 N3 Cu2 113.3(4) . . ?
C15 N4 C14 107.7(7) . . ?
C15 N4 C13 106.2(8) . . ?
C14 N4 C13 114.8(9) . . ?
C15 N4 Cu2 113.7(5) . . ?
C14 N4 Cu2 110.3(5) . . ?
C13 N4 Cu2 104.3(4) . . ?
C21 N5 Cu1 149.6(5) . . ?
N5 C21 S1 176.9(6) . . ?
C22 N6 Cu1 162.7(5) . . ?
N6 C22 S2 178.9(6) . . ?
C22 S2 Cu2 108.15(18) . 2_554 ?
C23 N7 Cu2 162.8(5) . . ?
N7 C23 S3 177.7(6) . . ?
O1 C1 C2 121.0(4) . . ?
O1 C1 C10 120.9(4) . . ?
C2 C1 C10 118.1(4) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 C16 117.5(5) . . ?
C1 C2 C16 122.7(4) . . ?
C4 C3 C2 122.4(5) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C9 117.4(5) . . ?
C3 C4 C5 122.5(5) . . ?
C9 C4 C5 120.0(5) . . ?
C8 C5 C6 110.8(7) . . ?
C8 C5 C7 109.9(7) . . ?
C6 C5 C7 106.2(7) . . ?
C8 C5 C4 109.9(6) . . ?
C6 C5 C4 111.5(5) . . ?
C7 C5 C4 108.3(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C10 122.2(5) . . ?
C4 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C1 120.0(5) . . ?
C9 C10 C11 117.9(5) . . ?
C1 C10 C11 122.1(5) . . ?
N3 C11 C10 125.0(5) . . ?
N3 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
C13 C12 N3 111.1(6) . . ?
C13 C12 H12A 109.4 . . ?
N3 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N3 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 N4 121.8(8) . . ?
C12 C13 H13A 106.9 . . ?
N4 C13 H13A 106.9 . . ?
C12 C13 H13B 106.9 . . ?
N4 C13 H13B 106.9 . . ?
H13A C13 H13B 106.7 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C2 125.0(5) . . ?
N1 C16 H16 117.5 . . ?
C2 C16 H16 117.5 . . ?
N1 C17 C18 105.9(5) . . ?
N1 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
N1 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
N2 C18 C17 111.9(7) . . ?
N2 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O1 C1 C2 141.8(4) . . . . ?
Cu1 O1 C1 C2 -32.8(6) . . . . ?
Cu2 O1 C1 C10 -38.8(6) . . . . ?
Cu1 O1 C1 C10 146.7(4) . . . . ?
O1 C1 C2 C3 -179.9(5) . . . . ?
C10 C1 C2 C3 0.7(7) . . . . ?
O1 C1 C2 C16 -2.5(7) . . . . ?
C10 C1 C2 C16 178.0(5) . . . . ?
C1 C2 C3 C4 -2.2(8) . . . . ?
C16 C2 C3 C4 -179.7(5) . . . . ?
C2 C3 C4 C9 1.4(8) . . . . ?
C2 C3 C4 C5 180.0(6) . . . . ?
C3 C4 C5 C8 -126.3(8) . . . . ?
C9 C4 C5 C8 52.3(9) . . . . ?
C3 C4 C5 C6 -3.0(10) . . . . ?
C9 C4 C5 C6 175.6(7) . . . . ?
C3 C4 C5 C7 113.6(7) . . . . ?
C9 C4 C5 C7 -67.8(8) . . . . ?
C3 C4 C9 C10 1.0(9) . . . . ?
C5 C4 C9 C10 -177.7(6) . . . . ?
C4 C9 C10 C1 -2.5(8) . . . . ?
C4 C9 C10 C11 176.6(5) . . . . ?
O1 C1 C10 C9 -177.9(5) . . . . ?
C2 C1 C10 C9 1.6(7) . . . . ?
O1 C1 C10 C11 3.1(7) . . . . ?
C2 C1 C10 C11 -177.5(5) . . . . ?
C12 N3 C11 C10 177.1(6) . . . . ?
Cu2 N3 C11 C10 8.9(8) . . . . ?
C9 C10 C11 N3 -165.5(6) . . . . ?
C1 C10 C11 N3 13.6(9) . . . . ?
C11 N3 C12 C13 -153.3(10) . . . . ?
Cu2 N3 C12 C13 16.3(11) . . . . ?
N3 C12 C13 N4 -27.4(18) . . . . ?
C15 N4 C13 C12 143.9(14) . . . . ?
C14 N4 C13 C12 -97.2(14) . . . . ?
Cu2 N4 C13 C12 23.6(16) . . . . ?
C17 N1 C16 C2 178.3(5) . . . . ?
Cu1 N1 C16 C2 15.6(7) . . . . ?
C3 C2 C16 N1 -170.3(5) . . . . ?
C1 C2 C16 N1 12.3(8) . . . . ?
C16 N1 C17 C18 -139.2(7) . . . . ?
Cu1 N1 C17 C18 25.2(7) . . . . ?
C19 N2 C18 C17 -85.7(9) . . . . ?
C20 N2 C18 C17 160.7(8) . . . . ?
Cu1 N2 C18 C17 41.5(10) . . . . ?
N1 C17 C18 N2 -44.9(10) . . . . ?

_refine_diff_density_max         1.217
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.074

