# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1943377'
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H81 Cu2 N5 O9 S4'
_chemical_formula_sum            'C67 H81 Cu2 N5 O9 S4'
_chemical_formula_weight         1355.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.1320(8)
_cell_length_b                   15.5740(8)
_cell_length_c                   16.9320(8)
_cell_angle_alpha                75.653(4)
_cell_angle_beta                 82.818(4)
_cell_angle_gamma                61.305(5)
_cell_volume                     3391.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7181
_cell_measurement_theta_min      2.9229
_cell_measurement_theta_max      29.2694

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            21271
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.929
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11906
_reflns_number_gt                8079
_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 FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted 
R-factor wR and goodness of fit S are based on F², conventional 
R-factors R are based on F, with F set to zero for negative F². 
The threshold expression of F² > 2σ(F²) is used only for 
calculating R-factors(gt) etc. and is not relevant to the choice 
of reflections for refinement.  R-factors based on F² are 
statistically about twice as large as those based on F, and 
R-factors based on ALL data will be even larger.

The distance of CU2...c66 was restrained to 2.8+-0.01 Å.
The distance of n5...c65 was restrained to 1.2+-0.01 Å.
The anisotropic displacement ellipsoids of C38, C39, c18, c40, c29, c18', 
c29', c38', c20 and c39' atoms were rather elongated, which led us to use 
the isor restraints.
The disordered atoms of c18, C38, C29, c40 and C39 were refined using C atoms split over two sites with a total occupancy of 1.
;
_PLAT241                         
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of   Cu2 Check
RESPONSE: Because of the poor data caused by the crystal quality, Cu2 
atom behaves high Ueq. 
;
_PLAT242                         
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of    O5 Check
RESPONSE: Because of the vibration of Cu2 atom, its neighbor atom 
O5 behaves low Ueq. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0013P)²+31.8435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11906
_refine_ls_number_parameters     785
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.1123
_refine_ls_wR_factor_ref         0.2464
_refine_ls_wR_factor_gt          0.2348
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79262(9) 0.94786(8) -0.08190(8) 0.0646(4) Uani 1 1 d . . . . .
Cu2 Cu 0.81896(16) 0.12179(16) 0.65803(14) 0.1502(11) Uani 1 1 d D . . . .
C1 C 0.8420(5) 0.4792(6) 0.0008(4) 0.0365(18) Uani 1 1 d . . . . .
H1 H 0.891686 0.497485 -0.020707 0.044 Uiso 1 1 calc R U . . .
C2 C 0.8572(5) 0.4141(6) 0.0770(4) 0.0350(18) Uani 1 1 d . . . . .
C3 C 0.7834(5) 0.3852(5) 0.1109(4) 0.0324(16) Uani 1 1 d . . . . .
C4 C 0.6925(5) 0.4328(5) 0.0703(4) 0.0295(16) Uani 1 1 d . . . . .
C5 C 0.6802(5) 0.4937(6) -0.0058(4) 0.0346(17) Uani 1 1 d . . . . .
H5 H 0.619817 0.520124 -0.032907 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7558(6) 0.5173(6) -0.0439(4) 0.0342(17) Uani 1 1 d . . . . .
C7 C 0.7444(6) 0.5821(7) -0.1294(5) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.7355(12) 0.6823(8) -0.1246(7) 0.106(5) Uani 1 1 d . . . . .
H8A H 0.792781 0.670983 -0.096648 0.159 Uiso 1 1 calc R U . . .
H8B H 0.733044 0.721383 -0.178744 0.159 Uiso 1 1 calc R U . . .
H8C H 0.675038 0.717729 -0.095537 0.159 Uiso 1 1 calc R U . . .
C9 C 0.8394(9) 0.5343(10) -0.1797(7) 0.098(5) Uani 1 1 d . . . . .
H9A H 0.897035 0.521052 -0.151139 0.147 Uiso 1 1 calc R U . . .
H9B H 0.846671 0.472510 -0.188314 0.147 Uiso 1 1 calc R U . . .
H9C H 0.834192 0.579115 -0.231410 0.147 Uiso 1 1 calc R U . . .
C11 C 1.0359(6) 0.2924(6) 0.2760(5) 0.0376(18) Uani 1 1 d . . . . .
H11 H 1.076228 0.231826 0.260304 0.045 Uiso 1 1 calc R U . . .
C12 C 0.9665(5) 0.3727(5) 0.2214(4) 0.0311(16) Uani 1 1 d . . . . .
C13 C 0.9042(5) 0.4635(5) 0.2438(5) 0.0360(18) Uani 1 1 d . . . . .
C14 C 0.9122(6) 0.4722(5) 0.3218(5) 0.0373(18) Uani 1 1 d . . . . .
C15 C 0.9812(6) 0.3922(6) 0.3766(5) 0.0406(19) Uani 1 1 d . . . . .
H15 H 0.984242 0.399022 0.429082 0.049 Uiso 1 1 calc R U . . .
C16 C 1.0463(6) 0.3011(6) 0.3540(5) 0.0408(19) Uani 1 1 d . . . . .
C17 C 1.1290(7) 0.2160(6) 0.4130(5) 0.050(2) Uani 1 1 d . . . . .
C19 C 1.1351(13) 0.1163(8) 0.4134(11) 0.152(8) Uani 1 1 d . . . . .
H19A H 1.071717 0.117719 0.431182 0.228 Uiso 1 1 calc R U . . .
H19B H 1.150155 0.103695 0.359349 0.228 Uiso 1 1 calc R U . . .
H19C H 1.187211 0.064152 0.449854 0.228 Uiso 1 1 calc R U . . .
C20 C 1.2264(9) 0.2118(12) 0.3857(10) 0.139(6) Uani 1 1 d . U . . .
H20A H 1.242445 0.195838 0.332774 0.208 Uiso 1 1 calc R U . . .
H20B H 1.222916 0.275744 0.382733 0.208 Uiso 1 1 calc R U . . .
H20C H 1.277627 0.161259 0.423604 0.208 Uiso 1 1 calc R U . . .
C21 C 0.6816(6) 0.7560(6) 0.3065(5) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.724131 0.784688 0.301399 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6555(10) 0.6027(13) -0.1725(7) 0.137(8) Uani 1 1 d . . . . .
H10A H 0.652718 0.643707 -0.225830 0.206 Uiso 1 1 calc R U . . .
H10B H 0.660082 0.540635 -0.177587 0.206 Uiso 1 1 calc R U . . .
H10C H 0.595717 0.637207 -0.142411 0.206 Uiso 1 1 calc R U . . .
C23 C 0.6596(6) 0.6080(5) 0.3355(5) 0.0399(19) Uani 1 1 d . . . . .
C24 C 0.5571(6) 0.6689(6) 0.3214(5) 0.0388(19) Uani 1 1 d . . . . .
C25 C 0.5172(6) 0.7727(6) 0.3006(5) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.448416 0.812484 0.291302 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5785(6) 0.8179(6) 0.2935(5) 0.0407(19) Uani 1 1 d . . . . .
C27 C 0.5332(7) 0.9332(6) 0.2750(6) 0.052(2) Uani 1 1 d . . . . .
C28 C 0.4750(13) 0.9796(9) 0.1984(10) 0.144(7) Uani 1 1 d . . . . .
H28A H 0.421277 0.962363 0.203179 0.216 Uiso 1 1 calc R U . . .
H28B H 0.447326 1.051147 0.188487 0.216 Uiso 1 1 calc R U . . .
H28C H 0.518545 0.955413 0.153960 0.216 Uiso 1 1 calc R U . . .
C30 C 0.6130(10) 0.9663(8) 0.2586(10) 0.123(6) Uani 1 1 d . . . . .
H30A H 0.655249 0.939515 0.305546 0.184 Uiso 1 1 calc R U . . .
H30B H 0.653070 0.942482 0.212559 0.184 Uiso 1 1 calc R U . . .
H30C H 0.581851 1.038216 0.247086 0.184 Uiso 1 1 calc R U . . .
C31 C 0.5184(6) 0.4266(6) 0.3705(5) 0.042(2) Uani 1 1 d . . . . .
H31 H 0.504317 0.430149 0.424966 0.051 Uiso 1 1 calc R U . . .
C32 C 0.5147(6) 0.5108(6) 0.3130(5) 0.0376(18) Uani 1 1 d . . . . .
C33 C 0.5374(5) 0.5057(5) 0.2314(4) 0.0296(16) Uani 1 1 d . . . . .
C34 C 0.5700(5) 0.4151(5) 0.2097(4) 0.0296(16) Uani 1 1 d . . . . .
C35 C 0.5727(6) 0.3342(6) 0.2666(4) 0.0365(18) Uani 1 1 d . . . . .
H35 H 0.595695 0.273972 0.250500 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5427(6) 0.3380(6) 0.3470(5) 0.0401(19) Uani 1 1 d . . . . .
C37 C 0.5360(8) 0.2505(7) 0.4088(5) 0.057(3) Uani 1 1 d . . . . .
C41 C 0.8155(7) 0.2196(7) 0.1735(6) 0.060(3) Uani 1 1 d . . . . .
H41A H 0.750060 0.227299 0.163593 0.072 Uiso 1 1 calc R U . . .
H41B H 0.840952 0.170554 0.224103 0.072 Uiso 1 1 calc R U . . .
C47 C 0.8757(6) 0.6049(6) 0.1403(5) 0.049(2) Uani 1 1 d . . . . .
H47A H 0.925705 0.568887 0.102730 0.059 Uiso 1 1 calc R U . . .
H47B H 0.907965 0.623163 0.174514 0.059 Uiso 1 1 calc R U . . .
C22 C 0.7221(6) 0.6518(5) 0.3272(5) 0.0383(18) Uani 1 1 d . . . . .
C48 C 0.7916(6) 0.6972(6) 0.0939(5) 0.0411(19) Uani 1 1 d . . . . .
C49 C 0.6920(6) 0.7196(6) 0.1028(5) 0.047(2) Uani 1 1 d . . . . .
H49 H 0.672323 0.676356 0.139204 0.057 Uiso 1 1 calc R U . . .
C50 C 0.6216(6) 0.8079(7) 0.0565(6) 0.057(3) Uani 1 1 d . . . . .
H50 H 0.553506 0.825236 0.061510 0.069 Uiso 1 1 calc R U . . .
C51 C 0.6537(7) 0.8695(6) 0.0032(5) 0.050(2) Uani 1 1 d . . . . .
H51 H 0.604853 0.929144 -0.026526 0.060 Uiso 1 1 calc R U . . .
C52 C 0.8172(6) 0.7639(6) 0.0377(5) 0.045(2) Uani 1 1 d . . . . .
H52 H 0.884788 0.748390 0.031760 0.054 Uiso 1 1 calc R U . . .
C53 C 0.7091(8) 0.4633(6) 0.4394(6) 0.056(2) Uani 1 1 d . . . . .
H53A H 0.643070 0.485673 0.465028 0.067 Uiso 1 1 calc R U . . .
H53B H 0.747388 0.485312 0.463642 0.067 Uiso 1 1 calc R U . . .
C54 C 0.7626(6) 0.3505(6) 0.4526(5) 0.045(2) Uani 1 1 d . . . . .
C55 C 0.8047(7) 0.3009(6) 0.3888(6) 0.055(2) Uani 1 1 d . . . . .
H55 H 0.798604 0.336299 0.335012 0.065 Uiso 1 1 calc R U . . .
C56 C 0.8559(8) 0.1975(7) 0.4078(7) 0.070(3) Uani 1 1 d . . . . .
H56 H 0.888665 0.162527 0.366893 0.084 Uiso 1 1 calc R U . . .
C57 C 0.8586(9) 0.1477(7) 0.4842(8) 0.074(3) Uani 1 1 d . . . . .
H57 H 0.888767 0.078148 0.494241 0.089 Uiso 1 1 calc R U . . .
C58 C 0.7739(7) 0.2943(7) 0.5313(6) 0.061(3) Uani 1 1 d . . . . .
H58 H 0.749018 0.327481 0.574147 0.074 Uiso 1 1 calc R U . . .
C59 C 0.4181(6) 0.6441(6) 0.1450(7) 0.060(3) Uani 1 1 d . . . . .
H59A H 0.405142 0.601092 0.120697 0.072 Uiso 1 1 calc R U . . .
H59B H 0.372480 0.660280 0.190983 0.072 Uiso 1 1 calc R U . . .
C60 C 0.4003(6) 0.7372(6) 0.0844(5) 0.044(2) Uani 1 1 d . . . . .
C61 C 0.4432(8) 0.7366(7) 0.0080(6) 0.061(3) Uani 1 1 d . . . . .
H61 H 0.491392 0.676370 -0.005017 0.074 Uiso 1 1 calc R U . . .
C62 C 0.4152(8) 0.8246(7) -0.0492(6) 0.061(3) Uani 1 1 d . . . . .
H62 H 0.443480 0.824237 -0.101176 0.073 Uiso 1 1 calc R U . . .
C63 C 0.3467(6) 0.9108(6) -0.0294(5) 0.047(2) Uani 1 1 d . . . . .
H63 H 0.326529 0.969611 -0.069338 0.057 Uiso 1 1 calc R U . . .
C64 C 0.3322(7) 0.8299(6) 0.1003(6) 0.055(2) Uani 1 1 d . . . . .
H64 H 0.303302 0.832012 0.152018 0.066 Uiso 1 1 calc R U . . .
N2 N 0.7488(5) 0.8503(5) -0.0091(5) 0.0507(19) Uani 1 1 d . . . . .
N3 N 0.8200(6) 0.1926(6) 0.5486(6) 0.072(3) Uani 1 1 d . . . . .
N4 N 0.3053(5) 0.9164(5) 0.0462(5) 0.055(2) Uani 1 1 d . . . . .
O1 O 0.8040(4) 0.3146(4) 0.1822(3) 0.0405(13) Uani 1 1 d . . . . .
O2 O 0.8355(4) 0.5429(4) 0.1895(3) 0.0376(13) Uani 1 1 d . . . . .
O3 O 0.6995(4) 0.5044(4) 0.3544(3) 0.0417(13) Uani 1 1 d . . . . .
O4 O 0.5235(4) 0.5912(4) 0.1734(3) 0.0383(13) Uani 1 1 d . . . . .
S1 S 0.97904(14) 0.35587(16) 0.11898(12) 0.0420(5) Uani 1 1 d . . . . .
S2 S 0.85095(17) 0.58728(16) 0.35383(16) 0.0513(6) Uani 1 1 d . . . . .
S3 S 0.46706(17) 0.62379(17) 0.34686(16) 0.0534(6) Uani 1 1 d . . . . .
S4 S 0.59100(14) 0.40468(15) 0.10614(12) 0.0360(4) Uani 1 1 d . . . . .
C18 C 1.1352(18) 0.2409(18) 0.4908(14) 0.077(7) Uani 0.513(15) 1 d . U P A 1
H18A H 1.076206 0.248421 0.523269 0.116 Uiso 0.513(15) 1 calc R U P A 1
H18B H 1.194035 0.187920 0.520086 0.116 Uiso 0.513(15) 1 calc R U P A 1
H18C H 1.139324 0.302405 0.479216 0.116 Uiso 0.513(15) 1 calc R U P A 1
C29 C 0.4515(13) 0.9752(13) 0.3359(10) 0.045(4) Uani 0.513(15) 1 d . U P A 1
H29A H 0.479806 0.950411 0.389549 0.067 Uiso 0.513(15) 1 calc R U P A 1
H29B H 0.421386 1.047054 0.322653 0.067 Uiso 0.513(15) 1 calc R U P A 1
H29C H 0.401075 0.954952 0.334490 0.067 Uiso 0.513(15) 1 calc R U P A 1
C38 C 0.6030(16) 0.2173(16) 0.4833(13) 0.057(5) Uani 0.513(15) 1 d . U P A 1
H38A H 0.589988 0.275077 0.503042 0.085 Uiso 0.513(15) 1 calc R U P A 1
H38B H 0.588117 0.172069 0.525531 0.085 Uiso 0.513(15) 1 calc R U P A 1
H38C H 0.672613 0.184227 0.467677 0.085 Uiso 0.513(15) 1 calc R U P A 1
C39 C 0.4232(16) 0.2958(17) 0.4472(14) 0.075(7) Uani 0.513(15) 1 d . U P A 1
H39A H 0.411527 0.350009 0.471420 0.113 Uiso 0.513(15) 1 calc R U P A 1
H39B H 0.375004 0.320123 0.404799 0.113 Uiso 0.513(15) 1 calc R U P A 1
H39C H 0.416317 0.244263 0.488007 0.113 Uiso 0.513(15) 1 calc R U P A 1
C40 C 0.549(2) 0.1719(19) 0.3744(15) 0.085(8) Uani 0.513(15) 1 d . U P A 1
H40A H 0.543425 0.120267 0.416471 0.127 Uiso 0.513(15) 1 calc R U P A 1
H40B H 0.497123 0.196937 0.334597 0.127 Uiso 0.513(15) 1 calc R U P A 1
H40C H 0.613593 0.144824 0.348719 0.127 Uiso 0.513(15) 1 calc R U P A 1
C18' C 1.0879(19) 0.2141(18) 0.5018(14) 0.074(7) Uani 0.487(15) 1 d . U P A 2
H18D H 1.022618 0.217569 0.503979 0.111 Uiso 0.487(15) 1 calc R U P A 2
H18E H 1.133059 0.153051 0.536989 0.111 Uiso 0.487(15) 1 calc R U P A 2
H18F H 1.082775 0.270360 0.519415 0.111 Uiso 0.487(15) 1 calc R U P A 2
C29' C 0.510(3) 0.959(2) 0.3592(18) 0.106(10) Uani 0.487(15) 1 d . U P A 2
H29D H 0.565674 0.912028 0.394892 0.159 Uiso 0.487(15) 1 calc R U P A 2
H29E H 0.499675 1.025385 0.354786 0.159 Uiso 0.487(15) 1 calc R U P A 2
H29F H 0.450384 0.954015 0.380977 0.159 Uiso 0.487(15) 1 calc R U P A 2
C38' C 0.541(3) 0.253(2) 0.4957(15) 0.092(9) Uani 0.487(15) 1 d . U P A 2
H38D H 0.597810 0.261452 0.502952 0.139 Uiso 0.487(15) 1 calc R U P A 2
H38E H 0.480183 0.308050 0.509672 0.139 Uiso 0.487(15) 1 calc R U P A 2
H38F H 0.547172 0.191347 0.530262 0.139 Uiso 0.487(15) 1 calc R U P A 2
C40' C 0.6337(18) 0.1442(13) 0.3959(14) 0.071(7) Uani 0.487(15) 1 d . . P A 2
H40D H 0.694549 0.143261 0.407874 0.107 Uiso 0.487(15) 1 calc R U P A 2
H40E H 0.627528 0.088997 0.431858 0.107 Uiso 0.487(15) 1 calc R U P A 2
H40F H 0.635850 0.138440 0.340458 0.107 Uiso 0.487(15) 1 calc R U P A 2
C39' C 0.4541(19) 0.238(2) 0.3886(16) 0.087(9) Uani 0.487(15) 1 d . U P A 2
H39D H 0.457789 0.237534 0.331725 0.130 Uiso 0.487(15) 1 calc R U P A 2
H39E H 0.458402 0.176158 0.420534 0.130 Uiso 0.487(15) 1 calc R U P A 2
H39F H 0.391413 0.292861 0.399944 0.130 Uiso 0.487(15) 1 calc R U P A 2
C42 C 0.8858(7) 0.1816(6) 0.1052(6) 0.051(2) Uani 1 1 d . . . . .
C43 C 0.8523(9) 0.1902(8) 0.0297(8) 0.077(3) Uani 1 1 d . . . . .
H43 H 0.783673 0.219200 0.020052 0.093 Uiso 1 1 calc R U . . .
C46 C 0.9886(6) 0.1338(6) 0.1163(6) 0.051(2) Uani 1 1 d . . . . .
H46 H 1.012324 0.123393 0.167714 0.061 Uiso 1 1 calc R U . . .
C45 C 1.0225(9) 0.1111(8) -0.0131(7) 0.071(3) Uani 1 1 d . . . . .
H45 H 1.069042 0.086794 -0.053729 0.085 Uiso 1 1 calc R U . . .
C44 C 0.9210(9) 0.1555(9) -0.0308(7) 0.084(4) Uani 1 1 d . . . . .
H44 H 0.899932 0.161764 -0.082111 0.100 Uiso 1 1 calc R U . . .
N1 N 1.0564(6) 0.1015(5) 0.0573(5) 0.054(2) Uani 1 1 d . . . . .
N5 N 0.7873(7) 0.9872(6) -0.2010(6) 0.072(2) Uani 1 1 d D . . . .
C65 C 0.7967(9) 1.0355(8) -0.2600(6) 0.070(3) Uani 1 1 d D . . . .
O5 O 0.9398(4) 0.1453(4) 0.7120(3) 0.0442(14) Uani 1 1 d . . . . .
C66 C 0.8591(10) 0.2274(8) 0.7388(7) 0.101(5) Uani 1 1 d D . . . .
H66A H 0.885065 0.257443 0.766479 0.151 Uiso 1 1 calc R U . . .
H66B H 0.820247 0.275993 0.692788 0.151 Uiso 1 1 calc R U . . .
H66C H 0.817117 0.204873 0.775557 0.151 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 1.957(9) . ?
Cu1 N2 2.025(7) . ?
Cu1 N1 2.092(8) 2_765 ?
Cu1 N4 2.105(7) 2_675 ?
Cu2 C65 1.799(9) 1_546 ?
Cu2 N3 1.909(9) . ?
Cu2 O5 2.354(6) . ?
C1 C6 1.380(10) . ?
C1 C2 1.395(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.405(10) . ?
C2 S1 1.769(7) . ?
C3 O1 1.367(8) . ?
C3 C4 1.385(10) . ?
C4 C5 1.370(10) . ?
C4 S4 1.789(7) . ?
C5 C6 1.401(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.522(10) . ?
C7 C10 1.471(13) . ?
C7 C8 1.522(14) . ?
C7 C9 1.525(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.389(10) . ?
C11 C16 1.395(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(10) . ?
C12 S1 1.791(7) . ?
C13 O2 1.377(8) . ?
C13 C14 1.387(11) . ?
C14 C15 1.387(10) . ?
C14 S2 1.768(8) . ?
C15 C16 1.401(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.545(10) . ?
C17 C20 1.463(15) . ?
C17 C18 1.49(2) . ?
C17 C19 1.508(15) . ?
C17 C18' 1.55(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.395(10) . ?
C21 C26 1.395(11) . ?
C21 H21 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C23 C22 1.385(11) . ?
C23 O3 1.389(9) . ?
C23 C24 1.389(11) . ?
C24 C25 1.392(10) . ?
C24 S3 1.777(8) . ?
C25 C26 1.388(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.545(10) . ?
C27 C28 1.480(16) . ?
C27 C30 1.498(15) . ?
C27 C29 1.503(18) . ?
C27 C29' 1.53(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.395(11) . ?
C31 C32 1.407(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.394(10) . ?
C32 S3 1.767(8) . ?
C33 C34 1.383(10) . ?
C33 O4 1.384(8) . ?
C34 C35 1.369(10) . ?
C34 S4 1.776(7) . ?
C35 C36 1.387(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.537(11) . ?
C37 C40 1.41(2) . ?
C37 C39' 1.43(2) . ?
C37 C38' 1.49(3) . ?
C37 C38 1.54(2) . ?
C37 C39 1.62(2) . ?
C37 C40' 1.65(2) . ?
C41 O1 1.448(11) . ?
C41 C42 1.499(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C47 O2 1.426(9) . ?
C47 C48 1.495(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C22 S2 1.769(8) . ?
C48 C49 1.370(11) . ?
C48 C52 1.392(11) . ?
C49 C50 1.380(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.370(12) . ?
C50 H50 0.9300 . ?
C51 N2 1.323(11) . ?
C51 H51 0.9300 . ?
C52 N2 1.360(10) . ?
C52 H52 0.9300 . ?
C53 O3 1.417(10) . ?
C53 C54 1.508(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C58 1.381(12) . ?
C54 C55 1.393(12) . ?
C55 C56 1.379(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.327(15) . ?
C56 H56 0.9300 . ?
C57 N3 1.358(14) . ?
C57 H57 0.9300 . ?
C58 N3 1.357(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.477(11) . ?
C59 O4 1.479(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.373(13) . ?
C60 C64 1.384(12) . ?
C61 C62 1.372(13) . ?
C61 H61 0.9300 . ?
C62 C63 1.337(12) . ?
C62 H62 0.9300 . ?
C63 N4 1.358(11) . ?
C63 H63 0.9300 . ?
C64 N4 1.331(10) . ?
C64 H64 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C42 C46 1.378(12) . ?
C42 C43 1.386(14) . ?
C43 C44 1.375(15) . ?
C43 H43 0.9300 . ?
C46 N1 1.343(11) . ?
C46 H46 0.9300 . ?
C45 N1 1.302(13) . ?
C45 C44 1.386(15) . ?
C45 H45 0.9300 . ?
C44 H44 0.9300 . ?
N5 C65 1.130(8) . ?
O5 C66 1.408(12) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N2 127.3(4) . . ?
N5 Cu1 N1 103.1(3) . 2_765 ?
N2 Cu1 N1 108.3(3) . 2_765 ?
N5 Cu1 N4 102.9(3) . 2_675 ?
N2 Cu1 N4 102.7(3) . 2_675 ?
N1 Cu1 N4 112.6(3) 2_765 2_675 ?
C65 Cu2 N3 157.3(5) 1_546 . ?
C65 Cu2 O5 103.3(4) 1_546 . ?
N3 Cu2 O5 98.1(3) . . ?
C6 C1 C2 122.3(7) . . ?
C6 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 120.0(7) . . ?
C1 C2 S1 116.8(6) . . ?
C3 C2 S1 122.3(6) . . ?
O1 C3 C4 124.1(7) . . ?
O1 C3 C2 118.8(6) . . ?
C4 C3 C2 117.1(7) . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 S4 115.5(5) . . ?
C3 C4 S4 122.4(6) . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 116.3(7) . . ?
C1 C6 C7 121.2(7) . . ?
C5 C6 C7 122.5(7) . . ?
C10 C7 C6 113.6(7) . . ?
C10 C7 C8 107.7(11) . . ?
C6 C7 C8 109.4(8) . . ?
C10 C7 C9 110.0(10) . . ?
C6 C7 C9 110.3(7) . . ?
C8 C7 C9 105.4(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C16 121.2(7) . . ?
C12 C11 H11 119.4 . . ?
C16 C11 H11 119.4 . . ?
C11 C12 C13 120.6(7) . . ?
C11 C12 S1 115.0(5) . . ?
C13 C12 S1 123.7(6) . . ?
O2 C13 C14 120.9(7) . . ?
O2 C13 C12 120.4(7) . . ?
C14 C13 C12 118.7(7) . . ?
C15 C14 C13 120.9(7) . . ?
C15 C14 S2 115.1(6) . . ?
C13 C14 S2 123.5(6) . . ?
C14 C15 C16 120.9(8) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 117.7(7) . . ?
C11 C16 C17 122.1(7) . . ?
C15 C16 C17 120.2(8) . . ?
C20 C17 C18 91.4(13) . . ?
C20 C17 C19 108.4(12) . . ?
C18 C17 C19 120.2(13) . . ?
C20 C17 C16 109.0(8) . . ?
C18 C17 C16 115.1(11) . . ?
C19 C17 C16 110.5(8) . . ?
C20 C17 C18' 125.5(14) . . ?
C19 C17 C18' 92.5(13) . . ?
C16 C17 C18' 109.4(11) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 121.3(8) . . ?
C22 C21 H21 119.3 . . ?
C26 C21 H21 119.3 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C23 O3 120.4(7) . . ?
C22 C23 C24 119.2(7) . . ?
O3 C23 C24 120.4(7) . . ?
C23 C24 C25 120.5(7) . . ?
C23 C24 S3 123.1(6) . . ?
C25 C24 S3 115.3(6) . . ?
C26 C25 C24 121.0(8) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C21 118.0(7) . . ?
C25 C26 C27 120.8(8) . . ?
C21 C26 C27 121.1(8) . . ?
C28 C27 C30 103.3(11) . . ?
C28 C27 C29 100.9(12) . . ?
C30 C27 C29 118.8(11) . . ?
C28 C27 C29' 132.1(16) . . ?
C30 C27 C29' 92.3(15) . . ?
C28 C27 C26 111.1(9) . . ?
C30 C27 C26 112.1(8) . . ?
C29 C27 C26 109.8(9) . . ?
C29' C27 C26 103.8(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 121.1(7) . . ?
C36 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 119.9(7) . . ?
C33 C32 S3 122.6(6) . . ?
C31 C32 S3 117.1(6) . . ?
C34 C33 O4 121.3(6) . . ?
C34 C33 C32 118.7(6) . . ?
O4 C33 C32 119.9(6) . . ?
C35 C34 C33 120.3(7) . . ?
C35 C34 S4 117.6(6) . . ?
C33 C34 S4 121.4(6) . . ?
C34 C35 C36 123.0(7) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C31 116.5(7) . . ?
C35 C36 C37 123.1(7) . . ?
C31 C36 C37 120.4(7) . . ?
C39' C37 C38' 115.9(18) . . ?
C40 C37 C36 114.2(12) . . ?
C39' C37 C36 110.1(11) . . ?
C38' C37 C36 114.0(12) . . ?
C40 C37 C38 114.7(15) . . ?
C36 C37 C38 110.7(10) . . ?
C40 C37 C39 106.8(15) . . ?
C36 C37 C39 106.4(10) . . ?
C38 C37 C39 102.9(12) . . ?
C39' C37 C40' 101.4(15) . . ?
C38' C37 C40' 105.2(16) . . ?
C36 C37 C40' 109.1(10) . . ?
O1 C41 C42 112.4(7) . . ?
O1 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
O1 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
O2 C47 C48 108.8(7) . . ?
O2 C47 H47A 109.9 . . ?
C48 C47 H47A 109.9 . . ?
O2 C47 H47B 109.9 . . ?
C48 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 S2 125.1(6) . . ?
C21 C22 S2 114.4(6) . . ?
C49 C48 C52 118.4(7) . . ?
C49 C48 C47 124.4(7) . . ?
C52 C48 C47 117.2(7) . . ?
C48 C49 C50 118.6(8) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C51 C50 C49 119.0(8) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
N2 C51 C50 124.9(8) . . ?
N2 C51 H51 117.6 . . ?
C50 C51 H51 117.6 . . ?
N2 C52 C48 123.7(8) . . ?
N2 C52 H52 118.2 . . ?
C48 C52 H52 118.2 . . ?
O3 C53 C54 108.5(7) . . ?
O3 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
O3 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C58 C54 C55 118.7(8) . . ?
C58 C54 C53 118.7(8) . . ?
C55 C54 C53 122.6(8) . . ?
C56 C55 C54 118.0(9) . . ?
C56 C55 H55 121.0 . . ?
C54 C55 H55 121.0 . . ?
C57 C56 C55 120.4(10) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 N3 123.7(9) . . ?
C56 C57 H57 118.1 . . ?
N3 C57 H57 118.1 . . ?
N3 C58 C54 122.6(10) . . ?
N3 C58 H58 118.7 . . ?
C54 C58 H58 118.7 . . ?
C60 C59 O4 109.8(7) . . ?
C60 C59 H59A 109.7 . . ?
O4 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
O4 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C61 C60 C64 116.6(8) . . ?
C61 C60 C59 122.5(8) . . ?
C64 C60 C59 120.7(8) . . ?
C62 C61 C60 120.1(8) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C63 C62 C61 119.4(9) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 N4 123.0(8) . . ?
C62 C63 H63 118.5 . . ?
N4 C63 H63 118.5 . . ?
N4 C64 C60 124.3(9) . . ?
N4 C64 H64 117.9 . . ?
C60 C64 H64 117.9 . . ?
C51 N2 C52 115.5(7) . . ?
C51 N2 Cu1 123.7(6) . . ?
C52 N2 Cu1 120.4(6) . . ?
C57 N3 C58 116.4(9) . . ?
C57 N3 Cu2 123.9(7) . . ?
C58 N3 Cu2 119.5(8) . . ?
C64 N4 C63 116.5(8) . . ?
C64 N4 Cu1 119.7(6) . 2_675 ?
C63 N4 Cu1 123.7(5) . 2_675 ?
C3 O1 C41 114.1(6) . . ?
C13 O2 C47 113.1(6) . . ?
C23 O3 C53 113.1(6) . . ?
C33 O4 C59 108.5(5) . . ?
C2 S1 C12 108.4(3) . . ?
C14 S2 C22 110.5(4) . . ?
C32 S3 C24 107.8(3) . . ?
C34 S4 C4 106.5(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C46 C42 C43 116.9(9) . . ?
C46 C42 C41 120.3(9) . . ?
C43 C42 C41 122.8(9) . . ?
C44 C43 C42 119.7(10) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
N1 C46 C42 123.9(9) . . ?
N1 C46 H46 118.1 . . ?
C42 C46 H46 118.1 . . ?
N1 C45 C44 123.7(10) . . ?
N1 C45 H45 118.2 . . ?
C44 C45 H45 118.2 . . ?
C43 C44 C45 118.1(10) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C45 N1 C46 117.6(9) . . ?
C45 N1 Cu1 124.8(7) . 2_765 ?
C46 N1 Cu1 117.3(7) . 2_765 ?
C65 N5 Cu1 150.4(10) . . ?
N5 C65 Cu2 169.4(12) . 1_564 ?
C66 O5 Cu2 87.5(5) . . ?
O5 C66 H66A 109.5 . . ?
O5 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O5 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0(12) . . . . ?
C6 C1 C2 S1 170.0(6) . . . . ?
C1 C2 C3 O1 174.3(7) . . . . ?
S1 C2 C3 O1 4.9(10) . . . . ?
C1 C2 C3 C4 -7.4(11) . . . . ?
S1 C2 C3 C4 -176.8(6) . . . . ?
O1 C3 C4 C5 -171.9(7) . . . . ?
C2 C3 C4 C5 9.9(11) . . . . ?
O1 C3 C4 S4 -1.5(11) . . . . ?
C2 C3 C4 S4 -179.7(6) . . . . ?
C3 C4 C5 C6 -5.1(12) . . . . ?
S4 C4 C5 C6 -176.1(6) . . . . ?
C2 C1 C6 C5 5.0(12) . . . . ?
C2 C1 C6 C7 -175.6(8) . . . . ?
C4 C5 C6 C1 -2.6(11) . . . . ?
C4 C5 C6 C7 178.0(7) . . . . ?
C1 C6 C7 C10 170.9(11) . . . . ?
C5 C6 C7 C10 -9.8(14) . . . . ?
C1 C6 C7 C8 -68.7(11) . . . . ?
C5 C6 C7 C8 110.7(10) . . . . ?
C1 C6 C7 C9 46.8(12) . . . . ?
C5 C6 C7 C9 -133.8(9) . . . . ?
C16 C11 C12 C13 -1.1(12) . . . . ?
C16 C11 C12 S1 169.1(6) . . . . ?
C11 C12 C13 O2 179.9(7) . . . . ?
S1 C12 C13 O2 10.6(10) . . . . ?
C11 C12 C13 C14 -0.4(11) . . . . ?
S1 C12 C13 C14 -169.8(6) . . . . ?
O2 C13 C14 C15 179.8(7) . . . . ?
C12 C13 C14 C15 0.2(11) . . . . ?
O2 C13 C14 S2 -9.5(10) . . . . ?
C12 C13 C14 S2 170.9(6) . . . . ?
C13 C14 C15 C16 1.6(12) . . . . ?
S2 C14 C15 C16 -169.8(6) . . . . ?
C12 C11 C16 C15 2.8(12) . . . . ?
C12 C11 C16 C17 -174.7(8) . . . . ?
C14 C15 C16 C11 -3.0(12) . . . . ?
C14 C15 C16 C17 174.5(7) . . . . ?
C11 C16 C17 C20 73.9(13) . . . . ?
C15 C16 C17 C20 -103.5(12) . . . . ?
C11 C16 C17 C18 174.9(13) . . . . ?
C15 C16 C17 C18 -2.6(16) . . . . ?
C11 C16 C17 C19 -45.0(13) . . . . ?
C15 C16 C17 C19 137.5(11) . . . . ?
C11 C16 C17 C18' -145.5(13) . . . . ?
C15 C16 C17 C18' 37.1(15) . . . . ?
C22 C23 C24 C25 -1.2(12) . . . . ?
O3 C23 C24 C25 -178.6(7) . . . . ?
C22 C23 C24 S3 -168.8(6) . . . . ?
O3 C23 C24 S3 13.8(11) . . . . ?
C23 C24 C25 C26 0.0(12) . . . . ?
S3 C24 C25 C26 168.5(6) . . . . ?
C24 C25 C26 C21 1.0(12) . . . . ?
C24 C25 C26 C27 -176.7(8) . . . . ?
C22 C21 C26 C25 -0.8(12) . . . . ?
C22 C21 C26 C27 176.9(8) . . . . ?
C25 C26 C27 C28 -57.1(13) . . . . ?
C21 C26 C27 C28 125.3(12) . . . . ?
C25 C26 C27 C30 -172.1(10) . . . . ?
C21 C26 C27 C30 10.2(13) . . . . ?
C25 C26 C27 C29 53.6(13) . . . . ?
C21 C26 C27 C29 -124.1(11) . . . . ?
C25 C26 C27 C29' 89.5(16) . . . . ?
C21 C26 C27 C29' -88.1(16) . . . . ?
C36 C31 C32 C33 -1.1(12) . . . . ?
C36 C31 C32 S3 171.8(6) . . . . ?
C31 C32 C33 C34 -4.5(11) . . . . ?
S3 C32 C33 C34 -177.1(5) . . . . ?
C31 C32 C33 O4 173.1(7) . . . . ?
S3 C32 C33 O4 0.5(10) . . . . ?
O4 C33 C34 C35 -172.8(6) . . . . ?
C32 C33 C34 C35 4.8(11) . . . . ?
O4 C33 C34 S4 -2.6(9) . . . . ?
C32 C33 C34 S4 175.0(5) . . . . ?
C33 C34 C35 C36 0.7(12) . . . . ?
S4 C34 C35 C36 -169.9(6) . . . . ?
C34 C35 C36 C31 -6.2(12) . . . . ?
C34 C35 C36 C37 173.9(8) . . . . ?
C32 C31 C36 C35 6.3(12) . . . . ?
C32 C31 C36 C37 -173.8(8) . . . . ?
C35 C36 C37 C40 -8.8(18) . . . . ?
C31 C36 C37 C40 171.3(15) . . . . ?
C35 C36 C37 C39' -69.7(18) . . . . ?
C31 C36 C37 C39' 110.4(16) . . . . ?
C35 C36 C37 C38' 158.1(16) . . . . ?
C31 C36 C37 C38' -21.8(19) . . . . ?
C35 C36 C37 C38 122.5(12) . . . . ?
C31 C36 C37 C38 -57.4(14) . . . . ?
C35 C36 C37 C39 -126.4(12) . . . . ?
C31 C36 C37 C39 53.8(13) . . . . ?
C35 C36 C37 C40' 40.8(15) . . . . ?
C31 C36 C37 C40' -139.1(12) . . . . ?
O3 C23 C22 C21 178.8(7) . . . . ?
C24 C23 C22 C21 1.4(12) . . . . ?
O3 C23 C22 S2 -10.2(11) . . . . ?
C24 C23 C22 S2 172.4(6) . . . . ?
C26 C21 C22 C23 -0.3(13) . . . . ?
C26 C21 C22 S2 -172.3(7) . . . . ?
O2 C47 C48 C49 4.2(12) . . . . ?
O2 C47 C48 C52 -175.4(7) . . . . ?
C52 C48 C49 C50 -0.9(13) . . . . ?
C47 C48 C49 C50 179.5(9) . . . . ?
C48 C49 C50 C51 0.3(15) . . . . ?
C49 C50 C51 N2 1.3(16) . . . . ?
C49 C48 C52 N2 0.0(13) . . . . ?
C47 C48 C52 N2 179.6(8) . . . . ?
O3 C53 C54 C58 -175.4(8) . . . . ?
O3 C53 C54 C55 7.5(13) . . . . ?
C58 C54 C55 C56 0.0(14) . . . . ?
C53 C54 C55 C56 177.2(10) . . . . ?
C54 C55 C56 C57 4.3(17) . . . . ?
C55 C56 C57 N3 -5.5(19) . . . . ?
C55 C54 C58 N3 -3.5(15) . . . . ?
C53 C54 C58 N3 179.2(9) . . . . ?
O4 C59 C60 C61 69.2(12) . . . . ?
O4 C59 C60 C64 -116.1(9) . . . . ?
C64 C60 C61 C62 -2.5(14) . . . . ?
C59 C60 C61 C62 172.4(9) . . . . ?
C60 C61 C62 C63 0.8(16) . . . . ?
C61 C62 C63 N4 2.3(16) . . . . ?
C61 C60 C64 N4 1.3(14) . . . . ?
C59 C60 C64 N4 -173.7(9) . . . . ?
C50 C51 N2 C52 -2.1(14) . . . . ?
C50 C51 N2 Cu1 -175.1(8) . . . . ?
C48 C52 N2 C51 1.4(13) . . . . ?
C48 C52 N2 Cu1 174.7(7) . . . . ?
C56 C57 N3 C58 2.0(17) . . . . ?
C56 C57 N3 Cu2 177.4(9) . . . . ?
C54 C58 N3 C57 2.6(15) . . . . ?
C54 C58 N3 Cu2 -173.1(7) . . . . ?
C60 C64 N4 C63 1.6(14) . . . . ?
C60 C64 N4 Cu1 -176.3(7) . . . 2_675 ?
C62 C63 N4 C64 -3.5(14) . . . . ?
C62 C63 N4 Cu1 174.3(8) . . . 2_675 ?
C4 C3 O1 C41 70.9(9) . . . . ?
C2 C3 O1 C41 -111.0(8) . . . . ?
C42 C41 O1 C3 49.2(10) . . . . ?
C14 C13 O2 C47 90.9(9) . . . . ?
C12 C13 O2 C47 -89.5(9) . . . . ?
C48 C47 O2 C13 -170.7(7) . . . . ?
C22 C23 O3 C53 87.1(9) . . . . ?
C24 C23 O3 C53 -95.5(9) . . . . ?
C54 C53 O3 C23 -174.3(7) . . . . ?
C34 C33 O4 C59 90.8(8) . . . . ?
C32 C33 O4 C59 -86.7(9) . . . . ?
C60 C59 O4 C33 178.7(7) . . . . ?
C1 C2 S1 C12 130.1(6) . . . . ?
C3 C2 S1 C12 -60.2(7) . . . . ?
C11 C12 S1 C2 144.2(6) . . . . ?
C13 C12 S1 C2 -45.9(8) . . . . ?
C15 C14 S2 C22 -139.7(6) . . . . ?
C13 C14 S2 C22 49.2(8) . . . . ?
C23 C22 S2 C14 42.7(8) . . . . ?
C21 C22 S2 C14 -145.9(6) . . . . ?
C33 C32 S3 C24 -60.0(8) . . . . ?
C31 C32 S3 C24 127.3(6) . . . . ?
C23 C24 S3 C32 -45.9(8) . . . . ?
C25 C24 S3 C32 145.9(6) . . . . ?
C35 C34 S4 C4 -125.1(6) . . . . ?
C33 C34 S4 C4 64.4(6) . . . . ?
C5 C4 S4 C34 -136.9(6) . . . . ?
C3 C4 S4 C34 52.2(7) . . . . ?
O1 C41 C42 C46 80.2(10) . . . . ?
O1 C41 C42 C43 -101.3(11) . . . . ?
C46 C42 C43 C44 -2.8(16) . . . . ?
C41 C42 C43 C44 178.6(10) . . . . ?
C43 C42 C46 N1 4.3(14) . . . . ?
C41 C42 C46 N1 -177.1(8) . . . . ?
C42 C43 C44 C45 1.2(18) . . . . ?
N1 C45 C44 C43 -0.9(19) . . . . ?
C44 C45 N1 C46 2.2(16) . . . . ?
C44 C45 N1 Cu1 -171.7(9) . . . 2_765 ?
C42 C46 N1 C45 -4.0(14) . . . . ?
C42 C46 N1 Cu1 170.4(7) . . . 2_765 ?
Cu1 N5 C65 Cu2 2(7) . . . 1_564 ?

_refine_diff_density_max         1.281
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.117


####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1943378'
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2019-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H68 Br3 Cu3 N4 O4 S4'
_chemical_formula_sum            'C64 H68 Br3 Cu3 N4 O4 S4'
_chemical_formula_weight         1515.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   10.9843(7)
_cell_length_b                   16.0778(11)
_cell_length_c                   19.4622(10)
_cell_angle_alpha                108.212(5)
_cell_angle_beta                 91.375(4)
_cell_angle_gamma                99.797(5)
_cell_volume                     3206.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5180
_cell_measurement_theta_min      3.7680
_cell_measurement_theta_max      25.5070

_exptl_crystal_description       Strip
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.035
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20591
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.253
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11234
_reflns_number_gt                7683
_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 FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR 
and goodness of fit S are based on F², conventional R-factors R are 
based on F, with F set to zero for negative F². The threshold expression 
of F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and 
is not relevant to the choice of reflections for refinement.  R-factors 
based on F² are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+2.2683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11234
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34297(7) -0.24181(5) -0.14830(4) 0.0501(2) Uani 1 1 d . . . . .
Cu2 Cu 0.66796(7) -0.67132(5) 0.37402(4) 0.0555(2) Uani 1 1 d . . . . .
Cu3 Cu 0.83596(7) -0.69644(6) 0.26690(4) 0.0594(2) Uani 1 1 d . . . . .
Br1 Br 0.14078(5) -0.35381(5) -0.17031(3) 0.05496(19) Uani 1 1 d . . . . .
Br2 Br 0.86600(5) -0.74071(4) 0.36526(3) 0.05013(17) Uani 1 1 d . . . . .
Br3 Br 0.54403(5) -0.72653(4) 0.25718(3) 0.04520(16) Uani 1 1 d . . . . .
C1 C 0.7316(4) -0.0956(3) 0.3286(2) 0.0267(11) Uani 1 1 d . . . . .
C2 C 0.6626(4) -0.0618(3) 0.3871(2) 0.0261(11) Uani 1 1 d . . . . .
C3 C 0.6930(4) -0.0679(3) 0.4541(2) 0.0305(11) Uani 1 1 d . . . . .
H3 H 0.645305 -0.045514 0.491981 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7923(4) -0.1063(3) 0.4680(2) 0.0294(11) Uani 1 1 d . . . . .
C5 C 0.8525(4) -0.1453(3) 0.4072(2) 0.0278(11) Uani 1 1 d . . . . .
H5 H 0.914820 -0.175694 0.412986 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8244(4) -0.1411(3) 0.3390(2) 0.0241(10) Uani 1 1 d . . . . .
C7 C 0.8301(5) -0.1032(4) 0.5440(3) 0.0378(13) Uani 1 1 d . . . . .
C8 C 0.8400(5) -0.0089(4) 0.5960(3) 0.0521(16) Uani 1 1 d . . . . .
H8A H 0.864089 -0.007359 0.644232 0.078 Uiso 1 1 calc R U . . .
H8B H 0.901051 0.030987 0.581267 0.078 Uiso 1 1 calc R U . . .
H8C H 0.761173 0.009136 0.595449 0.078 Uiso 1 1 calc R U . . .
C9 C 0.7319(7) -0.1652(5) 0.5678(4) 0.095(3) Uani 1 1 d . . . . .
H9A H 0.755449 -0.163456 0.616150 0.143 Uiso 1 1 calc R U . . .
H9B H 0.653642 -0.146333 0.567046 0.143 Uiso 1 1 calc R U . . .
H9C H 0.724562 -0.224979 0.535283 0.143 Uiso 1 1 calc R U . . .
C10 C 0.9582(7) -0.1270(6) 0.5493(4) 0.090(3) Uani 1 1 d . . . . .
H10A H 0.979185 -0.124290 0.598210 0.135 Uiso 1 1 calc R U . . .
H10B H 0.957273 -0.186186 0.517118 0.135 Uiso 1 1 calc R U . . .
H10C H 1.018685 -0.085469 0.535847 0.135 Uiso 1 1 calc R U . . .
C11 C 0.3857(4) -0.1469(3) 0.2976(2) 0.0274(11) Uani 1 1 d . . . . .
C12 C 0.4410(4) -0.0594(3) 0.3074(2) 0.0267(11) Uani 1 1 d . . . . .
C13 C 0.4002(4) -0.0129(3) 0.2653(3) 0.0278(11) Uani 1 1 d . . . . .
H13 H 0.439500 0.045487 0.272361 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3013(4) -0.0519(3) 0.2123(2) 0.0256(11) Uani 1 1 d . . . . .
C15 C 0.2482(4) -0.1394(3) 0.2023(3) 0.0318(12) Uani 1 1 d . . . . .
H15 H 0.183532 -0.167411 0.166437 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2883(4) -0.1871(3) 0.2443(3) 0.0297(11) Uani 1 1 d . . . . .
C17 C 0.2523(4) 0.0027(3) 0.1689(3) 0.0308(11) Uani 1 1 d . . . . .
C18 C 0.1558(5) -0.0564(4) 0.1082(3) 0.0529(16) Uani 1 1 d . . . . .
H18A H 0.191994 -0.102609 0.076183 0.079 Uiso 1 1 calc R U . . .
H18B H 0.086886 -0.082783 0.128704 0.079 Uiso 1 1 calc R U . . .
H18C H 0.127576 -0.021201 0.081585 0.079 Uiso 1 1 calc R U . . .
C19 C 0.1945(6) 0.0753(5) 0.2191(3) 0.070(2) Uani 1 1 d . . . . .
H19A H 0.255050 0.112785 0.257509 0.105 Uiso 1 1 calc R U . . .
H19B H 0.166245 0.110360 0.192358 0.105 Uiso 1 1 calc R U . . .
H19C H 0.125555 0.048778 0.239477 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3570(5) 0.0451(4) 0.1327(3) 0.0575(17) Uani 1 1 d . . . . .
H20A H 0.393832 -0.000755 0.100751 0.086 Uiso 1 1 calc R U . . .
H20B H 0.323871 0.077831 0.105387 0.086 Uiso 1 1 calc R U . . .
H20C H 0.418764 0.084877 0.169334 0.086 Uiso 1 1 calc R U . . .
C21 C 0.3925(4) -0.3842(3) 0.1978(2) 0.0282(11) Uani 1 1 d . . . . .
C22 C 0.2882(4) -0.3710(3) 0.2360(3) 0.0298(11) Uani 1 1 d . . . . .
C23 C 0.2410(4) -0.4286(3) 0.2729(3) 0.0296(11) Uani 1 1 d . . . . .
H23 H 0.171198 -0.418787 0.298200 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2941(4) -0.5000(3) 0.2734(2) 0.0259(11) Uani 1 1 d . . . . .
C25 C 0.4016(4) -0.5105(3) 0.2372(2) 0.0275(11) Uani 1 1 d . . . . .
H25 H 0.441364 -0.556742 0.238438 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4509(4) -0.4538(3) 0.1995(3) 0.0274(11) Uani 1 1 d . . . . .
C27 C 0.2375(4) -0.5670(3) 0.3102(2) 0.0277(11) Uani 1 1 d . . . . .
C28 C 0.1225(4) -0.5407(4) 0.3483(3) 0.0426(14) Uani 1 1 d . . . . .
H28A H 0.144905 -0.482763 0.384106 0.064 Uiso 1 1 calc R U . . .
H28B H 0.060595 -0.539462 0.313211 0.064 Uiso 1 1 calc R U . . .
H28C H 0.090188 -0.583487 0.371527 0.064 Uiso 1 1 calc R U . . .
C29 C 0.1989(5) -0.6591(4) 0.2539(3) 0.0420(13) Uani 1 1 d . . . . .
H29A H 0.269640 -0.676803 0.229377 0.063 Uiso 1 1 calc R U . . .
H29B H 0.166115 -0.701232 0.277595 0.063 Uiso 1 1 calc R U . . .
H29C H 0.136523 -0.657207 0.219278 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3316(5) -0.5729(4) 0.3674(3) 0.0418(14) Uani 1 1 d . . . . .
H30A H 0.356826 -0.515356 0.403328 0.063 Uiso 1 1 calc R U . . .
H30B H 0.293969 -0.614759 0.390265 0.063 Uiso 1 1 calc R U . . .
H30C H 0.402651 -0.592451 0.344364 0.063 Uiso 1 1 calc R U . . .
C31 C 0.7438(4) -0.3306(3) 0.2038(2) 0.0272(11) Uani 1 1 d . . . . .
C32 C 0.6736(4) -0.3905(3) 0.1419(3) 0.0291(11) Uani 1 1 d . . . . .
C33 C 0.6960(4) -0.3835(3) 0.0739(3) 0.0370(13) Uani 1 1 d . . . . .
H33 H 0.648945 -0.424311 0.033242 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7878(4) -0.3167(4) 0.0651(3) 0.0345(12) Uani 1 1 d . . . . .
C35 C 0.8489(4) -0.2538(3) 0.1274(3) 0.0317(12) Uani 1 1 d . . . . .
H35 H 0.906794 -0.206545 0.123125 0.038 Uiso 1 1 calc R U . . .
C36 C 0.8268(4) -0.2585(3) 0.1966(2) 0.0255(11) Uani 1 1 d . . . . .
C37 C 0.8203(5) -0.3175(4) -0.0114(3) 0.0508(16) Uani 1 1 d . . . . .
C38 C 0.8461(9) -0.4054(6) -0.0542(4) 0.118(4) Uani 1 1 d . . . . .
H38A H 0.779634 -0.451390 -0.051764 0.177 Uiso 1 1 calc R U . . .
H38B H 0.853181 -0.407873 -0.103800 0.177 Uiso 1 1 calc R U . . .
H38C H 0.922338 -0.414101 -0.034683 0.177 Uiso 1 1 calc R U . . .
C39 C 0.9179(8) -0.2432(6) -0.0123(4) 0.131(5) Uani 1 1 d . . . . .
H39A H 0.896511 -0.187964 0.016194 0.197 Uiso 1 1 calc R U . . .
H39B H 0.995089 -0.249711 0.007784 0.197 Uiso 1 1 calc R U . . .
H39C H 0.925933 -0.243483 -0.061333 0.197 Uiso 1 1 calc R U . . .
C40 C 0.7029(8) -0.3085(9) -0.0532(4) 0.136(5) Uani 1 1 d . . . . .
H40A H 0.635869 -0.355826 -0.054269 0.205 Uiso 1 1 calc R U . . .
H40B H 0.679970 -0.252131 -0.029199 0.205 Uiso 1 1 calc R U . . .
H40C H 0.720688 -0.311918 -0.102015 0.205 Uiso 1 1 calc R U . . .
C41 C 0.3829(5) -0.3531(4) 0.0875(3) 0.0443(14) Uani 1 1 d . . . . .
H41A H 0.293360 -0.364961 0.087568 0.053 Uiso 1 1 calc R U . . .
H41B H 0.408508 -0.407044 0.057996 0.053 Uiso 1 1 calc R U . . .
C42 C 0.4223(4) -0.2797(3) 0.0566(3) 0.0334(12) Uani 1 1 d . . . . .
C43 C 0.4985(5) -0.2007(4) 0.0952(3) 0.0440(14) Uani 1 1 d . . . . .
H43 H 0.529034 -0.191023 0.142587 0.053 Uiso 1 1 calc R U . . .
C44 C 0.5290(5) -0.1362(4) 0.0627(3) 0.0499(15) Uani 1 1 d . . . . .
H44 H 0.579859 -0.082177 0.088081 0.060 Uiso 1 1 calc R U . . .
C45 C 0.4838(5) -0.1520(4) -0.0074(3) 0.0468(15) Uani 1 1 d . . . . .
H45 H 0.505676 -0.107770 -0.028645 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3805(5) -0.2904(4) -0.0138(3) 0.0376(13) Uani 1 1 d . . . . .
H46 H 0.328995 -0.343769 -0.040100 0.045 Uiso 1 1 calc R U . . .
C47 C 0.8359(5) -0.3965(4) 0.2746(3) 0.0425(14) Uani 1 1 d . . . . .
H47A H 0.916506 -0.359301 0.277383 0.051 Uiso 1 1 calc R U . . .
H47B H 0.828596 -0.448279 0.231480 0.051 Uiso 1 1 calc R U . . .
C48 C 0.8259(5) -0.4257(4) 0.3402(3) 0.0366(12) Uani 1 1 d . . . . .
C49 C 0.9004(5) -0.3804(4) 0.4033(3) 0.0522(15) Uani 1 1 d . . . . .
H49 H 0.954388 -0.327647 0.407090 0.063 Uiso 1 1 calc R U . . .
C50 C 0.8949(6) -0.4131(5) 0.4608(3) 0.0638(18) Uani 1 1 d . . . . .
H50 H 0.942957 -0.382416 0.504173 0.077 Uiso 1 1 calc R U . . .
C51 C 0.8167(6) -0.4921(4) 0.4522(3) 0.0518(15) Uani 1 1 d . . . . .
H51 H 0.814713 -0.515328 0.490472 0.062 Uiso 1 1 calc R U . . .
C52 C 0.7483(5) -0.5030(4) 0.3371(3) 0.0385(13) Uani 1 1 d . . . . .
H52 H 0.696673 -0.533153 0.294958 0.046 Uiso 1 1 calc R U . . .
C53 C 0.3660(5) -0.1911(4) 0.4025(3) 0.0488(15) Uani 1 1 d . . . . .
H53A H 0.277225 -0.209861 0.390524 0.059 Uiso 1 1 calc R U . . .
H53B H 0.381858 -0.130689 0.436103 0.059 Uiso 1 1 calc R U . . .
C54 C 0.4141(4) -0.2522(3) 0.4364(3) 0.0328(12) Uani 1 1 d . . . . .
C55 C 0.5015(5) -0.3013(4) 0.4076(3) 0.0396(13) Uani 1 1 d . . . . .
H55 H 0.534646 -0.297977 0.364810 0.047 Uiso 1 1 calc R U . . .
C56 C 0.5397(5) -0.3552(4) 0.4423(3) 0.0425(14) Uani 1 1 d . . . . .
H56 H 0.599680 -0.388578 0.423455 0.051 Uiso 1 1 calc R U . . .
C57 C 0.4891(5) -0.3602(4) 0.5053(3) 0.0412(13) Uani 1 1 d . . . . .
H57 H 0.514240 -0.398544 0.527668 0.049 Uiso 1 1 calc R U . . .
C58 C 0.3693(5) -0.2594(4) 0.5009(3) 0.0393(13) Uani 1 1 d . . . . .
H58 H 0.310799 -0.225368 0.521235 0.047 Uiso 1 1 calc R U . . .
C59 C 0.7908(5) 0.0065(4) 0.2700(3) 0.0425(14) Uani 1 1 d . . . . .
H59A H 0.876948 0.004807 0.280562 0.051 Uiso 1 1 calc R U . . .
H59B H 0.766746 0.053111 0.309585 0.051 Uiso 1 1 calc R U . . .
C60 C 0.7773(4) 0.0271(4) 0.2014(3) 0.0363(13) Uani 1 1 d . . . . .
C61 C 0.8371(5) -0.0122(4) 0.1423(3) 0.0542(16) Uani 1 1 d . . . . .
H61 H 0.881118 -0.056529 0.143158 0.065 Uiso 1 1 calc R U . . .
C62 C 0.8317(6) 0.0141(5) 0.0819(4) 0.067(2) Uani 1 1 d . . . . .
H62 H 0.870235 -0.013248 0.041002 0.080 Uiso 1 1 calc R U . . .
C63 C 0.7696(6) 0.0805(4) 0.0823(3) 0.0555(17) Uani 1 1 d . . . . .
H63 H 0.768728 0.099396 0.041736 0.067 Uiso 1 1 calc R U . . .
C64 C 0.7146(4) 0.0912(3) 0.1963(3) 0.0343(12) Uani 1 1 d . . . . .
H64 H 0.672085 0.117321 0.235668 0.041 Uiso 1 1 calc R U . . .
N1 N 0.4102(4) -0.2279(3) -0.0466(2) 0.0404(11) Uani 1 1 d . . . . .
N2 N 0.7426(4) -0.5381(3) 0.3916(2) 0.0429(11) Uani 1 1 d . . . . .
N3 N 0.7098(4) 0.1194(3) 0.1388(2) 0.0452(12) Uani 1 1 d . . . . .
N4 N 0.4050(4) -0.3118(3) 0.5354(2) 0.0392(11) Uani 1 1 d . . . . .
O1 O 0.4381(3) -0.3277(2) 0.15960(17) 0.0332(8) Uani 1 1 d . . . . .
O2 O 0.7388(3) -0.3467(2) 0.26937(16) 0.0301(8) Uani 1 1 d . . . . .
O3 O 0.7142(3) -0.0786(2) 0.26442(16) 0.0289(7) Uani 1 1 d . . . . .
O4 O 0.4274(3) -0.1941(2) 0.33846(17) 0.0337(8) Uani 1 1 d . . . . .
S1 S 0.92402(10) -0.17924(9) 0.27022(6) 0.0302(3) Uani 1 1 d . . . . .
S2 S 0.55073(11) 0.00391(9) 0.38197(7) 0.0379(3) Uani 1 1 d . . . . .
S3 S 0.19444(11) -0.29295(10) 0.23118(9) 0.0453(4) Uani 1 1 d . . . . .
S4 S 0.57171(12) -0.48758(9) 0.14472(8) 0.0407(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.027(4) . ?
Cu1 N3 2.100(5) 2_655 ?
Cu1 Br3 2.4409(9) 2_645 ?
Cu1 Br1 2.5435(10) . ?
Cu1 Cu3 2.8040(10) 2_645 ?
Cu2 N4 2.028(4) 2_646 ?
Cu2 N2 2.076(5) . ?
Cu2 Br3 2.4475(9) . ?
Cu2 Br2 2.5943(10) . ?
Cu2 Cu3 2.7977(11) . ?
Cu3 Br1 2.2703(9) 2_645 ?
Cu3 Br2 2.2761(9) . ?
C1 O3 1.376(5) . ?
C1 C6 1.397(6) . ?
C1 C2 1.400(6) . ?
C2 C3 1.375(6) . ?
C2 S2 1.772(5) . ?
C3 C4 1.402(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(6) . ?
C4 C7 1.510(6) . ?
C5 C6 1.381(6) . ?
C5 H5 0.9300 . ?
C6 S1 1.775(4) . ?
C7 C8 1.521(8) . ?
C7 C9 1.524(8) . ?
C7 C10 1.529(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O4 1.378(5) . ?
C11 C12 1.386(7) . ?
C11 C16 1.390(6) . ?
C12 C13 1.382(6) . ?
C12 S2 1.781(5) . ?
C13 C14 1.396(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(7) . ?
C14 C17 1.541(6) . ?
C15 C16 1.393(6) . ?
C15 H15 0.9300 . ?
C16 S3 1.773(5) . ?
C17 C19 1.514(8) . ?
C17 C18 1.521(7) . ?
C17 C20 1.535(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O1 1.383(5) . ?
C21 C22 1.392(6) . ?
C21 C26 1.389(7) . ?
C22 C23 1.384(6) . ?
C22 S3 1.775(5) . ?
C23 C24 1.376(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(6) . ?
C24 C27 1.528(6) . ?
C25 C26 1.390(6) . ?
C25 H25 0.9300 . ?
C26 S4 1.773(4) . ?
C27 C29 1.525(7) . ?
C27 C28 1.534(6) . ?
C27 C30 1.536(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O2 1.379(5) . ?
C31 C36 1.394(6) . ?
C31 C32 1.397(6) . ?
C32 C33 1.386(7) . ?
C32 S4 1.776(5) . ?
C33 C34 1.399(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(7) . ?
C34 C37 1.536(7) . ?
C35 C36 1.397(6) . ?
C35 H35 0.9300 . ?
C36 S1 1.772(5) . ?
C37 C39 1.466(8) . ?
C37 C38 1.478(10) . ?
C37 C40 1.560(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O1 1.421(6) . ?
C41 C42 1.492(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.375(7) . ?
C42 C46 1.383(7) . ?
C43 C44 1.374(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.371(7) . ?
C44 H44 0.9300 . ?
C45 N1 1.332(7) . ?
C45 H45 0.9300 . ?
C46 N1 1.351(6) . ?
C46 H46 0.9300 . ?
C47 O2 1.458(6) . ?
C47 C48 1.492(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C52 1.366(7) . ?
C48 C49 1.378(8) . ?
C49 C50 1.375(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.366(8) . ?
C50 H50 0.9300 . ?
C51 N2 1.345(7) . ?
C51 H51 0.9300 . ?
C52 N2 1.345(6) . ?
C52 H52 0.9300 . ?
C53 O4 1.422(6) . ?
C53 C54 1.499(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.367(7) . ?
C54 C58 1.389(7) . ?
C55 C56 1.363(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.378(7) . ?
C56 H56 0.9300 . ?
C57 N4 1.337(7) . ?
C57 H57 0.9300 . ?
C58 N4 1.330(6) . ?
C58 H58 0.9300 . ?
C59 O3 1.450(6) . ?
C59 C60 1.482(7) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C64 1.359(7) . ?
C60 C61 1.371(8) . ?
C61 C62 1.372(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.360(8) . ?
C62 H62 0.9300 . ?
C63 N3 1.334(7) . ?
C63 H63 0.9300 . ?
C64 N3 1.335(6) . ?
C64 H64 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 104.32(18) . 2_655 ?
N1 Cu1 Br3 126.36(12) . 2_645 ?
N3 Cu1 Br3 104.46(12) 2_655 2_645 ?
N1 Cu1 Br1 104.88(13) . . ?
N3 Cu1 Br1 105.18(13) 2_655 . ?
Br3 Cu1 Br1 109.82(3) 2_645 . ?
N1 Cu1 Cu3 154.56(13) . 2_645 ?
N3 Cu1 Cu3 82.45(13) 2_655 2_645 ?
Br3 Cu1 Cu3 73.53(3) 2_645 2_645 ?
Br1 Cu1 Cu3 49.95(2) . 2_645 ?
N4 Cu2 N2 110.67(18) 2_646 . ?
N4 Cu2 Br3 120.89(12) 2_646 . ?
N2 Cu2 Br3 107.17(12) . . ?
N4 Cu2 Br2 104.18(13) 2_646 . ?
N2 Cu2 Br2 101.62(13) . . ?
Br3 Cu2 Br2 110.66(4) . . ?
N4 Cu2 Cu3 153.67(13) 2_646 . ?
N2 Cu2 Cu3 82.24(12) . . ?
Br3 Cu2 Cu3 73.55(3) . . ?
Br2 Cu2 Cu3 49.76(2) . . ?
Br1 Cu3 Br2 165.47(4) 2_645 . ?
Br1 Cu3 Cu2 131.56(4) 2_645 . ?
Br2 Cu3 Cu2 60.47(3) . . ?
Br1 Cu3 Cu1 59.05(3) 2_645 2_645 ?
Br2 Cu3 Cu1 133.01(4) . 2_645 ?
Cu2 Cu3 Cu1 96.06(3) . 2_645 ?
Cu3 Br1 Cu1 70.99(3) 2_645 . ?
Cu3 Br2 Cu2 69.77(3) . . ?
Cu1 Br3 Cu2 116.86(3) 2_645 . ?
O3 C1 C6 121.0(4) . . ?
O3 C1 C2 120.5(4) . . ?
C6 C1 C2 118.3(4) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 S2 117.3(3) . . ?
C1 C2 S2 122.0(3) . . ?
C2 C3 C4 123.2(4) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 115.0(4) . . ?
C5 C4 C7 123.8(4) . . ?
C3 C4 C7 121.2(4) . . ?
C6 C5 C4 123.5(4) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 S1 118.1(3) . . ?
C1 C6 S1 121.5(3) . . ?
C4 C7 C8 109.9(4) . . ?
C4 C7 C9 109.1(4) . . ?
C8 C7 C9 108.7(5) . . ?
C4 C7 C10 111.8(4) . . ?
C8 C7 C10 106.0(5) . . ?
C9 C7 C10 111.3(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 C12 121.2(4) . . ?
O4 C11 C16 120.3(4) . . ?
C12 C11 C16 118.5(4) . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 S2 116.2(4) . . ?
C11 C12 S2 122.3(4) . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 117.3(4) . . ?
C15 C14 C17 122.1(4) . . ?
C13 C14 C17 120.6(4) . . ?
C14 C15 C16 122.0(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C15 119.9(4) . . ?
C11 C16 S3 124.9(4) . . ?
C15 C16 S3 114.7(4) . . ?
C19 C17 C18 109.2(5) . . ?
C19 C17 C20 109.3(5) . . ?
C18 C17 C20 106.7(4) . . ?
C19 C17 C14 109.5(4) . . ?
C18 C17 C14 111.0(4) . . ?
C20 C17 C14 111.1(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 120.1(4) . . ?
O1 C21 C26 120.8(4) . . ?
C22 C21 C26 119.2(4) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 S3 115.1(3) . . ?
C21 C22 S3 124.2(4) . . ?
C24 C23 C22 122.0(4) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 117.3(4) . . ?
C23 C24 C27 122.0(4) . . ?
C25 C24 C27 120.6(4) . . ?
C24 C25 C26 121.9(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 119.4(4) . . ?
C21 C26 S4 124.2(4) . . ?
C25 C26 S4 115.6(4) . . ?
C29 C27 C28 108.1(4) . . ?
C29 C27 C24 109.9(4) . . ?
C28 C27 C24 111.6(4) . . ?
C29 C27 C30 108.5(4) . . ?
C28 C27 C30 107.9(4) . . ?
C24 C27 C30 110.8(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 C36 120.6(4) . . ?
O2 C31 C32 120.6(4) . . ?
C36 C31 C32 118.5(4) . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 S4 117.1(4) . . ?
C31 C32 S4 121.8(4) . . ?
C32 C33 C34 121.6(5) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 117.1(4) . . ?
C35 C34 C37 122.8(4) . . ?
C33 C34 C37 120.1(5) . . ?
C34 C35 C36 122.3(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C31 C36 C35 119.6(4) . . ?
C31 C36 S1 123.1(4) . . ?
C35 C36 S1 116.7(3) . . ?
C39 C37 C38 113.0(6) . . ?
C39 C37 C34 114.0(5) . . ?
C38 C37 C34 110.6(5) . . ?
C39 C37 C40 106.1(7) . . ?
C38 C37 C40 103.9(7) . . ?
C34 C37 C40 108.6(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 109.2(4) . . ?
O1 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O1 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C43 C42 C46 117.9(5) . . ?
C43 C42 C41 122.9(4) . . ?
C46 C42 C41 119.3(4) . . ?
C42 C43 C44 119.0(5) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 119.6(5) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
N1 C45 C44 123.1(5) . . ?
N1 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
N1 C46 C42 123.8(5) . . ?
N1 C46 H46 118.1 . . ?
C42 C46 H46 118.1 . . ?
O2 C47 C48 110.4(4) . . ?
O2 C47 H47A 109.6 . . ?
C48 C47 H47A 109.6 . . ?
O2 C47 H47B 109.6 . . ?
C48 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C52 C48 C49 117.9(5) . . ?
C52 C48 C47 120.1(5) . . ?
C49 C48 C47 121.8(5) . . ?
C50 C49 C48 120.1(6) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 118.0(6) . . ?
C51 C50 H50 121.0 . . ?
C49 C50 H50 121.0 . . ?
N2 C51 C50 123.5(5) . . ?
N2 C51 H51 118.2 . . ?
C50 C51 H51 118.2 . . ?
N2 C52 C48 123.7(5) . . ?
N2 C52 H52 118.2 . . ?
C48 C52 H52 118.2 . . ?
O4 C53 C54 108.3(4) . . ?
O4 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
O4 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C55 C54 C58 117.6(5) . . ?
C55 C54 C53 123.3(4) . . ?
C58 C54 C53 119.1(5) . . ?
C56 C55 C54 119.3(5) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C55 C56 C57 119.8(5) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
N4 C57 C56 122.2(5) . . ?
N4 C57 H57 118.9 . . ?
C56 C57 H57 118.9 . . ?
N4 C58 C54 124.1(5) . . ?
N4 C58 H58 118.0 . . ?
C54 C58 H58 118.0 . . ?
O3 C59 C60 110.6(4) . . ?
O3 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
O3 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C64 C60 C61 117.0(5) . . ?
C64 C60 C59 121.7(5) . . ?
C61 C60 C59 121.0(5) . . ?
C60 C61 C62 119.6(5) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C63 C62 C61 119.4(6) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
N3 C63 C62 122.2(5) . . ?
N3 C63 H63 118.9 . . ?
C62 C63 H63 118.9 . . ?
N3 C64 C60 124.7(5) . . ?
N3 C64 H64 117.6 . . ?
C60 C64 H64 117.6 . . ?
C45 N1 C46 116.6(4) . . ?
C45 N1 Cu1 119.7(4) . . ?
C46 N1 Cu1 123.6(4) . . ?
C52 N2 C51 116.8(5) . . ?
C52 N2 Cu2 121.7(4) . . ?
C51 N2 Cu2 119.0(4) . . ?
C63 N3 C64 117.1(5) . . ?
C63 N3 Cu1 120.0(4) . 2_655 ?
C64 N3 Cu1 120.6(4) . 2_655 ?
C58 N4 C57 117.0(4) . . ?
C58 N4 Cu2 124.3(4) . 2_646 ?
C57 N4 Cu2 118.6(3) . 2_646 ?
C21 O1 C41 114.2(3) . . ?
C31 O2 C47 107.7(3) . . ?
C1 O3 C59 108.6(3) . . ?
C11 O4 C53 115.3(3) . . ?
C36 S1 C6 105.7(2) . . ?
C2 S2 C12 107.6(2) . . ?
C16 S3 C22 110.2(2) . . ?
C26 S4 C32 108.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 C2 C3 -170.4(4) . . . . ?
C6 C1 C2 C3 4.8(7) . . . . ?
O3 C1 C2 S2 0.0(6) . . . . ?
C6 C1 C2 S2 175.2(3) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
S2 C2 C3 C4 -170.2(4) . . . . ?
C2 C3 C4 C5 -5.3(7) . . . . ?
C2 C3 C4 C7 173.7(5) . . . . ?
C3 C4 C5 C6 4.9(7) . . . . ?
C7 C4 C5 C6 -174.1(5) . . . . ?
C4 C5 C6 C1 0.3(7) . . . . ?
C4 C5 C6 S1 170.7(4) . . . . ?
O3 C1 C6 C5 170.0(4) . . . . ?
C2 C1 C6 C5 -5.2(7) . . . . ?
O3 C1 C6 S1 -0.1(6) . . . . ?
C2 C1 C6 S1 -175.3(3) . . . . ?
C5 C4 C7 C8 131.0(5) . . . . ?
C3 C4 C7 C8 -47.9(6) . . . . ?
C5 C4 C7 C9 -109.9(6) . . . . ?
C3 C4 C7 C9 71.1(7) . . . . ?
C5 C4 C7 C10 13.6(8) . . . . ?
C3 C4 C7 C10 -165.3(6) . . . . ?
O4 C11 C12 C13 178.8(4) . . . . ?
C16 C11 C12 C13 0.1(7) . . . . ?
O4 C11 C12 S2 -10.6(6) . . . . ?
C16 C11 C12 S2 170.7(3) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
S2 C12 C13 C14 -170.3(3) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C12 C13 C14 C17 176.5(4) . . . . ?
C13 C14 C15 C16 1.7(7) . . . . ?
C17 C14 C15 C16 -176.5(4) . . . . ?
O4 C11 C16 C15 -178.9(4) . . . . ?
C12 C11 C16 C15 -0.1(7) . . . . ?
O4 C11 C16 S3 9.3(6) . . . . ?
C12 C11 C16 S3 -172.0(4) . . . . ?
C14 C15 C16 C11 -0.8(7) . . . . ?
C14 C15 C16 S3 171.8(4) . . . . ?
C15 C14 C17 C19 111.7(6) . . . . ?
C13 C14 C17 C19 -66.5(6) . . . . ?
C15 C14 C17 C18 -9.0(6) . . . . ?
C13 C14 C17 C18 172.9(4) . . . . ?
C15 C14 C17 C20 -127.5(5) . . . . ?
C13 C14 C17 C20 54.3(6) . . . . ?
O1 C21 C22 C23 178.6(4) . . . . ?
C26 C21 C22 C23 -2.3(7) . . . . ?
O1 C21 C22 S3 7.9(6) . . . . ?
C26 C21 C22 S3 -173.0(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
S3 C22 C23 C24 171.4(4) . . . . ?
C22 C23 C24 C25 2.5(7) . . . . ?
C22 C23 C24 C27 -176.2(4) . . . . ?
C23 C24 C25 C26 -2.7(7) . . . . ?
C27 C24 C25 C26 176.0(4) . . . . ?
O1 C21 C26 C25 -178.8(4) . . . . ?
C22 C21 C26 C25 2.1(7) . . . . ?
O1 C21 C26 S4 -9.3(6) . . . . ?
C22 C21 C26 S4 171.6(4) . . . . ?
C24 C25 C26 C21 0.4(7) . . . . ?
C24 C25 C26 S4 -169.9(4) . . . . ?
C23 C24 C27 C29 116.8(5) . . . . ?
C25 C24 C27 C29 -61.8(5) . . . . ?
C23 C24 C27 C28 -3.1(6) . . . . ?
C25 C24 C27 C28 178.3(4) . . . . ?
C23 C24 C27 C30 -123.3(5) . . . . ?
C25 C24 C27 C30 58.0(6) . . . . ?
O2 C31 C32 C33 -167.6(4) . . . . ?
C36 C31 C32 C33 6.9(7) . . . . ?
O2 C31 C32 S4 2.0(6) . . . . ?
C36 C31 C32 S4 176.5(3) . . . . ?
C31 C32 C33 C34 -0.6(8) . . . . ?
S4 C32 C33 C34 -170.7(4) . . . . ?
C32 C33 C34 C35 -4.7(8) . . . . ?
C32 C33 C34 C37 172.9(5) . . . . ?
C33 C34 C35 C36 3.9(8) . . . . ?
C37 C34 C35 C36 -173.7(5) . . . . ?
O2 C31 C36 C35 166.8(4) . . . . ?
C32 C31 C36 C35 -7.7(7) . . . . ?
O2 C31 C36 S1 -3.9(6) . . . . ?
C32 C31 C36 S1 -178.5(4) . . . . ?
C34 C35 C36 C31 2.4(7) . . . . ?
C34 C35 C36 S1 173.7(4) . . . . ?
C35 C34 C37 C39 -2.6(10) . . . . ?
C33 C34 C37 C39 179.8(7) . . . . ?
C35 C34 C37 C38 126.0(7) . . . . ?
C33 C34 C37 C38 -51.6(8) . . . . ?
C35 C34 C37 C40 -120.7(7) . . . . ?
C33 C34 C37 C40 61.8(8) . . . . ?
O1 C41 C42 C43 -1.1(8) . . . . ?
O1 C41 C42 C46 179.3(4) . . . . ?
C46 C42 C43 C44 0.4(8) . . . . ?
C41 C42 C43 C44 -179.2(5) . . . . ?
C42 C43 C44 C45 -0.5(9) . . . . ?
C43 C44 C45 N1 0.3(9) . . . . ?
C43 C42 C46 N1 0.0(8) . . . . ?
C41 C42 C46 N1 179.6(5) . . . . ?
O2 C47 C48 C52 85.4(6) . . . . ?
O2 C47 C48 C49 -99.9(6) . . . . ?
C52 C48 C49 C50 -0.3(8) . . . . ?
C47 C48 C49 C50 -175.1(5) . . . . ?
C48 C49 C50 C51 1.8(9) . . . . ?
C49 C50 C51 N2 -1.9(10) . . . . ?
C49 C48 C52 N2 -1.3(8) . . . . ?
C47 C48 C52 N2 173.6(5) . . . . ?
O4 C53 C54 C55 -0.5(8) . . . . ?
O4 C53 C54 C58 178.8(5) . . . . ?
C58 C54 C55 C56 0.7(8) . . . . ?
C53 C54 C55 C56 -180.0(5) . . . . ?
C54 C55 C56 C57 0.6(8) . . . . ?
C55 C56 C57 N4 -1.8(9) . . . . ?
C55 C54 C58 N4 -1.0(8) . . . . ?
C53 C54 C58 N4 179.6(5) . . . . ?
O3 C59 C60 C64 107.8(6) . . . . ?
O3 C59 C60 C61 -78.2(6) . . . . ?
C64 C60 C61 C62 0.1(9) . . . . ?
C59 C60 C61 C62 -174.2(6) . . . . ?
C60 C61 C62 C63 1.6(10) . . . . ?
C61 C62 C63 N3 -2.2(11) . . . . ?
C61 C60 C64 N3 -1.5(8) . . . . ?
C59 C60 C64 N3 172.7(5) . . . . ?
C44 C45 N1 C46 0.1(8) . . . . ?
C44 C45 N1 Cu1 177.3(4) . . . . ?
C42 C46 N1 C45 -0.2(8) . . . . ?
C42 C46 N1 Cu1 -177.3(4) . . . . ?
C48 C52 N2 C51 1.2(8) . . . . ?
C48 C52 N2 Cu2 -160.4(4) . . . . ?
C50 C51 N2 C52 0.5(9) . . . . ?
C50 C51 N2 Cu2 162.6(5) . . . . ?
C62 C63 N3 C64 0.9(9) . . . . ?
C62 C63 N3 Cu1 163.7(5) . . . 2_655 ?
C60 C64 N3 C63 1.0(8) . . . . ?
C60 C64 N3 Cu1 -161.7(4) . . . 2_655 ?
C54 C58 N4 C57 -0.1(8) . . . . ?
C54 C58 N4 Cu2 -175.8(4) . . . 2_646 ?
C56 C57 N4 C58 1.5(8) . . . . ?
C56 C57 N4 Cu2 177.5(4) . . . 2_646 ?
C22 C21 O1 C41 -87.3(5) . . . . ?
C26 C21 O1 C41 93.6(5) . . . . ?
C42 C41 O1 C21 170.0(4) . . . . ?
C36 C31 O2 C47 -83.5(5) . . . . ?
C32 C31 O2 C47 90.9(5) . . . . ?
C48 C47 O2 C31 -173.1(4) . . . . ?
C6 C1 O3 C59 -89.6(5) . . . . ?
C2 C1 O3 C59 85.5(5) . . . . ?
C60 C59 O3 C1 178.9(4) . . . . ?
C12 C11 O4 C53 92.9(5) . . . . ?
C16 C11 O4 C53 -88.4(6) . . . . ?
C54 C53 O4 C11 174.8(4) . . . . ?
C31 C36 S1 C6 -52.5(4) . . . . ?
C35 C36 S1 C6 136.5(4) . . . . ?
C5 C6 S1 C36 126.5(4) . . . . ?
C1 C6 S1 C36 -63.2(4) . . . . ?
C3 C2 S2 C12 -132.4(4) . . . . ?
C1 C2 S2 C12 57.0(4) . . . . ?
C13 C12 S2 C2 -139.8(3) . . . . ?
C11 C12 S2 C2 49.2(4) . . . . ?
C11 C16 S3 C22 -44.7(5) . . . . ?
C15 C16 S3 C22 143.1(4) . . . . ?
C23 C22 S3 C16 139.2(4) . . . . ?
C21 C22 S3 C16 -49.7(5) . . . . ?
C21 C26 S4 C32 41.2(5) . . . . ?
C25 C26 S4 C32 -149.0(4) . . . . ?
C33 C32 S4 C26 -124.8(4) . . . . ?
C31 C32 S4 C26 65.3(5) . . . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 1943379'
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H71 Cu I N4 O5.50 S4'
_chemical_formula_sum            'C64 H71 Cu I N4 O5.50 S4'
_chemical_formula_weight         1302.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.2820(8)
_cell_length_b                   15.5610(8)
_cell_length_c                   15.8890(9)
_cell_angle_alpha                105.876(5)
_cell_angle_beta                 111.146(5)
_cell_angle_gamma                90.496(4)
_cell_volume                     3365.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4634
_cell_measurement_theta_min      4.0230
_cell_measurement_theta_max      25.1430

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1346
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.955
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.38a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            22019
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.334
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11772
_reflns_number_gt                7879
_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 FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted 
R-factor wR and goodness of fit S are based on F², conventional 
R-factors R are based on F, with F set to zero for negative F². 
The threshold expression of F² > 2σ(F²) is used only for 
calculating R-factors(gt) etc. and is not relevant to the choice 
of reflections for refinement.  R-factors based on F² are 
statistically about twice as large as those based on F, and 
R-factors based on ALL data will be even larger.

The anisotropic displacement ellipsoids of C27, C28, c29, c30, 
c28' and c29' atoms were rather elongated, which led us to use 
the simu and isor restraints.
The disordered atoms of C28, C29 and C30 were refined using C atoms 
split over two sites with a total occupancy of 1.   
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+0.7768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11772
_refine_ls_number_parameters     731
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42745(4) 0.04773(4) -0.00181(3) 0.05247(17) Uani 1 1 d . . . . .
I1 I 0.39660(2) -0.12199(2) -0.10067(2) 0.05790(12) Uani 1 1 d . . . . .
C1 C 0.1888(3) 0.0869(3) -0.5076(3) 0.0419(9) Uani 1 1 d . U . . .
C2 C 0.2274(3) 0.0347(3) -0.5676(3) 0.0429(9) Uani 1 1 d . U . . .
C3 C 0.1694(3) -0.0167(3) -0.6582(3) 0.0488(10) Uani 1 1 d . U . . .
H3 H 0.196756 -0.050465 -0.698107 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0710(3) -0.0190(3) -0.6908(3) 0.0461(10) Uani 1 1 d . U . . .
C5 C 0.0341(3) 0.0371(3) -0.6313(3) 0.0484(10) Uani 1 1 d . U . . .
H5 H -0.030777 0.039385 -0.652207 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0910(3) 0.0898(3) -0.5414(3) 0.0456(10) Uani 1 1 d . U . . .
C7 C 0.0076(3) -0.0812(3) -0.7882(3) 0.0572(12) Uani 1 1 d . U . . .
C8 C 0.0167(5) -0.0465(5) -0.8639(4) 0.120(3) Uani 1 1 d . U . . .
H8A H -0.001820 0.013021 -0.856438 0.181 Uiso 1 1 calc R U . . .
H8B H 0.081117 -0.044850 -0.859203 0.181 Uiso 1 1 calc R U . . .
H8C H -0.023424 -0.085497 -0.924633 0.181 Uiso 1 1 calc R U . . .
C9 C -0.0957(4) -0.0890(5) -0.8005(4) 0.103(2) Uani 1 1 d . U . . .
H9A H -0.102462 -0.111294 -0.752217 0.154 Uiso 1 1 calc R U . . .
H9B H -0.117624 -0.030907 -0.795682 0.154 Uiso 1 1 calc R U . . .
H9C H -0.132461 -0.129853 -0.861498 0.154 Uiso 1 1 calc R U . . .
C10 C 0.0366(5) -0.1755(4) -0.7988(5) 0.137(3) Uani 1 1 d . U . . .
H10A H 0.030459 -0.196971 -0.749778 0.205 Uiso 1 1 calc R U . . .
H10B H -0.003454 -0.214809 -0.859324 0.205 Uiso 1 1 calc R U . . .
H10C H 0.101086 -0.174162 -0.793894 0.205 Uiso 1 1 calc R U . . .
C11 C 0.4173(3) 0.1920(3) -0.4999(3) 0.0428(10) Uani 1 1 d . U . . .
C12 C 0.4739(3) 0.2726(3) -0.4435(3) 0.0463(10) Uani 1 1 d . U . . .
C13 C 0.5318(3) 0.2797(3) -0.3504(3) 0.0513(11) Uani 1 1 d . U . . .
H13 H 0.569817 0.333610 -0.312958 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5350(3) 0.2092(3) -0.3110(3) 0.0479(10) Uani 1 1 d . U . . .
C15 C 0.4740(3) 0.1325(3) -0.3673(3) 0.0465(10) Uani 1 1 d . U . . .
H15 H 0.472673 0.085040 -0.342519 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4143(3) 0.1231(3) -0.4597(3) 0.0433(9) Uani 1 1 d . U . . .
C17 C 0.6060(3) 0.2187(3) -0.2101(3) 0.0568(12) Uani 1 1 d . U . . .
C18 C 0.7038(4) 0.2266(6) -0.2103(4) 0.125(3) Uani 1 1 d . U . . .
H18A H 0.712543 0.277047 -0.231358 0.187 Uiso 1 1 calc R U . . .
H18B H 0.749260 0.235103 -0.147532 0.187 Uiso 1 1 calc R U . . .
H18C H 0.712074 0.172548 -0.252160 0.187 Uiso 1 1 calc R U . . .
C19 C 0.5908(5) 0.1403(5) -0.1775(4) 0.137(3) Uani 1 1 d . U . . .
H19A H 0.528013 0.136033 -0.177734 0.205 Uiso 1 1 calc R U . . .
H19B H 0.598734 0.085963 -0.219234 0.205 Uiso 1 1 calc R U . . .
H19C H 0.635920 0.148518 -0.114607 0.205 Uiso 1 1 calc R U . . .
C20 C 0.5966(5) 0.3039(5) -0.1408(4) 0.110(2) Uani 1 1 d . U . . .
H20A H 0.534344 0.300433 -0.139528 0.165 Uiso 1 1 calc R U . . .
H20B H 0.642687 0.310135 -0.078886 0.165 Uiso 1 1 calc R U . . .
H20C H 0.606675 0.355106 -0.160381 0.165 Uiso 1 1 calc R U . . .
C21 C 0.3071(3) 0.4051(3) -0.5209(3) 0.0512(11) Uani 1 1 d . U . . .
C22 C 0.2193(3) 0.4185(3) -0.5801(3) 0.0522(11) Uani 1 1 d . U . . .
C23 C 0.2042(3) 0.4114(3) -0.6743(3) 0.0563(11) Uani 1 1 d . U . . .
H23 H 0.145440 0.420663 -0.713618 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2741(3) 0.3909(3) -0.7113(3) 0.0555(11) Uani 1 1 d . U . . .
C25 C 0.3575(3) 0.3713(3) -0.6533(3) 0.0573(11) Uani 1 1 d . U . . .
H25 H 0.403998 0.353619 -0.677154 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3745(3) 0.3773(3) -0.5597(3) 0.0540(11) Uani 1 1 d . U . . .
C27 C 0.2569(4) 0.3926(4) -0.8125(3) 0.0662(13) Uani 1 1 d . U . . .
C28 C 0.1590(9) 0.3452(9) -0.8822(7) 0.102(3) Uani 0.606(8) 1 d . U P A 1
H28A H 0.111354 0.373839 -0.862407 0.153 Uiso 0.606(8) 1 calc R U P A 1
H28B H 0.149674 0.348898 -0.944155 0.153 Uiso 0.606(8) 1 calc R U P A 1
H28C H 0.154498 0.283145 -0.883840 0.153 Uiso 0.606(8) 1 calc R U P A 1
C29 C 0.2607(10) 0.4924(7) -0.8076(7) 0.105(3) Uani 0.606(8) 1 d . U P A 1
H29A H 0.213519 0.518935 -0.785579 0.157 Uiso 0.606(8) 1 calc R U P A 1
H29B H 0.322084 0.522872 -0.764833 0.157 Uiso 0.606(8) 1 calc R U P A 1
H29C H 0.248988 0.498013 -0.869342 0.157 Uiso 0.606(8) 1 calc R U P A 1
C30 C 0.3295(9) 0.3450(9) -0.8468(7) 0.103(3) Uani 0.606(8) 1 d . U P A 1
H30A H 0.323868 0.282999 -0.848472 0.154 Uiso 0.606(8) 1 calc R U P A 1
H30B H 0.318730 0.348497 -0.909118 0.154 Uiso 0.606(8) 1 calc R U P A 1
H30C H 0.391826 0.373356 -0.804609 0.154 Uiso 0.606(8) 1 calc R U P A 1
C29' C 0.3375(14) 0.4510(14) -0.8087(11) 0.106(4) Uani 0.394(8) 1 d . U P A 2
H29D H 0.327980 0.452757 -0.871325 0.158 Uiso 0.394(8) 1 calc R U P A 2
H29E H 0.340617 0.510751 -0.769124 0.158 Uiso 0.394(8) 1 calc R U P A 2
H29F H 0.395531 0.426768 -0.783376 0.158 Uiso 0.394(8) 1 calc R U P A 2
C28' C 0.1562(13) 0.4157(15) -0.8650(12) 0.103(4) Uani 0.394(8) 1 d . U P A 2
H28D H 0.109431 0.375018 -0.863825 0.155 Uiso 0.394(8) 1 calc R U P A 2
H28E H 0.150033 0.476328 -0.834093 0.155 Uiso 0.394(8) 1 calc R U P A 2
H28F H 0.147415 0.410020 -0.929334 0.155 Uiso 0.394(8) 1 calc R U P A 2
C30' C 0.2531(15) 0.2964(12) -0.8751(11) 0.099(4) Uani 0.394(8) 1 d . U P A 2
H30D H 0.201465 0.258770 -0.877718 0.149 Uiso 0.394(8) 1 calc R U P A 2
H30E H 0.244030 0.297706 -0.937763 0.149 Uiso 0.394(8) 1 calc R U P A 2
H30F H 0.311261 0.272777 -0.848954 0.149 Uiso 0.394(8) 1 calc R U P A 2
C31 C 0.0929(3) 0.3088(3) -0.4941(3) 0.0479(10) Uani 1 1 d . U . . .
C32 C 0.0805(3) 0.2653(3) -0.4325(3) 0.0503(10) Uani 1 1 d . U . . .
C33 C 0.0917(3) 0.3167(3) -0.3420(3) 0.0530(11) Uani 1 1 d . U . . .
H33 H 0.084572 0.287329 -0.300691 0.064 Uiso 1 1 calc R U . . .
C34 C 0.1127(3) 0.4090(3) -0.3102(3) 0.0584(11) Uani 1 1 d . U . . .
C35 C 0.1297(3) 0.4496(3) -0.3708(3) 0.0583(11) Uani 1 1 d . U . . .
H35 H 0.147373 0.511451 -0.350228 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1212(3) 0.4014(3) -0.4618(3) 0.0545(11) Uani 1 1 d . U . . .
C37 C 0.1157(4) 0.4623(3) -0.2121(3) 0.0672(13) Uani 1 1 d . U . . .
C38 C 0.1869(5) 0.4325(5) -0.1360(4) 0.131(3) Uani 1 1 d . U . . .
H38A H 0.174572 0.368679 -0.149186 0.197 Uiso 1 1 calc R U . . .
H38B H 0.249084 0.447185 -0.133621 0.197 Uiso 1 1 calc R U . . .
H38C H 0.182880 0.462631 -0.076365 0.197 Uiso 1 1 calc R U . . .
C39 C 0.0168(5) 0.4440(5) -0.2110(5) 0.119(2) Uani 1 1 d . U . . .
H39A H -0.029486 0.462944 -0.259818 0.178 Uiso 1 1 calc R U . . .
H39B H 0.002445 0.380752 -0.221884 0.178 Uiso 1 1 calc R U . . .
H39C H 0.015847 0.476809 -0.150723 0.178 Uiso 1 1 calc R U . . .
C40 C 0.1319(6) 0.5623(4) -0.1948(5) 0.127(3) Uani 1 1 d . U . . .
H40A H 0.085026 0.579186 -0.244833 0.191 Uiso 1 1 calc R U . . .
H40B H 0.127447 0.593487 -0.135575 0.191 Uiso 1 1 calc R U . . .
H40C H 0.193650 0.578041 -0.192831 0.191 Uiso 1 1 calc R U . . .
C41 C 0.2520(3) 0.0751(3) -0.3563(3) 0.0532(11) Uani 1 1 d . U . . .
H41A H 0.289279 0.027491 -0.371646 0.064 Uiso 1 1 calc R U . . .
H41B H 0.189975 0.047639 -0.367789 0.064 Uiso 1 1 calc R U . . .
C42 C 0.2989(3) 0.1288(3) -0.2546(3) 0.0421(9) Uani 1 1 d . U . . .
C43 C 0.3311(3) 0.0824(3) -0.1887(3) 0.0467(10) Uani 1 1 d . U . . .
H43 H 0.324416 0.019908 -0.210954 0.056 Uiso 1 1 calc R U . . .
C44 C 0.3793(3) 0.2097(3) -0.0657(3) 0.0565(11) Uani 1 1 d . U . . .
H44 H 0.405749 0.237981 -0.000941 0.068 Uiso 1 1 calc R U . . .
C45 C 0.3512(3) 0.2625(3) -0.1250(3) 0.0634(12) Uani 1 1 d . U . . .
H45 H 0.360055 0.324916 -0.101121 0.076 Uiso 1 1 calc R U . . .
C46 C 0.3094(3) 0.2203(3) -0.2213(3) 0.0561(11) Uani 1 1 d . U . . .
H46 H 0.288516 0.254326 -0.263057 0.067 Uiso 1 1 calc R U . . .
C47 C -0.0241(3) 0.2573(4) -0.6432(3) 0.0681(13) Uani 1 1 d . U . . .
H47A H -0.044896 0.316367 -0.628316 0.082 Uiso 1 1 calc R U . . .
H47B H -0.060057 0.216678 -0.627659 0.082 Uiso 1 1 calc R U . . .
C48 C -0.0426(3) 0.2247(3) -0.7466(3) 0.0569(11) Uani 1 1 d . U . . .
C49 C -0.1333(4) 0.2050(4) -0.8095(4) 0.0783(16) Uani 1 1 d . U . . .
H49 H -0.182210 0.209333 -0.787361 0.094 Uiso 1 1 calc R U . . .
C50 C -0.0772(5) 0.1736(5) -0.9328(4) 0.105(2) Uani 1 1 d . U . . .
H50 H -0.089081 0.156654 -0.997135 0.127 Uiso 1 1 calc R U . . .
C51 C 0.0104(4) 0.1911(4) -0.8741(3) 0.0823(16) Uani 1 1 d . U . . .
H51 H 0.059806 0.186315 -0.895520 0.099 Uiso 1 1 calc R U . . .
C52 C 0.0266(4) 0.2159(4) -0.7828(4) 0.0786(15) Uani 1 1 d . U . . .
H52 H 0.089154 0.228081 -0.740430 0.094 Uiso 1 1 calc R U . . .
C53 C 0.3632(4) 0.5121(3) -0.3746(3) 0.0753(15) Uani 1 1 d . U . . .
H53A H 0.315838 0.550229 -0.396926 0.090 Uiso 1 1 calc R U . . .
H53B H 0.418940 0.528247 -0.385292 0.090 Uiso 1 1 calc R U . . .
C54 C 0.3880(3) 0.5268(3) -0.2709(3) 0.0592(12) Uani 1 1 d . U . . .
C55 C 0.4125(4) 0.4598(3) -0.2289(3) 0.0721(14) Uani 1 1 d . U . . .
H55 H 0.411279 0.402472 -0.267469 0.087 Uiso 1 1 calc R U . . .
N3 N 0.4378(4) 0.4712(3) -0.1367(3) 0.0913(15) Uani 1 1 d . . . . .
C57 C 0.4392(4) 0.5547(4) -0.0839(4) 0.0837(16) Uani 1 1 d . U . . .
H57 H 0.456886 0.564898 -0.019203 0.100 Uiso 1 1 calc R U . . .
C58 C 0.3897(4) 0.6110(3) -0.2138(3) 0.0739(14) Uani 1 1 d . U . . .
H58 H 0.372780 0.658094 -0.239667 0.089 Uiso 1 1 calc R U . . .
C59 C 0.4198(3) 0.1460(4) -0.6491(3) 0.0618(13) Uani 1 1 d . U . . .
H59A H 0.448874 0.094765 -0.632293 0.074 Uiso 1 1 calc R U . . .
H59B H 0.469757 0.192507 -0.635654 0.074 Uiso 1 1 calc R U . . .
C60 C 0.3593(3) 0.1184(3) -0.7523(3) 0.0497(10) Uani 1 1 d . U . . .
C61 C 0.2629(3) 0.1080(4) -0.7869(3) 0.0688(14) Uani 1 1 d . U . . .
H61 H 0.230532 0.119186 -0.746148 0.083 Uiso 1 1 calc R U . . .
C62 C 0.2137(3) 0.0800(4) -0.8848(3) 0.0758(15) Uani 1 1 d . U . . .
H62 H 0.147955 0.073872 -0.910293 0.091 Uiso 1 1 calc R U . . .
C63 C 0.2634(3) 0.0620(4) -0.9424(3) 0.0659(14) Uani 1 1 d . U . . .
H63 H 0.230067 0.042027 -1.007425 0.079 Uiso 1 1 calc R U . . .
C64 C 0.4027(3) 0.1002(3) -0.8163(3) 0.0494(11) Uani 1 1 d . U . . .
H64 H 0.468399 0.108434 -0.792748 0.059 Uiso 1 1 calc R U . . .
N1 N 0.3709(2) 0.1204(2) -0.0956(2) 0.0479(9) Uani 1 1 d . . . . .
N2 N -0.1543(4) 0.1787(5) -0.9055(4) 0.132(2) Uani 1 1 d . . . . .
C56 C 0.4166(4) 0.6257(3) -0.1184(3) 0.0766(15) Uani 1 1 d . U . . .
H56 H 0.419228 0.682700 -0.078460 0.092 Uiso 1 1 calc R U . . .
N4 N 0.3573(2) 0.0716(2) -0.9100(2) 0.0496(9) Uani 1 1 d . . . . .
O1 O 0.24312(18) 0.13301(17) -0.41519(16) 0.0443(7) Uani 1 1 d . . . . .
O2 O 0.07456(19) 0.2624(2) -0.58765(18) 0.0518(7) Uani 1 1 d . . . . .
O3 O 0.3276(2) 0.41949(19) -0.42616(18) 0.0554(8) Uani 1 1 d . . . . .
O4 O 0.36485(18) 0.1788(2) -0.59434(17) 0.0489(7) Uani 1 1 d . . . . .
S1 S 0.03527(9) 0.15039(8) -0.46686(8) 0.0589(3) Uani 1 1 d . . . . .
S2 S 0.12918(10) 0.46096(9) -0.53950(9) 0.0672(4) Uani 1 1 d . . . . .
S3 S 0.48949(8) 0.36298(9) -0.48707(8) 0.0637(4) Uani 1 1 d . . . . .
S4 S 0.34896(8) 0.01683(8) -0.53061(8) 0.0548(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.063(3) . ?
Cu1 N4 2.062(3) 1_556 ?
Cu1 I1 2.6152(7) . ?
Cu1 I1 2.6409(6) 2_655 ?
Cu1 Cu1 2.6718(11) 2_655 ?
C1 O1 1.377(4) . ?
C1 C2 1.381(5) . ?
C1 C6 1.400(6) . ?
C2 C3 1.392(5) . ?
C2 S4 1.784(4) . ?
C3 C4 1.400(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(6) . ?
C4 C7 1.533(5) . ?
C5 C6 1.386(5) . ?
C5 H5 0.9300 . ?
C6 S1 1.773(4) . ?
C7 C8 1.493(7) . ?
C7 C10 1.518(8) . ?
C7 C9 1.519(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O4 1.377(4) . ?
C11 C12 1.389(5) . ?
C11 C16 1.399(6) . ?
C12 C13 1.396(5) . ?
C12 S3 1.778(4) . ?
C13 C14 1.397(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(6) . ?
C14 C17 1.543(5) . ?
C15 C16 1.387(5) . ?
C15 H15 0.9300 . ?
C16 S4 1.772(4) . ?
C17 C18 1.498(7) . ?
C17 C19 1.497(7) . ?
C17 C20 1.521(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O3 1.374(5) . ?
C21 C22 1.389(6) . ?
C21 C26 1.396(6) . ?
C22 C23 1.403(6) . ?
C22 S2 1.781(5) . ?
C23 C24 1.393(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(6) . ?
C24 C27 1.541(6) . ?
C25 C26 1.390(6) . ?
C25 H25 0.9300 . ?
C26 S3 1.775(5) . ?
C27 C29' 1.497(15) . ?
C27 C30 1.518(11) . ?
C27 C29 1.534(11) . ?
C27 C28 1.533(12) . ?
C27 C30' 1.541(17) . ?
C27 C28' 1.562(19) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31 O2 1.385(5) . ?
C31 C32 1.395(6) . ?
C31 C36 1.397(6) . ?
C32 C33 1.388(6) . ?
C32 S1 1.774(5) . ?
C33 C34 1.379(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(6) . ?
C34 C37 1.537(6) . ?
C35 C36 1.392(6) . ?
C35 H35 0.9300 . ?
C36 S2 1.770(4) . ?
C37 C38 1.491(8) . ?
C37 C40 1.507(8) . ?
C37 C39 1.542(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O1 1.441(4) . ?
C41 C42 1.496(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C46 1.363(6) . ?
C42 C43 1.381(5) . ?
C43 N1 1.331(5) . ?
C43 H43 0.9300 . ?
C44 N1 1.328(6) . ?
C44 C45 1.373(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 O2 1.435(5) . ?
C47 C48 1.498(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.355(6) . ?
C48 C52 1.366(6) . ?
C49 N2 1.379(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.300(7) . ?
C50 N2 1.391(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.322(6) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 O3 1.436(5) . ?
C53 C54 1.500(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C58 1.367(6) . ?
C54 C55 1.371(6) . ?
C55 N3 1.332(6) . ?
C55 H55 0.9300 . ?
N3 C57 1.336(6) . ?
C57 C56 1.357(7) . ?
C57 H57 0.9300 . ?
C58 C56 1.371(6) . ?
C58 H58 0.9300 . ?
C59 O4 1.420(5) . ?
C59 C60 1.497(6) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.365(6) . ?
C60 C64 1.374(6) . ?
C61 C62 1.398(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.363(6) . ?
C62 H62 0.9300 . ?
C63 N4 1.330(5) . ?
C63 H63 0.9300 . ?
C64 N4 1.334(5) . ?
C64 H64 0.9300 . ?
C56 H56 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N4 106.89(14) . 1_556 ?
N1 Cu1 I1 107.11(10) . . ?
N4 Cu1 I1 111.05(10) 1_556 . ?
N1 Cu1 I1 106.41(10) . 2_655 ?
N4 Cu1 I1 105.84(9) 1_556 2_655 ?
I1 Cu1 I1 118.90(2) . 2_655 ?
N1 Cu1 Cu1 124.56(10) . 2_655 ?
N4 Cu1 Cu1 128.41(11) 1_556 2_655 ?
I1 Cu1 Cu1 59.92(2) . 2_655 ?
I1 Cu1 Cu1 58.98(2) 2_655 2_655 ?
Cu1 I1 Cu1 61.10(2) . 2_655 ?
O1 C1 C2 121.8(4) . . ?
O1 C1 C6 119.5(4) . . ?
C2 C1 C6 118.7(4) . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 S4 123.2(3) . . ?
C3 C2 S4 116.0(3) . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 C7 122.0(4) . . ?
C3 C4 C7 121.1(4) . . ?
C6 C5 C4 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 S1 118.1(3) . . ?
C1 C6 S1 121.3(3) . . ?
C8 C7 C10 110.3(6) . . ?
C8 C7 C9 108.7(5) . . ?
C10 C7 C9 106.5(5) . . ?
C8 C7 C4 109.8(4) . . ?
C10 C7 C4 109.2(4) . . ?
C9 C7 C4 112.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 C12 121.4(3) . . ?
O4 C11 C16 119.6(3) . . ?
C12 C11 C16 119.0(3) . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 S3 123.6(3) . . ?
C13 C12 S3 116.9(3) . . ?
C14 C13 C12 122.8(4) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C13 116.5(4) . . ?
C15 C14 C17 123.2(4) . . ?
C13 C14 C17 120.3(4) . . ?
C14 C15 C16 122.5(4) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 S4 118.8(3) . . ?
C11 C16 S4 120.6(3) . . ?
C18 C17 C19 110.4(5) . . ?
C18 C17 C20 108.0(5) . . ?
C19 C17 C20 108.3(5) . . ?
C18 C17 C14 108.0(4) . . ?
C19 C17 C14 111.7(4) . . ?
C20 C17 C14 110.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 121.0(4) . . ?
O3 C21 C26 120.6(4) . . ?
C22 C21 C26 118.5(4) . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 S2 123.5(3) . . ?
C23 C22 S2 116.7(4) . . ?
C24 C23 C22 122.5(4) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C24 C23 117.1(4) . . ?
C25 C24 C27 122.6(4) . . ?
C23 C24 C27 120.3(4) . . ?
C24 C25 C26 121.7(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 S3 118.0(4) . . ?
C21 C26 S3 120.7(3) . . ?
C30 C27 C29 113.2(7) . . ?
C30 C27 C28 107.5(8) . . ?
C29 C27 C28 108.5(8) . . ?
C29' C27 C24 108.3(7) . . ?
C30 C27 C24 110.9(5) . . ?
C29 C27 C24 105.4(5) . . ?
C28 C27 C24 111.4(5) . . ?
C29' C27 C30' 109.2(11) . . ?
C24 C27 C30' 109.5(7) . . ?
C29' C27 C28' 115.4(11) . . ?
C24 C27 C28' 113.2(7) . . ?
C30' C27 C28' 100.8(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
O2 C31 C32 121.2(4) . . ?
O2 C31 C36 119.3(4) . . ?
C32 C31 C36 119.4(4) . . ?
C33 C32 C31 118.6(4) . . ?
C33 C32 S1 116.8(3) . . ?
C31 C32 S1 124.0(3) . . ?
C34 C33 C32 123.3(4) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C35 C34 C33 116.7(4) . . ?
C35 C34 C37 122.9(4) . . ?
C33 C34 C37 120.4(4) . . ?
C34 C35 C36 122.4(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 119.3(4) . . ?
C35 C36 S2 118.9(4) . . ?
C31 C36 S2 121.1(3) . . ?
C38 C37 C40 111.6(5) . . ?
C38 C37 C34 111.3(4) . . ?
C40 C37 C34 111.7(4) . . ?
C38 C37 C39 109.0(5) . . ?
C40 C37 C39 105.7(5) . . ?
C34 C37 C39 107.2(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 109.7(3) . . ?
O1 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
O1 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C46 C42 C43 117.1(4) . . ?
C46 C42 C41 125.0(4) . . ?
C43 C42 C41 117.9(4) . . ?
N1 C43 C42 124.9(4) . . ?
N1 C43 H43 117.5 . . ?
C42 C43 H43 117.5 . . ?
N1 C44 C45 123.7(4) . . ?
N1 C44 H44 118.2 . . ?
C45 C44 H44 118.2 . . ?
C44 C45 C46 118.2(4) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C42 C46 C45 119.7(4) . . ?
C42 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
O2 C47 C48 111.0(4) . . ?
O2 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
O2 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C49 C48 C52 117.0(4) . . ?
C49 C48 C47 118.9(4) . . ?
C52 C48 C47 124.0(4) . . ?
C48 C49 N2 121.3(5) . . ?
C48 C49 H49 119.4 . . ?
N2 C49 H49 119.4 . . ?
C51 C50 N2 124.1(6) . . ?
C51 C50 H50 117.9 . . ?
N2 C50 H50 117.9 . . ?
C50 C51 C52 117.6(5) . . ?
C50 C51 H51 121.2 . . ?
C52 C51 H51 121.2 . . ?
C51 C52 C48 124.1(5) . . ?
C51 C52 H52 117.9 . . ?
C48 C52 H52 117.9 . . ?
O3 C53 C54 110.2(4) . . ?
O3 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
O3 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C58 C54 C55 117.4(4) . . ?
C58 C54 C53 119.7(4) . . ?
C55 C54 C53 122.9(4) . . ?
N3 C55 C54 124.6(5) . . ?
N3 C55 H55 117.7 . . ?
C54 C55 H55 117.7 . . ?
C55 N3 C57 115.7(4) . . ?
N3 C57 C56 124.3(5) . . ?
N3 C57 H57 117.8 . . ?
C56 C57 H57 117.8 . . ?
C54 C58 C56 119.9(5) . . ?
C54 C58 H58 120.1 . . ?
C56 C58 H58 120.1 . . ?
O4 C59 C60 110.5(3) . . ?
O4 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
O4 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C61 C60 C64 117.7(4) . . ?
C61 C60 C59 123.7(4) . . ?
C64 C60 C59 118.6(4) . . ?
C60 C61 C62 118.7(4) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C63 C62 C61 119.0(4) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
N4 C63 C62 123.1(4) . . ?
N4 C63 H63 118.5 . . ?
C62 C63 H63 118.5 . . ?
N4 C64 C60 124.7(4) . . ?
N4 C64 H64 117.7 . . ?
C60 C64 H64 117.7 . . ?
C44 N1 C43 116.3(4) . . ?
C44 N1 Cu1 120.7(3) . . ?
C43 N1 Cu1 122.9(3) . . ?
C49 N2 C50 115.9(5) . . ?
C57 C56 C58 118.1(5) . . ?
C57 C56 H56 120.9 . . ?
C58 C56 H56 120.9 . . ?
C63 N4 C64 116.8(4) . . ?
C63 N4 Cu1 120.8(3) . 1_554 ?
C64 N4 Cu1 122.4(3) . 1_554 ?
C1 O1 C41 109.8(3) . . ?
C31 O2 C47 109.9(3) . . ?
C21 O3 C53 110.5(3) . . ?
C11 O4 C59 110.3(3) . . ?
C6 S1 C32 106.70(19) . . ?
C36 S2 C22 107.0(2) . . ?
C26 S3 C12 105.79(19) . . ?
C16 S4 C2 106.25(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C57 H57 N3 0.93 2.64 3.467(7) 149.2 2_665 yes

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.071


