# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20210109-lxf-9-23-e7a
_database_code_depnum_ccdc_archive 'CCDC 2254928'
loop_
_audit_author_name
_audit_author_address
'Xiu-Ying Qin'
; College of Pharmacy, Guilin Medical University, Guangxi Guilin
China
;
_audit_update_record             
;
2023-04-09 deposited with the CCDC.	2023-07-18 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         '2(C26 H28 Cu N2 O6 S2)'
_chemical_formula_sum            'C52 H56 Cu2 N4 O12 S4'
_chemical_formula_weight         1184.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   10.68048(15)
_cell_length_b                   11.38830(10)
_cell_length_c                   12.62996(13)
_cell_angle_alpha                72.3194(8)
_cell_angle_beta                 67.0804(11)
_cell_angle_gamma                84.0598(9)
_cell_volume                     1347.91(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    37412
_cell_measurement_theta_min      3.9470
_cell_measurement_theta_max      77.2020

_exptl_crystal_description       columnar
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.958
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42630
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.968
_diffrn_reflns_theta_max         74.437
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             9946
_reflns_number_gt                9745
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_max     0.839
_reflns_Friedel_fraction_full    0.946

_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2440P)²+0.0250P] 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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(4)
_chemical_absolute_configuration S
_refine_ls_number_reflns         9946
_refine_ls_number_parameters     690
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.2431
_refine_ls_wR_factor_gt          0.2411
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.006
_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 0.37225(8) 0.35166(7) 0.53835(7) 0.0411(3) Uani 1 1 d . . . . .
Cu2 Cu 0.50494(9) 0.64785(8) 0.47380(8) 0.0431(3) Uani 1 1 d . . . . .
S1 S 0.7098(4) 0.0038(2) 0.3384(3) 0.0877(9) Uani 1 1 d . . . . .
S3 S 0.5354(5) 1.0380(2) 0.6691(4) 0.1028(12) Uani 1 1 d . . . . .
S2 S -0.0270(6) -0.0790(3) 0.7913(4) 0.1107(14) Uani 1 1 d . . . . .
O10 O 0.6917(6) 0.6593(6) 0.4494(5) 0.0523(12) Uani 1 1 d . . . . .
O1 O 0.2099(6) 0.3288(7) 0.5182(5) 0.0565(14) Uani 1 1 d . . . . .
O3 O 0.5221(6) 0.4182(6) 0.1713(5) 0.0491(12) Uani 1 1 d . . . . .
O9 O 0.3142(6) 0.6157(6) 0.8351(5) 0.0525(12) Uani 1 1 d . . . . .
O4 O 0.5304(5) 0.3912(5) 0.5576(5) 0.0488(11) Uani 1 1 d . . . . .
O7 O 0.3262(6) 0.5989(6) 0.5020(5) 0.0514(12) Uani 1 1 d . . . . .
N2 N 0.2700(7) 0.3011(6) 0.7128(5) 0.0461(13) Uani 1 1 d . . . . .
O6 O 0.2312(7) 0.2605(7) 0.9069(5) 0.0623(15) Uani 1 1 d . . . . .
N3 N 0.4505(6) 0.6473(5) 0.6421(5) 0.0426(12) Uani 1 1 d . . . . .
N1 N 0.4805(6) 0.3753(5) 0.3665(5) 0.0407(11) Uani 1 1 d . . . . .
O8 O -0.2806(7) 0.6027(9) 0.8755(7) 0.0756(19) Uani 1 1 d . . . . .
N4 N 0.5486(6) 0.7013(6) 0.2996(6) 0.0457(12) Uani 1 1 d . . . . .
O2 O -0.0299(9) 0.4418(9) 0.1094(7) 0.080(2) Uani 1 1 d . . . . .
O5 O 0.7809(10) 0.2701(10) 0.9602(9) 0.087(3) Uani 1 1 d . . . . .
C34 C 0.3284(7) 0.6256(6) 0.7219(6) 0.0413(13) Uani 1 1 d . . . . .
C33 C 0.2066(7) 0.6127(6) 0.7025(6) 0.0422(13) Uani 1 1 d . . . . .
C21 C 0.3183(8) 0.2955(7) 0.7927(7) 0.0477(15) Uani 1 1 d . . . . .
C20 C 0.4583(8) 0.3160(7) 0.7726(6) 0.0449(14) Uani 1 1 d . . . . .
C40 C 0.7963(7) 0.6872(6) 0.3515(7) 0.0444(13) Uani 1 1 d . . . . .
C8 C 0.4306(7) 0.3959(6) 0.2846(6) 0.0400(13) Uani 1 1 d . . . . .
O11 O 1.2798(8) 0.7771(13) 0.0405(9) 0.100(3) Uani 1 1 d . . . . .
C29 C -0.0340(8) 0.5950(7) 0.6698(7) 0.0498(15) Uani 1 1 d . . . . .
H29 H -0.113938 0.590957 0.658064 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2876(7) 0.3937(6) 0.3017(6) 0.0411(13) Uani 1 1 d . . . . .
C17 C 0.6321(10) 0.3016(8) 0.8566(8) 0.0535(17) Uani 1 1 d . . . . .
C14 C 0.5574(7) 0.3616(6) 0.6542(6) 0.0429(13) Uani 1 1 d . . . . .
C46 C 0.7958(7) 0.7173(6) 0.2344(6) 0.0419(13) Uani 1 1 d . . . . .
C4 C 0.1171(8) 0.4153(7) 0.2159(7) 0.0478(14) Uani 1 1 d . . . . .
C35 C 0.4516(8) 0.6177(8) 0.8344(7) 0.0506(15) Uani 1 1 d . . . . .
H35A H 0.477800 0.535978 0.870533 0.061 Uiso 1 1 calc R U . . .
H35B H 0.457387 0.673157 0.877503 0.061 Uiso 1 1 calc R U . . .
C30 C -0.0402(8) 0.6029(7) 0.7800(6) 0.0475(14) Uani 1 1 d . . . . .
C1 C 0.1848(8) 0.3563(7) 0.4200(6) 0.0442(13) Uani 1 1 d . . . . .
C27 C 0.2130(7) 0.6014(6) 0.5922(6) 0.0399(12) Uani 1 1 d . . . . .
C28 C 0.0892(8) 0.5933(8) 0.5787(7) 0.0497(15) Uani 1 1 d . . . . .
H28 H 0.091130 0.586685 0.506428 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6541(8) 0.4232(7) 0.1763(7) 0.0496(15) Uani 1 1 d . . . . .
H9A H 0.689345 0.507172 0.143842 0.060 Uiso 1 1 calc R U . . .
H9B H 0.718026 0.372348 0.131229 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6300(7) 0.3737(7) 0.3095(6) 0.0431(14) Uani 1 1 d . . . . .
H10 H 0.668833 0.432469 0.331795 0.052 Uiso 1 1 calc R U . . .
C43 C 1.0415(8) 0.7430(8) 0.1459(8) 0.0531(16) Uani 1 1 d . . . . .
C3 C 0.0168(9) 0.3806(8) 0.3312(8) 0.0545(17) Uani 1 1 d . . . . .
H3 H -0.074023 0.378308 0.341182 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5411(7) 0.6638(7) 0.7016(6) 0.0470(14) Uani 1 1 d . . . . .
H36 H 0.619614 0.610100 0.683316 0.056 Uiso 1 1 calc R U . . .
C47 C 0.6675(7) 0.7233(6) 0.2180(6) 0.0420(13) Uani 1 1 d . . . . .
C19 C 0.4957(9) 0.2867(8) 0.8724(7) 0.0529(16) Uani 1 1 d . . . . .
H19 H 0.430378 0.257386 0.949338 0.064 Uiso 1 1 calc R U . . .
C49 C 0.4490(8) 0.7319(9) 0.2399(8) 0.0546(17) Uani 1 1 d . . . . .
H49 H 0.387880 0.660547 0.269741 0.065 Uiso 1 1 calc R U . . .
C45 C 0.9187(8) 0.7454(8) 0.1340(7) 0.0504(15) Uani 1 1 d . . . . .
H45 H 0.916795 0.766103 0.057502 0.060 Uiso 1 1 calc R U . . .
C32 C 0.0799(7) 0.6112(7) 0.7953(6) 0.0463(14) Uani 1 1 d . . . . .
H32 H 0.076286 0.615820 0.868659 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0516(8) 0.3496(9) 0.4305(7) 0.0553(17) Uani 1 1 d . . . . .
H2 H -0.016279 0.323590 0.506573 0.066 Uiso 1 1 calc R U . . .
C16 C 0.7284(9) 0.3458(8) 0.7401(8) 0.0528(16) Uani 1 1 d . . . . .
H16 H 0.818758 0.354277 0.728782 0.063 Uiso 1 1 calc R U . . .
C41 C 0.9233(9) 0.6888(10) 0.3611(8) 0.063(2) Uani 1 1 d . . . . .
H41 H 0.926196 0.671318 0.436968 0.075 Uiso 1 1 calc R U . . .
C18 C 0.6682(12) 0.2662(11) 0.9614(9) 0.068(2) Uani 1 1 d . . . . .
H18 H 0.598230 0.238158 1.035834 0.081 Uiso 1 1 calc R U . . .
C6 C 0.2506(8) 0.4213(7) 0.2024(7) 0.0484(14) Uani 1 1 d . . . . .
H6 H 0.317601 0.444111 0.125592 0.058 Uiso 1 1 calc R U . . .
C42 C 1.0432(8) 0.7153(10) 0.2623(8) 0.062(2) Uani 1 1 d . . . . .
H42 H 1.125156 0.715090 0.272121 0.074 Uiso 1 1 calc R U . . .
C31 C -0.1712(9) 0.6084(10) 0.8793(8) 0.060(2) Uani 1 1 d . . . . .
H31 H -0.168130 0.617014 0.949146 0.072 Uiso 1 1 calc R U . . .
C5 C 0.0807(11) 0.4437(9) 0.1097(8) 0.062(2) Uani 1 1 d . . . . .
H5 H 0.151901 0.465289 0.035227 0.074 Uiso 1 1 calc R U . . .
C22 C 0.0944(10) 0.2564(11) 0.9040(9) 0.068(2) Uani 1 1 d . . . . .
H22A H 0.043333 0.329398 0.918243 0.082 Uiso 1 1 calc R U . . .
H22B H 0.043081 0.183780 0.963000 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1277(9) 0.2516(9) 0.7756(7) 0.0561(18) Uani 1 1 d . . . . .
H23 H 0.067596 0.306249 0.740996 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6889(9) 0.2474(8) 0.3454(7) 0.0549(16) Uani 1 1 d . . . . .
H11A H 0.676405 0.226107 0.429283 0.066 Uiso 1 1 calc R U . . .
H11B H 0.785707 0.249910 0.298289 0.066 Uiso 1 1 calc R U . . .
C37 C 0.5908(10) 0.7973(7) 0.6622(8) 0.0597(18) Uani 1 1 d . . . . .
H37A H 0.646685 0.802880 0.705397 0.072 Uiso 1 1 calc R U . . .
H37B H 0.647594 0.819611 0.577323 0.072 Uiso 1 1 calc R U . . .
C15 C 0.6921(8) 0.3770(7) 0.6419(7) 0.0499(15) Uani 1 1 d . . . . .
H15 H 0.757909 0.409046 0.565726 0.060 Uiso 1 1 calc R U . . .
C44 C 1.1663(10) 0.7718(12) 0.0413(9) 0.069(2) Uani 1 1 d . . . . .
H44 H 1.159075 0.787917 -0.032790 0.083 Uiso 1 1 calc R U . . .
C12 C 0.6209(11) 0.1485(9) 0.3258(12) 0.074(3) Uani 1 1 d . . . . .
H12A H 0.616603 0.178134 0.246743 0.089 Uiso 1 1 calc R U . . .
H12B H 0.528402 0.134631 0.384518 0.089 Uiso 1 1 calc R U . . .
C24 C 0.1229(11) 0.1216(10) 0.7642(10) 0.071(2) Uani 1 1 d . . . . .
H24A H 0.173615 0.122851 0.681261 0.086 Uiso 1 1 calc R U . . .
H24B H 0.167771 0.065371 0.812610 0.086 Uiso 1 1 calc R U . . .
C50 C 0.3648(13) 0.8401(12) 0.2663(13) 0.092(4) Uani 1 1 d D . . . .
H50A H 0.299217 0.853220 0.228312 0.111 Uiso 1 1 calc R U . . .
H50B H 0.314551 0.820947 0.352269 0.111 Uiso 1 1 calc R U . . .
C25 C -0.0161(16) 0.0742(12) 0.8017(14) 0.090(3) Uani 1 1 d . . . . .
H25A H -0.060250 0.130609 0.752751 0.109 Uiso 1 1 calc R U . . .
H25B H -0.066698 0.074458 0.884227 0.109 Uiso 1 1 calc R U . . .
C38 C 0.4789(16) 0.8872(11) 0.6831(16) 0.090(4) Uani 1 1 d . . . . .
H38A H 0.410702 0.854850 0.762908 0.108 Uiso 1 1 calc R U . . .
H38B H 0.436351 0.896030 0.625866 0.108 Uiso 1 1 calc R U . . .
C13 C 0.8509(18) 0.0427(15) 0.2023(19) 0.114(6) Uani 1 1 d . . . . .
H13A H 0.821243 0.086328 0.138479 0.171 Uiso 1 1 calc R U . . .
H13B H 0.896040 -0.031113 0.186443 0.171 Uiso 1 1 calc R U . . .
H13C H 0.912762 0.094028 0.207707 0.171 Uiso 1 1 calc R U . . .
O12 O 0.6757(6) 0.7559(7) 0.1036(5) 0.0582(14) Uani 1 1 d . . . . .
C48 C 0.5392(9) 0.7440(10) 0.1082(8) 0.0603(19) Uani 1 1 d . . . . .
H48A H 0.530651 0.671446 0.086304 0.072 Uiso 1 1 calc R U . . .
H48B H 0.516049 0.816171 0.054962 0.072 Uiso 1 1 calc R U . . .
C26 C 0.045(4) -0.050(3) 0.631(3) 0.176(11) Uani 1 1 d . U . . .
H26A H -0.005475 0.012640 0.594974 0.265 Uiso 1 1 calc R U . . .
H26B H 0.041059 -0.124656 0.611202 0.265 Uiso 1 1 calc R U . . .
H26C H 0.138127 -0.023534 0.600172 0.265 Uiso 1 1 calc R U . . .
C51 C 0.4438(17) 0.9563(14) 0.2253(19) 0.108(5) Uani 1 1 d D . . . .
H51C H 0.492367 0.977177 0.139052 0.130 Uiso 0.5 1 calc R U P A 2
H51D H 0.510625 0.943374 0.262083 0.130 Uiso 0.5 1 calc R U P A 2
H51A H 0.472754 0.993675 0.139365 0.130 Uiso 0.5 1 calc R U P B 1
H51B H 0.521933 0.944486 0.248377 0.130 Uiso 0.5 1 calc R U P B 1
S4B S 0.3371(9) 1.0841(5) 0.2625(11) 0.095(2) Uani 0.5 1 d . . P C 2
C52B C 0.167(6) 1.063(5) 0.277(6) 0.141(15) Uani 0.5 1 d . U P C 2
H52A H 0.126086 1.142379 0.259934 0.211 Uiso 0.5 1 calc R U P C 2
H52B H 0.115335 1.015783 0.357631 0.211 Uiso 0.5 1 calc R U P C 2
H52C H 0.168172 1.020832 0.221800 0.211 Uiso 0.5 1 calc R U P C 2
S4A S 0.2818(16) 1.0632(11) 0.3288(14) 0.126(4) Uani 0.5 1 d . U P C 1
C52A C 0.212(4) 1.087(3) 0.200(4) 0.106(9) Uani 0.5 1 d . U P C 1
H52D H 0.236581 1.017771 0.167438 0.160 Uiso 0.5 1 calc R U P C 1
H52E H 0.251636 1.160958 0.136898 0.160 Uiso 0.5 1 calc R U P C 1
H52F H 0.115197 1.093636 0.231499 0.160 Uiso 0.5 1 calc R U P C 1
C39 C 0.578(3) 1.0011(19) 0.800(2) 0.136(7) Uani 1 1 d . U . . .
H39A H 0.647786 1.057386 0.786249 0.205 Uiso 1 1 calc R U . . .
H39B H 0.611290 0.918405 0.814951 0.205 Uiso 1 1 calc R U . . .
H39C H 0.499149 1.007926 0.867820 0.205 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 O1 1.902(6) . ?
Cu1 O4 1.912(6) . ?
Cu1 N2 1.965(6) . ?
Cu1 N1 1.969(6) . ?
Cu2 O10 1.908(6) . ?
Cu2 O7 1.911(6) . ?
Cu2 N4 1.968(6) . ?
Cu2 N3 1.971(6) . ?
S1 C13 1.754(17) . ?
S1 C12 1.811(10) . ?
S3 C39 1.80(2) . ?
S3 C38 1.814(13) . ?
S2 C26 1.80(3) . ?
S2 C25 1.808(13) . ?
O10 C40 1.279(9) . ?
O1 C1 1.308(9) . ?
O3 C8 1.345(8) . ?
O3 C9 1.443(10) . ?
O9 C34 1.348(9) . ?
O9 C35 1.467(9) . ?
O4 C14 1.300(9) . ?
O7 C27 1.304(9) . ?
N2 C21 1.284(10) . ?
N2 C23 1.491(11) . ?
O6 C21 1.337(10) . ?
O6 C22 1.482(12) . ?
N3 C34 1.292(9) . ?
N3 C36 1.492(9) . ?
N1 C8 1.289(9) . ?
N1 C10 1.475(8) . ?
O8 C31 1.197(13) . ?
N4 C47 1.276(9) . ?
N4 C49 1.488(10) . ?
O2 C5 1.186(14) . ?
O5 C18 1.203(15) . ?
C34 C33 1.443(10) . ?
C33 C32 1.401(9) . ?
C33 C27 1.413(10) . ?
C21 C20 1.448(11) . ?
C20 C19 1.403(10) . ?
C20 C14 1.427(10) . ?
C40 C41 1.411(11) . ?
C40 C46 1.415(10) . ?
C8 C7 1.459(10) . ?
O11 C44 1.216(15) . ?
C29 C28 1.372(10) . ?
C29 C30 1.397(11) . ?
C29 H29 0.9300 . ?
C7 C6 1.396(10) . ?
C7 C1 1.433(10) . ?
C17 C16 1.397(13) . ?
C17 C19 1.413(13) . ?
C17 C18 1.450(11) . ?
C14 C15 1.410(11) . ?
C46 C45 1.406(10) . ?
C46 C47 1.455(10) . ?
C4 C6 1.375(11) . ?
C4 C3 1.396(12) . ?
C4 C5 1.473(10) . ?
C35 C36 1.524(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C30 C32 1.386(11) . ?
C30 C31 1.482(11) . ?
C1 C2 1.385(11) . ?
C27 C28 1.413(10) . ?
C28 H28 0.9300 . ?
C9 C10 1.527(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.520(10) . ?
C10 H10 0.9800 . ?
C43 C45 1.374(12) . ?
C43 C42 1.414(13) . ?
C43 C44 1.443(11) . ?
C3 C2 1.379(11) . ?
C3 H3 0.9300 . ?
C36 C37 1.530(10) . ?
C36 H36 0.9800 . ?
C47 O12 1.347(9) . ?
C19 H19 0.9300 . ?
C49 C50 1.491(13) . ?
C49 C48 1.534(12) . ?
C49 H49 0.9800 . ?
C45 H45 0.9300 . ?
C32 H32 0.9300 . ?
C2 H2 0.9300 . ?
C16 C15 1.376(11) . ?
C16 H16 0.9300 . ?
C41 C42 1.376(12) . ?
C41 H41 0.9300 . ?
C18 H18 0.9300 . ?
C6 H6 0.9300 . ?
C42 H42 0.9300 . ?
C31 H31 0.9300 . ?
C5 H5 0.9300 . ?
C22 C23 1.537(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.537(15) . ?
C23 H23 0.9800 . ?
C11 C12 1.527(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C37 C38 1.488(16) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C15 H15 0.9300 . ?
C44 H44 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C24 C25 1.477(18) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C50 C51 1.485(13) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O12 C48 1.455(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C51 S4B 1.815(18) . ?
C51 S4A 2.23(2) . ?
C51 H51C 0.9700 . ?
C51 H51D 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
S4B C52B 1.79(6) . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?
S4A C52A 1.98(4) . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
O1 Cu1 O4 174.3(3) . . ?
O1 Cu1 N2 88.4(3) . . ?
O4 Cu1 N2 91.8(3) . . ?
O1 Cu1 N1 91.5(2) . . ?
O4 Cu1 N1 89.2(2) . . ?
N2 Cu1 N1 171.2(3) . . ?
O10 Cu2 O7 167.4(3) . . ?
O10 Cu2 N4 91.4(2) . . ?
O7 Cu2 N4 90.3(3) . . ?
O10 Cu2 N3 90.3(2) . . ?
O7 Cu2 N3 91.8(2) . . ?
N4 Cu2 N3 162.8(2) . . ?
C13 S1 C12 100.1(7) . . ?
C39 S3 C38 99.9(9) . . ?
C26 S2 C25 100.2(12) . . ?
C40 O10 Cu2 129.7(5) . . ?
C1 O1 Cu1 129.6(5) . . ?
C8 O3 C9 106.8(6) . . ?
C34 O9 C35 106.8(5) . . ?
C14 O4 Cu1 128.8(5) . . ?
C27 O7 Cu2 128.7(5) . . ?
C21 N2 C23 108.1(6) . . ?
C21 N2 Cu1 125.6(6) . . ?
C23 N2 Cu1 126.1(5) . . ?
C21 O6 C22 106.6(6) . . ?
C34 N3 C36 108.2(6) . . ?
C34 N3 Cu2 124.7(5) . . ?
C36 N3 Cu2 127.1(5) . . ?
C8 N1 C10 108.8(6) . . ?
C8 N1 Cu1 124.8(5) . . ?
C10 N1 Cu1 126.4(5) . . ?
C47 N4 C49 107.8(6) . . ?
C47 N4 Cu2 125.9(5) . . ?
C49 N4 Cu2 126.2(5) . . ?
N3 C34 O9 115.8(6) . . ?
N3 C34 C33 127.2(7) . . ?
O9 C34 C33 117.0(6) . . ?
C32 C33 C27 119.6(7) . . ?
C32 C33 C34 119.1(6) . . ?
C27 C33 C34 121.3(6) . . ?
N2 C21 O6 116.3(7) . . ?
N2 C21 C20 126.9(7) . . ?
O6 C21 C20 116.7(7) . . ?
C19 C20 C14 120.4(7) . . ?
C19 C20 C21 118.4(7) . . ?
C14 C20 C21 121.1(6) . . ?
O10 C40 C41 117.1(7) . . ?
O10 C40 C46 125.8(7) . . ?
C41 C40 C46 117.1(7) . . ?
N1 C8 O3 115.6(6) . . ?
N1 C8 C7 127.4(6) . . ?
O3 C8 C7 116.9(6) . . ?
C28 C29 C30 120.6(7) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C6 C7 C1 119.4(7) . . ?
C6 C7 C8 120.1(6) . . ?
C1 C7 C8 120.4(6) . . ?
C16 C17 C19 118.8(7) . . ?
C16 C17 C18 122.4(9) . . ?
C19 C17 C18 118.8(9) . . ?
O4 C14 C15 118.3(7) . . ?
O4 C14 C20 123.9(7) . . ?
C15 C14 C20 117.8(6) . . ?
C45 C46 C40 120.0(7) . . ?
C45 C46 C47 120.1(7) . . ?
C40 C46 C47 119.9(6) . . ?
C6 C4 C3 119.2(7) . . ?
C6 C4 C5 120.3(8) . . ?
C3 C4 C5 120.4(8) . . ?
O9 C35 C36 103.9(6) . . ?
O9 C35 H35A 111.0 . . ?
C36 C35 H35A 111.0 . . ?
O9 C35 H35B 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C32 C30 C29 119.0(7) . . ?
C32 C30 C31 118.8(7) . . ?
C29 C30 C31 122.1(7) . . ?
O1 C1 C2 118.4(7) . . ?
O1 C1 C7 123.7(7) . . ?
C2 C1 C7 117.9(7) . . ?
O7 C27 C28 118.2(6) . . ?
O7 C27 C33 123.9(6) . . ?
C28 C27 C33 118.0(6) . . ?
C29 C28 C27 121.4(7) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
O3 C9 C10 104.8(5) . . ?
O3 C9 H9A 110.8 . . ?
C10 C9 H9A 110.8 . . ?
O3 C9 H9B 110.8 . . ?
C10 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
N1 C10 C11 113.2(6) . . ?
N1 C10 C9 102.0(5) . . ?
C11 C10 C9 114.6(6) . . ?
N1 C10 H10 108.9 . . ?
C11 C10 H10 108.9 . . ?
C9 C10 H10 108.9 . . ?
C45 C43 C42 118.8(7) . . ?
C45 C43 C44 120.6(8) . . ?
C42 C43 C44 120.5(8) . . ?
C2 C3 C4 120.4(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
N3 C36 C35 102.6(6) . . ?
N3 C36 C37 112.6(6) . . ?
C35 C36 C37 113.6(7) . . ?
N3 C36 H36 109.3 . . ?
C35 C36 H36 109.3 . . ?
C37 C36 H36 109.3 . . ?
N4 C47 O12 116.6(6) . . ?
N4 C47 C46 127.3(6) . . ?
O12 C47 C46 116.1(6) . . ?
C20 C19 C17 120.3(8) . . ?
C20 C19 H19 119.9 . . ?
C17 C19 H19 119.9 . . ?
N4 C49 C50 112.4(8) . . ?
N4 C49 C48 102.5(6) . . ?
C50 C49 C48 117.1(9) . . ?
N4 C49 H49 108.1 . . ?
C50 C49 H49 108.1 . . ?
C48 C49 H49 108.1 . . ?
C43 C45 C46 121.7(8) . . ?
C43 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C30 C32 C33 121.4(7) . . ?
C30 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C15 C16 C17 121.3(8) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C42 C41 C40 122.5(8) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
O5 C18 C17 125.6(11) . . ?
O5 C18 H18 117.2 . . ?
C17 C18 H18 117.2 . . ?
C4 C6 C7 121.3(7) . . ?
C4 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C41 C42 C43 119.8(8) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
O8 C31 C30 124.4(9) . . ?
O8 C31 H31 117.8 . . ?
C30 C31 H31 117.8 . . ?
O2 C5 C4 126.8(10) . . ?
O2 C5 H5 116.6 . . ?
C4 C5 H5 116.6 . . ?
O6 C22 C23 102.4(7) . . ?
O6 C22 H22A 111.3 . . ?
C23 C22 H22A 111.3 . . ?
O6 C22 H22B 111.3 . . ?
C23 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
N2 C23 C22 101.9(7) . . ?
N2 C23 C24 109.7(7) . . ?
C22 C23 C24 114.7(8) . . ?
N2 C23 H23 110.1 . . ?
C22 C23 H23 110.1 . . ?
C24 C23 H23 110.1 . . ?
C10 C11 C12 111.5(7) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C38 C37 C36 113.6(8) . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C16 C15 C14 121.4(7) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
O11 C44 C43 126.5(10) . . ?
O11 C44 H44 116.7 . . ?
C43 C44 H44 116.7 . . ?
C11 C12 S1 112.8(7) . . ?
C11 C12 H12A 109.0 . . ?
S1 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
S1 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C25 C24 C23 113.9(10) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C51 C50 C49 114.4(11) . . ?
C51 C50 H50A 108.7 . . ?
C49 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C24 C25 S2 115.6(10) . . ?
C24 C25 H25A 108.4 . . ?
S2 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
S2 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C37 C38 S3 113.3(9) . . ?
C37 C38 H38A 108.9 . . ?
S3 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
S3 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C47 O12 C48 106.9(6) . . ?
O12 C48 C49 103.4(6) . . ?
O12 C48 H48A 111.1 . . ?
C49 C48 H48A 111.1 . . ?
O12 C48 H48B 111.1 . . ?
C49 C48 H48B 111.1 . . ?
H48A C48 H48B 109.1 . . ?
S2 C26 H26A 109.5 . . ?
S2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C50 C51 S4B 112.6(11) . . ?
C50 C51 S4A 97.9(10) . . ?
C50 C51 H51C 109.1 . . ?
S4B C51 H51C 109.1 . . ?
C50 C51 H51D 109.1 . . ?
S4B C51 H51D 109.1 . . ?
H51C C51 H51D 107.8 . . ?
C50 C51 H51A 112.2 . . ?
S4A C51 H51A 112.2 . . ?
C50 C51 H51B 112.2 . . ?
S4A C51 H51B 112.2 . . ?
H51A C51 H51B 109.8 . . ?
C52B S4B C51 111.8(19) . . ?
S4B C52B H52A 109.5 . . ?
S4B C52B H52B 109.5 . . ?
H52A C52B H52B 109.5 . . ?
S4B C52B H52C 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
C52A S4A C51 84.3(12) . . ?
S4A C52A H52D 109.5 . . ?
S4A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
S4A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
S3 C39 H39A 109.5 . . ?
S3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
S3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
C36 N3 C34 O9 -3.9(9) . . . . ?
Cu2 N3 C34 O9 172.9(5) . . . . ?
C36 N3 C34 C33 175.1(6) . . . . ?
Cu2 N3 C34 C33 -8.1(10) . . . . ?
C35 O9 C34 N3 -7.2(9) . . . . ?
C35 O9 C34 C33 173.7(6) . . . . ?
N3 C34 C33 C32 -168.7(7) . . . . ?
O9 C34 C33 C32 10.3(10) . . . . ?
N3 C34 C33 C27 11.4(11) . . . . ?
O9 C34 C33 C27 -169.6(6) . . . . ?
C23 N2 C21 O6 -6.2(10) . . . . ?
Cu1 N2 C21 O6 179.1(6) . . . . ?
C23 N2 C21 C20 170.0(7) . . . . ?
Cu1 N2 C21 C20 -4.7(11) . . . . ?
C22 O6 C21 N2 -8.4(11) . . . . ?
C22 O6 C21 C20 175.0(7) . . . . ?
N2 C21 C20 C19 -170.0(8) . . . . ?
O6 C21 C20 C19 6.1(10) . . . . ?
N2 C21 C20 C14 8.1(12) . . . . ?
O6 C21 C20 C14 -175.7(7) . . . . ?
Cu2 O10 C40 C41 179.7(6) . . . . ?
Cu2 O10 C40 C46 0.0(11) . . . . ?
C10 N1 C8 O3 -4.1(8) . . . . ?
Cu1 N1 C8 O3 175.5(5) . . . . ?
C10 N1 C8 C7 173.8(6) . . . . ?
Cu1 N1 C8 C7 -6.7(10) . . . . ?
C9 O3 C8 N1 -5.3(8) . . . . ?
C9 O3 C8 C7 176.6(6) . . . . ?
N1 C8 C7 C6 178.5(7) . . . . ?
O3 C8 C7 C6 -3.8(10) . . . . ?
N1 C8 C7 C1 -5.3(11) . . . . ?
O3 C8 C7 C1 172.5(6) . . . . ?
Cu1 O4 C14 C15 165.9(5) . . . . ?
Cu1 O4 C14 C20 -15.1(10) . . . . ?
C19 C20 C14 O4 -179.7(7) . . . . ?
C21 C20 C14 O4 2.2(11) . . . . ?
C19 C20 C14 C15 -0.7(10) . . . . ?
C21 C20 C14 C15 -178.8(6) . . . . ?
O10 C40 C46 C45 -179.5(7) . . . . ?
C41 C40 C46 C45 0.8(10) . . . . ?
O10 C40 C46 C47 2.7(11) . . . . ?
C41 C40 C46 C47 -177.0(7) . . . . ?
C34 O9 C35 C36 14.5(8) . . . . ?
C28 C29 C30 C32 1.2(11) . . . . ?
C28 C29 C30 C31 178.3(8) . . . . ?
Cu1 O1 C1 C2 -169.3(6) . . . . ?
Cu1 O1 C1 C7 10.4(12) . . . . ?
C6 C7 C1 O1 -179.9(7) . . . . ?
C8 C7 C1 O1 3.8(11) . . . . ?
C6 C7 C1 C2 -0.3(11) . . . . ?
C8 C7 C1 C2 -176.6(7) . . . . ?
Cu2 O7 C27 C28 162.8(6) . . . . ?
Cu2 O7 C27 C33 -16.7(10) . . . . ?
C32 C33 C27 O7 -178.3(7) . . . . ?
C34 C33 C27 O7 1.6(11) . . . . ?
C32 C33 C27 C28 2.2(10) . . . . ?
C34 C33 C27 C28 -177.9(6) . . . . ?
C30 C29 C28 C27 -1.1(12) . . . . ?
O7 C27 C28 C29 179.8(7) . . . . ?
C33 C27 C28 C29 -0.6(11) . . . . ?
C8 O3 C9 C10 11.8(8) . . . . ?
C8 N1 C10 C11 -112.8(7) . . . . ?
Cu1 N1 C10 C11 67.7(8) . . . . ?
C8 N1 C10 C9 10.9(7) . . . . ?
Cu1 N1 C10 C9 -168.6(5) . . . . ?
O3 C9 C10 N1 -13.4(7) . . . . ?
O3 C9 C10 C11 109.3(7) . . . . ?
C6 C4 C3 C2 -1.6(12) . . . . ?
C5 C4 C3 C2 177.6(8) . . . . ?
C34 N3 C36 C35 12.6(8) . . . . ?
Cu2 N3 C36 C35 -164.0(5) . . . . ?
C34 N3 C36 C37 -109.8(7) . . . . ?
Cu2 N3 C36 C37 73.5(8) . . . . ?
O9 C35 C36 N3 -16.0(7) . . . . ?
O9 C35 C36 C37 105.8(8) . . . . ?
C49 N4 C47 O12 -5.7(9) . . . . ?
Cu2 N4 C47 O12 178.4(5) . . . . ?
C49 N4 C47 C46 174.2(7) . . . . ?
Cu2 N4 C47 C46 -1.7(11) . . . . ?
C45 C46 C47 N4 -179.6(7) . . . . ?
C40 C46 C47 N4 -1.8(11) . . . . ?
C45 C46 C47 O12 0.3(10) . . . . ?
C40 C46 C47 O12 178.1(6) . . . . ?
C14 C20 C19 C17 -0.2(11) . . . . ?
C21 C20 C19 C17 177.9(7) . . . . ?
C16 C17 C19 C20 0.0(11) . . . . ?
C18 C17 C19 C20 -177.8(8) . . . . ?
C47 N4 C49 C50 -112.9(9) . . . . ?
Cu2 N4 C49 C50 63.1(11) . . . . ?
C47 N4 C49 C48 13.8(9) . . . . ?
Cu2 N4 C49 C48 -170.3(6) . . . . ?
C42 C43 C45 C46 -2.1(13) . . . . ?
C44 C43 C45 C46 179.8(8) . . . . ?
C40 C46 C45 C43 0.9(11) . . . . ?
C47 C46 C45 C43 178.7(7) . . . . ?
C29 C30 C32 C33 0.4(11) . . . . ?
C31 C30 C32 C33 -176.8(7) . . . . ?
C27 C33 C32 C30 -2.1(10) . . . . ?
C34 C33 C32 C30 178.0(7) . . . . ?
C4 C3 C2 C1 2.5(14) . . . . ?
O1 C1 C2 C3 178.1(8) . . . . ?
C7 C1 C2 C3 -1.5(12) . . . . ?
C19 C17 C16 C15 1.3(12) . . . . ?
C18 C17 C16 C15 179.0(9) . . . . ?
O10 C40 C41 C42 178.8(9) . . . . ?
C46 C40 C41 C42 -1.5(14) . . . . ?
C16 C17 C18 O5 -0.4(16) . . . . ?
C19 C17 C18 O5 177.3(10) . . . . ?
C3 C4 C6 C7 -0.2(11) . . . . ?
C5 C4 C6 C7 -179.4(7) . . . . ?
C1 C7 C6 C4 1.2(11) . . . . ?
C8 C7 C6 C4 177.5(6) . . . . ?
C40 C41 C42 C43 0.4(16) . . . . ?
C45 C43 C42 C41 1.4(14) . . . . ?
C44 C43 C42 C41 179.6(10) . . . . ?
C32 C30 C31 O8 179.7(9) . . . . ?
C29 C30 C31 O8 2.6(15) . . . . ?
C6 C4 C5 O2 179.9(10) . . . . ?
C3 C4 C5 O2 0.8(16) . . . . ?
C21 O6 C22 C23 18.3(10) . . . . ?
C21 N2 C23 C22 17.2(9) . . . . ?
Cu1 N2 C23 C22 -168.1(6) . . . . ?
C21 N2 C23 C24 -104.7(8) . . . . ?
Cu1 N2 C23 C24 70.0(9) . . . . ?
O6 C22 C23 N2 -20.8(9) . . . . ?
O6 C22 C23 C24 97.6(9) . . . . ?
N1 C10 C11 C12 52.4(9) . . . . ?
C9 C10 C11 C12 -64.1(9) . . . . ?
N3 C36 C37 C38 56.8(11) . . . . ?
C35 C36 C37 C38 -59.2(11) . . . . ?
C17 C16 C15 C14 -2.3(12) . . . . ?
O4 C14 C15 C16 -179.0(7) . . . . ?
C20 C14 C15 C16 2.0(11) . . . . ?
C45 C43 C44 O11 177.1(12) . . . . ?
C42 C43 C44 O11 -1.0(18) . . . . ?
C10 C11 C12 S1 168.3(6) . . . . ?
C13 S1 C12 C11 -74.1(12) . . . . ?
N2 C23 C24 C25 -168.4(10) . . . . ?
C22 C23 C24 C25 77.7(13) . . . . ?
N4 C49 C50 C51 61.1(15) . . . . ?
C48 C49 C50 C51 -57.3(14) . . . . ?
C23 C24 C25 S2 -179.4(8) . . . . ?
C26 S2 C25 C24 -68.1(16) . . . . ?
C36 C37 C38 S3 166.6(8) . . . . ?
C39 S3 C38 C37 -69.1(14) . . . . ?
N4 C47 O12 C48 -5.7(9) . . . . ?
C46 C47 O12 C48 174.4(7) . . . . ?
C47 O12 C48 C49 13.8(9) . . . . ?
N4 C49 C48 O12 -16.3(9) . . . . ?
C50 C49 C48 O12 107.2(9) . . . . ?
C49 C50 C51 S4B -178.8(10) . . . . ?
C49 C50 C51 S4A -165.5(9) . . . . ?
C50 C51 S4B C52B -26(3) . . . . ?

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
C9 H9B O5 0.97 2.59 3.441(11) 146.6 1_554 yes
C5 H5 O9 0.93 2.63 3.497(12) 156.2 1_554 yes
C37 H37B S1 0.97 2.97 3.821(9) 146.9 1_565 yes
C24 H24A O1 0.97 2.55 3.136(12) 118.5 . yes
C51 H51D^b S1 0.97 2.87 3.788(18) 158.5 1_565 yes

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.085

