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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2086139'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H38 Cu N4 O8 S12'
_chemical_formula_weight         1199.04

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.0590(19)
_cell_length_b                   9.0771(6)
_cell_length_c                   25.3307(18)
_cell_angle_alpha                90
_cell_angle_beta                 112.705(4)
_cell_angle_gamma                90
_cell_volume                     5103.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9187
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.70

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             2460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35394
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5820
_reflns_number_gt                3855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+19.6645P] 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         5820
_refine_ls_number_parameters     380
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_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 0.000000 0.16904(6) 0.250000 0.03736(17) Uani 1 2 d S T P . .
S1 S -0.00969(5) 0.25860(16) 0.42489(4) 0.0634(3) Uani 1 1 d . . . . .
S2 S -0.06254(5) 0.15764(15) 0.50583(4) 0.0650(3) Uani 1 1 d . . . . .
S3 S 0.10219(5) 0.39193(18) 0.52259(5) 0.0744(4) Uani 1 1 d . . . . .
O1 O -0.05872(12) 0.1734(3) 0.31257(10) 0.0570(7) Uani 1 1 d . . . . .
O2 O -0.14408(13) 0.0668(4) 0.30595(12) 0.0753(10) Uani 1 1 d . . . . .
O3 O -0.19185(14) -0.0032(5) 0.37095(15) 0.0923(12) Uani 1 1 d . . . . .
H3 H -0.175429 0.024473 0.348787 0.138 Uiso 1 1 calc R U . . .
O4 O -0.17309(16) 0.0109(5) 0.46314(15) 0.0897(12) Uani 1 1 d . . . . .
N1 N 0.05616(12) 0.3252(3) 0.29892(12) 0.0389(7) Uani 1 1 d . . . . .
N2 N 0.05560(13) 0.0134(3) 0.29951(11) 0.0378(7) Uani 1 1 d . . . . .
C1 C -0.07595(16) 0.1551(5) 0.39681(15) 0.0511(10) Uani 1 1 d . . . . .
C2 C -0.10091(17) 0.1118(5) 0.43338(16) 0.0545(10) Uani 1 1 d . . . . .
C3 C -0.00250(18) 0.2459(5) 0.49625(16) 0.0548(10) Uani 1 1 d . . . . .
C4 C 0.04553(19) 0.3016(5) 0.53814(16) 0.0591(11) Uani 1 1 d . . . . .
C9 C -0.09433(17) 0.1307(5) 0.33336(16) 0.0538(10) Uani 1 1 d . . . . .
C10 C -0.1583(2) 0.0336(6) 0.4230(2) 0.0725(14) Uani 1 1 d . . . . .
C11 C 0.11558(15) 0.3229(4) 0.31112(15) 0.0429(8) Uani 1 1 d . . . . .
H11 H 0.130544 0.257676 0.290371 0.052 Uiso 1 1 calc R U . . .
C12 C 0.15587(17) 0.4115(4) 0.35263(16) 0.0495(10) Uani 1 1 d . . . . .
H12 H 0.197565 0.407588 0.359572 0.059 Uiso 1 1 calc R U . . .
C13 C 0.13542(17) 0.5064(4) 0.38427(16) 0.0496(10) Uani 1 1 d . . . . .
C14 C 0.07416(19) 0.5110(4) 0.37010(17) 0.0550(10) Uani 1 1 d . . . . .
H14 H 0.057942 0.576360 0.389749 0.066 Uiso 1 1 calc R U . . .
C15 C 0.03610(17) 0.4209(4) 0.32742(17) 0.0483(9) Uani 1 1 d . . . . .
H15 H -0.006054 0.427414 0.318031 0.058 Uiso 1 1 calc R U . . .
C16 C 0.08000(18) -0.0879(4) 0.27679(15) 0.0487(10) Uani 1 1 d . . . . .
H16 H 0.065049 -0.096911 0.236316 0.058 Uiso 1 1 calc R U . . .
C17 C 0.12602(19) -0.1802(4) 0.30956(17) 0.0547(10) Uani 1 1 d . . . . .
H17 H 0.142173 -0.250769 0.291688 0.066 Uiso 1 1 calc R U . . .
C18 C 0.14849(17) -0.1691(4) 0.36870(16) 0.0484(10) Uani 1 1 d . . . . .
C19 C 0.12239(17) -0.0667(4) 0.39197(14) 0.0451(9) Uani 1 1 d . . . . .
H19 H 0.136083 -0.056947 0.432355 0.054 Uiso 1 1 calc R U . . .
C20 C 0.07660(16) 0.0216(4) 0.35705(14) 0.0408(8) Uani 1 1 d . . . . .
H20 H 0.059054 0.091038 0.374086 0.049 Uiso 1 1 calc R U . . .
C21 C 0.17764(19) 0.6031(4) 0.43079(17) 0.0613(12) Uani 1 1 d . . . . .
H21A H 0.212758 0.544243 0.455329 0.074 Uiso 1 1 calc R U . . .
H21B H 0.156707 0.640005 0.454993 0.074 Uiso 1 1 calc R U . . .
C22 C 0.19966(19) -0.2654(4) 0.40572(19) 0.0647(13) Uani 1 1 d . . . . .
H22A H 0.227958 -0.205684 0.437427 0.078 Uiso 1 1 calc R U . . .
H22B H 0.221841 -0.302611 0.382672 0.078 Uiso 1 1 calc R U . . .
S4 S 0.06816(13) 0.3006(5) 0.61186(14) 0.0621(9) Uani 0.594(3) 1 d . . P A 1
S5 S 0.2380(2) 0.4153(6) 0.5986(2) 0.108(2) Uani 0.594(3) 1 d . . P A 1
S6 S 0.19378(12) 0.3135(4) 0.70166(10) 0.0960(11) Uani 0.594(3) 1 d . . P A 1
C5 C 0.1625(3) 0.3714(9) 0.5879(3) 0.057(2) Uani 0.594(3) 1 d . . P A 1
C6 C 0.1455(3) 0.3318(10) 0.6298(3) 0.063(2) Uani 0.594(3) 1 d . . P A 1
C7 C 0.2433(4) 0.3008(10) 0.5379(4) 0.078(2) Uani 0.594(3) 1 d . U P A 1
H7A H 0.238789 0.196258 0.545062 0.118 Uiso 0.594(3) 1 calc R U P A 1
H7B H 0.282538 0.316976 0.535592 0.118 Uiso 0.594(3) 1 calc R U P A 1
H7C H 0.211177 0.330135 0.501705 0.118 Uiso 0.594(3) 1 calc R U P A 1
C8 C 0.2101(5) 0.5045(12) 0.7216(4) 0.095(3) Uani 0.594(3) 1 d . U P A 1
H8A H 0.234952 0.545386 0.702213 0.143 Uiso 0.594(3) 1 calc R U P A 1
H8B H 0.231995 0.511748 0.763092 0.143 Uiso 0.594(3) 1 calc R U P A 1
H8C H 0.172358 0.559904 0.710192 0.143 Uiso 0.594(3) 1 calc R U P A 1
S4' S 0.04461(19) 0.2874(5) 0.6100(2) 0.0510(10) Uani 0.406(3) 1 d . . P A 2
S5' S 0.19774(13) 0.5414(3) 0.60911(13) 0.0634(9) Uani 0.406(3) 1 d . . P A 2
S6' S 0.13375(16) 0.4589(4) 0.70489(12) 0.0746(11) Uani 0.406(3) 1 d . . P A 2
C5' C 0.1330(5) 0.4364(12) 0.5961(4) 0.049(2) Uani 0.406(3) 1 d . . P A 2
C6' C 0.1091(5) 0.4023(12) 0.6337(4) 0.049(2) Uani 0.406(3) 1 d . . P A 2
C7' C 0.2353(7) 0.3953(16) 0.5912(6) 0.021(2) Uani 0.406(3) 1 d . U P A 2
H7'1 H 0.274349 0.378711 0.622552 0.032 Uiso 0.406(3) 1 calc R U P A 2
H7'2 H 0.241612 0.420142 0.556253 0.032 Uiso 0.406(3) 1 calc R U P A 2
H7'3 H 0.210854 0.305654 0.584751 0.032 Uiso 0.406(3) 1 calc R U P A 2
C8' C 0.2001(7) 0.3677(19) 0.7331(8) 0.096(5) Uani 0.406(3) 1 d . U P A 2
H8'1 H 0.193058 0.261934 0.725730 0.144 Uiso 0.406(3) 1 calc R U P A 2
H8'2 H 0.218324 0.384884 0.774492 0.144 Uiso 0.406(3) 1 calc R U P A 2
H8'3 H 0.227341 0.403344 0.715467 0.144 Uiso 0.406(3) 1 calc R U P A 2


_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 N2 2.016(3) . ?
Cu1 N2 2.016(3) 2 ?
Cu1 N1 2.020(3) 2 ?
Cu1 N1 2.020(3) . ?
S1 C1 1.748(4) . ?
S1 C3 1.752(4) . ?
S2 C3 1.749(5) . ?
S2 C2 1.756(4) . ?
S3 C5 1.739(6) . ?
S3 C4 1.761(5) . ?
S3 C5' 1.764(10) . ?
O1 C9 1.229(5) . ?
O2 C9 1.269(5) . ?
O3 C10 1.297(5) . ?
O3 H3 0.8400 . ?
O4 C10 1.218(5) . ?
N1 C15 1.333(5) . ?
N1 C11 1.341(4) . ?
N2 C16 1.335(5) . ?
N2 C20 1.348(4) . ?
C1 C2 1.343(6) . ?
C1 C9 1.510(5) . ?
C2 C10 1.482(6) . ?
C3 C4 1.331(6) . ?
C4 S4 1.732(5) . ?
C4 S4' 1.834(6) . ?
C11 C12 1.380(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 C21 1.506(5) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(6) . ?
C18 C22 1.506(5) . ?
C19 C20 1.373(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.539(6) 1_565 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
S4 C6 1.761(8) . ?
S5 C5 1.775(8) . ?
S5 C7 1.900(10) . ?
S6 C6 1.748(7) . ?
S6 C8 1.805(11) . ?
C5 C6 1.325(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
S4' C6' 1.771(11) . ?
S5' C5' 1.745(11) . ?
S5' C7' 1.760(12) . ?
S6' C8' 1.693(17) . ?
S6' C6' 1.743(10) . ?
C5' C6' 1.326(14) . ?
C7' H7'1 0.9800 . ?
C7' H7'2 0.9800 . ?
C7' H7'3 0.9800 . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N2 91.01(15) . 2 ?
N2 Cu1 N1 179.32(13) . 2 ?
N2 Cu1 N1 89.09(10) 2 2 ?
N2 Cu1 N1 89.09(10) . . ?
N2 Cu1 N1 179.32(13) 2 . ?
N1 Cu1 N1 90.82(15) 2 . ?
C1 S1 C3 95.5(2) . . ?
C3 S2 C2 95.33(19) . . ?
C5 S3 C4 99.8(3) . . ?
C4 S3 C5' 85.2(4) . . ?
C10 O3 H3 109.5 . . ?
C15 N1 C11 117.5(3) . . ?
C15 N1 Cu1 119.5(2) . . ?
C11 N1 Cu1 122.1(2) . . ?
C16 N2 C20 117.4(3) . . ?
C16 N2 Cu1 120.7(2) . . ?
C20 N2 Cu1 121.1(2) . . ?
C2 C1 C9 131.8(4) . . ?
C2 C1 S1 117.2(3) . . ?
C9 C1 S1 111.0(3) . . ?
C1 C2 C10 130.7(4) . . ?
C1 C2 S2 117.2(3) . . ?
C10 C2 S2 112.1(3) . . ?
C4 C3 S2 125.0(3) . . ?
C4 C3 S1 120.5(4) . . ?
S2 C3 S1 114.5(2) . . ?
C3 C4 S4 132.3(4) . . ?
C3 C4 S3 120.5(3) . . ?
S4 C4 S3 107.2(2) . . ?
C3 C4 S4' 115.2(4) . . ?
S3 C4 S4' 124.2(3) . . ?
O1 C9 O2 125.2(4) . . ?
O1 C9 C1 116.3(3) . . ?
O2 C9 C1 118.5(4) . . ?
O4 C10 O3 122.5(5) . . ?
O4 C10 C2 119.1(4) . . ?
O3 C10 C2 118.4(4) . . ?
N1 C11 C12 122.6(4) . . ?
N1 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 116.8(3) . . ?
C14 C13 C21 121.2(4) . . ?
C12 C13 C21 122.1(4) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N1 C15 C14 122.7(4) . . ?
N1 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N2 C16 C17 122.9(3) . . ?
N2 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 117.4(3) . . ?
C19 C18 C22 121.6(4) . . ?
C17 C18 C22 121.0(4) . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N2 C20 C19 122.5(3) . . ?
N2 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C13 C21 C22 111.4(3) . 1_565 ?
C13 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 1_565 . ?
C13 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 1_565 . ?
H21A C21 H21B 108.0 . . ?
C18 C22 C21 112.2(4) . 1_545 ?
C18 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 1_545 . ?
C18 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 1_545 . ?
H22A C22 H22B 107.9 . . ?
C4 S4 C6 98.0(3) . . ?
C5 S5 C7 97.9(5) . . ?
C6 S6 C8 100.7(5) . . ?
C6 C5 S3 113.0(5) . . ?
C6 C5 S5 123.5(5) . . ?
S3 C5 S5 123.3(5) . . ?
C5 C6 S6 125.0(6) . . ?
C5 C6 S4 117.3(5) . . ?
S6 C6 S4 117.7(5) . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S6 C8 H8A 109.5 . . ?
S6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6' S4' C4 87.2(4) . . ?
C5' S5' C7' 92.8(7) . . ?
C8' S6' C6' 100.4(7) . . ?
C6' C5' S5' 126.5(8) . . ?
C6' C5' S3 125.7(8) . . ?
S5' C5' S3 107.8(6) . . ?
C5' C6' S6' 127.3(9) . . ?
C5' C6' S4' 117.4(8) . . ?
S6' C6' S4' 115.3(6) . . ?
S5' C7' H7'1 109.5 . . ?
S5' C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
S5' C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
S6' C8' H8'1 109.5 . . ?
S6' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
S6' C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?

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
C3 S1 C1 C2 4.4(4) . . . . ?
C3 S1 C1 C9 -175.3(3) . . . . ?
C9 C1 C2 C10 -5.3(8) . . . . ?
S1 C1 C2 C10 175.1(4) . . . . ?
C9 C1 C2 S2 177.2(4) . . . . ?
S1 C1 C2 S2 -2.5(5) . . . . ?
C3 S2 C2 C1 -0.9(4) . . . . ?
C3 S2 C2 C10 -178.8(4) . . . . ?
C2 S2 C3 C4 -176.6(4) . . . . ?
C2 S2 C3 S1 3.8(3) . . . . ?
C1 S1 C3 C4 175.6(4) . . . . ?
C1 S1 C3 S2 -4.9(3) . . . . ?
S2 C3 C4 S4 3.9(7) . . . . ?
S1 C3 C4 S4 -176.5(3) . . . . ?
S2 C3 C4 S3 -178.5(2) . . . . ?
S1 C3 C4 S3 1.1(6) . . . . ?
S2 C3 C4 S4' -2.4(6) . . . . ?
S1 C3 C4 S4' 177.2(3) . . . . ?
C5 S3 C4 C3 -156.8(5) . . . . ?
C5' S3 C4 C3 173.2(5) . . . . ?
C5 S3 C4 S4 21.4(4) . . . . ?
C5' S3 C4 S4' -2.5(5) . . . . ?
C2 C1 C9 O1 -173.4(5) . . . . ?
S1 C1 C9 O1 6.2(5) . . . . ?
C2 C1 C9 O2 5.6(7) . . . . ?
S1 C1 C9 O2 -174.8(4) . . . . ?
C1 C2 C10 O4 -176.9(5) . . . . ?
S2 C2 C10 O4 0.8(7) . . . . ?
C1 C2 C10 O3 0.6(8) . . . . ?
S2 C2 C10 O3 178.2(4) . . . . ?
C15 N1 C11 C12 2.0(5) . . . . ?
Cu1 N1 C11 C12 -167.6(3) . . . . ?
N1 C11 C12 C13 1.0(5) . . . . ?
C11 C12 C13 C14 -2.9(5) . . . . ?
C11 C12 C13 C21 178.8(3) . . . . ?
C12 C13 C14 C15 1.9(6) . . . . ?
C21 C13 C14 C15 -179.7(4) . . . . ?
C11 N1 C15 C14 -3.0(6) . . . . ?
Cu1 N1 C15 C14 166.8(3) . . . . ?
C13 C14 C15 N1 1.1(6) . . . . ?
C20 N2 C16 C17 -1.6(6) . . . . ?
Cu1 N2 C16 C17 168.4(3) . . . . ?
N2 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C16 C17 C18 C22 -178.5(4) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C22 C18 C19 C20 178.7(3) . . . . ?
C16 N2 C20 C19 1.8(5) . . . . ?
Cu1 N2 C20 C19 -168.2(3) . . . . ?
C18 C19 C20 N2 -0.4(5) . . . . ?
C14 C13 C21 C22 -103.4(5) . . . 1_565 ?
C12 C13 C21 C22 74.9(5) . . . 1_565 ?
C19 C18 C22 C21 79.9(5) . . . 1_545 ?
C17 C18 C22 C21 -100.3(5) . . . 1_545 ?
C3 C4 S4 C6 158.1(6) . . . . ?
S3 C4 S4 C6 -19.7(4) . . . . ?
C4 S3 C5 C6 -15.1(8) . . . . ?
C4 S3 C5 S5 170.3(6) . . . . ?
C7 S5 C5 C6 132.8(9) . . . . ?
C7 S5 C5 S3 -53.2(7) . . . . ?
S3 C5 C6 S6 -175.5(6) . . . . ?
S5 C5 C6 S6 -0.9(14) . . . . ?
S3 C5 C6 S4 2.5(11) . . . . ?
S5 C5 C6 S4 177.1(6) . . . . ?
C8 S6 C6 C5 72.3(10) . . . . ?
C8 S6 C6 S4 -105.7(6) . . . . ?
C4 S4 C6 C5 11.4(9) . . . . ?
C4 S4 C6 S6 -170.4(5) . . . . ?
C3 C4 S4' C6' -171.1(5) . . . . ?
S3 C4 S4' C6' 4.9(5) . . . . ?
C7' S5' C5' C6' 118.9(11) . . . . ?
C7' S5' C5' S3 -64.4(7) . . . . ?
C4 S3 C5' C6' -2.3(10) . . . . ?
C4 S3 C5' S5' -179.1(5) . . . . ?
S5' C5' C6' S6' 3.0(17) . . . . ?
S3 C5' C6' S6' -173.2(7) . . . . ?
S5' C5' C6' S4' -177.5(6) . . . . ?
S3 C5' C6' S4' 6.3(14) . . . . ?
C8' S6' C6' C5' -68.1(13) . . . . ?
C8' S6' C6' S4' 112.3(8) . . . . ?
C4 S4' C6' C5' -5.9(9) . . . . ?
C4 S4' C6' S6' 173.7(6) . . . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2086141'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H46 Cu N4 O10 S12'
_chemical_formula_weight         1263.13

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   9.1976(3)
_cell_length_b                   16.9404(6)
_cell_length_c                   17.7175(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.8520(10)
_cell_angle_gamma                90
_cell_volume                     2746.20(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9670
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.90

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1302
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.912
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104001
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12624
_reflns_number_gt                11107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+0.7162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.170(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12624
_refine_ls_number_parameters     707
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.009
_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 0.22913(5) 0.48299(3) 0.74438(3) 0.02043(11) Uani 1 1 d . . . . .
S1 S 0.24313(14) 0.30716(7) 0.27238(6) 0.0316(3) Uani 1 1 d . . . . .
S2 S 0.33436(13) 0.40420(7) 0.40771(6) 0.0306(2) Uani 1 1 d . . . . .
S3 S 0.36424(14) 0.43654(7) 0.16410(6) 0.0340(3) Uani 1 1 d . . . . .
S4 S 0.46641(13) 0.53517(7) 0.29577(6) 0.0317(2) Uani 1 1 d . . . . .
S5 S 0.53866(15) 0.52532(7) 0.05771(7) 0.0385(3) Uani 1 1 d . . . . .
S6 S 0.66184(16) 0.63355(8) 0.20447(7) 0.0438(3) Uani 1 1 d . . . . .
S7 S 0.90419(12) 0.09605(6) 0.91755(6) 0.0276(2) Uani 1 1 d . . . . .
S8 S 0.79911(13) 0.18544(6) 0.77965(6) 0.0281(2) Uani 1 1 d . . . . .
S9 S 1.04484(16) -0.03628(8) 0.81107(7) 0.0491(4) Uani 1 1 d . . . . .
S10 S 0.94710(14) 0.05768(7) 0.67549(6) 0.0337(3) Uani 1 1 d . . . . .
S12 S 1.04515(15) -0.06133(9) 0.56662(7) 0.0444(3) Uani 1 1 d . . . . .
O1 O 0.1530(4) 0.1527(2) 0.29019(17) 0.0392(8) Uani 1 1 d . . . . .
O2 O 0.2019(4) 0.1340(2) 0.41348(19) 0.0433(9) Uani 1 1 d . . . . .
O3 O 0.2594(4) 0.2150(3) 0.52428(19) 0.0516(10) Uani 1 1 d . . . . .
O4 O 0.3184(3) 0.3400(2) 0.55025(17) 0.0376(8) Uani 1 1 d . . . . .
O5 O 0.8098(4) 0.13962(18) 1.05586(16) 0.0301(7) Uani 1 1 d . . . . .
O6 O 0.6374(4) 0.2278(2) 1.02163(18) 0.0363(8) Uani 1 1 d . . . . .
O7 O 0.5457(4) 0.2978(2) 0.90755(18) 0.0373(8) Uani 1 1 d . . . . .
O8 O 0.5876(3) 0.29993(18) 0.78600(17) 0.0325(7) Uani 1 1 d . . . . .
O9 O 0.3753(3) 0.38154(18) 0.70193(17) 0.0258(6) Uani 1 1 d . . . . .
N1 N 0.4092(4) 0.5371(2) 0.79514(18) 0.0219(7) Uani 1 1 d . . . . .
N2 N 0.7968(4) 0.91836(19) 1.16248(18) 0.0211(7) Uani 1 1 d . . . . .
N3 N 0.0416(4) 0.4359(2) 0.69436(17) 0.0214(7) Uani 1 1 d . . . . .
N4 N -0.2517(4) 0.0431(2) 0.35321(18) 0.0232(7) Uani 1 1 d . . . . .
C1 C 0.2458(4) 0.2611(3) 0.3606(2) 0.0259(9) Uani 1 1 d . . . . .
C2 C 0.2853(4) 0.3056(3) 0.4222(2) 0.0256(9) Uani 1 1 d . . . . .
C3 C 0.3267(5) 0.3942(3) 0.3088(2) 0.0284(9) Uani 1 1 d . . . . .
C4 C 0.3791(5) 0.4479(3) 0.2630(2) 0.0284(9) Uani 1 1 d . . . . .
C5 C 0.4939(5) 0.5101(3) 0.1504(2) 0.0286(9) Uani 1 1 d . . . . .
C6 C 0.5402(5) 0.5547(2) 0.2101(2) 0.0277(9) Uani 1 1 d . . . . .
C7 C 0.6168(7) 0.4307(3) 0.0392(3) 0.0519(14) Uani 1 1 d . . . . .
H7A H 0.710339 0.424647 0.070479 0.078 Uiso 1 1 calc R U . . .
H7B H 0.632822 0.427175 -0.014558 0.078 Uiso 1 1 calc R U . . .
H7C H 0.549847 0.388714 0.051550 0.078 Uiso 1 1 calc R U . . .
C8 C 0.6819(6) 0.6714(3) 0.2993(3) 0.0439(13) Uani 1 1 d . . . . .
H8A H 0.587479 0.691229 0.312205 0.066 Uiso 1 1 calc R U . . .
H8B H 0.753381 0.714455 0.302952 0.066 Uiso 1 1 calc R U . . .
H8C H 0.715820 0.629149 0.334573 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1952(5) 0.1771(3) 0.3534(2) 0.0309(10) Uani 1 1 d . . . . .
C10 C 0.2876(4) 0.2863(3) 0.5052(2) 0.0314(10) Uani 1 1 d . . . . .
C11 C 0.7705(4) 0.1679(2) 0.9266(2) 0.0237(8) Uani 1 1 d . . . . .
C12 C 0.7209(5) 0.2084(2) 0.8634(2) 0.0229(8) Uani 1 1 d . . . . .
C13 C 0.8933(5) 0.1019(3) 0.8179(2) 0.0260(9) Uani 1 1 d . . . . .
C14 C 0.9526(5) 0.0489(3) 0.7744(2) 0.0295(9) Uani 1 1 d . . . . .
C15 C 1.0751(7) -0.0763(4) 0.7226(3) 0.0534(15) Uani 1 1 d . . . . .
C16 C 1.0313(5) -0.0339(3) 0.6608(3) 0.0371(11) Uani 1 1 d . . . . .
C18 C 1.2015(7) -0.0048(4) 0.5456(3) 0.0600(17) Uani 1 1 d . . . . .
H18A H 1.189291 0.050253 0.560707 0.090 Uiso 1 1 calc R U . . .
H18B H 1.210648 -0.007187 0.490981 0.090 Uiso 1 1 calc R U . . .
H18C H 1.289863 -0.026637 0.573527 0.090 Uiso 1 1 calc R U . . .
C19 C 0.7365(5) 0.1789(2) 1.0078(2) 0.0258(9) Uani 1 1 d . . . . .
C20 C 0.6097(5) 0.2735(3) 0.8511(2) 0.0283(9) Uani 1 1 d . . . . .
C21 C 0.5228(4) 0.4977(2) 0.8305(2) 0.0237(8) Uani 1 1 d . . . . .
H21 H 0.516480 0.441923 0.834653 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6489(4) 0.5350(3) 0.8611(2) 0.0230(8) Uani 1 1 d . . . . .
H22 H 0.728122 0.504797 0.884429 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6597(4) 0.6164(2) 0.8579(2) 0.0215(8) Uani 1 1 d . . . . .
C24 C 0.5405(5) 0.6572(3) 0.8225(2) 0.0279(9) Uani 1 1 d . . . . .
H24 H 0.542296 0.713191 0.819321 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4199(5) 0.6157(3) 0.7920(2) 0.0277(9) Uani 1 1 d . . . . .
H25 H 0.339951 0.644409 0.767437 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7947(4) 0.9492(2) 1.0928(2) 0.0237(8) Uani 1 1 d . . . . .
H26 H 0.770714 1.003456 1.085875 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8258(5) 0.9057(2) 1.0306(2) 0.0244(9) Uani 1 1 d . . . . .
H27 H 0.822881 0.930265 0.982213 0.029 Uiso 1 1 calc R U . . .
C28 C 0.8613(4) 0.8262(2) 1.0384(2) 0.0214(8) Uani 1 1 d . . . . .
C29 C 0.8622(5) 0.7942(2) 1.1112(2) 0.0253(9) Uani 1 1 d . . . . .
H29 H 0.884888 0.740010 1.119489 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8306(5) 0.8408(2) 1.1707(2) 0.0260(9) Uani 1 1 d . . . . .
H30 H 0.832495 0.817696 1.219632 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7941(4) 0.6607(2) 0.8912(2) 0.0239(9) Uani 1 1 d . . . . .
H31A H 0.837382 0.689112 0.850047 0.029 Uiso 1 1 calc R U . . .
H31B H 0.867483 0.622399 0.913701 0.029 Uiso 1 1 calc R U . . .
C32 C 0.7594(5) 0.7195(3) 0.9516(2) 0.0251(9) Uani 1 1 d . . . . .
H32A H 0.735711 0.690620 0.997377 0.030 Uiso 1 1 calc R U . . .
H32B H 0.672779 0.751045 0.932535 0.030 Uiso 1 1 calc R U . . .
C33 C 0.8894(5) 0.7749(2) 0.9728(2) 0.0253(9) Uani 1 1 d . . . . .
H33A H 0.978731 0.743214 0.986198 0.030 Uiso 1 1 calc R U . . .
H33B H 0.905748 0.808319 0.928612 0.030 Uiso 1 1 calc R U . . .
C34 C -0.0891(4) 0.4449(2) 0.7222(2) 0.0236(8) Uani 1 1 d . . . . .
H34 H -0.094412 0.476590 0.766072 0.028 Uiso 1 1 calc R U . . .
C35 C -0.2134(4) 0.4099(2) 0.6895(2) 0.0249(9) Uani 1 1 d . . . . .
H35 H -0.303168 0.418383 0.710425 0.030 Uiso 1 1 calc R U . . .
C36 C -0.2111(4) 0.3618(2) 0.6257(2) 0.0234(8) Uani 1 1 d . . . . .
C37 C -0.0764(5) 0.3512(3) 0.5991(2) 0.0254(9) Uani 1 1 d . . . . .
H37 H -0.067393 0.317107 0.557191 0.030 Uiso 1 1 calc R U . . .
C38 C 0.0451(4) 0.3898(3) 0.6330(2) 0.0266(9) Uani 1 1 d . . . . .
H38 H 0.135339 0.383519 0.612011 0.032 Uiso 1 1 calc R U . . .
C39 C -0.1374(5) 0.0838(3) 0.3877(2) 0.0253(9) Uani 1 1 d . . . . .
H39 H -0.046229 0.081222 0.367001 0.030 Uiso 1 1 calc R U . . .
C40 C -0.1475(5) 0.1286(3) 0.4516(2) 0.0305(9) Uani 1 1 d . . . . .
H40 H -0.064055 0.156355 0.473765 0.037 Uiso 1 1 calc R U . . .
C41 C -0.2776(5) 0.1338(3) 0.4838(2) 0.0271(9) Uani 1 1 d . . . . .
C42 C -0.3940(5) 0.0907(3) 0.4490(3) 0.0315(10) Uani 1 1 d . . . . .
H42 H -0.485636 0.091688 0.469373 0.038 Uiso 1 1 calc R U . . .
C43 C -0.3775(5) 0.0465(3) 0.3851(2) 0.0279(9) Uani 1 1 d . . . . .
H43 H -0.458809 0.017107 0.362781 0.034 Uiso 1 1 calc R U . . .
C44 C -0.3507(5) 0.3276(3) 0.5881(3) 0.0308(10) Uani 1 1 d . . . . .
H44A H -0.414447 0.371838 0.568997 0.037 Uiso 1 1 calc R U . . .
H44B H -0.400848 0.300027 0.627438 0.037 Uiso 1 1 calc R U . . .
C45 C -0.3387(5) 0.2702(3) 0.5227(2) 0.0271(9) Uani 1 1 d . . . . .
H45A H -0.265973 0.290550 0.490056 0.033 Uiso 1 1 calc R U . . .
H45B H -0.434183 0.267068 0.491597 0.033 Uiso 1 1 calc R U . . .
C46 C -0.2932(5) 0.1873(3) 0.5503(2) 0.0320(10) Uani 1 1 d . . . . .
H46A H -0.198994 0.190160 0.582641 0.038 Uiso 1 1 calc R U . . .
H46B H -0.367592 0.165626 0.581178 0.038 Uiso 1 1 calc R U . . .
S11 S 1.1302(3) -0.18096(17) 0.72198(16) 0.0376(10) Uani 0.536(8) 1 d . . P A 1
C17 C 1.3180(11) -0.1616(6) 0.7110(7) 0.050(3) Uani 0.536(8) 1 d . . P A 1
H17A H 1.324609 -0.128714 0.665962 0.075 Uiso 0.536(8) 1 calc R U P A 1
H17B H 1.369264 -0.211562 0.705093 0.075 Uiso 0.536(8) 1 calc R U P A 1
H17C H 1.363134 -0.133811 0.755973 0.075 Uiso 0.536(8) 1 calc R U P A 1
S11' S 1.2094(7) -0.1475(3) 0.7226(3) 0.078(2) Uani 0.464(8) 1 d . . P A 2
C17' C 1.1773(14) -0.2010(7) 0.8048(7) 0.049(3) Uani 0.464(8) 1 d . . P A 2
H17D H 1.198515 -0.167379 0.849584 0.074 Uiso 0.464(8) 1 calc R U P A 2
H17E H 1.240826 -0.247574 0.809377 0.074 Uiso 0.464(8) 1 calc R U P A 2
H17F H 1.074865 -0.217754 0.801073 0.074 Uiso 0.464(8) 1 calc R U P A 2
H9A H 0.430(5) 0.352(3) 0.729(3) 0.026(13) Uiso 1 1 d . . . . .
H9B H 0.375(7) 0.364(4) 0.651(4) 0.066(19) Uiso 1 1 d . . . . .
O10 O 0.0904(4) 0.59008(19) 0.79502(18) 0.0283(7) Uani 1 1 d . . . . .
H10A H 0.024(5) 0.612(3) 0.774(3) 0.017(12) Uiso 1 1 d . . . . .
H10B H 0.121(6) 0.616(3) 0.834(3) 0.034(14) Uiso 1 1 d . . . . .
H1 H 0.234(8) 0.163(5) 0.462(4) 0.08(2) Uiso 1 1 d . . . . .
H2 H 0.583(7) 0.263(4) 0.969(4) 0.065(19) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.015(3) 2_647 ?
Cu1 N3 2.021(3) . ?
Cu1 N1 2.021(3) . ?
Cu1 N4 2.036(3) 2_556 ?
Cu1 O9 2.352(3) . ?
S1 C1 1.745(4) . ?
S1 C3 1.755(4) . ?
S2 C3 1.756(4) . ?
S2 C2 1.756(5) . ?
S3 C4 1.754(4) . ?
S3 C5 1.758(5) . ?
S4 C4 1.752(4) . ?
S4 C6 1.756(4) . ?
S5 C5 1.752(4) . ?
S5 C7 1.801(6) . ?
S6 C6 1.752(5) . ?
S6 C8 1.790(5) . ?
S7 C11 1.749(4) . ?
S7 C13 1.761(4) . ?
S8 C13 1.759(4) . ?
S8 C12 1.758(4) . ?
S9 C15 1.756(6) . ?
S9 C14 1.764(5) . ?
S10 C14 1.754(4) . ?
S10 C16 1.765(5) . ?
S12 C16 1.749(5) . ?
S12 C18 1.799(6) . ?
O1 C9 1.219(5) . ?
O2 C9 1.287(5) . ?
O2 H1 1.00(8) . ?
O3 C10 1.288(7) . ?
O4 C10 1.224(6) . ?
O5 C19 1.227(5) . ?
O6 C19 1.273(5) . ?
O6 H2 1.18(7) . ?
O7 C20 1.279(5) . ?
O7 H2 1.25(7) . ?
O8 C20 1.235(5) . ?
O9 H9A 0.83(5) . ?
O9 H9B 0.94(7) . ?
N1 C25 1.337(5) . ?
N1 C21 1.340(5) . ?
N2 C26 1.339(5) . ?
N2 C30 1.355(5) . ?
N3 C38 1.341(5) . ?
N3 C34 1.353(5) . ?
N4 C43 1.340(5) . ?
N4 C39 1.350(5) . ?
C1 C2 1.345(6) . ?
C1 C9 1.499(6) . ?
C2 C10 1.505(6) . ?
C3 C4 1.341(6) . ?
C5 C6 1.334(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.352(5) . ?
C11 C19 1.514(6) . ?
C12 C20 1.504(6) . ?
C13 C14 1.335(6) . ?
C15 C16 1.336(7) . ?
C15 S11' 1.727(6) . ?
C15 S11 1.845(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.382(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(6) . ?
C23 C31 1.514(5) . ?
C24 C25 1.377(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.380(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(5) . ?
C28 C33 1.495(5) . ?
C29 C30 1.371(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.520(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.536(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.364(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(6) . ?
C36 C44 1.502(6) . ?
C37 C38 1.379(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.374(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(6) . ?
C41 C46 1.505(6) . ?
C42 C43 1.379(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.526(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.530(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
S11 C17 1.789(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
S11' C17' 1.766(13) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
O10 H10A 0.77(5) . ?
O10 H10B 0.84(5) . ?

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
N2 Cu1 N3 88.73(13) 2_647 . ?
N2 Cu1 N1 92.40(13) 2_647 . ?
N3 Cu1 N1 176.06(14) . . ?
N2 Cu1 N4 176.90(14) 2_647 2_556 ?
N3 Cu1 N4 88.94(13) . 2_556 ?
N1 Cu1 N4 90.06(13) . 2_556 ?
N2 Cu1 O9 89.09(12) 2_647 . ?
N3 Cu1 O9 93.54(12) . . ?
N1 Cu1 O9 90.26(12) . . ?
N4 Cu1 O9 89.02(13) 2_556 . ?
C1 S1 C3 94.6(2) . . ?
C3 S2 C2 94.0(2) . . ?
C4 S3 C5 94.3(2) . . ?
C4 S4 C6 94.4(2) . . ?
C5 S5 C7 100.1(2) . . ?
C6 S6 C8 103.0(2) . . ?
C11 S7 C13 94.82(19) . . ?
C13 S8 C12 94.6(2) . . ?
C15 S9 C14 95.8(2) . . ?
C14 S10 C16 96.0(2) . . ?
C16 S12 C18 101.2(2) . . ?
C9 O2 H1 115(4) . . ?
C19 O6 H2 116(3) . . ?
C20 O7 H2 115(3) . . ?
Cu1 O9 H9A 126(3) . . ?
Cu1 O9 H9B 126(4) . . ?
H9A O9 H9B 108(5) . . ?
C25 N1 C21 117.2(3) . . ?
C25 N1 Cu1 119.6(3) . . ?
C21 N1 Cu1 123.2(3) . . ?
C26 N2 C30 117.3(3) . . ?
C26 N2 Cu1 123.5(3) . 2_657 ?
C30 N2 Cu1 119.0(3) . 2_657 ?
C38 N3 C34 117.1(3) . . ?
C38 N3 Cu1 119.7(3) . . ?
C34 N3 Cu1 123.1(3) . . ?
C43 N4 C39 117.0(3) . . ?
C43 N4 Cu1 123.2(3) . 2_546 ?
C39 N4 Cu1 119.8(3) . 2_546 ?
C2 C1 C9 131.0(4) . . ?
C2 C1 S1 117.0(3) . . ?
C9 C1 S1 111.9(3) . . ?
C1 C2 C10 130.3(4) . . ?
C1 C2 S2 117.8(3) . . ?
C10 C2 S2 111.8(3) . . ?
C4 C3 S1 121.3(3) . . ?
C4 C3 S2 124.0(3) . . ?
S1 C3 S2 114.8(2) . . ?
C3 C4 S3 122.2(3) . . ?
C3 C4 S4 123.5(3) . . ?
S3 C4 S4 114.2(2) . . ?
C6 C5 S5 125.0(4) . . ?
C6 C5 S3 117.2(3) . . ?
S5 C5 S3 117.5(2) . . ?
C5 C6 S6 122.7(4) . . ?
C5 C6 S4 117.3(4) . . ?
S6 C6 S4 119.9(2) . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S6 C8 H8A 109.5 . . ?
S6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 O2 123.4(4) . . ?
O1 C9 C1 117.8(4) . . ?
O2 C9 C1 118.7(4) . . ?
O4 C10 O3 124.4(4) . . ?
O4 C10 C2 117.1(4) . . ?
O3 C10 C2 118.5(4) . . ?
C12 C11 C19 129.7(4) . . ?
C12 C11 S7 117.3(3) . . ?
C19 C11 S7 112.8(3) . . ?
C11 C12 C20 131.2(4) . . ?
C11 C12 S8 117.0(3) . . ?
C20 C12 S8 111.7(3) . . ?
C14 C13 S8 122.2(3) . . ?
C14 C13 S7 123.8(3) . . ?
S8 C13 S7 114.0(2) . . ?
C13 C14 S10 123.2(3) . . ?
C13 C14 S9 123.2(3) . . ?
S10 C14 S9 113.6(2) . . ?
C16 C15 S11' 122.1(4) . . ?
C16 C15 S9 117.5(4) . . ?
S11' C15 S9 116.6(4) . . ?
C16 C15 S11 124.9(4) . . ?
S9 C15 S11 116.4(3) . . ?
C15 C16 S12 126.4(4) . . ?
C15 C16 S10 116.8(4) . . ?
S12 C16 S10 116.8(3) . . ?
S12 C18 H18A 109.5 . . ?
S12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 O6 124.9(4) . . ?
O5 C19 C11 116.2(4) . . ?
O6 C19 C11 119.0(4) . . ?
O8 C20 O7 124.6(4) . . ?
O8 C20 C12 116.5(4) . . ?
O7 C20 C12 118.9(4) . . ?
N1 C21 C22 122.6(4) . . ?
N1 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 117.2(4) . . ?
C22 C23 C31 122.5(4) . . ?
C24 C23 C31 120.3(4) . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N1 C25 C24 123.6(4) . . ?
N1 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
N2 C26 C27 122.9(4) . . ?
N2 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 116.5(4) . . ?
C27 C28 C33 123.0(4) . . ?
C29 C28 C33 120.4(4) . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
N2 C30 C29 122.7(4) . . ?
N2 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C23 C31 C32 112.2(3) . . ?
C23 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C23 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 111.0(3) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C28 C33 C32 110.7(3) . . ?
C28 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
N3 C34 C35 122.2(4) . . ?
N3 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 121.1(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 116.2(4) . . ?
C37 C36 C44 123.7(4) . . ?
C35 C36 C44 120.1(4) . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
N3 C38 C37 123.0(4) . . ?
N3 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
N4 C39 C40 122.7(4) . . ?
N4 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C41 120.6(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 116.5(4) . . ?
C40 C41 C46 121.2(4) . . ?
C42 C41 C46 122.3(4) . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
N4 C43 C42 122.8(4) . . ?
N4 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C36 C44 C45 117.2(4) . . ?
C36 C44 H44A 108.0 . . ?
C45 C44 H44A 108.0 . . ?
C36 C44 H44B 108.0 . . ?
C45 C44 H44B 108.0 . . ?
H44A C44 H44B 107.2 . . ?
C44 C45 C46 112.4(4) . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C41 C46 C45 110.3(4) . . ?
C41 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C41 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C17 S11 C15 95.3(4) . . ?
S11 C17 H17A 109.5 . . ?
S11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 S11' C17' 100.3(5) . . ?
S11' C17' H17D 109.5 . . ?
S11' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
S11' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
H10A O10 H10B 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
C3 S1 C1 C2 8.9(4) . . . . ?
C3 S1 C1 C9 -173.8(3) . . . . ?
C9 C1 C2 C10 -2.0(8) . . . . ?
S1 C1 C2 C10 174.7(4) . . . . ?
C9 C1 C2 S2 -178.3(4) . . . . ?
S1 C1 C2 S2 -1.6(5) . . . . ?
C3 S2 C2 C1 -6.6(4) . . . . ?
C3 S2 C2 C10 176.5(3) . . . . ?
C1 S1 C3 C4 167.0(4) . . . . ?
C1 S1 C3 S2 -13.2(3) . . . . ?
C2 S2 C3 C4 -167.8(4) . . . . ?
C2 S2 C3 S1 12.5(3) . . . . ?
S1 C3 C4 S3 1.6(6) . . . . ?
S2 C3 C4 S3 -178.2(3) . . . . ?
S1 C3 C4 S4 -178.9(3) . . . . ?
S2 C3 C4 S4 1.4(6) . . . . ?
C5 S3 C4 C3 -165.0(4) . . . . ?
C5 S3 C4 S4 15.4(3) . . . . ?
C6 S4 C4 C3 165.0(4) . . . . ?
C6 S4 C4 S3 -15.4(3) . . . . ?
C7 S5 C5 C6 123.6(4) . . . . ?
C7 S5 C5 S3 -62.9(3) . . . . ?
C4 S3 C5 C6 -9.2(4) . . . . ?
C4 S3 C5 S5 176.7(3) . . . . ?
S5 C5 C6 S6 -3.1(6) . . . . ?
S3 C5 C6 S6 -176.6(2) . . . . ?
S5 C5 C6 S4 173.4(3) . . . . ?
S3 C5 C6 S4 -0.1(5) . . . . ?
C8 S6 C6 C5 179.2(4) . . . . ?
C8 S6 C6 S4 2.8(3) . . . . ?
C4 S4 C6 C5 9.5(4) . . . . ?
C4 S4 C6 S6 -174.0(3) . . . . ?
C2 C1 C9 O1 173.4(5) . . . . ?
S1 C1 C9 O1 -3.4(5) . . . . ?
C2 C1 C9 O2 -8.4(7) . . . . ?
S1 C1 C9 O2 174.8(4) . . . . ?
C1 C2 C10 O4 -174.7(4) . . . . ?
S2 C2 C10 O4 1.8(5) . . . . ?
C1 C2 C10 O3 6.2(7) . . . . ?
S2 C2 C10 O3 -177.3(3) . . . . ?
C13 S7 C11 C12 -8.0(4) . . . . ?
C13 S7 C11 C19 176.4(3) . . . . ?
C19 C11 C12 C20 -4.6(8) . . . . ?
S7 C11 C12 C20 -179.4(4) . . . . ?
C19 C11 C12 S8 173.6(3) . . . . ?
S7 C11 C12 S8 -1.1(5) . . . . ?
C13 S8 C12 C11 9.6(4) . . . . ?
C13 S8 C12 C20 -171.8(3) . . . . ?
C12 S8 C13 C14 166.4(4) . . . . ?
C12 S8 C13 S7 -14.7(3) . . . . ?
C11 S7 C13 C14 -166.8(4) . . . . ?
C11 S7 C13 S8 14.2(3) . . . . ?
S8 C13 C14 S10 1.5(6) . . . . ?
S7 C13 C14 S10 -177.4(3) . . . . ?
S8 C13 C14 S9 -178.8(3) . . . . ?
S7 C13 C14 S9 2.3(6) . . . . ?
C16 S10 C14 C13 -175.9(4) . . . . ?
C16 S10 C14 S9 4.4(3) . . . . ?
C15 S9 C14 C13 175.8(4) . . . . ?
C15 S9 C14 S10 -4.5(3) . . . . ?
C14 S9 C15 C16 2.9(6) . . . . ?
C14 S9 C15 S11' 161.5(5) . . . . ?
C14 S9 C15 S11 -165.2(4) . . . . ?
S11' C15 C16 S12 24.1(9) . . . . ?
S9 C15 C16 S12 -178.5(3) . . . . ?
S11 C15 C16 S12 -11.6(9) . . . . ?
S11' C15 C16 S10 -157.6(5) . . . . ?
S9 C15 C16 S10 -0.2(7) . . . . ?
S11 C15 C16 S10 166.8(4) . . . . ?
C18 S12 C16 C15 -101.7(6) . . . . ?
C18 S12 C16 S10 80.0(4) . . . . ?
C14 S10 C16 C15 -2.6(5) . . . . ?
C14 S10 C16 S12 175.9(3) . . . . ?
C12 C11 C19 O5 -171.9(4) . . . . ?
S7 C11 C19 O5 3.1(5) . . . . ?
C12 C11 C19 O6 7.4(7) . . . . ?
S7 C11 C19 O6 -177.7(3) . . . . ?
C11 C12 C20 O8 179.4(4) . . . . ?
S8 C12 C20 O8 1.1(5) . . . . ?
C11 C12 C20 O7 -0.2(7) . . . . ?
S8 C12 C20 O7 -178.5(3) . . . . ?
C25 N1 C21 C22 -1.8(6) . . . . ?
Cu1 N1 C21 C22 176.1(3) . . . . ?
N1 C21 C22 C23 1.9(6) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C21 C22 C23 C31 179.3(4) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C31 C23 C24 C25 179.4(4) . . . . ?
C21 N1 C25 C24 0.4(6) . . . . ?
Cu1 N1 C25 C24 -177.5(3) . . . . ?
C23 C24 C25 N1 0.8(7) . . . . ?
C30 N2 C26 C27 -0.3(6) . . . . ?
Cu1 N2 C26 C27 173.9(3) 2_657 . . . ?
N2 C26 C27 C28 0.0(6) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C26 C27 C28 C33 177.1(4) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C33 C28 C29 C30 -177.3(4) . . . . ?
C26 N2 C30 C29 0.2(6) . . . . ?
Cu1 N2 C30 C29 -174.3(3) 2_657 . . . ?
C28 C29 C30 N2 0.3(7) . . . . ?
C22 C23 C31 C32 -120.8(4) . . . . ?
C24 C23 C31 C32 59.1(5) . . . . ?
C23 C31 C32 C33 -168.6(3) . . . . ?
C27 C28 C33 C32 -105.2(5) . . . . ?
C29 C28 C33 C32 71.3(5) . . . . ?
C31 C32 C33 C28 -173.4(4) . . . . ?
C38 N3 C34 C35 -0.9(6) . . . . ?
Cu1 N3 C34 C35 -177.1(3) . . . . ?
N3 C34 C35 C36 1.0(7) . . . . ?
C34 C35 C36 C37 0.9(6) . . . . ?
C34 C35 C36 C44 -176.6(4) . . . . ?
C35 C36 C37 C38 -2.9(6) . . . . ?
C44 C36 C37 C38 174.6(4) . . . . ?
C34 N3 C38 C37 -1.1(6) . . . . ?
Cu1 N3 C38 C37 175.3(3) . . . . ?
C36 C37 C38 N3 3.1(7) . . . . ?
C43 N4 C39 C40 -1.7(6) . . . . ?
Cu1 N4 C39 C40 176.8(3) 2_546 . . . ?
N4 C39 C40 C41 0.2(7) . . . . ?
C39 C40 C41 C42 1.0(7) . . . . ?
C39 C40 C41 C46 -175.5(4) . . . . ?
C40 C41 C42 C43 -0.8(7) . . . . ?
C46 C41 C42 C43 175.6(4) . . . . ?
C39 N4 C43 C42 1.9(6) . . . . ?
Cu1 N4 C43 C42 -176.5(3) 2_546 . . . ?
C41 C42 C43 N4 -0.6(7) . . . . ?
C37 C36 C44 C45 7.5(7) . . . . ?
C35 C36 C44 C45 -175.1(4) . . . . ?
C36 C44 C45 C46 79.1(5) . . . . ?
C40 C41 C46 C45 87.6(5) . . . . ?
C42 C41 C46 C45 -88.7(5) . . . . ?
C44 C45 C46 C41 -178.0(4) . . . . ?
C16 C15 S11 C17 88.1(7) . . . . ?
S9 C15 S11 C17 -104.8(5) . . . . ?
C16 C15 S11' C17' -162.4(7) . . . . ?
S9 C15 S11' C17' 40.0(7) . . . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2086140'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H44 Cu N4 O12 S12'
_chemical_formula_weight         1281.10

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

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

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

_cell_length_a                   8.4066(7)
_cell_length_b                   26.390(2)
_cell_length_c                   24.841(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.326(3)
_cell_angle_gamma                90
_cell_volume                     5495.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    9620
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.29

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             2636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    0.915
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      192(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            139857
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12591
_reflns_number_gt                8701
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+9.6696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12591
_refine_ls_number_parameters     705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.008
_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 0.36639(4) 0.74294(2) 0.75725(2) 0.01514(9) Uani 1 1 d . . . . .
S1 S 0.83928(12) 0.98836(3) 0.82511(4) 0.0384(2) Uani 1 1 d . . . . .
S2 S 0.71316(14) 1.08671(4) 0.85906(4) 0.0462(3) Uani 1 1 d . . . . .
S3 S 0.8627(2) 0.95041(5) 0.95102(5) 0.0773(4) Uani 1 1 d . . . . .
S4 S 0.7317(2) 1.04920(5) 0.98201(5) 0.0816(5) Uani 1 1 d . . . . .
S5 S 0.8557(2) 0.90694(6) 1.06277(5) 0.0869(5) Uani 1 1 d . . . . .
S6 S 0.7046(3) 1.01663(7) 1.09714(5) 0.1039(6) Uani 1 1 d . . . . .
S7 S 0.47633(11) 0.61267(3) 0.94062(3) 0.0319(2) Uani 1 1 d . . . . .
S8 S 0.38183(11) 0.61185(3) 1.05290(3) 0.0307(2) Uani 1 1 d . . . . .
S9 S 0.33464(12) 0.50260(3) 0.91912(3) 0.0357(2) Uani 1 1 d . . . . .
S10 S 0.22891(11) 0.49757(3) 1.03004(3) 0.0326(2) Uani 1 1 d . . . . .
S11 S 0.20046(10) 0.40101(3) 0.88783(3) 0.02864(19) Uani 1 1 d . . . . .
S12 S 0.07475(11) 0.39446(3) 1.00904(3) 0.0312(2) Uani 1 1 d . . . . .
O1 O 0.8205(3) 0.96337(9) 0.71728(11) 0.0397(6) Uani 1 1 d . . . . .
O2 O 0.6892(4) 1.02830(12) 0.67959(11) 0.0608(9) Uani 1 1 d . . . . .
O3 O 0.5893(4) 1.10940(11) 0.70713(11) 0.0592(9) Uani 1 1 d . . . . .
O4 O 0.5946(3) 1.15483(8) 0.78221(11) 0.0374(6) Uani 1 1 d . . . . .
O5 O 0.6493(3) 0.69220(9) 0.90408(9) 0.0311(5) Uani 1 1 d . . . . .
O6 O 0.6623(3) 0.74512(9) 0.97345(10) 0.0342(6) Uani 1 1 d . . . . .
O7 O 0.5680(3) 0.74718(8) 1.06312(10) 0.0326(6) Uani 1 1 d . . . . .
O8 O 0.4693(3) 0.69418(8) 1.12065(9) 0.0308(5) Uani 1 1 d . . . . .
O9 O 0.0877(3) 0.74174(10) 0.70730(10) 0.0273(5) Uani 1 1 d . . . . .
O10 O 0.6286(3) 0.73889(10) 0.80349(10) 0.0260(5) Uani 1 1 d . . . . .
O11 O 0.8296(3) 0.85919(12) 0.70404(12) 0.0369(6) Uani 1 1 d . . . . .
O12 O 0.8653(3) 0.80917(10) 0.79988(11) 0.0432(7) Uani 1 1 d . . . . .
H12 H 0.858548 0.826748 0.771614 0.065 Uiso 1 1 calc R U . . .
N1 N 0.3600(3) 0.66642(8) 0.75423(9) 0.0174(5) Uani 1 1 d . . . . .
N2 N 0.1453(3) 0.31937(8) 0.74115(9) 0.0147(5) Uani 1 1 d . . . . .
N3 N 0.4648(3) 0.74582(8) 0.68534(9) 0.0159(5) Uani 1 1 d . . . . .
N4 N 0.7677(3) 0.75742(9) 0.32968(9) 0.0159(5) Uani 1 1 d . . . . .
C1 C 0.7508(4) 1.02769(11) 0.77498(13) 0.0241(7) Uani 1 1 d . . . . .
C2 C 0.6943(4) 1.07284(12) 0.79042(13) 0.0250(7) Uani 1 1 d . . . . .
C3 C 0.7824(5) 1.02613(14) 0.87833(15) 0.0427(10) Uani 1 1 d . . . . .
C4 C 0.7900(6) 1.01025(16) 0.92985(17) 0.0591(13) Uani 1 1 d . . . . .
C5 C 0.8059(8) 0.95687(19) 1.01724(18) 0.0742(16) Uani 1 1 d . . . . .
C6 C 0.7475(7) 1.00128(19) 1.03158(17) 0.0712(15) Uani 1 1 d . . . . .
C7 C 0.7046(11) 0.8641(3) 1.0424(3) 0.147(4) Uani 1 1 d . . . . .
H7A H 0.601259 0.881431 1.040470 0.220 Uiso 1 1 calc R U . . .
H7B H 0.703858 0.836263 1.068566 0.220 Uiso 1 1 calc R U . . .
H7C H 0.723784 0.850410 1.006792 0.220 Uiso 1 1 calc R U . . .
C8 C 0.5883(11) 1.0710(3) 1.0878(2) 0.155(4) Uani 1 1 d . . . . .
H8A H 0.656850 1.099908 1.080697 0.232 Uiso 1 1 calc R U . . .
H8B H 0.532906 1.077611 1.120426 0.232 Uiso 1 1 calc R U . . .
H8C H 0.509704 1.066101 1.057070 0.232 Uiso 1 1 calc R U . . .
C9 C 0.7552(4) 1.00479(13) 0.71997(14) 0.0318(8) Uani 1 1 d . . . . .
C10 C 0.6215(4) 1.11589(13) 0.75733(15) 0.0316(8) Uani 1 1 d . . . . .
C11 C 0.5290(3) 0.66521(11) 0.98075(12) 0.0189(6) Uani 1 1 d . . . . .
C12 C 0.4851(3) 0.66487(11) 1.03184(12) 0.0194(6) Uani 1 1 d . . . . .
C13 C 0.3864(4) 0.57898(12) 0.99139(13) 0.0274(7) Uani 1 1 d . . . . .
C14 C 0.3257(4) 0.53280(12) 0.98184(13) 0.0284(7) Uani 1 1 d . . . . .
C15 C 0.2359(4) 0.44753(11) 0.93734(13) 0.0246(7) Uani 1 1 d . . . . .
C16 C 0.1864(4) 0.44542(11) 0.98760(12) 0.0239(7) Uani 1 1 d . . . . .
C17 C -0.0085(5) 0.41227(17) 0.86962(16) 0.0485(10) Uani 1 1 d . . . . .
H17A H -0.068510 0.409276 0.901800 0.073 Uiso 1 1 calc R U . . .
H17B H -0.048021 0.387234 0.842706 0.073 Uiso 1 1 calc R U . . .
H17C H -0.022432 0.446410 0.854477 0.073 Uiso 1 1 calc R U . . .
C18 C 0.0477(5) 0.41070(15) 1.07758(14) 0.0466(10) Uani 1 1 d . . . . .
H18A H 0.149416 0.407260 1.099277 0.070 Uiso 1 1 calc R U . . .
H18B H -0.031374 0.387975 1.091724 0.070 Uiso 1 1 calc R U . . .
H18C H 0.010225 0.445788 1.079328 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6199(4) 0.70321(12) 0.95052(12) 0.0229(7) Uani 1 1 d . . . . .
C20 C 0.5095(4) 0.70449(11) 1.07529(13) 0.0219(7) Uani 1 1 d . . . . .
C21 C 0.4239(4) 0.63802(11) 0.79562(12) 0.0231(7) Uani 1 1 d . . . . .
H21 H 0.479553 0.654637 0.825291 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4118(4) 0.58614(11) 0.79664(12) 0.0244(7) Uani 1 1 d . . . . .
H22 H 0.462125 0.567478 0.825862 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3260(4) 0.56114(11) 0.75496(12) 0.0196(6) Uani 1 1 d . . . . .
C24 C 0.2636(4) 0.58994(11) 0.71165(12) 0.0228(7) Uani 1 1 d . . . . .
H24 H 0.207524 0.574081 0.681569 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2837(4) 0.64167(11) 0.71267(12) 0.0209(6) Uani 1 1 d . . . . .
H25 H 0.241478 0.660831 0.682508 0.025 Uiso 1 1 calc R U . . .
C26 C 0.0149(4) 0.34857(11) 0.73655(14) 0.0248(7) Uani 1 1 d . . . . .
H26 H -0.086869 0.332825 0.735713 0.030 Uiso 1 1 calc R U . . .
C27 C 0.0226(4) 0.40063(11) 0.73296(14) 0.0263(7) Uani 1 1 d . . . . .
H27 H -0.072968 0.419873 0.728351 0.032 Uiso 1 1 calc R U . . .
C28 C 0.1688(3) 0.42501(11) 0.73604(11) 0.0179(6) Uani 1 1 d . . . . .
C29 C 0.3032(4) 0.39436(11) 0.74108(13) 0.0244(7) Uani 1 1 d . . . . .
H29 H 0.406535 0.409132 0.743191 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2867(4) 0.34269(11) 0.74300(13) 0.0226(7) Uani 1 1 d . . . . .
H30 H 0.380485 0.322481 0.745773 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3054(4) 0.50579(11) 0.75716(12) 0.0219(7) Uani 1 1 d . . . . .
H31 H 0.386733 0.486798 0.776599 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1825(4) 0.48039(11) 0.73420(12) 0.0225(7) Uani 1 1 d . . . . .
H32 H 0.098780 0.499012 0.715543 0.027 Uiso 1 1 calc R U . . .
C33 C 0.5993(4) 0.72043(11) 0.67701(12) 0.0214(7) Uani 1 1 d . . . . .
H33 H 0.652105 0.702347 0.706215 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6631(4) 0.71974(12) 0.62759(12) 0.0238(7) Uani 1 1 d . . . . .
H34 H 0.759363 0.701829 0.623379 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5871(3) 0.74517(11) 0.58370(11) 0.0189(6) Uani 1 1 d . . . . .
C36 C 0.4513(4) 0.77267(12) 0.59330(12) 0.0226(7) Uani 1 1 d . . . . .
H36 H 0.397625 0.791746 0.565030 0.027 Uiso 1 1 calc R U . . .
C37 C 0.3946(4) 0.77224(11) 0.64376(11) 0.0201(6) Uani 1 1 d . . . . .
H37 H 0.301831 0.791428 0.649533 0.024 Uiso 1 1 calc R U . . .
C38 C 0.6297(4) 0.78080(11) 0.33802(11) 0.0193(6) Uani 1 1 d . . . . .
H38 H 0.575101 0.798344 0.308782 0.023 Uiso 1 1 calc R U . . .
C39 C 0.5641(4) 0.78040(12) 0.38719(12) 0.0217(7) Uani 1 1 d . . . . .
H39 H 0.464626 0.796609 0.390967 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6433(3) 0.75624(11) 0.43149(11) 0.0189(6) Uani 1 1 d . . . . .
C41 C 0.7847(4) 0.73095(11) 0.42206(12) 0.0213(7) Uani 1 1 d . . . . .
H41 H 0.841328 0.712823 0.450446 0.026 Uiso 1 1 calc R U . . .
C42 C 0.8413(4) 0.73237(11) 0.37176(11) 0.0207(7) Uani 1 1 d . . . . .
H42 H 0.937397 0.714799 0.366304 0.025 Uiso 1 1 calc R U . . .
C43 C 0.6514(4) 0.74208(12) 0.53046(12) 0.0229(7) Uani 1 1 d . . . . .
H43 H 0.754029 0.727365 0.528827 0.027 Uiso 1 1 calc R U . . .
C44 C 0.5781(4) 0.75812(12) 0.48450(12) 0.0239(7) Uani 1 1 d . . . . .
H44 H 0.474348 0.772047 0.486065 0.029 Uiso 1 1 calc R U . . .
C45 C 0.8762(6) 0.84193(18) 0.8462(2) 0.0647(13) Uani 1 1 d . . . . .
H45A H 0.848926 0.822862 0.878067 0.097 Uiso 1 1 calc R U . . .
H45B H 0.801878 0.870309 0.840022 0.097 Uiso 1 1 calc R U . . .
H45C H 0.985289 0.854974 0.852068 0.097 Uiso 1 1 calc R U . . .
H9A H 0.030(5) 0.7202(15) 0.7088(16) 0.035(12) Uiso 1 1 d . . . . .
H9B H 0.044(5) 0.7569(16) 0.6808(17) 0.045(12) Uiso 1 1 d . . . . .
H10A H 0.695(5) 0.7575(16) 0.8015(17) 0.045(14) Uiso 1 1 d . . . . .
H10B H 0.650(5) 0.7245(15) 0.8309(17) 0.038(12) Uiso 1 1 d . . . . .
H11A H 0.864(5) 0.8497(15) 0.6774(17) 0.037(12) Uiso 1 1 d . . . . .
H11B H 0.824(5) 0.8883(17) 0.6977(17) 0.049(14) Uiso 1 1 d . . . . .
H6 H 0.604(6) 0.7488(18) 1.016(2) 0.079(15) Uiso 1 1 d . . . . .
H2 H 0.642(7) 1.066(2) 0.690(2) 0.11(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.020(2) 2_556 ?
Cu1 N1 2.021(2) . ?
Cu1 N3 2.026(2) . ?
Cu1 N4 2.037(2) 4_576 ?
Cu1 O10 2.410(3) . ?
S1 C1 1.744(3) . ?
S1 C3 1.751(4) . ?
S2 C2 1.739(3) . ?
S2 C3 1.755(4) . ?
S3 C5 1.755(5) . ?
S3 C4 1.759(4) . ?
S4 C4 1.752(5) . ?
S4 C6 1.763(5) . ?
S5 C5 1.766(5) . ?
S5 C7 1.748(7) . ?
S6 C6 1.742(5) . ?
S6 C8 1.742(7) . ?
S7 C11 1.745(3) . ?
S7 C13 1.759(3) . ?
S8 C12 1.748(3) . ?
S8 C13 1.760(3) . ?
S9 C15 1.750(3) . ?
S9 C14 1.757(3) . ?
S10 C16 1.754(3) . ?
S10 C14 1.763(3) . ?
S11 C15 1.747(3) . ?
S11 C17 1.805(4) . ?
S12 C16 1.746(3) . ?
S12 C18 1.787(4) . ?
O1 C9 1.227(4) . ?
O2 C9 1.271(4) . ?
O2 H2 1.10(6) . ?
O3 C10 1.268(4) . ?
O3 H2 1.31(6) . ?
O4 C10 1.229(4) . ?
O5 C19 1.233(4) . ?
O6 C19 1.282(4) . ?
O6 H6 1.20(5) . ?
O7 C20 1.275(4) . ?
O7 H6 1.24(5) . ?
O8 C20 1.231(4) . ?
O9 H9A 0.75(4) . ?
O9 H9B 0.83(4) . ?
O10 H10A 0.75(4) . ?
O10 H10B 0.79(4) . ?
O11 H11A 0.78(4) . ?
O11 H11B 0.78(4) . ?
O12 C45 1.436(5) . ?
O12 H12 0.8400 . ?
N1 C25 1.343(4) . ?
N1 C21 1.351(4) . ?
N2 C30 1.336(4) . ?
N2 C26 1.338(4) . ?
N3 C33 1.343(4) . ?
N3 C37 1.345(4) . ?
N4 C38 1.344(4) . ?
N4 C42 1.347(4) . ?
C1 C2 1.349(4) . ?
C1 C9 1.497(5) . ?
C2 C10 1.505(5) . ?
C3 C4 1.344(5) . ?
C5 C6 1.330(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.348(4) . ?
C11 C19 1.496(4) . ?
C12 C20 1.505(4) . ?
C13 C14 1.336(4) . ?
C15 C16 1.347(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.373(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 C31 1.472(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(4) . ?
C28 C32 1.467(4) . ?
C29 C30 1.372(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.324(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.376(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(4) . ?
C35 C43 1.468(4) . ?
C36 C37 1.374(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.378(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(4) . ?
C40 C44 1.465(4) . ?
C41 C42 1.371(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.325(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 175.65(10) 2_556 . ?
N2 Cu1 N3 90.20(9) 2_556 . ?
N1 Cu1 N3 90.93(9) . . ?
N2 Cu1 N4 87.91(9) 2_556 4_576 ?
N1 Cu1 N4 90.96(9) . 4_576 ?
N3 Cu1 N4 178.11(9) . 4_576 ?
N2 Cu1 O10 94.54(9) 2_556 . ?
N1 Cu1 O10 89.66(10) . . ?
N3 Cu1 O10 90.12(9) . . ?
N4 Cu1 O10 89.87(9) 4_576 . ?
C1 S1 C3 94.25(17) . . ?
C2 S2 C3 94.56(17) . . ?
C5 S3 C4 94.6(2) . . ?
C4 S4 C6 94.9(2) . . ?
C5 S5 C7 99.5(3) . . ?
C6 S6 C8 102.8(3) . . ?
C11 S7 C13 95.53(14) . . ?
C12 S8 C13 95.21(15) . . ?
C15 S9 C14 95.42(15) . . ?
C16 S10 C14 95.11(15) . . ?
C15 S11 C17 99.90(17) . . ?
C16 S12 C18 102.47(16) . . ?
C9 O2 H2 113(3) . . ?
C10 O3 H2 112(2) . . ?
C19 O6 H6 110(2) . . ?
C20 O7 H6 113(2) . . ?
H9A O9 H9B 99(4) . . ?
Cu1 O10 H10A 127(3) . . ?
Cu1 O10 H10B 125(3) . . ?
H10A O10 H10B 105(4) . . ?
H11A O11 H11B 100(4) . . ?
C45 O12 H12 109.5 . . ?
C25 N1 C21 117.1(2) . . ?
C25 N1 Cu1 121.60(19) . . ?
C21 N1 Cu1 121.2(2) . . ?
C30 N2 C26 117.3(2) . . ?
C30 N2 Cu1 120.25(19) . 2_546 ?
C26 N2 Cu1 122.41(19) . 2_546 ?
C33 N3 C37 117.8(2) . . ?
C33 N3 Cu1 121.42(19) . . ?
C37 N3 Cu1 120.78(19) . . ?
C38 N4 C42 117.2(2) . . ?
C38 N4 Cu1 123.52(19) . 4_675 ?
C42 N4 Cu1 119.28(19) . 4_675 ?
C2 C1 C9 130.5(3) . . ?
C2 C1 S1 117.6(3) . . ?
C9 C1 S1 111.9(2) . . ?
C1 C2 C10 130.5(3) . . ?
C1 C2 S2 117.2(3) . . ?
C10 C2 S2 112.3(2) . . ?
C4 C3 S1 123.1(3) . . ?
C4 C3 S2 122.3(3) . . ?
S1 C3 S2 114.6(2) . . ?
C3 C4 S4 121.7(3) . . ?
C3 C4 S3 123.7(3) . . ?
S4 C4 S3 114.6(2) . . ?
C6 C5 S3 118.0(3) . . ?
C6 C5 S5 124.1(4) . . ?
S3 C5 S5 117.4(3) . . ?
C5 C6 S6 124.2(4) . . ?
C5 C6 S4 117.0(4) . . ?
S6 C6 S4 118.4(3) . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S6 C8 H8A 109.5 . . ?
S6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 O2 124.2(3) . . ?
O1 C9 C1 116.8(3) . . ?
O2 C9 C1 118.9(3) . . ?
O4 C10 O3 125.0(3) . . ?
O4 C10 C2 116.1(3) . . ?
O3 C10 C2 118.9(3) . . ?
C12 C11 C19 131.5(3) . . ?
C12 C11 S7 117.2(2) . . ?
C19 C11 S7 111.3(2) . . ?
C11 C12 C20 129.7(3) . . ?
C11 C12 S8 117.7(2) . . ?
C20 C12 S8 112.7(2) . . ?
C14 C13 S7 120.9(2) . . ?
C14 C13 S8 124.8(2) . . ?
S7 C13 S8 114.33(18) . . ?
C13 C14 S9 122.0(2) . . ?
C13 C14 S10 123.4(2) . . ?
S9 C14 S10 114.58(18) . . ?
C16 C15 S11 125.1(2) . . ?
C16 C15 S9 117.4(2) . . ?
S11 C15 S9 117.43(18) . . ?
C15 C16 S12 121.7(2) . . ?
C15 C16 S10 117.5(2) . . ?
S12 C16 S10 120.71(18) . . ?
S11 C17 H17A 109.5 . . ?
S11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S12 C18 H18A 109.5 . . ?
S12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 O6 123.4(3) . . ?
O5 C19 C11 117.2(3) . . ?
O6 C19 C11 119.4(3) . . ?
O8 C20 O7 123.3(3) . . ?
O8 C20 C12 118.1(3) . . ?
O7 C20 C12 118.5(3) . . ?
N1 C21 C22 122.8(3) . . ?
N1 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 117.7(3) . . ?
C22 C23 C31 120.1(3) . . ?
C24 C23 C31 122.3(3) . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
N1 C25 C24 123.2(3) . . ?
N1 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
N2 C26 C27 122.5(3) . . ?
N2 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 116.6(3) . . ?
C27 C28 C32 122.2(3) . . ?
C29 C28 C32 121.2(3) . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
N2 C30 C29 123.3(3) . . ?
N2 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C32 C31 C23 125.2(3) . . ?
C32 C31 H31 117.4 . . ?
C23 C31 H31 117.4 . . ?
C31 C32 C28 123.5(3) . . ?
C31 C32 H32 118.3 . . ?
C28 C32 H32 118.3 . . ?
N3 C33 C34 122.2(3) . . ?
N3 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 116.8(3) . . ?
C36 C35 C43 123.2(3) . . ?
C34 C35 C43 120.0(3) . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
N3 C37 C36 122.9(3) . . ?
N3 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
N4 C38 C39 122.8(3) . . ?
N4 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 116.5(3) . . ?
C39 C40 C44 120.3(3) . . ?
C41 C40 C44 123.2(3) . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
N4 C42 C41 123.4(3) . . ?
N4 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
C44 C43 C35 125.4(3) . . ?
C44 C43 H43 117.3 . . ?
C35 C43 H43 117.3 . . ?
C43 C44 C40 125.6(3) . . ?
C43 C44 H44 117.2 . . ?
C40 C44 H44 117.2 . . ?
O12 C45 H45A 109.5 . . ?
O12 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O12 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
C3 S1 C1 C2 8.6(3) . . . . ?
C3 S1 C1 C9 -172.9(3) . . . . ?
C9 C1 C2 C10 -2.1(6) . . . . ?
S1 C1 C2 C10 176.0(3) . . . . ?
C9 C1 C2 S2 -179.0(3) . . . . ?
S1 C1 C2 S2 -0.9(4) . . . . ?
C3 S2 C2 C1 -7.3(3) . . . . ?
C3 S2 C2 C10 175.2(3) . . . . ?
C1 S1 C3 C4 166.4(4) . . . . ?
C1 S1 C3 S2 -13.3(3) . . . . ?
C2 S2 C3 C4 -166.7(4) . . . . ?
C2 S2 C3 S1 13.0(3) . . . . ?
S1 C3 C4 S4 -180.0(3) . . . . ?
S2 C3 C4 S4 -0.3(7) . . . . ?
S1 C3 C4 S3 1.8(7) . . . . ?
S2 C3 C4 S3 -178.5(3) . . . . ?
C6 S4 C4 C3 172.2(5) . . . . ?
C6 S4 C4 S3 -9.4(4) . . . . ?
C5 S3 C4 C3 -172.1(5) . . . . ?
C5 S3 C4 S4 9.6(4) . . . . ?
C4 S3 C5 C6 -6.1(6) . . . . ?
C4 S3 C5 S5 -177.6(4) . . . . ?
C7 S5 C5 C6 110.1(6) . . . . ?
C7 S5 C5 S3 -79.0(5) . . . . ?
S3 C5 C6 S6 -173.1(3) . . . . ?
S5 C5 C6 S6 -2.2(9) . . . . ?
S3 C5 C6 S4 0.5(7) . . . . ?
S5 C5 C6 S4 171.4(3) . . . . ?
C8 S6 C6 C5 -165.6(6) . . . . ?
C8 S6 C6 S4 21.0(5) . . . . ?
C4 S4 C6 C5 5.4(6) . . . . ?
C4 S4 C6 S6 179.4(4) . . . . ?
C2 C1 C9 O1 177.0(3) . . . . ?
S1 C1 C9 O1 -1.2(4) . . . . ?
C2 C1 C9 O2 -4.6(6) . . . . ?
S1 C1 C9 O2 177.2(3) . . . . ?
C1 C2 C10 O4 -173.1(3) . . . . ?
S2 C2 C10 O4 3.9(4) . . . . ?
C1 C2 C10 O3 8.5(6) . . . . ?
S2 C2 C10 O3 -174.5(3) . . . . ?
C13 S7 C11 C12 -2.0(3) . . . . ?
C13 S7 C11 C19 177.2(2) . . . . ?
C19 C11 C12 C20 2.4(5) . . . . ?
S7 C11 C12 C20 -178.5(2) . . . . ?
C19 C11 C12 S8 -178.5(3) . . . . ?
S7 C11 C12 S8 0.5(3) . . . . ?
C13 S8 C12 C11 1.3(3) . . . . ?
C13 S8 C12 C20 -179.5(2) . . . . ?
C11 S7 C13 C14 -178.4(3) . . . . ?
C11 S7 C13 S8 2.8(2) . . . . ?
C12 S8 C13 C14 178.7(3) . . . . ?
C12 S8 C13 S7 -2.6(2) . . . . ?
S7 C13 C14 S9 1.1(5) . . . . ?
S8 C13 C14 S9 179.8(2) . . . . ?
S7 C13 C14 S10 -178.1(2) . . . . ?
S8 C13 C14 S10 0.5(5) . . . . ?
C15 S9 C14 C13 -179.8(3) . . . . ?
C15 S9 C14 S10 -0.5(2) . . . . ?
C16 S10 C14 C13 179.4(3) . . . . ?
C16 S10 C14 S9 0.1(2) . . . . ?
C17 S11 C15 C16 74.0(3) . . . . ?
C17 S11 C15 S9 -102.6(2) . . . . ?
C14 S9 C15 C16 0.9(3) . . . . ?
C14 S9 C15 S11 177.8(2) . . . . ?
S11 C15 C16 S12 -1.0(4) . . . . ?
S9 C15 C16 S12 175.54(18) . . . . ?
S11 C15 C16 S10 -177.64(19) . . . . ?
S9 C15 C16 S10 -1.1(4) . . . . ?
C18 S12 C16 C15 178.7(3) . . . . ?
C18 S12 C16 S10 -4.8(3) . . . . ?
C14 S10 C16 C15 0.6(3) . . . . ?
C14 S10 C16 S12 -176.1(2) . . . . ?
C12 C11 C19 O5 176.7(3) . . . . ?
S7 C11 C19 O5 -2.4(4) . . . . ?
C12 C11 C19 O6 -3.6(5) . . . . ?
S7 C11 C19 O6 177.2(2) . . . . ?
C11 C12 C20 O8 -174.6(3) . . . . ?
S8 C12 C20 O8 6.3(4) . . . . ?
C11 C12 C20 O7 6.5(5) . . . . ?
S8 C12 C20 O7 -172.6(2) . . . . ?
C25 N1 C21 C22 -0.7(5) . . . . ?
Cu1 N1 C21 C22 175.2(2) . . . . ?
N1 C21 C22 C23 -2.5(5) . . . . ?
C21 C22 C23 C24 4.1(5) . . . . ?
C21 C22 C23 C31 -176.8(3) . . . . ?
C22 C23 C24 C25 -2.5(4) . . . . ?
C31 C23 C24 C25 178.4(3) . . . . ?
C21 N1 C25 C24 2.4(4) . . . . ?
Cu1 N1 C25 C24 -173.5(2) . . . . ?
C23 C24 C25 N1 -0.8(5) . . . . ?
C30 N2 C26 C27 0.9(5) . . . . ?
Cu1 N2 C26 C27 -177.0(2) 2_546 . . . ?
N2 C26 C27 C28 -2.4(5) . . . . ?
C26 C27 C28 C29 2.0(5) . . . . ?
C26 C27 C28 C32 -178.0(3) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C32 C28 C29 C30 179.6(3) . . . . ?
C26 N2 C30 C29 0.8(5) . . . . ?
Cu1 N2 C30 C29 178.8(3) 2_546 . . . ?
C28 C29 C30 N2 -1.2(5) . . . . ?
C22 C23 C31 C32 151.3(3) . . . . ?
C24 C23 C31 C32 -29.5(5) . . . . ?
C23 C31 C32 C28 178.2(3) . . . . ?
C27 C28 C32 C31 152.5(3) . . . . ?
C29 C28 C32 C31 -27.5(5) . . . . ?
C37 N3 C33 C34 -1.7(4) . . . . ?
Cu1 N3 C33 C34 176.4(2) . . . . ?
N3 C33 C34 C35 -1.1(5) . . . . ?
C33 C34 C35 C36 3.1(5) . . . . ?
C33 C34 C35 C43 -176.9(3) . . . . ?
C34 C35 C36 C37 -2.5(5) . . . . ?
C43 C35 C36 C37 177.5(3) . . . . ?
C33 N3 C37 C36 2.4(4) . . . . ?
Cu1 N3 C37 C36 -175.7(2) . . . . ?
C35 C36 C37 N3 -0.3(5) . . . . ?
C42 N4 C38 C39 0.7(4) . . . . ?
Cu1 N4 C38 C39 179.6(2) 4_675 . . . ?
N4 C38 C39 C40 1.9(5) . . . . ?
C38 C39 C40 C41 -3.3(4) . . . . ?
C38 C39 C40 C44 176.7(3) . . . . ?
C39 C40 C41 C42 2.3(4) . . . . ?
C44 C40 C41 C42 -177.7(3) . . . . ?
C38 N4 C42 C41 -1.8(4) . . . . ?
Cu1 N4 C42 C41 179.3(2) 4_675 . . . ?
C40 C41 C42 N4 0.2(5) . . . . ?
C36 C35 C43 C44 -10.5(5) . . . . ?
C34 C35 C43 C44 169.5(3) . . . . ?
C35 C43 C44 C40 178.4(3) . . . . ?
C39 C40 C44 C43 -171.4(3) . . . . ?
C41 C40 C44 C43 8.6(5) . . . . ?

_refine_diff_density_max         1.127
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.085



