# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1158Ex_0m_a_tw
_audit_block_doi                 10.5517/ccdc.csd.cc24l9ln
_database_code_depnum_ccdc_archive 'CCDC 1983801'
loop_
_audit_author_name
_audit_author_address
'Mohammad Hedayetullah Mir'
;Aliah University
India
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_1158Ex_0m_a_tw      
;
PROBLEM: D-H Without Acceptor       O0AA     --H0AB     .     Please Check
D-H Without Acceptor       O15      --H15A     .     Please Check  
RESPONSE: There  are no suitable acceptors around this H atom.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H61 Cl6 Cu3 N6 O14'
_chemical_formula_weight         1721.65

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

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

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

_cell_length_a                   13.3784(10)
_cell_length_b                   13.4372(10)
_cell_length_c                   22.8411(17)
_cell_angle_alpha                79.854(4)
_cell_angle_beta                 86.664(4)
_cell_angle_gamma                82.954(3)
_cell_volume                     4008.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      26.34

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1756
_exptl_transmission_factor_min   0.562
_exptl_transmission_factor_max   0.714
_exptl_crystal_size_max          0.92
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.054
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13945
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.892
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_full        25.075
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             13945
_reflns_number_gt                9856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1190P)²+21.8831P] 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         13945
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0922
_refine_ls_wR_factor_ref         0.2673
_refine_ls_wR_factor_gt          0.2438
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Cu2 Cu 0.03907(6) 0.05724(6) 0.90929(4) 0.0319(2) Uani 1 1 d . . . A 1
Cu3 Cu 0.72673(6) 0.77645(8) 0.76133(5) 0.0399(3) Uani 1 1 d D . . B 1
Cu1 Cu 0.02750(7) 0.46593(7) 0.59324(5) 0.0425(3) Uani 1 1 d . . . C 1
Cl2 Cl -0.60203(19) 0.1965(2) 0.95127(18) 0.0896(10) Uani 1 1 d . . . A 1
Cl4 Cl 0.6121(2) 0.3576(3) 1.08247(14) 0.0867(9) Uani 1 1 d . . . D 1
Cl3 Cl 0.5072(3) 0.4266(3) 0.83073(18) 0.1033(12) Uani 1 1 d . . . E 1
Cl1 Cl 0.4969(3) 0.2120(3) 0.64439(17) 0.1162(14) Uani 1 1 d . . . F 1
Cl5 Cl 0.6012(4) 1.0520(5) 0.40173(18) 0.156(2) Uani 1 1 d . . . G 1
Cl6 Cl -0.6077(3) 0.6495(3) 0.5662(4) 0.186(3) Uani 1 1 d . . . H 1
O2 O -0.1060(4) 0.0873(4) 0.9192(3) 0.0412(13) Uani 1 1 d . . . A 1
O3 O 0.1706(4) 0.0568(4) 0.8643(3) 0.0432(13) Uani 1 1 d . . . A 1
O1 O -0.1287(4) -0.0090(4) 1.0074(2) 0.0428(13) Uani 1 1 d . . . A 1
O7 O -0.1192(4) 0.4923(5) 0.5929(3) 0.0516(15) Uani 1 1 d . . . C 1
O10 O 0.7253(4) 0.6853(4) 0.8391(3) 0.0439(13) Uani 1 1 d . . . B 1
O5 O 0.1585(4) 0.4351(4) 0.6321(3) 0.0518(15) Uani 1 1 d . . . C 1
N4 N 0.0287(4) 0.9093(4) 0.9044(3) 0.0317(13) Uani 1 1 d . . . A 1
N3 N 0.0477(5) 0.2047(4) 0.9160(3) 0.0345(14) Uani 1 1 d . . . A 1
N2 N 0.0196(5) 1.3161(5) 0.5927(3) 0.0443(16) Uani 1 1 d . . . I 1
O9 O 0.7509(6) 0.5425(5) 0.8016(3) 0.0678(19) Uani 1 1 d . . . B 1
O8 O -0.1225(5) 0.5220(6) 0.4950(3) 0.0708(19) Uani 1 1 d . . . C 1
O18 O 0.7118(5) 0.9059(5) 0.8222(3) 0.0676(19) Uani 1 1 d D . . B 1
H18 H 0.719(6) 0.9692(16) 0.8111(18) 0.101 Uiso 1 1 d D U . J 1
N6 N -0.1233(5) 0.7690(6) 0.7557(3) 0.0431(16) Uani 1 1 d . . . K 1
N1 N 0.0351(5) 0.6165(5) 0.5896(3) 0.0414(16) Uani 1 1 d . . . C 1
N5 N 0.5755(4) 0.7812(5) 0.7602(3) 0.0412(16) Uani 1 1 d . . . B 1
O6 O 0.0607(5) 0.4400(6) 0.7128(3) 0.076(2) Uani 1 1 d . . . C 1
C57 C -0.0573(6) 0.8765(5) 0.8952(3) 0.0362(17) Uani 1 1 d . . . A 1
H57 H -0.113672 0.923872 0.887209 0.043 Uiso 1 1 calc R U . A 1
O4 O 0.0664(5) 0.0974(6) 0.7894(3) 0.073(2) Uani 1 1 d . . . A 1
C28 C -0.2701(5) 0.0890(5) 0.9610(3) 0.0314(16) Uani 1 1 d . . . A 1
C60 C -0.0420(6) 0.6818(6) 0.6051(4) 0.0425(19) Uani 1 1 d . . . C 1
H60 H -0.102229 0.656565 0.618913 0.051 Uiso 1 1 calc R U . C 1
C27 C -0.1591(5) 0.0529(5) 0.9637(3) 0.0311(16) Uani 1 1 d . . . A 1
C56 C -0.0671(6) 0.7733(6) 0.8970(3) 0.0382(18) Uani 1 1 d . . . A 1
H56 H -0.128759 0.752928 0.890181 0.046 Uiso 1 1 calc R U . A 1
C49 C 0.1332(6) 0.3315(6) 0.9478(4) 0.044(2) Uani 1 1 d . . . A 1
H49 H 0.186551 0.346489 0.967900 0.052 Uiso 1 1 calc R U . A 1
C50 C 0.0619(6) 0.4094(5) 0.9228(4) 0.0380(18) Uani 1 1 d . . . A 1
C48 C 0.1245(6) 0.2311(6) 0.9428(4) 0.045(2) Uani 1 1 d . . . A 1
H48 H 0.173964 0.180317 0.958682 0.054 Uiso 1 1 calc R U . A 1
C55 C 0.0156(6) 0.7026(5) 0.9090(3) 0.0354(17) Uani 1 1 d . . . A 1
C58 C 0.1092(6) 0.8409(6) 0.9159(4) 0.045(2) Uani 1 1 d . . . A 1
H58 H 0.169806 0.863619 0.922426 0.054 Uiso 1 1 calc R U . A 1
C14 C 0.7030(6) 0.5316(6) 0.9042(4) 0.0408(19) Uani 1 1 d . . . B 1
C20 C -0.1642(6) 0.5196(6) 0.5448(4) 0.043(2) Uani 1 1 d . . . C 1
C33 C -0.3337(6) 0.0683(6) 1.0110(4) 0.0432(19) Uani 1 1 d . . . A 1
H33 H -0.307957 0.030674 1.046183 0.052 Uiso 1 1 calc R U . A 1
C29 C -0.3098(6) 0.1404(6) 0.9080(4) 0.044(2) Uani 1 1 d . . . A 1
H29 H -0.267725 0.152915 0.874347 0.053 Uiso 1 1 calc R U . A 1
C21 C -0.2756(6) 0.5509(6) 0.5507(4) 0.047(2) Uani 1 1 d . . . C 1
C67 C 0.0063(7) 1.1116(6) 0.5938(4) 0.049(2) Uani 1 1 d . . . I 1
C69 C 0.0881(7) 1.2601(7) 0.5648(4) 0.056(2) Uani 1 1 d . . . I 1
H69 H 0.141897 1.290793 0.544803 0.067 Uiso 1 1 calc R U . I 1
C61 C -0.0362(6) 0.7834(6) 0.6015(4) 0.045(2) Uani 1 1 d . . . C 1
H61 H -0.092266 0.824830 0.612770 0.054 Uiso 1 1 calc R U . C 1
C13 C 0.7300(6) 0.5887(7) 0.8436(4) 0.046(2) Uani 1 1 d . . . B 1
C54 C 0.0047(6) 0.5951(6) 0.9103(4) 0.045(2) Uani 1 1 d . . . A 1
H54 H -0.057069 0.580929 0.899181 0.054 Uiso 1 1 calc R U . A 1
C51 C -0.0127(7) 0.3811(6) 0.8930(4) 0.052(2) Uani 1 1 d . . . A 1
H51 H -0.059869 0.430581 0.873568 0.063 Uiso 1 1 calc R U . A 1
C35 C 0.2398(7) 0.1198(6) 0.7690(4) 0.047(2) Uani 1 1 d . . . A 1
C53 C 0.0728(7) 0.5159(6) 0.9254(4) 0.046(2) Uani 1 1 d . . . A 1
H53 H 0.133248 0.528870 0.939081 0.055 Uiso 1 1 calc R U . A 1
C52 C -0.0189(7) 0.2783(6) 0.8916(4) 0.049(2) Uani 1 1 d . . . A 1
H52 H -0.072388 0.261377 0.872517 0.058 Uiso 1 1 calc R U . A 1
C68 C 0.0839(7) 1.1587(7) 0.5638(4) 0.054(2) Uani 1 1 d . . . I 1
H68 H 0.133242 1.122491 0.542948 0.064 Uiso 1 1 calc R U . I 1
C12 C 0.0396(6) 0.6712(9) 0.7540(5) 0.063(3) Uani 1 1 d . . . K 1
H12 H 0.076342 0.607552 0.755045 0.075 Uiso 1 1 calc R U . K 1
C32 C -0.4344(7) 0.1035(7) 1.0084(5) 0.058(2) Uani 1 1 d . . . A 1
H32 H -0.476723 0.093004 1.042140 0.070 Uiso 1 1 calc R U . A 1
C3 C 0.3665(6) 0.7953(7) 0.7525(4) 0.052(2) Uani 1 1 d . . . L 1
C8 C 0.0869(6) 0.7545(9) 0.7506(4) 0.057(3) Uani 1 1 d . . . K 1
C66 C -0.0046(7) 1.0025(6) 0.5966(4) 0.048(2) Uani 1 1 d . . . I 1
H66 H -0.064424 0.979712 0.613382 0.058 Uiso 1 1 calc R U . I 1
C59 C 0.1063(6) 0.7362(6) 0.9184(4) 0.050(2) Uani 1 1 d . . . A 1
H59 H 0.163920 0.690444 0.926292 0.060 Uiso 1 1 calc R U . A 1
C34 C 0.1517(6) 0.0886(6) 0.8097(4) 0.045(2) Uani 1 1 d . . . A 1
C45 C 0.4010(8) 0.4222(7) 0.7901(5) 0.063(3) Uani 1 1 d . . . E 1
C30 C -0.4129(7) 0.1734(7) 0.9048(4) 0.052(2) Uani 1 1 d . . . A 1
H30 H -0.440536 0.207403 0.869274 0.063 Uiso 1 1 calc R U . A 1
C65 C 0.0631(7) 0.9349(6) 0.5773(4) 0.052(2) Uani 1 1 d . . . I 1
H65 H 0.122733 0.957193 0.559747 0.062 Uiso 1 1 calc R U . I 1
C11 C -0.0659(6) 0.6815(8) 0.7561(4) 0.050(2) Uani 1 1 d . . . K 1
H11 H -0.097610 0.623129 0.757924 0.060 Uiso 1 1 calc R U . K 1
C15 C 0.6639(7) 0.5837(7) 0.9497(4) 0.052(2) Uani 1 1 d . . . B 1
H15 H 0.657388 0.654446 0.943102 0.062 Uiso 1 1 calc R U . B 1
C31 C -0.4718(6) 0.1542(7) 0.9555(5) 0.053(2) Uani 1 1 d . . . A 1
C42 C 0.2377(7) 0.4278(6) 0.7230(4) 0.049(2) Uani 1 1 d . . . C 1
C10 C -0.0778(6) 0.8532(8) 0.7513(4) 0.053(2) Uani 1 1 d . . . K 1
H10 H -0.116529 0.915842 0.750149 0.063 Uiso 1 1 calc R U . K 1
C40 C 0.2256(8) 0.1485(8) 0.7084(4) 0.065(3) Uani 1 1 d . . . A 1
H40 H 0.162341 0.148707 0.693546 0.078 Uiso 1 1 calc R U . A 1
C41 C 0.1429(7) 0.4338(7) 0.6874(4) 0.050(2) Uani 1 1 d . . . C 1
C18 C 0.6842(7) 0.3733(7) 0.9698(5) 0.059(2) Uani 1 1 d . . . M 1
H18A H 0.691081 0.302504 0.976954 0.071 Uiso 1 1 calc R U . M 1
O15 O 0.6895(9) 0.0952(9) 0.7604(5) 0.046(3) Uani 0.5 1 d D . P N 2
H15A H 0.688(12) 0.136(12) 0.728(5) 0.069 Uiso 0.5 1 d D U P O 2
H15B H 0.752(3) 0.081(14) 0.767(8) 0.069 Uiso 0.5 1 d D U P P 2
C2 C 0.4258(7) 0.7043(8) 0.7598(5) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.396327 0.644420 0.762250 0.078 Uiso 1 1 calc R U . L 1
C47 C 0.2284(8) 0.4172(10) 0.7842(5) 0.074(3) Uani 1 1 d . . . . .
H47 H 0.165463 0.409909 0.802953 0.088 Uiso 1 1 calc R U . C 1
C62 C 0.0509(6) 0.8262(6) 0.5815(4) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.0303(7) 0.8483(9) 0.7484(4) 0.063(3) Uani 1 1 d . . . . .
H9 H 0.061552 0.907272 0.745156 0.076 Uiso 1 1 calc R U . K 1
C43 C 0.3303(7) 0.4337(8) 0.6959(5) 0.065(3) Uani 1 1 d . . . . .
H43 H 0.337531 0.439027 0.654774 0.078 Uiso 1 1 calc R U . C 1
C17 C 0.6463(7) 0.4255(7) 1.0133(4) 0.051(2) Uani 1 1 d . . . . .
C16 C 0.6347(8) 0.5316(7) 1.0045(4) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.608127 0.566364 1.034666 0.072 Uiso 1 1 calc R U . B 1
C19 C 0.7123(7) 0.4247(7) 0.9155(4) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.737861 0.388542 0.885703 0.066 Uiso 1 1 calc R U . B 1
C64 C 0.1202(7) 0.6555(8) 0.5708(6) 0.077(4) Uani 1 1 d . . . . .
H64 H 0.175257 0.611974 0.560252 0.092 Uiso 1 1 calc R U . C 1
C46 C 0.3082(10) 0.4171(10) 0.8175(5) 0.082(3) Uani 1 1 d . . . . .
H46 H 0.300081 0.413536 0.858456 0.099 Uiso 1 1 calc R U . E 1
O17 O 0.8646(8) 0.3894(9) 0.7498(7) 0.056(3) Uani 0.5 1 d D . P Q 2
H17A H 0.913(9) 0.344(10) 0.759(9) 0.083 Uiso 0.5 1 d D U P R 2
H17B H 0.889(12) 0.439(9) 0.730(9) 0.083 Uiso 0.5 1 d D U P S 2
C02B C 0.6697(8) 0.8614(9) 0.5506(5) 0.072(3) Uani 1 1 d . . . . .
H02D H 0.675207 0.791475 0.563806 0.086 Uiso 1 1 calc R U . . .
C36 C 0.3322(7) 0.1222(7) 0.7912(4) 0.057(2) Uani 1 1 d . . . . .
H36 H 0.341867 0.104651 0.831859 0.069 Uiso 1 1 calc R U . A 1
C4 C 0.4142(6) 0.8796(8) 0.7473(5) 0.067(3) Uani 1 1 d . . . . .
H4 H 0.377255 0.943596 0.741461 0.081 Uiso 1 1 calc R U . L 1
C26 C -0.3233(8) 0.5576(9) 0.6052(6) 0.076(3) Uani 1 1 d . . . . .
H26 H -0.285488 0.542138 0.639184 0.091 Uiso 1 1 calc R U . C 1
C7 C 0.1990(7) 0.7414(9) 0.7505(5) 0.060(3) Uani 1 1 d . . . . .
H7 H 0.230302 0.675704 0.750398 0.072 Uiso 1 1 calc R U . K 1
C38 C 0.3968(9) 0.1775(8) 0.6920(5) 0.067(3) Uani 1 1 d . . . . .
C71 C -0.0558(8) 1.2708(7) 0.6219(5) 0.062(3) Uani 1 1 d . . . . .
H71 H -0.104158 1.308925 0.642188 0.075 Uiso 1 1 calc R U . I 1
C70 C -0.0652(8) 1.1687(7) 0.6232(5) 0.067(3) Uani 1 1 d . . . . .
H70 H -0.119224 1.139317 0.643820 0.081 Uiso 1 1 calc R U . I 1
C37 C 0.4119(8) 0.1512(8) 0.7522(5) 0.064(3) Uani 1 1 d . . . . .
H37 H 0.474980 0.152765 0.766853 0.077 Uiso 1 1 calc R U . . .
C5 C 0.5192(6) 0.8706(7) 0.7508(5) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.550695 0.929625 0.746311 0.075 Uiso 1 1 calc R U . B 1
C02L C 0.6903(7) 0.9223(12) 0.5876(5) 0.074(3) Uani 1 1 d . . . . .
C02M C 0.6493(10) 0.8978(9) 0.8744(6) 0.086(4) Uani 1 1 d D . . . .
H02A H 0.618720 0.835689 0.879569 0.129 Uiso 1 1 calc R U . B 1
H02B H 0.597649 0.954621 0.871049 0.129 Uiso 1 1 calc R U . B 1
H02C H 0.688964 0.897695 0.908124 0.129 Uiso 1 1 calc R U . B 1
C63 C 0.1309(7) 0.7581(7) 0.5660(6) 0.075(4) Uani 1 1 d . . . . .
H63 H 0.192011 0.781536 0.552334 0.090 Uiso 1 1 calc R U . . .
C1 C 0.5303(6) 0.6994(7) 0.7637(4) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.568755 0.636151 0.768802 0.064 Uiso 1 1 calc R U . B 1
C44 C 0.4135(9) 0.4319(9) 0.7287(6) 0.079(3) Uani 1 1 d . . . . .
H44 H 0.476822 0.437180 0.710204 0.095 Uiso 1 1 calc R U . E 1
C02Q C 0.6403(9) 0.8997(9) 0.4931(5) 0.072(3) Uani 1 1 d . . . . .
H02Q H 0.624789 0.856272 0.468322 0.086 Uiso 1 1 calc R U . . .
C39 C 0.3043(9) 0.1765(9) 0.6702(5) 0.076(3) Uani 1 1 d . . . . .
H39 H 0.294441 0.194815 0.629539 0.092 Uiso 1 1 calc R U . A 1
C22 C -0.3310(8) 0.5784(8) 0.4991(6) 0.075(3) Uani 1 1 d . . . . .
H22 H -0.299648 0.576082 0.461856 0.090 Uiso 1 1 calc R U . C 1
C6 C 0.2560(7) 0.8089(11) 0.7507(5) 0.076(3) Uani 1 1 d . . . . .
H6 H 0.224856 0.874984 0.749466 0.091 Uiso 1 1 calc R U . L 1
O16 O 0.8619(9) 0.1855(9) 0.7718(5) 0.049(3) Uani 0.5 1 d D . P T 1
H16A H 0.816(8) 0.149(10) 0.769(9) 0.074 Uiso 0.5 1 d D U P U 1
H16B H 0.914(7) 0.144(9) 0.779(9) 0.074 Uiso 0.5 1 d D U P V 1
C25 C -0.4249(9) 0.5866(10) 0.6108(8) 0.094(4) Uani 1 1 d . . . . .
H25 H -0.456321 0.589345 0.647948 0.113 Uiso 1 1 calc R U . . .
C23 C -0.4345(11) 0.6095(10) 0.5045(8) 0.104(5) Uani 1 1 d . . . . .
H23 H -0.472994 0.628768 0.470905 0.125 Uiso 1 1 calc R U . . .
C02X C 0.6347(10) 1.0007(11) 0.4737(5) 0.080(3) Uani 1 1 d . . . . .
C02Y C 0.6574(10) 1.0641(10) 0.5085(9) 0.098(5) Uani 1 1 d . . . . .
H02Y H 0.656539 1.133241 0.493728 0.118 Uiso 1 1 calc R U . . .
C24 C -0.4782(9) 0.6111(9) 0.5605(10) 0.102(5) Uani 1 1 d . . . . .
C031 C 0.6827(10) 1.0254(16) 0.5674(9) 0.112(6) Uani 1 1 d . . . . .
H031 H 0.694264 1.069372 0.592869 0.134 Uiso 1 1 calc R U . . .
O0AA O 0.7211(7) 0.8146(8) 0.6657(4) 0.105(3) Uani 1 1 d . U . . .
O1AA O 0.7391(12) 0.9793(12) 0.6745(7) 0.076(4) Uani 0.5 1 d . U P B .
C1AA C 0.7196(11) 0.8929(12) 0.6831(7) 0.100(4) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 O2 1.942(5) . ?
Cu2 O3 1.986(5) . ?
Cu2 N3 2.031(6) . ?
Cu2 N4 2.033(6) 1_545 ?
Cu2 O1 2.262(5) 2_557 ?
Cu3 O10 1.973(6) . ?
Cu3 N6 1.995(6) 1_655 ?
Cu3 N5 2.018(6) . ?
Cu3 C1AA 2.156(15) . ?
Cu3 O0AA 2.158(10) . ?
Cu3 O18 2.394(7) . ?
Cu1 O7 1.951(6) . ?
Cu1 O5 1.977(6) . ?
Cu1 N1 2.025(6) . ?
Cu1 N2 2.031(7) 1_545 ?
Cu1 O8 2.311(7) 2_566 ?
Cl2 C31 1.768(8) . ?
Cl4 C17 1.747(9) . ?
Cl3 C45 1.755(10) . ?
Cl1 C38 1.732(10) . ?
Cl5 C02X 1.729(12) . ?
Cl6 C24 1.751(12) . ?
O2 C27 1.257(9) . ?
O3 C34 1.273(10) . ?
O1 C27 1.235(9) . ?
O7 C20 1.260(10) . ?
O10 C13 1.278(10) . ?
O5 C41 1.265(11) . ?
N4 C57 1.321(9) . ?
N4 C58 1.333(9) . ?
N3 C52 1.316(10) . ?
N3 C48 1.340(10) . ?
N2 C69 1.321(11) . ?
N2 C71 1.327(11) . ?
O9 C13 1.233(10) . ?
O8 C20 1.235(11) . ?
O18 C02M 1.413(12) . ?
O18 H18 0.859(10) . ?
N6 C11 1.321(11) . ?
N6 C10 1.335(11) . ?
N1 C64 1.329(12) . ?
N1 C60 1.343(10) . ?
N5 C1 1.306(11) . ?
N5 C5 1.328(11) . ?
O6 C41 1.213(11) . ?
C57 C56 1.403(10) . ?
C57 H57 0.9300 . ?
O4 C34 1.241(11) . ?
C28 C29 1.384(11) . ?
C28 C33 1.392(11) . ?
C28 C27 1.506(10) . ?
C60 C61 1.364(11) . ?
C60 H60 0.9300 . ?
C56 C55 1.373(11) . ?
C56 H56 0.9300 . ?
C49 C50 1.393(11) . ?
C49 C48 1.394(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.365(11) . ?
C50 C53 1.469(10) . ?
C48 H48 0.9300 . ?
C55 C59 1.387(11) . ?
C55 C54 1.463(10) . ?
C58 C59 1.403(11) . ?
C58 H58 0.9300 . ?
C14 C15 1.396(12) . ?
C14 C19 1.406(12) . ?
C14 C13 1.507(12) . ?
C20 C21 1.503(12) . ?
C33 C32 1.374(12) . ?
C33 H33 0.9300 . ?
C29 C30 1.398(12) . ?
C29 H29 0.9300 . ?
C21 C26 1.377(14) . ?
C21 C22 1.398(14) . ?
C67 C68 1.369(12) . ?
C67 C70 1.371(13) . ?
C67 C66 1.482(11) . ?
C69 C68 1.375(12) . ?
C69 H69 0.9300 . ?
C61 C62 1.380(12) . ?
C61 H61 0.9300 . ?
C54 C53 1.324(11) . ?
C54 H54 0.9300 . ?
C51 C52 1.399(11) . ?
C51 H51 0.9300 . ?
C35 C36 1.370(13) . ?
C35 C40 1.386(13) . ?
C35 C34 1.512(12) . ?
C53 H53 0.9300 . ?
C52 H52 0.9300 . ?
C68 H68 0.9300 . ?
C12 C8 1.340(15) . ?
C12 C11 1.401(12) . ?
C12 H12 0.9300 . ?
C32 C31 1.368(14) . ?
C32 H32 0.9300 . ?
C3 C4 1.351(14) . ?
C3 C2 1.363(13) . ?
C3 C6 1.469(12) . ?
C8 C9 1.384(15) . ?
C8 C7 1.487(12) . ?
C66 C65 1.316(12) . ?
C66 H66 0.9300 . ?
C59 H59 0.9300 . ?
C45 C46 1.361(16) . ?
C45 C44 1.387(16) . ?
C30 C31 1.366(13) . ?
C30 H30 0.9300 . ?
C65 C62 1.476(12) . ?
C65 H65 0.9300 . ?
C11 H11 0.9300 . ?
C15 C16 1.381(13) . ?
C15 H15 0.9300 . ?
C42 C43 1.358(13) . ?
C42 C47 1.380(14) . ?
C42 C41 1.533(12) . ?
C10 C9 1.437(12) . ?
C10 H10 0.9300 . ?
C40 C39 1.373(14) . ?
C40 H40 0.9300 . ?
C18 C17 1.354(13) . ?
C18 C19 1.365(13) . ?
C18 H18A 0.9300 . ?
O15 H15A 0.84(2) . ?
O15 H15B 0.84(2) . ?
C2 C1 1.399(12) . ?
C2 H2 0.9300 . ?
C47 C46 1.345(15) . ?
C47 H47 0.9300 . ?
C62 C63 1.392(12) . ?
C9 H9 0.9300 . ?
C43 C44 1.372(15) . ?
C43 H43 0.9300 . ?
C17 C16 1.395(13) . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?
C64 C63 1.388(13) . ?
C64 H64 0.9300 . ?
C46 H46 0.9300 . ?
O17 H17A 0.84(2) . ?
O17 H17B 0.84(2) . ?
C02B C02L 1.337(17) . ?
C02B C02Q 1.383(15) . ?
C02B H02D 0.9300 . ?
C36 C37 1.395(13) . ?
C36 H36 0.9300 . ?
C4 C5 1.401(12) . ?
C4 H4 0.9300 . ?
C26 C25 1.372(16) . ?
C26 H26 0.9300 . ?
C7 C6 1.256(15) . ?
C7 H7 0.9300 . ?
C38 C39 1.363(16) . ?
C38 C37 1.379(15) . ?
C71 C70 1.388(13) . ?
C71 H71 0.9300 . ?
C70 H70 0.9300 . ?
C37 H37 0.9300 . ?
C5 H5 0.9300 . ?
C02L C031 1.37(2) . ?
C02M H02A 0.9600 . ?
C02M H02B 0.9600 . ?
C02M H02C 0.9600 . ?
C63 H63 0.9300 . ?
C1 H1 0.9300 . ?
C44 H44 0.9300 . ?
C02Q C02X 1.347(16) . ?
C02Q H02Q 0.9300 . ?
C39 H39 0.9300 . ?
C22 C23 1.402(18) . ?
C22 H22 0.9300 . ?
C6 H6 0.9300 . ?
O16 H16A 0.85(2) . ?
O16 H16B 0.84(2) . ?
C25 C24 1.36(2) . ?
C25 H25 0.9300 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9300 . ?
C02X C02Y 1.333(19) . ?
C02Y C031 1.40(2) . ?
C02Y H02Y 0.9300 . ?
C031 H031 0.9300 . ?
O0AA C1AA 1.187(16) . ?
O1AA C1AA 1.201(19) . ?

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 Cu2 O3 155.1(2) . . ?
O2 Cu2 N3 86.8(2) . . ?
O3 Cu2 N3 88.4(2) . . ?
O2 Cu2 N4 92.5(2) . 1_545 ?
O3 Cu2 N4 92.7(2) . 1_545 ?
N3 Cu2 N4 178.7(3) . 1_545 ?
O2 Cu2 O1 117.6(2) . 2_557 ?
O3 Cu2 O1 86.7(2) . 2_557 ?
N3 Cu2 O1 88.8(2) . 2_557 ?
N4 Cu2 O1 90.6(2) 1_545 2_557 ?
O10 Cu3 N6 93.5(2) . 1_655 ?
O10 Cu3 N5 89.5(2) . . ?
N6 Cu3 N5 175.3(3) 1_655 . ?
O10 Cu3 C1AA 171.9(5) . . ?
N6 Cu3 C1AA 89.2(5) 1_655 . ?
N5 Cu3 C1AA 88.3(5) . . ?
O10 Cu3 O0AA 155.4(3) . . ?
N6 Cu3 O0AA 90.3(3) 1_655 . ?
N5 Cu3 O0AA 85.5(3) . . ?
C1AA Cu3 O0AA 31.9(4) . . ?
O10 Cu3 O18 82.8(2) . . ?
N6 Cu3 O18 92.7(3) 1_655 . ?
N5 Cu3 O18 91.3(3) . . ?
C1AA Cu3 O18 89.5(5) . . ?
O0AA Cu3 O18 121.3(3) . . ?
O7 Cu1 O5 153.9(3) . . ?
O7 Cu1 N1 89.5(3) . . ?
O5 Cu1 N1 89.8(3) . . ?
O7 Cu1 N2 90.3(3) . 1_545 ?
O5 Cu1 N2 91.6(3) . 1_545 ?
N1 Cu1 N2 177.3(3) . 1_545 ?
O7 Cu1 O8 120.7(3) . 2_566 ?
O5 Cu1 O8 85.3(3) . 2_566 ?
N1 Cu1 O8 87.5(3) . 2_566 ?
N2 Cu1 O8 90.3(3) 1_545 2_566 ?
C27 O2 Cu2 125.7(5) . . ?
C34 O3 Cu2 106.9(5) . . ?
C27 O1 Cu2 153.2(5) . 2_557 ?
C20 O7 Cu1 120.9(6) . . ?
C13 O10 Cu3 122.1(6) . . ?
C41 O5 Cu1 108.4(6) . . ?
C57 N4 C58 118.3(6) . . ?
C57 N4 Cu2 122.4(5) . 1_565 ?
C58 N4 Cu2 119.1(5) . 1_565 ?
C52 N3 C48 117.5(6) . . ?
C52 N3 Cu2 121.4(5) . . ?
C48 N3 Cu2 121.1(5) . . ?
C69 N2 C71 117.6(8) . . ?
C69 N2 Cu1 122.5(6) . 1_565 ?
C71 N2 Cu1 119.9(6) . 1_565 ?
C20 O8 Cu1 172.7(7) . 2_566 ?
C02M O18 Cu3 120.5(6) . . ?
C02M O18 H18 107(2) . . ?
Cu3 O18 H18 127(2) . . ?
C11 N6 C10 118.0(7) . . ?
C11 N6 Cu3 121.5(6) . 1_455 ?
C10 N6 Cu3 120.5(6) . 1_455 ?
C64 N1 C60 116.5(7) . . ?
C64 N1 Cu1 119.7(6) . . ?
C60 N1 Cu1 123.9(5) . . ?
C1 N5 C5 117.8(7) . . ?
C1 N5 Cu3 122.5(6) . . ?
C5 N5 Cu3 119.5(6) . . ?
N4 C57 C56 122.7(7) . . ?
N4 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C29 C28 C33 119.7(7) . . ?
C29 C28 C27 119.8(7) . . ?
C33 C28 C27 120.5(7) . . ?
N1 C60 C61 123.2(7) . . ?
N1 C60 H60 118.4 . . ?
C61 C60 H60 118.4 . . ?
O1 C27 O2 126.0(7) . . ?
O1 C27 C28 118.4(7) . . ?
O2 C27 C28 115.5(6) . . ?
C55 C56 C57 119.1(7) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C50 C49 C48 119.8(7) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C51 C50 C49 116.3(7) . . ?
C51 C50 C53 123.2(7) . . ?
C49 C50 C53 120.3(7) . . ?
N3 C48 C49 122.7(7) . . ?
N3 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C56 C55 C59 118.6(7) . . ?
C56 C55 C54 118.7(7) . . ?
C59 C55 C54 122.7(7) . . ?
N4 C58 C59 122.8(7) . . ?
N4 C58 H58 118.6 . . ?
C59 C58 H58 118.6 . . ?
C15 C14 C19 118.3(8) . . ?
C15 C14 C13 120.8(7) . . ?
C19 C14 C13 120.9(8) . . ?
O8 C20 O7 124.1(8) . . ?
O8 C20 C21 120.1(8) . . ?
O7 C20 C21 115.8(8) . . ?
C32 C33 C28 119.9(8) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C28 C29 C30 120.4(8) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C26 C21 C22 119.4(10) . . ?
C26 C21 C20 121.7(9) . . ?
C22 C21 C20 118.8(9) . . ?
C68 C67 C70 118.1(8) . . ?
C68 C67 C66 123.7(8) . . ?
C70 C67 C66 118.2(8) . . ?
N2 C69 C68 123.4(9) . . ?
N2 C69 H69 118.3 . . ?
C68 C69 H69 118.3 . . ?
C60 C61 C62 121.6(7) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
O9 C13 O10 124.1(9) . . ?
O9 C13 C14 120.1(8) . . ?
O10 C13 C14 115.8(8) . . ?
C53 C54 C55 127.5(8) . . ?
C53 C54 H54 116.3 . . ?
C55 C54 H54 116.3 . . ?
C50 C51 C52 120.7(7) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C36 C35 C40 119.8(9) . . ?
C36 C35 C34 121.0(8) . . ?
C40 C35 C34 119.2(9) . . ?
C54 C53 C50 126.2(8) . . ?
C54 C53 H53 116.9 . . ?
C50 C53 H53 116.9 . . ?
N3 C52 C51 122.8(8) . . ?
N3 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C67 C68 C69 119.2(8) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C8 C12 C11 119.0(10) . . ?
C8 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C31 C32 C33 119.2(9) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C4 C3 C2 116.6(7) . . ?
C4 C3 C6 117.8(9) . . ?
C2 C3 C6 125.6(9) . . ?
C12 C8 C9 119.1(8) . . ?
C12 C8 C7 118.1(9) . . ?
C9 C8 C7 122.8(10) . . ?
C65 C66 C67 125.6(8) . . ?
C65 C66 H66 117.2 . . ?
C67 C66 H66 117.2 . . ?
C55 C59 C58 118.4(7) . . ?
C55 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
O4 C34 O3 124.0(8) . . ?
O4 C34 C35 119.6(9) . . ?
O3 C34 C35 116.4(8) . . ?
C46 C45 C44 121.1(10) . . ?
C46 C45 Cl3 121.0(9) . . ?
C44 C45 Cl3 117.7(9) . . ?
C31 C30 C29 117.8(8) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
C66 C65 C62 124.4(8) . . ?
C66 C65 H65 117.8 . . ?
C62 C65 H65 117.8 . . ?
N6 C11 C12 124.1(9) . . ?
N6 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C16 C15 C14 120.9(8) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C30 C31 C32 123.0(8) . . ?
C30 C31 Cl2 117.6(7) . . ?
C32 C31 Cl2 119.4(8) . . ?
C43 C42 C47 119.2(9) . . ?
C43 C42 C41 121.8(9) . . ?
C47 C42 C41 119.0(9) . . ?
N6 C10 C9 120.9(9) . . ?
N6 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C39 C40 C35 120.6(10) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
O6 C41 O5 125.5(9) . . ?
O6 C41 C42 119.4(9) . . ?
O5 C41 C42 115.2(8) . . ?
C17 C18 C19 119.9(9) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
H15A O15 H15B 104(5) . . ?
C3 C2 C1 121.1(8) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C46 C47 C42 121.6(11) . . ?
C46 C47 H47 119.2 . . ?
C42 C47 H47 119.2 . . ?
C61 C62 C63 115.0(8) . . ?
C61 C62 C65 124.6(8) . . ?
C63 C62 C65 120.4(8) . . ?
C8 C9 C10 118.9(9) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C42 C43 C44 120.5(10) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C18 C17 C16 121.9(9) . . ?
C18 C17 Cl4 118.8(7) . . ?
C16 C17 Cl4 119.2(8) . . ?
C15 C16 C17 118.2(9) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C19 C14 120.7(9) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
N1 C64 C63 123.1(8) . . ?
N1 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?
C47 C46 C45 118.9(11) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
H17A O17 H17B 107(5) . . ?
C02L C02B C02Q 121.7(12) . . ?
C02L C02B H02D 119.1 . . ?
C02Q C02B H02D 119.1 . . ?
C35 C36 C37 119.4(9) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C3 C4 C5 120.0(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C25 C26 C21 121.9(13) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C6 C7 C8 127.4(11) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C39 C38 C37 120.6(9) . . ?
C39 C38 Cl1 120.3(9) . . ?
C37 C38 Cl1 119.1(9) . . ?
N2 C71 C70 122.6(9) . . ?
N2 C71 H71 118.7 . . ?
C70 C71 H71 118.7 . . ?
C67 C70 C71 119.1(9) . . ?
C67 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C38 C37 C36 119.9(10) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
N5 C5 C4 122.6(9) . . ?
N5 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C02B C02L C031 118.6(12) . . ?
O18 C02M H02A 109.5 . . ?
O18 C02M H02B 109.5 . . ?
H02A C02M H02B 109.5 . . ?
O18 C02M H02C 109.5 . . ?
H02A C02M H02C 109.5 . . ?
H02B C02M H02C 109.5 . . ?
C64 C63 C62 120.6(9) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
N5 C1 C2 121.9(8) . . ?
N5 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C43 C44 C45 118.6(11) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C02X C02Q C02B 119.0(11) . . ?
C02X C02Q H02Q 120.5 . . ?
C02B C02Q H02Q 120.5 . . ?
C38 C39 C40 119.7(10) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C21 C22 C23 118.8(13) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C7 C6 C3 127.3(12) . . ?
C7 C6 H6 116.3 . . ?
C3 C6 H6 116.3 . . ?
H16A O16 H16B 104(5) . . ?
C24 C25 C26 118.1(14) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C24 C23 C22 118.8(12) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C02Y C02X C02Q 121.4(12) . . ?
C02Y C02X Cl5 117.8(12) . . ?
C02Q C02X Cl5 120.8(11) . . ?
C02X C02Y C031 119.3(13) . . ?
C02X C02Y H02Y 120.3 . . ?
C031 C02Y H02Y 120.3 . . ?
C25 C24 C23 122.9(11) . . ?
C25 C24 Cl6 119.1(14) . . ?
C23 C24 Cl6 118.0(14) . . ?
C02L C031 C02Y 119.9(13) . . ?
C02L C031 H031 120.1 . . ?
C02Y C031 H031 120.1 . . ?
C1AA O0AA Cu3 73.9(9) . . ?
O0AA C1AA O1AA 148.9(17) . . ?
O0AA C1AA Cu3 74.1(9) . . ?
O1AA C1AA Cu3 132.0(13) . . ?

_refine_diff_density_max         2.566
_refine_diff_density_min         -0.976
_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_1134Ex_0m_a_pl
_database_code_depnum_ccdc_archive 'CCDC 1881174'
loop_
_audit_author_name
_audit_author_address
'Mohammad Hedayetullah Mir'
;Aliah University
India
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_1134Ex_0m_a_pl      
;
PROBLEM: D-H Without Acceptor       O0AA     --H0AB     .     Please Check
D-H Without Acceptor       O15      --H15B     .     Please Check  
RESPONSE: There  are no suitable acceptors around this H atom.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C79 H60 Br6 Cu3 N6 O14'
_chemical_formula_sum            'C79 H60 Br6 Cu3 N6 O14'
_chemical_formula_weight         1988.41

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'
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'
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                   13.3854(7)
_cell_length_b                   13.4317(7)
_cell_length_c                   23.0860(12)
_cell_angle_alpha                79.506(3)
_cell_angle_beta                 86.899(3)
_cell_angle_gamma                84.385(2)
_cell_volume                     4058.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      25.49

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             1970
_exptl_transmission_factor_min   0.474
_exptl_transmission_factor_max   0.821
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    3.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64443
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.694
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19973
_reflns_number_gt                9527
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1166P)²+2.8352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19973
_refine_ls_number_parameters     1010
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2426
_refine_ls_wR_factor_gt          0.1959
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Br1 Br -0.10868(6) 0.19768(7) 0.95371(5) 0.0882(3) Uani 1 1 d . . . . .
Br3 Br 1.00750(9) 0.20734(11) 0.64293(5) 0.1228(5) Uani 1 1 d . . . . .
Cu1 Cu 0.53747(5) 0.05433(5) 0.90927(3) 0.0377(2) Uani 1 1 d . . . . .
O7 O 0.3929(3) 0.0815(3) 0.9184(2) 0.0486(11) Uani 1 1 d . . . . .
O8 O 0.3732(3) -0.0068(3) 1.00809(19) 0.0505(11) Uani 1 1 d . . . . .
O9 O 0.5654(4) 0.0957(5) 0.7920(2) 0.0794(16) Uani 1 1 d . . . . .
O10 O 0.6679(3) 0.0568(3) 0.8652(2) 0.0477(10) Uani 1 1 d . . . . .
N1 N 0.5463(4) 0.2022(3) 0.9152(2) 0.0406(12) Uani 1 1 d . . . . .
N2 N 0.5264(3) 0.9068(3) 0.9051(2) 0.0363(11) Uani 1 1 d . . . . .
C1 C 0.4804(5) 0.2765(5) 0.8897(3) 0.0535(17) Uani 1 1 d . . . . .
H1 H 0.428169 0.258767 0.869701 0.064 Uiso 1 1 calc R U . . .
C2 C 0.4857(5) 0.3766(4) 0.8913(3) 0.0532(18) Uani 1 1 d . . . . .
H2 H 0.438811 0.425149 0.871840 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5604(4) 0.4069(4) 0.9218(3) 0.0402(14) Uani 1 1 d . . . . .
C4 C 0.6277(5) 0.3310(5) 0.9479(3) 0.0519(17) Uani 1 1 d . . . . .
H4 H 0.679792 0.347377 0.968497 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6199(5) 0.2311(5) 0.9444(3) 0.0478(16) Uani 1 1 d . . . . .
H5 H 0.667033 0.181603 0.962838 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5696(5) 0.5135(4) 0.9251(3) 0.0482(16) Uani 1 1 d . . . . .
H6 H 0.628354 0.528257 0.940179 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5019(5) 0.5908(4) 0.9085(3) 0.0474(16) Uani 1 1 d . . . . .
H7 H 0.441846 0.575295 0.895343 0.057 Uiso 1 1 calc R U . . .
C8 C 0.5122(5) 0.6992(4) 0.9087(3) 0.0412(14) Uani 1 1 d . . . . .
C9 C 0.4300(4) 0.7705(4) 0.8961(3) 0.0396(14) Uani 1 1 d . . . . .
H9 H 0.368376 0.749776 0.888595 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4406(5) 0.8712(4) 0.8948(3) 0.0421(14) Uani 1 1 d . . . . .
H10 H 0.384800 0.917577 0.886225 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6069(5) 0.8381(5) 0.9162(3) 0.0511(17) Uani 1 1 d . . . . .
H11 H 0.668056 0.860774 0.922741 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6015(5) 0.7359(5) 0.9182(3) 0.0521(17) Uani 1 1 d . . . . .
H12 H 0.658619 0.691035 0.925984 0.063 Uiso 1 1 calc R U . . .
C57 C 0.6504(5) 0.0876(5) 0.8115(3) 0.0512(17) Uani 1 1 d . . . . .
C58 C 0.7400(5) 0.1158(5) 0.7706(3) 0.0524(17) Uani 1 1 d . . . . .
C59 C 0.8324(6) 0.1168(6) 0.7921(3) 0.0617(19) Uani 1 1 d . . . . .
H59 H 0.841312 0.098948 0.832498 0.074 Uiso 1 1 calc R U . . .
C60 C 0.9132(6) 0.1441(6) 0.7548(4) 0.070(2) Uani 1 1 d . . . . .
H60 H 0.976494 0.144641 0.769438 0.084 Uiso 1 1 calc R U . . .
C61 C 0.8977(7) 0.1706(6) 0.6953(4) 0.074(2) Uani 1 1 d . . . . .
C62 C 0.8054(7) 0.1712(7) 0.6729(4) 0.080(2) Uani 1 1 d . . . . .
H62 H 0.796364 0.190260 0.632637 0.096 Uiso 1 1 calc R U . . .
C63 C 0.7256(7) 0.1433(6) 0.7107(4) 0.073(2) Uani 1 1 d . . . . .
H63 H 0.662348 0.142954 0.695971 0.087 Uiso 1 1 calc R U . . .
C64 C 0.3414(4) 0.0503(4) 0.9642(3) 0.0373(13) Uani 1 1 d . . . . .
C65 C 0.2310(4) 0.0854(4) 0.9617(3) 0.0360(13) Uani 1 1 d . . . . .
C66 C 0.1700(5) 0.0699(5) 1.0123(3) 0.0468(15) Uani 1 1 d . . . . .
H66 H 0.196908 0.037098 1.047762 0.056 Uiso 1 1 calc R U . . .
C67 C 0.0694(5) 0.1029(5) 1.0100(3) 0.0562(18) Uani 1 1 d . . . . .
H67 H 0.028081 0.093084 1.043919 0.067 Uiso 1 1 calc R U . . .
C68 C 0.0306(5) 0.1510(5) 0.9568(4) 0.059(2) Uani 1 1 d . . . . .
C69 C 0.0894(5) 0.1657(5) 0.9058(3) 0.0587(18) Uani 1 1 d . . . . .
H69 H 0.061930 0.196464 0.870094 0.070 Uiso 1 1 calc R U . . .
C70 C 0.1892(5) 0.1339(5) 0.9090(3) 0.0485(16) Uani 1 1 d . . . . .
H70 H 0.230341 0.145005 0.875131 0.058 Uiso 1 1 calc R U . . .
Br2 Br -0.11384(8) 0.64595(11) 0.56948(11) 0.2009(10) Uani 1 1 d . . . . .
Br4 Br 1.00935(8) 0.42316(7) 0.83428(5) 0.0992(4) Uani 1 1 d . . . . .
Cu2 Cu 0.52514(6) 0.45641(5) 0.59243(4) 0.0462(2) Uani 1 1 d . . . . .
O1 O 0.6537(3) 0.4281(3) 0.6325(2) 0.0564(12) Uani 1 1 d . . . . .
O2 O 0.5545(4) 0.4407(5) 0.7102(3) 0.0833(17) Uani 1 1 d . . . . .
O3 O 0.3796(3) 0.4775(3) 0.5897(2) 0.0566(12) Uani 1 1 d . . . . .
O4 O 0.3800(4) 0.5341(4) 0.4945(3) 0.0728(15) Uani 1 1 d . . . . .
N4 N 0.5332(4) 0.6075(4) 0.5882(2) 0.0488(13) Uani 1 1 d . . . . .
N5 N 0.5168(4) 1.3066(4) 0.5920(3) 0.0513(14) Uani 1 1 d . . . . .
C19 C 0.3371(5) 0.5180(5) 0.5424(4) 0.0494(17) Uani 1 1 d . . . . .
C20 C 0.2267(5) 0.5478(5) 0.5493(3) 0.0526(17) Uani 1 1 d . . . . .
C21 C 0.1718(6) 0.5821(6) 0.4991(4) 0.081(3) Uani 1 1 d . . . . .
H21 H 0.202015 0.586969 0.461589 0.097 Uiso 1 1 calc R U . . .
C22 C 0.0641(8) 0.6102(7) 0.5078(7) 0.111(4) Uani 1 1 d . . . . .
H22 H 0.022704 0.630405 0.475857 0.133 Uiso 1 1 calc R U . . .
C23 C 0.0259(7) 0.6056(8) 0.5656(7) 0.103(4) Uani 1 1 d . . . . .
C24 C 0.0779(7) 0.5745(8) 0.6118(6) 0.106(4) Uani 1 1 d . . . . .
H24 H 0.048217 0.571269 0.649360 0.128 Uiso 1 1 calc R U . . .
C25 C 0.1797(6) 0.5457(7) 0.6039(4) 0.085(3) Uani 1 1 d . . . . .
H25 H 0.217782 0.524108 0.637186 0.102 Uiso 1 1 calc R U . . .
C26 C 0.6388(5) 0.4300(5) 0.6865(4) 0.0537(17) Uani 1 1 d . . . . .
C27 C 0.7306(5) 0.4254(5) 0.7221(3) 0.0560(18) Uani 1 1 d . . . . .
C28 C 0.8234(5) 0.4244(6) 0.6959(3) 0.064(2) Uani 1 1 d . . . . .
H28 H 0.831665 0.424807 0.655602 0.076 Uiso 1 1 calc R U . . .
C29 C 0.9069(6) 0.4230(6) 0.7300(4) 0.078(2) Uani 1 1 d . . . . .
H29 H 0.971094 0.423582 0.712500 0.093 Uiso 1 1 calc R U . . .
C30 C 0.8930(6) 0.4205(6) 0.7904(4) 0.065(2) Uani 1 1 d . . . . .
C31 C 0.8025(7) 0.4194(7) 0.8167(4) 0.082(3) Uani 1 1 d . . . . .
H31 H 0.794358 0.417312 0.857161 0.098 Uiso 1 1 calc R U . . .
C32 C 0.7215(6) 0.4215(7) 0.7828(4) 0.077(2) Uani 1 1 d . . . . .
H32 H 0.657790 0.420377 0.800948 0.092 Uiso 1 1 calc R U . . .
C45 C 0.6162(5) 0.6507(5) 0.5666(4) 0.076(3) Uani 1 1 d . . . . .
H45 H 0.670154 0.609324 0.554472 0.091 Uiso 1 1 calc R U . . .
C46 C 0.6263(5) 0.7519(5) 0.5612(4) 0.079(3) Uani 1 1 d . . . . .
H46 H 0.685202 0.778141 0.544733 0.094 Uiso 1 1 calc R U . . .
C47 C 0.5480(5) 0.8166(4) 0.5806(3) 0.0477(16) Uani 1 1 d . . . . .
C48 C 0.4626(5) 0.7718(5) 0.6031(3) 0.0514(17) Uani 1 1 d . . . . .
H48 H 0.408096 0.811106 0.616461 0.062 Uiso 1 1 calc R U . . .
C49 C 0.4574(5) 0.6695(5) 0.6059(3) 0.0496(16) Uani 1 1 d . . . . .
H49 H 0.398264 0.641718 0.620732 0.060 Uiso 1 1 calc R U . . .
C50 C 0.5595(5) 0.9247(5) 0.5767(3) 0.0561(18) Uani 1 1 d . . . . .
H50 H 0.618963 0.947872 0.558852 0.067 Uiso 1 1 calc R U . . .
C51 C 0.4945(5) 0.9929(5) 0.5958(3) 0.0577(18) Uani 1 1 d . . . . .
H51 H 0.434914 0.968978 0.612911 0.069 Uiso 1 1 calc R U . . .
C52 C 0.5036(5) 1.0994(5) 0.5935(3) 0.0500(16) Uani 1 1 d . . . . .
C53 C 0.4315(6) 1.1568(5) 0.6220(4) 0.071(2) Uani 1 1 d . . . . .
H53 H 0.377069 1.126497 0.642200 0.085 Uiso 1 1 calc R U . . .
C54 C 0.4405(6) 1.2585(6) 0.6204(4) 0.070(2) Uani 1 1 d . . . . .
H54 H 0.391482 1.295377 0.639836 0.084 Uiso 1 1 calc R U . . .
C55 C 0.5830(5) 1.1498(5) 0.5657(3) 0.0596(19) Uani 1 1 d . . . . .
H55 H 0.634012 1.114455 0.546587 0.072 Uiso 1 1 calc R U . . .
C56 C 0.5875(5) 1.2511(5) 0.5659(3) 0.0571(18) Uani 1 1 d . . . . .
H56 H 0.642326 1.282537 0.547123 0.069 Uiso 1 1 calc R U . . .
Br5 Br 0.11182(7) 0.34510(7) 1.08697(4) 0.0821(3) Uani 1 1 d . . . . .
Cu3 Cu 0.22802(5) 0.77411(6) 0.76175(3) 0.0429(2) Uani 1 1 d . . . . .
O1AA O 0.2222(4) 0.8942(9) 0.6884(3) 0.116(4) Uani 0.8 1 d . . P . .
O2AA O 0.2246(5) 0.7514(9) 0.6608(4) 0.119(4) Uani 0.8 1 d . . P . .
O5 O 0.2252(3) 0.6811(3) 0.83781(18) 0.0460(10) Uani 1 1 d . . . . .
O6 O 0.2554(4) 0.5374(4) 0.8031(2) 0.0745(15) Uani 1 1 d . . . . .
O16 O 0.2144(4) 0.9030(4) 0.8225(2) 0.0682(14) Uani 1 1 d . . . . .
N00L N 0.3784(4) 0.7689(4) 0.7561(2) 0.0494(14) Uani 1 1 d . . . . .
N3 N 1.0777(3) 0.7774(4) 0.7593(2) 0.0440(12) Uani 1 1 d . . . . .
C0AA C 0.2176(7) 0.8374(8) 0.6561(5) 0.079(3) Uani 1 1 d . U . . .
C33 C 0.4246(5) 0.8526(7) 0.7522(3) 0.062(2) Uani 1 1 d . . . . .
H33 H 0.386191 0.914441 0.750948 0.074 Uiso 1 1 calc R U . . .
C34 C 0.5292(6) 0.8513(8) 0.7498(3) 0.074(3) Uani 1 1 d . . . . .
H34 H 0.559591 0.911230 0.748075 0.089 Uiso 1 1 calc R U . . .
C35 C 0.5873(5) 0.7599(10) 0.7500(3) 0.087(3) Uani 1 1 d . . . . .
C36 C 0.5380(5) 0.6748(8) 0.7532(3) 0.077(3) Uani 1 1 d . . . . .
H36 H 0.573944 0.611742 0.754153 0.092 Uiso 1 1 calc R U . . .
C37 C 0.4363(5) 0.6828(6) 0.7549(3) 0.0599(19) Uani 1 1 d . . . . .
H37 H 0.404701 0.623992 0.755323 0.072 Uiso 1 1 calc R U . . .
C38 C 0.6990(8) 0.7367(10) 0.7500(5) 0.058(3) Uani 0.72 1 d . . P A 1
H38 H 0.726321 0.670259 0.750151 0.070 Uiso 0.72 1 calc R U P A 1
C39 C 0.7576(9) 0.8065(11) 0.7497(5) 0.055(3) Uani 0.72 1 d . . P A 1
H39 H 0.729699 0.873010 0.748372 0.067 Uiso 0.72 1 calc R U P A 1
C40 C 0.8690(5) 0.7852(7) 0.7513(3) 0.063(2) Uani 1 1 d . . . . .
C41 C 0.9303(5) 0.6972(6) 0.7545(4) 0.071(2) Uani 1 1 d . . . . .
H41 H 0.902332 0.637047 0.753085 0.085 Uiso 1 1 calc R U . . .
C42 C 1.0320(5) 0.6951(5) 0.7597(3) 0.0587(19) Uani 1 1 d . . . . .
H42 H 1.070247 0.632770 0.763605 0.070 Uiso 1 1 calc R U . . .
C43 C 1.0192(5) 0.8647(6) 0.7537(4) 0.067(2) Uani 1 1 d . . . . .
H43 H 1.049298 0.924837 0.751792 0.081 Uiso 1 1 calc R U . . .
C44 C 0.9169(5) 0.8700(7) 0.7506(4) 0.076(2) Uani 1 1 d . . . . .
H44 H 0.879632 0.932700 0.747993 0.091 Uiso 1 1 calc R U . . .
C71 C 0.2316(4) 0.5835(5) 0.8429(3) 0.0454(15) Uani 1 1 d . . . . .
C72 C 0.2047(4) 0.5268(5) 0.9034(3) 0.0408(14) Uani 1 1 d . . . . .
C73 C 0.1658(5) 0.5775(5) 0.9484(3) 0.0515(16) Uani 1 1 d . . . . .
H73 H 0.158617 0.648151 0.942153 0.062 Uiso 1 1 calc R U . . .
C74 C 0.1384(6) 0.5231(5) 1.0015(3) 0.0606(19) Uani 1 1 d . . . . .
H74 H 0.111147 0.556969 1.031152 0.073 Uiso 1 1 calc R U . . .
C75 C 0.1503(5) 0.4204(5) 1.0117(3) 0.0528(17) Uani 1 1 d . . . . .
C76 C 0.1889(5) 0.3667(5) 0.9696(3) 0.0558(18) Uani 1 1 d . . . . .
H76 H 0.196628 0.296005 0.977324 0.067 Uiso 1 1 calc R U . . .
C77 C 0.2165(5) 0.4217(5) 0.9142(3) 0.0504(16) Uani 1 1 d . . . . .
H77 H 0.243066 0.387171 0.884673 0.060 Uiso 1 1 calc R U . . .
C78 C 0.1528(8) 0.8920(7) 0.8729(4) 0.095(3) Uani 1 1 d . . . . .
H78A H 0.108708 0.952908 0.872856 0.142 Uiso 1 1 calc R U . . .
H78B H 0.193229 0.880131 0.907044 0.142 Uiso 1 1 calc R U . . .
H78C H 0.113668 0.835492 0.873940 0.142 Uiso 1 1 calc R U . . .
C38A C 0.6885(18) 0.820(2) 0.7467(10) 0.036(5) Uani 0.28 1 d . . P A 2
H38A H 0.693120 0.888584 0.745455 0.043 Uiso 0.28 1 calc R U P A 2
C39A C 0.7643(18) 0.745(2) 0.7462(11) 0.039(6) Uani 0.28 1 d . . P A 2
H39A H 0.755285 0.678020 0.743181 0.047 Uiso 0.28 1 calc R U P A 2
Br6 Br 0.10778(10) 1.06075(10) 0.40009(5) 0.1230(5) Uani 1 1 d . . . B 2
C13 C 0.1928(6) 0.9055(11) 0.5892(4) 0.086(3) Uani 1 1 d . . . B 2
C14 C 0.1717(6) 0.8518(7) 0.5488(4) 0.080(2) Uani 1 1 d . . . B 2
H14 H 0.174218 0.781372 0.559362 0.096 Uiso 1 1 calc R U . B 2
C15 C 0.1467(7) 0.8953(7) 0.4931(4) 0.076(2) Uani 1 1 d . . . B 2
H15 H 0.133218 0.855310 0.466060 0.091 Uiso 1 1 calc R U . B 2
C16 C 0.1417(6) 0.9987(6) 0.4772(3) 0.066(2) Uani 1 1 d . . . B 2
C17 C 0.1616(7) 1.0573(7) 0.5175(5) 0.089(3) Uani 1 1 d . . . B 2
H17 H 0.158762 1.127742 0.507491 0.107 Uiso 1 1 calc R U . B 2
C18 C 0.1858(7) 1.0073(11) 0.5732(5) 0.096(3) Uani 1 1 d . . . B 2
H18 H 0.197992 1.046021 0.601166 0.115 Uiso 1 1 calc R U . B 2
O0AA O 0.3606(7) 0.1768(7) 0.7700(4) 0.063(3) Uani 0.5 1 d . . P C 2
H0AA H 0.327381 0.237159 0.757127 0.095 Uiso 0.5 1 d R U P C 2
H0AB H 0.356391 0.168159 0.807837 0.095 Uiso 0.5 1 d R U P C 2
O13 O 0.1940(8) 0.0906(7) 0.7615(4) 0.068(3) Uani 0.5 1 d . . P D 1
H13A H 0.190760 0.029302 0.779403 0.102 Uiso 0.5 1 d R U P D 1
H13B H 0.262750 0.102302 0.758403 0.102 Uiso 0.5 1 d R U P D 1
O15 O 0.3618(7) 0.3845(7) 0.7481(5) 0.069(3) Uani 0.5 1 d . . P E 1
H15A H 0.410680 0.385227 0.768245 0.103 Uiso 0.5 1 d R U P E 1
H15B H 0.355680 0.433227 0.720255 0.103 Uiso 0.5 1 d R U P E 1


_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
Br1 C68 1.909(7) . ?
Br3 C61 1.898(8) . ?
Cu1 O7 1.941(4) . ?
Cu1 O10 1.973(4) . ?
Cu1 N2 2.021(5) 1_545 ?
Cu1 N1 2.031(5) . ?
Cu1 O8 2.265(4) 2_657 ?
O7 C64 1.259(7) . ?
O8 C64 1.223(7) . ?
O9 C57 1.233(8) . ?
O10 C57 1.261(8) . ?
N1 C1 1.338(8) . ?
N1 C5 1.348(8) . ?
N2 C10 1.335(7) . ?
N2 C11 1.352(7) . ?
C1 C2 1.361(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(8) . ?
C3 C6 1.465(8) . ?
C4 C5 1.374(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.325(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.477(8) . ?
C7 H7 0.9300 . ?
C8 C12 1.379(8) . ?
C8 C9 1.392(8) . ?
C9 C10 1.369(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C57 C58 1.520(10) . ?
C58 C59 1.360(10) . ?
C58 C63 1.384(10) . ?
C59 C60 1.382(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.375(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.363(12) . ?
C62 C63 1.378(11) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.508(8) . ?
C65 C66 1.384(8) . ?
C65 C70 1.388(8) . ?
C66 C67 1.376(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.383(10) . ?
C67 H67 0.9300 . ?
C68 C69 1.374(10) . ?
C69 C70 1.364(9) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
Br2 C23 1.898(10) . ?
Br4 C30 1.910(7) . ?
Cu2 O3 1.943(5) . ?
Cu2 O1 1.968(5) . ?
Cu2 N4 2.027(5) . ?
Cu2 N5 2.028(5) 1_545 ?
Cu2 O4 2.306(6) 2_666 ?
O1 C26 1.256(8) . ?
O2 C26 1.234(8) . ?
O3 C19 1.267(8) . ?
O4 C19 1.211(8) . ?
N4 C45 1.334(8) . ?
N4 C49 1.343(8) . ?
N5 C56 1.333(8) . ?
N5 C54 1.339(9) . ?
C19 C20 1.501(9) . ?
C20 C25 1.375(11) . ?
C20 C21 1.388(10) . ?
C21 C22 1.466(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.287(16) . ?
C24 C25 1.391(12) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.505(10) . ?
C27 C28 1.352(10) . ?
C27 C32 1.391(10) . ?
C28 C29 1.397(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.326(12) . ?
C31 C32 1.367(11) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C45 C46 1.362(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.401(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.378(9) . ?
C47 C50 1.460(9) . ?
C48 C49 1.372(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.320(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.440(9) . ?
C51 H51 0.9300 . ?
C52 C55 1.381(9) . ?
C52 C53 1.390(9) . ?
C53 C54 1.376(9) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.369(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
Br5 C75 1.916(7) . ?
Cu3 O5 1.962(4) . ?
Cu3 N00L 2.005(5) . ?
Cu3 N3 2.012(5) 1_455 ?
Cu3 O1AA 2.115(10) . ?
Cu3 O16 2.406(5) . ?
Cu3 O2AA 2.408(10) . ?
Cu3 C0AA 2.438(11) . ?
O1AA C0AA 1.166(12) . ?
O2AA C0AA 1.136(12) . ?
O5 C71 1.288(7) . ?
O6 C71 1.213(8) . ?
O16 C78 1.384(10) . ?
N00L C33 1.323(9) . ?
N00L C37 1.331(9) . ?
N3 C42 1.313(8) . ?
N3 C43 1.335(8) . ?
C0AA C13 1.677(14) . ?
C33 C34 1.396(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.363(13) . ?
C35 C38 1.497(13) . ?
C35 C38A 1.63(3) . ?
C36 C37 1.354(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.278(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.492(13) . ?
C39 H39 0.9300 . ?
C40 C44 1.358(11) . ?
C40 C41 1.364(11) . ?
C40 C39A 1.57(3) . ?
C41 C42 1.369(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.368(10) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C71 C72 1.507(9) . ?
C72 C77 1.382(8) . ?
C72 C73 1.395(9) . ?
C73 C74 1.359(9) . ?
C73 H73 0.9300 . ?
C74 C75 1.351(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.363(10) . ?
C76 C77 1.406(9) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C38A C39A 1.36(3) . ?
C38A H38A 0.9300 . ?
C39A H39A 0.9300 . ?
Br6 C16 1.883(7) . ?
C13 C14 1.335(13) . ?
C13 C18 1.346(14) . ?
C14 C15 1.358(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(12) . ?
C17 C18 1.378(14) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O0AA H0AA 0.8944 . ?
O0AA H0AB 0.8589 . ?
O13 H13A 0.8553 . ?
O13 H13B 0.9460 . ?
O15 H15A 0.8243 . ?
O15 H15B 0.8312 . ?

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
O7 Cu1 O10 154.80(19) . . ?
O7 Cu1 N2 92.36(18) . 1_545 ?
O10 Cu1 N2 92.87(18) . 1_545 ?
O7 Cu1 N1 86.72(18) . . ?
O10 Cu1 N1 88.41(18) . . ?
N2 Cu1 N1 178.6(2) 1_545 . ?
O7 Cu1 O8 118.04(18) . 2_657 ?
O10 Cu1 O8 86.58(18) . 2_657 ?
N2 Cu1 O8 90.19(17) 1_545 2_657 ?
N1 Cu1 O8 89.32(18) . 2_657 ?
C64 O7 Cu1 124.7(4) . . ?
C64 O8 Cu1 156.5(4) . 2_657 ?
C57 O10 Cu1 107.5(4) . . ?
C1 N1 C5 116.3(5) . . ?
C1 N1 Cu1 121.9(4) . . ?
C5 N1 Cu1 121.7(4) . . ?
C10 N2 C11 116.9(5) . . ?
C10 N2 Cu1 123.0(4) . 1_565 ?
C11 N2 Cu1 120.0(4) . 1_565 ?
N1 C1 C2 123.5(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.6(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 115.9(5) . . ?
C4 C3 C6 121.3(6) . . ?
C2 C3 C6 122.8(5) . . ?
C3 C4 C5 121.4(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 122.3(6) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C6 C3 126.0(6) . . ?
C7 C6 H6 117.0 . . ?
C3 C6 H6 117.0 . . ?
C6 C7 C8 126.6(6) . . ?
C6 C7 H7 116.7 . . ?
C8 C7 H7 116.7 . . ?
C12 C8 C9 116.9(5) . . ?
C12 C8 C7 123.4(6) . . ?
C9 C8 C7 119.7(5) . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 123.8(5) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N2 C11 C12 122.3(6) . . ?
N2 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C8 120.6(6) . . ?
C11 C12 H12 119.7 . . ?
C8 C12 H12 119.7 . . ?
O9 C57 O10 122.9(6) . . ?
O9 C57 C58 120.4(7) . . ?
O10 C57 C58 116.7(6) . . ?
C59 C58 C63 120.2(7) . . ?
C59 C58 C57 121.1(7) . . ?
C63 C58 C57 118.8(7) . . ?
C58 C59 C60 120.8(7) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C61 C60 C59 118.3(8) . . ?
C61 C60 H60 120.9 . . ?
C59 C60 H60 120.9 . . ?
C62 C61 C60 121.8(7) . . ?
C62 C61 Br3 119.0(7) . . ?
C60 C61 Br3 119.2(7) . . ?
C61 C62 C63 119.2(8) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C62 C63 C58 119.7(8) . . ?
C62 C63 H63 120.1 . . ?
C58 C63 H63 120.1 . . ?
O8 C64 O7 125.6(6) . . ?
O8 C64 C65 119.4(6) . . ?
O7 C64 C65 115.0(5) . . ?
C66 C65 C70 119.1(6) . . ?
C66 C65 C64 120.1(5) . . ?
C70 C65 C64 120.8(5) . . ?
C67 C66 C65 120.0(6) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 119.1(7) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C69 C68 C67 121.9(6) . . ?
C69 C68 Br1 119.0(6) . . ?
C67 C68 Br1 119.2(6) . . ?
C70 C69 C68 118.2(7) . . ?
C70 C69 H69 120.9 . . ?
C68 C69 H69 120.9 . . ?
C69 C70 C65 121.7(6) . . ?
C69 C70 H70 119.2 . . ?
C65 C70 H70 119.2 . . ?
O3 Cu2 O1 154.3(2) . . ?
O3 Cu2 N4 90.46(19) . . ?
O1 Cu2 N4 89.9(2) . . ?
O3 Cu2 N5 89.2(2) . 1_545 ?
O1 Cu2 N5 91.6(2) . 1_545 ?
N4 Cu2 N5 177.0(2) . 1_545 ?
O3 Cu2 O4 119.4(2) . 2_666 ?
O1 Cu2 O4 86.3(2) . 2_666 ?
N4 Cu2 O4 89.0(2) . 2_666 ?
N5 Cu2 O4 88.5(2) 1_545 2_666 ?
C26 O1 Cu2 109.8(4) . . ?
C19 O3 Cu2 121.0(5) . . ?
C19 O4 Cu2 171.9(5) . 2_666 ?
C45 N4 C49 116.3(6) . . ?
C45 N4 Cu2 120.4(5) . . ?
C49 N4 Cu2 123.3(4) . . ?
C56 N5 C54 117.2(6) . . ?
C56 N5 Cu2 122.4(4) . 1_565 ?
C54 N5 Cu2 120.4(5) . 1_565 ?
O4 C19 O3 124.3(7) . . ?
O4 C19 C20 120.7(7) . . ?
O3 C19 C20 114.9(7) . . ?
C25 C20 C21 119.4(8) . . ?
C25 C20 C19 121.7(7) . . ?
C21 C20 C19 118.8(7) . . ?
C20 C21 C22 117.2(9) . . ?
C20 C21 H21 121.4 . . ?
C22 C21 H21 121.4 . . ?
C23 C22 C21 117.6(9) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C24 C23 C22 124.5(10) . . ?
C24 C23 Br2 122.9(11) . . ?
C22 C23 Br2 112.6(10) . . ?
C23 C24 C25 118.2(11) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C20 C25 C24 123.0(10) . . ?
C20 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
O2 C26 O1 123.6(7) . . ?
O2 C26 C27 119.6(7) . . ?
O1 C26 C27 116.6(6) . . ?
C28 C27 C32 118.7(7) . . ?
C28 C27 C26 120.8(7) . . ?
C32 C27 C26 120.6(7) . . ?
C27 C28 C29 119.3(7) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 119.4(7) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C31 C30 C29 121.8(7) . . ?
C31 C30 Br4 120.7(7) . . ?
C29 C30 Br4 117.5(7) . . ?
C30 C31 C32 118.2(8) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C31 C32 C27 122.6(8) . . ?
C31 C32 H32 118.7 . . ?
C27 C32 H32 118.7 . . ?
N4 C45 C46 123.7(7) . . ?
N4 C45 H45 118.2 . . ?
C46 C45 H45 118.2 . . ?
C45 C46 C47 120.2(6) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 116.0(6) . . ?
C48 C47 C50 123.5(6) . . ?
C46 C47 C50 120.5(6) . . ?
C49 C48 C47 120.3(6) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
N4 C49 C48 123.4(6) . . ?
N4 C49 H49 118.3 . . ?
C48 C49 H49 118.3 . . ?
C51 C50 C47 126.8(6) . . ?
C51 C50 H50 116.6 . . ?
C47 C50 H50 116.6 . . ?
C50 C51 C52 128.4(6) . . ?
C50 C51 H51 115.8 . . ?
C52 C51 H51 115.8 . . ?
C55 C52 C53 116.3(6) . . ?
C55 C52 C51 123.9(6) . . ?
C53 C52 C51 119.8(6) . . ?
C54 C53 C52 119.9(7) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
N5 C54 C53 123.0(7) . . ?
N5 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
C56 C55 C52 120.7(6) . . ?
C56 C55 H55 119.7 . . ?
C52 C55 H55 119.7 . . ?
N5 C56 C55 122.9(6) . . ?
N5 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
O5 Cu3 N00L 93.9(2) . . ?
O5 Cu3 N3 89.92(19) . 1_455 ?
N00L Cu3 N3 174.5(2) . 1_455 ?
O5 Cu3 O1AA 170.0(3) . . ?
N00L Cu3 O1AA 89.1(2) . . ?
N3 Cu3 O1AA 87.9(2) 1_455 . ?
O5 Cu3 O16 83.48(18) . . ?
N00L Cu3 O16 92.8(2) . . ?
N3 Cu3 O16 91.60(19) 1_455 . ?
O1AA Cu3 O16 86.9(3) . . ?
O5 Cu3 O2AA 133.8(3) . . ?
N00L Cu3 O2AA 90.5(2) . . ?
N3 Cu3 O2AA 84.0(2) 1_455 . ?
O1AA Cu3 O2AA 55.6(3) . . ?
O16 Cu3 O2AA 142.3(3) . . ?
O5 Cu3 C0AA 160.4(3) . . ?
N00L Cu3 C0AA 91.2(3) . . ?
N3 Cu3 C0AA 83.9(3) 1_455 . ?
O1AA Cu3 C0AA 28.6(3) . . ?
O16 Cu3 C0AA 115.2(3) . . ?
O2AA Cu3 C0AA 27.1(3) . . ?
C0AA O1AA Cu3 91.3(9) . . ?
C0AA O2AA Cu3 78.0(8) . . ?
C71 O5 Cu3 123.6(4) . . ?
C78 O16 Cu3 119.7(5) . . ?
C33 N00L C37 116.8(6) . . ?
C33 N00L Cu3 120.8(5) . . ?
C37 N00L Cu3 122.5(5) . . ?
C42 N3 C43 116.2(5) . . ?
C42 N3 Cu3 122.2(4) . 1_655 ?
C43 N3 Cu3 121.5(4) . 1_655 ?
O2AA C0AA O1AA 134.7(13) . . ?
O2AA C0AA C13 117.4(11) . . ?
O1AA C0AA C13 107.9(10) . . ?
O2AA C0AA Cu3 74.9(7) . . ?
O1AA C0AA Cu3 60.1(7) . . ?
C13 C0AA Cu3 165.5(7) . . ?
N00L C33 C34 122.3(8) . . ?
N00L C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C35 C34 C33 119.4(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 C34 117.3(7) . . ?
C36 C35 C38 112.4(10) . . ?
C34 C35 C38 130.3(10) . . ?
C36 C35 C38A 153.2(12) . . ?
C34 C35 C38A 89.5(12) . . ?
C37 C36 C35 119.6(8) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
N00L C37 C36 124.6(8) . . ?
N00L C37 H37 117.7 . . ?
C36 C37 H37 117.7 . . ?
C39 C38 C35 121.3(14) . . ?
C39 C38 H38 119.4 . . ?
C35 C38 H38 119.4 . . ?
C38 C39 C40 122.5(15) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C44 C40 C41 115.0(6) . . ?
C44 C40 C39 112.9(9) . . ?
C41 C40 C39 132.1(9) . . ?
C44 C40 C39A 144.4(12) . . ?
C41 C40 C39A 100.5(12) . . ?
C40 C41 C42 121.8(7) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
N3 C42 C41 122.7(7) . . ?
N3 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
N3 C43 C44 123.1(7) . . ?
N3 C43 H43 118.5 . . ?
C44 C43 H43 118.5 . . ?
C40 C44 C43 121.1(8) . . ?
C40 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
O6 C71 O5 124.7(6) . . ?
O6 C71 C72 120.1(6) . . ?
O5 C71 C72 115.2(6) . . ?
C77 C72 C73 119.0(6) . . ?
C77 C72 C71 119.3(6) . . ?
C73 C72 C71 121.7(6) . . ?
C74 C73 C72 119.6(6) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C75 C74 C73 120.9(7) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 122.1(7) . . ?
C74 C75 Br5 120.3(6) . . ?
C76 C75 Br5 117.7(5) . . ?
C75 C76 C77 117.8(6) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
C72 C77 C76 120.6(6) . . ?
C72 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
O16 C78 H78A 109.5 . . ?
O16 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O16 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C39A C38A C35 104(2) . . ?
C39A C38A H38A 128.2 . . ?
C35 C38A H38A 128.2 . . ?
C38A C39A C40 111(2) . . ?
C38A C39A H39A 124.4 . . ?
C40 C39A H39A 124.4 . . ?
C14 C13 C18 117.1(9) . . ?
C14 C13 C0AA 115.4(11) . . ?
C18 C13 C0AA 127.4(11) . . ?
C13 C14 C15 122.9(9) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 119.2(8) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.1(8) . . ?
C15 C16 Br6 119.9(7) . . ?
C17 C16 Br6 120.0(7) . . ?
C16 C17 C18 117.2(9) . . ?
C16 C17 H17 121.4 . . ?
C18 C17 H17 121.4 . . ?
C13 C18 C17 123.5(9) . . ?
C13 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
H0AA O0AA H0AB 106.1 . . ?
H13A O13 H13B 106.5 . . ?
H15A O15 H15B 113.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.0(10) . . . . ?
Cu1 N1 C1 C2 -178.1(6) . . . . ?
N1 C1 C2 C3 -1.8(11) . . . . ?
C1 C2 C3 C4 1.6(10) . . . . ?
C1 C2 C3 C6 -180.0(7) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C6 C3 C4 C5 -179.3(6) . . . . ?
C1 N1 C5 C4 -0.2(9) . . . . ?
Cu1 N1 C5 C4 178.9(5) . . . . ?
C3 C4 C5 N1 0.1(10) . . . . ?
C4 C3 C6 C7 -170.3(7) . . . . ?
C2 C3 C6 C7 11.3(11) . . . . ?
C3 C6 C7 C8 -176.7(6) . . . . ?
C6 C7 C8 C12 10.2(11) . . . . ?
C6 C7 C8 C9 -172.9(7) . . . . ?
C12 C8 C9 C10 -1.2(9) . . . . ?
C7 C8 C9 C10 -178.3(6) . . . . ?
C11 N2 C10 C9 1.4(9) . . . . ?
Cu1 N2 C10 C9 -175.1(5) 1_565 . . . ?
C8 C9 C10 N2 -0.1(9) . . . . ?
C10 N2 C11 C12 -1.4(9) . . . . ?
Cu1 N2 C11 C12 175.2(5) 1_565 . . . ?
N2 C11 C12 C8 0.1(11) . . . . ?
C9 C8 C12 C11 1.2(10) . . . . ?
C7 C8 C12 C11 178.2(6) . . . . ?
Cu1 O10 C57 O9 -11.5(8) . . . . ?
Cu1 O10 C57 C58 168.1(4) . . . . ?
O9 C57 C58 C59 173.5(7) . . . . ?
O10 C57 C58 C59 -6.1(9) . . . . ?
O9 C57 C58 C63 -4.8(10) . . . . ?
O10 C57 C58 C63 175.6(6) . . . . ?
C63 C58 C59 C60 -0.7(11) . . . . ?
C57 C58 C59 C60 -178.9(7) . . . . ?
C58 C59 C60 C61 0.2(12) . . . . ?
C59 C60 C61 C62 0.6(13) . . . . ?
C59 C60 C61 Br3 -179.5(6) . . . . ?
C60 C61 C62 C63 -0.9(14) . . . . ?
Br3 C61 C62 C63 179.2(7) . . . . ?
C61 C62 C63 C58 0.4(13) . . . . ?
C59 C58 C63 C62 0.3(11) . . . . ?
C57 C58 C63 C62 178.6(7) . . . . ?
Cu1 O8 C64 O7 68.5(13) 2_657 . . . ?
Cu1 O8 C64 C65 -113.8(10) 2_657 . . . ?
Cu1 O7 C64 O8 -5.0(8) . . . . ?
Cu1 O7 C64 C65 177.2(3) . . . . ?
O8 C64 C65 C66 12.5(8) . . . . ?
O7 C64 C65 C66 -169.6(5) . . . . ?
O8 C64 C65 C70 -167.8(6) . . . . ?
O7 C64 C65 C70 10.2(8) . . . . ?
C70 C65 C66 C67 -0.4(9) . . . . ?
C64 C65 C66 C67 179.3(5) . . . . ?
C65 C66 C67 C68 0.4(10) . . . . ?
C66 C67 C68 C69 0.7(10) . . . . ?
C66 C67 C68 Br1 -179.6(5) . . . . ?
C67 C68 C69 C70 -1.8(10) . . . . ?
Br1 C68 C69 C70 178.5(5) . . . . ?
C68 C69 C70 C65 1.7(10) . . . . ?
C66 C65 C70 C69 -0.7(9) . . . . ?
C64 C65 C70 C69 179.6(6) . . . . ?
Cu2 O3 C19 O4 10.2(9) . . . . ?
Cu2 O3 C19 C20 -168.7(4) . . . . ?
O4 C19 C20 C25 -169.2(7) . . . . ?
O3 C19 C20 C25 9.7(9) . . . . ?
O4 C19 C20 C21 8.3(10) . . . . ?
O3 C19 C20 C21 -172.8(6) . . . . ?
C25 C20 C21 C22 -2.6(11) . . . . ?
C19 C20 C21 C22 179.8(6) . . . . ?
C20 C21 C22 C23 3.3(13) . . . . ?
C21 C22 C23 C24 -3.0(16) . . . . ?
C21 C22 C23 Br2 179.2(6) . . . . ?
C22 C23 C24 C25 1.7(18) . . . . ?
Br2 C23 C24 C25 179.3(7) . . . . ?
C21 C20 C25 C24 1.5(13) . . . . ?
C19 C20 C25 C24 179.0(8) . . . . ?
C23 C24 C25 C20 -0.9(15) . . . . ?
Cu2 O1 C26 O2 4.9(8) . . . . ?
Cu2 O1 C26 C27 -171.1(4) . . . . ?
O2 C26 C27 C28 -173.0(7) . . . . ?
O1 C26 C27 C28 3.2(10) . . . . ?
O2 C26 C27 C32 7.3(11) . . . . ?
O1 C26 C27 C32 -176.5(7) . . . . ?
C32 C27 C28 C29 -2.0(11) . . . . ?
C26 C27 C28 C29 178.2(7) . . . . ?
C27 C28 C29 C30 1.2(12) . . . . ?
C28 C29 C30 C31 0.1(13) . . . . ?
C28 C29 C30 Br4 -178.0(6) . . . . ?
C29 C30 C31 C32 -0.5(13) . . . . ?
Br4 C30 C31 C32 177.5(7) . . . . ?
C30 C31 C32 C27 -0.4(14) . . . . ?
C28 C27 C32 C31 1.7(13) . . . . ?
C26 C27 C32 C31 -178.6(8) . . . . ?
C49 N4 C45 C46 -0.8(13) . . . . ?
Cu2 N4 C45 C46 178.6(7) . . . . ?
N4 C45 C46 C47 1.9(15) . . . . ?
C45 C46 C47 C48 -1.6(13) . . . . ?
C45 C46 C47 C50 178.1(8) . . . . ?
C46 C47 C48 C49 0.2(11) . . . . ?
C50 C47 C48 C49 -179.4(7) . . . . ?
C45 N4 C49 C48 -0.7(10) . . . . ?
Cu2 N4 C49 C48 180.0(5) . . . . ?
C47 C48 C49 N4 0.9(11) . . . . ?
C48 C47 C50 C51 3.2(12) . . . . ?
C46 C47 C50 C51 -176.4(8) . . . . ?
C47 C50 C51 C52 179.0(7) . . . . ?
C50 C51 C52 C55 5.1(13) . . . . ?
C50 C51 C52 C53 -172.7(8) . . . . ?
C55 C52 C53 C54 1.4(12) . . . . ?
C51 C52 C53 C54 179.4(8) . . . . ?
C56 N5 C54 C53 -1.9(12) . . . . ?
Cu2 N5 C54 C53 -179.4(7) 1_565 . . . ?
C52 C53 C54 N5 0.2(13) . . . . ?
C53 C52 C55 C56 -1.2(11) . . . . ?
C51 C52 C55 C56 -179.1(7) . . . . ?
C54 N5 C56 C55 2.1(11) . . . . ?
Cu2 N5 C56 C55 179.6(6) 1_565 . . . ?
C52 C55 C56 N5 -0.6(12) . . . . ?
Cu3 O2AA C0AA O1AA 6.8(13) . . . . ?
Cu3 O2AA C0AA C13 -171.8(8) . . . . ?
Cu3 O1AA C0AA O2AA -7.6(15) . . . . ?
Cu3 O1AA C0AA C13 171.1(6) . . . . ?
C37 N00L C33 C34 -3.0(10) . . . . ?
Cu3 N00L C33 C34 178.2(5) . . . . ?
N00L C33 C34 C35 1.6(11) . . . . ?
C33 C34 C35 C36 -0.6(11) . . . . ?
C33 C34 C35 C38 -177.6(8) . . . . ?
C33 C34 C35 C38A 180.0(10) . . . . ?
C34 C35 C36 C37 1.1(12) . . . . ?
C38 C35 C36 C37 178.6(7) . . . . ?
C38A C35 C36 C37 180(2) . . . . ?
C33 N00L C37 C36 3.6(11) . . . . ?
Cu3 N00L C37 C36 -177.6(6) . . . . ?
C35 C36 C37 N00L -2.7(12) . . . . ?
C36 C35 C38 C39 -177.1(10) . . . . ?
C34 C35 C38 C39 0.0(16) . . . . ?
C35 C38 C39 C40 178.2(8) . . . . ?
C38 C39 C40 C44 180.0(10) . . . . ?
C38 C39 C40 C41 -1.5(17) . . . . ?
C44 C40 C41 C42 3.2(12) . . . . ?
C39 C40 C41 C42 -175.2(9) . . . . ?
C39A C40 C41 C42 -179.8(12) . . . . ?
C43 N3 C42 C41 0.1(11) . . . . ?
Cu3 N3 C42 C41 -176.0(6) 1_655 . . . ?
C40 C41 C42 N3 -3.1(13) . . . . ?
C42 N3 C43 C44 2.4(11) . . . . ?
Cu3 N3 C43 C44 178.5(6) 1_655 . . . ?
C41 C40 C44 C43 -0.8(12) . . . . ?
C39 C40 C44 C43 178.0(8) . . . . ?
C39A C40 C44 C43 -175.6(18) . . . . ?
N3 C43 C44 C40 -2.1(13) . . . . ?
Cu3 O5 C71 O6 11.9(9) . . . . ?
Cu3 O5 C71 C72 -166.7(4) . . . . ?
O6 C71 C72 C77 6.2(9) . . . . ?
O5 C71 C72 C77 -175.2(5) . . . . ?
O6 C71 C72 C73 -172.4(6) . . . . ?
O5 C71 C72 C73 6.3(8) . . . . ?
C77 C72 C73 C74 -1.4(10) . . . . ?
C71 C72 C73 C74 177.1(6) . . . . ?
C72 C73 C74 C75 1.4(11) . . . . ?
C73 C74 C75 C76 -0.7(11) . . . . ?
C73 C74 C75 Br5 179.7(5) . . . . ?
C74 C75 C76 C77 0.0(10) . . . . ?
Br5 C75 C76 C77 179.6(5) . . . . ?
C73 C72 C77 C76 0.7(9) . . . . ?
C71 C72 C77 C76 -177.9(6) . . . . ?
C75 C76 C77 C72 0.0(10) . . . . ?
C36 C35 C38A C39A 1(3) . . . . ?
C34 C35 C38A C39A -179.9(16) . . . . ?
C35 C38A C39A C40 -172.6(14) . . . . ?
C44 C40 C39A C38A -9(3) . . . . ?
C41 C40 C39A C38A 175.5(17) . . . . ?
O2AA C0AA C13 C14 7.7(13) . . . . ?
O1AA C0AA C13 C14 -171.3(8) . . . . ?
Cu3 C0AA C13 C14 -139(3) . . . . ?
O2AA C0AA C13 C18 -176.9(10) . . . . ?
O1AA C0AA C13 C18 4.2(13) . . . . ?
Cu3 C0AA C13 C18 37(3) . . . . ?
C18 C13 C14 C15 1.8(14) . . . . ?
C0AA C13 C14 C15 177.8(8) . . . . ?
C13 C14 C15 C16 -0.7(14) . . . . ?
C14 C15 C16 C17 -0.1(13) . . . . ?
C14 C15 C16 Br6 179.7(6) . . . . ?
C15 C16 C17 C18 -0.2(13) . . . . ?
Br6 C16 C17 C18 179.9(7) . . . . ?
C14 C13 C18 C17 -2.2(14) . . . . ?
C0AA C13 C18 C17 -177.6(8) . . . . ?
C16 C17 C18 C13 1.4(14) . . . . ?

_refine_diff_density_max         2.079
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.115

