# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Complex-2
_database_code_depnum_ccdc_archive 'CCDC 2096900'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-09-27 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            'C25 H46 Cl2 Cu2 N6 O10'
_chemical_formula_weight         788.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.1825(12)
_cell_length_b                   9.8341(6)
_cell_length_c                   19.5434(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.549(2)
_cell_angle_gamma                90
_cell_volume                     3293.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    494
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.16

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.515
_shelx_estimated_absorpt_T_min   0.627
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38015
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         29.171
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8893
_reflns_number_gt                7418
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0299P)²+1.7539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8893
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.67499(2) 0.62834(2) 0.69160(2) 0.01396(5) Uani 1 1 d . . . . .
Cu2 Cu 0.82575(2) 0.75746(2) 0.79710(2) 0.01359(5) Uani 1 1 d . . . . .
O1 O 0.74550(7) 0.78874(12) 0.70021(6) 0.0161(2) Uani 1 1 d . . . . .
O2 O 0.75528(7) 0.60311(13) 0.78533(7) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.59388(8) 0.71795(15) 0.60972(8) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.60774(8) 0.48403(15) 0.71448(9) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.73055(9) 0.48747(16) 0.62689(8) 0.0203(3) Uani 1 1 d . . . . .
N4 N 0.90086(8) 0.87896(14) 0.77333(8) 0.0161(3) Uani 1 1 d . . . . .
N5 N 0.90101(8) 0.67686(16) 0.88979(8) 0.0165(3) Uani 1 1 d . . . . .
N6 N 0.76882(8) 0.89635(15) 0.85838(8) 0.0188(3) Uani 1 1 d . . . . .
C16 C 0.74704(10) 0.87139(17) 0.64743(9) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.68025(10) 0.88855(18) 0.58467(9) 0.0177(3) Uani 1 1 d . . . . .
C11 C 0.68295(11) 0.97693(18) 0.52963(10) 0.0210(4) Uani 1 1 d . . . . .
H11 H 0.636751 0.990391 0.489237 0.025 Uiso 1 1 calc R U . . .
C12 C 0.74998(11) 1.04585(18) 0.53129(10) 0.0209(4) Uani 1 1 d . . . . .
C14 C 0.81509(11) 1.02684(18) 0.59243(10) 0.0205(4) Uani 1 1 d . . . . .
H14 H 0.862089 1.071949 0.594823 0.025 Uiso 1 1 calc R U . . .
C15 C 0.81517(10) 0.94433(17) 0.65103(9) 0.0170(3) Uani 1 1 d . . . . .
C13 C 0.75094(13) 1.1387(2) 0.47013(11) 0.0296(4) Uani 1 1 d . . . . .
H13A H 0.699469 1.138060 0.432245 0.044 Uiso 1 1 calc R U . . .
H13B H 0.763660 1.231414 0.488716 0.044 Uiso 1 1 calc R U . . .
H13C H 0.790313 1.106950 0.449718 0.044 Uiso 1 1 calc R U . . .
C9 C 0.60669(10) 0.81985(18) 0.57427(10) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.562686 0.854505 0.536688 0.023 Uiso 1 1 calc R U . . .
C8 C 0.51261(10) 0.6672(2) 0.58298(10) 0.0234(4) Uani 1 1 d . . . . .
H8A H 0.507926 0.596650 0.545639 0.028 Uiso 1 1 calc R U . . .
H8B H 0.477293 0.743034 0.559650 0.028 Uiso 1 1 calc R U . . .
C7 C 0.48697(10) 0.6079(2) 0.64272(11) 0.0248(4) Uani 1 1 d . . . . .
H7A H 0.429497 0.597584 0.624607 0.030 Uiso 1 1 calc R U . . .
H7B H 0.500703 0.672234 0.684057 0.030 Uiso 1 1 calc R U . . .
C6 C 0.52392(10) 0.4711(2) 0.66935(11) 0.0249(4) Uani 1 1 d . . . . .
H6A H 0.495264 0.426850 0.698362 0.030 Uiso 1 1 calc R U . . .
H6B H 0.519299 0.412150 0.627037 0.030 Uiso 1 1 calc R U . . .
C5 C 0.64485(11) 0.34625(18) 0.72925(11) 0.0241(4) Uani 1 1 d . . . . .
H5A H 0.608611 0.282936 0.741232 0.029 Uiso 1 1 calc R U . . .
H5B H 0.692816 0.352230 0.772264 0.029 Uiso 1 1 calc R U . . .
C4 C 0.66588(12) 0.28779(19) 0.66619(12) 0.0283(4) Uani 1 1 d . . . . .
H4A H 0.621369 0.302610 0.620905 0.034 Uiso 1 1 calc R U . . .
H4B H 0.673057 0.188372 0.673290 0.034 Uiso 1 1 calc R U . . .
C3 C 0.73888(11) 0.34709(19) 0.65626(11) 0.0248(4) Uani 1 1 d . . . . .
H3A H 0.781327 0.346350 0.703838 0.030 Uiso 1 1 calc R U . . .
H3B H 0.755027 0.287020 0.623179 0.030 Uiso 1 1 calc R U . . .
C1 C 0.80867(12) 0.5385(2) 0.63381(12) 0.0299(4) Uani 1 1 d . . . . .
H1A H 0.841438 0.538772 0.685112 0.045 Uiso 1 1 calc R U . . .
H1B H 0.832225 0.479491 0.606413 0.045 Uiso 1 1 calc R U . . .
H1C H 0.804434 0.631236 0.614533 0.045 Uiso 1 1 calc R U . . .
C2 C 0.68262(13) 0.4880(2) 0.54971(11) 0.0315(5) Uani 1 1 d . . . . .
H2A H 0.630240 0.454175 0.544156 0.047 Uiso 1 1 calc R U . . .
H2B H 0.678920 0.580954 0.530779 0.047 Uiso 1 1 calc R U . . .
H2C H 0.706712 0.429209 0.522660 0.047 Uiso 1 1 calc R U . . .
C17 C 0.88693(10) 0.94045(17) 0.71233(10) 0.0180(3) Uani 1 1 d . . . . .
H17 H 0.929405 0.989980 0.706700 0.022 Uiso 1 1 calc R U . . .
C18 C 0.98000(10) 0.90087(18) 0.82616(10) 0.0212(4) Uani 1 1 d . . . . .
H18A H 0.977186 0.969361 0.862324 0.025 Uiso 1 1 calc R U . . .
H18B H 1.014127 0.937672 0.800340 0.025 Uiso 1 1 calc R U . . .
C19 C 1.01597(10) 0.77144(18) 0.86539(10) 0.0209(4) Uani 1 1 d . . . . .
H19A H 1.008333 0.697455 0.829313 0.025 Uiso 1 1 calc R U . . .
H19B H 1.072849 0.785388 0.888572 0.025 Uiso 1 1 calc R U . . .
C20 C 0.98204(10) 0.72737(19) 0.92282(10) 0.0205(4) Uani 1 1 d . . . . .
H20A H 1.014947 0.654557 0.952847 0.025 Uiso 1 1 calc R U . . .
H20B H 0.982456 0.805307 0.955008 0.025 Uiso 1 1 calc R U . . .
C21 C 0.86154(11) 0.65860(19) 0.94436(10) 0.0220(4) Uani 1 1 d . . . . .
H21A H 0.893665 0.597433 0.983085 0.026 Uiso 1 1 calc R U . . .
H21B H 0.810748 0.613188 0.920728 0.026 Uiso 1 1 calc R U . . .
C22 C 0.84722(11) 0.7906(2) 0.97927(10) 0.0257(4) Uani 1 1 d . . . . .
H22A H 0.894729 0.810943 1.021012 0.031 Uiso 1 1 calc R U . . .
H22B H 0.804419 0.774076 0.998949 0.031 Uiso 1 1 calc R U . . .
C23 C 0.82655(11) 0.9174(2) 0.93135(10) 0.0245(4) Uani 1 1 d . . . . .
H23A H 0.806111 0.987340 0.956712 0.029 Uiso 1 1 calc R U . . .
H23B H 0.875012 0.953800 0.925815 0.029 Uiso 1 1 calc R U . . .
C24 C 0.75396(11) 1.02846(19) 0.82044(11) 0.0264(4) Uani 1 1 d . . . . .
H24A H 0.803035 1.064940 0.817655 0.040 Uiso 1 1 calc R U . . .
H24B H 0.716778 1.016051 0.771282 0.040 Uiso 1 1 calc R U . . .
H24C H 0.732202 1.092138 0.847194 0.040 Uiso 1 1 calc R U . . .
C25 C 0.69463(11) 0.8436(2) 0.86196(11) 0.0259(4) Uani 1 1 d . . . . .
H25A H 0.657850 0.830893 0.812641 0.039 Uiso 1 1 calc R U . . .
H25B H 0.703721 0.756157 0.887532 0.039 Uiso 1 1 calc R U . . .
H25C H 0.672806 0.908375 0.888102 0.039 Uiso 1 1 calc R U . . .
H5N H 0.9035(12) 0.600(2) 0.8735(12) 0.026(6) Uiso 1 1 d . . . . .
H2N H 0.6080(12) 0.514(2) 0.7548(12) 0.024(6) Uiso 1 1 d . . . . .
H2 H 0.7758(13) 0.536(2) 0.7950(12) 0.024(6) Uiso 1 1 d . . . . .
Cl1 Cl 0.93214(3) 0.30545(4) 0.85120(2) 0.02285(10) Uani 1 1 d . . . . .
O5 O 0.94856(10) 0.19802(15) 0.90351(8) 0.0394(4) Uani 1 1 d . . . . .
O6 O 0.98996(10) 0.41063(17) 0.87617(11) 0.0499(5) Uani 1 1 d . . . . .
O3 O 0.85699(9) 0.36265(16) 0.84454(9) 0.0384(4) Uani 1 1 d . . . . .
O4 O 0.93045(12) 0.25277(18) 0.78257(9) 0.0501(5) Uani 1 1 d . . . . .
Cl2 Cl 0.49441(2) 1.04458(5) 0.65197(2) 0.02247(10) Uani 1 1 d . . . . .
O8 O 0.56765(8) 1.01259(18) 0.70609(8) 0.0401(4) Uani 1 1 d . . . . .
O7 O 0.50694(9) 1.0789(2) 0.58565(8) 0.0484(5) Uani 1 1 d . . . . .
O9 O 0.45908(10) 1.15558(16) 0.67594(10) 0.0470(4) Uani 1 1 d . . . . .
O10 O 0.44297(10) 0.93002(16) 0.64070(10) 0.0475(5) 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 O2 1.9387(12) . ?
Cu1 N3 1.9832(14) . ?
Cu1 O1 2.0040(12) . ?
Cu1 N2 2.0186(15) . ?
Cu1 N1 2.3226(15) . ?
Cu2 O2 1.9497(12) . ?
Cu2 N4 1.9833(15) . ?
Cu2 O1 1.9900(12) . ?
Cu2 N5 2.0306(14) . ?
Cu2 N6 2.2806(15) . ?
O1 C16 1.321(2) . ?
O2 H2 0.75(2) . ?
N3 C9 1.283(2) . ?
N3 C8 1.479(2) . ?
N2 C6 1.489(2) . ?
N2 C5 1.498(2) . ?
N2 H2N 0.84(2) . ?
N1 C2 1.468(2) . ?
N1 C1 1.469(2) . ?
N1 C3 1.483(2) . ?
N4 C17 1.284(2) . ?
N4 C18 1.479(2) . ?
N5 C21 1.482(2) . ?
N5 C20 1.482(2) . ?
N5 H5N 0.82(2) . ?
N6 C25 1.469(2) . ?
N6 C23 1.475(2) . ?
N6 C24 1.475(2) . ?
C16 C15 1.413(2) . ?
C16 C10 1.418(2) . ?
C10 C11 1.397(2) . ?
C10 C9 1.451(2) . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C14 1.385(3) . ?
C12 C13 1.509(3) . ?
C14 C15 1.403(2) . ?
C14 H14 0.9500 . ?
C15 C17 1.447(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9 0.9500 . ?
C8 C7 1.511(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 C6 1.516(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 C4 1.520(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 C3 1.520(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 H17 0.9500 . ?
C18 C19 1.517(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.514(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.529(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Cl1 O4 1.4285(17) . ?
Cl1 O5 1.4305(15) . ?
Cl1 O6 1.4387(16) . ?
Cl1 O3 1.4426(15) . ?
Cl2 O9 1.4230(16) . ?
Cl2 O7 1.4295(16) . ?
Cl2 O8 1.4312(14) . ?
Cl2 O10 1.4334(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N3 160.19(6) . . ?
O2 Cu1 O1 76.30(5) . . ?
N3 Cu1 O1 90.00(5) . . ?
O2 Cu1 N2 91.21(6) . . ?
N3 Cu1 N2 98.58(6) . . ?
O1 Cu1 N2 162.31(6) . . ?
O2 Cu1 N1 96.37(5) . . ?
N3 Cu1 N1 99.62(6) . . ?
O1 Cu1 N1 97.62(5) . . ?
N2 Cu1 N1 96.16(6) . . ?
O2 Cu2 N4 156.68(6) . . ?
O2 Cu2 O1 76.38(5) . . ?
N4 Cu2 O1 91.55(5) . . ?
O2 Cu2 N5 91.23(6) . . ?
N4 Cu2 N5 97.63(6) . . ?
O1 Cu2 N5 165.90(6) . . ?
O2 Cu2 N6 97.61(6) . . ?
N4 Cu2 N6 103.37(6) . . ?
O1 Cu2 N6 95.17(5) . . ?
N5 Cu2 N6 93.10(6) . . ?
C16 O1 Cu2 129.63(10) . . ?
C16 O1 Cu1 126.79(10) . . ?
Cu2 O1 Cu1 101.71(5) . . ?
Cu1 O2 Cu2 105.61(6) . . ?
Cu1 O2 H2 120.2(17) . . ?
Cu2 O2 H2 113.8(17) . . ?
C9 N3 C8 114.39(15) . . ?
C9 N3 Cu1 124.23(12) . . ?
C8 N3 Cu1 121.36(12) . . ?
C6 N2 C5 110.03(14) . . ?
C6 N2 Cu1 120.31(12) . . ?
C5 N2 Cu1 114.29(11) . . ?
C6 N2 H2N 105.7(14) . . ?
C5 N2 H2N 106.0(15) . . ?
Cu1 N2 H2N 98.5(15) . . ?
C2 N1 C1 108.46(16) . . ?
C2 N1 C3 110.46(15) . . ?
C1 N1 C3 108.17(15) . . ?
C2 N1 Cu1 109.91(11) . . ?
C1 N1 Cu1 109.23(11) . . ?
C3 N1 Cu1 110.56(11) . . ?
C17 N4 C18 115.02(15) . . ?
C17 N4 Cu2 124.32(12) . . ?
C18 N4 Cu2 120.63(11) . . ?
C21 N5 C20 112.17(14) . . ?
C21 N5 Cu2 110.18(11) . . ?
C20 N5 Cu2 122.18(11) . . ?
C21 N5 H5N 105.7(16) . . ?
C20 N5 H5N 107.4(15) . . ?
Cu2 N5 H5N 96.8(15) . . ?
C25 N6 C23 111.80(15) . . ?
C25 N6 C24 108.58(14) . . ?
C23 N6 C24 108.28(15) . . ?
C25 N6 Cu2 113.50(11) . . ?
C23 N6 Cu2 106.89(10) . . ?
C24 N6 Cu2 107.60(12) . . ?
O1 C16 C15 121.39(15) . . ?
O1 C16 C10 120.86(15) . . ?
C15 C16 C10 117.75(16) . . ?
C11 C10 C16 119.98(16) . . ?
C11 C10 C9 116.76(16) . . ?
C16 C10 C9 123.25(16) . . ?
C12 C11 C10 122.94(17) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C14 C12 C11 116.46(17) . . ?
C14 C12 C13 122.14(18) . . ?
C11 C12 C13 121.39(17) . . ?
C12 C14 C15 123.33(17) . . ?
C12 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C14 C15 C16 119.45(16) . . ?
C14 C15 C17 116.44(16) . . ?
C16 C15 C17 124.11(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C9 C10 127.83(16) . . ?
N3 C9 H9 116.1 . . ?
C10 C9 H9 116.1 . . ?
N3 C8 C7 112.78(15) . . ?
N3 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C7 C6 113.06(17) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C6 C7 112.06(15) . . ?
N2 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C5 C4 113.90(16) . . ?
N2 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C4 C3 115.19(16) . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N1 C3 C4 115.21(15) . . ?
N1 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C17 C15 128.62(16) . . ?
N4 C17 H17 115.7 . . ?
C15 C17 H17 115.7 . . ?
N4 C18 C19 112.63(14) . . ?
N4 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N4 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 113.66(15) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N5 C20 C19 111.42(14) . . ?
N5 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N5 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N5 C21 C22 114.46(16) . . ?
N5 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
N5 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 117.56(16) . . ?
C21 C22 H22A 107.9 . . ?
C23 C22 H22A 107.9 . . ?
C21 C22 H22B 107.9 . . ?
C23 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
N6 C23 C22 115.29(16) . . ?
N6 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
N6 C23 H23B 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 Cl1 O5 109.69(10) . . ?
O4 Cl1 O6 111.27(12) . . ?
O5 Cl1 O6 109.54(11) . . ?
O4 Cl1 O3 109.55(11) . . ?
O5 Cl1 O3 108.51(10) . . ?
O6 Cl1 O3 108.23(10) . . ?
O9 Cl2 O7 110.10(11) . . ?
O9 Cl2 O8 109.64(11) . . ?
O7 Cl2 O8 109.32(10) . . ?
O9 Cl2 O10 108.08(11) . . ?
O7 Cl2 O10 109.88(11) . . ?
O8 Cl2 O10 109.80(10) . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2096901'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-09-27 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            'C25.64 H55.28 Cl4 Cu2 N6 O20'
_chemical_formula_weight         1036.60

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.3209(5)
_cell_length_b                   13.3592(9)
_cell_length_c                   21.4725(15)
_cell_angle_alpha                93.655(2)
_cell_angle_beta                 97.899(2)
_cell_angle_gamma                95.664(2)
_cell_volume                     2063.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    475
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      26.70

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             1074
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.373
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60723
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         29.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11173
_reflns_number_gt                9436
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0324P)²+1.9169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11173
_refine_ls_number_parameters     674
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_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 0.87299(3) 0.91291(2) 0.77964(2) 0.01645(6) Uani 1 1 d . . . . .
Cu2 Cu 0.74163(3) 0.77479(2) 0.87477(2) 0.01770(6) Uani 1 1 d . . . . .
O2 O 0.8203(2) 0.77365(10) 0.79302(6) 0.0235(3) Uani 1 1 d . . . . .
C26 C 0.9438(5) 0.7020(3) 0.77555(16) 0.0311(10) Uani 0.637(8) 1 d . . P A 1
H26A H 1.000362 0.724241 0.739273 0.047 Uiso 0.637(8) 1 calc R U P A 1
H26B H 0.873467 0.635506 0.764392 0.047 Uiso 0.637(8) 1 calc R U P A 1
H26C H 1.041255 0.697726 0.811155 0.047 Uiso 0.637(8) 1 calc R U P A 1
H2A H 0.916584 0.740835 0.791395 0.047 Uiso 0.363(8) 1 d R U P A 2
O1 O 0.84623(17) 0.91498(9) 0.87069(6) 0.0166(2) Uani 1 1 d . . . . .
C16 C 0.8243(2) 0.99336(14) 0.90839(8) 0.0168(3) Uani 1 1 d . . . . .
C10 C 0.8635(3) 1.09285(14) 0.89133(8) 0.0198(4) Uani 1 1 d . . . . .
C11 C 0.8502(3) 1.17482(15) 0.93408(9) 0.0238(4) Uani 1 1 d . . . . .
H11 H 0.876387 1.241238 0.921882 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8006(3) 1.16287(15) 0.99327(9) 0.0239(4) Uani 1 1 d . . . . .
C14 C 0.7576(3) 1.06535(15) 1.00904(9) 0.0228(4) Uani 1 1 d . . . . .
H14 H 0.720359 1.055557 1.049080 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7670(3) 0.98037(14) 0.96811(8) 0.0193(4) Uani 1 1 d . . . . .
C13 C 0.8025(3) 1.25216(17) 1.04019(10) 0.0308(5) Uani 1 1 d . . . . .
H13A H 0.919757 1.260414 1.069093 0.046 Uiso 1 1 calc R U . . .
H13B H 0.698873 1.240788 1.064247 0.046 Uiso 1 1 calc R U . . .
H13C H 0.790071 1.313244 1.017696 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9221(3) 1.11782(14) 0.83174(9) 0.0207(4) Uani 1 1 d . . . . .
H9 H 0.955326 1.187444 0.827787 0.025 Uiso 1 1 calc R U . . .
N3 N 0.9348(2) 1.05825(12) 0.78400(7) 0.0181(3) Uani 1 1 d . . . . .
C8 C 1.0103(3) 1.10528(15) 0.73106(9) 0.0231(4) Uani 1 1 d . . . . .
H8A H 1.141337 1.092035 0.732127 0.028 Uiso 1 1 calc R U . . .
H8B H 1.007737 1.179240 0.736598 0.028 Uiso 1 1 calc R U . . .
C27 C 0.9026(3) 1.06603(16) 0.66710(9) 0.0250(4) Uani 1 1 d . . . . .
H27A H 0.769127 1.071975 0.667848 0.030 Uiso 1 1 calc R U . . .
H27B H 0.943720 1.108950 0.634639 0.030 Uiso 1 1 calc R U . . .
C6 C 0.9267(3) 0.95703(16) 0.64853(9) 0.0237(4) Uani 1 1 d . . . . .
H6A H 0.881796 0.941982 0.602939 0.028 Uiso 1 1 calc R U . . .
H6B H 1.060363 0.947993 0.655716 0.028 Uiso 1 1 calc R U . . .
N2 N 0.8246(2) 0.88418(13) 0.68473(7) 0.0192(3) Uani 1 1 d . . . . .
C5 C 0.6205(3) 0.86925(15) 0.66386(8) 0.0193(4) Uani 1 1 d . . . . .
H5A H 0.568888 0.933650 0.672500 0.023 Uiso 1 1 calc R U . . .
H5B H 0.564261 0.818807 0.689457 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5633(3) 0.83432(15) 0.59431(8) 0.0201(4) Uani 1 1 d . . . . .
H4A H 0.598906 0.889074 0.567912 0.024 Uiso 1 1 calc R U . . .
H4B H 0.627626 0.775259 0.583366 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3548(3) 0.80608(15) 0.58159(8) 0.0210(4) Uani 1 1 d . . . . .
H3A H 0.321230 0.748317 0.605995 0.025 Uiso 1 1 calc R U . . .
H3B H 0.291669 0.863704 0.595927 0.025 Uiso 1 1 calc R U . . .
N1 N 0.2890(2) 0.77830(12) 0.51257(7) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.0872(3) 0.78917(17) 0.49558(10) 0.0292(4) Uani 1 1 d . . . . .
H2C H 0.063321 0.857459 0.509244 0.044 Uiso 1 1 calc R U . . .
H2D H 0.052180 0.777386 0.449783 0.044 Uiso 1 1 calc R U . . .
H2E H 0.013956 0.739797 0.516564 0.044 Uiso 1 1 calc R U . . .
C1 C 0.3274(3) 0.67507(17) 0.49213(11) 0.0331(5) Uani 1 1 d . . . . .
H1A H 0.459780 0.668689 0.503457 0.050 Uiso 1 1 calc R U . . .
H1B H 0.254685 0.625409 0.513106 0.050 Uiso 1 1 calc R U . . .
H1C H 0.292908 0.662998 0.446324 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7265(3) 0.88335(15) 0.99249(8) 0.0211(4) Uani 1 1 d . . . . .
H17 H 0.703440 0.885168 1.034997 0.025 Uiso 1 1 calc R U . . .
N4 N 0.7179(2) 0.79485(12) 0.96394(7) 0.0197(3) Uani 1 1 d . . . . .
C18 C 0.6830(3) 0.70990(16) 1.00374(9) 0.0272(4) Uani 1 1 d . . . . .
H18A H 0.555484 0.709188 1.014360 0.033 Uiso 1 1 calc R U . . .
H18B H 0.770065 0.721784 1.043692 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7045(3) 0.60744(16) 0.97269(10) 0.0281(4) Uani 1 1 d . . . . .
H19A H 0.686744 0.555770 1.003008 0.034 Uiso 1 1 calc R U . . .
H19B H 0.832623 0.607722 0.962688 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5691(3) 0.57801(15) 0.91266(9) 0.0263(4) Uani 1 1 d . . . . .
H20A H 0.559972 0.504126 0.902775 0.032 Uiso 1 1 calc R U . . .
H20B H 0.444538 0.595822 0.919061 0.032 Uiso 1 1 calc R U . . .
N5 N 0.6307(3) 0.63066(12) 0.85891(7) 0.0218(3) Uani 1 1 d . . . . .
C21 C 0.4865(3) 0.61850(15) 0.80196(9) 0.0265(4) Uani 1 1 d . . . . .
H21A H 0.520942 0.668156 0.772113 0.032 Uiso 1 1 calc R U . . .
H21B H 0.366632 0.633768 0.814663 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4614(3) 0.51304(15) 0.76828(10) 0.0272(4) Uani 1 1 d . . . . .
H22A H 0.584015 0.490370 0.763814 0.033 Uiso 1 1 calc R U . . .
H22B H 0.396105 0.464872 0.793105 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3489(3) 0.51615(15) 0.70355(10) 0.0280(4) Uani 1 1 d . . . . .
H23A H 0.220713 0.529175 0.708625 0.034 Uiso 1 1 calc R U . . .
H23B H 0.403977 0.572465 0.681952 0.034 Uiso 1 1 calc R U . . .
N6 N 0.3429(3) 0.41945(12) 0.66353(8) 0.0233(3) Uani 1 1 d . . . . .
C24 C 0.2930(3) 0.43497(17) 0.59535(10) 0.0310(5) Uani 1 1 d . . . . .
H24A H 0.378877 0.489173 0.583601 0.047 Uiso 1 1 calc R U . . .
H24B H 0.301251 0.372465 0.569897 0.047 Uiso 1 1 calc R U . . .
H24C H 0.166011 0.453458 0.587761 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2150(3) 0.33745(15) 0.68307(10) 0.0292(4) Uani 1 1 d . . . . .
H25A H 0.250466 0.328657 0.727925 0.044 Uiso 1 1 calc R U . . .
H25B H 0.087582 0.355357 0.676011 0.044 Uiso 1 1 calc R U . . .
H25C H 0.222822 0.274363 0.658148 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37249(15) 0.93535(11) 0.81304(5) 0.0212(2) Uani 0.869(5) 1 d D . P B 1
O3 O 0.5244(6) 0.9786(4) 0.7836(3) 0.0293(8) Uani 0.869(5) 1 d D . P B 1
O4 O 0.4322(5) 0.8538(3) 0.84988(15) 0.0299(7) Uani 0.869(5) 1 d D . P B 1
O5 O 0.2188(3) 0.89667(17) 0.76560(10) 0.0377(6) Uani 0.869(5) 1 d D . P B 1
O6 O 0.3152(3) 1.01196(19) 0.85414(9) 0.0351(5) Uani 0.869(5) 1 d D . P B 1
Cl1A Cl 0.3598(11) 0.9027(8) 0.7986(5) 0.0291(16) Uani 0.131(5) 1 d D . P B 2
O3A O 0.499(4) 0.981(2) 0.7857(19) 0.026(4) Uani 0.131(5) 1 d D . P B 2
O4A O 0.455(4) 0.838(2) 0.8386(10) 0.031(4) Uani 0.131(5) 1 d D . P B 2
O5A O 0.2727(19) 0.8505(13) 0.7413(6) 0.044(4) Uani 0.131(5) 1 d D . P B 2
O6A O 0.234(2) 0.9585(14) 0.8302(8) 0.046(5) Uani 0.131(5) 1 d D . P B 2
H2 H 0.867(3) 0.8255(19) 0.6789(11) 0.025(6) Uiso 1 1 d . . . . .
H5 H 0.728(4) 0.6036(18) 0.8497(11) 0.025(6) Uiso 1 1 d . . . . .
H6 H 0.450(4) 0.3997(19) 0.6685(12) 0.029(7) Uiso 1 1 d . . . . .
H1 H 0.349(4) 0.8201(19) 0.4919(12) 0.028(6) Uiso 1 1 d . . . . .
Cl2 Cl 0.35920(6) 0.09836(3) 0.57533(2) 0.02124(9) Uani 1 1 d . . . . .
O10 O 0.5411(2) 0.07981(11) 0.56140(7) 0.0268(3) Uani 1 1 d . . . . .
O12 O 0.3256(2) 0.19818(12) 0.55850(8) 0.0374(4) Uani 1 1 d . . . . .
O11 O 0.3532(3) 0.08943(16) 0.64118(8) 0.0470(5) Uani 1 1 d . . . . .
O9 O 0.2215(2) 0.02681(13) 0.53860(9) 0.0438(4) Uani 1 1 d . . . . .
Cl3 Cl 0.9911(5) 0.4341(3) 0.8469(2) 0.0316(7) Uani 0.706(6) 1 d D . P C 1
O13 O 1.1283(5) 0.3673(2) 0.85863(19) 0.0498(9) Uani 0.706(6) 1 d D . P C 1
O14 O 0.9638(5) 0.4489(3) 0.78047(12) 0.0482(9) Uani 0.706(6) 1 d D . P C 1
O15 O 0.8141(6) 0.3923(5) 0.8619(2) 0.0603(12) Uani 0.706(6) 1 d D . P C 1
O16 O 1.0487(6) 0.5302(2) 0.88092(16) 0.0677(12) Uani 0.706(6) 1 d D . P C 1
Cl3A Cl 0.9892(10) 0.4460(8) 0.8447(4) 0.0258(13) Uani 0.294(6) 1 d D . P C 2
O14A O 0.9607(15) 0.3850(9) 0.7862(4) 0.080(3) Uani 0.294(6) 1 d D . P C 2
O13A O 1.1596(14) 0.4212(13) 0.8753(6) 0.097(4) Uani 0.294(6) 1 d D . P C 2
O15A O 0.863(2) 0.4138(12) 0.8872(7) 0.094(4) Uani 0.294(6) 1 d D . P C 2
O16A O 0.9827(12) 0.5477(5) 0.8329(5) 0.066(3) Uani 0.294(6) 1 d D . P C 2
Cl4 Cl 0.8306(4) 0.59068(19) 0.61581(14) 0.0376(5) Uani 0.804(7) 1 d D U P D 1
O17 O 0.8768(8) 0.4965(3) 0.6368(2) 0.0594(13) Uani 0.804(7) 1 d D U P D 1
O18 O 0.9900(6) 0.6625(4) 0.6250(2) 0.0731(15) Uani 0.804(7) 1 d D U P D 1
O19 O 0.7543(6) 0.5783(3) 0.55025(17) 0.0798(14) Uani 0.804(7) 1 d D U P D 1
O20 O 0.6926(6) 0.6239(3) 0.6493(3) 0.1048(17) Uani 0.804(7) 1 d D U P D 1
Cl4A Cl 0.8479(12) 0.5873(7) 0.6041(4) 0.0249(16) Uani 0.196(7) 1 d D U P D 2
O17A O 0.916(2) 0.5196(11) 0.6481(8) 0.035(3) Uani 0.196(7) 1 d D U P D 2
O18A O 0.9486(16) 0.6860(7) 0.6172(5) 0.024(2) Uani 0.196(7) 1 d D U P D 2
O19A O 0.890(2) 0.5550(8) 0.5421(4) 0.059(4) Uani 0.196(7) 1 d D U P D 2
O20A O 0.6650(13) 0.5933(11) 0.5978(10) 0.078(5) Uani 0.196(7) 1 d D U P D 2
O24 O 0.6665(3) 0.32673(17) 0.68331(11) 0.0587(6) Uani 1 1 d G . . . .
H24D H 0.635282 0.283905 0.709906 0.088 Uiso 1 1 d G U . . .
H24E H 0.753467 0.368935 0.705171 0.088 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9103(14) . ?
Cu1 N3 1.9430(16) . ?
Cu1 O1 1.9901(12) . ?
Cu1 N2 2.0252(15) . ?
Cu1 Cu2 3.0284(3) . ?
Cu2 O2 1.9207(13) . ?
Cu2 N4 1.9503(15) . ?
Cu2 O1 1.9641(13) . ?
Cu2 N5 2.0038(17) . ?
Cu2 O4A 2.39(2) . ?
O2 C26 1.447(4) . ?
O2 H2A 0.8695 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O1 C16 1.318(2) . ?
C16 C10 1.414(3) . ?
C16 C15 1.419(2) . ?
C10 C11 1.403(3) . ?
C10 C9 1.453(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C14 1.384(3) . ?
C12 C13 1.509(3) . ?
C14 C15 1.404(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.447(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 N3 1.277(2) . ?
C9 H9 0.9500 . ?
N3 C8 1.479(2) . ?
C8 C27 1.520(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C27 C6 1.519(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C6 N2 1.491(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N2 C5 1.490(2) . ?
N2 H2 0.88(3) . ?
C5 C4 1.525(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 C3 1.518(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 N1 1.505(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N1 C1 1.486(3) . ?
N1 C2 1.496(3) . ?
N1 H1 0.86(3) . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 N4 1.288(3) . ?
C17 H17 0.9500 . ?
N4 C18 1.487(2) . ?
C18 C19 1.516(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N5 1.488(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N5 C21 1.491(3) . ?
N5 H5 0.87(3) . ?
C21 C22 1.524(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N6 1.499(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N6 C25 1.489(3) . ?
N6 C24 1.492(3) . ?
N6 H6 0.85(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Cl1 O6 1.440(2) . ?
Cl1 O5 1.440(2) . ?
Cl1 O3 1.443(3) . ?
Cl1 O4 1.453(2) . ?
Cl1A O5A 1.412(12) . ?
Cl1A O4A 1.422(14) . ?
Cl1A O6A 1.452(11) . ?
Cl1A O3A 1.456(16) . ?
Cl2 O9 1.4306(17) . ?
Cl2 O11 1.4329(16) . ?
Cl2 O12 1.4391(16) . ?
Cl2 O10 1.4455(15) . ?
Cl3 O13 1.416(5) . ?
Cl3 O16 1.431(5) . ?
Cl3 O14 1.443(5) . ?
Cl3 O15 1.445(5) . ?
Cl3A O16A 1.403(11) . ?
Cl3A O13A 1.408(10) . ?
Cl3A O14A 1.432(11) . ?
Cl3A O15A 1.441(11) . ?
Cl4 O20 1.408(4) . ?
Cl4 O18 1.419(4) . ?
Cl4 O17 1.420(4) . ?
Cl4 O19 1.434(4) . ?
Cl4A O20A 1.338(11) . ?
Cl4A O17A 1.424(12) . ?
Cl4A O18A 1.437(11) . ?
Cl4A O19A 1.455(12) . ?
O24 H24D 0.8703 . ?
O24 H24E 0.8700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N3 168.74(6) . . ?
O2 Cu1 O1 76.41(5) . . ?
N3 Cu1 O1 92.63(6) . . ?
O2 Cu1 N2 92.12(6) . . ?
N3 Cu1 N2 99.14(7) . . ?
O1 Cu1 N2 162.33(6) . . ?
O2 Cu1 Cu2 37.89(4) . . ?
N3 Cu1 Cu2 131.73(5) . . ?
O1 Cu1 Cu2 39.70(4) . . ?
N2 Cu1 Cu2 125.65(5) . . ?
O2 Cu2 N4 166.49(7) . . ?
O2 Cu2 O1 76.79(5) . . ?
N4 Cu2 O1 93.26(6) . . ?
O2 Cu2 N5 91.75(6) . . ?
N4 Cu2 N5 98.71(7) . . ?
O1 Cu2 N5 167.80(6) . . ?
O2 Cu2 O4A 93.3(5) . . ?
N4 Cu2 O4A 94.7(5) . . ?
O1 Cu2 O4A 83.7(8) . . ?
N5 Cu2 O4A 92.9(8) . . ?
O2 Cu2 Cu1 37.65(4) . . ?
N4 Cu2 Cu1 133.56(5) . . ?
O1 Cu2 Cu1 40.33(3) . . ?
N5 Cu2 Cu1 127.59(5) . . ?
O4A Cu2 Cu1 81.0(7) . . ?
C26 O2 Cu1 119.75(17) . . ?
C26 O2 Cu2 120.02(15) . . ?
Cu1 O2 Cu2 104.46(6) . . ?
Cu1 O2 H2A 111.9 . . ?
Cu2 O2 H2A 111.9 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 O1 Cu2 126.48(11) . . ?
C16 O1 Cu1 127.49(11) . . ?
Cu2 O1 Cu1 99.97(5) . . ?
O1 C16 C10 120.86(16) . . ?
O1 C16 C15 120.98(16) . . ?
C10 C16 C15 118.12(16) . . ?
C11 C10 C16 119.60(17) . . ?
C11 C10 C9 116.07(17) . . ?
C16 C10 C9 124.32(17) . . ?
C12 C11 C10 122.69(19) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C14 117.42(18) . . ?
C11 C12 C13 121.46(19) . . ?
C14 C12 C13 121.05(18) . . ?
C12 C14 C15 122.49(18) . . ?
C12 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C16 119.62(17) . . ?
C14 C15 C17 116.01(17) . . ?
C16 C15 C17 124.26(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C9 C10 128.35(18) . . ?
N3 C9 H9 115.8 . . ?
C10 C9 H9 115.8 . . ?
C9 N3 C8 116.08(16) . . ?
C9 N3 Cu1 124.00(13) . . ?
C8 N3 Cu1 119.85(12) . . ?
N3 C8 C27 112.80(15) . . ?
N3 C8 H8A 109.0 . . ?
C27 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
C27 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C6 C27 C8 113.39(16) . . ?
C6 C27 H27A 108.9 . . ?
C8 C27 H27A 108.9 . . ?
C6 C27 H27B 108.9 . . ?
C8 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N2 C6 C27 112.64(16) . . ?
N2 C6 H6A 109.1 . . ?
C27 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C27 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C5 N2 C6 113.91(15) . . ?
C5 N2 Cu1 108.93(11) . . ?
C6 N2 Cu1 115.23(12) . . ?
C5 N2 H2 107.4(16) . . ?
C6 N2 H2 107.3(16) . . ?
Cu1 N2 H2 103.2(16) . . ?
N2 C5 C4 114.62(15) . . ?
N2 C5 H5A 108.6 . . ?
C4 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
C4 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C3 C4 C5 109.28(15) . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N1 C3 C4 111.44(15) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C1 N1 C2 110.08(16) . . ?
C1 N1 C3 112.61(16) . . ?
C2 N1 C3 111.68(16) . . ?
C1 N1 H1 107.6(17) . . ?
C2 N1 H1 107.5(17) . . ?
C3 N1 H1 107.2(17) . . ?
N1 C2 H2C 109.5 . . ?
N1 C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
H2C C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C17 C15 128.30(17) . . ?
N4 C17 H17 115.8 . . ?
C15 C17 H17 115.8 . . ?
C17 N4 C18 114.79(16) . . ?
C17 N4 Cu2 122.27(13) . . ?
C18 N4 Cu2 122.92(13) . . ?
N4 C18 C19 113.84(16) . . ?
N4 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N4 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 113.58(17) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N5 C20 C19 110.79(17) . . ?
N5 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 N5 C21 112.62(17) . . ?
C20 N5 Cu2 118.43(12) . . ?
C21 N5 Cu2 110.24(12) . . ?
C20 N5 H5 106.5(16) . . ?
C21 N5 H5 108.7(16) . . ?
Cu2 N5 H5 99.0(16) . . ?
N5 C21 C22 113.45(17) . . ?
N5 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N5 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 108.74(16) . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N6 C23 C22 112.01(17) . . ?
N6 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
N6 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 N6 C24 110.96(17) . . ?
C25 N6 C23 112.04(17) . . ?
C24 N6 C23 110.95(16) . . ?
C25 N6 H6 106.4(17) . . ?
C24 N6 H6 107.9(17) . . ?
C23 N6 H6 108.5(17) . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 Cl1 O5 109.45(14) . . ?
O6 Cl1 O3 109.2(3) . . ?
O5 Cl1 O3 110.0(3) . . ?
O6 Cl1 O4 109.16(16) . . ?
O5 Cl1 O4 109.4(2) . . ?
O3 Cl1 O4 109.6(3) . . ?
O5A Cl1A O4A 111.6(14) . . ?
O5A Cl1A O6A 112.7(10) . . ?
O4A Cl1A O6A 112.6(11) . . ?
O5A Cl1A O3A 109.5(17) . . ?
O4A Cl1A O3A 106.7(18) . . ?
O6A Cl1A O3A 103.2(15) . . ?
Cl1A O4A Cu2 147.4(19) . . ?
O9 Cl2 O11 110.00(12) . . ?
O9 Cl2 O12 108.81(11) . . ?
O11 Cl2 O12 110.84(11) . . ?
O9 Cl2 O10 109.68(10) . . ?
O11 Cl2 O10 109.10(10) . . ?
O12 Cl2 O10 108.38(10) . . ?
O13 Cl3 O16 110.9(3) . . ?
O13 Cl3 O14 108.6(3) . . ?
O16 Cl3 O14 108.2(3) . . ?
O13 Cl3 O15 111.6(4) . . ?
O16 Cl3 O15 110.7(4) . . ?
O14 Cl3 O15 106.6(3) . . ?
O16A Cl3A O13A 115.8(9) . . ?
O16A Cl3A O14A 109.5(9) . . ?
O13A Cl3A O14A 103.8(9) . . ?
O16A Cl3A O15A 112.2(9) . . ?
O13A Cl3A O15A 102.2(10) . . ?
O14A Cl3A O15A 113.0(10) . . ?
O20 Cl4 O18 110.7(3) . . ?
O20 Cl4 O17 108.7(3) . . ?
O18 Cl4 O17 110.5(3) . . ?
O20 Cl4 O19 107.5(3) . . ?
O18 Cl4 O19 109.7(3) . . ?
O17 Cl4 O19 109.8(3) . . ?
O20A Cl4A O17A 115.6(11) . . ?
O20A Cl4A O18A 110.6(10) . . ?
O17A Cl4A O18A 111.0(9) . . ?
O20A Cl4A O19A 106.7(11) . . ?
O17A Cl4A O19A 108.7(11) . . ?
O18A Cl4A O19A 103.4(8) . . ?
H24D O24 H24E 104.5 . . ?

_refine_diff_density_max         1.340
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.068




####################################################################### 
# 
# 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_complex-3
_database_code_depnum_ccdc_archive 'CCDC 2096902'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-09-27 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            'C74 H105 Br16 Cu6 N14 O23'
_chemical_formula_weight         3218.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.631(15)
_cell_length_b                   14.08(2)
_cell_length_c                   15.56(2)
_cell_angle_alpha                77.86(5)
_cell_angle_beta                 70.99(5)
_cell_angle_gamma                76.97(5)
_cell_volume                     2520(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    602
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      25.08

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_F_000             1565
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    7.661
_shelx_estimated_absorpt_T_min   0.261
_shelx_estimated_absorpt_T_max   0.579
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4506
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101753
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         27.202
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11161
_reflns_number_gt                9197
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0143P)²+11.8273P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11161
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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 0.33084(4) 0.69535(4) 0.40256(3) 0.02350(11) Uani 1 1 d . . . . .
Cu2 Cu 0.49517(4) 0.73907(4) 0.49374(3) 0.02387(11) Uani 1 1 d . . . . .
Cu3 Cu 0.500000 0.500000 1.000000 0.01993(14) Uani 1 2 d S . P . .
Cu4 Cu 0.500000 0.500000 0.500000 0.01956(14) Uani 1 2 d S . P . .
Br1 Br 0.86743(4) 0.59733(3) 0.80106(3) 0.03019(10) Uani 1 1 d . . . . .
Br2 Br 0.83768(4) 0.84435(3) 0.75555(3) 0.03368(11) Uani 1 1 d . . . . .
Br3 Br 0.58416(4) 0.97778(3) 0.83787(4) 0.04402(14) Uani 1 1 d . . . . .
Br4 Br 0.37260(4) 0.86282(3) 0.97486(4) 0.03350(11) Uani 1 1 d . . . . .
Br5 Br 0.14357(4) 0.35254(4) 0.61866(3) 0.03432(11) Uani 1 1 d . . . . .
Br6 Br 0.04074(4) 0.35099(4) 0.84483(3) 0.03435(11) Uani 1 1 d . . . . .
Br7 Br 0.18550(4) 0.42569(4) 0.95395(3) 0.03634(12) Uani 1 1 d . . . . .
Br8 Br 0.42523(4) 0.50906(4) 0.83226(3) 0.03533(11) Uani 1 1 d . . . . .
O1 O 0.4697(2) 0.7560(2) 0.37276(19) 0.0243(6) Uani 1 1 d . . . . .
O2 O 0.3677(2) 0.6746(2) 0.51964(19) 0.0262(6) Uani 1 1 d . . . . .
O3 O 0.4448(2) 0.6403(2) 0.9890(2) 0.0241(6) Uani 1 1 d . . . . .
O4 O 0.6413(2) 0.5331(2) 0.9145(2) 0.0241(6) Uani 1 1 d . . . . .
O5 O 0.4801(2) 0.4980(2) 0.62879(19) 0.0236(6) Uani 1 1 d . . . . .
O6 O 0.3678(2) 0.4328(2) 0.54066(18) 0.0220(6) Uani 1 1 d . . . . .
N1 N 0.3559(3) 0.6927(3) 0.2709(3) 0.0293(8) Uani 1 1 d . . . . .
N2 N 0.2157(3) 0.6022(3) 0.4593(3) 0.0274(8) Uani 1 1 d . . . . .
H2 H 0.265(5) 0.550(4) 0.477(4) 0.042(15) Uiso 1 1 d . . . . .
N3 N 0.2032(3) 0.8382(3) 0.4263(3) 0.0364(9) Uani 1 1 d . . . . .
N4 N 0.5947(3) 0.8352(3) 0.4496(3) 0.0294(8) Uani 1 1 d . . . . .
N5 N 0.5224(3) 0.7021(3) 0.6188(2) 0.0263(8) Uani 1 1 d . . . . .
H5 H 0.514(4) 0.637(4) 0.629(3) 0.033(14) Uiso 1 1 d . . . . .
N6 N 0.1368(4) 0.7903(3) 0.8355(3) 0.0411(10) Uani 1 1 d . . . . .
H6 H 0.109(5) 0.836(4) 0.783(4) 0.050(17) Uiso 1 1 d . . . . .
C1 C 0.5271(3) 0.6884(3) 0.9348(3) 0.0206(8) Uani 1 1 d . . . . .
C2 C 0.6340(3) 0.6304(3) 0.8960(3) 0.0212(8) Uani 1 1 d . . . . .
C3 C 0.7245(3) 0.6785(3) 0.8433(3) 0.0240(9) Uani 1 1 d . . . . .
C4 C 0.7117(4) 0.7819(3) 0.8256(3) 0.0253(9) Uani 1 1 d . . . . .
C5 C 0.6071(4) 0.8384(3) 0.8610(3) 0.0270(9) Uani 1 1 d . . . . .
C6 C 0.5155(4) 0.7909(3) 0.9170(3) 0.0238(9) Uani 1 1 d . . . . .
C7 C 0.3841(3) 0.4657(3) 0.6786(3) 0.0195(8) Uani 1 1 d . . . . .
C8 C 0.3232(3) 0.4312(3) 0.6319(3) 0.0198(8) Uani 1 1 d . . . . .
C9 C 0.2218(3) 0.3984(3) 0.6829(3) 0.0218(8) Uani 1 1 d . . . . .
C10 C 0.1786(3) 0.3963(3) 0.7792(3) 0.0232(9) Uani 1 1 d . . . . .
C11 C 0.2385(3) 0.4293(3) 0.8243(3) 0.0231(8) Uani 1 1 d . . . . .
C12 C 0.3398(4) 0.4641(3) 0.7741(3) 0.0234(8) Uani 1 1 d . . . . .
C13 C 0.5387(3) 0.7879(3) 0.2914(3) 0.0235(8) Uani 1 1 d . . . . .
C14 C 0.6262(4) 0.8379(3) 0.2853(3) 0.0273(9) Uani 1 1 d . . . . .
C15 C 0.6995(4) 0.8675(3) 0.1980(3) 0.0317(10) Uani 1 1 d . . . . .
H15 H 0.757696 0.901798 0.194840 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6907(4) 0.8492(3) 0.1172(3) 0.0321(10) Uani 1 1 d . . . . .
C17 C 0.6018(4) 0.8028(3) 0.1241(3) 0.0297(10) Uani 1 1 d . . . . .
H17 H 0.592518 0.790686 0.069342 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5253(4) 0.7730(3) 0.2083(3) 0.0248(9) Uani 1 1 d . . . . .
C19 C 0.7722(5) 0.8788(4) 0.0243(3) 0.0433(13) Uani 1 1 d . . . . .
H19A H 0.822284 0.918726 0.031378 0.065 Uiso 1 1 calc R U . . .
H19B H 0.729057 0.917276 -0.017363 0.065 Uiso 1 1 calc R U . . .
H19C H 0.817907 0.819454 -0.001117 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4377(4) 0.7241(3) 0.2042(3) 0.0304(10) Uani 1 1 d . . . . .
H20 H 0.441284 0.713928 0.144719 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2831(5) 0.6431(4) 0.2443(4) 0.0410(12) Uani 1 1 d . . . . .
H21A H 0.320490 0.629138 0.180539 0.049 Uiso 1 1 calc R U . . .
H21B H 0.210109 0.687877 0.245408 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2598(4) 0.5485(4) 0.3066(4) 0.0397(12) Uani 1 1 d . . . . .
H22A H 0.331427 0.511250 0.318301 0.048 Uiso 1 1 calc R U . . .
H22B H 0.233628 0.508038 0.275111 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1713(4) 0.5640(4) 0.3976(4) 0.0388(12) Uani 1 1 d . . . . .
H23A H 0.104599 0.611348 0.386194 0.047 Uiso 1 1 calc R U . . .
H23B H 0.145751 0.500641 0.428748 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1210(4) 0.6344(4) 0.5397(4) 0.0362(11) Uani 1 1 d . . . . .
H24A H 0.153138 0.635275 0.589606 0.043 Uiso 1 1 calc R U . . .
H24B H 0.069643 0.585022 0.562174 0.043 Uiso 1 1 calc R U . . .
C25 C 0.0514(4) 0.7352(4) 0.5203(4) 0.0461(13) Uani 1 1 d . . . . .
H25A H -0.021139 0.741181 0.570305 0.055 Uiso 1 1 calc R U . . .
H25B H 0.032691 0.738787 0.462480 0.055 Uiso 1 1 calc R U . . .
C26 C 0.1084(5) 0.8237(4) 0.5115(4) 0.0493(14) Uani 1 1 d . . . . .
H26A H 0.050194 0.884222 0.514153 0.059 Uiso 1 1 calc R U . . .
H26B H 0.137633 0.815129 0.564965 0.059 Uiso 1 1 calc R U . . .
C27 C 0.2591(5) 0.9155(4) 0.4362(4) 0.0487(14) Uani 1 1 d . . . . .
H27A H 0.320537 0.929116 0.379865 0.073 Uiso 1 1 calc R U . . .
H27B H 0.290593 0.892682 0.488318 0.073 Uiso 1 1 calc R U . . .
H27C H 0.203311 0.975883 0.447094 0.073 Uiso 1 1 calc R U . . .
C28 C 0.1594(5) 0.8752(4) 0.3455(4) 0.0537(15) Uani 1 1 d . . . . .
H28A H 0.106362 0.937340 0.355013 0.081 Uiso 1 1 calc R U . . .
H28B H 0.119902 0.826415 0.337986 0.081 Uiso 1 1 calc R U . . .
H28C H 0.222951 0.886401 0.290163 0.081 Uiso 1 1 calc R U . . .
C29 C 0.6426(4) 0.8646(3) 0.3643(3) 0.0301(10) Uani 1 1 d . . . . .
H29 H 0.694445 0.908763 0.351853 0.036 Uiso 1 1 calc R U . . .
C30 C 0.6158(4) 0.8795(4) 0.5197(3) 0.0358(11) Uani 1 1 d . . . . .
H30A H 0.542190 0.911176 0.557881 0.043 Uiso 1 1 calc R U . . .
H30B H 0.662414 0.931604 0.488159 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6758(4) 0.8050(4) 0.5818(4) 0.0401(12) Uani 1 1 d . . . . .
H31A H 0.659596 0.831616 0.639664 0.048 Uiso 1 1 calc R U . . .
H31B H 0.758729 0.798787 0.551637 0.048 Uiso 1 1 calc R U . . .
C32 C 0.6446(4) 0.7021(4) 0.6061(3) 0.0325(10) Uani 1 1 d . . . . .
H32A H 0.691770 0.663084 0.556674 0.039 Uiso 1 1 calc R U . . .
H32B H 0.663126 0.669218 0.663515 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4496(4) 0.7498(4) 0.6988(3) 0.0336(10) Uani 1 1 d . . . . .
H33A H 0.455988 0.820530 0.686085 0.040 Uiso 1 1 calc R U . . .
H33B H 0.476818 0.719411 0.752859 0.040 Uiso 1 1 calc R U . . .
C34 C 0.3249(4) 0.7402(4) 0.7212(3) 0.0326(10) Uani 1 1 d . . . . .
H34A H 0.318317 0.671054 0.722940 0.039 Uiso 1 1 calc R U . . .
H34B H 0.291475 0.782484 0.673856 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2631(4) 0.7730(4) 0.8153(3) 0.0380(11) Uani 1 1 d . . . . .
H35A H 0.285349 0.721777 0.863526 0.046 Uiso 1 1 calc R U . . .
H35B H 0.287088 0.834545 0.817450 0.046 Uiso 1 1 calc R U . . .
C36 C 0.0831(5) 0.8420(6) 0.9182(4) 0.0641(18) Uani 1 1 d . . . . .
H36A H 0.000413 0.855768 0.930150 0.096 Uiso 1 1 calc R U . . .
H36B H 0.111516 0.904198 0.906814 0.096 Uiso 1 1 calc R U . . .
H36C H 0.102264 0.799989 0.971654 0.096 Uiso 1 1 calc R U . . .
C37 C 0.0928(5) 0.6978(4) 0.8508(5) 0.0561(16) Uani 1 1 d . . . . .
H37A H 0.126057 0.665910 0.795458 0.084 Uiso 1 1 calc R U . . .
H37B H 0.009888 0.712371 0.864079 0.084 Uiso 1 1 calc R U . . .
H37C H 0.113034 0.653666 0.902849 0.084 Uiso 1 1 calc R U . . .
N100 N 0.1303(4) 0.9839(3) 0.6702(3) 0.0435(11) Uani 1 1 d . . . . .
O101 O 0.0615(4) 0.9248(3) 0.6995(3) 0.0648(13) Uani 1 1 d . . . . .
O102 O 0.1194(4) 1.0574(3) 0.6113(3) 0.0680(13) Uani 1 1 d . . . . .
O103 O 0.2140(5) 0.9630(4) 0.6965(6) 0.126(3) Uani 1 1 d . . . . .
O100 O 0.2104(3) 0.6551(3) 1.0453(3) 0.0379(9) Uani 1 1 d . . . . .
H10A H 0.269(5) 0.670(4) 1.031(4) 0.031(15) Uiso 1 1 d . . . . .
H10B H 0.221(6) 0.602(5) 1.057(5) 0.05(2) Uiso 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 O2 1.972(4) . ?
Cu1 N1 1.975(5) . ?
Cu1 O1 2.000(4) . ?
Cu1 N2 2.037(4) . ?
Cu1 N3 2.289(5) . ?
Cu2 O2 1.913(4) . ?
Cu2 N4 1.923(4) . ?
Cu2 O1 1.968(4) . ?
Cu2 N5 2.025(5) . ?
Cu3 O3 1.931(4) . ?
Cu3 O3 1.931(4) 2_667 ?
Cu3 O4 1.934(4) 2_667 ?
Cu3 O4 1.934(4) . ?
Cu4 O5 1.931(4) 2_666 ?
Cu4 O5 1.931(4) . ?
Cu4 O6 1.963(3) 2_666 ?
Cu4 O6 1.963(3) . ?
Br1 C3 1.900(5) . ?
Br2 C4 1.894(5) . ?
Br3 C5 1.892(5) . ?
Br4 C6 1.896(5) . ?
Br5 C9 1.896(4) . ?
Br6 C10 1.885(4) . ?
Br7 C11 1.900(5) . ?
Br8 C12 1.889(5) . ?
O1 C13 1.334(5) . ?
O3 C1 1.326(5) . ?
O4 C2 1.328(5) . ?
O5 C7 1.329(5) . ?
O6 C8 1.343(5) . ?
N1 C20 1.286(6) . ?
N1 C21 1.471(6) . ?
N2 C24 1.490(6) . ?
N2 C23 1.493(6) . ?
N2 H2 0.90(6) . ?
N3 C26 1.481(7) . ?
N3 C27 1.483(7) . ?
N3 C28 1.485(7) . ?
N4 C29 1.288(6) . ?
N4 C30 1.482(6) . ?
N5 C33 1.474(6) . ?
N5 C32 1.491(6) . ?
N5 H5 0.92(5) . ?
N6 C37 1.474(7) . ?
N6 C35 1.494(6) . ?
N6 C36 1.499(8) . ?
N6 H6 1.02(6) . ?
C1 C6 1.393(6) . ?
C1 C2 1.426(6) . ?
C2 C3 1.393(6) . ?
C3 C4 1.406(6) . ?
C4 C5 1.385(6) . ?
C5 C6 1.411(6) . ?
C7 C12 1.403(6) . ?
C7 C8 1.427(6) . ?
C8 C9 1.391(6) . ?
C9 C10 1.414(6) . ?
C10 C11 1.387(6) . ?
C11 C12 1.399(6) . ?
C13 C14 1.407(6) . ?
C13 C18 1.420(6) . ?
C14 C15 1.411(6) . ?
C14 C29 1.445(7) . ?
C15 C16 1.379(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(7) . ?
C16 C19 1.513(6) . ?
C17 C18 1.398(6) . ?
C17 H17 0.9500 . ?
C18 C20 1.454(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C21 C22 1.499(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.515(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.519(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.537(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C30 C31 1.518(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.529(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.531(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N100 O103 1.211(7) . ?
N100 O102 1.244(6) . ?
N100 O101 1.249(6) . ?
O100 H10A 0.76(6) . ?
O100 H10B 0.73(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N1 157.91(15) . . ?
O2 Cu1 O1 74.97(13) . . ?
N1 Cu1 O1 90.91(15) . . ?
O2 Cu1 N2 90.17(15) . . ?
N1 Cu1 N2 99.77(17) . . ?
O1 Cu1 N2 161.67(14) . . ?
O2 Cu1 N3 96.40(16) . . ?
N1 Cu1 N3 101.98(17) . . ?
O1 Cu1 N3 95.94(17) . . ?
N2 Cu1 N3 96.35(19) . . ?
O2 Cu2 N4 162.40(15) . . ?
O2 Cu2 O1 77.03(13) . . ?
N4 Cu2 O1 91.33(15) . . ?
O2 Cu2 N5 98.45(15) . . ?
N4 Cu2 N5 94.44(17) . . ?
O1 Cu2 N5 172.34(15) . . ?
O3 Cu3 O3 180.0 . 2_667 ?
O3 Cu3 O4 93.94(14) . 2_667 ?
O3 Cu3 O4 86.06(14) 2_667 2_667 ?
O3 Cu3 O4 86.06(14) . . ?
O3 Cu3 O4 93.94(14) 2_667 . ?
O4 Cu3 O4 180.0 2_667 . ?
O5 Cu4 O5 180.0 2_666 . ?
O5 Cu4 O6 86.45(13) 2_666 2_666 ?
O5 Cu4 O6 93.56(12) . 2_666 ?
O5 Cu4 O6 93.55(13) 2_666 . ?
O5 Cu4 O6 86.45(13) . . ?
O6 Cu4 O6 180.0 2_666 . ?
C13 O1 Cu2 127.0(3) . . ?
C13 O1 Cu1 130.0(3) . . ?
Cu2 O1 Cu1 102.36(14) . . ?
Cu2 O2 Cu1 105.46(15) . . ?
C1 O3 Cu3 109.9(3) . . ?
C2 O4 Cu3 109.5(3) . . ?
C7 O5 Cu4 109.5(2) . . ?
C8 O6 Cu4 108.0(2) . . ?
C20 N1 C21 114.9(4) . . ?
C20 N1 Cu1 125.7(3) . . ?
C21 N1 Cu1 119.2(3) . . ?
C24 N2 C23 110.3(4) . . ?
C24 N2 Cu1 114.4(3) . . ?
C23 N2 Cu1 119.0(3) . . ?
C24 N2 H2 111(3) . . ?
C23 N2 H2 104(4) . . ?
Cu1 N2 H2 96(4) . . ?
C26 N3 C27 107.1(4) . . ?
C26 N3 C28 110.7(5) . . ?
C27 N3 C28 107.4(4) . . ?
C26 N3 Cu1 111.6(3) . . ?
C27 N3 Cu1 110.4(3) . . ?
C28 N3 Cu1 109.6(3) . . ?
C29 N4 C30 118.1(4) . . ?
C29 N4 Cu2 124.9(3) . . ?
C30 N4 Cu2 117.0(3) . . ?
C33 N5 C32 110.6(4) . . ?
C33 N5 Cu2 122.6(3) . . ?
C32 N5 Cu2 108.2(3) . . ?
C33 N5 H5 110(3) . . ?
C32 N5 H5 106(3) . . ?
Cu2 N5 H5 97(3) . . ?
C37 N6 C35 112.1(4) . . ?
C37 N6 C36 110.1(5) . . ?
C35 N6 C36 109.3(4) . . ?
C37 N6 H6 107(3) . . ?
C35 N6 H6 113(3) . . ?
C36 N6 H6 106(3) . . ?
O3 C1 C6 123.7(4) . . ?
O3 C1 C2 117.0(4) . . ?
C6 C1 C2 119.3(4) . . ?
O4 C2 C3 124.1(4) . . ?
O4 C2 C1 117.3(4) . . ?
C3 C2 C1 118.6(4) . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 Br1 116.6(3) . . ?
C4 C3 Br1 121.6(3) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 Br2 119.9(3) . . ?
C3 C4 Br2 120.3(3) . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 Br3 121.7(3) . . ?
C6 C5 Br3 119.0(3) . . ?
C1 C6 C5 121.4(4) . . ?
C1 C6 Br4 116.8(3) . . ?
C5 C6 Br4 121.8(3) . . ?
O5 C7 C12 123.5(4) . . ?
O5 C7 C8 117.8(4) . . ?
C12 C7 C8 118.7(4) . . ?
O6 C8 C9 124.0(4) . . ?
O6 C8 C7 117.5(3) . . ?
C9 C8 C7 118.5(4) . . ?
C8 C9 C10 122.3(4) . . ?
C8 C9 Br5 117.3(3) . . ?
C10 C9 Br5 120.4(3) . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 Br6 120.6(3) . . ?
C9 C10 Br6 120.4(3) . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 Br7 120.6(3) . . ?
C12 C11 Br7 119.8(3) . . ?
C11 C12 C7 121.9(4) . . ?
C11 C12 Br8 121.4(3) . . ?
C7 C12 Br8 116.7(3) . . ?
O1 C13 C14 121.1(4) . . ?
O1 C13 C18 120.9(4) . . ?
C14 C13 C18 118.0(4) . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 C29 123.2(4) . . ?
C15 C14 C29 117.5(4) . . ?
C16 C15 C14 123.3(5) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C17 116.8(4) . . ?
C15 C16 C19 122.6(5) . . ?
C17 C16 C19 120.5(5) . . ?
C16 C17 C18 122.6(4) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C13 120.0(4) . . ?
C17 C18 C20 116.0(4) . . ?
C13 C18 C20 124.0(4) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C18 128.1(4) . . ?
N1 C20 H20 116.0 . . ?
C18 C20 H20 116.0 . . ?
N1 C21 C22 112.5(4) . . ?
N1 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N1 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 113.1(5) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N2 C23 C22 112.2(4) . . ?
N2 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
N2 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N2 C24 C25 114.8(4) . . ?
N2 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
N2 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 C26 115.5(5) . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
N3 C26 C25 114.6(5) . . ?
N3 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
N3 C26 H26B 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C14 127.2(4) . . ?
N4 C29 H29 116.4 . . ?
C14 C29 H29 116.4 . . ?
N4 C30 C31 113.1(4) . . ?
N4 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N4 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C32 116.2(4) . . ?
C30 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
N5 C32 C31 113.7(4) . . ?
N5 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
N5 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N5 C33 C34 112.2(4) . . ?
N5 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
N5 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C35 107.2(4) . . ?
C33 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
N6 C35 C34 112.5(4) . . ?
N6 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
N6 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O103 N100 O102 120.2(5) . . ?
O103 N100 O101 116.9(5) . . ?
O102 N100 O101 122.6(5) . . ?
H10A O100 H10B 105(7) . . ?

_refine_diff_density_max         1.162
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.118




