# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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 2308954'
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.	2025-06-05 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 N10 Ni2'
_chemical_formula_weight         1494.07

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   14.646(6)
_cell_length_b                   15.152(6)
_cell_length_c                   21.438(8)
_cell_angle_alpha                74.290(10)
_cell_angle_beta                 88.570(10)
_cell_angle_gamma                63.779(9)
_cell_volume                     4084(3)
_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      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.577
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.944
_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            48842
_diffrn_reflns_av_unetI/netI     0.1801
_diffrn_reflns_av_R_equivalents  0.1459
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15176
_reflns_number_gt                8742
_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)+(0.0903P)²+38.2027P] 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         15176
_refine_ls_number_parameters     944
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.1388
_refine_ls_wR_factor_ref         0.3157
_refine_ls_wR_factor_gt          0.2806
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.060
_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
Ni1 Ni 0.54509(8) 0.09319(8) 0.39368(6) 0.0171(3) Uani 1 1 d . . . . .
Ni2 Ni 0.51489(10) 0.55669(10) 0.14514(7) 0.0372(4) Uani 1 1 d . . . . .
Cl1 Cl 0.0460(2) 0.8921(2) 0.37841(16) 0.0530(8) Uani 1 1 d . . . . .
Cl2 Cl -0.0809(2) 0.7104(3) 0.23909(18) 0.0628(10) Uani 1 1 d . . . . .
N1 N 0.4450(5) 0.1812(5) 0.3180(4) 0.0237(17) Uani 1 1 d . . . . .
N2 N 0.5194(5) -0.0223(5) 0.3942(4) 0.0221(17) Uani 1 1 d . . . . .
N3 N 0.6448(5) 0.0054(5) 0.4700(4) 0.0183(16) Uani 1 1 d . U . . .
N4 N 0.5747(5) 0.2058(5) 0.3910(4) 0.0261(18) Uani 1 1 d . U . . .
N5 N 0.5042(6) 0.6871(6) 0.1463(4) 0.035(2) Uani 1 1 d . . . . .
N6 N 0.6448(6) 0.4847(6) 0.2006(4) 0.036(2) Uani 1 1 d . . . . .
N7 N 0.5252(6) 0.4262(7) 0.1444(5) 0.049(2) Uani 1 1 d . U . . .
N8 N 0.3877(7) 0.6276(7) 0.0903(5) 0.049(3) Uani 1 1 d . . . . .
N9 N 0.2343(6) 0.6281(5) 0.2707(4) 0.0272(18) Uani 1 1 d . . . . .
N10 N 0.1703(5) 0.8153(5) 0.1941(4) 0.0276(18) Uani 1 1 d . . . . .
H10A H 0.221324 0.753091 0.201474 0.033 Uiso 1 1 calc R U . . .
C1 C 0.4012(7) 0.2863(6) 0.2910(5) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.3255(8) 0.3206(7) 0.2356(5) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.3298(7) 0.2317(7) 0.2276(5) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.4008(7) 0.1478(7) 0.2794(5) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.4163(7) 0.0484(7) 0.2898(5) 0.027(2) Uani 1 1 d . . . . .
H5A H 0.389678 0.033358 0.256182 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4669(6) -0.0301(7) 0.3445(5) 0.023(2) Uani 1 1 d . U . . .
C7 C 0.4683(6) -0.1308(6) 0.3619(5) 0.023(2) Uani 1 1 d . . . . .
C8 C 0.5160(6) -0.1802(7) 0.4234(5) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.5499(6) -0.1151(6) 0.4432(4) 0.0188(19) Uani 1 1 d . U . . .
C10 C 0.6115(6) -0.1432(6) 0.4992(4) 0.0201(19) Uani 1 1 d . . . . .
H10B H 0.620900 -0.203833 0.532103 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6610(6) -0.0887(6) 0.5109(5) 0.023(2) Uani 1 1 d . . . . .
C12 C 0.7432(7) -0.1286(7) 0.5615(5) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.7795(6) -0.0594(7) 0.5512(5) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.7191(6) 0.0248(7) 0.4946(4) 0.022(2) Uani 1 1 d . . . . .
C15 C 0.7268(7) 0.1130(6) 0.4717(5) 0.028(2) Uani 1 1 d . . . . .
H15A H 0.784726 0.115468 0.488619 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6572(6) 0.2004(7) 0.4257(5) 0.025(2) Uani 1 1 d . U . . .
C17 C 0.6572(6) 0.2985(7) 0.4123(5) 0.029(2) Uani 1 1 d . . . . .
C18 C 0.5681(7) 0.3702(7) 0.3719(5) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.5168(7) 0.3115(6) 0.3586(5) 0.027(2) Uani 1 1 d . . . . .
C20 C 0.4327(6) 0.3487(6) 0.3135(4) 0.0205(19) Uani 1 1 d . U . . .
C21 C 0.2613(9) 0.4260(8) 0.1889(6) 0.049(3) Uani 1 1 d . . . . .
H21A H 0.257486 0.419581 0.144428 0.059 Uiso 1 1 calc R U . . .
H21B H 0.295046 0.470249 0.188184 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1532(9) 0.4772(9) 0.2076(8) 0.073(5) Uani 1 1 d . . . . .
H22A H 0.117345 0.547959 0.179200 0.110 Uiso 1 1 calc R U . . .
H22B H 0.156585 0.477782 0.253046 0.110 Uiso 1 1 calc R U . . .
H22C H 0.116210 0.438819 0.202469 0.110 Uiso 1 1 calc R U . . .
C23 C 0.2631(9) 0.2235(8) 0.1775(5) 0.043(3) Uani 1 1 d . . . . .
H23A H 0.238488 0.286212 0.139937 0.052 Uiso 1 1 calc R U . . .
H23B H 0.305935 0.164178 0.161363 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1711(8) 0.2104(9) 0.2041(6) 0.051(3) Uani 1 1 d . . . . .
H24A H 0.130368 0.209159 0.169099 0.077 Uiso 1 1 calc R U . . .
H24B H 0.128970 0.267895 0.221198 0.077 Uiso 1 1 calc R U . . .
H24C H 0.194800 0.145692 0.239218 0.077 Uiso 1 1 calc R U . . .
C25 C 0.4196(8) -0.1635(7) 0.3182(5) 0.032(2) Uani 1 1 d . . . . .
H25A H 0.455008 -0.239430 0.329101 0.038 Uiso 1 1 calc R U . . .
H25B H 0.429580 -0.135605 0.272580 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3055(8) -0.1288(9) 0.3229(6) 0.049(3) Uani 1 1 d . U . . .
H26A H 0.281105 -0.161426 0.298221 0.073 Uiso 1 1 calc R U . . .
H26B H 0.268166 -0.053900 0.304820 0.073 Uiso 1 1 calc R U . . .
H26C H 0.293898 -0.148622 0.368705 0.073 Uiso 1 1 calc R U . . .
C27 C 0.5403(7) -0.2882(7) 0.4641(5) 0.028(2) Uani 1 1 d . . . . .
H27A H 0.486079 -0.305185 0.452711 0.034 Uiso 1 1 calc R U . . .
H27B H 0.539765 -0.290805 0.510725 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6451(9) -0.3695(8) 0.4538(6) 0.047(3) Uani 1 1 d . . . . .
H28A H 0.659129 -0.437059 0.483360 0.071 Uiso 1 1 calc R U . . .
H28B H 0.698757 -0.351336 0.462971 0.071 Uiso 1 1 calc R U . . .
H28C H 0.643949 -0.371792 0.408604 0.071 Uiso 1 1 calc R U . . .
C29 C 0.7839(8) -0.2327(8) 0.6111(5) 0.044(3) Uani 1 1 d . . . . .
H29A H 0.727038 -0.251049 0.620983 0.053 Uiso 1 1 calc R U . . .
H29B H 0.810236 -0.228977 0.651949 0.053 Uiso 1 1 calc R U . . .
C30 C 0.8687(9) -0.3166(8) 0.5886(7) 0.064(4) Uani 1 1 d . . . . .
H30A H 0.891030 -0.382593 0.622331 0.096 Uiso 1 1 calc R U . . .
H30B H 0.926700 -0.300649 0.580696 0.096 Uiso 1 1 calc R U . . .
H30C H 0.843277 -0.320891 0.548216 0.096 Uiso 1 1 calc R U . . .
C31 C 0.8708(6) -0.0657(7) 0.5874(5) 0.031(2) Uani 1 1 d . . . . .
H31A H 0.887489 -0.117203 0.630655 0.037 Uiso 1 1 calc R U . . .
H31B H 0.853284 0.001696 0.594257 0.037 Uiso 1 1 calc R U . . .
C32 C 0.9636(7) -0.0957(8) 0.5496(6) 0.042(3) Uani 1 1 d . . . . .
H32A H 1.016279 -0.084542 0.568766 0.063 Uiso 1 1 calc R U . . .
H32B H 0.943531 -0.053512 0.504013 0.063 Uiso 1 1 calc R U . . .
H32C H 0.991007 -0.168415 0.551673 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7369(8) 0.3184(7) 0.4407(6) 0.041(3) Uani 1 1 d . . . . .
H33A H 0.737685 0.380667 0.411020 0.049 Uiso 1 1 calc R U . . .
H33B H 0.805088 0.259793 0.443451 0.049 Uiso 1 1 calc R U . . .
C34 C 0.7180(9) 0.3329(8) 0.5074(6) 0.048(3) Uani 1 1 d . . . . .
H34A H 0.772130 0.344988 0.523621 0.073 Uiso 1 1 calc R U . . .
H34B H 0.718061 0.271094 0.537147 0.073 Uiso 1 1 calc R U . . .
H34C H 0.651464 0.392140 0.504729 0.073 Uiso 1 1 calc R U . . .
C35 C 0.5337(8) 0.4845(7) 0.3480(6) 0.042(3) Uani 1 1 d . . . . .
H35A H 0.498165 0.511880 0.303314 0.051 Uiso 1 1 calc R U . . .
H35B H 0.594414 0.497492 0.346189 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4625(7) 0.5401(7) 0.3919(5) 0.033(2) Uani 1 1 d . . . . .
H36A H 0.438632 0.614267 0.373686 0.049 Uiso 1 1 calc R U . . .
H36B H 0.499102 0.516798 0.435414 0.049 Uiso 1 1 calc R U . . .
H36C H 0.403579 0.525197 0.395177 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3740(7) 0.4616(7) 0.2836(5) 0.027(2) Uani 1 1 d . . . . .
H37A H 0.398532 0.492514 0.246876 0.033 Uiso 1 1 calc R U . . .
C38 C 0.2884(7) 0.5231(7) 0.3049(5) 0.027(2) Uani 1 1 d . . . . .
C39 C 0.2369(7) 0.4967(7) 0.3604(5) 0.033(2) Uani 1 1 d . . . . .
H39A H 0.259476 0.431864 0.392287 0.040 Uiso 1 1 calc R U . . .
C40 C 0.1500(7) 0.5835(7) 0.3575(5) 0.029(2) Uani 1 1 d . . . . .
H40A H 0.098387 0.590517 0.386144 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1506(6) 0.6653(7) 0.3012(4) 0.022(2) Uani 1 1 d . . . . .
C42 C 0.0740(6) 0.7702(6) 0.2797(5) 0.022(2) Uani 1 1 d . . . . .
C43 C -0.0226(7) 0.8023(7) 0.3106(5) 0.031(2) Uani 1 1 d . . . . .
C44 C -0.1007(7) 0.7789(8) 0.2954(6) 0.036(3) Uani 1 1 d . . . . .
C45 C -0.1925(8) 0.8074(9) 0.3233(6) 0.049(3) Uani 1 1 d . . . . .
H45A H -0.242518 0.788608 0.312399 0.059 Uiso 1 1 calc R U . . .
C46 C -0.2095(8) 0.8633(8) 0.3670(6) 0.042(3) Uani 1 1 d . . . . .
H46A H -0.271927 0.883335 0.386294 0.051 Uiso 1 1 calc R U . . .
C47 C -0.1370(7) 0.8907(8) 0.3834(6) 0.039(3) Uani 1 1 d . . . . .
H47A H -0.149023 0.929631 0.413415 0.046 Uiso 1 1 calc R U . . .
C48 C -0.0469(8) 0.8603(7) 0.3550(5) 0.035(2) Uani 1 1 d . . . . .
C49 C 0.0887(6) 0.8397(7) 0.2290(5) 0.027(2) Uani 1 1 d . . . . .
C50 C 0.0242(7) 0.9509(7) 0.2012(5) 0.035(3) Uani 1 1 d . U . . .
H50A H -0.038393 0.990797 0.215781 0.043 Uiso 1 1 calc R U . . .
C51 C 0.0681(8) 0.9867(7) 0.1521(6) 0.040(3) Uani 1 1 d . U . . .
H51A H 0.041439 1.056241 0.126192 0.048 Uiso 1 1 calc R U . . .
C52 C 0.1635(7) 0.9023(8) 0.1443(6) 0.038(3) Uani 1 1 d . . . . .
C61 C 0.4176(7) 0.7851(7) 0.1291(5) 0.033(2) Uani 1 1 d . . . . .
C62 C 0.4464(8) 0.8592(8) 0.1401(5) 0.037(3) Uani 1 1 d . . . . .
C63 C 0.5476(8) 0.8134(8) 0.1621(6) 0.045(3) Uani 1 1 d . . . . .
C64 C 0.5838(8) 0.7047(9) 0.1653(6) 0.045(3) Uani 1 1 d . . . . .
C65 C 0.6791(8) 0.6297(9) 0.1936(7) 0.055(4) Uani 1 1 d . . . . .
H65A H 0.728358 0.650922 0.202202 0.066 Uiso 1 1 calc R U . . .
C66 C 0.7085(8) 0.5259(8) 0.2105(7) 0.049(3) Uani 1 1 d . . . . .
C67 C 0.8027(9) 0.4489(9) 0.2527(7) 0.056(4) Uani 1 1 d . . . . .
C68 C 0.7935(9) 0.3599(10) 0.2660(7) 0.058(4) Uani 1 1 d . . . . .
C69 C 0.6979(8) 0.3804(8) 0.2349(6) 0.043(3) Uani 1 1 d . . . . .
C70 C 0.6654(8) 0.3098(8) 0.2327(6) 0.044(3) Uani 1 1 d . . . . .
H70A H 0.697828 0.243732 0.263604 0.053 Uiso 1 1 calc R U . . .
C71 C 0.5905(8) 0.3283(8) 0.1897(6) 0.043(3) Uani 1 1 d . U . . .
C72 C 0.5736(8) 0.2497(9) 0.1740(8) 0.060(4) Uani 1 1 d . U . . .
C73 C 0.5068(9) 0.2950(9) 0.1204(8) 0.056(4) Uani 1 1 d . . . . .
C74 C 0.4753(9) 0.4060(11) 0.1035(9) 0.077(5) Uani 1 1 d . . . . .
C75 C 0.3959(11) 0.4792(11) 0.0579(9) 0.086(5) Uani 1 1 d . . . . .
H75A H 0.367973 0.457901 0.028734 0.103 Uiso 1 1 calc R U . . .
C76 C 0.3536(11) 0.5852(11) 0.0521(10) 0.091(6) Uani 1 1 d . . . . .
C77 C 0.2591(14) 0.6626(14) 0.0155(12) 0.125(8) Uani 1 1 d . U . . .
C78 C 0.2305(11) 0.7509(12) 0.0317(10) 0.092(6) Uani 1 1 d . . . . .
C79 C 0.3134(8) 0.7294(9) 0.0785(6) 0.049(3) Uani 1 1 d . . . . .
C80 C 0.3246(7) 0.8008(7) 0.1042(6) 0.038(3) Uani 1 1 d . . . . .
C81 C 0.3808(9) 0.9748(8) 0.1262(6) 0.045(3) Uani 1 1 d . . . . .
H81A H 0.413556 1.000798 0.151645 0.054 Uiso 1 1 calc R U . . .
H81B H 0.313157 0.987396 0.141734 0.054 Uiso 1 1 calc R U . . .
C82 C 0.3643(11) 1.0362(10) 0.0544(6) 0.064(4) Uani 1 1 d . . . . .
H82A H 0.317611 1.108699 0.049323 0.096 Uiso 1 1 calc R U . . .
H82B H 0.334467 1.009361 0.028357 0.096 Uiso 1 1 calc R U . . .
H82C H 0.430075 1.030016 0.039553 0.096 Uiso 1 1 calc R U . . .
C83 C 0.6142(11) 0.8566(9) 0.1787(8) 0.069(4) Uani 1 1 d . . . . .
H83A H 0.573008 0.913459 0.197279 0.083 Uiso 1 1 calc R U . . .
H83B H 0.669528 0.802608 0.212768 0.083 Uiso 1 1 calc R U . . .
C84 C 0.6605(12) 0.8952(13) 0.1236(9) 0.089(5) Uani 1 1 d . . . . .
H84A H 0.714833 0.907186 0.139637 0.134 Uiso 1 1 calc R U . . .
H84B H 0.608117 0.959819 0.094805 0.134 Uiso 1 1 calc R U . . .
H84C H 0.689616 0.844453 0.099259 0.134 Uiso 1 1 calc R U . . .
C85 C 0.8876(10) 0.4653(10) 0.2722(8) 0.079(5) Uani 1 1 d . . . . .
H85A H 0.896698 0.516510 0.236055 0.095 Uiso 1 1 calc R U . . .
H85B H 0.951752 0.400039 0.281869 0.095 Uiso 1 1 calc R U . . .
C86 C 0.8642(12) 0.5057(12) 0.3359(9) 0.086(5) Uani 1 1 d . . . . .
H86A H 0.924218 0.509545 0.351617 0.129 Uiso 1 1 calc R U . . .
H86B H 0.848819 0.457963 0.370180 0.129 Uiso 1 1 calc R U . . .
H86C H 0.805320 0.574024 0.324724 0.129 Uiso 1 1 calc R U . . .
C87 C 0.8702(11) 0.2512(10) 0.3048(7) 0.072(5) Uani 1 1 d . . . . .
H87A H 0.917661 0.255150 0.334823 0.086 Uiso 1 1 calc R U . . .
H87B H 0.832943 0.216277 0.331482 0.086 Uiso 1 1 calc R U . . .
C88 C 0.9311(10) 0.1889(10) 0.2604(7) 0.071(4) Uani 1 1 d . . . . .
H88A H 0.983587 0.122029 0.286744 0.107 Uiso 1 1 calc R U . . .
H88B H 0.964108 0.225810 0.231735 0.107 Uiso 1 1 calc R U . . .
H88C H 0.885139 0.178629 0.233889 0.107 Uiso 1 1 calc R U . . .
C89 C 0.6292(9) 0.1369(9) 0.2088(9) 0.081(5) Uani 1 1 d . . . . .
H89A H 0.585333 0.104385 0.203563 0.098 Uiso 1 1 calc R U . . .
H89B H 0.640893 0.127580 0.255918 0.098 Uiso 1 1 calc R U . . .
C90 C 0.7317(10) 0.0823(10) 0.1840(10) 0.098(7) Uani 1 1 d . . . . .
H90A H 0.766055 0.010076 0.210262 0.148 Uiso 1 1 calc R U . . .
H90B H 0.774724 0.115527 0.187557 0.148 Uiso 1 1 calc R U . . .
H90C H 0.720300 0.086040 0.138324 0.148 Uiso 1 1 calc R U . . .
C91 C 0.4602(10) 0.2461(12) 0.0872(9) 0.079(5) Uani 1 1 d . . . . .
H91A H 0.472356 0.177992 0.116305 0.095 Uiso 1 1 calc R U . . .
H91B H 0.385345 0.289863 0.076945 0.095 Uiso 1 1 calc R U . . .
C92 C 0.5072(14) 0.2351(17) 0.0282(7) 0.106(7) Uani 1 1 d . . . . .
H92A H 0.467220 0.219518 0.000664 0.159 Uiso 1 1 calc R U . . .
H92B H 0.577070 0.178940 0.039030 0.159 Uiso 1 1 calc R U . . .
H92C H 0.509276 0.299227 0.004637 0.159 Uiso 1 1 calc R U . . .
C93 C 0.1876(13) 0.6371(16) -0.0229(9) 0.104(6) Uani 1 1 d . U . . .
H93A H 0.194833 0.567039 -0.002569 0.125 Uiso 1 1 calc R U . . .
H93B H 0.114764 0.688083 -0.027751 0.125 Uiso 1 1 calc R U . . .
C94 C 0.2281(14) 0.6448(16) -0.0785(9) 0.116(7) Uani 1 1 d . U . . .
H94A H 0.199325 0.620970 -0.107413 0.174 Uiso 1 1 calc R U . . .
H94B H 0.302502 0.602398 -0.070229 0.174 Uiso 1 1 calc R U . . .
H94C H 0.212642 0.716675 -0.099233 0.174 Uiso 1 1 calc R U . . .
C95 C 0.1363(10) 0.8519(12) 0.0023(10) 0.106(6) Uani 1 1 d . U . . .
H95A H 0.123952 0.863559 -0.045045 0.127 Uiso 1 1 calc R U . . .
H95B H 0.146200 0.909490 0.008856 0.127 Uiso 1 1 calc R U . . .
C96 C 0.0422(12) 0.8459(12) 0.0374(11) 0.116(7) Uani 1 1 d . U . . .
H96A H -0.018716 0.912326 0.021660 0.175 Uiso 1 1 calc R U . . .
H96B H 0.057327 0.829416 0.084624 0.175 Uiso 1 1 calc R U . . .
H96C H 0.029685 0.792358 0.027769 0.175 Uiso 1 1 calc R U . . .
C97 C 0.2313(8) 0.8993(8) 0.1021(6) 0.049(3) Uani 1 1 d . . . . .
H97A H 0.220836 0.960701 0.069675 0.058 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
Ni1 N4 1.924(7) . ?
Ni1 N2 1.944(7) . ?
Ni1 N1 1.944(7) . ?
Ni1 N3 1.950(7) . ?
Ni2 N8 1.914(10) . ?
Ni2 N5 1.918(8) . ?
Ni2 N7 1.920(10) . ?
Ni2 N6 1.950(9) . ?
Cl1 C48 1.756(10) . ?
Cl2 C44 1.735(10) . ?
N1 C1 1.378(11) . ?
N1 C4 1.380(11) . ?
N2 C6 1.388(11) . ?
N2 C9 1.396(11) . ?
N3 C11 1.376(11) . ?
N3 C14 1.394(11) . ?
N4 C16 1.395(11) . ?
N4 C19 1.413(11) . ?
N5 C64 1.397(14) . ?
N5 C61 1.419(11) . ?
N6 C66 1.379(14) . ?
N6 C69 1.399(13) . ?
N7 C74 1.332(16) . ?
N7 C71 1.439(14) . ?
N8 C76 1.386(18) . ?
N8 C79 1.395(14) . ?
N9 C41 1.340(11) . ?
N9 C38 1.407(11) . ?
N10 C49 1.357(11) . ?
N10 C52 1.420(13) . ?
C1 C20 1.407(12) . ?
C1 C2 1.460(14) . ?
C2 C3 1.379(13) . ?
C2 C21 1.514(13) . ?
C3 C4 1.434(13) . ?
C3 C23 1.534(14) . ?
C4 C5 1.374(12) . ?
C5 C6 1.360(12) . ?
C6 C7 1.460(12) . ?
C7 C8 1.356(13) . ?
C7 C25 1.493(12) . ?
C8 C9 1.437(11) . ?
C8 C27 1.514(13) . ?
C9 C10 1.369(12) . ?
C10 C11 1.386(12) . ?
C11 C12 1.434(13) . ?
C12 C13 1.339(12) . ?
C12 C29 1.507(13) . ?
C13 C14 1.448(13) . ?
C13 C31 1.516(12) . ?
C14 C15 1.348(12) . ?
C15 C16 1.385(12) . ?
C16 C17 1.435(12) . ?
C17 C18 1.389(13) . ?
C17 C33 1.505(13) . ?
C18 C19 1.475(12) . ?
C18 C35 1.508(12) . ?
C19 C20 1.385(13) . ?
C20 C37 1.487(11) . ?
C21 C22 1.523(17) . ?
C23 C24 1.522(16) . ?
C25 C26 1.524(14) . ?
C27 C28 1.543(14) . ?
C29 C30 1.517(17) . ?
C31 C32 1.519(14) . ?
C33 C34 1.506(16) . ?
C35 C36 1.513(14) . ?
C37 C38 1.349(12) . ?
C38 C39 1.453(13) . ?
C39 C40 1.353(13) . ?
C40 C41 1.481(12) . ?
C41 C42 1.432(11) . ?
C42 C49 1.380(13) . ?
C42 C43 1.482(13) . ?
C43 C48 1.400(14) . ?
C43 C44 1.407(13) . ?
C44 C45 1.393(14) . ?
C45 C46 1.374(14) . ?
C46 C47 1.382(14) . ?
C47 C48 1.378(13) . ?
C49 C50 1.472(12) . ?
C50 C51 1.333(14) . ?
C51 C52 1.464(13) . ?
C52 C97 1.320(14) . ?
C61 C80 1.370(14) . ?
C61 C62 1.436(14) . ?
C62 C63 1.360(15) . ?
C62 C81 1.524(14) . ?
C63 C64 1.472(15) . ?
C63 C83 1.489(17) . ?
C64 C65 1.369(14) . ?
C65 C66 1.375(15) . ?
C66 C67 1.466(16) . ?
C67 C68 1.367(17) . ?
C67 C85 1.462(16) . ?
C68 C69 1.433(16) . ?
C68 C87 1.528(16) . ?
C69 C70 1.362(15) . ?
C70 C71 1.330(16) . ?
C71 C72 1.442(15) . ?
C72 C73 1.336(19) . ?
C72 C89 1.500(17) . ?
C73 C74 1.471(17) . ?
C73 C91 1.509(17) . ?
C74 C75 1.366(18) . ?
C75 C76 1.412(19) . ?
C76 C77 1.42(2) . ?
C77 C78 1.35(2) . ?
C77 C93 1.58(2) . ?
C78 C79 1.457(18) . ?
C78 C95 1.516(18) . ?
C79 C80 1.409(16) . ?
C80 C97 1.503(13) . ?
C81 C82 1.529(16) . ?
C83 C84 1.46(2) . ?
C85 C86 1.61(2) . ?
C87 C88 1.516(18) . ?
C89 C90 1.524(17) . ?
C91 C92 1.441(19) . ?
C93 C94 1.32(2) . ?
C95 C96 1.58(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
N4 Ni1 N2 177.7(3) . . ?
N4 Ni1 N1 88.5(3) . . ?
N2 Ni1 N1 91.5(3) . . ?
N4 Ni1 N3 91.4(3) . . ?
N2 Ni1 N3 88.6(3) . . ?
N1 Ni1 N3 179.6(3) . . ?
N8 Ni2 N5 89.0(4) . . ?
N8 Ni2 N7 91.0(4) . . ?
N5 Ni2 N7 179.7(4) . . ?
N8 Ni2 N6 179.7(4) . . ?
N5 Ni2 N6 90.9(4) . . ?
N7 Ni2 N6 89.1(4) . . ?
C1 N1 C4 104.6(7) . . ?
C1 N1 Ni1 130.3(6) . . ?
C4 N1 Ni1 125.1(6) . . ?
C6 N2 C9 105.1(7) . . ?
C6 N2 Ni1 126.7(6) . . ?
C9 N2 Ni1 128.3(6) . . ?
C11 N3 C14 103.8(7) . . ?
C11 N3 Ni1 129.7(6) . . ?
C14 N3 Ni1 126.5(6) . . ?
C16 N4 C19 104.2(7) . . ?
C16 N4 Ni1 126.3(6) . . ?
C19 N4 Ni1 129.3(6) . . ?
C64 N5 C61 104.7(8) . . ?
C64 N5 Ni2 125.9(7) . . ?
C61 N5 Ni2 129.4(7) . . ?
C66 N6 C69 104.6(9) . . ?
C66 N6 Ni2 126.5(7) . . ?
C69 N6 Ni2 128.7(8) . . ?
C74 N7 C71 105.6(10) . . ?
C74 N7 Ni2 128.6(9) . . ?
C71 N7 Ni2 125.8(8) . . ?
C76 N8 C79 106.4(10) . . ?
C76 N8 Ni2 124.8(8) . . ?
C79 N8 Ni2 128.8(8) . . ?
C41 N9 C38 105.7(8) . . ?
C49 N10 C52 111.8(7) . . ?
N1 C1 C20 122.1(8) . . ?
N1 C1 C2 111.6(8) . . ?
C20 C1 C2 126.2(8) . . ?
C3 C2 C1 105.0(9) . . ?
C3 C2 C21 123.1(10) . . ?
C1 C2 C21 131.5(9) . . ?
C2 C3 C4 107.2(9) . . ?
C2 C3 C23 126.9(9) . . ?
C4 C3 C23 125.6(9) . . ?
C5 C4 N1 125.9(8) . . ?
C5 C4 C3 122.5(8) . . ?
N1 C4 C3 111.5(8) . . ?
C6 C5 C4 124.8(9) . . ?
C5 C6 N2 123.9(8) . . ?
C5 C6 C7 125.6(8) . . ?
N2 C6 C7 110.3(8) . . ?
C8 C7 C6 106.3(8) . . ?
C8 C7 C25 130.2(8) . . ?
C6 C7 C25 123.4(8) . . ?
C7 C8 C9 107.9(8) . . ?
C7 C8 C27 128.0(8) . . ?
C9 C8 C27 123.9(9) . . ?
C10 C9 N2 124.3(8) . . ?
C10 C9 C8 125.1(8) . . ?
N2 C9 C8 110.3(8) . . ?
C9 C10 C11 124.1(8) . . ?
N3 C11 C10 123.0(8) . . ?
N3 C11 C12 112.3(7) . . ?
C10 C11 C12 124.3(8) . . ?
C13 C12 C11 106.2(9) . . ?
C13 C12 C29 128.6(9) . . ?
C11 C12 C29 125.0(8) . . ?
C12 C13 C14 107.8(8) . . ?
C12 C13 C31 128.6(9) . . ?
C14 C13 C31 123.6(8) . . ?
C15 C14 N3 124.1(9) . . ?
C15 C14 C13 125.7(8) . . ?
N3 C14 C13 110.0(7) . . ?
C14 C15 C16 125.4(9) . . ?
C15 C16 N4 124.3(8) . . ?
C15 C16 C17 123.2(9) . . ?
N4 C16 C17 112.2(8) . . ?
C18 C17 C16 107.0(8) . . ?
C18 C17 C33 127.5(8) . . ?
C16 C17 C33 125.4(9) . . ?
C17 C18 C19 106.0(8) . . ?
C17 C18 C35 125.4(9) . . ?
C19 C18 C35 128.6(9) . . ?
C20 C19 N4 122.5(8) . . ?
C20 C19 C18 126.5(8) . . ?
N4 C19 C18 110.3(8) . . ?
C19 C20 C1 124.4(8) . . ?
C19 C20 C37 118.8(8) . . ?
C1 C20 C37 116.8(8) . . ?
C2 C21 C22 112.5(11) . . ?
C24 C23 C3 114.0(9) . . ?
C7 C25 C26 114.0(8) . . ?
C8 C27 C28 112.8(8) . . ?
C12 C29 C30 113.1(9) . . ?
C13 C31 C32 111.2(8) . . ?
C17 C33 C34 112.8(9) . . ?
C18 C35 C36 111.7(9) . . ?
C38 C37 C20 124.5(9) . . ?
C37 C38 N9 120.4(9) . . ?
C37 C38 C39 129.1(9) . . ?
N9 C38 C39 110.6(8) . . ?
C40 C39 C38 106.0(8) . . ?
C39 C40 C41 107.2(8) . . ?
N9 C41 C42 122.7(8) . . ?
N9 C41 C40 110.6(8) . . ?
C42 C41 C40 126.7(8) . . ?
C49 C42 C41 120.1(8) . . ?
C49 C42 C43 120.5(8) . . ?
C41 C42 C43 119.5(8) . . ?
C48 C43 C44 113.9(9) . . ?
C48 C43 C42 124.6(8) . . ?
C44 C43 C42 121.5(9) . . ?
C45 C44 C43 123.3(9) . . ?
C45 C44 Cl2 118.6(8) . . ?
C43 C44 Cl2 118.1(8) . . ?
C46 C45 C44 118.9(10) . . ?
C45 C46 C47 120.9(9) . . ?
C48 C47 C46 118.4(10) . . ?
C47 C48 C43 124.6(9) . . ?
C47 C48 Cl1 117.7(8) . . ?
C43 C48 Cl1 117.7(8) . . ?
N10 C49 C42 124.5(8) . . ?
N10 C49 C50 105.7(8) . . ?
C42 C49 C50 129.7(8) . . ?
C51 C50 C49 108.9(8) . . ?
C50 C51 C52 109.6(9) . . ?
C97 C52 N10 124.2(9) . . ?
C97 C52 C51 131.8(10) . . ?
N10 C52 C51 104.0(8) . . ?
C80 C61 N5 122.4(9) . . ?
C80 C61 C62 128.5(9) . . ?
N5 C61 C62 109.1(9) . . ?
C63 C62 C61 110.2(9) . . ?
C63 C62 C81 121.5(10) . . ?
C61 C62 C81 128.2(10) . . ?
C62 C63 C64 104.7(10) . . ?
C62 C63 C83 131.0(11) . . ?
C64 C63 C83 124.3(10) . . ?
C65 C64 N5 125.1(11) . . ?
C65 C64 C63 122.7(11) . . ?
N5 C64 C63 111.3(9) . . ?
C64 C65 C66 124.7(11) . . ?
C65 C66 N6 123.6(10) . . ?
C65 C66 C67 123.0(11) . . ?
N6 C66 C67 112.3(9) . . ?
C68 C67 C85 129.2(12) . . ?
C68 C67 C66 103.9(11) . . ?
C85 C67 C66 126.9(11) . . ?
C67 C68 C69 109.5(11) . . ?
C67 C68 C87 128.9(12) . . ?
C69 C68 C87 121.5(12) . . ?
C70 C69 N6 123.4(11) . . ?
C70 C69 C68 126.6(11) . . ?
N6 C69 C68 109.8(10) . . ?
C71 C70 C69 123.5(11) . . ?
C70 C71 N7 126.2(10) . . ?
C70 C71 C72 124.3(11) . . ?
N7 C71 C72 108.8(11) . . ?
C73 C72 C71 107.4(11) . . ?
C73 C72 C89 127.2(13) . . ?
C71 C72 C89 125.2(13) . . ?
C72 C73 C74 107.4(11) . . ?
C72 C73 C91 127.4(12) . . ?
C74 C73 C91 124.7(13) . . ?
N7 C74 C75 124.3(13) . . ?
N7 C74 C73 110.7(12) . . ?
C75 C74 C73 124.4(13) . . ?
C74 C75 C76 123.1(14) . . ?
N8 C76 C75 124.8(14) . . ?
N8 C76 C77 108.6(13) . . ?
C75 C76 C77 125.7(15) . . ?
C78 C77 C76 110.1(15) . . ?
C78 C77 C93 125.6(15) . . ?
C76 C77 C93 122.3(15) . . ?
C77 C78 C79 105.1(13) . . ?
C77 C78 C95 126.4(15) . . ?
C79 C78 C95 128.2(14) . . ?
N8 C79 C80 123.4(10) . . ?
N8 C79 C78 109.7(11) . . ?
C80 C79 C78 126.6(11) . . ?
C61 C80 C79 122.4(9) . . ?
C61 C80 C97 119.1(10) . . ?
C79 C80 C97 118.5(10) . . ?
C62 C81 C82 114.7(10) . . ?
C84 C83 C63 114.3(13) . . ?
C67 C85 C86 109.7(13) . . ?
C88 C87 C68 111.6(11) . . ?
C72 C89 C90 113.3(12) . . ?
C92 C91 C73 108.1(12) . . ?
C94 C93 C77 97.7(18) . . ?
C78 C95 C96 107.9(15) . . ?
C52 C97 C80 121.5(10) . . ?

_refine_diff_density_max         1.241
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.124




####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2444834'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-06-05 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            'C90 H96 Cl4 Cu2 N10 O2'
_chemical_formula_weight         1618.64

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.8325(13)
_cell_length_b                   27.771(2)
_cell_length_c                   19.6630(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.232(3)
_cell_angle_gamma                90
_cell_volume                     8093.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_T_max  0.932
_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            98841
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.814
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14254
_reflns_number_gt                10069
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 Refined as a 2-component inversion 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)+(0.0456P)²+21.8840P] 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         14254
_refine_ls_number_parameters     990
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.047
_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 0.44205(3) 0.62389(2) 0.49214(2) 0.01791(13) Uani 1 1 d . . . . .
Cu2 Cu 0.57571(3) 0.92902(2) 0.49665(3) 0.02138(13) Uani 1 1 d . . . . .
Cl1 Cl 0.71978(9) 0.76489(5) 0.89299(6) 0.0400(3) Uani 1 1 d . . . . .
Cl2 Cl 1.02614(8) 0.76048(5) 0.75212(7) 0.0452(3) Uani 1 1 d . . . . .
O1 O 0.6082(2) 0.80638(11) 0.55948(15) 0.0289(7) Uani 1 1 d . . . . .
O2 O 0.8446(2) 0.98744(11) 0.68750(17) 0.0417(9) Uani 1 1 d . . . . .
N1 N 0.4110(2) 0.68280(11) 0.54361(16) 0.0190(7) Uani 1 1 d . . . . .
N2 N 0.3173(2) 0.59781(12) 0.50025(16) 0.0205(8) Uani 1 1 d . . . . .
N3 N 0.4756(2) 0.56322(11) 0.44436(16) 0.0182(7) Uani 1 1 d . . . . .
N4 N 0.5633(2) 0.65207(12) 0.47730(16) 0.0192(7) Uani 1 1 d . . . . .
N5 N 0.7088(2) 0.91840(12) 0.50480(17) 0.0226(8) Uani 1 1 d . . . . .
N6 N 0.5717(2) 0.90616(12) 0.39936(17) 0.0222(8) Uani 1 1 d . . . . .
N7 N 0.4421(2) 0.93843(12) 0.48875(17) 0.0228(8) Uani 1 1 d . . . . .
N8 N 0.5782(2) 0.94954(12) 0.59420(17) 0.0225(8) Uani 1 1 d . . . . .
N9 N 0.7202(2) 0.78404(12) 0.67240(17) 0.0216(8) Uani 1 1 d . . . . .
H9A H 0.722539 0.814884 0.662340 0.026 Uiso 1 1 calc R U . . .
N10 N 0.8075(2) 0.86501(12) 0.71620(17) 0.0236(8) Uani 1 1 d . . . . .
C1 C 0.4678(3) 0.71887(14) 0.5682(2) 0.0197(9) Uani 1 1 d . . . . .
C2 C 0.4182(3) 0.75150(14) 0.6118(2) 0.0216(9) Uani 1 1 d . . . . .
C3 C 0.3311(3) 0.73611(15) 0.6090(2) 0.0231(9) Uani 1 1 d . . . . .
C4 C 0.3272(3) 0.69376(15) 0.5674(2) 0.0225(9) Uani 1 1 d . . . . .
C5 C 0.2497(3) 0.66663(15) 0.5552(2) 0.0238(9) Uani 1 1 d . . . . .
H5A H 0.194515 0.680051 0.569350 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2452(3) 0.62220(15) 0.5247(2) 0.0223(9) Uani 1 1 d . . . . .
C7 C 0.1641(3) 0.59269(16) 0.5189(2) 0.0247(10) Uani 1 1 d . . . . .
C8 C 0.1896(3) 0.55004(15) 0.4926(2) 0.0236(9) Uani 1 1 d . . . . .
C9 C 0.2849(3) 0.55322(15) 0.4812(2) 0.0228(9) Uani 1 1 d . . . . .
C10 C 0.3358(3) 0.51745(15) 0.4534(2) 0.0242(10) Uani 1 1 d . . . . .
H10B H 0.307462 0.487164 0.445652 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4251(3) 0.52177(15) 0.4358(2) 0.0231(9) Uani 1 1 d . . . . .
C12 C 0.4749(3) 0.48567(15) 0.3992(2) 0.0247(10) Uani 1 1 d . . . . .
C13 C 0.5545(3) 0.50606(15) 0.3841(2) 0.0253(10) Uani 1 1 d . . . . .
C14 C 0.5542(3) 0.55425(15) 0.4128(2) 0.0217(9) Uani 1 1 d . . . . .
C15 C 0.6231(3) 0.58747(15) 0.4074(2) 0.0226(9) Uani 1 1 d . . . . .
H15A H 0.672873 0.578127 0.381343 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6268(3) 0.63274(15) 0.4360(2) 0.0203(9) Uani 1 1 d . . . . .
C17 C 0.7017(3) 0.66541(16) 0.4302(2) 0.0270(10) Uani 1 1 d . . . . .
C18 C 0.6855(3) 0.70427(18) 0.4699(2) 0.0336(11) Uani 1 1 d . U . . .
C19 C 0.5996(3) 0.69531(15) 0.5010(2) 0.0234(9) Uani 1 1 d . . . . .
C20 C 0.5559(3) 0.72444(15) 0.5478(2) 0.0228(9) Uani 1 1 d . . . . .
C21 C 0.4508(3) 0.79394(15) 0.6544(2) 0.0288(10) Uani 1 1 d . . . . .
H21A H 0.516813 0.790941 0.662957 0.035 Uiso 1 1 calc R U . . .
H21B H 0.422140 0.792575 0.699009 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4309(4) 0.84261(16) 0.6221(3) 0.0424(13) Uani 1 1 d . . . . .
H22A H 0.452807 0.868202 0.652853 0.064 Uiso 1 1 calc R U . . .
H22B H 0.365648 0.846103 0.613771 0.064 Uiso 1 1 calc R U . . .
H22C H 0.461332 0.844964 0.578904 0.064 Uiso 1 1 calc R U . . .
C23 C 0.2514(3) 0.75804(16) 0.6419(2) 0.0306(11) Uani 1 1 d . . . . .
H23A H 0.273361 0.780242 0.678279 0.037 Uiso 1 1 calc R U . . .
H23B H 0.216616 0.732171 0.663442 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1886(4) 0.78574(19) 0.5921(3) 0.0472(14) Uani 1 1 d . . . . .
H24A H 0.138201 0.799181 0.616715 0.071 Uiso 1 1 calc R U . . .
H24B H 0.165283 0.763840 0.556552 0.071 Uiso 1 1 calc R U . . .
H24C H 0.222183 0.811932 0.571303 0.071 Uiso 1 1 calc R U . . .
C25 C 0.0719(3) 0.60880(17) 0.5385(2) 0.0333(11) Uani 1 1 d . . . . .
H25A H 0.077224 0.625559 0.582920 0.040 Uiso 1 1 calc R U . . .
H25B H 0.033395 0.580089 0.544211 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0263(3) 0.6423(2) 0.4863(3) 0.0456(14) Uani 1 1 d . . . . .
H26A H -0.034241 0.650505 0.500841 0.068 Uiso 1 1 calc R U . . .
H26B H 0.021761 0.626179 0.441973 0.068 Uiso 1 1 calc R U . . .
H26C H 0.062106 0.671785 0.482534 0.068 Uiso 1 1 calc R U . . .
C27 C 0.1323(3) 0.50633(16) 0.4777(2) 0.0306(11) Uani 1 1 d . . . . .
H27A H 0.151473 0.491271 0.434967 0.037 Uiso 1 1 calc R U . . .
H27B H 0.068608 0.516396 0.470799 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1392(4) 0.46933(19) 0.5348(3) 0.0505(16) Uani 1 1 d . . . . .
H28A H 0.100833 0.441611 0.522989 0.076 Uiso 1 1 calc R U . . .
H28B H 0.119256 0.483880 0.577078 0.076 Uiso 1 1 calc R U . . .
H28C H 0.201970 0.458684 0.541160 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4391(3) 0.43645(15) 0.3803(2) 0.0308(11) Uani 1 1 d . . . . .
H29A H 0.403292 0.423984 0.417952 0.037 Uiso 1 1 calc R U . . .
H29B H 0.490534 0.414265 0.374564 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3800(4) 0.43707(17) 0.3145(3) 0.0435(14) Uani 1 1 d . . . . .
H30A H 0.359296 0.404316 0.303892 0.065 Uiso 1 1 calc R U . . .
H30B H 0.415204 0.449312 0.277083 0.065 Uiso 1 1 calc R U . . .
H30C H 0.327691 0.457987 0.320584 0.065 Uiso 1 1 calc R U . . .
C31 C 0.6285(3) 0.48578(16) 0.3435(2) 0.0299(10) Uani 1 1 d . . . . .
H31A H 0.621612 0.450375 0.340592 0.036 Uiso 1 1 calc R U . . .
H31B H 0.687278 0.492737 0.367000 0.036 Uiso 1 1 calc R U . . .
C32 C 0.6280(4) 0.50685(18) 0.2714(2) 0.0422(13) Uani 1 1 d . . . . .
H32A H 0.676747 0.492244 0.246188 0.063 Uiso 1 1 calc R U . . .
H32B H 0.637152 0.541763 0.274041 0.063 Uiso 1 1 calc R U . . .
H32C H 0.569955 0.500013 0.247951 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7784(3) 0.65712(18) 0.3837(2) 0.0317(11) Uani 1 1 d . . . . .
H33A H 0.798724 0.623280 0.388235 0.038 Uiso 1 1 calc R U . . .
H33B H 0.829575 0.678115 0.398121 0.038 Uiso 1 1 calc R U . . .
C34 C 0.7527(3) 0.66727(19) 0.3094(2) 0.0405(12) Uani 1 1 d . . . . .
H34A H 0.804930 0.661410 0.281541 0.061 Uiso 1 1 calc R U . . .
H34B H 0.733650 0.700909 0.304450 0.061 Uiso 1 1 calc R U . . .
H34C H 0.703054 0.646018 0.294506 0.061 Uiso 1 1 calc R U . . .
C35 C 0.7446(4) 0.7513(3) 0.4693(4) 0.094(3) Uani 1 1 d . U . . .
H35A H 0.764058 0.757093 0.422389 0.112 Uiso 1 1 calc R U . . .
H35B H 0.707028 0.779023 0.482425 0.112 Uiso 1 1 calc R U . . .
C36 C 0.8203(5) 0.7490(3) 0.5129(4) 0.093(2) Uani 1 1 d . U . . .
H36A H 0.855147 0.778822 0.509428 0.139 Uiso 1 1 calc R U . . .
H36B H 0.857796 0.721579 0.500352 0.139 Uiso 1 1 calc R U . . .
H36C H 0.801499 0.744944 0.559808 0.139 Uiso 1 1 calc R U . . .
C37 C 0.6111(3) 0.76482(16) 0.5800(2) 0.0241(9) Uani 1 1 d . . . . .
C38 C 0.6683(3) 0.75064(15) 0.6382(2) 0.0226(9) Uani 1 1 d . . . . .
C39 C 0.6822(3) 0.70652(15) 0.6697(2) 0.0243(9) Uani 1 1 d . . . . .
H39A H 0.654327 0.676926 0.656832 0.029 Uiso 1 1 calc R U . . .
C40 C 0.7443(3) 0.71339(15) 0.7238(2) 0.0254(10) Uani 1 1 d . . . . .
H40A H 0.766552 0.689378 0.754556 0.030 Uiso 1 1 calc R U . . .
C41 C 0.7680(3) 0.76228(14) 0.7246(2) 0.0209(9) Uani 1 1 d . . . . .
C42 C 0.8292(3) 0.78797(15) 0.7708(2) 0.0232(9) Uani 1 1 d . . . . .
C43 C 0.8753(3) 0.75939(15) 0.8261(2) 0.0259(10) Uani 1 1 d . . . . .
C44 C 0.8306(3) 0.74620(15) 0.8844(2) 0.0294(11) Uani 1 1 d . . . . .
C45 C 0.8723(4) 0.71990(16) 0.9364(2) 0.0376(12) Uani 1 1 d . . . . .
H45A H 0.840049 0.711250 0.975316 0.045 Uiso 1 1 calc R U . . .
C46 C 0.9607(4) 0.70642(17) 0.9312(3) 0.0430(14) Uani 1 1 d . . . . .
H46A H 0.989441 0.687942 0.966451 0.052 Uiso 1 1 calc R U . . .
C47 C 1.0082(3) 0.71949(17) 0.8752(3) 0.0405(13) Uani 1 1 d . . . . .
H47A H 1.069863 0.710709 0.872247 0.049 Uiso 1 1 calc R U . . .
C48 C 0.9654(3) 0.74553(16) 0.8232(2) 0.0330(11) Uani 1 1 d . . . . .
C49 C 0.8478(3) 0.83524(15) 0.7668(2) 0.0243(10) Uani 1 1 d . . . . .
C50 C 0.9091(3) 0.86428(16) 0.8133(2) 0.0363(12) Uani 1 1 d . . . . .
H50 H 0.940762 0.854077 0.853674 0.044 Uiso 1 1 calc R U . . .
C51 C 0.9086(3) 0.91312(17) 0.7811(2) 0.0345(12) Uani 1 1 d . . . . .
H51 H 0.943287 0.940678 0.793878 0.041 Uiso 1 1 calc R U . . .
C52 C 0.8401(3) 0.90773(15) 0.7239(2) 0.0274(10) Uani 1 1 d . . . . .
C61 C 0.7667(3) 0.92502(14) 0.5608(2) 0.0218(9) Uani 1 1 d . . . . .
C62 C 0.8593(3) 0.91500(15) 0.5421(2) 0.0256(10) Uani 1 1 d . . . . .
C63 C 0.8555(3) 0.90264(16) 0.4753(2) 0.0290(10) Uani 1 1 d . . . . .
C64 C 0.7623(3) 0.90404(16) 0.4528(2) 0.0268(10) Uani 1 1 d . . . . .
C65 C 0.7319(3) 0.89188(17) 0.3877(2) 0.0297(10) Uani 1 1 d . . . . .
H65A H 0.776380 0.882369 0.356928 0.036 Uiso 1 1 calc R U . . .
C66 C 0.6434(3) 0.89212(15) 0.3627(2) 0.0252(10) Uani 1 1 d . . . . .
C67 C 0.6142(3) 0.87602(16) 0.2950(2) 0.0283(10) Uani 1 1 d . . . . .
C68 C 0.5233(3) 0.88077(16) 0.2913(2) 0.0274(10) Uani 1 1 d . . . . .
C69 C 0.4971(3) 0.89972(15) 0.3562(2) 0.0242(9) Uani 1 1 d . . . . .
C70 C 0.4095(3) 0.90932(16) 0.3736(2) 0.0278(10) Uani 1 1 d . . . . .
H70A H 0.363112 0.903166 0.340063 0.033 Uiso 1 1 calc R U . . .
C71 C 0.3835(3) 0.92702(15) 0.4353(2) 0.0244(10) Uani 1 1 d . . . . .
C72 C 0.2916(3) 0.93675(16) 0.4517(2) 0.0291(10) Uani 1 1 d . . . . .
C73 C 0.2939(3) 0.95635(15) 0.5145(2) 0.0294(10) Uani 1 1 d . . . . .
C74 C 0.3878(3) 0.95658(15) 0.5377(2) 0.0258(10) Uani 1 1 d . . . . .
C75 C 0.4187(3) 0.97056(15) 0.6013(2) 0.0272(10) Uani 1 1 d . . . . .
H75A H 0.376323 0.985800 0.629230 0.033 Uiso 1 1 calc R U . . .
C76 C 0.5052(3) 0.96475(15) 0.6290(2) 0.0261(10) Uani 1 1 d . . . . .
C77 C 0.5284(3) 0.97104(15) 0.7000(2) 0.0296(11) Uani 1 1 d . . . . .
C78 C 0.6171(3) 0.96025(15) 0.7092(2) 0.0284(10) Uani 1 1 d . . . . .
C79 C 0.6498(3) 0.94820(14) 0.6425(2) 0.0234(9) Uani 1 1 d . . . . .
C80 C 0.7379(3) 0.93883(14) 0.6247(2) 0.0231(9) Uani 1 1 d . . . . .
C81 C 0.9470(3) 0.91428(17) 0.5841(2) 0.0329(11) Uani 1 1 d . . . . .
H81A H 0.940444 0.934148 0.625434 0.039 Uiso 1 1 calc R U . . .
H81B H 0.995437 0.928608 0.557382 0.039 Uiso 1 1 calc R U . . .
C82 C 0.9740(3) 0.86279(18) 0.6052(3) 0.0426(13) Uani 1 1 d . . . . .
H82A H 1.027188 0.863896 0.636249 0.064 Uiso 1 1 calc R U . . .
H82B H 0.987948 0.844147 0.564590 0.064 Uiso 1 1 calc R U . . .
H82C H 0.923908 0.847489 0.628066 0.064 Uiso 1 1 calc R U . . .
C83 C 0.9332(3) 0.89296(19) 0.4297(2) 0.0365(12) Uani 1 1 d . . . . .
H83A H 0.917097 0.865988 0.398657 0.044 Uiso 1 1 calc R U . . .
H83B H 0.986767 0.883142 0.458006 0.044 Uiso 1 1 calc R U . . .
C84 C 0.9568(3) 0.9369(2) 0.3879(3) 0.0475(14) Uani 1 1 d . . . . .
H84A H 1.005821 0.928846 0.357861 0.071 Uiso 1 1 calc R U . . .
H84B H 0.976121 0.963175 0.418405 0.071 Uiso 1 1 calc R U . . .
H84C H 0.903674 0.947114 0.360353 0.071 Uiso 1 1 calc R U . . .
C85 C 0.6761(3) 0.85807(18) 0.2424(2) 0.0374(12) Uani 1 1 d . . . . .
H85A H 0.640482 0.840053 0.207199 0.045 Uiso 1 1 calc R U . . .
H85B H 0.720097 0.835457 0.264080 0.045 Uiso 1 1 calc R U . . .
C86 C 0.7266(4) 0.8978(2) 0.2087(3) 0.0634(19) Uani 1 1 d . . . . .
H86A H 0.767857 0.883969 0.176271 0.095 Uiso 1 1 calc R U . . .
H86B H 0.761138 0.916213 0.243338 0.095 Uiso 1 1 calc R U . . .
H86C H 0.683606 0.919194 0.184572 0.095 Uiso 1 1 calc R U . . .
C87 C 0.4578(3) 0.86641(17) 0.2341(2) 0.0322(11) Uani 1 1 d . . . . .
H87A H 0.408283 0.847586 0.253481 0.039 Uiso 1 1 calc R U . . .
H87B H 0.489448 0.844988 0.202583 0.039 Uiso 1 1 calc R U . . .
C88 C 0.4169(4) 0.90791(18) 0.1934(2) 0.0409(13) Uani 1 1 d . . . . .
H88A H 0.372203 0.895482 0.159881 0.061 Uiso 1 1 calc R U . . .
H88B H 0.464548 0.924888 0.169946 0.061 Uiso 1 1 calc R U . . .
H88C H 0.387545 0.930212 0.224241 0.061 Uiso 1 1 calc R U . . .
C89 C 0.2110(3) 0.92525(17) 0.4065(3) 0.0343(11) Uani 1 1 d . . . . .
H89A H 0.223577 0.934756 0.359268 0.041 Uiso 1 1 calc R U . . .
H89B H 0.159008 0.944499 0.421093 0.041 Uiso 1 1 calc R U . . .
C90 C 0.1857(3) 0.87190(18) 0.4075(3) 0.0411(12) Uani 1 1 d . . . . .
H90A H 0.131940 0.866559 0.377929 0.062 Uiso 1 1 calc R U . . .
H90B H 0.173207 0.862216 0.454100 0.062 Uiso 1 1 calc R U . . .
H90C H 0.235895 0.852707 0.391050 0.062 Uiso 1 1 calc R U . . .
C91 C 0.2176(3) 0.97149(17) 0.5571(3) 0.0350(11) Uani 1 1 d . . . . .
H91A H 0.165715 0.981052 0.526861 0.042 Uiso 1 1 calc R U . . .
H91B H 0.236242 0.999976 0.584449 0.042 Uiso 1 1 calc R U . . .
C92 C 0.1877(3) 0.93153(18) 0.6049(3) 0.0374(12) Uani 1 1 d . . . . .
H92A H 0.137858 0.943190 0.631750 0.056 Uiso 1 1 calc R U . . .
H92B H 0.238498 0.922321 0.635589 0.056 Uiso 1 1 calc R U . . .
H92C H 0.167731 0.903502 0.578083 0.056 Uiso 1 1 calc R U . . .
C93 C 0.4606(3) 0.98427(18) 0.7525(2) 0.0388(12) Uani 1 1 d . . . . .
H93A H 0.424750 1.012138 0.735487 0.047 Uiso 1 1 calc R U . . .
H93B H 0.493647 0.994404 0.794826 0.047 Uiso 1 1 calc R U . . .
C94 C 0.3963(4) 0.9434(2) 0.7693(3) 0.0467(14) Uani 1 1 d . . . . .
H94A H 0.354456 0.954363 0.803336 0.070 Uiso 1 1 calc R U . . .
H94B H 0.431100 0.915882 0.787350 0.070 Uiso 1 1 calc R U . . .
H94C H 0.362193 0.933589 0.727872 0.070 Uiso 1 1 calc R U . . .
C95 C 0.6646(4) 0.95733(18) 0.7785(2) 0.0385(12) Uani 1 1 d . . . . .
H95A H 0.642981 0.983792 0.807400 0.046 Uiso 1 1 calc R U . . .
H95B H 0.730202 0.961747 0.773431 0.046 Uiso 1 1 calc R U . . .
C96 C 0.6481(4) 0.90891(19) 0.8139(3) 0.0477(14) Uani 1 1 d . . . . .
H96A H 0.683175 0.907727 0.857126 0.072 Uiso 1 1 calc R U . . .
H96B H 0.666757 0.882515 0.784512 0.072 Uiso 1 1 calc R U . . .
H96C H 0.583748 0.905637 0.822603 0.072 Uiso 1 1 calc R U . . .
C97 C 0.8102(3) 0.94796(16) 0.6791(2) 0.0276(10) Uani 1 1 d . . . . .
C1S C 0.5171(5) 0.7121(3) 0.7929(4) 0.095(3) Uani 1 1 d . . . . .
H1SA H 0.568580 0.698767 0.820437 0.114 Uiso 1 1 calc R U . . .
H1SB H 0.541324 0.733793 0.758180 0.114 Uiso 1 1 calc R U . . .
Cl3 Cl 0.4490(3) 0.74350(13) 0.84384(18) 0.217(2) Uani 1 1 d . . . . .
Cl4 Cl 0.45614(19) 0.66413(13) 0.75202(13) 0.1406(12) 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 1.987(3) . ?
Cu1 N4 1.993(3) . ?
Cu1 N2 1.998(3) . ?
Cu1 N3 2.001(3) . ?
Cu2 N5 1.996(3) . ?
Cu2 N7 1.999(3) . ?
Cu2 N8 2.000(3) . ?
Cu2 N6 2.014(3) . ?
Cl1 C44 1.738(5) . ?
Cl2 C48 1.743(5) . ?
O1 C37 1.223(5) . ?
O2 C97 1.218(5) . ?
N1 C4 1.379(5) . ?
N1 C1 1.385(5) . ?
N2 C6 1.369(5) . ?
N2 C9 1.375(5) . ?
N3 C14 1.366(5) . ?
N3 C11 1.380(5) . ?
N4 C16 1.376(5) . ?
N4 C19 1.389(5) . ?
N5 C64 1.378(5) . ?
N5 C61 1.383(5) . ?
N6 C66 1.364(5) . ?
N6 C69 1.379(5) . ?
N7 C71 1.374(5) . ?
N7 C74 1.374(5) . ?
N8 C76 1.370(5) . ?
N8 C79 1.398(5) . ?
N9 C41 1.365(5) . ?
N9 C38 1.366(5) . ?
N9 H9A 0.8800 . ?
N10 C52 1.288(5) . ?
N10 C49 1.408(5) . ?
C1 C20 1.391(6) . ?
C1 C2 1.465(6) . ?
C2 C3 1.360(6) . ?
C2 C21 1.514(6) . ?
C3 C4 1.432(6) . ?
C3 C23 1.498(6) . ?
C4 C5 1.388(6) . ?
C5 C6 1.373(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.456(6) . ?
C7 C8 1.352(6) . ?
C7 C25 1.503(6) . ?
C8 C9 1.443(6) . ?
C8 C27 1.504(6) . ?
C9 C10 1.374(6) . ?
C10 C11 1.387(6) . ?
C10 H10B 0.9500 . ?
C11 C12 1.453(6) . ?
C12 C13 1.352(6) . ?
C12 C29 1.507(6) . ?
C13 C14 1.452(6) . ?
C13 C31 1.493(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.377(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.443(6) . ?
C17 C18 1.358(6) . ?
C17 C33 1.505(6) . ?
C18 C19 1.456(6) . ?
C18 C35 1.573(8) . ?
C19 C20 1.402(6) . ?
C20 C37 1.513(6) . ?
C21 C22 1.518(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.532(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.524(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.523(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.535(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.533(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.521(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.389(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.452(6) . ?
C38 C39 1.385(6) . ?
C39 C40 1.393(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.402(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.448(6) . ?
C42 C49 1.344(6) . ?
C42 C43 1.490(6) . ?
C43 C48 1.395(6) . ?
C43 C44 1.395(6) . ?
C44 C45 1.383(6) . ?
C45 C46 1.371(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.379(8) . ?
C46 H46A 0.9500 . ?
C47 C48 1.385(6) . ?
C47 H47A 0.9500 . ?
C49 C50 1.500(6) . ?
C50 C51 1.497(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.493(6) . ?
C51 H51 0.9500 . ?
C52 C97 1.481(6) . ?
C61 C80 1.397(6) . ?
C61 C62 1.462(6) . ?
C62 C63 1.356(6) . ?
C62 C81 1.514(6) . ?
C63 C64 1.436(6) . ?
C63 C83 1.511(6) . ?
C64 C65 1.382(6) . ?
C65 C66 1.384(6) . ?
C65 H65A 0.9500 . ?
C66 C67 1.455(6) . ?
C67 C68 1.354(6) . ?
C67 C85 1.495(6) . ?
C68 C69 1.448(6) . ?
C68 C87 1.510(6) . ?
C69 C70 1.383(6) . ?
C70 C71 1.378(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.439(6) . ?
C72 C73 1.348(6) . ?
C72 C89 1.496(6) . ?
C73 C74 1.448(6) . ?
C73 C91 1.495(6) . ?
C74 C75 1.372(6) . ?
C75 C76 1.384(6) . ?
C75 H75A 0.9500 . ?
C76 C77 1.436(6) . ?
C77 C78 1.355(6) . ?
C77 C93 1.513(6) . ?
C78 C79 1.454(6) . ?
C78 C95 1.512(6) . ?
C79 C80 1.391(6) . ?
C80 C97 1.506(6) . ?
C81 C82 1.537(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.521(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.501(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.515(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.529(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.531(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.528(7) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.538(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C1S Cl3 1.692(8) . ?
C1S Cl4 1.783(10) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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 N4 88.85(13) . . ?
N1 Cu1 N2 91.37(13) . . ?
N4 Cu1 N2 175.64(13) . . ?
N1 Cu1 N3 177.35(13) . . ?
N4 Cu1 N3 91.14(13) . . ?
N2 Cu1 N3 88.85(13) . . ?
N5 Cu2 N7 179.00(14) . . ?
N5 Cu2 N8 89.09(14) . . ?
N7 Cu2 N8 91.05(14) . . ?
N5 Cu2 N6 91.26(14) . . ?
N7 Cu2 N6 88.57(14) . . ?
N8 Cu2 N6 178.08(14) . . ?
C4 N1 C1 105.5(3) . . ?
C4 N1 Cu1 125.8(3) . . ?
C1 N1 Cu1 128.5(3) . . ?
C6 N2 C9 105.7(3) . . ?
C6 N2 Cu1 125.9(3) . . ?
C9 N2 Cu1 128.3(3) . . ?
C14 N3 C11 105.2(3) . . ?
C14 N3 Cu1 126.8(3) . . ?
C11 N3 Cu1 128.0(3) . . ?
C16 N4 C19 105.7(3) . . ?
C16 N4 Cu1 125.1(3) . . ?
C19 N4 Cu1 129.1(3) . . ?
C64 N5 C61 105.7(3) . . ?
C64 N5 Cu2 125.4(3) . . ?
C61 N5 Cu2 128.8(3) . . ?
C66 N6 C69 105.1(3) . . ?
C66 N6 Cu2 126.7(3) . . ?
C69 N6 Cu2 128.2(3) . . ?
C71 N7 C74 104.5(3) . . ?
C71 N7 Cu2 128.7(3) . . ?
C74 N7 Cu2 126.9(3) . . ?
C76 N8 C79 105.2(3) . . ?
C76 N8 Cu2 125.6(3) . . ?
C79 N8 Cu2 129.0(3) . . ?
C41 N9 C38 109.6(3) . . ?
C41 N9 H9A 125.2 . . ?
C38 N9 H9A 125.2 . . ?
C52 N10 C49 108.1(3) . . ?
N1 C1 C20 123.1(4) . . ?
N1 C1 C2 109.8(4) . . ?
C20 C1 C2 126.8(4) . . ?
C3 C2 C1 106.3(4) . . ?
C3 C2 C21 123.4(4) . . ?
C1 C2 C21 130.4(4) . . ?
C2 C3 C4 107.4(4) . . ?
C2 C3 C23 128.2(4) . . ?
C4 C3 C23 124.4(4) . . ?
N1 C4 C5 125.0(4) . . ?
N1 C4 C3 111.0(4) . . ?
C5 C4 C3 124.0(4) . . ?
C6 C5 C4 126.1(4) . . ?
C6 C5 H5A 117.0 . . ?
C4 C5 H5A 117.0 . . ?
N2 C6 C5 125.0(4) . . ?
N2 C6 C7 110.4(4) . . ?
C5 C6 C7 124.4(4) . . ?
C8 C7 C6 106.3(4) . . ?
C8 C7 C25 129.0(4) . . ?
C6 C7 C25 124.7(4) . . ?
C7 C8 C9 107.2(4) . . ?
C7 C8 C27 128.1(4) . . ?
C9 C8 C27 124.6(4) . . ?
C10 C9 N2 124.6(4) . . ?
C10 C9 C8 125.1(4) . . ?
N2 C9 C8 110.3(4) . . ?
C9 C10 C11 125.6(4) . . ?
C9 C10 H10B 117.2 . . ?
C11 C10 H10B 117.2 . . ?
N3 C11 C10 124.1(4) . . ?
N3 C11 C12 110.6(4) . . ?
C10 C11 C12 124.9(4) . . ?
C13 C12 C11 106.5(4) . . ?
C13 C12 C29 128.9(4) . . ?
C11 C12 C29 124.5(4) . . ?
C12 C13 C14 106.6(4) . . ?
C12 C13 C31 128.7(4) . . ?
C14 C13 C31 124.6(4) . . ?
N3 C14 C15 124.0(4) . . ?
N3 C14 C13 111.1(4) . . ?
C15 C14 C13 124.9(4) . . ?
C16 C15 C14 126.4(4) . . ?
C16 C15 H15A 116.8 . . ?
C14 C15 H15A 116.8 . . ?
N4 C16 C15 125.5(4) . . ?
N4 C16 C17 110.3(4) . . ?
C15 C16 C17 124.0(4) . . ?
C18 C17 C16 107.5(4) . . ?
C18 C17 C33 128.7(4) . . ?
C16 C17 C33 123.7(4) . . ?
C17 C18 C19 106.4(4) . . ?
C17 C18 C35 123.0(4) . . ?
C19 C18 C35 129.9(4) . . ?
N4 C19 C20 122.4(4) . . ?
N4 C19 C18 110.0(4) . . ?
C20 C19 C18 127.7(4) . . ?
C1 C20 C19 126.1(4) . . ?
C1 C20 C37 117.4(4) . . ?
C19 C20 C37 116.5(4) . . ?
C2 C21 C22 114.1(4) . . ?
C2 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C2 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 113.5(4) . . ?
C3 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C3 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 113.2(4) . . ?
C7 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C7 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 112.3(4) . . ?
C8 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C8 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 112.4(4) . . ?
C12 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C12 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 C32 112.0(4) . . ?
C13 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C13 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 112.9(4) . . ?
C17 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C17 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C18 113.2(8) . . ?
C36 C35 H35A 108.9 . . ?
C18 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C18 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 121.9(4) . . ?
O1 C37 C20 123.3(4) . . ?
C38 C37 C20 114.8(4) . . ?
N9 C38 C39 108.0(4) . . ?
N9 C38 C37 120.3(4) . . ?
C39 C38 C37 131.7(4) . . ?
C38 C39 C40 107.7(4) . . ?
C38 C39 H39A 126.2 . . ?
C40 C39 H39A 126.2 . . ?
C39 C40 C41 107.4(4) . . ?
C39 C40 H40A 126.3 . . ?
C41 C40 H40A 126.3 . . ?
N9 C41 C40 107.4(3) . . ?
N9 C41 C42 123.3(4) . . ?
C40 C41 C42 129.4(4) . . ?
C49 C42 C41 124.7(4) . . ?
C49 C42 C43 118.3(4) . . ?
C41 C42 C43 117.0(4) . . ?
C48 C43 C44 116.6(4) . . ?
C48 C43 C42 122.0(4) . . ?
C44 C43 C42 121.4(4) . . ?
C45 C44 C43 122.2(5) . . ?
C45 C44 Cl1 118.9(4) . . ?
C43 C44 Cl1 118.9(3) . . ?
C46 C45 C44 119.4(5) . . ?
C46 C45 H45A 120.3 . . ?
C44 C45 H45A 120.3 . . ?
C45 C46 C47 120.5(4) . . ?
C45 C46 H46A 119.8 . . ?
C47 C46 H46A 119.8 . . ?
C46 C47 C48 119.5(5) . . ?
C46 C47 H47A 120.3 . . ?
C48 C47 H47A 120.3 . . ?
C47 C48 C43 121.8(5) . . ?
C47 C48 Cl2 118.6(4) . . ?
C43 C48 Cl2 119.5(3) . . ?
C42 C49 N10 122.2(4) . . ?
C42 C49 C50 127.6(4) . . ?
N10 C49 C50 110.2(4) . . ?
C51 C50 C49 103.7(4) . . ?
C51 C50 H50 128.1 . . ?
C49 C50 H50 128.1 . . ?
C52 C51 C50 102.7(4) . . ?
C52 C51 H51 128.7 . . ?
C50 C51 H51 128.7 . . ?
N10 C52 C97 121.5(4) . . ?
N10 C52 C51 115.0(4) . . ?
C97 C52 C51 123.5(4) . . ?
N5 C61 C80 123.4(4) . . ?
N5 C61 C62 109.5(4) . . ?
C80 C61 C62 127.1(4) . . ?
C63 C62 C61 106.8(4) . . ?
C63 C62 C81 121.8(4) . . ?
C61 C62 C81 131.3(4) . . ?
C62 C63 C64 107.1(4) . . ?
C62 C63 C83 128.0(4) . . ?
C64 C63 C83 124.7(4) . . ?
N5 C64 C65 125.5(4) . . ?
N5 C64 C63 110.8(4) . . ?
C65 C64 C63 123.7(4) . . ?
C64 C65 C66 126.8(4) . . ?
C64 C65 H65A 116.6 . . ?
C66 C65 H65A 116.6 . . ?
N6 C66 C65 124.2(4) . . ?
N6 C66 C67 111.2(4) . . ?
C65 C66 C67 124.6(4) . . ?
C68 C67 C66 106.2(4) . . ?
C68 C67 C85 129.3(4) . . ?
C66 C67 C85 124.5(4) . . ?
C67 C68 C69 106.7(4) . . ?
C67 C68 C87 128.6(4) . . ?
C69 C68 C87 124.5(4) . . ?
N6 C69 C70 124.2(4) . . ?
N6 C69 C68 110.7(4) . . ?
C70 C69 C68 125.1(4) . . ?
C71 C70 C69 125.8(4) . . ?
C71 C70 H70A 117.1 . . ?
C69 C70 H70A 117.1 . . ?
N7 C71 C70 124.4(4) . . ?
N7 C71 C72 111.2(4) . . ?
C70 C71 C72 124.4(4) . . ?
C73 C72 C71 106.9(4) . . ?
C73 C72 C89 128.5(4) . . ?
C71 C72 C89 124.6(4) . . ?
C72 C73 C74 106.3(4) . . ?
C72 C73 C91 129.3(4) . . ?
C74 C73 C91 124.3(4) . . ?
C75 C74 N7 123.9(4) . . ?
C75 C74 C73 124.8(4) . . ?
N7 C74 C73 111.2(4) . . ?
C74 C75 C76 126.7(4) . . ?
C74 C75 H75A 116.6 . . ?
C76 C75 H75A 116.6 . . ?
N8 C76 C75 125.3(4) . . ?
N8 C76 C77 111.1(4) . . ?
C75 C76 C77 123.5(4) . . ?
C78 C77 C76 107.2(4) . . ?
C78 C77 C93 129.1(4) . . ?
C76 C77 C93 123.5(4) . . ?
C77 C78 C79 106.7(4) . . ?
C77 C78 C95 123.2(4) . . ?
C79 C78 C95 129.8(4) . . ?
C80 C79 N8 122.0(4) . . ?
C80 C79 C78 128.3(4) . . ?
N8 C79 C78 109.6(4) . . ?
C79 C80 C61 127.0(4) . . ?
C79 C80 C97 116.2(4) . . ?
C61 C80 C97 116.7(4) . . ?
C62 C81 C82 111.6(4) . . ?
C62 C81 H81A 109.3 . . ?
C82 C81 H81A 109.3 . . ?
C62 C81 H81B 109.3 . . ?
C82 C81 H81B 109.3 . . ?
H81A C81 H81B 108.0 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C63 C83 C84 112.0(4) . . ?
C63 C83 H83A 109.2 . . ?
C84 C83 H83A 109.2 . . ?
C63 C83 H83B 109.2 . . ?
C84 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C67 C85 C86 113.0(4) . . ?
C67 C85 H85A 109.0 . . ?
C86 C85 H85A 109.0 . . ?
C67 C85 H85B 109.0 . . ?
C86 C85 H85B 109.0 . . ?
H85A C85 H85B 107.8 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C68 C87 C88 115.1(4) . . ?
C68 C87 H87A 108.5 . . ?
C88 C87 H87A 108.5 . . ?
C68 C87 H87B 108.5 . . ?
C88 C87 H87B 108.5 . . ?
H87A C87 H87B 107.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C72 C89 C90 112.9(4) . . ?
C72 C89 H89A 109.0 . . ?
C90 C89 H89A 109.0 . . ?
C72 C89 H89B 109.0 . . ?
C90 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C73 C91 C92 112.6(4) . . ?
C73 C91 H91A 109.1 . . ?
C92 C91 H91A 109.1 . . ?
C73 C91 H91B 109.1 . . ?
C92 C91 H91B 109.1 . . ?
H91A C91 H91B 107.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C77 C93 C94 113.8(4) . . ?
C77 C93 H93A 108.8 . . ?
C94 C93 H93A 108.8 . . ?
C77 C93 H93B 108.8 . . ?
C94 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C78 C95 C96 112.2(4) . . ?
C78 C95 H95A 109.2 . . ?
C96 C95 H95A 109.2 . . ?
C78 C95 H95B 109.2 . . ?
C96 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O2 C97 C52 119.0(4) . . ?
O2 C97 C80 122.1(4) . . ?
C52 C97 C80 119.0(4) . . ?
Cl3 C1S Cl4 110.4(5) . . ?
Cl3 C1S H1SA 109.6 . . ?
Cl4 C1S H1SA 109.6 . . ?
Cl3 C1S H1SB 109.6 . . ?
Cl4 C1S H1SB 109.6 . . ?
H1SA C1S H1SB 108.1 . . ?

_refine_diff_density_max         1.747
_refine_diff_density_min         -1.343
_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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2444835'
loop_
_audit_author_name
_audit_author_address
'Sankar Rath'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-06-05 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            'C95 H108 Cl2 Cu2 N10 O2'
_chemical_formula_weight         1619.89

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'
O O 0.0106 0.0060 '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                   13.663(3)
_cell_length_b                   24.416(6)
_cell_length_c                   25.603(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.301(6)
_cell_angle_gamma                90
_cell_volume                     8276(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.635
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.938
_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            91373
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_av_R_equivalents  0.1592
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.539
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15391
_reflns_number_gt                9583
_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 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)+(0.0609P)²+52.4273P] 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         15391
_refine_ls_number_parameters     1018
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1784
_refine_ls_R_factor_gt           0.1167
_refine_ls_wR_factor_ref         0.2525
_refine_ls_wR_factor_gt          0.2243
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.125
_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 0.50236(7) 0.47510(3) 0.40248(4) 0.0214(2) Uani 1 1 d . . . . .
Cu2 Cu 0.48667(8) 0.52965(4) 0.06103(4) 0.0342(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3587(2) 0.85238(11) 0.20944(11) 0.0626(7) Uani 1 1 d . . . . .
Cl2 Cl 0.7608(2) 0.83185(13) 0.27965(18) 0.1028(13) Uani 1 1 d . . . . .
O1 O 0.4939(4) 0.5814(2) 0.2010(2) 0.0333(13) Uani 1 1 d . . . . .
O2 O 0.5417(5) 0.7433(2) -0.0021(2) 0.0474(16) Uani 1 1 d . . . . .
N1 N 0.3975(4) 0.5027(2) 0.3392(2) 0.0242(14) Uani 1 1 d . . . . .
N2 N 0.3977(5) 0.4491(2) 0.4393(2) 0.0256(14) Uani 1 1 d . . . . .
N3 N 0.6072(4) 0.4436(2) 0.4637(2) 0.0252(14) Uani 1 1 d . . . . .
N4 N 0.6060(5) 0.5004(2) 0.3653(2) 0.0255(14) Uani 1 1 d . . . . .
N5 N 0.6048(5) 0.5789(2) 0.0672(3) 0.0349(17) Uani 1 1 d . . . . .
N6 N 0.5759(6) 0.4628(2) 0.0725(3) 0.0378(17) Uani 1 1 d . . . . .
N7 N 0.3701(5) 0.4796(2) 0.0580(3) 0.0345(16) Uani 1 1 d . . . . .
N8 N 0.3962(6) 0.5948(2) 0.0504(3) 0.0348(17) Uani 1 1 d . . . . .
N9 N 0.5246(5) 0.6915(2) 0.2259(2) 0.0269(15) Uani 1 1 d . . . . .
H9A H 0.518960 0.685092 0.191498 0.032 Uiso 1 1 calc R U . . .
N10 N 0.5403(5) 0.7465(2) 0.1360(3) 0.0329(16) Uani 1 1 d . . . . .
C1 C 0.4076(6) 0.5381(3) 0.2982(3) 0.0252(17) Uani 1 1 d . . . . .
C2 C 0.3085(6) 0.5486(3) 0.2630(3) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.2405(6) 0.5190(4) 0.2815(4) 0.044(2) Uani 1 1 d . . . . .
C4 C 0.2954(6) 0.4927(3) 0.3300(3) 0.0334(19) Uani 1 1 d . . . . .
C5 C 0.2505(6) 0.4642(3) 0.3649(3) 0.035(2) Uani 1 1 d . . . . .
H5A H 0.181060 0.455372 0.351621 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2955(6) 0.4471(3) 0.4170(3) 0.0272(17) Uani 1 1 d . . . . .
C7 C 0.2432(6) 0.4248(3) 0.4550(3) 0.0297(18) Uani 1 1 d . . . . .
C8 C 0.3145(6) 0.4149(3) 0.5011(3) 0.0286(18) Uani 1 1 d . . . . .
C9 C 0.4098(6) 0.4295(3) 0.4904(3) 0.0241(17) Uani 1 1 d . . . . .
C10 C 0.5031(6) 0.4198(3) 0.5243(3) 0.0281(18) Uani 1 1 d . . . . .
H10B H 0.504716 0.408839 0.560058 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5944(6) 0.4246(3) 0.5112(3) 0.0265(17) Uani 1 1 d . . . . .
C12 C 0.6930(6) 0.4090(3) 0.5462(3) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.7622(6) 0.4171(4) 0.5178(4) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.7079(6) 0.4398(3) 0.4666(3) 0.0328(19) Uani 1 1 d . . . . .
C15 C 0.7528(6) 0.4582(3) 0.4266(3) 0.037(2) Uani 1 1 d . . . . .
H15A H 0.822344 0.449771 0.431491 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7080(6) 0.4873(3) 0.3805(3) 0.0301(18) Uani 1 1 d . . . . .
C17 C 0.7596(6) 0.5118(3) 0.3447(3) 0.0312(18) Uani 1 1 d . . . . .
C18 C 0.6925(6) 0.5424(3) 0.3091(3) 0.0261(17) Uani 1 1 d . . . . .
C19 C 0.5954(5) 0.5349(3) 0.3209(3) 0.0241(16) Uani 1 1 d . . . . .
C20 C 0.5011(5) 0.5550(2) 0.2922(3) 0.0205(16) Uani 1 1 d . . . . .
C21 C 0.2767(7) 0.5863(4) 0.2133(5) 0.069(4) Uani 1 1 d . . . . .
H21A H 0.329404 0.585553 0.192789 0.083 Uiso 1 1 calc R U . . .
H21B H 0.213054 0.572592 0.189405 0.083 Uiso 1 1 calc R U . . .
C22 C 0.2622(9) 0.6428(4) 0.2293(5) 0.076(4) Uani 1 1 d . . . . .
H22A H 0.243339 0.665975 0.197079 0.115 Uiso 1 1 calc R U . . .
H22B H 0.325145 0.656432 0.252971 0.115 Uiso 1 1 calc R U . . .
H22C H 0.208408 0.643817 0.248459 0.115 Uiso 1 1 calc R U . . .
C23 C 0.1275(8) 0.5094(5) 0.2565(4) 0.072(4) Uani 1 1 d . . . . .
H23A H 0.112137 0.514435 0.216963 0.086 Uiso 1 1 calc R U . . .
H23B H 0.108891 0.471483 0.264006 0.086 Uiso 1 1 calc R U . . .
C24 C 0.0721(9) 0.5473(5) 0.2794(5) 0.079(4) Uani 1 1 d . . . . .
H24A H -0.000078 0.543396 0.262235 0.119 Uiso 1 1 calc R U . . .
H24B H 0.093978 0.584555 0.273750 0.119 Uiso 1 1 calc R U . . .
H24C H 0.083920 0.540204 0.318152 0.119 Uiso 1 1 calc R U . . .
C25 C 0.1313(7) 0.4145(4) 0.4437(4) 0.043(2) Uani 1 1 d . . . . .
H25A H 0.094933 0.446002 0.423472 0.051 Uiso 1 1 calc R U . . .
H25B H 0.111726 0.411994 0.478349 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0980(7) 0.3623(4) 0.4115(4) 0.059(3) Uani 1 1 d . . . . .
H26A H 0.024411 0.358736 0.404112 0.088 Uiso 1 1 calc R U . . .
H26B H 0.130015 0.330575 0.432305 0.088 Uiso 1 1 calc R U . . .
H26C H 0.118193 0.364071 0.377368 0.088 Uiso 1 1 calc R U . . .
C27 C 0.3008(7) 0.3893(3) 0.5523(3) 0.038(2) Uani 1 1 d . . . . .
H27A H 0.235919 0.401931 0.558682 0.046 Uiso 1 1 calc R U . . .
H27B H 0.355596 0.402104 0.582819 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3014(7) 0.3269(3) 0.5514(3) 0.039(2) Uani 1 1 d . . . . .
H28A H 0.285000 0.312894 0.584035 0.058 Uiso 1 1 calc R U . . .
H28B H 0.368486 0.313930 0.549848 0.058 Uiso 1 1 calc R U . . .
H28C H 0.251042 0.313878 0.519576 0.058 Uiso 1 1 calc R U . . .
C29 C 0.7065(7) 0.3868(3) 0.6024(3) 0.041(2) Uani 1 1 d . . . . .
H29A H 0.657313 0.404657 0.619591 0.049 Uiso 1 1 calc R U . . .
H29B H 0.775190 0.395896 0.624047 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6918(9) 0.3256(4) 0.6028(4) 0.061(3) Uani 1 1 d . . . . .
H30A H 0.703849 0.312766 0.640150 0.091 Uiso 1 1 calc R U . . .
H30B H 0.739549 0.307766 0.585328 0.091 Uiso 1 1 calc R U . . .
H30C H 0.622597 0.316558 0.583302 0.091 Uiso 1 1 calc R U . . .
C31 C 0.8783(9) 0.4125(5) 0.5375(4) 0.080(4) Uani 1 1 d . . . . .
H31A H 0.910979 0.445015 0.525982 0.096 Uiso 1 1 calc R U . . .
H31B H 0.898722 0.410346 0.577354 0.096 Uiso 1 1 calc R U . . .
C32 C 0.9082(9) 0.3634(6) 0.5140(5) 0.093(5) Uani 1 1 d . . . . .
H32A H 0.981824 0.359620 0.525018 0.139 Uiso 1 1 calc R U . . .
H32B H 0.886125 0.365676 0.474657 0.139 Uiso 1 1 calc R U . . .
H32C H 0.876785 0.331462 0.526521 0.139 Uiso 1 1 calc R U . . .
C33 C 0.8694(6) 0.5034(4) 0.3482(4) 0.047(2) Uani 1 1 d . . . . .
H33A H 0.907380 0.504580 0.386524 0.057 Uiso 1 1 calc R U . . .
H33B H 0.894199 0.533703 0.329184 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8895(7) 0.4493(4) 0.3238(4) 0.062(3) Uani 1 1 d . . . . .
H34A H 0.962414 0.444454 0.328741 0.093 Uiso 1 1 calc R U . . .
H34B H 0.856212 0.449097 0.285222 0.093 Uiso 1 1 calc R U . . .
H34C H 0.862815 0.419280 0.341652 0.093 Uiso 1 1 calc R U . . .
C35 C 0.7222(6) 0.5757(3) 0.2653(3) 0.037(2) Uani 1 1 d . . . . .
H35A H 0.792721 0.588396 0.278861 0.045 Uiso 1 1 calc R U . . .
H35B H 0.678381 0.608437 0.257465 0.045 Uiso 1 1 calc R U . . .
C36 C 0.7138(8) 0.5438(4) 0.2132(4) 0.059(3) Uani 1 1 d . . . . .
H36A H 0.735741 0.567022 0.187003 0.089 Uiso 1 1 calc R U . . .
H36B H 0.643414 0.532702 0.198420 0.089 Uiso 1 1 calc R U . . .
H36C H 0.756705 0.511145 0.220587 0.089 Uiso 1 1 calc R U . . .
C37 C 0.5044(6) 0.5953(3) 0.2476(3) 0.0239(17) Uani 1 1 d . . . . .
C38 C 0.5191(5) 0.6526(3) 0.2633(3) 0.0222(16) Uani 1 1 d . . . . .
C39 C 0.5312(6) 0.6790(3) 0.3121(3) 0.0305(18) Uani 1 1 d . . . . .
H39A H 0.531196 0.662147 0.345525 0.037 Uiso 1 1 calc R U . . .
C40 C 0.5435(6) 0.7347(3) 0.3038(3) 0.0328(19) Uani 1 1 d . . . . .
H40A H 0.552488 0.762590 0.330440 0.039 Uiso 1 1 calc R U . . .
C41 C 0.5404(6) 0.7422(3) 0.2497(3) 0.0271(17) Uani 1 1 d . . . . .
C42 C 0.5518(6) 0.7914(3) 0.2209(3) 0.0298(18) Uani 1 1 d . . . . .
C43 C 0.5587(7) 0.8445(3) 0.2504(3) 0.034(2) Uani 1 1 d . . . . .
C44 C 0.4730(7) 0.8757(3) 0.2475(3) 0.039(2) Uani 1 1 d . . . . .
C45 C 0.4779(9) 0.9261(4) 0.2731(4) 0.054(3) Uani 1 1 d . . . . .
H45A H 0.418001 0.946604 0.271074 0.065 Uiso 1 1 calc R U . . .
C46 C 0.5679(9) 0.9460(3) 0.3007(4) 0.052(3) Uani 1 1 d . . . . .
H46A H 0.570463 0.980194 0.318766 0.062 Uiso 1 1 calc R U . . .
C47 C 0.6543(9) 0.9183(4) 0.3033(4) 0.053(3) Uani 1 1 d . . . . .
H47A H 0.717141 0.933383 0.322222 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6510(8) 0.8670(3) 0.2778(4) 0.049(2) Uani 1 1 d . . . . .
C49 C 0.5543(7) 0.7927(3) 0.1686(3) 0.037(2) Uani 1 1 d . . . . .
C50 C 0.5678(7) 0.8406(3) 0.1372(4) 0.043(2) Uani 1 1 d . . . . .
H50A H 0.578013 0.877284 0.149573 0.052 Uiso 1 1 calc R U . . .
C51 C 0.5631(7) 0.8224(3) 0.0873(4) 0.043(2) Uani 1 1 d . . . . .
H51A H 0.569940 0.843626 0.057291 0.052 Uiso 1 1 calc R U . . .
C52 C 0.5454(7) 0.7642(3) 0.0880(3) 0.040(2) Uani 1 1 d . . . . .
C61 C 0.6070(7) 0.6354(3) 0.0652(3) 0.0332(19) Uani 1 1 d . . . . .
C62 C 0.7117(7) 0.6554(3) 0.0751(4) 0.043(2) Uani 1 1 d . . . . .
C63 C 0.7710(7) 0.6096(3) 0.0816(4) 0.043(2) Uani 1 1 d . . . . .
C64 C 0.7034(7) 0.5635(3) 0.0755(3) 0.038(2) Uani 1 1 d . . . . .
C65 C 0.7389(7) 0.5096(3) 0.0809(4) 0.041(2) Uani 1 1 d . . . . .
H65A H 0.809094 0.504021 0.084803 0.049 Uiso 1 1 calc R U . . .
C66 C 0.6790(7) 0.4637(3) 0.0810(3) 0.038(2) Uani 1 1 d . . . . .
C67 C 0.7195(7) 0.4091(3) 0.0918(4) 0.044(2) Uani 1 1 d . . . . .
C68 C 0.6415(7) 0.3754(3) 0.0889(3) 0.042(2) Uani 1 1 d . . . . .
C69 C 0.5526(6) 0.4093(3) 0.0772(3) 0.0305(19) Uani 1 1 d . . . . .
C70 C 0.4554(6) 0.3911(3) 0.0704(3) 0.034(2) Uani 1 1 d . . . . .
H70A H 0.445920 0.352670 0.072315 0.040 Uiso 1 1 calc R U . . .
C71 C 0.3694(7) 0.4237(3) 0.0608(3) 0.034(2) Uani 1 1 d . . . . .
C72 C 0.2695(7) 0.4023(3) 0.0552(4) 0.045(2) Uani 1 1 d . . . . .
C73 C 0.2065(7) 0.4463(3) 0.0483(4) 0.042(2) Uani 1 1 d . . . . .
C74 C 0.2712(7) 0.4940(3) 0.0500(3) 0.039(2) Uani 1 1 d . . . . .
C75 C 0.2357(7) 0.5476(3) 0.0433(4) 0.044(2) Uani 1 1 d . . . . .
H75A H 0.165053 0.552854 0.038162 0.053 Uiso 1 1 calc R U . . .
C76 C 0.2943(6) 0.5938(3) 0.0434(3) 0.034(2) Uani 1 1 d . . . . .
C77 C 0.2520(7) 0.6479(3) 0.0341(4) 0.043(2) Uani 1 1 d . . . . .
C78 C 0.3304(7) 0.6832(3) 0.0353(3) 0.0331(19) Uani 1 1 d . . . . .
C79 C 0.4218(6) 0.6487(3) 0.0464(3) 0.0325(19) Uani 1 1 d . . . . .
C80 C 0.5194(6) 0.6665(3) 0.0523(3) 0.0323(19) Uani 1 1 d . . . . .
C81 C 0.7556(8) 0.7122(4) 0.0838(4) 0.053(3) Uani 1 1 d . . . . .
H81A H 0.704753 0.739018 0.064807 0.064 Uiso 1 1 calc R U . . .
H81B H 0.814939 0.714622 0.068199 0.064 Uiso 1 1 calc R U . . .
C82 C 0.7878(8) 0.7270(4) 0.1438(5) 0.069(3) Uani 1 1 d . . . . .
H82A H 0.812057 0.764889 0.147802 0.104 Uiso 1 1 calc R U . . .
H82B H 0.841977 0.702335 0.162181 0.104 Uiso 1 1 calc R U . . .
H82C H 0.729855 0.723159 0.159691 0.104 Uiso 1 1 calc R U . . .
C83 C 0.8819(7) 0.6061(4) 0.0931(4) 0.052(3) Uani 1 1 d . . . . .
H83A H 0.908519 0.641758 0.084430 0.062 Uiso 1 1 calc R U . . .
H83B H 0.900162 0.578210 0.069021 0.062 Uiso 1 1 calc R U . . .
C84 C 0.9325(8) 0.5915(4) 0.1508(4) 0.057(3) Uani 1 1 d . . . . .
H84A H 1.006032 0.592343 0.155945 0.085 Uiso 1 1 calc R U . . .
H84B H 0.911631 0.554662 0.158759 0.085 Uiso 1 1 calc R U . . .
H84C H 0.912825 0.617977 0.175064 0.085 Uiso 1 1 calc R U . . .
C85 C 0.8304(7) 0.3939(4) 0.1047(5) 0.059(3) Uani 1 1 d . . . . .
H85A H 0.863521 0.413616 0.080012 0.071 Uiso 1 1 calc R U . . .
H85B H 0.836906 0.354091 0.098870 0.071 Uiso 1 1 calc R U . . .
C86 C 0.8842(8) 0.4081(5) 0.1634(4) 0.071(3) Uani 1 1 d . . . . .
H86A H 0.955913 0.398633 0.170153 0.106 Uiso 1 1 calc R U . . .
H86B H 0.853478 0.387343 0.188040 0.106 Uiso 1 1 calc R U . . .
H86C H 0.877364 0.447413 0.169446 0.106 Uiso 1 1 calc R U . . .
C87 C 0.6434(8) 0.3155(3) 0.1018(4) 0.048(2) Uani 1 1 d . . . . .
H87A H 0.699845 0.297727 0.090343 0.057 Uiso 1 1 calc R U . . .
H87B H 0.579574 0.298281 0.081659 0.057 Uiso 1 1 calc R U . . .
C88 C 0.6563(8) 0.3069(4) 0.1619(4) 0.054(3) Uani 1 1 d . . . . .
H88A H 0.655583 0.267557 0.169546 0.082 Uiso 1 1 calc R U . . .
H88B H 0.600810 0.324852 0.173247 0.082 Uiso 1 1 calc R U . . .
H88C H 0.720772 0.322627 0.181684 0.082 Uiso 1 1 calc R U . . .
C89 C 0.2480(9) 0.3425(4) 0.0570(5) 0.071(3) Uani 1 1 d D U . . .
H89A H 0.252207 0.327622 0.021686 0.085 Uiso 1 1 calc R U . . .
H89B H 0.305794 0.326733 0.084057 0.085 Uiso 1 1 calc R U . . .
C90 C 0.1659(15) 0.3208(6) 0.0672(10) 0.206(10) Uani 1 1 d D U . . .
H90A H 0.183713 0.302298 0.102235 0.309 Uiso 1 1 calc R U . . .
H90B H 0.136612 0.294151 0.038987 0.309 Uiso 1 1 calc R U . . .
H90C H 0.116560 0.349737 0.067800 0.309 Uiso 1 1 calc R U . . .
C91 C 0.0960(7) 0.4502(4) 0.0430(4) 0.056(3) Uani 1 1 d . . . . .
H91A H 0.064868 0.414099 0.031989 0.067 Uiso 1 1 calc R U . . .
H91B H 0.066730 0.476768 0.014149 0.067 Uiso 1 1 calc R U . . .
C92 C 0.0694(8) 0.4677(5) 0.0938(5) 0.078(4) Uani 1 1 d . . . . .
H92A H -0.003746 0.473236 0.086741 0.117 Uiso 1 1 calc R U . . .
H92B H 0.104270 0.502040 0.106685 0.117 Uiso 1 1 calc R U . . .
H92C H 0.090290 0.439286 0.121368 0.117 Uiso 1 1 calc R U . . .
C93 C 0.1435(7) 0.6623(4) 0.0251(4) 0.055(3) Uani 1 1 d . . . . .
H93A H 0.102410 0.634147 0.001830 0.066 Uiso 1 1 calc R U . . .
H93B H 0.131201 0.697760 0.005806 0.066 Uiso 1 1 calc R U . . .
C94 C 0.1093(9) 0.6667(5) 0.0767(6) 0.088(4) Uani 1 1 d . . . . .
H94A H 0.040807 0.681883 0.068829 0.131 Uiso 1 1 calc R U . . .
H94B H 0.155345 0.690846 0.101981 0.131 Uiso 1 1 calc R U . . .
H94C H 0.109552 0.630280 0.092774 0.131 Uiso 1 1 calc R U . . .
C95 C 0.3152(8) 0.7443(3) 0.0260(4) 0.045(2) Uani 1 1 d . . . . .
H95A H 0.256848 0.750161 -0.005234 0.054 Uiso 1 1 calc R U . . .
H95B H 0.375709 0.759631 0.016532 0.054 Uiso 1 1 calc R U . . .
C96 C 0.2970(8) 0.7756(4) 0.0743(4) 0.052(3) Uani 1 1 d . . . . .
H96A H 0.302758 0.814980 0.068464 0.078 Uiso 1 1 calc R U . . .
H96B H 0.347407 0.764551 0.106925 0.078 Uiso 1 1 calc R U . . .
H96C H 0.229220 0.767247 0.078488 0.078 Uiso 1 1 calc R U . . .
C97 C 0.5347(7) 0.7263(3) 0.0423(3) 0.035(2) Uani 1 1 d . . . . .
C1S C -0.1173(19) 0.2193(12) 0.8037(13) 0.231(14) Uani 1 1 d . . . . .
H1SA H -0.101528 0.185432 0.824548 0.347 Uiso 1 1 calc R U . . .
H1SB H -0.186337 0.217311 0.780819 0.347 Uiso 1 1 calc R U . . .
H1SC H -0.111760 0.250522 0.828289 0.347 Uiso 1 1 calc R U . . .
C2S C -0.0505(18) 0.2259(11) 0.7717(11) 0.191(11) Uani 1 1 d . . . . .
H2SA H -0.049433 0.189916 0.754088 0.229 Uiso 1 1 calc R U . . .
H2SB H 0.016378 0.229642 0.797512 0.229 Uiso 1 1 calc R U . . .
C3S C -0.0493(15) 0.2644(9) 0.7313(9) 0.154(8) Uani 1 1 d . . . . .
H3SA H -0.114023 0.259388 0.704006 0.185 Uiso 1 1 calc R U . . .
H3SB H -0.053547 0.300606 0.747972 0.185 Uiso 1 1 calc R U . . .
C4S C 0.0214(16) 0.2699(9) 0.7032(9) 0.167(9) Uani 1 1 d . . . . .
H4SA H 0.085413 0.275935 0.730720 0.200 Uiso 1 1 calc R U . . .
H4SB H 0.027254 0.233047 0.688006 0.200 Uiso 1 1 calc R U . . .
C5S C 0.025(2) 0.3021(18) 0.6663(13) 0.40(4) Uani 1 1 d . . . . .
H5SA H -0.002153 0.336975 0.676900 0.485 Uiso 1 1 calc R U . . .
H5SB H -0.027550 0.288546 0.634875 0.485 Uiso 1 1 calc R U . . .
C6S C 0.1073(16) 0.3179(8) 0.6447(8) 0.161(8) Uani 1 1 d . . . . .
H6SA H 0.108638 0.357852 0.641518 0.241 Uiso 1 1 calc R U . . .
H6SB H 0.099392 0.301313 0.609044 0.241 Uiso 1 1 calc R U . . .
H6SC H 0.170702 0.305284 0.668773 0.241 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 1.990(6) . ?
Cu1 N1 1.996(6) . ?
Cu1 N3 1.999(6) . ?
Cu1 N2 2.001(6) . ?
Cu2 N5 1.986(7) . ?
Cu2 N8 1.992(7) . ?
Cu2 N7 1.994(7) . ?
Cu2 N6 2.016(7) . ?
Cl1 C44 1.721(9) . ?
Cl2 C48 1.718(10) . ?
O1 C37 1.213(9) . ?
O2 C97 1.237(9) . ?
N1 C4 1.378(9) . ?
N1 C1 1.391(9) . ?
N2 C9 1.364(9) . ?
N2 C6 1.373(9) . ?
N3 C11 1.352(9) . ?
N3 C14 1.363(10) . ?
N4 C16 1.388(9) . ?
N4 C19 1.392(9) . ?
N5 C64 1.364(11) . ?
N5 C61 1.381(9) . ?
N6 C69 1.356(9) . ?
N6 C66 1.372(11) . ?
N7 C74 1.361(10) . ?
N7 C71 1.369(9) . ?
N8 C76 1.358(10) . ?
N8 C79 1.372(9) . ?
N9 C38 1.364(8) . ?
N9 C41 1.372(9) . ?
N9 H9A 0.8800 . ?
N10 C52 1.320(10) . ?
N10 C49 1.388(9) . ?
C1 C20 1.387(10) . ?
C1 C2 1.452(10) . ?
C2 C3 1.351(11) . ?
C2 C21 1.544(11) . ?
C3 C4 1.435(11) . ?
C3 C23 1.537(13) . ?
C4 C5 1.390(10) . ?
C5 C6 1.387(11) . ?
C5 H5A 0.9500 . ?
C6 C7 1.447(10) . ?
C7 C8 1.354(11) . ?
C7 C25 1.506(11) . ?
C8 C9 1.438(10) . ?
C8 C27 1.506(10) . ?
C9 C10 1.374(11) . ?
C10 C11 1.373(11) . ?
C10 H10B 0.9500 . ?
C11 C12 1.472(11) . ?
C12 C13 1.344(12) . ?
C12 C29 1.507(11) . ?
C13 C14 1.446(11) . ?
C13 C31 1.546(14) . ?
C14 C15 1.392(11) . ?
C15 C16 1.384(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.420(10) . ?
C17 C18 1.347(10) . ?
C17 C33 1.495(11) . ?
C18 C19 1.444(10) . ?
C18 C35 1.518(10) . ?
C19 C20 1.405(10) . ?
C20 C37 1.517(9) . ?
C21 C22 1.466(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.412(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.524(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.522(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.507(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.446(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.517(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.525(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.456(9) . ?
C38 C39 1.379(10) . ?
C39 C40 1.393(10) . ?
C39 H39A 0.9500 . ?
C40 C41 1.387(10) . ?
C40 H40A 0.9500 . ?
C41 C42 1.439(10) . ?
C42 C49 1.346(11) . ?
C42 C43 1.491(10) . ?
C43 C44 1.384(11) . ?
C43 C48 1.396(12) . ?
C44 C45 1.388(12) . ?
C45 C46 1.349(14) . ?
C45 H45A 0.9500 . ?
C46 C47 1.347(14) . ?
C46 H46A 0.9500 . ?
C47 C48 1.408(12) . ?
C47 H47A 0.9500 . ?
C49 C50 1.457(10) . ?
C50 C51 1.339(12) . ?
C50 H50A 0.9500 . ?
C51 C52 1.442(10) . ?
C51 H51A 0.9500 . ?
C52 C97 1.469(11) . ?
C61 C80 1.387(11) . ?
C61 C62 1.473(12) . ?
C62 C63 1.367(11) . ?
C62 C81 1.507(11) . ?
C63 C64 1.440(12) . ?
C63 C83 1.472(12) . ?
C64 C65 1.397(10) . ?
C65 C66 1.389(11) . ?
C65 H65A 0.9500 . ?
C66 C67 1.442(11) . ?
C67 C68 1.334(12) . ?
C67 C85 1.515(12) . ?
C68 C69 1.439(11) . ?
C68 C87 1.498(11) . ?
C69 C70 1.370(11) . ?
C70 C71 1.390(11) . ?
C70 H70A 0.9500 . ?
C71 C72 1.435(12) . ?
C72 C73 1.360(11) . ?
C72 C89 1.492(11) . ?
C73 C74 1.455(11) . ?
C73 C91 1.486(12) . ?
C74 C75 1.391(11) . ?
C75 C76 1.385(11) . ?
C75 H75A 0.9500 . ?
C76 C77 1.438(10) . ?
C77 C78 1.369(12) . ?
C77 C93 1.485(12) . ?
C78 C79 1.474(11) . ?
C78 C95 1.517(10) . ?
C79 C80 1.375(11) . ?
C80 C97 1.505(10) . ?
C81 C82 1.532(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.511(12) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.541(14) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.520(12) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.324(13) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.496(14) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.509(14) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.526(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C1S C2S 1.38(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.40(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.35(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.24(2) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.43(3) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N1 87.7(2) . . ?
N4 Cu1 N3 92.2(2) . . ?
N1 Cu1 N3 176.9(2) . . ?
N4 Cu1 N2 179.4(2) . . ?
N1 Cu1 N2 92.1(2) . . ?
N3 Cu1 N2 88.0(2) . . ?
N5 Cu2 N8 89.6(3) . . ?
N5 Cu2 N7 177.6(3) . . ?
N8 Cu2 N7 91.2(3) . . ?
N5 Cu2 N6 91.6(3) . . ?
N8 Cu2 N6 178.7(3) . . ?
N7 Cu2 N6 87.6(3) . . ?
C4 N1 C1 105.4(6) . . ?
C4 N1 Cu1 124.9(5) . . ?
C1 N1 Cu1 129.5(5) . . ?
C9 N2 C6 104.8(6) . . ?
C9 N2 Cu1 129.2(5) . . ?
C6 N2 Cu1 125.9(5) . . ?
C11 N3 C14 106.4(6) . . ?
C11 N3 Cu1 127.6(5) . . ?
C14 N3 Cu1 126.0(5) . . ?
C16 N4 C19 105.3(6) . . ?
C16 N4 Cu1 125.3(5) . . ?
C19 N4 Cu1 129.4(5) . . ?
C64 N5 C61 104.5(7) . . ?
C64 N5 Cu2 126.7(5) . . ?
C61 N5 Cu2 128.8(6) . . ?
C69 N6 C66 104.8(7) . . ?
C69 N6 Cu2 130.2(6) . . ?
C66 N6 Cu2 124.8(5) . . ?
C74 N7 C71 104.2(7) . . ?
C74 N7 Cu2 127.0(5) . . ?
C71 N7 Cu2 128.7(6) . . ?
C76 N8 C79 106.2(7) . . ?
C76 N8 Cu2 125.8(5) . . ?
C79 N8 Cu2 128.0(6) . . ?
C38 N9 C41 110.3(6) . . ?
C38 N9 H9A 124.8 . . ?
C41 N9 H9A 124.8 . . ?
C52 N10 C49 105.4(6) . . ?
C20 C1 N1 122.3(6) . . ?
C20 C1 C2 128.4(7) . . ?
N1 C1 C2 109.1(6) . . ?
C3 C2 C1 107.7(7) . . ?
C3 C2 C21 122.0(7) . . ?
C1 C2 C21 130.3(7) . . ?
C2 C3 C4 106.6(7) . . ?
C2 C3 C23 130.1(8) . . ?
C4 C3 C23 123.1(8) . . ?
N1 C4 C5 124.6(7) . . ?
N1 C4 C3 111.0(7) . . ?
C5 C4 C3 124.2(7) . . ?
C6 C5 C4 127.4(8) . . ?
C6 C5 H5A 116.3 . . ?
C4 C5 H5A 116.3 . . ?
N2 C6 C5 123.6(7) . . ?
N2 C6 C7 110.7(7) . . ?
C5 C6 C7 125.7(7) . . ?
C8 C7 C6 106.5(7) . . ?
C8 C7 C25 128.0(7) . . ?
C6 C7 C25 125.5(7) . . ?
C7 C8 C9 106.3(7) . . ?
C7 C8 C27 128.0(7) . . ?
C9 C8 C27 125.5(7) . . ?
N2 C9 C10 122.6(7) . . ?
N2 C9 C8 111.6(7) . . ?
C10 C9 C8 125.5(7) . . ?
C11 C10 C9 126.1(7) . . ?
C11 C10 H10B 117.0 . . ?
C9 C10 H10B 117.0 . . ?
N3 C11 C10 125.1(7) . . ?
N3 C11 C12 109.5(7) . . ?
C10 C11 C12 125.4(7) . . ?
C13 C12 C11 107.0(7) . . ?
C13 C12 C29 129.4(8) . . ?
C11 C12 C29 123.6(8) . . ?
C12 C13 C14 106.0(7) . . ?
C12 C13 C31 127.9(8) . . ?
C14 C13 C31 125.4(8) . . ?
N3 C14 C15 124.1(7) . . ?
N3 C14 C13 111.1(7) . . ?
C15 C14 C13 124.7(8) . . ?
C16 C15 C14 127.7(8) . . ?
C16 C15 H15A 116.2 . . ?
C14 C15 H15A 116.2 . . ?
C15 C16 N4 124.1(7) . . ?
C15 C16 C17 125.6(7) . . ?
N4 C16 C17 110.2(6) . . ?
C18 C17 C16 107.9(7) . . ?
C18 C17 C33 128.4(7) . . ?
C16 C17 C33 123.7(7) . . ?
C17 C18 C19 107.1(6) . . ?
C17 C18 C35 122.4(7) . . ?
C19 C18 C35 130.5(7) . . ?
N4 C19 C20 122.4(7) . . ?
N4 C19 C18 109.4(6) . . ?
C20 C19 C18 128.1(7) . . ?
C1 C20 C19 126.0(6) . . ?
C1 C20 C37 118.5(6) . . ?
C19 C20 C37 115.3(6) . . ?
C22 C21 C2 111.1(10) . . ?
C22 C21 H21A 109.4 . . ?
C2 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C2 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C3 108.3(11) . . ?
C24 C23 H23A 110.0 . . ?
C3 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
C3 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 113.4(7) . . ?
C7 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C7 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 113.6(6) . . ?
C8 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C8 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 112.2(7) . . ?
C12 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C12 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C13 107.2(11) . . ?
C32 C31 H31A 110.3 . . ?
C13 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
C13 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 C34 112.0(8) . . ?
C17 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C17 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 113.3(7) . . ?
C18 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C18 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 121.1(6) . . ?
O1 C37 C20 122.6(6) . . ?
C38 C37 C20 116.3(6) . . ?
N9 C38 C39 107.1(6) . . ?
N9 C38 C37 120.3(6) . . ?
C39 C38 C37 132.6(7) . . ?
C38 C39 C40 108.1(7) . . ?
C38 C39 H39A 126.0 . . ?
C40 C39 H39A 126.0 . . ?
C41 C40 C39 107.8(7) . . ?
C41 C40 H40A 126.1 . . ?
C39 C40 H40A 126.1 . . ?
N9 C41 C40 106.7(6) . . ?
N9 C41 C42 123.4(7) . . ?
C40 C41 C42 129.9(7) . . ?
C49 C42 C41 124.1(7) . . ?
C49 C42 C43 118.0(6) . . ?
C41 C42 C43 117.8(7) . . ?
C44 C43 C48 117.2(7) . . ?
C44 C43 C42 120.3(8) . . ?
C48 C43 C42 122.2(8) . . ?
C43 C44 C45 121.4(9) . . ?
C43 C44 Cl1 119.1(6) . . ?
C45 C44 Cl1 119.5(8) . . ?
C46 C45 C44 119.9(10) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C47 C46 C45 121.2(9) . . ?
C47 C46 H46A 119.4 . . ?
C45 C46 H46A 119.4 . . ?
C46 C47 C48 119.8(10) . . ?
C46 C47 H47A 120.1 . . ?
C48 C47 H47A 120.1 . . ?
C43 C48 C47 120.3(9) . . ?
C43 C48 Cl2 119.4(7) . . ?
C47 C48 Cl2 120.3(8) . . ?
C42 C49 N10 123.1(7) . . ?
C42 C49 C50 127.3(7) . . ?
N10 C49 C50 109.6(7) . . ?
C51 C50 C49 106.2(7) . . ?
C51 C50 H50A 126.9 . . ?
C49 C50 H50A 126.9 . . ?
C50 C51 C52 106.5(7) . . ?
C50 C51 H51A 126.8 . . ?
C52 C51 H51A 126.8 . . ?
N10 C52 C51 112.4(8) . . ?
N10 C52 C97 121.2(7) . . ?
C51 C52 C97 126.5(8) . . ?
N5 C61 C80 122.0(8) . . ?
N5 C61 C62 110.7(7) . . ?
C80 C61 C62 127.1(7) . . ?
C63 C62 C61 105.8(7) . . ?
C63 C62 C81 122.2(9) . . ?
C61 C62 C81 131.7(8) . . ?
C62 C63 C64 106.3(8) . . ?
C62 C63 C83 128.5(8) . . ?
C64 C63 C83 125.3(8) . . ?
N5 C64 C65 125.4(8) . . ?
N5 C64 C63 112.6(7) . . ?
C65 C64 C63 121.8(8) . . ?
C66 C65 C64 124.8(8) . . ?
C66 C65 H65A 117.6 . . ?
C64 C65 H65A 117.6 . . ?
N6 C66 C65 126.5(7) . . ?
N6 C66 C67 110.3(7) . . ?
C65 C66 C67 123.2(8) . . ?
C68 C67 C66 107.2(8) . . ?
C68 C67 C85 127.0(8) . . ?
C66 C67 C85 125.8(8) . . ?
C67 C68 C69 106.2(7) . . ?
C67 C68 C87 128.3(9) . . ?
C69 C68 C87 125.1(9) . . ?
N6 C69 C70 122.9(7) . . ?
N6 C69 C68 111.6(7) . . ?
C70 C69 C68 125.6(7) . . ?
C69 C70 C71 126.0(7) . . ?
C69 C70 H70A 117.0 . . ?
C71 C70 H70A 117.0 . . ?
N7 C71 C70 124.3(8) . . ?
N7 C71 C72 112.1(7) . . ?
C70 C71 C72 123.5(7) . . ?
C73 C72 C71 106.3(7) . . ?
C73 C72 C89 130.9(9) . . ?
C71 C72 C89 122.8(8) . . ?
C72 C73 C74 105.5(8) . . ?
C72 C73 C91 131.2(8) . . ?
C74 C73 C91 123.2(8) . . ?
N7 C74 C75 124.3(8) . . ?
N7 C74 C73 111.8(7) . . ?
C75 C74 C73 123.9(8) . . ?
C76 C75 C74 125.6(8) . . ?
C76 C75 H75A 117.2 . . ?
C74 C75 H75A 117.2 . . ?
N8 C76 C75 126.0(7) . . ?
N8 C76 C77 111.3(7) . . ?
C75 C76 C77 122.7(8) . . ?
C78 C77 C76 107.1(8) . . ?
C78 C77 C93 126.9(7) . . ?
C76 C77 C93 126.1(8) . . ?
C77 C78 C79 105.4(7) . . ?
C77 C78 C95 122.7(8) . . ?
C79 C78 C95 131.9(8) . . ?
N8 C79 C80 123.6(7) . . ?
N8 C79 C78 110.0(7) . . ?
C80 C79 C78 126.4(7) . . ?
C79 C80 C61 127.6(7) . . ?
C79 C80 C97 117.4(7) . . ?
C61 C80 C97 115.1(7) . . ?
C62 C81 C82 111.7(8) . . ?
C62 C81 H81A 109.3 . . ?
C82 C81 H81A 109.3 . . ?
C62 C81 H81B 109.3 . . ?
C82 C81 H81B 109.3 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C63 C83 C84 114.1(8) . . ?
C63 C83 H83A 108.7 . . ?
C84 C83 H83A 108.7 . . ?
C63 C83 H83B 108.7 . . ?
C84 C83 H83B 108.7 . . ?
H83A C83 H83B 107.6 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C67 C85 C86 111.6(8) . . ?
C67 C85 H85A 109.3 . . ?
C86 C85 H85A 109.3 . . ?
C67 C85 H85B 109.3 . . ?
C86 C85 H85B 109.3 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C68 C87 C88 110.5(7) . . ?
C68 C87 H87A 109.6 . . ?
C88 C87 H87A 109.6 . . ?
C68 C87 H87B 109.6 . . ?
C88 C87 H87B 109.6 . . ?
H87A C87 H87B 108.1 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C72 125.5(11) . . ?
C90 C89 H89A 105.9 . . ?
C72 C89 H89A 105.9 . . ?
C90 C89 H89B 105.9 . . ?
C72 C89 H89B 105.9 . . ?
H89A C89 H89B 106.3 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C73 C91 C92 113.5(9) . . ?
C73 C91 H91A 108.9 . . ?
C92 C91 H91A 108.9 . . ?
C73 C91 H91B 108.9 . . ?
C92 C91 H91B 108.9 . . ?
H91A C91 H91B 107.7 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C77 C93 C94 113.2(9) . . ?
C77 C93 H93A 108.9 . . ?
C94 C93 H93A 108.9 . . ?
C77 C93 H93B 108.9 . . ?
C94 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C78 C95 C96 114.1(7) . . ?
C78 C95 H95A 108.7 . . ?
C96 C95 H95A 108.7 . . ?
C78 C95 H95B 108.7 . . ?
C96 C95 H95B 108.7 . . ?
H95A C95 H95B 107.6 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O2 C97 C52 120.4(7) . . ?
O2 C97 C80 121.8(7) . . ?
C52 C97 C80 117.8(7) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S C3S 130(3) . . ?
C1S C2S H2SA 104.7 . . ?
C3S C2S H2SA 104.7 . . ?
C1S C2S H2SB 104.7 . . ?
C3S C2S H2SB 104.7 . . ?
H2SA C2S H2SB 105.7 . . ?
C4S C3S C2S 127(2) . . ?
C4S C3S H3SA 105.5 . . ?
C2S C3S H3SA 105.5 . . ?
C4S C3S H3SB 105.5 . . ?
C2S C3S H3SB 105.5 . . ?
H3SA C3S H3SB 106.1 . . ?
C5S C4S C3S 129(2) . . ?
C5S C4S H4SA 104.9 . . ?
C3S C4S H4SA 104.9 . . ?
C5S C4S H4SB 104.9 . . ?
C3S C4S H4SB 104.9 . . ?
H4SA C4S H4SB 105.8 . . ?
C4S C5S C6S 130(2) . . ?
C4S C5S H5SA 104.7 . . ?
C6S C5S H5SA 104.7 . . ?
C4S C5S H5SB 104.7 . . ?
C6S C5S H5SB 104.7 . . ?
H5SA C5S H5SB 105.7 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?

_refine_diff_density_max         0.876
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.104



