# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2308953'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2023-11-19 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H96 Cl2 Cu2 N10'
_chemical_formula_weight         1503.73

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'
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'
N N 0.0061 0.0033 '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                   15.009(4)
_cell_length_b                   15.233(4)
_cell_length_c                   20.268(6)
_cell_angle_alpha                69.854(8)
_cell_angle_beta                 74.768(8)
_cell_angle_gamma                64.853(7)
_cell_volume                     3900.9(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.0

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48702
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.662
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14516
_reflns_number_gt                11193
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_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)+(0.0449P)²+15.6111P] 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         14516
_refine_ls_number_parameters     944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1699
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.001
_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 0.52439(4) 0.50667(4) 0.60423(3) 0.00841(15) Uani 1 1 d . . . . .
Cu2 Cu 0.51329(5) 0.76111(5) 0.86065(3) 0.01196(16) Uani 1 1 d . . . . .
Cl1 Cl 0.04486(12) 1.30197(11) 0.65158(9) 0.0309(4) Uani 1 1 d . . . . .
Cl2 Cl -0.06870(11) 0.98071(11) 0.75616(9) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.5557(3) 0.6155(3) 0.6160(2) 0.0116(9) Uani 1 1 d . . . . .
N2 N 0.6495(3) 0.4687(3) 0.5364(2) 0.0135(10) Uani 1 1 d . . . . .
N3 N 0.4958(3) 0.3942(3) 0.5956(2) 0.0120(9) Uani 1 1 d . . . . .
N4 N 0.4017(3) 0.5409(3) 0.6745(2) 0.0127(10) Uani 1 1 d . . . . .
N5 N 0.3784(3) 0.7854(3) 0.9165(2) 0.0150(10) Uani 1 1 d . . . . .
N6 N 0.5214(3) 0.6283(3) 0.8566(2) 0.0138(10) Uani 1 1 d . . . . .
N7 N 0.6503(3) 0.7339(3) 0.8072(2) 0.0147(10) Uani 1 1 d . . . . .
N8 N 0.5040(3) 0.8945(3) 0.8631(2) 0.0135(10) Uani 1 1 d . . . . .
N9 N 0.2222(3) 0.9278(3) 0.7445(2) 0.0134(10) Uani 1 1 d . . . . .
N10 N 0.1728(3) 1.0486(3) 0.8256(2) 0.0125(9) Uani 1 1 d . . . . .
H10A H 0.219003 0.991986 0.818157 0.015 Uiso 1 1 calc R U . . .
C1 C 0.4961(4) 0.6880(4) 0.6526(3) 0.0128(11) Uani 1 1 d . . . . .
C2 C 0.5480(4) 0.7548(4) 0.6429(3) 0.0169(12) Uani 1 1 d . . . . .
C3 C 0.6362(4) 0.7209(4) 0.6041(3) 0.0137(11) Uani 1 1 d . . . . .
C4 C 0.6401(4) 0.6353(4) 0.5854(3) 0.0135(11) Uani 1 1 d . . . . .
C5 C 0.7177(4) 0.5850(4) 0.5409(3) 0.0136(11) Uani 1 1 d . . . . .
H5A H 0.773394 0.604941 0.525788 0.016 Uiso 1 1 calc R U . . .
C6 C 0.7226(4) 0.5093(4) 0.5163(3) 0.0145(12) Uani 1 1 d . . . . .
C7 C 0.8013(4) 0.4638(4) 0.4660(3) 0.0169(12) Uani 1 1 d . . . . .
C8 C 0.7762(4) 0.3930(4) 0.4561(3) 0.0174(12) Uani 1 1 d . . . . .
C9 C 0.6828(4) 0.3970(4) 0.5001(3) 0.0126(11) Uani 1 1 d . . . . .
C10 C 0.6339(4) 0.3348(4) 0.5069(3) 0.0157(12) Uani 1 1 d . . . . .
H10B H 0.661362 0.290695 0.476941 0.019 Uiso 1 1 calc R U . . .
C11 C 0.5492(4) 0.3302(4) 0.5528(3) 0.0122(11) Uani 1 1 d . . . . .
C12 C 0.5033(4) 0.2596(4) 0.5620(3) 0.0141(11) Uani 1 1 d . . . . .
C13 C 0.4203(4) 0.2823(4) 0.6096(3) 0.0182(12) Uani 1 1 d . . . . .
C14 C 0.4164(4) 0.3654(4) 0.6309(3) 0.0168(12) Uani 1 1 d . . . . .
C15 C 0.3425(4) 0.4123(4) 0.6780(3) 0.0202(13) Uani 1 1 d . . . . .
H15A H 0.289783 0.388042 0.697637 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3376(4) 0.4910(4) 0.6992(3) 0.0168(12) Uani 1 1 d . . . . .
C17 C 0.2589(4) 0.5325(4) 0.7515(3) 0.0190(12) Uani 1 1 d . . . . .
C18 C 0.2748(4) 0.6094(4) 0.7586(3) 0.0167(12) Uani 1 1 d . . . . .
C19 C 0.3638(4) 0.6173(4) 0.7078(3) 0.0142(11) Uani 1 1 d . . . . .
C20 C 0.4055(4) 0.6885(4) 0.6950(3) 0.0109(11) Uani 1 1 d . . . . .
C21 C 0.5116(4) 0.8482(4) 0.6690(3) 0.0182(12) Uani 1 1 d . . . . .
H21A H 0.569185 0.856467 0.677580 0.022 Uiso 1 1 calc R U . . .
H21B H 0.467317 0.839613 0.714535 0.022 Uiso 1 1 calc R U . . .
C22 C 0.4556(4) 0.9425(4) 0.6156(3) 0.0246(14) Uani 1 1 d . . . . .
H22A H 0.433800 1.001112 0.633937 0.037 Uiso 1 1 calc R U . . .
H22B H 0.397511 0.935303 0.607864 0.037 Uiso 1 1 calc R U . . .
H22C H 0.499458 0.951637 0.570531 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7208(4) 0.7600(4) 0.5822(3) 0.0227(13) Uani 1 1 d . . . . .
H23A H 0.712746 0.799440 0.614806 0.027 Uiso 1 1 calc R U . . .
H23B H 0.784449 0.701801 0.588084 0.027 Uiso 1 1 calc R U . . .
C24 C 0.7271(5) 0.8254(5) 0.5065(3) 0.0287(15) Uani 1 1 d . . . . .
H24A H 0.777179 0.854588 0.498634 0.043 Uiso 1 1 calc R U . . .
H24B H 0.662306 0.879586 0.498510 0.043 Uiso 1 1 calc R U . . .
H24C H 0.745742 0.784349 0.473420 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8913(4) 0.4899(4) 0.4311(3) 0.0220(13) Uani 1 1 d . . . . .
H25A H 0.878231 0.557398 0.435144 0.026 Uiso 1 1 calc R U . . .
H25B H 0.901224 0.494265 0.379984 0.026 Uiso 1 1 calc R U . . .
C26 C 0.9857(5) 0.4173(6) 0.4609(3) 0.0394(18) Uani 1 1 d . . . . .
H26A H 1.040851 0.438614 0.433591 0.059 Uiso 1 1 calc R U . . .
H26B H 0.999089 0.349890 0.457955 0.059 Uiso 1 1 calc R U . . .
H26C H 0.978765 0.416167 0.510617 0.059 Uiso 1 1 calc R U . . .
C27 C 0.8341(4) 0.3199(4) 0.4117(3) 0.0222(13) Uani 1 1 d . . . . .
H27A H 0.883027 0.345046 0.375858 0.027 Uiso 1 1 calc R U . . .
H27B H 0.788015 0.317104 0.386091 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8885(5) 0.2146(5) 0.4547(4) 0.0328(16) Uani 1 1 d . . . . .
H28A H 0.922040 0.169927 0.423243 0.049 Uiso 1 1 calc R U . . .
H28B H 0.840869 0.189757 0.491125 0.049 Uiso 1 1 calc R U . . .
H28C H 0.937917 0.215888 0.477412 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5466(4) 0.1756(4) 0.5269(3) 0.0165(12) Uani 1 1 d . . . . .
H29A H 0.573089 0.200722 0.476919 0.020 Uiso 1 1 calc R U . . .
H29B H 0.493192 0.153866 0.526637 0.020 Uiso 1 1 calc R U . . .
C30 C 0.6300(4) 0.0847(4) 0.5640(3) 0.0237(14) Uani 1 1 d . . . . .
H30A H 0.654360 0.031372 0.539891 0.035 Uiso 1 1 calc R U . . .
H30B H 0.604321 0.059759 0.613580 0.035 Uiso 1 1 calc R U . . .
H30C H 0.684587 0.105000 0.562283 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3455(4) 0.2317(4) 0.6389(3) 0.0225(13) Uani 1 1 d . . . . .
H31A H 0.351500 0.192932 0.606460 0.027 Uiso 1 1 calc R U . . .
H31B H 0.277938 0.284215 0.639589 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3567(6) 0.1617(5) 0.7126(3) 0.0355(17) Uani 1 1 d . . . . .
H32A H 0.310676 0.126262 0.725597 0.053 Uiso 1 1 calc R U . . .
H32B H 0.341568 0.200723 0.746468 0.053 Uiso 1 1 calc R U . . .
H32C H 0.425038 0.112624 0.713651 0.053 Uiso 1 1 calc R U . . .
C33 C 0.1751(4) 0.4951(4) 0.7894(3) 0.0257(14) Uani 1 1 d . . . . .
H33A H 0.121770 0.547165 0.811174 0.031 Uiso 1 1 calc R U . . .
H33B H 0.147186 0.486535 0.753899 0.031 Uiso 1 1 calc R U . . .
C34 C 0.2048(5) 0.3982(5) 0.8457(4) 0.0376(17) Uani 1 1 d . . . . .
H34A H 0.146023 0.381210 0.869459 0.056 Uiso 1 1 calc R U . . .
H34B H 0.234344 0.405041 0.880545 0.056 Uiso 1 1 calc R U . . .
H34C H 0.253401 0.344630 0.824206 0.056 Uiso 1 1 calc R U . . .
C35 C 0.2133(4) 0.6660(4) 0.8136(3) 0.0199(13) Uani 1 1 d . . . . .
H35A H 0.251558 0.699250 0.822272 0.024 Uiso 1 1 calc R U . . .
H35B H 0.200819 0.617373 0.858721 0.024 Uiso 1 1 calc R U . . .
C36 C 0.1136(4) 0.7454(4) 0.7916(3) 0.0253(14) Uani 1 1 d . . . . .
H36A H 0.076910 0.779306 0.829247 0.038 Uiso 1 1 calc R U . . .
H36B H 0.074670 0.712876 0.783796 0.038 Uiso 1 1 calc R U . . .
H36C H 0.125302 0.794948 0.747698 0.038 Uiso 1 1 calc R U . . .
C37 C 0.3497(4) 0.7723(4) 0.7295(3) 0.0164(12) Uani 1 1 d . . . . .
H37A H 0.369871 0.766186 0.772123 0.020 Uiso 1 1 calc R U . . .
C38 C 0.2733(4) 0.8559(4) 0.7052(3) 0.0141(11) Uani 1 1 d . . . . .
C39 C 0.2263(4) 0.8877(4) 0.6427(3) 0.0163(12) Uani 1 1 d . . . . .
H39A H 0.246892 0.854120 0.606439 0.020 Uiso 1 1 calc R U . . .
C40 C 0.1490(4) 0.9725(4) 0.6455(3) 0.0161(12) Uani 1 1 d . . . . .
H40A H 0.103289 1.010736 0.612068 0.019 Uiso 1 1 calc R U . . .
C41 C 0.1479(4) 0.9958(4) 0.7104(3) 0.0142(11) Uani 1 1 d . . . . .
C42 C 0.0765(4) 1.0812(4) 0.7358(3) 0.0129(11) Uani 1 1 d . . . . .
C43 C -0.0158(4) 1.1440(4) 0.7029(3) 0.0164(12) Uani 1 1 d . . . . .
C44 C -0.0399(4) 1.2455(4) 0.6659(3) 0.0214(13) Uani 1 1 d . . . . .
C45 C -0.1288(4) 1.3036(5) 0.6391(3) 0.0295(15) Uani 1 1 d . . . . .
H45A H -0.143765 1.373199 0.616450 0.035 Uiso 1 1 calc R U . . .
C46 C -0.1958(5) 1.2603(5) 0.6455(3) 0.0310(16) Uani 1 1 d . . . . .
H46A H -0.256874 1.299627 0.626724 0.037 Uiso 1 1 calc R U . . .
C47 C -0.1736(4) 1.1597(5) 0.6791(3) 0.0254(14) Uani 1 1 d . . . . .
H47A H -0.218166 1.128703 0.682097 0.030 Uiso 1 1 calc R U . . .
C48 C -0.0875(4) 1.1046(4) 0.7081(3) 0.0187(12) Uani 1 1 d . . . . .
C49 C 0.0927(4) 1.1030(4) 0.7905(3) 0.0142(11) Uani 1 1 d . . . . .
C50 C 0.0346(4) 1.1881(4) 0.8213(3) 0.0165(12) Uani 1 1 d . . . . .
H50A H -0.027190 1.238839 0.808560 0.020 Uiso 1 1 calc R U . . .
C51 C 0.0824(4) 1.1828(4) 0.8701(3) 0.0178(12) Uani 1 1 d . . . . .
H51A H 0.061023 1.229734 0.897331 0.021 Uiso 1 1 calc R U . . .
C52 C 0.1732(4) 1.0931(4) 0.8748(3) 0.0144(11) Uani 1 1 d . . . . .
C61 C 0.3111(4) 0.8734(4) 0.9351(3) 0.0167(12) Uani 1 1 d . . . . .
C62 C 0.2249(4) 0.8548(4) 0.9805(3) 0.0193(12) Uani 1 1 d . . . . .
C63 C 0.2416(4) 0.7573(5) 0.9896(3) 0.0215(13) Uani 1 1 d . . . . .
C64 C 0.3352(4) 0.7151(4) 0.9477(3) 0.0163(12) Uani 1 1 d . . . . .
C65 C 0.3697(4) 0.6218(4) 0.9361(3) 0.0186(12) Uani 1 1 d . . . . .
H65A H 0.333084 0.579727 0.961799 0.022 Uiso 1 1 calc R U . . .
C66 C 0.4525(4) 0.5842(4) 0.8906(3) 0.0177(12) Uani 1 1 d . . . . .
C67 C 0.4791(4) 0.4934(4) 0.8680(3) 0.0189(12) Uani 1 1 d . . . . .
C68 C 0.5638(4) 0.4832(4) 0.8219(3) 0.0168(12) Uani 1 1 d . . . . .
C69 C 0.5911(4) 0.5666(4) 0.8160(3) 0.0153(12) Uani 1 1 d . . . . .
C70 C 0.6786(4) 0.5769(4) 0.7817(3) 0.0139(11) Uani 1 1 d . . . . .
H70A H 0.722796 0.528432 0.756847 0.017 Uiso 1 1 calc R U . . .
C71 C 0.7089(4) 0.6525(4) 0.7798(3) 0.0171(12) Uani 1 1 d . . . . .
C72 C 0.8054(4) 0.6573(4) 0.7475(3) 0.0197(13) Uani 1 1 d . . . . .
C73 C 0.8021(4) 0.7462(4) 0.7522(3) 0.0188(12) Uani 1 1 d . . . . .
C74 C 0.7059(4) 0.7920(4) 0.7898(3) 0.0151(12) Uani 1 1 d . . . . .
C75 C 0.6719(4) 0.8842(4) 0.8048(3) 0.0160(12) Uani 1 1 d . . . . .
H75A H 0.717244 0.917831 0.791090 0.019 Uiso 1 1 calc R U . . .
C76 C 0.5800(4) 0.9311(4) 0.8373(3) 0.0171(12) Uani 1 1 d . . . . .
C77 C 0.5465(4) 1.0298(4) 0.8486(3) 0.0219(13) Uani 1 1 d . . . . .
C78 C 0.4499(4) 1.0538(4) 0.8786(3) 0.0177(12) Uani 1 1 d . . . . .
C79 C 0.4236(4) 0.9686(4) 0.8869(3) 0.0154(12) Uani 1 1 d . . . . .
C80 C 0.3296(4) 0.9619(4) 0.9157(3) 0.0155(12) Uani 1 1 d . . . . .
C81 C 0.1327(5) 0.9242(5) 1.0160(3) 0.0312(16) Uani 1 1 d . . . . .
H81A H 0.104124 0.987402 0.979630 0.037 Uiso 1 1 calc R U . . .
H81B H 0.082785 0.891992 1.034769 0.037 Uiso 1 1 calc R U . . .
C82 C 0.1508(6) 0.9499(5) 1.0759(4) 0.0428(19) Uani 1 1 d . . . . .
H82A H 0.088209 0.995210 1.095573 0.064 Uiso 1 1 calc R U . . .
H82B H 0.199192 0.983009 1.057732 0.064 Uiso 1 1 calc R U . . .
H82C H 0.176752 0.888074 1.113073 0.064 Uiso 1 1 calc R U . . .
C83 C 0.1748(4) 0.6998(5) 1.0332(3) 0.0276(15) Uani 1 1 d . . . . .
H83A H 0.216176 0.627522 1.048475 0.033 Uiso 1 1 calc R U . . .
H83B H 0.141690 0.723518 1.076406 0.033 Uiso 1 1 calc R U . . .
C84 C 0.0960(6) 0.7118(7) 0.9934(4) 0.050(2) Uani 1 1 d . . . . .
H84A H 0.050103 0.680527 1.025937 0.075 Uiso 1 1 calc R U . . .
H84B H 0.127841 0.679107 0.954703 0.075 Uiso 1 1 calc R U . . .
H84C H 0.059124 0.783511 0.973721 0.075 Uiso 1 1 calc R U . . .
C85 C 0.4217(5) 0.4240(5) 0.8964(3) 0.0251(14) Uani 1 1 d . . . . .
H85A H 0.349779 0.464598 0.903383 0.030 Uiso 1 1 calc R U . . .
H85B H 0.433124 0.387559 0.861006 0.030 Uiso 1 1 calc R U . . .
C86 C 0.4515(5) 0.3488(5) 0.9656(4) 0.0376(17) Uani 1 1 d . . . . .
H86A H 0.414315 0.303993 0.981109 0.056 Uiso 1 1 calc R U . . .
H86B H 0.436870 0.384375 1.001550 0.056 Uiso 1 1 calc R U . . .
H86C H 0.522894 0.309020 0.959122 0.056 Uiso 1 1 calc R U . . .
C87 C 0.6224(4) 0.4044(4) 0.7824(3) 0.0225(13) Uani 1 1 d . . . . .
H87A H 0.650303 0.436107 0.734741 0.027 Uiso 1 1 calc R U . . .
H87B H 0.577124 0.376884 0.775933 0.027 Uiso 1 1 calc R U . . .
C88 C 0.7060(5) 0.3191(5) 0.8199(4) 0.0332(16) Uani 1 1 d . . . . .
H88A H 0.739084 0.268174 0.793316 0.050 Uiso 1 1 calc R U . . .
H88B H 0.679129 0.288858 0.867805 0.050 Uiso 1 1 calc R U . . .
H88C H 0.753956 0.344977 0.823072 0.050 Uiso 1 1 calc R U . . .
C89 C 0.8893(4) 0.5756(4) 0.7198(3) 0.0235(14) Uani 1 1 d . . . . .
H89A H 0.940468 0.602511 0.689604 0.028 Uiso 1 1 calc R U . . .
H89B H 0.864507 0.553966 0.689755 0.028 Uiso 1 1 calc R U . . .
C90 C 0.9367(5) 0.4848(5) 0.7787(4) 0.0332(16) Uani 1 1 d . . . . .
H90A H 0.992613 0.434541 0.757761 0.050 Uiso 1 1 calc R U . . .
H90B H 0.887351 0.455497 0.807178 0.050 Uiso 1 1 calc R U . . .
H90C H 0.960716 0.505870 0.808976 0.050 Uiso 1 1 calc R U . . .
C91 C 0.8814(4) 0.7916(5) 0.7216(4) 0.0272(15) Uani 1 1 d . . . . .
H91A H 0.946041 0.738054 0.712342 0.033 Uiso 1 1 calc R U . . .
H91B H 0.887451 0.819728 0.756861 0.033 Uiso 1 1 calc R U . . .
C92 C 0.8577(5) 0.8753(5) 0.6522(3) 0.0327(16) Uani 1 1 d . . . . .
H92A H 0.907189 0.906941 0.636846 0.049 Uiso 1 1 calc R U . . .
H92B H 0.791431 0.925988 0.660280 0.049 Uiso 1 1 calc R U . . .
H92C H 0.859368 0.846262 0.615450 0.049 Uiso 1 1 calc R U . . .
C93 C 0.6081(5) 1.0953(4) 0.8265(4) 0.0270(15) Uani 1 1 d . . . . .
H93A H 0.597519 1.126313 0.864952 0.032 Uiso 1 1 calc R U . . .
H93B H 0.679450 1.052731 0.819457 0.032 Uiso 1 1 calc R U . . .
C94 C 0.5810(5) 1.1777(5) 0.7585(4) 0.0330(16) Uani 1 1 d . . . . .
H94A H 0.621589 1.218773 0.746303 0.050 Uiso 1 1 calc R U . . .
H94B H 0.510566 1.220313 0.765354 0.050 Uiso 1 1 calc R U . . .
H94C H 0.593464 1.147262 0.719929 0.050 Uiso 1 1 calc R U . . .
C95 C 0.3896(4) 1.1476(4) 0.9041(3) 0.0233(14) Uani 1 1 d . . . . .
H95A H 0.322734 1.177941 0.889210 0.028 Uiso 1 1 calc R U . . .
H95B H 0.422247 1.197194 0.881862 0.028 Uiso 1 1 calc R U . . .
C96 C 0.3790(5) 1.1244(5) 0.9844(3) 0.0311(15) Uani 1 1 d . . . . .
H96A H 0.334499 1.185251 0.999425 0.047 Uiso 1 1 calc R U . . .
H96B H 0.444373 1.101400 0.998845 0.047 Uiso 1 1 calc R U . . .
H96C H 0.351252 1.071538 1.006569 0.047 Uiso 1 1 calc R U . . .
C97 C 0.2423(4) 1.0562(4) 0.9177(3) 0.0170(12) Uani 1 1 d . . . . .
H97A H 0.235129 1.091498 0.950476 0.020 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 N4 2.002(4) . ?
Cu1 N2 2.004(4) . ?
Cu1 N3 2.004(4) . ?
Cu1 N1 2.005(4) . ?
Cu2 N5 1.991(4) . ?
Cu2 N8 1.994(4) . ?
Cu2 N7 1.997(5) . ?
Cu2 N6 2.004(4) . ?
Cl1 C44 1.733(6) . ?
Cl2 C48 1.737(6) . ?
N1 C4 1.366(7) . ?
N1 C1 1.395(6) . ?
N2 C9 1.372(6) . ?
N2 C6 1.386(7) . ?
N3 C11 1.379(6) . ?
N3 C14 1.380(7) . ?
N4 C16 1.366(7) . ?
N4 C19 1.381(6) . ?
N5 C64 1.369(7) . ?
N5 C61 1.399(7) . ?
N6 C66 1.376(7) . ?
N6 C69 1.378(7) . ?
N7 C74 1.365(7) . ?
N7 C71 1.382(7) . ?
N8 C79 1.369(6) . ?
N8 C76 1.383(7) . ?
N9 C41 1.312(7) . ?
N9 C38 1.411(6) . ?
N10 C49 1.355(7) . ?
N10 C52 1.387(7) . ?
C1 C20 1.404(7) . ?
C1 C2 1.460(7) . ?
C2 C3 1.338(8) . ?
C2 C21 1.520(7) . ?
C3 C4 1.454(7) . ?
C3 C23 1.526(7) . ?
C4 C5 1.387(7) . ?
C5 C6 1.373(7) . ?
C6 C7 1.440(8) . ?
C7 C8 1.371(7) . ?
C7 C25 1.498(7) . ?
C8 C9 1.438(7) . ?
C8 C27 1.503(7) . ?
C9 C10 1.381(7) . ?
C10 C11 1.376(7) . ?
C11 C12 1.445(7) . ?
C12 C13 1.355(8) . ?
C12 C29 1.498(7) . ?
C13 C14 1.447(7) . ?
C13 C31 1.508(7) . ?
C14 C15 1.375(8) . ?
C15 C16 1.375(7) . ?
C16 C17 1.444(7) . ?
C17 C18 1.349(7) . ?
C17 C33 1.516(8) . ?
C18 C19 1.480(7) . ?
C18 C35 1.510(7) . ?
C19 C20 1.392(7) . ?
C20 C37 1.490(7) . ?
C21 C22 1.523(8) . ?
C23 C24 1.519(8) . ?
C25 C26 1.501(9) . ?
C27 C28 1.516(9) . ?
C29 C30 1.535(8) . ?
C31 C32 1.509(9) . ?
C33 C34 1.493(9) . ?
C35 C36 1.530(8) . ?
C37 C38 1.343(8) . ?
C38 C39 1.447(7) . ?
C39 C40 1.326(7) . ?
C40 C41 1.471(7) . ?
C41 C42 1.447(7) . ?
C42 C49 1.363(7) . ?
C42 C43 1.484(7) . ?
C43 C44 1.397(8) . ?
C43 C48 1.404(8) . ?
C44 C45 1.380(8) . ?
C45 C46 1.380(9) . ?
C46 C47 1.373(9) . ?
C47 C48 1.363(8) . ?
C49 C50 1.465(7) . ?
C50 C51 1.329(8) . ?
C51 C52 1.459(7) . ?
C52 C97 1.338(8) . ?
C61 C80 1.394(8) . ?
C61 C62 1.452(8) . ?
C62 C63 1.349(8) . ?
C62 C81 1.518(8) . ?
C63 C64 1.445(8) . ?
C63 C83 1.517(8) . ?
C64 C65 1.372(7) . ?
C65 C66 1.372(8) . ?
C66 C67 1.467(7) . ?
C67 C68 1.350(8) . ?
C67 C85 1.512(8) . ?
C68 C69 1.452(7) . ?
C68 C87 1.500(8) . ?
C69 C70 1.362(7) . ?
C70 C71 1.392(7) . ?
C71 C72 1.446(8) . ?
C72 C73 1.369(7) . ?
C72 C89 1.492(8) . ?
C73 C74 1.443(7) . ?
C73 C91 1.516(8) . ?
C74 C75 1.388(7) . ?
C75 C76 1.363(8) . ?
C76 C77 1.448(7) . ?
C77 C78 1.358(8) . ?
C77 C93 1.521(8) . ?
C78 C79 1.456(7) . ?
C78 C95 1.514(7) . ?
C79 C80 1.411(8) . ?
C80 C97 1.482(7) . ?
C81 C82 1.514(9) . ?
C83 C84 1.517(9) . ?
C85 C86 1.505(9) . ?
C87 C88 1.509(8) . ?
C89 C90 1.522(9) . ?
C91 C92 1.540(9) . ?
C93 C94 1.520(9) . ?
C95 C96 1.520(9) . ?

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
N4 Cu1 N2 178.14(19) . . ?
N4 Cu1 N3 90.79(17) . . ?
N2 Cu1 N3 88.89(17) . . ?
N4 Cu1 N1 89.08(17) . . ?
N2 Cu1 N1 91.18(17) . . ?
N3 Cu1 N1 177.81(19) . . ?
N5 Cu2 N8 89.27(18) . . ?
N5 Cu2 N7 178.4(2) . . ?
N8 Cu2 N7 91.19(18) . . ?
N5 Cu2 N6 90.67(17) . . ?
N8 Cu2 N6 178.95(18) . . ?
N7 Cu2 N6 88.90(17) . . ?
C4 N1 C1 106.7(4) . . ?
C4 N1 Cu1 125.0(3) . . ?
C1 N1 Cu1 128.2(3) . . ?
C9 N2 C6 104.4(4) . . ?
C9 N2 Cu1 128.4(3) . . ?
C6 N2 Cu1 127.2(3) . . ?
C11 N3 C14 104.9(4) . . ?
C11 N3 Cu1 128.1(3) . . ?
C14 N3 Cu1 127.0(3) . . ?
C16 N4 C19 105.8(4) . . ?
C16 N4 Cu1 125.4(3) . . ?
C19 N4 Cu1 128.8(3) . . ?
C64 N5 C61 106.1(4) . . ?
C64 N5 Cu2 125.6(4) . . ?
C61 N5 Cu2 128.2(4) . . ?
C66 N6 C69 106.0(4) . . ?
C66 N6 Cu2 125.8(4) . . ?
C69 N6 Cu2 128.0(4) . . ?
C74 N7 C71 105.4(4) . . ?
C74 N7 Cu2 127.2(4) . . ?
C71 N7 Cu2 127.4(3) . . ?
C79 N8 C76 106.5(4) . . ?
C79 N8 Cu2 128.6(4) . . ?
C76 N8 Cu2 124.9(3) . . ?
C41 N9 C38 106.1(4) . . ?
C49 N10 C52 111.8(4) . . ?
N1 C1 C20 123.5(4) . . ?
N1 C1 C2 108.4(4) . . ?
C20 C1 C2 127.9(5) . . ?
C3 C2 C1 107.7(4) . . ?
C3 C2 C21 123.9(5) . . ?
C1 C2 C21 128.4(5) . . ?
C2 C3 C4 107.3(5) . . ?
C2 C3 C23 128.9(5) . . ?
C4 C3 C23 123.8(5) . . ?
N1 C4 C5 126.3(5) . . ?
N1 C4 C3 109.8(4) . . ?
C5 C4 C3 123.8(5) . . ?
C6 C5 C4 126.9(5) . . ?
C5 C6 N2 123.2(5) . . ?
C5 C6 C7 125.3(5) . . ?
N2 C6 C7 111.5(4) . . ?
C8 C7 C6 105.9(5) . . ?
C8 C7 C25 127.4(5) . . ?
C6 C7 C25 126.7(5) . . ?
C7 C8 C9 106.7(5) . . ?
C7 C8 C27 128.6(5) . . ?
C9 C8 C27 124.7(5) . . ?
N2 C9 C10 123.9(5) . . ?
N2 C9 C8 111.5(4) . . ?
C10 C9 C8 124.6(5) . . ?
C11 C10 C9 126.4(5) . . ?
C10 C11 N3 124.0(5) . . ?
C10 C11 C12 125.1(5) . . ?
N3 C11 C12 110.8(4) . . ?
C13 C12 C11 106.8(4) . . ?
C13 C12 C29 129.0(5) . . ?
C11 C12 C29 124.2(5) . . ?
C12 C13 C14 106.6(5) . . ?
C12 C13 C31 129.0(5) . . ?
C14 C13 C31 124.4(5) . . ?
C15 C14 N3 124.0(5) . . ?
C15 C14 C13 125.2(5) . . ?
N3 C14 C13 110.8(5) . . ?
C14 C15 C16 126.2(5) . . ?
N4 C16 C15 126.5(5) . . ?
N4 C16 C17 111.3(5) . . ?
C15 C16 C17 122.2(5) . . ?
C18 C17 C16 107.1(5) . . ?
C18 C17 C33 127.9(5) . . ?
C16 C17 C33 125.0(5) . . ?
C17 C18 C19 106.3(5) . . ?
C17 C18 C35 122.9(5) . . ?
C19 C18 C35 130.6(5) . . ?
N4 C19 C20 124.1(5) . . ?
N4 C19 C18 109.4(4) . . ?
C20 C19 C18 126.5(5) . . ?
C19 C20 C1 125.6(5) . . ?
C19 C20 C37 117.4(5) . . ?
C1 C20 C37 117.0(4) . . ?
C2 C21 C22 111.8(5) . . ?
C24 C23 C3 114.6(5) . . ?
C7 C25 C26 115.2(5) . . ?
C8 C27 C28 113.3(5) . . ?
C12 C29 C30 112.7(5) . . ?
C13 C31 C32 114.5(5) . . ?
C34 C33 C17 114.5(5) . . ?
C18 C35 C36 113.1(5) . . ?
C38 C37 C20 125.2(5) . . ?
C37 C38 N9 120.3(5) . . ?
C37 C38 C39 130.8(5) . . ?
N9 C38 C39 108.9(5) . . ?
C40 C39 C38 107.2(5) . . ?
C39 C40 C41 106.7(5) . . ?
N9 C41 C42 122.4(5) . . ?
N9 C41 C40 111.1(5) . . ?
C42 C41 C40 126.5(5) . . ?
C49 C42 C41 120.5(5) . . ?
C49 C42 C43 120.1(5) . . ?
C41 C42 C43 119.4(5) . . ?
C44 C43 C48 114.7(5) . . ?
C44 C43 C42 123.9(5) . . ?
C48 C43 C42 121.4(5) . . ?
C45 C44 C43 122.7(5) . . ?
C45 C44 Cl1 117.8(5) . . ?
C43 C44 Cl1 119.5(4) . . ?
C44 C45 C46 119.8(6) . . ?
C47 C46 C45 119.5(6) . . ?
C48 C47 C46 119.9(6) . . ?
C47 C48 C43 123.3(5) . . ?
C47 C48 Cl2 117.6(5) . . ?
C43 C48 Cl2 119.1(4) . . ?
N10 C49 C42 124.7(5) . . ?
N10 C49 C50 105.6(5) . . ?
C42 C49 C50 129.6(5) . . ?
C51 C50 C49 108.8(5) . . ?
C50 C51 C52 108.7(5) . . ?
C97 C52 N10 125.3(5) . . ?
C97 C52 C51 129.7(5) . . ?
N10 C52 C51 105.0(4) . . ?
C80 C61 N5 123.7(5) . . ?
C80 C61 C62 126.8(5) . . ?
N5 C61 C62 109.3(5) . . ?
C63 C62 C61 106.7(5) . . ?
C63 C62 C81 123.1(5) . . ?
C61 C62 C81 130.2(5) . . ?
C62 C63 C64 108.0(5) . . ?
C62 C63 C83 127.7(6) . . ?
C64 C63 C83 124.3(5) . . ?
N5 C64 C65 125.7(5) . . ?
N5 C64 C63 109.8(5) . . ?
C65 C64 C63 124.2(5) . . ?
C66 C65 C64 125.5(5) . . ?
C65 C66 N6 125.1(5) . . ?
C65 C66 C67 125.5(5) . . ?
N6 C66 C67 109.3(5) . . ?
C68 C67 C66 107.5(5) . . ?
C68 C67 C85 128.5(5) . . ?
C66 C67 C85 123.9(5) . . ?
C67 C68 C69 106.3(5) . . ?
C67 C68 C87 129.6(5) . . ?
C69 C68 C87 124.0(5) . . ?
C70 C69 N6 124.0(5) . . ?
C70 C69 C68 124.9(5) . . ?
N6 C69 C68 110.7(5) . . ?
C69 C70 C71 125.5(5) . . ?
N7 C71 C70 124.7(5) . . ?
N7 C71 C72 110.9(5) . . ?
C70 C71 C72 124.3(5) . . ?
C73 C72 C71 105.8(5) . . ?
C73 C72 C89 130.0(5) . . ?
C71 C72 C89 124.1(5) . . ?
C72 C73 C74 107.0(5) . . ?
C72 C73 C91 127.4(5) . . ?
C74 C73 C91 125.6(5) . . ?
N7 C74 C75 123.7(5) . . ?
N7 C74 C73 110.9(4) . . ?
C75 C74 C73 125.4(5) . . ?
C76 C75 C74 126.5(5) . . ?
C75 C76 N8 126.2(5) . . ?
C75 C76 C77 124.3(5) . . ?
N8 C76 C77 109.4(5) . . ?
C78 C77 C76 107.5(5) . . ?
C78 C77 C93 127.2(5) . . ?
C76 C77 C93 125.3(5) . . ?
C77 C78 C79 106.5(5) . . ?
C77 C78 C95 124.1(5) . . ?
C79 C78 C95 129.1(5) . . ?
N8 C79 C80 124.3(5) . . ?
N8 C79 C78 110.1(5) . . ?
C80 C79 C78 125.6(5) . . ?
C61 C80 C79 124.2(5) . . ?
C61 C80 C97 117.0(5) . . ?
C79 C80 C97 118.3(5) . . ?
C82 C81 C62 114.4(6) . . ?
C84 C83 C63 113.4(6) . . ?
C86 C85 C67 112.2(5) . . ?
C68 C87 C88 113.0(5) . . ?
C72 C89 C90 112.8(5) . . ?
C73 C91 C92 112.2(5) . . ?
C94 C93 C77 111.9(5) . . ?
C78 C95 C96 111.7(5) . . ?
C52 C97 C80 122.0(5) . . ?

_refine_diff_density_max         0.849
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.107



