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

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

data_H2L2
_database_code_depnum_ccdc_archive 'CCDC 1920791'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-08-28 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         'C22 H22 N4 S3, C2 H6 O'
_chemical_formula_sum            'C24 H28 N4 O S3'
_chemical_formula_weight         484.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'

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

_cell_length_a                   32.1098(4)
_cell_length_b                   13.4720(2)
_cell_length_c                   5.71530(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2472.34(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14606
_cell_measurement_theta_min      5.5010
_cell_measurement_theta_max      73.9980

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.925
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15704
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23719
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         5.511
_diffrn_reflns_theta_max         74.258
_diffrn_reflns_theta_full        67.684
_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 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2537
_reflns_number_gt                2501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.998

_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_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0503P)²+2.2602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2537
_refine_ls_number_parameters     161
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.006
_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
S1 S 0.500000 1.000000 0.50002(17) 0.0317(2) Uani 1 2 d S T P . .
S2 S 0.58970(3) 0.67923(8) -0.13246(16) 0.0521(3) Uani 1 1 d . . . . .
O1 O 0.747(2) 0.4823(3) 0.4389(7) 0.032(5) Uani 0.5 1 d . . P A -1
H1O H 0.727527 0.515501 0.378812 0.047 Uiso 0.5 1 d R U P A -2
N1 N 0.68763(8) 0.59437(19) 0.2250(5) 0.0324(5) Uani 1 1 d . . . . .
H1N H 0.700916 0.560272 0.333094 0.039 Uiso 0.5 1 calc R U P B -1
N2 N 0.70571(7) 0.65673(19) 0.0676(5) 0.0328(6) Uani 1 1 d . . . . .
H2N H 0.732535 0.669484 0.058259 0.039 Uiso 0.5 1 calc R U P C -2
C1 C 0.52560(8) 0.9165(2) 0.3093(5) 0.0258(5) Uani 1 1 d . . . . .
C2 C 0.50882(8) 0.8837(2) 0.0979(5) 0.0249(5) Uani 1 1 d . . . . .
H2 H 0.483099 0.910049 0.044220 0.030 Uiso 1 1 calc R U . . .
C3 C 0.52928(8) 0.81328(19) -0.0333(5) 0.0256(6) Uani 1 1 d . . . . .
H3 H 0.517784 0.792306 -0.178219 0.031 Uiso 1 1 calc R U . . .
C4 C 0.56677(9) 0.7723(2) 0.0444(5) 0.0302(6) Uani 1 1 d . . . . .
C5 C 0.58338(9) 0.8048(2) 0.2556(6) 0.0342(7) Uani 1 1 d . . . . .
H5 H 0.608794 0.777422 0.311174 0.041 Uiso 1 1 calc R U . . .
C6 C 0.56317(9) 0.8765(2) 0.3848(5) 0.0311(6) Uani 1 1 d . . . . .
H6 H 0.575076 0.898849 0.527560 0.037 Uiso 1 1 calc R U . . .
C7 C 0.63782(10) 0.6564(3) 0.0005(6) 0.0404(7) Uani 1 1 d . . . . .
C8 C 0.64650(10) 0.5931(2) 0.1895(6) 0.0375(7) Uani 1 1 d . . . . .
C9 C 0.61790(10) 0.5330(3) 0.3384(7) 0.0516(10) Uani 1 1 d . . . . .
H9A H 0.621620 0.551567 0.502857 0.077 Uiso 1 1 calc R U . . .
H9B H 0.624285 0.462317 0.318678 0.077 Uiso 1 1 calc R U . . .
H9C H 0.589015 0.545455 0.291572 0.077 Uiso 1 1 calc R U . . .
C10 C 0.67629(10) 0.6956(2) -0.0709(6) 0.0377(7) Uani 1 1 d . . . . .
C11 C 0.68631(14) 0.7658(3) -0.2625(7) 0.0526(10) Uani 1 1 d . . . . .
H11A H 0.707710 0.812522 -0.209423 0.079 Uiso 1 1 calc R U . . .
H11B H 0.661161 0.802505 -0.306652 0.079 Uiso 1 1 calc R U . . .
H11C H 0.696685 0.728758 -0.398056 0.079 Uiso 1 1 calc R U . . .
C12 C 0.7416(4) 0.4591(6) 0.6778(12) 0.055(4) Uani 0.5 1 d . . P A -1
H12A H 0.720580 0.405644 0.691814 0.066 Uiso 0.5 1 calc R U P A -1
H12B H 0.730541 0.518289 0.759542 0.066 Uiso 0.5 1 calc R U P A -1
C13 C 0.7804(4) 0.4268(6) 0.7961(15) 0.072(3) Uani 0.5 1 d . . P A -1
H13A H 0.774463 0.411975 0.960644 0.107 Uiso 0.5 1 calc R U P A -1
H13B H 0.791227 0.367133 0.719062 0.107 Uiso 0.5 1 calc R U P A -1
H13C H 0.801199 0.479910 0.786869 0.107 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.769(3) . ?
S1 C1 1.769(3) 2_675 ?
S2 C7 1.749(3) . ?
S2 C4 1.771(3) . ?
O1 C12 1.411(12) . ?
N1 C8 1.336(4) . ?
N1 N2 1.361(4) . ?
N2 C10 1.339(4) . ?
C1 C6 1.390(4) . ?
C1 C2 1.395(4) . ?
C2 C3 1.376(4) . ?
C3 C4 1.397(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.378(4) . ?
C7 C10 1.404(5) . ?
C7 C8 1.404(5) . ?
C8 C9 1.492(5) . ?
C10 C11 1.482(6) . ?
C12 C13 1.484(15) . ?

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
C1 S1 C1 103.92(18) . 2_675 ?
C7 S2 C4 104.10(14) . . ?
C8 N1 N2 109.2(3) . . ?
C10 N2 N1 109.4(3) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 S1 117.3(2) . . ?
C2 C1 S1 123.8(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 C4 120.7(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 S2 124.0(2) . . ?
C3 C4 S2 117.2(2) . . ?
C6 C5 C4 120.3(3) . . ?
C5 C6 C1 121.0(3) . . ?
C10 C7 C8 106.1(3) . . ?
C10 C7 S2 125.8(3) . . ?
C8 C7 S2 128.0(3) . . ?
N1 C8 C7 107.8(3) . . ?
N1 C8 C9 121.9(3) . . ?
C7 C8 C9 130.3(3) . . ?
N2 C10 C7 107.5(3) . . ?
N2 C10 C11 122.2(3) . . ?
C7 C10 C11 130.2(3) . . ?
O1 C12 C13 114(3) . . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_small
_database_code_depnum_ccdc_archive 'CCDC 1920792'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Cu6 (C18 H20 N4)2  (C22 H20 N4 S3), 0.167(C4 H8 O)'
_chemical_formula_sum            'C58.667 H61.333 Cu6 N12 O0.167 S3'
_chemical_formula_weight         1414.61

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'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

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

_cell_length_a                   33.7880(2)
_cell_length_b                   23.8727(1)
_cell_length_c                   44.3077(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     35739.1(3)
_cell_formula_units_Z            24
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    76591
_cell_measurement_theta_min      2.4630
_cell_measurement_theta_max      69.6230

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             17296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.705
_shelx_estimated_absorpt_T_min   0.524
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151140
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_max         69.739
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             16702
_reflns_number_gt                14259
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0995P)²+169.8632P] 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         16702
_refine_ls_number_parameters     1178
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1881
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.63448(10) 0.44024(13) 0.66295(7) 0.0746(7) Uani 0.6487(15) 1 d . . P A
1
Cu2 Cu 0.59738(7) 0.50316(8) 0.61722(5) 0.0912(6) Uani 0.6487(15) 1 d . . P A 1
Cu3 Cu 0.56838(10) 0.36971(15) 0.62861(7) 0.0525(4) Uani 0.6487(15) 1 d . . P A
1
Cu4 Cu 0.75345(5) 0.29512(9) 0.53713(3) 0.0810(5) Uani 0.6487(15) 1 d . . P A 1
Cu5 Cu 0.69616(6) 0.33735(6) 0.48395(3) 0.0693(4) Uani 0.6487(15) 1 d . . P A 1
Cu6 Cu 0.66132(13) 0.2554(2) 0.53353(11) 0.0831(15) Uani 0.6487(15) 1 d . . P A
1
S1 S 0.71340(9) 0.64894(11) 0.66971(6) 0.0911(8) Uani 0.6487(15) 1 d . . P A 1
S2 S 0.8585(3) 0.6329(4) 0.5843(2) 0.0657(17) Uani 0.6487(15) 1 d . . P A 1
S3 S 0.83778(7) 0.46568(13) 0.47237(5) 0.0833(7) Uani 0.6487(15) 1 d . . P A 1
C1 C 0.7053(3) 0.5218(4) 0.70210(15) 0.112(4) Uani 0.6487(15) 1 d D U P A 1
H1A H 0.6977 0.4835 0.7075 0.168 Uiso 0.6487(15) 1 calc R U P A 1
H1B H 0.7335 0.5228 0.6970 0.168 Uiso 0.6487(15) 1 calc R U P A 1
H1C H 0.7002 0.5468 0.7192 0.168 Uiso 0.6487(15) 1 calc R U P A 1
C2 C 0.68154(15) 0.5407(2) 0.67541(9) 0.087(3) Uani 0.6487(15) 1 d DG . P A 1
C3 C 0.68286(13) 0.59050(17) 0.66096(11) 0.083(3) Uani 0.6487(15) 1 d DG . P A
1
C4 C 0.65629(14) 0.58901(16) 0.63822(10) 0.074(2) Uani 0.6487(15) 1 d DG . P A
1
N2 N 0.63855(14) 0.53835(19) 0.63861(10) 0.0647(16) Uani 0.6487(15) 1 d DG . P
A 1
N1 N 0.65416(17) 0.50852(15) 0.66160(11) 0.081(2) Uani 0.6487(15) 1 d DG . P A
1
C5 C 0.6471(2) 0.6339(3) 0.61576(17) 0.083(2) Uani 0.6487(15) 1 d D U P A 1
H5A H 0.6265 0.6208 0.6019 0.124 Uiso 0.6487(15) 1 calc R U P A 1
H5B H 0.6379 0.6675 0.6264 0.124 Uiso 0.6487(15) 1 calc R U P A 1
H5C H 0.6711 0.6430 0.6043 0.124 Uiso 0.6487(15) 1 calc R U P A 1
C6 C 0.75424(15) 0.6406(2) 0.64473(12) 0.0629(16) Uani 0.6487(15) 1 d G . P A 1
C7 C 0.76429(14) 0.58969(15) 0.63163(11) 0.0604(15) Uani 0.6487(15) 1 d G . P A
1
H7 H 0.7493 0.5571 0.6361 0.072 Uiso 0.6487(15) 1 calc R U P A 1
C8 C 0.79633(14) 0.58643(16) 0.61203(10) 0.0558(14) Uani 0.6487(15) 1 d G . P A
1
H8 H 0.8032 0.5516 0.6031 0.067 Uiso 0.6487(15) 1 calc R U P A 1
C9 C 0.81832(13) 0.6341(2) 0.60553(10) 0.0514(15) Uani 0.6487(15) 1 d G . P A 1
C10 C 0.80827(17) 0.68510(18) 0.61863(13) 0.0596(15) Uani 0.6487(15) 1 d G . P
A 1
H10 H 0.8233 0.7177 0.6142 0.072 Uiso 0.6487(15) 1 calc R U P A 1
C11 C 0.77623(19) 0.68836(16) 0.63823(14) 0.073(2) Uani 0.6487(15) 1 d G . P A
1
H11 H 0.7694 0.7232 0.6472 0.087 Uiso 0.6487(15) 1 calc R U P A 1
C12 C 0.85024(16) 0.5859(2) 0.55175(11) 0.0496(15) Uani 0.6487(15) 1 d G . P A
1
C13 C 0.81269(13) 0.5710(2) 0.54180(10) 0.0574(14) Uani 0.6487(15) 1 d G . P A
1
H13 H 0.7899 0.5859 0.5514 0.069 Uiso 0.6487(15) 1 calc R U P A 1
C14 C 0.80846(12) 0.5341(2) 0.51772(11) 0.0648(16) Uani 0.6487(15) 1 d G . P A
1
H14 H 0.7828 0.5239 0.5109 0.078 Uiso 0.6487(15) 1 calc R U P A 1
C15 C 0.84179(16) 0.5122(2) 0.50361(10) 0.0669(17) Uani 0.6487(15) 1 d G . P A
1
C16 C 0.87934(13) 0.5272(3) 0.51356(13) 0.0681(15) Uani 0.6487(15) 1 d G . P A
1
H16 H 0.9021 0.5122 0.5039 0.082 Uiso 0.6487(15) 1 calc R U P A 1
C17 C 0.88357(12) 0.5641(2) 0.53764(14) 0.062(2) Uani 0.6487(15) 1 d G . P A 1
H17 H 0.9092 0.5743 0.5444 0.074 Uiso 0.6487(15) 1 calc R U P A 1
C18 C 0.8379(2) 0.3754(4) 0.53118(17) 0.114(4) Uani 0.6487(15) 1 d D U P A 1
H18A H 0.8589 0.4020 0.5260 0.170 Uiso 0.6487(15) 1 calc R U P A 1
H18B H 0.8281 0.3835 0.5515 0.170 Uiso 0.6487(15) 1 calc R U P A 1
H18C H 0.8485 0.3372 0.5305 0.170 Uiso 0.6487(15) 1 calc R U P A 1
C19 C 0.80470(13) 0.3808(2) 0.50893(10) 0.081(2) Uani 0.6487(15) 1 d DG . P A 1
C20 C 0.80115(14) 0.41509(18) 0.48485(10) 0.078(2) Uani 0.6487(15) 1 d DG . P A
1
C21 C 0.76595(15) 0.40457(18) 0.47161(8) 0.072(2) Uani 0.6487(15) 1 d DG . P A
1
N4 N 0.74773(13) 0.36380(19) 0.48751(10) 0.0707(16) Uani 0.6487(15) 1 d DG . P
A 1
N3 N 0.77169(16) 0.34912(19) 0.51057(9) 0.0760(18) Uani 0.6487(15) 1 d DG . P A
1
C22 C 0.7478(3) 0.4312(3) 0.44443(14) 0.083(2) Uani 0.6487(15) 1 d D U P A 1
H22A H 0.7659 0.4596 0.4363 0.124 Uiso 0.6487(15) 1 calc R U P A 1
H22B H 0.7429 0.4025 0.4290 0.124 Uiso 0.6487(15) 1 calc R U P A 1
H22C H 0.7227 0.4489 0.4501 0.124 Uiso 0.6487(15) 1 calc R U P A 1
C23 C 0.5420(3) 0.5435(3) 0.5595(2) 0.104(3) Uani 0.6487(15) 1 d D U P A 1
H23A H 0.5227 0.5507 0.5435 0.155 Uiso 0.6487(15) 1 calc R U P A 1
H23B H 0.5392 0.5718 0.5754 0.155 Uiso 0.6487(15) 1 calc R U P A 1
H23C H 0.5688 0.5451 0.5511 0.155 Uiso 0.6487(15) 1 calc R U P A 1
C24 C 0.53470(18) 0.48616(18) 0.57270(11) 0.094(4) Uani 0.6487(15) 1 d DG . P A
1
C25 C 0.50710(15) 0.4475(2) 0.56553(10) 0.0845(16) Uani 0.6487(15) 1 d DG . P A
1
C26 C 0.51244(17) 0.40272(19) 0.58368(13) 0.080(3) Uani 0.6487(15) 1 d DG . P A
1
N6 N 0.54333(19) 0.4137(2) 0.60208(14) 0.081(2) Uani 0.6487(15) 1 d DG . P A 1
N5 N 0.55709(17) 0.4653(2) 0.59529(14) 0.075(2) Uani 0.6487(15) 1 d DG . P A 1
C27 C 0.4906(3) 0.3481(3) 0.5858(2) 0.092(3) Uani 0.6487(15) 1 d D U P A 1
H27A H 0.4692 0.3474 0.5709 0.138 Uiso 0.6487(15) 1 calc R U P A 1
H27B H 0.5089 0.3171 0.5819 0.138 Uiso 0.6487(15) 1 calc R U P A 1
H27C H 0.4793 0.3441 0.6061 0.138 Uiso 0.6487(15) 1 calc R U P A 1
C28 C 0.4756(2) 0.4531(3) 0.54151(14) 0.094(3) Uani 0.6487(15) 1 d D . P A 1
H28A H 0.4496 0.4554 0.5517 0.113 Uiso 0.6487(15) 1 calc R U P A 1
H28B H 0.4798 0.4892 0.5310 0.113 Uiso 0.6487(15) 1 calc R U P A 1
C29 C 0.47331(17) 0.4075(2) 0.51795(14) 0.087(3) Uani 0.6487(15) 1 d DG . P A 1
C30 C 0.43704(14) 0.3826(3) 0.51177(16) 0.094(3) Uani 0.6487(15) 1 d DG . P A 1
H30 H 0.4141 0.3938 0.5226 0.113 Uiso 0.6487(15) 1 calc R U P A 1
C31 C 0.43436(14) 0.3412(3) 0.48978(19) 0.122(5) Uani 0.6487(15) 1 d G . P A 1
H31 H 0.4096 0.3242 0.4856 0.147 Uiso 0.6487(15) 1 calc R U P A 1
C32 C 0.46795(18) 0.3248(3) 0.47398(16) 0.103(3) Uani 0.6487(15) 1 d DG . P A 1
H32 H 0.4661 0.2965 0.4590 0.124 Uiso 0.6487(15) 1 calc R U P A 1
C33 C 0.50422(14) 0.3498(2) 0.48016(13) 0.073(2) Uani 0.6487(15) 1 d DG . P A 1
C34 C 0.50691(14) 0.3911(2) 0.50215(14) 0.0706(15) Uani 0.6487(15) 1 d DG . P A
1
H34 H 0.5317 0.4082 0.5064 0.085 Uiso 0.6487(15) 1 calc R U P A 1
C35 C 0.53979(17) 0.3369(3) 0.46166(15) 0.086(2) Uani 0.6487(15) 1 d D . P A 1
H35A H 0.5439 0.3691 0.4479 0.103 Uiso 0.6487(15) 1 calc R U P A 1
H35B H 0.5331 0.3043 0.4488 0.103 Uiso 0.6487(15) 1 calc R U P A 1
C36 C 0.6214(3) 0.3676(3) 0.43443(13) 0.087(3) Uani 0.6487(15) 1 d D U P A 1
H36A H 0.5960 0.3759 0.4247 0.131 Uiso 0.6487(15) 1 calc R U P A 1
H36B H 0.6357 0.4026 0.4381 0.131 Uiso 0.6487(15) 1 calc R U P A 1
H36C H 0.6372 0.3434 0.4212 0.131 Uiso 0.6487(15) 1 calc R U P A 1
C37 C 0.61415(15) 0.33841(18) 0.46370(8) 0.071(2) Uani 0.6487(15) 1 d DG . P A
1
C38 C 0.57918(12) 0.32438(18) 0.47633(10) 0.072(2) Uani 0.6487(15) 1 d DG . P A
1
C39 C 0.58670(13) 0.29868(19) 0.50286(10) 0.066(2) Uani 0.6487(15) 1 d DG . P A
1
N8 N 0.62633(13) 0.2968(2) 0.50662(9) 0.0634(17) Uani 0.6487(15) 1 d DG . P A 1
N7 N 0.64330(12) 0.3214(2) 0.48241(10) 0.075(2) Uani 0.6487(15) 1 d DG . P A 1
C40 C 0.5594(3) 0.2744(3) 0.52646(18) 0.086(3) Uani 0.6487(15) 1 d D U P A 1
H40A H 0.5751 0.2588 0.5430 0.129 Uiso 0.6487(15) 1 calc R U P A 1
H40B H 0.5420 0.3039 0.5343 0.129 Uiso 0.6487(15) 1 calc R U P A 1
H40C H 0.5433 0.2447 0.5174 0.129 Uiso 0.6487(15) 1 calc R U P A 1
C41 C 0.5730(3) 0.2351(4) 0.6538(2) 0.081(3) Uani 0.6487(15) 1 d D U P A 1
H41A H 0.5551 0.2524 0.6391 0.121 Uiso 0.6487(15) 1 calc R U P A 1
H41B H 0.5887 0.2060 0.6438 0.121 Uiso 0.6487(15) 1 calc R U P A 1
H41C H 0.5575 0.2183 0.6701 0.121 Uiso 0.6487(15) 1 calc R U P A 1
C42 C 0.6000(2) 0.2786(3) 0.66644(14) 0.065(2) Uani 0.6487(15) 1 d DG . P A 1
C43 C 0.6293(2) 0.2751(3) 0.68707(14) 0.078(2) Uani 0.6487(15) 1 d DG . P A 1
C44 C 0.64484(16) 0.3267(3) 0.69070(14) 0.072(2) Uani 0.6487(15) 1 d DG . P A 1
N10 N 0.62517(19) 0.3622(3) 0.67232(16) 0.0588(19) Uani 0.6487(15) 1 d DG . P A
1
N9 N 0.59744(19) 0.3325(3) 0.65733(14) 0.0551(16) Uani 0.6487(15) 1 d DG . P A
1
C45 C 0.6778(2) 0.3457(5) 0.7105(2) 0.089(3) Uani 0.6487(15) 1 d D U P A 1
H45A H 0.6881 0.3137 0.7220 0.134 Uiso 0.6487(15) 1 calc R U P A 1
H45B H 0.6990 0.3615 0.6981 0.134 Uiso 0.6487(15) 1 calc R U P A 1
H45C H 0.6680 0.3743 0.7246 0.134 Uiso 0.6487(15) 1 calc R U P A 1
C46 C 0.6434(4) 0.2229(5) 0.7037(2) 0.111(3) Uani 0.6487(15) 1 d D . P A 1
H46A H 0.6453 0.2323 0.7254 0.133 Uiso 0.6487(15) 1 calc R U P A 1
H46B H 0.6226 0.1939 0.7017 0.133 Uiso 0.6487(15) 1 calc R U P A 1
C47 C 0.6823(3) 0.1968(5) 0.6943(2) 0.077(3) Uani 0.6487(15) 1 d DG . P A 1
C48 C 0.7159(4) 0.2010(7) 0.7122(2) 0.089(3) Uani 0.6487(15) 1 d DG . P A 1
H38 H 0.7140 0.2161 0.7320 0.106 Uiso 0.6487(15) 1 calc R U P A 1
C49 C 0.7522(3) 0.1830(7) 0.7012(3) 0.104(3) Uani 0.6487(15) 1 d G . P A 1
H49 H 0.7752 0.1858 0.7135 0.125 Uiso 0.6487(15) 1 calc R U P A 1
C50 C 0.7550(3) 0.1608(5) 0.6723(3) 0.089(3) Uani 0.6487(15) 1 d DG . P A 1
H50 H 0.7799 0.1485 0.6648 0.107 Uiso 0.6487(15) 1 calc R U P A 1
C51 C 0.7214(3) 0.1566(5) 0.65434(19) 0.086(3) Uani 0.6487(15) 1 d DG . P A 1
C52 C 0.6850(3) 0.1746(6) 0.6653(2) 0.0845(16) Uani 0.6487(15) 1 d DG . P A 1
H52 H 0.6620 0.1718 0.6531 0.101 Uiso 0.6487(15) 1 calc R U P A 1
C53 C 0.7229(5) 0.1319(5) 0.62310(18) 0.119(4) Uani 0.6487(15) 1 d D . P A 1
H53A H 0.7018 0.1032 0.6213 0.143 Uiso 0.6487(15) 1 calc R U P A 1
H53B H 0.7486 0.1127 0.6204 0.143 Uiso 0.6487(15) 1 calc R U P A 1
C54 C 0.6438(4) 0.1603(4) 0.5825(3) 0.069(2) Uani 0.6487(15) 1 d D U P A 1
H54A H 0.6273 0.1784 0.5671 0.104 Uiso 0.6487(15) 1 calc R U P A 1
H54B H 0.6452 0.1200 0.5784 0.104 Uiso 0.6487(15) 1 calc R U P A 1
H54C H 0.6323 0.1666 0.6025 0.104 Uiso 0.6487(15) 1 calc R U P A 1
C55 C 0.6848(3) 0.1849(3) 0.5814(2) 0.066(2) Uani 0.6487(15) 1 d DG . P A 1
C56 C 0.7177(3) 0.1742(3) 0.5977(2) 0.094(3) Uani 0.6487(15) 1 d DG . P A 1
C57 C 0.7468(3) 0.2082(4) 0.5876(3) 0.100(4) Uani 0.6487(15) 1 d DG . P A 1
N12 N 0.7318(4) 0.2399(4) 0.5651(4) 0.081(3) Uani 0.6487(15) 1 d DG . P A 1
N11 N 0.6935(4) 0.2255(4) 0.5613(3) 0.0628(19) Uani 0.6487(15) 1 d DG . P A 1
C58 C 0.7888(4) 0.2131(7) 0.5980(5) 0.139(5) Uani 0.6487(15) 1 d D U P A 1
H58A H 0.7936 0.1865 0.6144 0.209 Uiso 0.6487(15) 1 calc R U P A 1
H58B H 0.8066 0.2047 0.5811 0.209 Uiso 0.6487(15) 1 calc R U P A 1
H58C H 0.7938 0.2513 0.6052 0.209 Uiso 0.6487(15) 1 calc R U P A 1
Cu1' Cu 0.6446(2) 0.4383(3) 0.67135(12) 0.099(2) Uani 0.3513(15) 1 d . . P A 2
Cu2' Cu 0.57792(11) 0.49577(15) 0.60823(8) 0.0715(8) Uani 0.3513(15) 1 d . . P
A 2
Cu3' Cu 0.5771(2) 0.3782(3) 0.63433(16) 0.094(2) Uani 0.3513(15) 1 d . . P A 2
Cu4' Cu 0.76182(8) 0.26508(10) 0.54103(5) 0.0583(6) Uani 0.3513(15) 1 d . . P A
2
Cu5' Cu 0.71652(11) 0.32325(12) 0.48723(7) 0.0758(8) Uani 0.3513(15) 1 d . . P
A 2
Cu6' Cu 0.66274(13) 0.2642(4) 0.53529(15) 0.0493(10) Uani 0.3513(15) 1 d . . P
A 2
S1' S 0.68431(11) 0.67205(15) 0.63888(11) 0.0741(11) Uani 0.3513(15) 1 d . . P
A 2
S2' S 0.8579(6) 0.6316(8) 0.5775(4) 0.062(3) Uani 0.3513(15) 1 d . . P A 2
S3' S 0.86581(18) 0.42902(17) 0.49119(14) 0.110(2) Uani 0.3513(15) 1 d . . P A
2
C1' C 0.7007(4) 0.5534(8) 0.6770(3) 0.112(4) Uani 0.3513(15) 1 d D . P A 2
H1'A H 0.7006 0.5156 0.6856 0.168 Uiso 0.3513(15) 1 calc R U P A 2
H1'B H 0.7262 0.5604 0.6672 0.168 Uiso 0.3513(15) 1 calc R U P A 2
H1'C H 0.6966 0.5809 0.6931 0.168 Uiso 0.3513(15) 1 calc R U P A 2
C2' C 0.6681(3) 0.5583(5) 0.65417(18) 0.087(3) Uani 0.3513(15) 1 d DG . P A 2
C3' C 0.6589(2) 0.6038(3) 0.63754(18) 0.083(3) Uani 0.3513(15) 1 d DG . P A 2
C4' C 0.6277(3) 0.5907(3) 0.61988(18) 0.074(2) Uani 0.3513(15) 1 d DG . P A 2
N2' N 0.6177(3) 0.5370(3) 0.6256(2) 0.0647(16) Uani 0.3513(15) 1 d DG . P A 2
N1' N 0.6426(3) 0.5170(3) 0.6468(2) 0.081(2) Uani 0.3513(15) 1 d DG . P A 2
C5' C 0.6071(4) 0.6279(5) 0.5976(3) 0.083(2) Uani 0.3513(15) 1 d D . P A 2
H5'A H 0.5854 0.6072 0.5880 0.124 Uiso 0.3513(15) 1 calc R U P A 2
H5'B H 0.5964 0.6607 0.6081 0.124 Uiso 0.3513(15) 1 calc R U P A 2
H5'C H 0.6260 0.6401 0.5821 0.124 Uiso 0.3513(15) 1 calc R U P A 2
C6' C 0.7313(3) 0.6582(4) 0.6219(2) 0.0629(16) Uani 0.3513(15) 1 d G . P A 2
C7' C 0.7345(2) 0.6228(4) 0.5972(2) 0.0604(15) Uani 0.3513(15) 1 d G . P A 2
H7' H 0.7116 0.6049 0.5893 0.072 Uiso 0.3513(15) 1 calc R U P A 2
C8' C 0.7712(2) 0.6135(4) 0.58389(17) 0.0558(14) Uani 0.3513(15) 1 d G . P A 2
H8' H 0.7734 0.5892 0.5670 0.067 Uiso 0.3513(15) 1 calc R U P A 2
C9' C 0.8047(2) 0.6397(4) 0.5954(2) 0.0514(15) Uani 0.3513(15) 1 d G . P A 2
C10' C 0.8015(3) 0.6752(5) 0.6201(2) 0.0596(15) Uani 0.3513(15) 1 d G . P A 2
H10' H 0.8244 0.6931 0.6280 0.072 Uiso 0.3513(15) 1 calc R U P A 2
C11' C 0.7648(4) 0.6844(5) 0.6334(2) 0.073(2) Uani 0.3513(15) 1 d G . P A 2
H11' H 0.7627 0.7087 0.6503 0.087 Uiso 0.3513(15) 1 calc R U P A 2
C12' C 0.8519(4) 0.5733(3) 0.5574(2) 0.0496(15) Uani 0.3513(15) 1 d G . P A 2
C13' C 0.8333(3) 0.5225(4) 0.56348(17) 0.0574(14) Uani 0.3513(15) 1 d G . P A 2
H13' H 0.8182 0.5182 0.5814 0.069 Uiso 0.3513(15) 1 calc R U P A 2
C14' C 0.8369(3) 0.4782(3) 0.5433(2) 0.0648(16) Uani 0.3513(15) 1 d G . P A 2
H14' H 0.8242 0.4435 0.5475 0.078 Uiso 0.3513(15) 1 calc R U P A 2
C15' C 0.8590(3) 0.4846(4) 0.5171(2) 0.0669(17) Uani 0.3513(15) 1 d G . P A 2
C16' C 0.8775(3) 0.5353(5) 0.5110(2) 0.0681(15) Uani 0.3513(15) 1 d G . P A 2
H16' H 0.8927 0.5396 0.4931 0.082 Uiso 0.3513(15) 1 calc R U P A 2
C17' C 0.8740(3) 0.5796(4) 0.5312(3) 0.062(2) Uani 0.3513(15) 1 d G . P A 2
H17' H 0.8867 0.6143 0.5270 0.074 Uiso 0.3513(15) 1 calc R U P A 2
C18' C 0.8585(4) 0.3185(7) 0.5392(3) 0.114(4) Uani 0.3513(15) 1 d D . P A 2
H18D H 0.8495 0.2860 0.5509 0.170 Uiso 0.3513(15) 1 calc R U P A 2
H18E H 0.8815 0.3078 0.5270 0.170 Uiso 0.3513(15) 1 calc R U P A 2
H18F H 0.8659 0.3487 0.5531 0.170 Uiso 0.3513(15) 1 calc R U P A 2
C19' C 0.8259(2) 0.3381(4) 0.51890(16) 0.081(2) Uani 0.3513(15) 1 d DG . P A 2
C20' C 0.8268(2) 0.3815(3) 0.49940(16) 0.078(2) Uani 0.3513(15) 1 d DG . P A 2
C21' C 0.7912(3) 0.3844(3) 0.48564(16) 0.072(2) Uani 0.3513(15) 1 d DG . P A 2
N4' N 0.7683(2) 0.3428(4) 0.49664(18) 0.0707(16) Uani 0.3513(15) 1 d DG . P A 2
N3' N 0.7897(3) 0.3142(3) 0.51720(17) 0.0760(18) Uani 0.3513(15) 1 d DG . P A 2
C22' C 0.7778(5) 0.4256(5) 0.4623(3) 0.083(2) Uani 0.3513(15) 1 d D . P A 2
H22D H 0.7504 0.4173 0.4565 0.124 Uiso 0.3513(15) 1 calc R U P A 2
H22E H 0.7793 0.4636 0.4705 0.124 Uiso 0.3513(15) 1 calc R U P A 2
H22F H 0.7949 0.4228 0.4445 0.124 Uiso 0.3513(15) 1 calc R U P A 2
C23' C 0.5113(5) 0.5170(5) 0.5496(3) 0.104(3) Uani 0.3513(15) 1 d D . P A 2
H23D H 0.4904 0.5140 0.5344 0.155 Uiso 0.3513(15) 1 calc R U P A 2
H23E H 0.5046 0.5468 0.5640 0.155 Uiso 0.3513(15) 1 calc R U P A 2
H23F H 0.5365 0.5258 0.5398 0.155 Uiso 0.3513(15) 1 calc R U P A 2
C24' C 0.5149(3) 0.4626(3) 0.5661(2) 0.094(4) Uani 0.3513(15) 1 d DG . P A 2
C25' C 0.4935(2) 0.4156(3) 0.56152(16) 0.053(3) Uani 0.3513(15) 1 d DG . P A 2
C26' C 0.5062(3) 0.3763(3) 0.5812(2) 0.080(3) Uani 0.3513(15) 1 d DG . P A 2
N6' N 0.5355(4) 0.3990(5) 0.5979(3) 0.081(2) Uani 0.3513(15) 1 d DG . P A 2
N5' N 0.5409(3) 0.4523(5) 0.5886(3) 0.075(2) Uani 0.3513(15) 1 d DG . P A 2
C27' C 0.4918(5) 0.3173(4) 0.5850(4) 0.092(3) Uani 0.3513(15) 1 d D . P A 2
H27D H 0.5068 0.2990 0.6011 0.138 Uiso 0.3513(15) 1 calc R U P A 2
H27E H 0.4636 0.3177 0.5902 0.138 Uiso 0.3513(15) 1 calc R U P A 2
H27F H 0.4955 0.2967 0.5661 0.138 Uiso 0.3513(15) 1 calc R U P A 2
C28' C 0.4610(3) 0.4085(6) 0.5384(2) 0.094(3) Uani 0.3513(15) 1 d D . P A 2
H28C H 0.4392 0.3866 0.5475 0.113 Uiso 0.3513(15) 1 calc R U P A 2
H28D H 0.4504 0.4458 0.5330 0.113 Uiso 0.3513(15) 1 calc R U P A 2
C29' C 0.4745(3) 0.3794(5) 0.5101(2) 0.087(3) Uani 0.3513(15) 1 d DG . P A 2
C30' C 0.4506(3) 0.3407(5) 0.4954(3) 0.094(3) Uani 0.3513(15) 1 d DG . P A 2
H30' H 0.4252 0.3319 0.5032 0.113 Uiso 0.3513(15) 1 calc R U P A 2
C31' C 0.4639(3) 0.3148(6) 0.4692(3) 0.122(5) Uani 0.3513(15) 1 d G . P A 2
H31' H 0.4476 0.2883 0.4591 0.147 Uiso 0.3513(15) 1 calc R U P A 2
C32' C 0.5011(3) 0.3276(5) 0.4577(2) 0.103(3) Uani 0.3513(15) 1 d DG . P A 2
H32' H 0.5103 0.3099 0.4398 0.124 Uiso 0.3513(15) 1 calc R U P A 2
C33' C 0.5250(3) 0.3664(5) 0.4725(3) 0.073(2) Uani 0.3513(15) 1 d DG . P A 2
C34' C 0.5117(3) 0.3923(5) 0.4986(3) 0.0706(15) Uani 0.3513(15) 1 d DG . P A 2
H34' H 0.5280 0.4188 0.5087 0.085 Uiso 0.3513(15) 1 calc R U P A 2
C35' C 0.5660(2) 0.3773(5) 0.4650(2) 0.086(2) Uani 0.3513(15) 1 d D . P A 2
H35C H 0.5705 0.4170 0.4704 0.103 Uiso 0.3513(15) 1 calc R U P A 2
H35D H 0.5674 0.3754 0.4427 0.103 Uiso 0.3513(15) 1 calc R U P A 2
C36' C 0.6522(4) 0.3819(6) 0.4374(2) 0.087(3) Uani 0.3513(15) 1 d D . P A 2
H36D H 0.6805 0.3753 0.4339 0.131 Uiso 0.3513(15) 1 calc R U P A 2
H36E H 0.6372 0.3703 0.4195 0.131 Uiso 0.3513(15) 1 calc R U P A 2
H36F H 0.6478 0.4219 0.4412 0.131 Uiso 0.3513(15) 1 calc R U P A 2
C37' C 0.6388(2) 0.3486(4) 0.46422(16) 0.071(2) Uani 0.3513(15) 1 d DG . P A 2
C38' C 0.6022(2) 0.3462(3) 0.47628(18) 0.072(2) Uani 0.3513(15) 1 d DG . P A 2
C39' C 0.6034(3) 0.3111(4) 0.5002(2) 0.066(2) Uani 0.3513(15) 1 d DG . P A 2
N8' N 0.6408(3) 0.2919(4) 0.5029(2) 0.0634(17) Uani 0.3513(15) 1 d DG . P A 2
N7' N 0.6627(2) 0.3151(5) 0.4807(2) 0.075(2) Uani 0.3513(15) 1 d DG . P A 2
C40' C 0.5703(4) 0.2945(6) 0.5211(3) 0.086(3) Uani 0.3513(15) 1 d D . P A 2
H40D H 0.5804 0.2684 0.5363 0.129 Uiso 0.3513(15) 1 calc R U P A 2
H40E H 0.5598 0.3280 0.5311 0.129 Uiso 0.3513(15) 1 calc R U P A 2
H40F H 0.5492 0.2764 0.5095 0.129 Uiso 0.3513(15) 1 calc R U P A 2
C41' C 0.5772(7) 0.2443(9) 0.6636(4) 0.081(3) Uani 0.3513(15) 1 d D . P A 2
H41D H 0.5577 0.2617 0.6503 0.121 Uiso 0.3513(15) 1 calc R U P A 2
H41E H 0.5903 0.2134 0.6530 0.121 Uiso 0.3513(15) 1 calc R U P A 2
H41F H 0.5640 0.2297 0.6816 0.121 Uiso 0.3513(15) 1 calc R U P A 2
C42' C 0.6074(4) 0.2869(7) 0.6727(3) 0.065(2) Uani 0.3513(15) 1 d DG . P A 2
C43' C 0.6391(4) 0.2798(6) 0.6908(3) 0.078(2) Uani 0.3513(15) 1 d DG . P A 2
C44' C 0.6582(3) 0.3294(7) 0.6928(3) 0.072(2) Uani 0.3513(15) 1 d DG . P A 2
N10' N 0.6383(4) 0.3671(7) 0.6760(4) 0.0588(19) Uani 0.3513(15) 1 d DG . P A 2
N9' N 0.6069(4) 0.3408(8) 0.6635(3) 0.0551(16) Uani 0.3513(15) 1 d DG . P A 2
C45' C 0.6950(4) 0.3422(11) 0.7103(5) 0.089(3) Uani 0.3513(15) 1 d D . P A 2
H45D H 0.7040 0.3083 0.7207 0.134 Uiso 0.3513(15) 1 calc R U P A 2
H45E H 0.7157 0.3551 0.6964 0.134 Uiso 0.3513(15) 1 calc R U P A 2
H45F H 0.6894 0.3716 0.7251 0.134 Uiso 0.3513(15) 1 calc R U P A 2
C46' C 0.6516(7) 0.2263(8) 0.7063(4) 0.111(3) Uani 0.3513(15) 1 d D . P A 2
H46C H 0.6551 0.2331 0.7282 0.133 Uiso 0.3513(15) 1 calc R U P A 2
H46D H 0.6307 0.1975 0.7037 0.133 Uiso 0.3513(15) 1 calc R U P A 2
C47' C 0.6898(6) 0.2055(11) 0.6929(5) 0.077(3) Uani 0.3513(15) 1 d DG . P A 2
C48' C 0.7244(7) 0.2069(14) 0.7098(5) 0.089(3) Uani 0.3513(15) 1 d DG . P A 2
H48' H 0.7254 0.2281 0.7279 0.106 Uiso 0.3513(15) 1 calc R U P A 2
C49' C 0.7576(7) 0.1773(14) 0.7003(6) 0.104(3) Uani 0.3513(15) 1 d G . P A 2
H49' H 0.7812 0.1783 0.7119 0.125 Uiso 0.3513(15) 1 calc R U P A 2
C50' C 0.7561(7) 0.1463(11) 0.6737(5) 0.089(3) Uani 0.3513(15) 1 d DG . P A 2
H50' H 0.7788 0.1261 0.6672 0.107 Uiso 0.3513(15) 1 calc R U P A 2
C51' C 0.7215(7) 0.1449(10) 0.6568(4) 0.086(3) Uani 0.3513(15) 1 d DG . P A 2
C52' C 0.6884(6) 0.1745(12) 0.6663(4) 0.0845(16) Uani 0.3513(15) 1 d DG . P A 2
H52' H 0.6647 0.1735 0.6547 0.101 Uiso 0.3513(15) 1 calc R U P A 2
C53' C 0.7209(8) 0.1199(11) 0.6258(3) 0.119(4) Uani 0.3513(15) 1 d D . P A 2
H53C H 0.6985 0.0933 0.6247 0.143 Uiso 0.3513(15) 1 calc R U P A 2
H53D H 0.7456 0.0982 0.6230 0.143 Uiso 0.3513(15) 1 calc R U P A 2
C54' C 0.6440(7) 0.1460(8) 0.5875(6) 0.069(2) Uani 0.3513(15) 1 d D . P A 2
H54D H 0.6260 0.1621 0.5725 0.104 Uiso 0.3513(15) 1 calc R U P A 2
H54E H 0.6458 0.1054 0.5845 0.104 Uiso 0.3513(15) 1 calc R U P A 2
H54F H 0.6340 0.1537 0.6078 0.104 Uiso 0.3513(15) 1 calc R U P A 2
C55' C 0.6843(7) 0.1717(6) 0.5839(5) 0.066(2) Uani 0.3513(15) 1 d DG . P A 2
C56' C 0.7172(7) 0.1609(8) 0.6001(4) 0.094(3) Uani 0.3513(15) 1 d DG . P A 2
C57' C 0.7467(7) 0.1934(10) 0.5893(7) 0.100(4) Uani 0.3513(15) 1 d DG . P A 2
N12' N 0.7319(8) 0.2243(10) 0.5664(8) 0.081(3) Uani 0.3513(15) 1 d DG . P A 2
N11' N 0.6934(8) 0.2109(8) 0.5631(6) 0.0628(19) Uani 0.3513(15) 1 d DG . P A 2
C58' C 0.7886(7) 0.1959(15) 0.6002(9) 0.139(5) Uani 0.3513(15) 1 d D . P A 2
H58D H 0.8034 0.2233 0.5881 0.209 Uiso 0.3513(15) 1 calc R U P A 2
H58E H 0.7890 0.2072 0.6215 0.209 Uiso 0.3513(15) 1 calc R U P A 2
H58F H 0.8009 0.1589 0.5981 0.209 Uiso 0.3513(15) 1 calc R U P A 2
Cu7 Cu 0.60631(2) 0.60700(3) 0.70890(2) 0.0605(2) Uani 1 1 d . . . . .
Cu8 Cu 0.54248(2) 0.59565(3) 0.65649(2) 0.0652(2) Uani 1 1 d . . . . .
Cu9 Cu 0.56049(2) 0.49048(3) 0.69951(2) 0.0602(2) Uani 1 1 d . . . . .
S4 S 0.59797(6) 0.82114(6) 0.65207(4) 0.0887(5) Uani 1 1 d . . . . .
S5 S 0.5000 0.95788(7) 0.7500 0.0730(5) Uani 1 2 d S T P . .
N13 N 0.59414(13) 0.66916(15) 0.68510(8) 0.0593(10) Uani 1 1 d . . . . .
N14 N 0.57004(14) 0.66242(17) 0.66069(10) 0.0674(11) Uani 1 1 d . . . . .
N15 N 0.51176(14) 0.53213(16) 0.65331(8) 0.0621(10) Uani 1 1 d . . . . .
N16 N 0.51951(14) 0.48646(15) 0.67172(8) 0.0610(10) Uani 1 1 d . . . . .
N17 N 0.38071(15) 0.54590(17) 0.76720(9) 0.0682(11) Uani 1 1 d . . . . .
N18 N 0.39941(14) 0.49538(16) 0.77182(9) 0.0636(10) Uani 1 1 d . . . . .
C59 C 0.6347(3) 0.7433(3) 0.70851(15) 0.098(2) Uani 1 1 d . . . . .
H59A H 0.6449 0.7117 0.7203 0.147 Uiso 1 1 calc R U . . .
H59B H 0.6207 0.7693 0.7219 0.147 Uiso 1 1 calc R U . . .
H59C H 0.6568 0.7628 0.6987 0.147 Uiso 1 1 calc R U . . .
C60 C 0.60732(17) 0.7225(2) 0.68552(11) 0.0651(13) Uani 1 1 d . . . . .
C61 C 0.59102(19) 0.7500(2) 0.66111(12) 0.0715(14) Uani 1 1 d . . . . .
C62 C 0.5681(2) 0.7112(2) 0.64575(14) 0.0787(16) Uani 1 1 d . . . . .
C63 C 0.5463(3) 0.7162(4) 0.6162(2) 0.153(4) Uani 1 1 d . . . . .
H63A H 0.5177 0.7177 0.6200 0.230 Uiso 1 1 calc R U . . .
H63B H 0.5523 0.6836 0.6035 0.230 Uiso 1 1 calc R U . . .
H63C H 0.5546 0.7504 0.6057 0.230 Uiso 1 1 calc R U . . .
C64 C 0.56868(18) 0.8557(2) 0.68002(12) 0.0709(14) Uani 1 1 d . . . . .
C65 C 0.53533(18) 0.8320(2) 0.69330(12) 0.0717(14) Uani 1 1 d . . . . .
H65 H 0.5273 0.7954 0.6875 0.086 Uiso 1 1 calc R U . . .
C66 C 0.51363(17) 0.8605(2) 0.71469(12) 0.0667(12) Uani 1 1 d . . . . .
H66 H 0.4905 0.8442 0.7231 0.080 Uiso 1 1 calc R U . . .
C67 C 0.52604(17) 0.9142(2) 0.72407(11) 0.0654(12) Uani 1 1 d . . . . .
C68 C 0.55799(18) 0.9382(2) 0.70991(12) 0.0695(14) Uani 1 1 d . . . . .
H68 H 0.5654 0.9753 0.7151 0.083 Uiso 1 1 calc R U . . .
C69 C 0.57941(17) 0.9099(2) 0.68848(12) 0.0665(13) Uani 1 1 d . . . . .
H69 H 0.6017 0.9273 0.6793 0.080 Uiso 1 1 calc R U . . .
C70 C 0.4633(2) 0.5614(2) 0.61446(11) 0.0730(14) Uani 1 1 d . . . . .
H70A H 0.4818 0.5927 0.6122 0.110 Uiso 1 1 calc R U . . .
H70B H 0.4377 0.5755 0.6216 0.110 Uiso 1 1 calc R U . . .
H70C H 0.4598 0.5428 0.5949 0.110 Uiso 1 1 calc R U . . .
C71 C 0.47938(17) 0.5206(2) 0.63667(10) 0.0623(12) Uani 1 1 d . . . . .
C72 C 0.46551(17) 0.46721(19) 0.64377(10) 0.0638(12) Uani 1 1 d . . . . .
C73 C 0.49144(17) 0.44785(19) 0.66597(10) 0.0622(12) Uani 1 1 d . . . . .
C74 C 0.4919(2) 0.3929(2) 0.68249(13) 0.0770(15) Uani 1 1 d . . . . .
H74A H 0.5186 0.3856 0.6901 0.116 Uiso 1 1 calc R U . . .
H74B H 0.4840 0.3629 0.6687 0.116 Uiso 1 1 calc R U . . .
H74C H 0.4733 0.3946 0.6995 0.116 Uiso 1 1 calc R U . . .
C75 C 0.43057(18) 0.4387(2) 0.62970(11) 0.0703(14) Uani 1 1 d . . . . .
H75A H 0.4315 0.3984 0.6348 0.084 Uiso 1 1 calc R U . . .
H75B H 0.4326 0.4421 0.6075 0.084 Uiso 1 1 calc R U . . .
C76 C 0.39113(17) 0.46232(19) 0.63971(11) 0.0648(13) Uani 1 1 d . . . . .
C77 C 0.3673(2) 0.4948(2) 0.62075(13) 0.0783(16) Uani 1 1 d . . . . .
H77 H 0.3755 0.5018 0.6006 0.094 Uiso 1 1 calc R U . . .
C78 C 0.3321(2) 0.5167(3) 0.63084(14) 0.0859(17) Uani 1 1 d . . . . .
H78 H 0.3167 0.5396 0.6178 0.103 Uiso 1 1 calc R U . . .
C79 C 0.3187(2) 0.5058(3) 0.65968(14) 0.0816(16) Uani 1 1 d . . . . .
H79 H 0.2943 0.5210 0.6665 0.098 Uiso 1 1 calc R U . . .
C80 C 0.34169(18) 0.4719(2) 0.67902(11) 0.0700(14) Uani 1 1 d . . . . .
C81 C 0.37756(19) 0.4517(2) 0.66888(11) 0.0670(13) Uani 1 1 d . . . . .
H81 H 0.3934 0.4300 0.6821 0.080 Uiso 1 1 calc R U . . .
C82 C 0.3282(2) 0.4594(3) 0.71100(12) 0.0804(16) Uani 1 1 d . . . . .
H82A H 0.3010 0.4740 0.7137 0.097 Uiso 1 1 calc R U . . .
H82B H 0.3273 0.4183 0.7138 0.097 Uiso 1 1 calc R U . . .
C83 C 0.3296(2) 0.5881(3) 0.73463(15) 0.0917(19) Uani 1 1 d . . . . .
H83A H 0.3322 0.6190 0.7490 0.138 Uiso 1 1 calc R U . . .
H83B H 0.3018 0.5767 0.7333 0.138 Uiso 1 1 calc R U . . .
H83C H 0.3388 0.6003 0.7147 0.138 Uiso 1 1 calc R U . . .
C84 C 0.35400(19) 0.5394(2) 0.74508(12) 0.0750(14) Uani 1 1 d . . . . .
C85 C 0.35421(19) 0.4841(2) 0.73512(12) 0.0722(14) Uani 1 1 d . . . . .
C86 C 0.38408(19) 0.4584(2) 0.75213(11) 0.0687(14) Uani 1 1 d . . . . .
C87 C 0.4007(2) 0.4000(2) 0.75058(13) 0.0823(17) Uani 1 1 d . . . . .
H87A H 0.4085 0.3878 0.7709 0.123 Uiso 1 1 calc R U . . .
H87B H 0.4239 0.3997 0.7373 0.123 Uiso 1 1 calc R U . . .
H87C H 0.3806 0.3745 0.7425 0.123 Uiso 1 1 calc R U . . .
O1 O 0.4685(11) 0.2369(13) 0.7357(8) 0.174(9) Uiso 0.25 1 d D . P B -1
C88 C 0.4629(15) 0.229(2) 0.7677(9) 0.174(9) Uiso 0.25 1 d D . P B -1
H88A H 0.4607 0.1886 0.7729 0.209 Uiso 0.25 1 calc R U P B -1
H88B H 0.4393 0.2491 0.7752 0.209 Uiso 0.25 1 calc R U P B -1
C89 C 0.5013(18) 0.254(3) 0.7796(7) 0.174(9) Uiso 0.25 1 d D . P B -1
H89A H 0.5177 0.2259 0.7899 0.209 Uiso 0.25 1 calc R U P B -1
H89B H 0.4959 0.2855 0.7938 0.209 Uiso 0.25 1 calc R U P B -1
C90 C 0.5213(12) 0.276(2) 0.7506(10) 0.174(9) Uiso 0.25 1 d D . P B -1
H90A H 0.5383 0.3085 0.7548 0.209 Uiso 0.25 1 calc R U P B -1
H90B H 0.5374 0.2458 0.7411 0.209 Uiso 0.25 1 calc R U P B -1
C91 C 0.4862(14) 0.2913(17) 0.7309(8) 0.174(9) Uiso 0.25 1 d D . P B -1
H91A H 0.4703 0.3226 0.7391 0.209 Uiso 0.25 1 calc R U P B -1
H91B H 0.4935 0.2985 0.7096 0.209 Uiso 0.25 1 calc R U P B -1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.761(5) . ?
Cu1 N10 1.935(8) . ?
Cu1 Cu2 2.816(3) . ?
Cu2 N2 1.881(5) . ?
Cu2 N5 1.901(5) . ?
Cu3 N6 1.789(5) . ?
Cu3 N9 1.836(7) . ?
Cu4 N3 1.851(5) . ?
Cu4 N12 1.951(11) . ?
Cu5 N7 1.828(4) . ?
Cu5 N4 1.860(5) . ?
Cu6 N11 1.791(11) . ?
Cu6 N8 1.949(6) . ?
S1 C3 1.778(5) . ?
S1 C6 1.780(4) . ?
S2 C9 1.654(11) . ?
S2 C12 1.846(10) . ?
S3 C15 1.780(4) . ?
S3 C20 1.815(5) . ?
C1 C2 1.499(6) . ?
C2 C3 1.3500 . ?
C2 N1 1.3500 . ?
C3 C4 1.3500 . ?
C4 N2 1.3500 . ?
C4 C5 1.495(5) . ?
N2 N1 1.3500 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C18 C19 1.499(6) . ?
C19 N3 1.3500 . ?
C19 C20 1.3500 . ?
C20 C21 1.3500 . ?
C21 N4 1.3500 . ?
C21 C22 1.493(5) . ?
N4 N3 1.3500 . ?
C23 C24 1.507(5) . ?
C24 N5 1.3500 . ?
C24 C25 1.3500 . ?
C25 C26 1.3500 . ?
C25 C28 1.511(5) . ?
C26 N6 1.3500 . ?
C26 C27 1.502(6) . ?
N6 N5 1.3500 . ?
C28 C29 1.510(6) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 C35 1.487(5) . ?
C35 C38 1.511(5) . ?
C36 C37 1.492(5) . ?
C37 N7 1.3500 . ?
C37 C38 1.3500 . ?
C38 C39 1.3500 . ?
C39 N8 1.3500 . ?
C39 C40 1.510(6) . ?
N8 N7 1.3500 . ?
C41 C42 1.492(6) . ?
C42 C43 1.3500 . ?
C42 N9 1.3500 . ?
C43 C44 1.3500 . ?
C43 C46 1.525(5) . ?
C44 N10 1.3500 . ?
C44 C45 1.490(6) . ?
N10 N9 1.3500 . ?
C46 C47 1.512(6) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 C53 1.506(5) . ?
C53 C56 1.522(5) . ?
C54 C55 1.504(6) . ?
C55 C56 1.3500 . ?
C55 N11 1.3500 . ?
C56 C57 1.3500 . ?
C57 N12 1.3500 . ?
C57 C58 1.497(6) . ?
N12 N11 1.3500 . ?
Cu1' N10' 1.727(17) . ?
Cu1' N1' 2.170(9) . ?
Cu2' N2' 1.834(9) . ?
Cu2' N5' 1.843(9) . ?
Cu2' Cu3' 3.036(8) . ?
Cu3' N9' 1.865(15) . ?
Cu3' N6' 2.197(10) . ?
Cu4' N12' 1.80(2) . ?
Cu4' N3' 1.838(8) . ?
Cu4' Cu5' 2.560(4) 13_656 ?
Cu5' N7' 1.852(9) . ?
Cu5' N4' 1.858(8) . ?
Cu5' Cu4' 2.560(4) 13_656 ?
Cu6' N8' 1.746(10) . ?
Cu6' N11' 2.05(2) . ?
S1' C6' 1.788(8) . ?
S1' C3' 1.842(9) . ?
S2' C12' 1.664(19) . ?
S2' C9' 1.97(2) . ?
S3' C15' 1.769(9) . ?
S3' C20' 1.778(9) . ?
C1' C2' 1.499(6) . ?
C2' C3' 1.3500 . ?
C2' N1' 1.3500 . ?
C3' C4' 1.3500 . ?
C4' N2' 1.3500 . ?
C4' C5' 1.501(6) . ?
N2' N1' 1.3500 . ?
C6' C7' 1.3900 . ?
C6' C11' 1.3900 . ?
C7' C8' 1.3900 . ?
C8' C9' 1.3900 . ?
C9' C10' 1.3900 . ?
C10' C11' 1.3900 . ?
C12' C13' 1.3900 . ?
C12' C17' 1.3900 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C15' C16' 1.3900 . ?
C16' C17' 1.3900 . ?
C18' C19' 1.499(6) . ?
C19' C20' 1.3500 . ?
C19' N3' 1.3500 . ?
C20' C21' 1.3500 . ?
C21' N4' 1.3500 . ?
C21' C22' 1.497(6) . ?
N4' N3' 1.3500 . ?
C23' C24' 1.495(6) . ?
C24' N5' 1.3500 . ?
C24' C25' 1.3500 . ?
C25' C26' 1.3500 . ?
C25' C28' 1.512(6) . ?
C26' N6' 1.3500 . ?
C26' C27' 1.500(6) . ?
N6' N5' 1.3500 . ?
C28' C29' 1.502(6) . ?
C29' C30' 1.3900 . ?
C29' C34' 1.3900 . ?
C30' C31' 1.3900 . ?
C31' C32' 1.3900 . ?
C32' C33' 1.3900 . ?
C33' C34' 1.3900 . ?
C33' C35' 1.446(7) . ?
C35' C38' 1.516(6) . ?
C36' C37' 1.500(6) . ?
C37' C38' 1.3500 . ?
C37' N7' 1.3500 . ?
C38' C39' 1.3500 . ?
C39' N8' 1.3500 . ?
C39' C40' 1.506(6) . ?
N8' N7' 1.3500 . ?
C41' C42' 1.495(6) . ?
C42' C43' 1.3500 . ?
C42' N9' 1.3500 . ?
C43' C44' 1.3500 . ?
C43' C46' 1.510(6) . ?
C44' N10' 1.3500 . ?
C44' C45' 1.495(6) . ?
N10' N9' 1.3500 . ?
C46' C47' 1.507(7) . ?
C47' C48' 1.3900 . ?
C47' C52' 1.3900 . ?
C48' C49' 1.3900 . ?
C49' C50' 1.3900 . ?
C50' C51' 1.3900 . ?
C51' C52' 1.3900 . ?
C51' C53' 1.495(9) . ?
C53' C56' 1.506(6) . ?
C54' C55' 1.501(6) . ?
C55' C56' 1.3500 . ?
C55' N11' 1.3500 . ?
C56' C57' 1.3500 . ?
C57' N12' 1.3500 . ?
C57' C58' 1.498(6) . ?
N12' N11' 1.3500 . ?
Cu7 N17 1.855(4) 3_656 ?
Cu7 N13 1.866(4) . ?
Cu8 N15 1.843(4) . ?
Cu8 N14 1.855(4) . ?
Cu9 N16 1.855(4) . ?
Cu9 N18 1.861(4) 3_656 ?
S4 C61 1.760(5) . ?
S4 C64 1.787(6) . ?
S5 C67 1.784(5) . ?
S5 C67 1.784(5) 3_656 ?
N13 C60 1.349(6) . ?
N13 N14 1.363(6) . ?
N14 C62 1.341(6) . ?
N15 C71 1.348(7) . ?
N15 N16 1.387(5) . ?
N16 C73 1.347(7) . ?
N17 C84 1.341(7) . ?
N17 N18 1.377(6) . ?
N17 Cu7 1.855(4) 3_656 ?
N18 C86 1.345(6) . ?
N18 Cu9 1.861(4) 3_656 ?
C59 C60 1.462(8) . ?
C60 C61 1.380(8) . ?
C61 C62 1.386(9) . ?
C62 C63 1.510(10) . ?
C64 C65 1.391(8) . ?
C64 C69 1.396(7) . ?
C65 C66 1.378(8) . ?
C66 C67 1.411(7) . ?
C67 C68 1.374(8) . ?
C68 C69 1.372(8) . ?
C70 C71 1.486(7) . ?
C71 C72 1.395(7) . ?
C72 C73 1.396(7) . ?
C72 C75 1.498(7) . ?
C73 C74 1.501(7) . ?
C75 C76 1.513(8) . ?
C76 C81 1.395(7) . ?
C76 C77 1.398(8) . ?
C77 C78 1.374(9) . ?
C78 C79 1.380(9) . ?
C79 C80 1.411(9) . ?
C80 C81 1.379(8) . ?
C80 C82 1.518(7) . ?
C82 C85 1.502(7) . ?
C83 C84 1.498(8) . ?
C84 C85 1.394(8) . ?
C85 C86 1.401(8) . ?
C86 C87 1.505(8) . ?
O1 C88 1.443(10) . ?
O1 C91 1.445(10) . ?
C88 C89 1.526(10) . ?
C89 C90 1.537(10) . ?
C90 C91 1.520(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N10 163.7(3) . . ?
N1 Cu1 Cu2 69.5(2) . . ?
N10 Cu1 Cu2 126.55(18) . . ?
N2 Cu2 N5 177.8(3) . . ?
N2 Cu2 Cu1 63.03(16) . . ?
N5 Cu2 Cu1 115.64(19) . . ?
N6 Cu3 N9 172.8(3) . . ?
N3 Cu4 N12 177.3(4) . . ?
N7 Cu5 N4 171.7(2) . . ?
N11 Cu6 N8 172.4(6) . . ?
C3 S1 C6 103.1(2) . . ?
C9 S2 C12 109.3(6) . . ?
C15 S3 C20 103.3(2) . . ?
C3 C2 N1 108.0 . . ?
C3 C2 C1 128.4(5) . . ?
N1 C2 C1 123.6(5) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 S1 127.3(3) . . ?
C4 C3 S1 124.7(3) . . ?
C3 C4 N2 108.0 . . ?
C3 C4 C5 128.0(4) . . ?
N2 C4 C5 124.0(4) . . ?
N1 N2 C4 108.0 . . ?
N1 N2 Cu2 115.7(3) . . ?
C4 N2 Cu2 136.2(3) . . ?
N2 N1 C2 108.0 . . ?
N2 N1 Cu1 111.5(3) . . ?
C2 N1 Cu1 140.4(3) . . ?
C7 C6 C11 120.0 . . ?
C7 C6 S1 123.1(3) . . ?
C11 C6 S1 116.9(3) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 S2 122.8(5) . . ?
C10 C9 S2 117.0(5) . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C6 120.0 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 S2 122.8(5) . . ?
C17 C12 S2 117.1(5) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 S3 118.5(3) . . ?
C14 C15 S3 121.5(3) . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C12 120.0 . . ?
N3 C19 C20 108.0 . . ?
N3 C19 C18 122.3(5) . . ?
C20 C19 C18 129.7(5) . . ?
C21 C20 C19 108.0 . . ?
C21 C20 S3 126.3(3) . . ?
C19 C20 S3 125.7(3) . . ?
N4 C21 C20 108.0 . . ?
N4 C21 C22 122.7(4) . . ?
C20 C21 C22 129.3(4) . . ?
C21 N4 N3 108.0 . . ?
C21 N4 Cu5 128.9(3) . . ?
N3 N4 Cu5 122.5(3) . . ?
C19 N3 N4 108.0 . . ?
C19 N3 Cu4 134.4(3) . . ?
N4 N3 Cu4 117.6(3) . . ?
N5 C24 C25 108.0 . . ?
N5 C24 C23 122.1(5) . . ?
C25 C24 C23 129.9(5) . . ?
C24 C25 C26 108.0 . . ?
C24 C25 C28 126.2(4) . . ?
C26 C25 C28 125.8(4) . . ?
N6 C26 C25 108.0 . . ?
N6 C26 C27 120.7(4) . . ?
C25 C26 C27 131.3(4) . . ?
C26 N6 N5 108.0 . . ?
C26 N6 Cu3 130.4(3) . . ?
N5 N6 Cu3 121.3(3) . . ?
C24 N5 N6 108.0 . . ?
C24 N5 Cu2 127.2(3) . . ?
N6 N5 Cu2 124.5(3) . . ?
C29 C28 C25 117.3(5) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C28 119.4(4) . . ?
C34 C29 C28 120.6(4) . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C35 118.7(4) . . ?
C32 C33 C35 121.0(4) . . ?
C33 C34 C29 120.0 . . ?
C33 C35 C38 121.0(5) . . ?
N7 C37 C38 108.0 . . ?
N7 C37 C36 123.7(4) . . ?
C38 C37 C36 128.3(4) . . ?
C39 C38 C37 108.0 . . ?
C39 C38 C35 129.1(4) . . ?
C37 C38 C35 122.9(4) . . ?
C38 C39 N8 108.0 . . ?
C38 C39 C40 131.5(4) . . ?
N8 C39 C40 120.5(4) . . ?
N7 N8 C39 108.0 . . ?
N7 N8 Cu6 116.7(3) . . ?
C39 N8 Cu6 133.9(3) . . ?
C37 N7 N8 108.0 . . ?
C37 N7 Cu5 132.3(3) . . ?
N8 N7 Cu5 118.4(3) . . ?
C43 C42 N9 108.0 . . ?
C43 C42 C41 131.2(4) . . ?
N9 C42 C41 120.8(4) . . ?
C44 C43 C42 108.0 . . ?
C44 C43 C46 124.5(5) . . ?
C42 C43 C46 127.5(5) . . ?
N10 C44 C43 108.0 . . ?
N10 C44 C45 122.2(4) . . ?
C43 C44 C45 129.8(4) . . ?
C44 N10 N9 108.0 . . ?
C44 N10 Cu1 130.8(3) . . ?
N9 N10 Cu1 120.9(3) . . ?
N10 N9 C42 108.0 . . ?
N10 N9 Cu3 117.2(3) . . ?
C42 N9 Cu3 134.6(3) . . ?
C47 C46 C43 118.3(8) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C46 121.5(4) . . ?
C52 C47 C46 118.0(4) . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 C53 118.2(5) . . ?
C50 C51 C53 121.8(5) . . ?
C51 C52 C47 120.0 . . ?
C51 C53 C56 114.6(8) . . ?
C56 C55 N11 108.0 . . ?
C56 C55 C54 131.9(4) . . ?
N11 C55 C54 120.1(4) . . ?
C55 C56 C57 108.0 . . ?
C55 C56 C53 127.9(5) . . ?
C57 C56 C53 124.1(5) . . ?
N12 C57 C56 108.0 . . ?
N12 C57 C58 122.6(5) . . ?
C56 C57 C58 129.4(5) . . ?
N11 N12 C57 108.0 . . ?
N11 N12 Cu4 116.8(7) . . ?
C57 N12 Cu4 135.1(7) . . ?
N12 N11 C55 108.0 . . ?
N12 N11 Cu6 124.6(6) . . ?
C55 N11 Cu6 127.4(6) . . ?
N10' Cu1' N1' 155.2(7) . . ?
N2' Cu2' N5' 175.5(6) . . ?
N2' Cu2' Cu3' 110.0(3) . . ?
N5' Cu2' Cu3' 69.7(4) . . ?
N9' Cu3' N6' 164.2(7) . . ?
N9' Cu3' Cu2' 134.6(6) . . ?
N6' Cu3' Cu2' 61.1(4) . . ?
N12' Cu4' N3' 173.2(10) . . ?
N12' Cu4' Cu5' 91.2(10) . 13_656 ?
N3' Cu4' Cu5' 95.6(3) . 13_656 ?
N7' Cu5' N4' 170.5(5) . . ?
N7' Cu5' Cu4' 96.7(4) . 13_656 ?
N4' Cu5' Cu4' 92.7(3) . 13_656 ?
N8' Cu6' N11' 160.6(10) . . ?
C6' S1' C3' 103.7(4) . . ?
C12' S2' C9' 100.7(10) . . ?
C15' S3' C20' 104.4(4) . . ?
C3' C2' N1' 108.0 . . ?
C3' C2' C1' 127.0(6) . . ?
N1' C2' C1' 125.0(6) . . ?
C4' C3' C2' 108.0 . . ?
C4' C3' S1' 126.1(6) . . ?
C2' C3' S1' 125.9(6) . . ?
C3' C4' N2' 108.0 . . ?
C3' C4' C5' 127.3(6) . . ?
N2' C4' C5' 124.7(6) . . ?
N1' N2' C4' 108.0 . . ?
N1' N2' Cu2' 124.1(5) . . ?
C4' N2' Cu2' 127.9(5) . . ?
N2' N1' C2' 108.0 . . ?
N2' N1' Cu1' 132.3(6) . . ?
C2' N1' Cu1' 119.4(6) . . ?
C7' C6' C11' 120.0 . . ?
C7' C6' S1' 120.8(6) . . ?
C11' C6' S1' 119.2(6) . . ?
C6' C7' C8' 120.0 . . ?
C7' C8' C9' 120.0 . . ?
C10' C9' C8' 120.0 . . ?
C10' C9' S2' 116.6(7) . . ?
C8' C9' S2' 123.4(7) . . ?
C11' C10' C9' 120.0 . . ?
C10' C11' C6' 120.0 . . ?
C13' C12' C17' 120.0 . . ?
C13' C12' S2' 132.9(9) . . ?
C17' C12' S2' 106.8(9) . . ?
C14' C13' C12' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' S3' 117.9(6) . . ?
C14' C15' S3' 122.1(6) . . ?
C15' C16' C17' 120.0 . . ?
C16' C17' C12' 120.0 . . ?
C20' C19' N3' 108.0 . . ?
C20' C19' C18' 127.4(6) . . ?
N3' C19' C18' 124.6(6) . . ?
C21' C20' C19' 108.0 . . ?
C21' C20' S3' 122.4(6) . . ?
C19' C20' S3' 129.6(6) . . ?
C20' C21' N4' 108.0 . . ?
C20' C21' C22' 128.0(6) . . ?
N4' C21' C22' 124.0(6) . . ?
N3' N4' C21' 108.0 . . ?
N3' N4' Cu5' 122.0(5) . . ?
C21' N4' Cu5' 130.0(5) . . ?
N4' N3' C19' 108.0 . . ?
N4' N3' Cu4' 115.8(5) . . ?
C19' N3' Cu4' 134.5(5) . . ?
N5' C24' C25' 108.0 . . ?
N5' C24' C23' 124.9(6) . . ?
C25' C24' C23' 127.1(6) . . ?
C26' C25' C24' 108.0 . . ?
C26' C25' C28' 126.2(5) . . ?
C24' C25' C28' 125.8(5) . . ?
C25' C26' N6' 108.0 . . ?
C25' C26' C27' 128.4(6) . . ?
N6' C26' C27' 123.6(6) . . ?
N5' N6' C26' 108.0 . . ?
N5' N6' Cu3' 110.6(6) . . ?
C26' N6' Cu3' 141.4(6) . . ?
C24' N5' N6' 108.0 . . ?
C24' N5' Cu2' 133.4(6) . . ?
N6' N5' Cu2' 118.6(6) . . ?
C29' C28' C25' 113.5(7) . . ?
C30' C29' C34' 120.0 . . ?
C30' C29' C28' 121.6(5) . . ?
C34' C29' C28' 118.4(5) . . ?
C29' C30' C31' 120.0 . . ?
C32' C31' C30' 120.0 . . ?
C31' C32' C33' 120.0 . . ?
C32' C33' C34' 120.0 . . ?
C32' C33' C35' 124.6(7) . . ?
C34' C33' C35' 114.8(7) . . ?
C33' C34' C29' 120.0 . . ?
C33' C35' C38' 127.6(9) . . ?
C38' C37' N7' 108.0 . . ?
C38' C37' C36' 127.9(5) . . ?
N7' C37' C36' 124.1(5) . . ?
C37' C38' C39' 108.0 . . ?
C37' C38' C35' 126.1(5) . . ?
C39' C38' C35' 125.9(5) . . ?
C38' C39' N8' 108.0 . . ?
C38' C39' C40' 128.6(6) . . ?
N8' C39' C40' 123.4(6) . . ?
C39' N8' N7' 108.0 . . ?
C39' N8' Cu6' 126.8(5) . . ?
N7' N8' Cu6' 121.5(6) . . ?
C37' N7' N8' 108.0 . . ?
C37' N7' Cu5' 127.5(5) . . ?
N8' N7' Cu5' 117.8(5) . . ?
C43' C42' N9' 108.0 . . ?
C43' C42' C41' 128.1(6) . . ?
N9' C42' C41' 123.9(6) . . ?
C42' C43' C44' 108.0 . . ?
C42' C43' C46' 126.6(6) . . ?
C44' C43' C46' 125.4(6) . . ?
N10' C44' C43' 108.0 . . ?
N10' C44' C45' 124.4(6) . . ?
C43' C44' C45' 127.6(6) . . ?
C44' N10' N9' 108.0 . . ?
C44' N10' Cu1' 131.3(8) . . ?
N9' N10' Cu1' 120.4(8) . . ?
N10' N9' C42' 108.0 . . ?
N10' N9' Cu3' 119.0(8) . . ?
C42' N9' Cu3' 132.3(8) . . ?
C47' C46' C43' 109.8(15) . . ?
C48' C47' C52' 120.0 . . ?
C48' C47' C46' 119.9(6) . . ?
C52' C47' C46' 118.6(6) . . ?
C47' C48' C49' 120.0 . . ?
C50' C49' C48' 120.0 . . ?
C51' C50' C49' 120.0 . . ?
C50' C51' C52' 120.0 . . ?
C50' C51' C53' 121.2(9) . . ?
C52' C51' C53' 118.1(9) . . ?
C51' C52' C47' 120.0 . . ?
C51' C53' C56' 115.8(19) . . ?
C56' C55' N11' 108.0 . . ?
C56' C55' C54' 127.8(6) . . ?
N11' C55' C54' 124.2(6) . . ?
C57' C56' C55' 108.0 . . ?
C57' C56' C53' 125.5(6) . . ?
C55' C56' C53' 126.5(6) . . ?
C56' C57' N12' 108.0 . . ?
C56' C57' C58' 127.3(6) . . ?
N12' C57' C58' 124.7(6) . . ?
C57' N12' N11' 108.0 . . ?
C57' N12' Cu4' 123.9(13) . . ?
N11' N12' Cu4' 127.1(15) . . ?
C55' N11' N12' 108.0 . . ?
C55' N11' Cu6' 136.5(10) . . ?
N12' N11' Cu6' 113.9(10) . . ?
N17 Cu7 N13 178.9(2) 3_656 . ?
N15 Cu8 N14 175.7(2) . . ?
N16 Cu9 N18 178.36(19) . 3_656 ?
C61 S4 C64 102.3(2) . . ?
C67 S5 C67 108.5(3) . 3_656 ?
C60 N13 N14 108.6(4) . . ?
C60 N13 Cu7 132.1(4) . . ?
N14 N13 Cu7 119.1(3) . . ?
C62 N14 N13 108.5(4) . . ?
C62 N14 Cu8 132.3(4) . . ?
N13 N14 Cu8 118.7(3) . . ?
C71 N15 N16 108.4(4) . . ?
C71 N15 Cu8 131.8(3) . . ?
N16 N15 Cu8 119.7(3) . . ?
C73 N16 N15 107.1(4) . . ?
C73 N16 Cu9 133.3(3) . . ?
N15 N16 Cu9 119.4(3) . . ?
C84 N17 N18 108.5(4) . . ?
C84 N17 Cu7 131.8(4) . 3_656 ?
N18 N17 Cu7 119.7(3) . 3_656 ?
C86 N18 N17 107.6(4) . . ?
C86 N18 Cu9 133.0(4) . 3_656 ?
N17 N18 Cu9 119.4(3) . 3_656 ?
N13 C60 C61 107.9(5) . . ?
N13 C60 C59 122.6(5) . . ?
C61 C60 C59 129.5(5) . . ?
C60 C61 C62 106.8(4) . . ?
C60 C61 S4 125.8(5) . . ?
C62 C61 S4 127.5(4) . . ?
N14 C62 C61 108.2(5) . . ?
N14 C62 C63 121.4(6) . . ?
C61 C62 C63 130.3(6) . . ?
C65 C64 C69 118.2(5) . . ?
C65 C64 S4 123.7(4) . . ?
C69 C64 S4 118.1(4) . . ?
C66 C65 C64 121.4(5) . . ?
C65 C66 C67 119.5(5) . . ?
C68 C67 C66 118.5(5) . . ?
C68 C67 S5 116.0(4) . . ?
C66 C67 S5 125.0(4) . . ?
C67 C68 C69 121.7(5) . . ?
C68 C69 C64 120.4(5) . . ?
N15 C71 C72 109.6(4) . . ?
N15 C71 C70 121.7(5) . . ?
C72 C71 C70 128.7(5) . . ?
C71 C72 C73 104.5(5) . . ?
C71 C72 C75 125.9(5) . . ?
C73 C72 C75 129.6(5) . . ?
N16 C73 C72 110.4(4) . . ?
N16 C73 C74 119.9(5) . . ?
C72 C73 C74 129.7(5) . . ?
C72 C75 C76 113.8(4) . . ?
C81 C76 C77 117.9(6) . . ?
C81 C76 C75 119.6(5) . . ?
C77 C76 C75 122.5(5) . . ?
C78 C77 C76 121.0(5) . . ?
C77 C78 C79 120.8(6) . . ?
C78 C79 C80 119.4(6) . . ?
C81 C80 C79 119.1(5) . . ?
C81 C80 C82 119.9(6) . . ?
C79 C80 C82 121.0(6) . . ?
C80 C81 C76 121.8(5) . . ?
C85 C82 C80 114.3(5) . . ?
N17 C84 C85 109.7(5) . . ?
N17 C84 C83 120.5(5) . . ?
C85 C84 C83 129.8(5) . . ?
C84 C85 C86 104.4(5) . . ?
C84 C85 C82 126.4(6) . . ?
C86 C85 C82 129.2(5) . . ?
N18 C86 C85 109.8(5) . . ?
N18 C86 C87 119.6(5) . . ?
C85 C86 C87 130.5(5) . . ?
C88 O1 C91 108.6(10) . . ?
O1 C88 C89 100.1(19) . . ?
C88 C89 C90 102.4(9) . . ?
C91 C90 C89 102.7(9) . . ?
O1 C91 C90 91(2) . . ?

_refine_diff_density_max         1.402
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1920793'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;

# SQUEEZE RESULTS (Version =  60119)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
11 0.500 0.083 0.250 161 29 ' '
12 0.500 0.417 0.250 160 29 ' '
13 0.000 0.583 0.250 161 29 ' '
14 0.000 0.917 0.250 160 29 ' '
15 1.000 0.250 0.250 149 29 ' '
16 0.500 0.750 0.250 149 29 ' '
67 1.000 0.083 0.750 161 29 ' '
68 0.000 0.417 0.750 160 29 ' '
69 0.500 0.583 0.750 161 29 ' '
70 0.500 0.917 0.750 160 29 ' '
71 0.500 0.250 0.750 149 29 ' '
72 0.000 0.750 0.750 149 29 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
One THF molecule is assumed to reside in each 160 A³ cavity.  The electron 
densities are not SQUEEZEd.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Cu6 (C18 H20 N4)2  (C22 H20 N4 S3), 0.167(C4 H8 O)'
_chemical_formula_sum            'C58.667 H61.333 Cu6 N12 O0.167 S3'
_chemical_formula_weight         1414.61

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'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

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

_cell_length_a                   33.7716(2)
_cell_length_b                   71.5841(3)
_cell_length_c                   44.3018(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     107100.0(9)
_cell_formula_units_Z            72
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    89528
_cell_measurement_theta_min      2.4650
_cell_measurement_theta_max      69.6500

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             51888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.709
_shelx_estimated_absorpt_T_min   0.524
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            449074
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_k_max       86
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         69.884
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             49811
_reflns_number_gt                29816
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         49811
_refine_ls_number_parameters     2496
_refine_ls_number_restraints     1132
_refine_ls_R_factor_all          0.2064
_refine_ls_R_factor_gt           0.1500
_refine_ls_wR_factor_ref         0.4645
_refine_ls_wR_factor_gt          0.4155
_refine_ls_goodness_of_fit_ref   3.001
_refine_ls_restrained_S_all      3.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.10243(11) 0.49801(5) 0.38030(8) 0.0727(7) Uani 0.5 1 d . U P A 1
Cu2 Cu 0.1420(3) 0.52105(13) 0.33031(19) 0.0788(14) Uani 0.5 1 d . U P A 1
Cu3 Cu 0.0755(5) 0.5429(4) 0.3703(7) 0.065(2) Uani 0.5 1 d . U P A 1
Cu4 Cu 0.19296(11) 0.55520(5) 0.51484(7) 0.0686(7) Uani 0.5 1 d . U P A 1
Cu5 Cu 0.25009(12) 0.57106(5) 0.46183(8) 0.0655(6) Uani 0.5 1 d . U P A 1
Cu6 Cu 0.1576(4) 0.5805(2) 0.4638(4) 0.0565(15) Uani 0.5 1 d . U P A 1
S1 S 0.21676(16) 0.44924(7) 0.32931(13) 0.0785(11) Uani 0.5 1 d . U P A 1
S2 S 0.3636(2) 0.45557(18) 0.4175(3) 0.0559(14) Uani 0.5 1 d . U P A 1
S3 S 0.33603(19) 0.51378(9) 0.52541(13) 0.0889(13) Uani 0.5 1 d . U P A 1
C1 C 0.1497(4) 0.45499(19) 0.3823(3) 0.083(4) Uiso 0.5 1 d D . P A 1
H1A H 0.1290 0.4594 0.3960 0.125 Uiso 0.5 1 calc R U P A 1
H1B H 0.1401 0.4439 0.3715 0.125 Uiso 0.5 1 calc R U P A 1
H1C H 0.1735 0.4518 0.3938 0.125 Uiso 0.5 1 calc R U P A 1
C2 C 0.1594(3) 0.47006(13) 0.3599(2) 0.078(4) Uiso 0.5 1 d DG . P A 1
C3 C 0.1864(2) 0.46909(12) 0.3375(2) 0.062(3) Uiso 0.5 1 d DG . P A 1
C4 C 0.1860(3) 0.48555(14) 0.32258(19) 0.077(4) Uiso 0.5 1 d DG . P A 1
N2 N 0.1589(3) 0.49669(12) 0.3358(2) 0.072(3) Uiso 0.5 1 d DG . P A 1
N1 N 0.1425(3) 0.48712(14) 0.3589(2) 0.053(2) Uiso 0.5 1 d DG . P A 1
C5 C 0.2113(4) 0.4908(2) 0.2959(3) 0.093(5) Uiso 0.5 1 d D . P A 1
H5A H 0.2285 0.4803 0.2906 0.140 Uiso 0.5 1 calc R U P A 1
H5B H 0.1942 0.4938 0.2787 0.140 Uiso 0.5 1 calc R U P A 1
H5C H 0.2275 0.5017 0.3010 0.140 Uiso 0.5 1 calc R U P A 1
C6 C 0.2576(2) 0.45215(15) 0.35436(13) 0.058(3) Uiso 0.5 1 d G . P A 1
C7 C 0.2663(3) 0.46930(12) 0.3675(2) 0.061(3) Uiso 0.5 1 d G . P A 1
H7 H 0.2505 0.4799 0.3630 0.074 Uiso 0.5 1 calc R U P A 1
C8 C 0.2982(3) 0.47092(12) 0.3872(2) 0.056(3) Uiso 0.5 1 d G . P A 1
H8 H 0.3041 0.4826 0.3962 0.068 Uiso 0.5 1 calc R U P A 1
C9 C 0.3213(2) 0.45538(15) 0.39377(18) 0.054(3) Uiso 0.5 1 d G . P A 1
C10 C 0.3126(3) 0.43823(13) 0.3806(2) 0.051(2) Uiso 0.5 1 d G . P A 1
H10 H 0.3284 0.4276 0.3851 0.061 Uiso 0.5 1 calc R U P A 1
C11 C 0.2807(3) 0.43661(12) 0.3609(2) 0.055(3) Uiso 0.5 1 d G . P A 1
H11 H 0.2747 0.4249 0.3520 0.066 Uiso 0.5 1 calc R U P A 1
C12 C 0.3493(3) 0.47205(10) 0.44833(17) 0.049(2) Uiso 0.5 1 d G . P A 1
C13 C 0.3116(3) 0.47668(15) 0.4584(2) 0.059(3) Uiso 0.5 1 d G . P A 1
H13 H 0.2890 0.4712 0.4492 0.071 Uiso 0.5 1 calc R U P A 1
C14 C 0.3068(3) 0.48939(15) 0.4818(2) 0.067(3) Uiso 0.5 1 d G . P A 1
H14 H 0.2810 0.4926 0.4887 0.080 Uiso 0.5 1 calc R U P A 1
C15 C 0.3399(4) 0.49746(10) 0.49524(16) 0.064(3) Uiso 0.5 1 d G . P A 1
C16 C 0.3776(3) 0.49283(15) 0.4852(2) 0.068(3) Uiso 0.5 1 d G . P A 1
H16 H 0.4002 0.4984 0.4944 0.081 Uiso 0.5 1 calc R U P A 1
C17 C 0.3823(3) 0.48013(15) 0.4618(3) 0.063(3) Uiso 0.5 1 d G . P A 1
H17 H 0.4081 0.4770 0.4549 0.076 Uiso 0.5 1 calc R U P A 1
C18 C 0.2460(5) 0.5222(2) 0.5514(3) 0.085(4) Uiso 0.5 1 d D . P A 1
H18A H 0.2657 0.5131 0.5585 0.127 Uiso 0.5 1 calc R U P A 1
H18B H 0.2396 0.5309 0.5677 0.127 Uiso 0.5 1 calc R U P A 1
H18C H 0.2220 0.5156 0.5451 0.127 Uiso 0.5 1 calc R U P A 1
C19 C 0.2625(3) 0.53279(13) 0.5252(2) 0.072(4) Uiso 0.5 1 d DG . P A 1
C20 C 0.2986(3) 0.53065(11) 0.5126(2) 0.079(4) Uiso 0.5 1 d DG . P A 1
C21 C 0.3017(3) 0.54290(14) 0.4896(2) 0.075(4) Uiso 0.5 1 d DG . P A 1
N4 N 0.2675(3) 0.55262(14) 0.4879(2) 0.073(3) Uiso 0.5 1 d DG . P A 1
N3 N 0.2433(3) 0.54636(15) 0.5099(2) 0.076(3) Uiso 0.5 1 d DG . P A 1
C22 C 0.3370(4) 0.5453(2) 0.4693(3) 0.106(6) Uiso 0.5 1 d D . P A 1
H22A H 0.3315 0.5551 0.4545 0.158 Uiso 0.5 1 calc R U P A 1
H22B H 0.3601 0.5489 0.4815 0.158 Uiso 0.5 1 calc R U P A 1
H22C H 0.3424 0.5335 0.4588 0.158 Uiso 0.5 1 calc R U P A 1
C23 C 0.1941(4) 0.5516(2) 0.2889(3) 0.089(5) Uiso 0.5 1 d D . P A 1
H23A H 0.2005 0.5384 0.2916 0.133 Uiso 0.5 1 calc R U P A 1
H23B H 0.1889 0.5541 0.2675 0.133 Uiso 0.5 1 calc R U P A 1
H23C H 0.2166 0.5592 0.2957 0.133 Uiso 0.5 1 calc R U P A 1
C24 C 0.1582(2) 0.55640(12) 0.3072(2) 0.058(3) Uiso 0.5 1 d DG . P A 1
C25 C 0.1405(2) 0.57327(11) 0.30930(17) 0.052(3) Uiso 0.5 1 d DG . P A 1
C26 C 0.1091(2) 0.57159(12) 0.3280(2) 0.053(3) Uiso 0.5 1 d DG . P A 1
N6 N 0.1074(3) 0.55368(13) 0.3375(2) 0.057(2) Uiso 0.5 1 d DG . P A 1
N5 N 0.1377(3) 0.54430(11) 0.3246(2) 0.058(2) Uiso 0.5 1 d DG . P A 1
C27 C 0.0804(4) 0.58658(19) 0.3373(4) 0.078(4) Uiso 0.5 1 d D . P A 1
H27A H 0.0607 0.5813 0.3510 0.116 Uiso 0.5 1 calc R U P A 1
H27B H 0.0948 0.5967 0.3475 0.116 Uiso 0.5 1 calc R U P A 1
H27C H 0.0671 0.5915 0.3193 0.116 Uiso 0.5 1 calc R U P A 1
C28 C 0.1535(3) 0.59084(14) 0.2935(3) 0.082(4) Uiso 0.5 1 d D . P A 1
H28A H 0.1575 0.5880 0.2719 0.099 Uiso 0.5 1 calc R U P A 1
H28B H 0.1318 0.6001 0.2948 0.099 Uiso 0.5 1 calc R U P A 1
C29 C 0.1906(2) 0.59956(10) 0.30562(18) 0.057(3) Uiso 0.5 1 d DG . P A 1
C30 C 0.2253(3) 0.59932(16) 0.2888(2) 0.064(3) Uiso 0.5 1 d DG . P A 1
H30 H 0.2256 0.5936 0.2694 0.077 Uiso 0.5 1 calc R U P A 1
C31 C 0.2595(3) 0.6075(2) 0.3002(3) 0.071(4) Uiso 0.5 1 d G . P A 1
H31 H 0.2832 0.6073 0.2887 0.086 Uiso 0.5 1 calc R U P A 1
C32 C 0.2591(2) 0.61582(17) 0.3285(2) 0.070(3) Uiso 0.5 1 d DG . P A 1
H32 H 0.2825 0.6214 0.3363 0.084 Uiso 0.5 1 calc R U P A 1
C33 C 0.2244(3) 0.61606(11) 0.34537(17) 0.055(3) Uiso 0.5 1 d DG . P A 1
C34 C 0.1901(2) 0.60793(11) 0.33394(18) 0.051(3) Uiso 0.5 1 d DG . P A 1
H34 H 0.1664 0.6081 0.3455 0.061 Uiso 0.5 1 calc R U P A 1
C35 C 0.2227(4) 0.62485(15) 0.37603(19) 0.064(3) Uiso 0.5 1 d D . P A 1
H35A H 0.1997 0.6334 0.3770 0.076 Uiso 0.5 1 calc R U P A 1
H35B H 0.2469 0.6324 0.3792 0.076 Uiso 0.5 1 calc R U P A 1
C36 C 0.2910(3) 0.5992(3) 0.3998(4) 0.099(5) Uiso 0.5 1 d D . P A 1
H36A H 0.3061 0.5899 0.4112 0.148 Uiso 0.5 1 calc R U P A 1
H36B H 0.2913 0.5959 0.3783 0.148 Uiso 0.5 1 calc R U P A 1
H36C H 0.3031 0.6116 0.4025 0.148 Uiso 0.5 1 calc R U P A 1
C37 C 0.2492(2) 0.59967(16) 0.4109(2) 0.062(3) Uiso 0.5 1 d DG . P A 1
C38 C 0.2193(3) 0.61059(11) 0.40099(16) 0.055(3) Uiso 0.5 1 d DG . P A 1
C39 C 0.1867(2) 0.60643(14) 0.4173(2) 0.050(2) Uiso 0.5 1 d DG . P A 1
N8 N 0.1964(3) 0.59294(15) 0.4372(2) 0.052(2) Uiso 0.5 1 d DG . P A 1
N7 N 0.2351(3) 0.58876(16) 0.4333(3) 0.062(2) Uiso 0.5 1 d DG . P A 1
C40 C 0.1462(3) 0.6148(2) 0.4147(4) 0.064(3) Uiso 0.5 1 d D . P A 1
H40A H 0.1462 0.6243 0.3987 0.096 Uiso 0.5 1 calc R U P A 1
H40B H 0.1271 0.6050 0.4097 0.096 Uiso 0.5 1 calc R U P A 1
H40C H 0.1389 0.6206 0.4339 0.096 Uiso 0.5 1 calc R U P A 1
C41 C -0.0057(5) 0.54913(17) 0.4144(4) 0.102(6) Uiso 0.5 1 d D . P A 1
H41A H -0.0264 0.5485 0.4299 0.153 Uiso 0.5 1 calc R U P A 1
H41B H 0.0119 0.5597 0.4187 0.153 Uiso 0.5 1 calc R U P A 1
H41C H -0.0180 0.5509 0.3946 0.153 Uiso 0.5 1 calc R U P A 1
C42 C 0.0178(3) 0.53137(12) 0.4145(2) 0.066(4) Uiso 0.5 1 d DG . P A 1
C43 C 0.0123(2) 0.51643(12) 0.43265(17) 0.072(4) Uiso 0.5 1 d DG . P A 1
C44 C 0.0397(3) 0.50345(12) 0.4254(2) 0.077(4) Uiso 0.5 1 d DG . P A 1
N10 N 0.0621(3) 0.51038(15) 0.4027(2) 0.084(4) Uiso 0.5 1 d DG . P A 1
N9 N 0.0485(3) 0.52763(15) 0.3960(2) 0.062(3) Uiso 0.5 1 d DG . P A 1
C45 C 0.0450(5) 0.48452(16) 0.4395(4) 0.103(6) Uiso 0.5 1 d D . P A 1
H45A H 0.0672 0.4781 0.4297 0.155 Uiso 0.5 1 calc R U P A 1
H45B H 0.0506 0.4860 0.4610 0.155 Uiso 0.5 1 calc R U P A 1
H45C H 0.0208 0.4772 0.4368 0.155 Uiso 0.5 1 calc R U P A 1
C46 C -0.0189(3) 0.51455(16) 0.4567(2) 0.082(4) Uiso 0.5 1 d D . P A 1
H46A H -0.0446 0.5129 0.4462 0.098 Uiso 0.5 1 calc R U P A 1
H46B H -0.0136 0.5027 0.4675 0.098 Uiso 0.5 1 calc R U P A 1
C47 C -0.0249(3) 0.52930(12) 0.48010(17) 0.067(4) Uiso 0.5 1 d DG . P A 1
C48 C -0.0624(3) 0.53652(18) 0.4856(3) 0.092(5) Uiso 0.5 1 d DG . P A 1
H48 H -0.0845 0.5321 0.4745 0.110 Uiso 0.5 1 calc R U P A 1
C49 C -0.0675(3) 0.5502(2) 0.5075(3) 0.115(7) Uiso 0.5 1 d G . P A 1
H49 H -0.0932 0.5552 0.5113 0.138 Uiso 0.5 1 calc R U P A 1
C50 C -0.0352(3) 0.55673(16) 0.5238(3) 0.106(6) Uiso 0.5 1 d DG . P A 1
H50 H -0.0387 0.5661 0.5387 0.128 Uiso 0.5 1 calc R U P A 1
C51 C 0.0023(3) 0.54951(13) 0.5183(2) 0.076(4) Uiso 0.5 1 d DG . P A 1
C52 C 0.0075(2) 0.53579(12) 0.49642(19) 0.063(3) Uiso 0.5 1 d DG . P A 1
H52 H 0.0331 0.5309 0.4926 0.076 Uiso 0.5 1 calc R U P A 1
C53 C 0.0374(3) 0.55639(18) 0.5356(2) 0.090(5) Uiso 0.5 1 d D . P A 1
H53A H 0.0417 0.5472 0.5520 0.108 Uiso 0.5 1 calc R U P A 1
H53B H 0.0288 0.5681 0.5456 0.108 Uiso 0.5 1 calc R U P A 1
C54 C 0.0561(4) 0.5768(2) 0.4743(3) 0.082(4) Uiso 0.5 1 d D . P A 1
H54A H 0.0702 0.5824 0.4572 0.123 Uiso 0.5 1 calc R U P A 1
H54B H 0.0392 0.5666 0.4670 0.123 Uiso 0.5 1 calc R U P A 1
H54C H 0.0397 0.5863 0.4841 0.123 Uiso 0.5 1 calc R U P A 1
C55 C 0.0855(2) 0.56919(11) 0.49651(17) 0.057(3) Uiso 0.5 1 d DG . P A 1
C56 C 0.0777(2) 0.56043(10) 0.52283(17) 0.063(3) Uiso 0.5 1 d DG . P A 1
C57 C 0.1125(2) 0.55588(11) 0.53581(17) 0.062(3) Uiso 0.5 1 d DG . P A 1
N12 N 0.1419(2) 0.56183(14) 0.5175(2) 0.059(3) Uiso 0.5 1 d DG . P A 1
N11 N 0.1252(3) 0.57005(13) 0.49323(19) 0.060(3) Uiso 0.5 1 d DG . P A 1
C58 C 0.1180(5) 0.54596(18) 0.5654(2) 0.083(4) Uiso 0.5 1 d D . P A 1
H58A H 0.0920 0.5432 0.5741 0.125 Uiso 0.5 1 calc R U P A 1
H58B H 0.1325 0.5343 0.5620 0.125 Uiso 0.5 1 calc R U P A 1
H58C H 0.1330 0.5539 0.5792 0.125 Uiso 0.5 1 calc R U P A 1
Cu7 Cu 0.07924(11) 0.50150(5) 0.39125(8) 0.0727(7) Uani 0.5 1 d . . P B 2
Cu8 Cu 0.1340(3) 0.51799(13) 0.33927(19) 0.0788(14) Uani 0.5 1 d . . P B 2
Cu9 Cu 0.0660(5) 0.5424(4) 0.3698(7) 0.065(2) Uani 0.5 1 d . . P B 2
Cu10 Cu 0.21683(11) 0.55833(5) 0.51204(7) 0.0686(7) Uani 0.5 1 d . . P B 2
Cu11 Cu 0.26288(12) 0.57834(5) 0.45829(8) 0.0655(6) Uani 0.5 1 d . . P B 2
Cu12 Cu 0.1669(4) 0.5824(2) 0.4672(4) 0.0565(15) Uani 0.5 1 d . . P B 2
S4 S 0.18398(17) 0.44235(7) 0.36148(12) 0.0785(11) Uani 0.5 1 d . . P B 2
S5 S 0.3523(2) 0.45552(18) 0.4197(3) 0.0559(14) Uani 0.5 1 d . . P B 2
S6 S 0.36791(18) 0.52364(9) 0.50716(13) 0.0889(13) Uani 0.5 1 d . . P B 2
C59 C 0.1073(4) 0.4576(2) 0.4024(3) 0.083(4) Uiso 0.5 1 d D . P B 2
H59A H 0.0856 0.4644 0.4122 0.125 Uiso 0.5 1 calc R U P B 2
H59B H 0.0966 0.4466 0.3920 0.125 Uiso 0.5 1 calc R U P B 2
H59C H 0.1265 0.4536 0.4177 0.125 Uiso 0.5 1 calc R U P B 2
C60 C 0.1274(3) 0.47009(13) 0.37998(18) 0.078(4) Uiso 0.5 1 d DG . P B 2
C61 C 0.1585(2) 0.46536(12) 0.36238(19) 0.062(3) Uiso 0.5 1 d DG . P B 2
C62 C 0.1680(3) 0.48032(15) 0.3453(2) 0.077(4) Uiso 0.5 1 d DG . P B 2
N14 N 0.1428(3) 0.49430(12) 0.3524(2) 0.072(3) Uiso 0.5 1 d DG . P B 2
N13 N 0.1177(3) 0.48798(14) 0.3738(2) 0.053(2) Uiso 0.5 1 d DG . P B 2
C63 C 0.2006(4) 0.4815(2) 0.3224(3) 0.093(5) Uiso 0.5 1 d D . P B 2
H63A H 0.2146 0.4696 0.3215 0.140 Uiso 0.5 1 calc R U P B 2
H63B H 0.1893 0.4844 0.3026 0.140 Uiso 0.5 1 calc R U P B 2
H63C H 0.2192 0.4914 0.3283 0.140 Uiso 0.5 1 calc R U P B 2
C64 C 0.2310(2) 0.44638(10) 0.37843(16) 0.058(3) Uiso 0.5 1 d G . P B 2
C65 C 0.2346(3) 0.45852(12) 0.4028(2) 0.061(3) Uiso 0.5 1 d G . P B 2
H65 H 0.2118 0.4645 0.4108 0.074 Uiso 0.5 1 calc R U P B 2
C66 C 0.2716(3) 0.46191(13) 0.4154(2) 0.056(3) Uiso 0.5 1 d G . P B 2
H66 H 0.2740 0.4702 0.4320 0.068 Uiso 0.5 1 calc R U P B 2
C67 C 0.3049(2) 0.45317(15) 0.4037(2) 0.054(3) Uiso 0.5 1 d G . P B 2
C68 C 0.3013(2) 0.44102(15) 0.3793(2) 0.051(2) Uiso 0.5 1 d G . P B 2
H68 H 0.3241 0.4350 0.3713 0.061 Uiso 0.5 1 calc R U P B 2
C69 C 0.2643(3) 0.43763(11) 0.36671(18) 0.055(3) Uiso 0.5 1 d G . P B 2
H69 H 0.2619 0.4293 0.3501 0.066 Uiso 0.5 1 calc R U P B 2
C70 C 0.3543(2) 0.47477(12) 0.4416(2) 0.049(2) Uiso 0.5 1 d G . P B 2
C71 C 0.3347(3) 0.49141(15) 0.4354(2) 0.059(3) Uiso 0.5 1 d G . P B 2
H71 H 0.3189 0.4925 0.4177 0.071 Uiso 0.5 1 calc R U P B 2
C72 C 0.3381(3) 0.50644(12) 0.4551(3) 0.067(3) Uiso 0.5 1 d G . P B 2
H72 H 0.3247 0.5178 0.4509 0.080 Uiso 0.5 1 calc R U P B 2
C73 C 0.3610(3) 0.50482(13) 0.4810(2) 0.064(3) Uiso 0.5 1 d G . P B 2
C74 C 0.3807(3) 0.48819(17) 0.4872(2) 0.068(3) Uiso 0.5 1 d G . P B 2
H74 H 0.3964 0.4871 0.5049 0.081 Uiso 0.5 1 calc R U P B 2
C75 C 0.3773(3) 0.47316(13) 0.4675(3) 0.063(3) Uiso 0.5 1 d G . P B 2
H75 H 0.3907 0.4618 0.4717 0.076 Uiso 0.5 1 calc R U P B 2
C76 C 0.2799(5) 0.52415(19) 0.5360(3) 0.085(4) Uiso 0.5 1 d D . P B 2
H76A H 0.3020 0.5156 0.5402 0.127 Uiso 0.5 1 calc R U P B 2
H76B H 0.2724 0.5307 0.5545 0.127 Uiso 0.5 1 calc R U P B 2
H76C H 0.2573 0.5170 0.5284 0.127 Uiso 0.5 1 calc R U P B 2
C77 C 0.2924(3) 0.53809(13) 0.5126(2) 0.072(4) Uiso 0.5 1 d DG . P B 2
C78 C 0.3280(3) 0.53936(12) 0.49888(19) 0.079(4) Uiso 0.5 1 d DG . P B 2
C79 C 0.3266(3) 0.55385(14) 0.4794(2) 0.075(4) Uiso 0.5 1 d DG . P B 2
N16 N 0.2902(3) 0.56154(13) 0.4811(2) 0.073(3) Uiso 0.5 1 d DG . P B 2
N15 N 0.2690(3) 0.55180(15) 0.5016(2) 0.076(3) Uiso 0.5 1 d DG . P B 2
C80 C 0.3594(4) 0.5605(2) 0.4592(3) 0.106(6) Uiso 0.5 1 d D . P B 2
H80A H 0.3502 0.5713 0.4475 0.158 Uiso 0.5 1 calc R U P B 2
H80B H 0.3822 0.5642 0.4716 0.158 Uiso 0.5 1 calc R U P B 2
H80C H 0.3672 0.5505 0.4455 0.158 Uiso 0.5 1 calc R U P B 2
C81 C 0.1761(4) 0.5511(2) 0.2872(3) 0.089(5) Uiso 0.5 1 d D . P B 2
H81A H 0.1828 0.5378 0.2897 0.133 Uiso 0.5 1 calc R U P B 2
H81B H 0.1682 0.5534 0.2662 0.133 Uiso 0.5 1 calc R U P B 2
H81C H 0.1993 0.5587 0.2920 0.133 Uiso 0.5 1 calc R U P B 2
C82 C 0.1427(2) 0.55605(12) 0.3080(2) 0.058(3) Uiso 0.5 1 d DG . P B 2
C83 C 0.1257(2) 0.57304(11) 0.31064(17) 0.052(3) Uiso 0.5 1 d DG . P B 2
C84 C 0.0968(3) 0.57180(12) 0.3316(2) 0.053(3) Uiso 0.5 1 d DG . P B 2
N18 N 0.0959(3) 0.55405(13) 0.3419(2) 0.057(2) Uiso 0.5 1 d DG . P B 2
N17 N 0.1243(3) 0.54431(11) 0.3272(2) 0.058(2) Uiso 0.5 1 d DG . P B 2
C85 C 0.0696(4) 0.58698(19) 0.3424(4) 0.078(4) Uiso 0.5 1 d D . P B 2
H85A H 0.0758 0.5986 0.3318 0.116 Uiso 0.5 1 calc R U P B 2
H85B H 0.0421 0.5834 0.3384 0.116 Uiso 0.5 1 calc R U P B 2
H85C H 0.0733 0.5888 0.3642 0.116 Uiso 0.5 1 calc R U P B 2
C86 C 0.1378(3) 0.59003(14) 0.2929(3) 0.082(4) Uiso 0.5 1 d D . P B 2
H86A H 0.1406 0.5865 0.2714 0.099 Uiso 0.5 1 calc R U P B 2
H86B H 0.1165 0.5995 0.2942 0.099 Uiso 0.5 1 calc R U P B 2
C87 C 0.1758(2) 0.59866(10) 0.30336(18) 0.057(3) Uiso 0.5 1 d DG . P B 2
C88 C 0.2100(3) 0.59785(16) 0.2859(2) 0.064(3) Uiso 0.5 1 d DG . P B 2
H88 H 0.2095 0.5917 0.2669 0.077 Uiso 0.5 1 calc R U P B 2
C89 C 0.2447(3) 0.6060(2) 0.2963(2) 0.071(4) Uiso 0.5 1 d G . P B 2
H89 H 0.2681 0.6055 0.2843 0.086 Uiso 0.5 1 calc R U P B 2
C90 C 0.2454(2) 0.61498(17) 0.3241(2) 0.070(3) Uiso 0.5 1 d DG . P B 2
H90 H 0.2691 0.6206 0.3312 0.084 Uiso 0.5 1 calc R U P B 2
C91 C 0.2112(3) 0.61579(11) 0.34155(17) 0.055(3) Uiso 0.5 1 d DG . P B 2
C92 C 0.1764(2) 0.60763(10) 0.33118(17) 0.051(3) Uiso 0.5 1 d DG . P B 2
H92 H 0.1531 0.6082 0.3431 0.061 Uiso 0.5 1 calc R U P B 2
C93 C 0.2106(4) 0.62531(15) 0.37176(19) 0.064(3) Uiso 0.5 1 d D . P B 2
H93A H 0.1875 0.6338 0.3726 0.076 Uiso 0.5 1 calc R U P B 2
H93B H 0.2347 0.6331 0.3737 0.076 Uiso 0.5 1 calc R U P B 2
C94 C 0.2809(3) 0.6013(3) 0.3970(4) 0.099(5) Uiso 0.5 1 d D . P B 2
H94A H 0.2966 0.5926 0.4091 0.148 Uiso 0.5 1 calc R U P B 2
H94B H 0.2807 0.5971 0.3759 0.148 Uiso 0.5 1 calc R U P B 2
H94C H 0.2926 0.6138 0.3982 0.148 Uiso 0.5 1 calc R U P B 2
C95 C 0.2393(2) 0.60184(16) 0.4088(2) 0.062(3) Uiso 0.5 1 d DG . P B 2
C96 C 0.2086(3) 0.61204(11) 0.39837(17) 0.055(3) Uiso 0.5 1 d DG . P B 2
C97 C 0.1767(2) 0.60825(14) 0.4157(2) 0.050(2) Uiso 0.5 1 d DG . P B 2
N20 N 0.1877(3) 0.59571(16) 0.4369(2) 0.052(2) Uiso 0.5 1 d DG . P B 2
N19 N 0.2264(3) 0.59175(16) 0.4326(3) 0.062(2) Uiso 0.5 1 d DG . P B 2
C98 C 0.1357(3) 0.6161(2) 0.4131(4) 0.064(3) Uiso 0.5 1 d D . P B 2
H98A H 0.1189 0.6107 0.4289 0.096 Uiso 0.5 1 calc R U P B 2
H98B H 0.1367 0.6297 0.4155 0.096 Uiso 0.5 1 calc R U P B 2
H98C H 0.1248 0.6130 0.3933 0.096 Uiso 0.5 1 calc R U P B 2
C99 C -0.0099(5) 0.56030(15) 0.4172(4) 0.102(6) Uiso 0.5 1 d D . P B 2
H99A H -0.0306 0.5621 0.4324 0.153 Uiso 0.5 1 calc R U P B 2
H99B H 0.0115 0.5693 0.4207 0.153 Uiso 0.5 1 calc R U P B 2
H99C H -0.0211 0.5623 0.3970 0.153 Uiso 0.5 1 calc R U P B 2
C100 C 0.0063(3) 0.54078(12) 0.4195(2) 0.066(4) Uiso 0.5 1 d DG . P B 2
C101 C -0.0051(2) 0.52735(12) 0.43900(16) 0.072(4) Uiso 0.5 1 d DG . P B 2
C102 C 0.0167(3) 0.51195(12) 0.4335(2) 0.077(4) Uiso 0.5 1 d DG . P B 2
N22 N 0.0417(3) 0.51586(14) 0.4105(2) 0.084(4) Uiso 0.5 1 d DG . P B 2
N21 N 0.0352(3) 0.53368(15) 0.4018(2) 0.062(3) Uiso 0.5 1 d DG . P B 2
C103 C 0.0143(5) 0.49358(16) 0.4496(3) 0.103(6) Uiso 0.5 1 d D . P B 2
H10C H -0.0060 0.4943 0.4653 0.155 Uiso 0.5 1 calc R U P B 2
H10D H 0.0074 0.4837 0.4352 0.155 Uiso 0.5 1 calc R U P B 2
H10E H 0.0400 0.4907 0.4588 0.155 Uiso 0.5 1 calc R U P B 2
C104 C -0.0369(3) 0.52919(17) 0.4629(2) 0.082(4) Uiso 0.5 1 d D . P B 2
H10A H -0.0596 0.5360 0.4541 0.098 Uiso 0.5 1 calc R U P B 2
H10B H -0.0462 0.5165 0.4684 0.098 Uiso 0.5 1 calc R U P B 2
C105 C -0.0237(2) 0.53909(13) 0.49094(18) 0.067(4) Uiso 0.5 1 d DG . P B 2
C106 C -0.0490(3) 0.55110(18) 0.5063(3) 0.092(5) Uiso 0.5 1 d DG . P B 2
H106 H -0.0751 0.5532 0.4991 0.110 Uiso 0.5 1 calc R U P B 2
C107 C -0.0361(3) 0.5601(2) 0.5323(3) 0.115(7) Uiso 0.5 1 d G . P B 2
H107 H -0.0533 0.5683 0.5428 0.138 Uiso 0.5 1 calc R U P B 2
C108 C 0.0021(3) 0.55708(17) 0.5429(2) 0.106(6) Uiso 0.5 1 d DG . P B 2
H108 H 0.0110 0.5632 0.5607 0.128 Uiso 0.5 1 calc R U P B 2
C109 C 0.0274(2) 0.54507(13) 0.52757(19) 0.076(4) Uiso 0.5 1 d DG . P B 2
C110 C 0.0145(2) 0.53607(11) 0.50157(19) 0.063(3) Uiso 0.5 1 d DG . P B 2
H110 H 0.0318 0.5279 0.4911 0.076 Uiso 0.5 1 calc R U P B 2
C111 C 0.0686(2) 0.54190(17) 0.5389(3) 0.090(5) Uiso 0.5 1 d D . P B 2
H11A H 0.0736 0.5283 0.5377 0.108 Uiso 0.5 1 calc R U P B 2
H11B H 0.0685 0.5452 0.5606 0.108 Uiso 0.5 1 calc R U P B 2
C112 C 0.0703(4) 0.5686(2) 0.4812(3) 0.082(4) Uiso 0.5 1 d D . P B 2
H11C H 0.0798 0.5768 0.4651 0.123 Uiso 0.5 1 calc R U P B 2
H11D H 0.0579 0.5575 0.4723 0.123 Uiso 0.5 1 calc R U P B 2
H11E H 0.0508 0.5752 0.4935 0.123 Uiso 0.5 1 calc R U P B 2
C113 C 0.1044(2) 0.56273(12) 0.50057(18) 0.057(3) Uiso 0.5 1 d DG . P B 2
C114 C 0.1037(2) 0.55146(10) 0.52499(17) 0.063(3) Uiso 0.5 1 d DG . P B 2
C115 C 0.1411(2) 0.54995(11) 0.53556(17) 0.062(3) Uiso 0.5 1 d DG . P B 2
N24 N 0.1649(2) 0.56029(14) 0.5177(2) 0.059(3) Uiso 0.5 1 d DG . P B 2
N23 N 0.1422(3) 0.56819(13) 0.49604(19) 0.060(3) Uiso 0.5 1 d DG . P B 2
C116 C 0.1545(4) 0.53885(18) 0.5623(3) 0.083(4) Uiso 0.5 1 d D . P B 2
H11F H 0.1832 0.5403 0.5648 0.125 Uiso 0.5 1 calc R U P B 2
H11G H 0.1410 0.5434 0.5805 0.125 Uiso 0.5 1 calc R U P B 2
H11H H 0.1481 0.5256 0.5592 0.125 Uiso 0.5 1 calc R U P B 2
Cu13 Cu 0.59532(12) 0.66565(6) 0.38294(9) 0.0606(7) Uani 0.5 1 d . U P C 3
Cu14 Cu 0.6345(3) 0.68868(12) 0.33197(15) 0.0547(9) Uani 0.5 1 d . U P C 3
Cu15 Cu 0.5652(4) 0.7096(2) 0.3740(3) 0.0429(11) Uani 0.5 1 d . U P C 3
Cu16 Cu 0.69750(9) 0.71978(4) 0.51660(7) 0.0566(5) Uani 0.5 1 d . U P C 3
Cu17 Cu 0.75548(8) 0.73322(3) 0.46306(6) 0.0515(4) Uani 0.5 1 d . U P C 3
Cu18 Cu 0.65994(18) 0.74387(7) 0.46506(16) 0.0416(7) Uani 0.5 1 d . U P C 3
S7 S 0.71100(15) 0.61796(7) 0.33070(12) 0.0715(10) Uani 0.5 1 d . U P C 3
S8 S 0.8626(3) 0.62251(19) 0.4172(3) 0.0534(14) Uani 0.5 1 d . U P C 3
S9 S 0.83921(15) 0.67672(6) 0.52882(11) 0.0657(9) Uani 0.5 1 d . U P C 3
C117 C 0.6460(4) 0.62195(18) 0.3842(3) 0.077(4) Uiso 0.5 1 d D . P C 3
H11I H 0.6255 0.6258 0.3986 0.115 Uiso 0.5 1 calc R U P C 3
H11J H 0.6369 0.6110 0.3730 0.115 Uiso 0.5 1 calc R U P C 3
H11K H 0.6704 0.6189 0.3951 0.115 Uiso 0.5 1 calc R U P C 3
C118 C 0.6539(3) 0.63763(12) 0.36255(19) 0.072(4) Uiso 0.5 1 d DG . P C 3
C119 C 0.6803(2) 0.63734(11) 0.33967(19) 0.060(3) Uiso 0.5 1 d DG . P C 3
C120 C 0.6787(2) 0.65400(13) 0.32547(18) 0.064(3) Uiso 0.5 1 d DG . P C 3
N26 N 0.6513(3) 0.66460(11) 0.3396(2) 0.048(2) Uiso 0.5 1 d DG . P C 3
N25 N 0.6360(3) 0.65448(13) 0.3625(2) 0.058(3) Uiso 0.5 1 d DG . P C 3
C121 C 0.7027(4) 0.6599(2) 0.2989(3) 0.091(5) Uiso 0.5 1 d D . P C 3
H12A H 0.7204 0.6497 0.2929 0.136 Uiso 0.5 1 calc R U P C 3
H12B H 0.6850 0.6630 0.2820 0.136 Uiso 0.5 1 calc R U P C 3
H12C H 0.7185 0.6709 0.3042 0.136 Uiso 0.5 1 calc R U P C 3
C122 C 0.7522(2) 0.62086(15) 0.35488(13) 0.060(3) Uiso 0.5 1 d G . P C 3
C123 C 0.7742(3) 0.60486(12) 0.3608(2) 0.049(3) Uiso 0.5 1 d G . P C 3
H123 H 0.7668 0.5933 0.3520 0.058 Uiso 0.5 1 calc R U P C 3
C124 C 0.8070(3) 0.60579(13) 0.3797(2) 0.055(2) Uiso 0.5 1 d G . P C 3
H124 H 0.8221 0.5949 0.3837 0.066 Uiso 0.5 1 calc R U P C 3
C125 C 0.8179(2) 0.62273(15) 0.39262(18) 0.049(3) Uiso 0.5 1 d G . P C 3
C126 C 0.7959(3) 0.63873(12) 0.3867(2) 0.054(3) Uiso 0.5 1 d G . P C 3
H126 H 0.8033 0.6503 0.3955 0.065 Uiso 0.5 1 calc R U P C 3
C127 C 0.7631(3) 0.63780(12) 0.3678(2) 0.061(3) Uiso 0.5 1 d G . P C 3
H127 H 0.7481 0.6487 0.3638 0.073 Uiso 0.5 1 calc R U P C 3
C128 C 0.8498(3) 0.63761(10) 0.44826(17) 0.046(2) Uiso 0.5 1 d G . P C 3
C129 C 0.8833(2) 0.64457(15) 0.4626(3) 0.068(4) Uiso 0.5 1 d G . P C 3
H129 H 0.9089 0.6412 0.4555 0.082 Uiso 0.5 1 calc R U P C 3
C130 C 0.8794(3) 0.65649(15) 0.4872(2) 0.071(4) Uiso 0.5 1 d G . P C 3
H130 H 0.9023 0.6612 0.4969 0.085 Uiso 0.5 1 calc R U P C 3
C131 C 0.8420(3) 0.66145(9) 0.49745(16) 0.055(3) Uiso 0.5 1 d G . P C 3
C132 C 0.8084(3) 0.65449(13) 0.4831(2) 0.045(3) Uiso 0.5 1 d G . P C 3
H132 H 0.7828 0.6579 0.4902 0.055 Uiso 0.5 1 calc R U P C 3
C133 C 0.8123(3) 0.64258(13) 0.4585(2) 0.046(2) Uiso 0.5 1 d G . P C 3
H133 H 0.7894 0.6378 0.4488 0.055 Uiso 0.5 1 calc R U P C 3
C134 C 0.7509(4) 0.68971(19) 0.5582(2) 0.078(4) Uiso 0.5 1 d D . P C 3
H13A H 0.7691 0.6803 0.5662 0.117 Uiso 0.5 1 calc R U P C 3
H13B H 0.7470 0.6996 0.5733 0.117 Uiso 0.5 1 calc R U P C 3
H13C H 0.7253 0.6839 0.5536 0.117 Uiso 0.5 1 calc R U P C 3
C135 C 0.7679(3) 0.69807(11) 0.52994(16) 0.056(3) Uiso 0.5 1 d DG . P C 3
C136 C 0.8026(2) 0.69391(9) 0.51638(18) 0.060(3) Uiso 0.5 1 d DG . P C 3
C137 C 0.8061(2) 0.70478(12) 0.49162(18) 0.057(3) Uiso 0.5 1 d DG . P C 3
N28 N 0.7735(3) 0.71565(11) 0.48987(18) 0.055(2) Uiso 0.5 1 d DG . P C 3
N27 N 0.7499(2) 0.71150(12) 0.5136(2) 0.056(3) Uiso 0.5 1 d DG . P C 3
C138 C 0.8395(3) 0.7052(2) 0.4693(3) 0.079(4) Uiso 0.5 1 d D . P C 3
H13D H 0.8338 0.7145 0.4537 0.118 Uiso 0.5 1 calc R U P C 3
H13E H 0.8641 0.7086 0.4797 0.118 Uiso 0.5 1 calc R U P C 3
H13F H 0.8424 0.6929 0.4600 0.118 Uiso 0.5 1 calc R U P C 3
C139 C 0.6771(4) 0.7203(2) 0.2885(3) 0.079(4) Uiso 0.5 1 d D . P C 3
H13G H 0.6803 0.7067 0.2889 0.119 Uiso 0.5 1 calc R U P C 3
H13H H 0.6708 0.7243 0.2679 0.119 Uiso 0.5 1 calc R U P C 3
H13I H 0.7017 0.7263 0.2951 0.119 Uiso 0.5 1 calc R U P C 3
C140 C 0.6441(3) 0.72581(13) 0.3092(2) 0.059(3) Uiso 0.5 1 d DG . P C 3
C141 C 0.6306(2) 0.74320(11) 0.31488(18) 0.058(3) Uiso 0.5 1 d DG . P C 3
C142 C 0.6006(2) 0.74181(12) 0.33493(19) 0.052(3) Uiso 0.5 1 d DG . P C 3
N30 N 0.5957(3) 0.72357(13) 0.3417(2) 0.046(2) Uiso 0.5 1 d DG . P C 3
N29 N 0.6225(3) 0.71368(11) 0.3258(3) 0.054(3) Uiso 0.5 1 d DG . P C 3
C143 C 0.5762(4) 0.75722(18) 0.3482(3) 0.065(4) Uiso 0.5 1 d D . P C 3
H14C H 0.5566 0.7519 0.3621 0.098 Uiso 0.5 1 calc R U P C 3
H14D H 0.5935 0.7659 0.3591 0.098 Uiso 0.5 1 calc R U P C 3
H14E H 0.5625 0.7639 0.3320 0.098 Uiso 0.5 1 calc R U P C 3
C144 C 0.6471(3) 0.76098(14) 0.3007(2) 0.064(3) Uiso 0.5 1 d D . P C 3
H14A H 0.6475 0.7592 0.2786 0.077 Uiso 0.5 1 calc R U P C 3
H14B H 0.6281 0.7712 0.3050 0.077 Uiso 0.5 1 calc R U P C 3
C145 C 0.6877(2) 0.76755(10) 0.31021(17) 0.047(3) Uiso 0.5 1 d DG . P C 3
C146 C 0.7201(3) 0.76669(17) 0.29089(18) 0.064(3) Uiso 0.5 1 d DG . P C 3
H146 H 0.7170 0.7618 0.2711 0.077 Uiso 0.5 1 calc R U P C 3
C147 C 0.7569(3) 0.7729(2) 0.3006(2) 0.071(3) Uiso 0.5 1 d G . P C 3
H147 H 0.7791 0.7723 0.2874 0.085 Uiso 0.5 1 calc R U P C 3
C148 C 0.7614(2) 0.77999(17) 0.3296(2) 0.063(3) Uiso 0.5 1 d DG . P C 3
H148 H 0.7866 0.7842 0.3362 0.075 Uiso 0.5 1 calc R U P C 3
C149 C 0.7290(2) 0.78085(10) 0.34892(16) 0.052(3) Uiso 0.5 1 d DG . P C 3
C150 C 0.6922(2) 0.77463(9) 0.33923(16) 0.050(3) Uiso 0.5 1 d DG . P C 3
H150 H 0.6700 0.7752 0.3524 0.059 Uiso 0.5 1 calc R U P C 3
C151 C 0.7328(4) 0.78831(13) 0.38047(17) 0.066(3) Uiso 0.5 1 d D . P C 3
H15A H 0.7135 0.7986 0.3832 0.079 Uiso 0.5 1 calc R U P C 3
H15B H 0.7596 0.7936 0.3832 0.079 Uiso 0.5 1 calc R U P C 3
C152 C 0.7947(3) 0.7592(2) 0.4035(3) 0.087(5) Uiso 0.5 1 d D . P C 3
H15C H 0.8001 0.7686 0.3879 0.131 Uiso 0.5 1 calc R U P C 3
H15D H 0.8127 0.7610 0.4205 0.131 Uiso 0.5 1 calc R U P C 3
H15E H 0.7986 0.7467 0.3951 0.131 Uiso 0.5 1 calc R U P C 3
C153 C 0.7527(2) 0.76116(12) 0.41412(18) 0.061(3) Uiso 0.5 1 d DG . P C 3
C154 C 0.7256(2) 0.77366(10) 0.40441(14) 0.067(4) Uiso 0.5 1 d DG . P C 3
C155 C 0.6916(2) 0.77067(12) 0.41978(19) 0.059(3) Uiso 0.5 1 d DG . P C 3
N32 N 0.6978(2) 0.75632(13) 0.4390(2) 0.058(3) Uiso 0.5 1 d DG . P C 3
N31 N 0.7355(3) 0.75044(11) 0.4355(2) 0.046(2) Uiso 0.5 1 d DG . P C 3
C156 C 0.6529(3) 0.78096(19) 0.4171(3) 0.063(3) Uiso 0.5 1 d D . P C 3
H15F H 0.6554 0.7908 0.4018 0.094 Uiso 0.5 1 calc R U P C 3
H15G H 0.6321 0.7722 0.4111 0.094 Uiso 0.5 1 calc R U P C 3
H15H H 0.6462 0.7866 0.4366 0.094 Uiso 0.5 1 calc R U P C 3
C157 C 0.4872(4) 0.71687(15) 0.4152(3) 0.071(4) Uiso 0.5 1 d D . P C 3
H15I H 0.4981 0.7251 0.3996 0.107 Uiso 0.5 1 calc R U P C 3
H15J H 0.4595 0.7141 0.4105 0.107 Uiso 0.5 1 calc R U P C 3
H15K H 0.4889 0.7230 0.4349 0.107 Uiso 0.5 1 calc R U P C 3
C158 C 0.5105(2) 0.69902(10) 0.41587(18) 0.049(3) Uiso 0.5 1 d DG . P C 3
C159 C 0.5047(2) 0.68417(11) 0.43414(15) 0.057(3) Uiso 0.5 1 d DG . P C 3
C160 C 0.5322(3) 0.67116(10) 0.42728(19) 0.059(3) Uiso 0.5 1 d DG . P C 3
N34 N 0.5550(2) 0.67797(13) 0.4048(2) 0.057(2) Uiso 0.5 1 d DG . P C 3
N33 N 0.5416(3) 0.69519(12) 0.39773(19) 0.054(2) Uiso 0.5 1 d DG . P C 3
C161 C 0.5376(5) 0.65239(14) 0.4416(3) 0.080(4) Uiso 0.5 1 d D . P C 3
H16E H 0.5175 0.6506 0.4573 0.120 Uiso 0.5 1 calc R U P C 3
H16F H 0.5346 0.6426 0.4262 0.120 Uiso 0.5 1 calc R U P C 3
H16G H 0.5640 0.6516 0.4506 0.120 Uiso 0.5 1 calc R U P C 3
C162 C 0.4731(3) 0.68263(15) 0.4579(2) 0.068(4) Uiso 0.5 1 d D . P C 3
H16A H 0.4766 0.6705 0.4683 0.081 Uiso 0.5 1 calc R U P C 3
H16B H 0.4471 0.6823 0.4476 0.081 Uiso 0.5 1 calc R U P C 3
C163 C 0.4716(2) 0.69772(11) 0.48159(15) 0.064(3) Uiso 0.5 1 d DG . P C 3
C164 C 0.4365(2) 0.70729(16) 0.4871(2) 0.078(4) Uiso 0.5 1 d DG . P C 3
H164 H 0.4133 0.7043 0.4759 0.094 Uiso 0.5 1 calc R U P C 3
C165 C 0.4353(3) 0.72120(18) 0.5090(3) 0.078(4) Uiso 0.5 1 d G . P C 3
H165 H 0.4113 0.7277 0.5128 0.094 Uiso 0.5 1 calc R U P C 3
C166 C 0.4692(3) 0.72555(14) 0.5253(2) 0.086(5) Uiso 0.5 1 d DG . P C 3
H166 H 0.4684 0.7351 0.5403 0.103 Uiso 0.5 1 calc R U P C 3
C167 C 0.5043(2) 0.71599(12) 0.51981(18) 0.056(3) Uiso 0.5 1 d DG . P C 3
C168 C 0.5055(2) 0.70208(11) 0.49794(17) 0.063(3) Uiso 0.5 1 d DG . P C 3
H168 H 0.5295 0.6955 0.4942 0.075 Uiso 0.5 1 calc R U P C 3
C169 C 0.5409(2) 0.72065(16) 0.5375(2) 0.065(3) Uiso 0.5 1 d D . P C 3
H16C H 0.5345 0.7319 0.5495 0.078 Uiso 0.5 1 calc R U P C 3
H16D H 0.5446 0.7104 0.5522 0.078 Uiso 0.5 1 calc R U P C 3
C170 C 0.5590(4) 0.73999(18) 0.4742(3) 0.066(3) Uiso 0.5 1 d D . P C 3
H17A H 0.5320 0.7382 0.4818 0.099 Uiso 0.5 1 calc R U P C 3
H17B H 0.5640 0.7533 0.4711 0.099 Uiso 0.5 1 calc R U P C 3
H17C H 0.5620 0.7334 0.4549 0.099 Uiso 0.5 1 calc R U P C 3
C171 C 0.5881(2) 0.73234(11) 0.49665(16) 0.050(3) Uiso 0.5 1 d DG . P C 3
C172 C 0.58070(19) 0.72414(9) 0.52351(16) 0.057(3) Uiso 0.5 1 d DG . P C 3
C173 C 0.6158(2) 0.71945(10) 0.53604(15) 0.055(3) Uiso 0.5 1 d DG . P C 3
N36 N 0.64479(19) 0.72475(13) 0.51693(19) 0.052(2) Uiso 0.5 1 d DG . P C 3
N35 N 0.6277(2) 0.73272(13) 0.49258(17) 0.049(2) Uiso 0.5 1 d DG . P C 3
C174 C 0.6223(4) 0.71002(17) 0.5658(2) 0.069(4) Uiso 0.5 1 d D . P C 3
H17D H 0.6508 0.7083 0.5691 0.104 Uiso 0.5 1 calc R U P C 3
H17E H 0.6113 0.7178 0.5820 0.104 Uiso 0.5 1 calc R U P C 3
H17F H 0.6093 0.6978 0.5658 0.104 Uiso 0.5 1 calc R U P C 3
Cu19 Cu 0.57936(12) 0.66804(6) 0.39160(9) 0.0606(7) Uani 0.5 1 d . U P D 4
Cu20 Cu 0.6340(3) 0.68517(12) 0.34020(15) 0.0547(9) Uani 0.5 1 d . U P D 4
Cu21 Cu 0.5716(4) 0.7104(2) 0.3682(3) 0.0429(11) Uani 0.5 1 d . U P D 4
Cu22 Cu 0.71586(9) 0.72526(4) 0.51300(7) 0.0566(5) Uani 0.5 1 d . U P D 4
Cu23 Cu 0.76213(8) 0.74475(3) 0.45883(6) 0.0515(4) Uani 0.5 1 d . U P D 4
Cu24 Cu 0.66783(18) 0.74902(7) 0.46659(16) 0.0416(7) Uani 0.5 1 d . U P D 4
S10 S 0.68419(15) 0.60918(6) 0.36110(12) 0.0715(10) Uani 0.5 1 d . U P D 4
S11 S 0.8519(2) 0.62252(19) 0.4179(3) 0.0534(14) Uani 0.5 1 d . U P D 4
S12 S 0.86785(14) 0.69055(6) 0.50725(11) 0.0657(9) Uani 0.5 1 d . U P D 4
C175 C 0.6079(4) 0.62374(19) 0.4021(3) 0.077(4) Uiso 0.5 1 d D . P D 4
H17G H 0.6207 0.6115 0.4020 0.115 Uiso 0.5 1 calc R U P D 4
H17H H 0.6097 0.6292 0.4224 0.115 Uiso 0.5 1 calc R U P D 4
H17I H 0.5800 0.6224 0.3965 0.115 Uiso 0.5 1 calc R U P D 4
C176 C 0.6284(3) 0.63638(12) 0.37991(18) 0.072(4) Uiso 0.5 1 d DG . P D 4
C177 C 0.6595(2) 0.63204(11) 0.36211(18) 0.060(3) Uiso 0.5 1 d DG . P D 4
C178 C 0.6686(2) 0.64729(13) 0.34559(18) 0.064(3) Uiso 0.5 1 d DG . P D 4
N38 N 0.6432(3) 0.66105(11) 0.3532(2) 0.048(2) Uiso 0.5 1 d DG . P D 4
N37 N 0.6183(2) 0.65431(13) 0.3744(2) 0.058(3) Uiso 0.5 1 d DG . P D 4
C179 C 0.7011(4) 0.6488(2) 0.3228(3) 0.091(5) Uiso 0.5 1 d D . P D 4
H17J H 0.7012 0.6614 0.3141 0.136 Uiso 0.5 1 calc R U P D 4
H17K H 0.7266 0.6464 0.3325 0.136 Uiso 0.5 1 calc R U P D 4
H17L H 0.6968 0.6396 0.3067 0.136 Uiso 0.5 1 calc R U P D 4
C180 C 0.7309(2) 0.61376(10) 0.37858(18) 0.060(3) Uiso 0.5 1 d G . P D 4
C181 C 0.7638(3) 0.60446(12) 0.36715(18) 0.049(3) Uiso 0.5 1 d G . P D 4
H181 H 0.7609 0.5961 0.3506 0.058 Uiso 0.5 1 calc R U P D 4
C182 C 0.8009(3) 0.60738(14) 0.3799(2) 0.055(2) Uiso 0.5 1 d G . P D 4
H182 H 0.8233 0.6010 0.3721 0.066 Uiso 0.5 1 calc R U P D 4
C183 C 0.8051(2) 0.61960(13) 0.4041(2) 0.049(3) Uiso 0.5 1 d G . P D 4
C184 C 0.7722(3) 0.62890(13) 0.41549(19) 0.054(3) Uiso 0.5 1 d G . P D 4
H184 H 0.7751 0.6373 0.4320 0.065 Uiso 0.5 1 calc R U P D 4
C185 C 0.7351(3) 0.62599(13) 0.4028(2) 0.061(3) Uiso 0.5 1 d G . P D 4
H185 H 0.7127 0.6323 0.4106 0.073 Uiso 0.5 1 calc R U P D 4
C186 C 0.8558(2) 0.64161(11) 0.44226(17) 0.046(2) Uiso 0.5 1 d G . P D 4
C187 C 0.8357(3) 0.65807(13) 0.43579(19) 0.068(4) Uiso 0.5 1 d G . P D 4
H187 H 0.8208 0.6591 0.4177 0.082 Uiso 0.5 1 calc R U P D 4
C188 C 0.8373(3) 0.67300(12) 0.4558(3) 0.071(4) Uiso 0.5 1 d G . P D 4
H188 H 0.8236 0.6842 0.4514 0.085 Uiso 0.5 1 calc R U P D 4
C189 C 0.8591(3) 0.67146(13) 0.4823(2) 0.055(3) Uiso 0.5 1 d G . P D 4
C190 C 0.8792(3) 0.65500(15) 0.48881(19) 0.045(3) Uiso 0.5 1 d G . P D 4
H190 H 0.8941 0.6539 0.5069 0.055 Uiso 0.5 1 calc R U P D 4
C191 C 0.8776(2) 0.64008(12) 0.4688(2) 0.046(2) Uiso 0.5 1 d G . P D 4
H191 H 0.8913 0.6288 0.4732 0.055 Uiso 0.5 1 calc R U P D 4
C192 C 0.7775(4) 0.69141(17) 0.5367(3) 0.078(4) Uiso 0.5 1 d D . P D 4
H19A H 0.7989 0.6826 0.5412 0.117 Uiso 0.5 1 calc R U P D 4
H19B H 0.7699 0.6980 0.5552 0.117 Uiso 0.5 1 calc R U P D 4
H19C H 0.7546 0.6846 0.5289 0.117 Uiso 0.5 1 calc R U P D 4
C193 C 0.7913(3) 0.70520(11) 0.51368(17) 0.056(3) Uiso 0.5 1 d DG . P D 4
C194 C 0.8271(2) 0.70619(10) 0.50022(16) 0.060(3) Uiso 0.5 1 d DG . P D 4
C195 C 0.8266(2) 0.72079(12) 0.48094(17) 0.057(3) Uiso 0.5 1 d DG . P D 4
N40 N 0.7905(3) 0.72882(10) 0.48248(19) 0.055(2) Uiso 0.5 1 d DG . P D 4
N39 N 0.7687(2) 0.71919(12) 0.5027(2) 0.056(3) Uiso 0.5 1 d DG . P D 4
C196 C 0.8599(4) 0.7272(2) 0.4610(3) 0.079(4) Uiso 0.5 1 d D . P D 4
H19D H 0.8514 0.7381 0.4494 0.118 Uiso 0.5 1 calc R U P D 4
H19E H 0.8828 0.7306 0.4736 0.118 Uiso 0.5 1 calc R U P D 4
H19F H 0.8674 0.7171 0.4472 0.118 Uiso 0.5 1 calc R U P D 4
C197 C 0.7847(3) 0.7682(2) 0.3951(3) 0.079(4) Uiso 0.5 1 d D . P D 4
H19G H 0.7858 0.7766 0.3777 0.119 Uiso 0.5 1 calc R U P D 4
H19H H 0.8037 0.7724 0.4104 0.119 Uiso 0.5 1 calc R U P D 4
H19I H 0.7916 0.7555 0.3887 0.119 Uiso 0.5 1 calc R U P D 4
C198 C 0.7436(2) 0.76832(12) 0.40819(18) 0.059(3) Uiso 0.5 1 d DG . P D 4
C199 C 0.7123(2) 0.77827(9) 0.39813(14) 0.058(3) Uiso 0.5 1 d DG . P D 4
C200 C 0.6811(2) 0.77440(12) 0.41608(19) 0.052(3) Uiso 0.5 1 d DG . P D 4
N42 N 0.6931(2) 0.76206(13) 0.43724(19) 0.046(2) Uiso 0.5 1 d DG . P D 4
N41 N 0.7317(2) 0.75830(12) 0.43236(19) 0.054(3) Uiso 0.5 1 d DG . P D 4
C201 C 0.6398(3) 0.7820(2) 0.4141(3) 0.065(4) Uiso 0.5 1 d D . P D 4
H20E H 0.6236 0.7766 0.4303 0.098 Uiso 0.5 1 calc R U P D 4
H20F H 0.6404 0.7956 0.4163 0.098 Uiso 0.5 1 calc R U P D 4
H20G H 0.6283 0.7787 0.3945 0.098 Uiso 0.5 1 calc R U P D 4
C202 C 0.7134(4) 0.79129(13) 0.37143(17) 0.064(3) Uiso 0.5 1 d D . P D 4
H20A H 0.6901 0.7997 0.3725 0.077 Uiso 0.5 1 calc R U P D 4
H20B H 0.7374 0.7992 0.3729 0.077 Uiso 0.5 1 calc R U P D 4
C203 C 0.7134(2) 0.78171(9) 0.34123(15) 0.047(3) Uiso 0.5 1 d DG . P D 4
C204 C 0.7477(2) 0.78106(16) 0.3240(2) 0.064(3) Uiso 0.5 1 d DG . P D 4
H204 H 0.7714 0.7867 0.3312 0.077 Uiso 0.5 1 calc R U P D 4
C205 C 0.7475(3) 0.7722(2) 0.2961(2) 0.071(3) Uiso 0.5 1 d G . P D 4
H205 H 0.7710 0.7717 0.2843 0.085 Uiso 0.5 1 calc R U P D 4
C206 C 0.7130(3) 0.76394(16) 0.28543(19) 0.063(3) Uiso 0.5 1 d DG . P D 4
H206 H 0.7128 0.7579 0.2664 0.075 Uiso 0.5 1 calc R U P D 4
C207 C 0.6786(2) 0.76459(10) 0.30269(17) 0.052(3) Uiso 0.5 1 d DG . P D 4
C208 C 0.6788(2) 0.77347(10) 0.33059(16) 0.050(3) Uiso 0.5 1 d DG . P D 4
H208 H 0.6554 0.7739 0.3424 0.059 Uiso 0.5 1 calc R U P D 4
C209 C 0.6415(3) 0.75557(14) 0.2910(2) 0.066(3) Uiso 0.5 1 d D . P D 4
H20C H 0.6454 0.7518 0.2696 0.079 Uiso 0.5 1 calc R U P D 4
H20D H 0.6194 0.7647 0.2917 0.079 Uiso 0.5 1 calc R U P D 4
C210 C 0.6832(4) 0.7163(2) 0.2887(3) 0.087(5) Uiso 0.5 1 d D . P D 4
H21A H 0.6911 0.7270 0.2761 0.131 Uiso 0.5 1 calc R U P D 4
H21B H 0.7056 0.7125 0.3013 0.131 Uiso 0.5 1 calc R U P D 4
H21C H 0.6752 0.7059 0.2757 0.131 Uiso 0.5 1 calc R U P D 4
C211 C 0.6492(3) 0.72184(13) 0.3083(2) 0.061(3) Uiso 0.5 1 d DG . P D 4
C212 C 0.6311(2) 0.73863(11) 0.30947(18) 0.067(4) Uiso 0.5 1 d DG . P D 4
C213 C 0.6019(3) 0.73760(12) 0.3302(2) 0.059(3) Uiso 0.5 1 d DG . P D 4
N44 N 0.6020(3) 0.72017(14) 0.3419(2) 0.058(3) Uiso 0.5 1 d DG . P D 4
N43 N 0.6312(3) 0.71043(12) 0.3283(3) 0.046(2) Uiso 0.5 1 d DG . P D 4
C214 C 0.5738(4) 0.75281(18) 0.3393(3) 0.063(3) Uiso 0.5 1 d D . P D 4
H21D H 0.5557 0.7481 0.3549 0.094 Uiso 0.5 1 calc R U P D 4
H21E H 0.5888 0.7634 0.3473 0.094 Uiso 0.5 1 calc R U P D 4
H21F H 0.5585 0.7568 0.3217 0.094 Uiso 0.5 1 calc R U P D 4
C215 C 0.4898(4) 0.72688(13) 0.4169(3) 0.071(4) Uiso 0.5 1 d D . P D 4
H21G H 0.5036 0.7335 0.4007 0.107 Uiso 0.5 1 calc R U P D 4
H21H H 0.4614 0.7265 0.4124 0.107 Uiso 0.5 1 calc R U P D 4
H21I H 0.4940 0.7334 0.4360 0.107 Uiso 0.5 1 calc R U P D 4
C216 C 0.5055(2) 0.70741(10) 0.41920(18) 0.049(3) Uiso 0.5 1 d DG . P D 4
C217 C 0.4941(2) 0.69395(11) 0.43869(14) 0.057(3) Uiso 0.5 1 d DG . P D 4
C218 C 0.5159(3) 0.67854(10) 0.43310(18) 0.059(3) Uiso 0.5 1 d DG . P D 4
N46 N 0.5409(3) 0.68248(12) 0.4102(2) 0.057(2) Uiso 0.5 1 d DG . P D 4
N45 N 0.5345(3) 0.70032(12) 0.40157(19) 0.054(2) Uiso 0.5 1 d DG . P D 4
C219 C 0.5138(4) 0.66014(14) 0.4490(3) 0.080(4) Uiso 0.5 1 d D . P D 4
H21J H 0.5332 0.6515 0.4402 0.120 Uiso 0.5 1 calc R U P D 4
H21K H 0.5198 0.6619 0.4705 0.120 Uiso 0.5 1 calc R U P D 4
H21L H 0.4872 0.6549 0.4468 0.120 Uiso 0.5 1 calc R U P D 4
C220 C 0.4623(3) 0.69617(16) 0.46251(19) 0.068(4) Uiso 0.5 1 d D . P D 4
H22D H 0.4397 0.7030 0.4536 0.081 Uiso 0.5 1 calc R U P D 4
H22E H 0.4528 0.6836 0.4684 0.081 Uiso 0.5 1 calc R U P D 4
C221 C 0.4757(2) 0.70641(12) 0.49048(16) 0.064(3) Uiso 0.5 1 d DG . P D 4
C222 C 0.4513(2) 0.71916(16) 0.5051(2) 0.078(4) Uiso 0.5 1 d DG . P D 4
H222 H 0.4255 0.7216 0.4976 0.094 Uiso 0.5 1 calc R U P D 4
C223 C 0.4646(3) 0.72830(17) 0.5309(3) 0.078(4) Uiso 0.5 1 d G . P D 4
H223 H 0.4480 0.7370 0.5409 0.094 Uiso 0.5 1 calc R U P D 4
C224 C 0.5024(3) 0.72470(15) 0.5419(2) 0.086(5) Uiso 0.5 1 d DG . P D 4
H224 H 0.5115 0.7310 0.5595 0.103 Uiso 0.5 1 calc R U P D 4
C225 C 0.5268(2) 0.71196(11) 0.52728(18) 0.056(3) Uiso 0.5 1 d DG . P D 4
C226 C 0.5134(2) 0.70282(10) 0.50155(17) 0.063(3) Uiso 0.5 1 d DG . P D 4
H226 H 0.5301 0.6941 0.4915 0.075 Uiso 0.5 1 calc R U P D 4
C227 C 0.5673(2) 0.70826(15) 0.5391(2) 0.065(3) Uiso 0.5 1 d D . P D 4
H22F H 0.5722 0.6947 0.5373 0.078 Uiso 0.5 1 calc R U P D 4
H22G H 0.5671 0.7112 0.5609 0.078 Uiso 0.5 1 calc R U P D 4
C228 C 0.5691(3) 0.73506(19) 0.4804(3) 0.066(3) Uiso 0.5 1 d D . P D 4
H22H H 0.5445 0.7293 0.4875 0.099 Uiso 0.5 1 calc R U P D 4
H22I H 0.5662 0.7487 0.4808 0.099 Uiso 0.5 1 calc R U P D 4
H22J H 0.5746 0.7309 0.4598 0.099 Uiso 0.5 1 calc R U P D 4
C229 C 0.6026(2) 0.72942(11) 0.50071(16) 0.050(3) Uiso 0.5 1 d DG . P D 4
C230 C 0.60193(19) 0.71823(9) 0.52523(16) 0.057(3) Uiso 0.5 1 d DG . P D 4
C231 C 0.6391(2) 0.71716(10) 0.53625(16) 0.055(3) Uiso 0.5 1 d DG . P D 4
N48 N 0.66280(19) 0.72769(13) 0.51853(19) 0.052(2) Uiso 0.5 1 d DG . P D 4
N47 N 0.6402(2) 0.73527(12) 0.49657(18) 0.049(2) Uiso 0.5 1 d DG . P D 4
C232 C 0.6523(4) 0.70625(17) 0.5633(2) 0.069(4) Uiso 0.5 1 d D . P D 4
H23D H 0.6808 0.7079 0.5663 0.104 Uiso 0.5 1 calc R U P D 4
H23E H 0.6381 0.7107 0.5812 0.104 Uiso 0.5 1 calc R U P D 4
H23F H 0.6466 0.6930 0.5602 0.104 Uiso 0.5 1 calc R U P D 4
Cu25 Cu 0.80301(5) 0.61195(2) 0.51624(3) 0.0735(4) Uani 1 1 d . . . E 5
Cu26 Cu 0.74722(5) 0.59702(3) 0.46322(3) 0.0916(6) Uani 1 1 d . . . E 5
Cu27 Cu 0.84029(4) 0.58686(2) 0.46577(3) 0.0653(4) Uani 1 1 d . . . E 5
Cu28 Cu 0.90350(6) 0.66753(2) 0.38343(4) 0.1028(7) Uani 1 1 d . . . E 5
Cu29 Cu 0.86181(6) 0.64525(2) 0.33277(4) 0.0916(6) Uani 1 1 d . . . E 5
Cu30 Cu 0.92908(5) 0.62381(2) 0.36963(3) 0.0749(5) Uani 1 1 d . . . E 5
S13 S 0.66190(10) 0.65464(5) 0.52735(7) 0.1008(11) Uani 1 1 d . . . E 5
S14 S 0.64019(7) 0.71048(3) 0.41845(5) 0.0654(6) Uani 1 1 d . . . E 5
S15 S 0.78664(11) 0.71658(5) 0.33064(8) 0.1073(12) Uani 1 1 d . . . E 5
C233 C 0.7515(3) 0.64431(12) 0.55535(18) 0.107(4) Uani 1 1 d D U . E 5
H23G H 0.7335 0.6542 0.5620 0.161 Uiso 1 1 calc R U . E 5
H23H H 0.7771 0.6498 0.5499 0.161 Uiso 1 1 calc R U . E 5
H23I H 0.7552 0.6353 0.5717 0.161 Uiso 1 1 calc R U . E 5
C234 C 0.73404(19) 0.63457(8) 0.52837(12) 0.086(3) Uani 1 1 d DG U . E 5
C235 C 0.69850(17) 0.63764(7) 0.51532(14) 0.088(3) Uani 1 1 d DG U . E 5
C236 C 0.69488(17) 0.62580(9) 0.49178(13) 0.093(3) Uani 1 1 d DG U . E 5
N50 N 0.7282(2) 0.61540(8) 0.49027(12) 0.091(3) Uani 1 1 d DG U . E 5
N49 N 0.75238(16) 0.62083(8) 0.51288(14) 0.082(2) Uani 1 1 d DG U . E 5
C237 C 0.6608(3) 0.62379(17) 0.4702(2) 0.142(6) Uani 1 1 d D U . E 5
H23J H 0.6605 0.6111 0.4620 0.213 Uiso 1 1 calc R U . E 5
H23K H 0.6639 0.6327 0.4536 0.213 Uiso 1 1 calc R U . E 5
H23L H 0.6359 0.6263 0.4808 0.213 Uiso 1 1 calc R U . E 5
C238 C 0.65845(18) 0.67051(5) 0.49643(8) 0.075(3) Uani 1 1 d G U . E 5
C239 C 0.69173(14) 0.67783(8) 0.48226(12) 0.069(2) Uani 1 1 d G U . E 5
H239 H 0.7174 0.6745 0.4891 0.082 Uiso 1 1 calc R U . E 5
C240 C 0.68739(13) 0.69007(8) 0.45813(13) 0.072(3) Uani 1 1 d G U . E 5
H240 H 0.7101 0.6951 0.4484 0.087 Uiso 1 1 calc R U . E 5
C241 C 0.64978(16) 0.69499(7) 0.44817(10) 0.054(2) Uani 1 1 d G U . E 5
C242 C 0.61650(13) 0.68767(8) 0.46234(13) 0.071(3) Uani 1 1 d G U . E 5
H242 H 0.5908 0.6910 0.4555 0.085 Uiso 1 1 calc R U . E 5
C243 C 0.62084(15) 0.67542(7) 0.48647(12) 0.068(2) Uani 1 1 d G U . E 5
H243 H 0.5981 0.6704 0.4962 0.081 Uiso 1 1 calc R U . E 5
C244 C 0.68098(11) 0.71120(8) 0.39442(7) 0.064(2) Uani 1 1 d G U . E 5
C245 C 0.70340(17) 0.69537(7) 0.38823(12) 0.067(2) Uani 1 1 d G U . E 5
H245 H 0.6966 0.6838 0.3972 0.081 Uiso 1 1 calc R U . E 5
C246 C 0.73571(18) 0.69655(8) 0.36889(15) 0.081(3) Uani 1 1 d G U . E 5
H246 H 0.7510 0.6857 0.3647 0.097 Uiso 1 1 calc R U . E 5
C247 C 0.74561(16) 0.71355(10) 0.35575(12) 0.079(3) Uani 1 1 d G U . E 5
C248 C 0.7232(2) 0.72938(7) 0.36194(13) 0.075(3) Uani 1 1 d G U . E 5
H248 H 0.7300 0.7410 0.3530 0.090 Uiso 1 1 calc R U . E 5
C249 C 0.69087(17) 0.72820(7) 0.38128(12) 0.068(2) Uani 1 1 d G U . E 5
H249 H 0.6756 0.7390 0.3855 0.081 Uiso 1 1 calc R U . E 5
C250 C 0.8551(3) 0.71168(13) 0.3841(2) 0.135(6) Uani 1 1 d D U . E 5
H25A H 0.8511 0.7238 0.3741 0.202 Uiso 1 1 calc R U . E 5
H25B H 0.8828 0.7106 0.3905 0.202 Uiso 1 1 calc R U . E 5
H25C H 0.8377 0.7108 0.4017 0.202 Uiso 1 1 calc R U . E 5
C251 C 0.84548(18) 0.69631(7) 0.36251(13) 0.071(3) Uani 1 1 d DG U . E 5
C252 C 0.81837(15) 0.69679(7) 0.34013(13) 0.086(3) Uani 1 1 d DG U . E 5
C253 C 0.81895(17) 0.68009(9) 0.32598(12) 0.087(3) Uani 1 1 d DG U . E 5
N52 N 0.84641(19) 0.66929(7) 0.33962(14) 0.086(3) Uani 1 1 d DG U . E 5
N51 N 0.86281(16) 0.67932(8) 0.36220(13) 0.085(3) Uani 1 1 d DG U . E 5
C254 C 0.7935(3) 0.67436(17) 0.29972(18) 0.136(6) Uani 1 1 d D U . E 5
H25D H 0.7762 0.6848 0.2940 0.205 Uiso 1 1 calc R U . E 5
H25E H 0.7773 0.6636 0.3055 0.205 Uiso 1 1 calc R U . E 5
H25F H 0.8104 0.6710 0.2826 0.205 Uiso 1 1 calc R U . E 5
C255 C 0.7093(2) 0.57036(15) 0.4049(2) 0.130(5) Uani 1 1 d D U . E 5
H25G H 0.6937 0.5761 0.4211 0.195 Uiso 1 1 calc R U . E 5
H25H H 0.6989 0.5578 0.4007 0.195 Uiso 1 1 calc R U . E 5
H25I H 0.7074 0.5780 0.3866 0.195 Uiso 1 1 calc R U . E 5
C256 C 0.75161(14) 0.56897(8) 0.41456(11) 0.084(3) Uani 1 1 d DG U . E 5
C257 C 0.77971(17) 0.55737(6) 0.40369(9) 0.081(3) Uani 1 1 d DG U . E 5
C258 C 0.81368(15) 0.56080(7) 0.41878(11) 0.072(3) Uani 1 1 d DG U . E 5
N54 N 0.80657(16) 0.57452(7) 0.43897(10) 0.068(2) Uani 1 1 d DG U . E 5
N53 N 0.76820(17) 0.57957(7) 0.43636(11) 0.079(2) Uani 1 1 d DG U . E 5
C259 C 0.8534(2) 0.55168(11) 0.41519(19) 0.084(3) Uani 1 1 d D U . E 5
H25J H 0.8743 0.5611 0.4175 0.126 Uiso 1 1 calc R U . E 5
H25K H 0.8553 0.5460 0.3951 0.126 Uiso 1 1 calc R U . E 5
H25L H 0.8566 0.5420 0.4306 0.126 Uiso 1 1 calc R U . E 5
C260 C 0.7739(3) 0.54302(9) 0.37889(12) 0.095(4) Uani 1 1 d D U . E 5
H26A H 0.7946 0.5333 0.3807 0.114 Uiso 1 1 calc R U . E 5
H26B H 0.7479 0.5369 0.3817 0.114 Uiso 1 1 calc R U . E 5
C261 C 0.77559(18) 0.55124(6) 0.34766(10) 0.076(3) Uani 1 1 d DG U . E 5
C262 C 0.74196(15) 0.55197(9) 0.32961(14) 0.100(4) Uani 1 1 d DG U . E 5
H262 H 0.7175 0.5472 0.3370 0.119 Uiso 1 1 calc R U . E 5
C263 C 0.74412(17) 0.55960(11) 0.30081(14) 0.098(4) Uani 1 1 d G U . E 5
H263 H 0.7211 0.5601 0.2885 0.118 Uiso 1 1 calc R U . E 5
C264 C 0.7799(2) 0.56651(8) 0.29005(10) 0.081(3) Uani 1 1 d DG U . E 5
H264 H 0.7814 0.5717 0.2704 0.097 Uiso 1 1 calc R U . E 5
C265 C 0.81353(16) 0.56578(6) 0.30811(11) 0.073(3) Uani 1 1 d DG U . E 5
C266 C 0.81137(15) 0.55815(6) 0.33691(11) 0.066(2) Uani 1 1 d DG U . E 5
H266 H 0.8344 0.5577 0.3492 0.080 Uiso 1 1 calc R U . E 5
C267 C 0.8528(2) 0.57325(9) 0.29740(17) 0.095(4) Uani 1 1 d D U . E 5
H26C H 0.8510 0.5756 0.2754 0.114 Uiso 1 1 calc R U . E 5
H26D H 0.8731 0.5635 0.3006 0.114 Uiso 1 1 calc R U . E 5
C268 C 0.8152(2) 0.61329(13) 0.28973(17) 0.096(4) Uani 1 1 d D U . E 5
H26E H 0.7921 0.6059 0.2956 0.144 Uiso 1 1 calc R U . E 5
H26F H 0.8216 0.6109 0.2685 0.144 Uiso 1 1 calc R U . E 5
H26G H 0.8093 0.6266 0.2925 0.144 Uiso 1 1 calc R U . E 5
C269 C 0.84979(15) 0.60800(7) 0.30902(10) 0.084(3) Uani 1 1 d DG U . E 5
C270 C 0.86641(15) 0.59100(6) 0.31270(10) 0.075(3) Uani 1 1 d DG U . E 5
C271 C 0.89688(15) 0.59279(7) 0.33222(11) 0.076(3) Uani 1 1 d DG U . E 5
N56 N 0.89908(16) 0.61089(8) 0.34059(11) 0.073(2) Uani 1 1 d DG U . E 5
N55 N 0.86998(18) 0.62029(6) 0.32625(12) 0.074(2) Uani 1 1 d DG U . E 5
C272 C 0.9243(2) 0.57799(12) 0.3435(2) 0.109(4) Uani 1 1 d D U . E 5
H27D H 0.9091 0.5667 0.3484 0.163 Uiso 1 1 calc R U . E 5
H27E H 0.9380 0.5825 0.3616 0.163 Uiso 1 1 calc R U . E 5
H27F H 0.9439 0.5751 0.3278 0.163 Uiso 1 1 calc R U . E 5
C273 C 0.9419(2) 0.59175(12) 0.47530(18) 0.095(4) Uani 1 1 d D U . E 5
H27I H 0.9293 0.5818 0.4635 0.143 Uiso 1 1 calc R U . E 5
H27J H 0.9647 0.5867 0.4862 0.143 Uiso 1 1 calc R U . E 5
H27K H 0.9507 0.6017 0.4617 0.143 Uiso 1 1 calc R U . E 5
C274 C 0.91251(14) 0.59951(7) 0.49752(10) 0.071(3) Uani 1 1 d DG U . E 5
C275 C 0.91984(13) 0.60830(7) 0.52389(11) 0.081(3) Uani 1 1 d DG U . E 5
C276 C 0.88473(16) 0.61281(7) 0.53651(9) 0.074(3) Uani 1 1 d DG U . E 5
N58 N 0.85571(12) 0.60680(8) 0.51794(12) 0.068(2) Uani 1 1 d DG U . E 5
N57 N 0.87288(15) 0.59858(7) 0.49384(10) 0.069(2) Uani 1 1 d DG U . E 5
C277 C 0.8771(3) 0.62269(11) 0.56579(15) 0.103(4) Uani 1 1 d D U . E 5
H27L H 0.8489 0.6218 0.5708 0.155 Uiso 1 1 calc R U . E 5
H27M H 0.8847 0.6359 0.5638 0.155 Uiso 1 1 calc R U . E 5
H27N H 0.8928 0.6169 0.5818 0.155 Uiso 1 1 calc R U . E 5
C278 C 0.95974(18) 0.61220(11) 0.53739(16) 0.100(4) Uani 1 1 d D U . E 5
H27G H 0.9556 0.6225 0.5520 0.121 Uiso 1 1 calc R U . E 5
H27H H 0.9665 0.6010 0.5495 0.121 Uiso 1 1 calc R U . E 5
C279 C 0.99617(16) 0.61712(7) 0.52043(11) 0.079(3) Uani 1 1 d DG U . E 5
C280 C 1.0322(2) 0.60857(8) 0.52653(15) 0.106(4) Uani 1 1 d DG U . E 5
H280 H 1.0340 0.5993 0.5419 0.127 Uiso 1 1 calc R U . E 5
C281 C 1.06575(16) 0.61352(11) 0.51016(19) 0.112(4) Uani 1 1 d G U . E 5
H281 H 1.0904 0.6077 0.5143 0.135 Uiso 1 1 calc R U . E 5
C282 C 1.06319(15) 0.62702(10) 0.48769(15) 0.104(4) Uani 1 1 d DG U . E 5
H282 H 1.0861 0.6304 0.4765 0.125 Uiso 1 1 calc R U . E 5
C283 C 1.02712(18) 0.63557(8) 0.48158(11) 0.087(3) Uani 1 1 d DG U . E 5
C284 C 0.99360(14) 0.63062(7) 0.49795(12) 0.062(2) Uani 1 1 d DG U . E 5
H284 H 0.9689 0.6365 0.4938 0.074 Uiso 1 1 calc R U . E 5
C285 C 1.0243(2) 0.65023(11) 0.45763(15) 0.110(4) Uani 1 1 d D U . E 5
H28C H 1.0501 0.6506 0.4470 0.132 Uiso 1 1 calc R U . E 5
H28D H 1.0212 0.6624 0.4679 0.132 Uiso 1 1 calc R U . E 5
C286 C 1.0097(3) 0.61599(11) 0.4148(2) 0.104(4) Uani 1 1 d D U . E 5
H28E H 1.0057 0.6091 0.4336 0.156 Uiso 1 1 calc R U . E 5
H28F H 1.0380 0.6187 0.4122 0.156 Uiso 1 1 calc R U . E 5
H28G H 1.0004 0.6084 0.3977 0.156 Uiso 1 1 calc R U . E 5
C287 C 0.98684(17) 0.63404(7) 0.41582(12) 0.086(3) Uani 1 1 d DG U . E 5
C288 C 0.99263(16) 0.64890(8) 0.43406(10) 0.088(3) Uani 1 1 d DG U . E 5
C289 C 0.96519(18) 0.66193(7) 0.42713(12) 0.088(3) Uani 1 1 d DG U . E 5
N60 N 0.94245(16) 0.65512(8) 0.40462(13) 0.090(3) Uani 1 1 d DG U . E 5
N59 N 0.95583(18) 0.63789(8) 0.39763(12) 0.083(3) Uani 1 1 d DG U . E 5
C290 C 0.9591(3) 0.68088(11) 0.4409(2) 0.132(5) Uani 1 1 d D U . E 5
H29A H 0.9708 0.6904 0.4278 0.198 Uiso 1 1 calc R U . E 5
H29B H 0.9719 0.6813 0.4608 0.198 Uiso 1 1 calc R U . E 5
H29C H 0.9307 0.6833 0.4432 0.198 Uiso 1 1 calc R U . E 5
Cu31 Cu 0.10689(5) 0.46468(2) 0.29095(3) 0.0625(4) Uani 1 1 d . . . . .
Cu32 Cu 0.04307(5) 0.46780(2) 0.34343(3) 0.0682(4) Uani 1 1 d . . . . .
Cu33 Cu 0.06072(4) 0.50313(2) 0.30074(3) 0.0585(4) Uani 1 1 d . . . . .
Cu34 Cu 0.45712(4) 0.69799(2) 0.65605(3) 0.0519(3) Uani 1 1 d . . . . .
Cu35 Cu 0.39462(4) 0.70277(2) 0.70894(2) 0.0475(3) Uani 1 1 d . . . . .
Cu36 Cu 0.43953(4) 0.66335(2) 0.69978(3) 0.0535(3) Uani 1 1 d . . . . .
Cu37 Cu 1.10673(4) 0.63118(2) 0.70862(3) 0.0605(4) Uani 1 1 d . . . . .
Cu38 Cu 1.04134(4) 0.63440(2) 0.65699(3) 0.0645(4) Uani 1 1 d . . . . .
Cu39 Cu 1.06028(4) 0.66974(2) 0.69938(3) 0.0571(4) Uani 1 1 d . . . . .
S16 S 0.10035(11) 0.39298(4) 0.34660(8) 0.0945(10) Uani 1 1 d . . . . .
S17 S 0.0000 0.34737(5) 0.2500 0.0699(9) Uani 1 2 d S T P . .
S18 S 0.40391(8) 0.77362(3) 0.65079(6) 0.0647(6) Uani 1 1 d . . . . .
S19 S 0.5000 0.81900(4) 0.7500 0.0667(9) Uani 1 2 d S T P . .
S20 S 1.09823(12) 0.55951(4) 0.65269(8) 0.1072(13) Uani 1 1 d . . . . .
S21 S 1.0000 0.51376(5) 0.7500 0.0734(10) Uani 1 2 d S T P . .
N61 N 0.0949(3) 0.44386(9) 0.31415(17) 0.064(2) Uani 1 1 d . . . . .
N62 N 0.0709(3) 0.44590(11) 0.33928(19) 0.069(2) Uani 1 1 d . . . . .
N63 N 0.0122(3) 0.48852(10) 0.34710(17) 0.065(2) Uani 1 1 d . . . . .
N64 N 0.0202(2) 0.50424(9) 0.32855(16) 0.0606(19) Uani 1 1 d . . . . .
N65 N -0.1197(3) 0.48511(10) 0.23325(18) 0.072(2) Uani 1 1 d . . . . .
N66 N -0.1007(3) 0.50183(10) 0.22766(17) 0.064(2) Uani 1 1 d . . . . .
N67 N 0.4302(2) 0.72038(9) 0.65988(15) 0.0532(17) Uani 1 1 d . . . . .
N68 N 0.4060(2) 0.72312(8) 0.68465(14) 0.0479(15) Uani 1 1 d . . . . .
N69 N 0.3819(2) 0.68278(9) 0.73380(15) 0.0530(17) Uani 1 1 d . . . . .
N70 N 0.3997(2) 0.66556(9) 0.72841(15) 0.0564(18) Uani 1 1 d . . . . .
N71 N 0.5116(2) 0.67690(9) 0.84664(14) 0.0495(16) Uani 1 1 d . . . . .
N72 N 0.5193(2) 0.66165(9) 0.82805(14) 0.0512(17) Uani 1 1 d . . . . .
N73 N 1.0940(2) 0.61013(9) 0.68526(15) 0.0579(19) Uani 1 1 d . . . . .
N74 N 1.0687(3) 0.61251(10) 0.66097(19) 0.068(2) Uani 1 1 d . . . . .
N75 N 1.0110(2) 0.65534(10) 0.65358(16) 0.0611(19) Uani 1 1 d . . . . .
N76 N 1.0190(2) 0.67095(9) 0.67157(16) 0.0601(19) Uani 1 1 d . . . . .
N77 N 0.8805(3) 0.65162(11) 0.76775(17) 0.074(2) Uani 1 1 d . . . . .
N78 N 0.9000(3) 0.66841(10) 0.77197(17) 0.067(2) Uani 1 1 d . . . . .
C291 C 0.1358(4) 0.41923(16) 0.2901(2) 0.098(4) Uani 1 1 d . . . . .
H29D H 0.1351 0.4056 0.2891 0.147 Uiso 1 1 calc R U . . .
H29E H 0.1627 0.4234 0.2951 0.147 Uiso 1 1 calc R U . . .
H29F H 0.1281 0.4245 0.2705 0.147 Uiso 1 1 calc R U . . .
C292 C 0.1078(3) 0.42580(14) 0.3138(2) 0.070(3) Uani 1 1 d . . . . .
C293 C 0.0933(3) 0.41633(14) 0.3376(2) 0.076(3) Uani 1 1 d . . . . .
C294 C 0.0697(4) 0.42944(16) 0.3543(3) 0.081(3) Uani 1 1 d . . . . .
C295 C 0.0493(6) 0.4278(2) 0.3853(4) 0.167(9) Uani 1 1 d . . . . .
H29G H 0.0336 0.4163 0.3860 0.251 Uiso 1 1 calc R U . . .
H29H H 0.0320 0.4386 0.3884 0.251 Uiso 1 1 calc R U . . .
H29I H 0.0695 0.4275 0.4012 0.251 Uiso 1 1 calc R U . . .
C296 C 0.0708(3) 0.38173(13) 0.3187(2) 0.073(3) Uani 1 1 d . . . . .
C297 C 0.0362(3) 0.38946(14) 0.3065(2) 0.081(3) Uani 1 1 d . . . . .
H297 H 0.0273 0.4013 0.3133 0.098 Uiso 1 1 calc R U . . .
C298 C 0.0149(3) 0.38008(14) 0.2846(2) 0.076(3) Uani 1 1 d . . . . .
H298 H -0.0079 0.3858 0.2760 0.091 Uiso 1 1 calc R U . . .
C299 C 0.0267(3) 0.36210(13) 0.2750(2) 0.067(2) Uani 1 1 d . . . . .
C300 C 0.0588(3) 0.35416(12) 0.2899(2) 0.067(3) Uani 1 1 d . . . . .
H300 H 0.0656 0.3416 0.2853 0.081 Uiso 1 1 calc R U . . .
C301 C 0.0806(3) 0.36325(12) 0.3104(2) 0.066(3) Uani 1 1 d . . . . .
H301 H 0.1028 0.3573 0.3194 0.079 Uiso 1 1 calc R U . . .
C302 C -0.0357(3) 0.47905(13) 0.3858(2) 0.080(3) Uani 1 1 d . . . . .
H30C H -0.0155 0.4695 0.3895 0.120 Uiso 1 1 calc R U . . .
H30D H -0.0598 0.4731 0.3781 0.120 Uiso 1 1 calc R U . . .
H30E H -0.0418 0.4855 0.4048 0.120 Uiso 1 1 calc R U . . .
C303 C -0.0207(3) 0.49274(13) 0.3634(2) 0.065(2) Uani 1 1 d . . . . .
C304 C -0.0343(3) 0.51017(12) 0.3562(2) 0.062(2) Uani 1 1 d . . . . .
C305 C -0.0081(3) 0.51714(12) 0.33427(19) 0.060(2) Uani 1 1 d . . . . .
C306 C -0.0077(3) 0.53525(12) 0.3182(2) 0.074(3) Uani 1 1 d . . . . .
H30F H -0.0216 0.5447 0.3303 0.111 Uiso 1 1 calc R U . . .
H30G H -0.0210 0.5339 0.2986 0.111 Uiso 1 1 calc R U . . .
H30H H 0.0198 0.5392 0.3150 0.111 Uiso 1 1 calc R U . . .
C307 C -0.0693(3) 0.51999(13) 0.3712(2) 0.070(3) Uani 1 1 d . . . . .
H30A H -0.0674 0.5184 0.3933 0.084 Uiso 1 1 calc R U . . .
H30B H -0.0679 0.5335 0.3667 0.084 Uiso 1 1 calc R U . . .
C308 C -0.1087(3) 0.51256(12) 0.3605(2) 0.064(2) Uani 1 1 d . . . . .
C309 C -0.1323(4) 0.50139(14) 0.3790(2) 0.078(3) Uani 1 1 d . . . . .
H309 H -0.1238 0.4983 0.3988 0.093 Uiso 1 1 calc R U . . .
C310 C -0.1678(4) 0.49494(16) 0.3685(3) 0.088(3) Uani 1 1 d . . . . .
H310 H -0.1836 0.4875 0.3815 0.106 Uiso 1 1 calc R U . . .
C311 C -0.1816(4) 0.49866(15) 0.3405(3) 0.080(3) Uani 1 1 d . . . . .
H311 H -0.2064 0.4939 0.3340 0.097 Uiso 1 1 calc R U . . .
C312 C -0.1578(4) 0.50986(14) 0.3212(2) 0.072(3) Uani 1 1 d . . . . .
C313 C -0.1216(4) 0.51657(13) 0.3312(2) 0.070(3) Uani 1 1 d . . . . .
H313 H -0.1055 0.5239 0.3182 0.084 Uiso 1 1 calc R U . . .
C314 C -0.1707(4) 0.51434(16) 0.2893(2) 0.083(3) Uani 1 1 d . . . . .
H31A H -0.1710 0.5281 0.2868 0.099 Uiso 1 1 calc R U . . .
H31B H -0.1981 0.5098 0.2865 0.099 Uiso 1 1 calc R U . . .
C315 C -0.1712(4) 0.47175(17) 0.2653(3) 0.106(4) Uani 1 1 d . . . . .
H31C H -0.1989 0.4757 0.2657 0.159 Uiso 1 1 calc R U . . .
H31D H -0.1630 0.4679 0.2856 0.159 Uiso 1 1 calc R U . . .
H31E H -0.1682 0.4612 0.2514 0.159 Uiso 1 1 calc R U . . .
C316 C -0.1461(4) 0.48737(15) 0.2550(2) 0.075(3) Uani 1 1 d . . . . .
C317 C -0.1449(3) 0.50599(15) 0.2644(2) 0.073(3) Uani 1 1 d . . . . .
C318 C -0.1149(3) 0.51446(12) 0.2474(2) 0.068(3) Uani 1 1 d . . . . .
C319 C -0.0973(4) 0.53326(13) 0.2497(2) 0.088(4) Uani 1 1 d . . . . .
H31F H -0.1137 0.5411 0.2629 0.132 Uiso 1 1 calc R U . . .
H31G H -0.0958 0.5389 0.2296 0.132 Uiso 1 1 calc R U . . .
H31H H -0.0706 0.5323 0.2582 0.132 Uiso 1 1 calc R U . . .
C320 C 0.4532(5) 0.73736(19) 0.6140(3) 0.119(6) Uani 1 1 d . . . . .
H32A H 0.4598 0.7504 0.6092 0.178 Uiso 1 1 calc R U . . .
H32B H 0.4357 0.7323 0.5983 0.178 Uiso 1 1 calc R U . . .
H32C H 0.4775 0.7299 0.6148 0.178 Uiso 1 1 calc R U . . .
C321 C 0.4324(3) 0.73656(12) 0.6445(2) 0.061(2) Uani 1 1 d . . . . .
C322 C 0.4099(3) 0.75031(11) 0.66041(19) 0.055(2) Uani 1 1 d . . . . .
C323 C 0.3937(3) 0.74089(10) 0.68500(17) 0.0482(19) Uani 1 1 d . . . . .
C324 C 0.3666(3) 0.74867(13) 0.7077(2) 0.072(3) Uani 1 1 d . . . . .
H32D H 0.3735 0.7618 0.7116 0.108 Uiso 1 1 calc R U . . .
H32E H 0.3689 0.7415 0.7265 0.108 Uiso 1 1 calc R U . . .
H32F H 0.3393 0.7479 0.7003 0.108 Uiso 1 1 calc R U . . .
C325 C 0.4328(3) 0.78493(11) 0.67915(19) 0.052(2) Uani 1 1 d . . . . .
C326 C 0.4221(3) 0.80323(11) 0.68756(18) 0.054(2) Uani 1 1 d . . . . .
H326 H 0.4005 0.8092 0.6778 0.065 Uiso 1 1 calc R U . . .
C327 C 0.4422(3) 0.81249(12) 0.70951(19) 0.059(2) Uani 1 1 d . . . . .
H327 H 0.4336 0.8246 0.7154 0.071 Uiso 1 1 calc R U . . .
C328 C 0.4758(3) 0.80450(11) 0.72376(19) 0.056(2) Uani 1 1 d . . . . .
C329 C 0.4869(3) 0.78709(11) 0.71417(19) 0.053(2) Uani 1 1 d . . . . .
H329 H 0.5101 0.7817 0.7226 0.063 Uiso 1 1 calc R U . . .
C330 C 0.4664(3) 0.77726(11) 0.6932(2) 0.055(2) Uani 1 1 d . . . . .
H330 H 0.4748 0.7650 0.6880 0.066 Uiso 1 1 calc R U . . .
C331 C 0.3309(3) 0.69686(12) 0.7663(2) 0.066(2) Uani 1 1 d . . . . .
H33C H 0.3030 0.6932 0.7673 0.099 Uiso 1 1 calc R U . . .
H33D H 0.3339 0.7073 0.7522 0.099 Uiso 1 1 calc R U . . .
H33E H 0.3399 0.7007 0.7864 0.099 Uiso 1 1 calc R U . . .
C332 C 0.3548(3) 0.68088(12) 0.75582(19) 0.057(2) Uani 1 1 d . . . . .
C333 C 0.3546(3) 0.66207(11) 0.7648(2) 0.060(2) Uani 1 1 d . . . . .
C334 C 0.3837(3) 0.65298(11) 0.74779(19) 0.059(2) Uani 1 1 d . . . . .
C335 C 0.3982(3) 0.63367(12) 0.7496(2) 0.066(3) Uani 1 1 d . . . . .
H33F H 0.3806 0.6263 0.7626 0.099 Uiso 1 1 calc R U . . .
H33G H 0.4250 0.6336 0.7581 0.099 Uiso 1 1 calc R U . . .
H33H H 0.3988 0.6282 0.7294 0.099 Uiso 1 1 calc R U . . .
C336 C 0.3278(3) 0.65418(12) 0.78986(19) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.3008 0.6594 0.7872 0.074 Uiso 1 1 calc R U . . .
H33B H 0.3260 0.6405 0.7873 0.074 Uiso 1 1 calc R U . . .
C337 C 0.3411(3) 0.65822(12) 0.8211(2) 0.057(2) Uani 1 1 d . . . . .
C338 C 0.3183(3) 0.66956(13) 0.8411(2) 0.069(3) Uani 1 1 d . . . . .
H338 H 0.2936 0.6746 0.8349 0.083 Uiso 1 1 calc R U . . .
C339 C 0.3329(3) 0.67299(14) 0.8694(2) 0.073(3) Uani 1 1 d . . . . .
H339 H 0.3186 0.6810 0.8826 0.087 Uiso 1 1 calc R U . . .
C340 C 0.3682(3) 0.66498(13) 0.8790(2) 0.069(3) Uani 1 1 d . . . . .
H340 H 0.3768 0.6670 0.8992 0.083 Uiso 1 1 calc R U . . .
C341 C 0.3914(3) 0.65395(11) 0.85974(18) 0.060(2) Uani 1 1 d . . . . .
C342 C 0.3765(3) 0.65099(11) 0.83053(19) 0.057(2) Uani 1 1 d . . . . .
H342 H 0.3916 0.6437 0.8168 0.068 Uiso 1 1 calc R U . . .
C343 C 0.4299(3) 0.64582(11) 0.86991(19) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.4304 0.6323 0.8649 0.071 Uiso 1 1 calc R U . . .
H34B H 0.4319 0.6470 0.8921 0.071 Uiso 1 1 calc R U . . .
C344 C 0.4640(3) 0.68658(10) 0.88600(18) 0.055(2) Uani 1 1 d . . . . .
H34C H 0.4574 0.6801 0.9048 0.082 Uiso 1 1 calc R U . . .
H34D H 0.4401 0.6926 0.8779 0.082 Uiso 1 1 calc R U . . .
H34E H 0.4842 0.6961 0.8900 0.082 Uiso 1 1 calc R U . . .
C345 C 0.4795(3) 0.67284(11) 0.86367(19) 0.054(2) Uani 1 1 d . . . . .
C346 C 0.4650(3) 0.65520(11) 0.85553(18) 0.054(2) Uani 1 1 d . . . . .
C347 C 0.4913(3) 0.64893(11) 0.83362(17) 0.055(2) Uani 1 1 d . . . . .
C348 C 0.4914(3) 0.63069(11) 0.8162(2) 0.065(3) Uani 1 1 d . . . . .
H34F H 0.4732 0.6219 0.8258 0.098 Uiso 1 1 calc R U . . .
H34G H 0.5182 0.6254 0.8162 0.098 Uiso 1 1 calc R U . . .
H34H H 0.4829 0.6330 0.7954 0.098 Uiso 1 1 calc R U . . .
C349 C 1.1359(4) 0.58605(17) 0.7083(3) 0.098(4) Uani 1 1 d . . . . .
H34I H 1.1414 0.5728 0.7051 0.147 Uiso 1 1 calc R U . . .
H34J H 1.1249 0.5879 0.7286 0.147 Uiso 1 1 calc R U . . .
H34K H 1.1605 0.5932 0.7063 0.147 Uiso 1 1 calc R U . . .
C350 C 1.1075(3) 0.59251(14) 0.6859(2) 0.072(3) Uani 1 1 d . . . . .
C351 C 1.0912(4) 0.58278(14) 0.6617(2) 0.077(3) Uani 1 1 d . . . . .
C352 C 1.0675(4) 0.59579(15) 0.6461(3) 0.091(4) Uani 1 1 d . . . . .
C353 C 1.0451(6) 0.5938(3) 0.6164(5) 0.200(11) Uani 1 1 d . . . . .
H35C H 1.0342 0.5811 0.6149 0.300 Uiso 1 1 calc R U . . .
H35D H 1.0632 0.5960 0.5995 0.300 Uiso 1 1 calc R U . . .
H35E H 1.0235 0.6029 0.6157 0.300 Uiso 1 1 calc R U . . .
C354 C 1.0692(4) 0.54814(14) 0.6806(3) 0.083(3) Uani 1 1 d . . . . .
C355 C 1.0350(4) 0.55595(14) 0.6936(3) 0.086(4) Uani 1 1 d . . . . .
H355 H 1.0264 0.5680 0.6876 0.104 Uiso 1 1 calc R U . . .
C356 C 1.0138(3) 0.54626(13) 0.7152(2) 0.073(3) Uani 1 1 d . . . . .
H356 H 0.9906 0.5517 0.7235 0.087 Uiso 1 1 calc R U . . .
C357 C 1.0264(3) 0.52832(12) 0.7250(2) 0.065(2) Uani 1 1 d . . . . .
C358 C 1.0584(3) 0.52024(13) 0.7097(2) 0.074(3) Uani 1 1 d . . . . .
H358 H 1.0654 0.5077 0.7141 0.089 Uiso 1 1 calc R U . . .
C359 C 1.0798(3) 0.52981(12) 0.6888(2) 0.072(3) Uani 1 1 d . . . . .
H359 H 1.1021 0.5241 0.6797 0.086 Uiso 1 1 calc R U . . .
C360 C 0.9621(3) 0.64578(13) 0.6151(2) 0.073(3) Uani 1 1 d . . . . .
H36F H 0.9823 0.6364 0.6103 0.110 Uiso 1 1 calc R U . . .
H36G H 0.9540 0.6522 0.5966 0.110 Uiso 1 1 calc R U . . .
H36H H 0.9390 0.6396 0.6242 0.110 Uiso 1 1 calc R U . . .
C361 C 0.9786(3) 0.65956(13) 0.63683(19) 0.061(2) Uani 1 1 d . . . . .
C362 C 0.9653(3) 0.67702(13) 0.6439(2) 0.065(2) Uani 1 1 d . . . . .
C363 C 0.9912(3) 0.68407(12) 0.66555(18) 0.058(2) Uani 1 1 d . . . . .
C364 C 0.9922(3) 0.70249(13) 0.6819(2) 0.077(3) Uani 1 1 d . . . . .
H36I H 0.9774 0.7118 0.6702 0.116 Uiso 1 1 calc R U . . .
H36J H 1.0197 0.7066 0.6842 0.116 Uiso 1 1 calc R U . . .
H36K H 0.9801 0.7011 0.7018 0.116 Uiso 1 1 calc R U . . .
C365 C 0.9302(3) 0.68697(14) 0.6295(2) 0.076(3) Uani 1 1 d . . . . .
H36D H 0.9317 0.7005 0.6343 0.091 Uiso 1 1 calc R U . . .
H36E H 0.9319 0.6856 0.6073 0.091 Uiso 1 1 calc R U . . .
C366 C 0.8908(3) 0.67944(12) 0.6402(2) 0.064(2) Uani 1 1 d . . . . .
C367 C 0.8660(3) 0.66832(14) 0.6211(2) 0.072(3) Uani 1 1 d . . . . .
H367 H 0.8742 0.6656 0.6010 0.086 Uiso 1 1 calc R U . . .
C368 C 0.8300(4) 0.66150(16) 0.6316(2) 0.079(3) Uani 1 1 d . . . . .
H368 H 0.8139 0.6540 0.6188 0.094 Uiso 1 1 calc R U . . .
C369 C 0.8180(3) 0.66540(16) 0.6595(3) 0.079(3) Uani 1 1 d . . . . .
H369 H 0.7933 0.6607 0.6664 0.095 Uiso 1 1 calc R U . . .
C370 C 0.8412(3) 0.67646(14) 0.6792(2) 0.069(3) Uani 1 1 d . . . . .
C371 C 0.8780(4) 0.68281(13) 0.6693(2) 0.071(3) Uani 1 1 d . . . . .
H371 H 0.8945 0.6895 0.6828 0.085 Uiso 1 1 calc R U . . .
C372 C 0.8288(3) 0.68086(15) 0.7109(2) 0.078(3) Uani 1 1 d . . . . .
H37A H 0.8014 0.6763 0.7138 0.094 Uiso 1 1 calc R U . . .
H37B H 0.8285 0.6946 0.7133 0.094 Uiso 1 1 calc R U . . .
C373 C 0.8278(4) 0.63761(16) 0.7357(3) 0.092(4) Uani 1 1 d . . . . .
H37C H 0.8019 0.6423 0.7293 0.138 Uiso 1 1 calc R U . . .
H37D H 0.8242 0.6288 0.7524 0.138 Uiso 1 1 calc R U . . .
H37E H 0.8408 0.6313 0.7188 0.138 Uiso 1 1 calc R U . . .
C374 C 0.8532(4) 0.65371(17) 0.7461(2) 0.084(3) Uani 1 1 d . . . . .
C375 C 0.8550(3) 0.67251(15) 0.7359(2) 0.072(3) Uani 1 1 d . . . . .
C376 C 0.8850(4) 0.68066(14) 0.7523(2) 0.072(3) Uani 1 1 d . . . . .
C377 C 0.9024(4) 0.70006(13) 0.7505(2) 0.083(3) Uani 1 1 d . . . . .
H37F H 0.8869 0.7076 0.7363 0.125 Uiso 1 1 calc R U . . .
H37G H 0.9299 0.6993 0.7434 0.125 Uiso 1 1 calc R U . . .
H37H H 0.9018 0.7059 0.7705 0.125 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.825(9) . ?
Cu1 N10 1.905(9) . ?
Cu2 N5 1.689(12) . ?
Cu2 N2 1.851(13) . ?
Cu3 N9 1.83(3) . ?
Cu3 N6 1.97(3) . ?
Cu4 N12 1.792(8) . ?
Cu4 N3 1.826(9) . ?
Cu5 N4 1.850(9) . ?
Cu5 N7 1.860(9) . ?
Cu6 N11 1.858(18) . ?
Cu6 N8 1.975(18) . ?
S1 C6 1.782(9) . ?
S1 C3 1.789(10) . ?
S2 C9 1.775(14) . ?
S2 C12 1.868(16) . ?
S3 C15 1.780(10) . ?
S3 C20 1.838(10) . ?
C1 C2 1.501(6) . ?
C2 C3 1.3500 . ?
C2 N1 1.3500 . ?
C3 C4 1.3500 . ?
C4 N2 1.3500 . ?
C4 C5 1.504(6) . ?
N2 N1 1.3500 . ?
C6 C11 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C18 C19 1.495(6) . ?
C19 N3 1.3500 . ?
C19 C20 1.3500 . ?
C20 C21 1.3500 . ?
C21 N4 1.3500 . ?
C21 C22 1.499(6) . ?
N4 N3 1.3500 . ?
C23 C24 1.501(6) . ?
C24 C25 1.3500 . ?
C24 N5 1.3500 . ?
C25 C26 1.3500 . ?
C25 C28 1.505(6) . ?
C26 N6 1.3500 . ?
C26 C27 1.503(6) . ?
N6 N5 1.3500 . ?
C28 C29 1.501(6) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 C35 1.498(6) . ?
C35 C38 1.509(6) . ?
C36 C37 1.496(6) . ?
C37 C38 1.3500 . ?
C37 N7 1.3500 . ?
C38 C39 1.3500 . ?
C39 N8 1.3500 . ?
C39 C40 1.497(6) . ?
N8 N7 1.3500 . ?
C41 C42 1.498(6) . ?
C42 N9 1.3500 . ?
C42 C43 1.3500 . ?
C43 C44 1.3500 . ?
C43 C46 1.505(6) . ?
C44 N10 1.3500 . ?
C44 C45 1.503(6) . ?
N10 N9 1.3500 . ?
C46 C47 1.494(6) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 C53 1.497(6) . ?
C53 C56 1.502(6) . ?
C54 C55 1.502(6) . ?
C55 C56 1.3500 . ?
C55 N11 1.3500 . ?
C56 C57 1.3500 . ?
C57 N12 1.3500 . ?
C57 C58 1.501(6) . ?
N12 N11 1.3500 . ?
Cu7 N13 1.796(9) . ?
Cu7 N22 1.842(8) . ?
Cu8 N14 1.817(12) . ?
Cu8 N17 1.986(11) . ?
Cu9 N18 1.80(3) . ?
Cu9 N21 1.87(3) . ?
Cu10 N24 1.778(8) . ?
Cu10 N15 1.881(9) . ?
Cu11 N16 1.821(9) . ?
Cu11 N19 1.933(9) . ?
Cu12 N20 1.787(19) . ?
Cu12 N23 1.837(18) . ?
S4 C64 1.779(9) . ?
S4 C61 1.859(10) . ?
S5 C70 1.686(18) . ?
S5 C67 1.757(14) . ?
S6 C73 1.793(10) . ?
S6 C78 1.794(10) . ?
C59 C60 1.501(6) . ?
C60 C61 1.3500 . ?
C60 N13 1.3500 . ?
C61 C62 1.3500 . ?
C62 N14 1.3500 . ?
C62 C63 1.500(6) . ?
N14 N13 1.3500 . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C76 C77 1.498(6) . ?
C77 N15 1.3500 . ?
C77 C78 1.3500 . ?
C78 C79 1.3500 . ?
C79 N16 1.3500 . ?
C79 C80 1.502(6) . ?
N16 N15 1.3500 . ?
C81 C82 1.501(6) . ?
C82 C83 1.3500 . ?
C82 N17 1.3500 . ?
C83 C84 1.3500 . ?
C83 C86 1.505(6) . ?
C84 N18 1.3500 . ?
C84 C85 1.500(6) . ?
N18 N17 1.3500 . ?
C86 C87 1.498(6) . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C91 C93 1.502(6) . ?
C93 C96 1.515(6) . ?
C94 C95 1.500(6) . ?
C95 C96 1.3500 . ?
C95 N19 1.3500 . ?
C96 C97 1.3500 . ?
C97 N20 1.3500 . ?
C97 C98 1.497(6) . ?
N20 N19 1.3500 . ?
C99 C100 1.503(6) . ?
C100 N21 1.3500 . ?
C100 C101 1.3500 . ?
C101 C102 1.3500 . ?
C101 C104 1.511(6) . ?
C102 N22 1.3500 . ?
C102 C103 1.499(6) . ?
N22 N21 1.3500 . ?
C104 C105 1.499(6) . ?
C105 C106 1.3900 . ?
C105 C110 1.3900 . ?
C106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C109 C111 1.495(6) . ?
C111 C114 1.503(6) . ?
C112 C113 1.498(6) . ?
C113 C114 1.3500 . ?
C113 N23 1.3500 . ?
C114 C115 1.3500 . ?
C115 N24 1.3500 . ?
C115 C116 1.498(6) . ?
N24 N23 1.3500 . ?
Cu13 N25 1.829(8) . ?
Cu13 N34 1.889(7) . ?
Cu14 N26 1.846(11) . ?
Cu14 N29 1.855(11) . ?
Cu15 N33 1.675(12) . ?
Cu15 N30 2.028(11) . ?
Cu16 N36 1.816(7) . ?
Cu16 N27 1.871(8) . ?
Cu17 N28 1.833(8) . ?
Cu17 N31 1.862(7) . ?
Cu18 N35 1.820(8) . ?
Cu18 N32 1.939(9) . ?
S7 C122 1.769(9) . ?
S7 C119 1.776(8) . ?
S8 C128 1.804(18) . ?
S8 C125 1.862(14) . ?
S9 C131 1.771(9) . ?
S9 C136 1.829(8) . ?
C117 C118 1.500(6) . ?
C118 C119 1.3500 . ?
C118 N25 1.3500 . ?
C119 C120 1.3500 . ?
C120 N26 1.3500 . ?
C120 C121 1.492(6) . ?
N26 N25 1.3500 . ?
C122 C123 1.3900 . ?
C122 C127 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C126 C127 1.3900 . ?
C128 C129 1.3900 . ?
C128 C133 1.3900 . ?
C129 C130 1.3900 . ?
C130 C131 1.3900 . ?
C131 C132 1.3900 . ?
C132 C133 1.3900 . ?
C134 C135 1.503(6) . ?
C135 N27 1.3500 . ?
C135 C136 1.3500 . ?
C136 C137 1.3500 . ?
C137 N28 1.3500 . ?
C137 C138 1.501(6) . ?
N28 N27 1.3500 . ?
C139 C140 1.494(6) . ?
C140 C141 1.3500 . ?
C140 N29 1.3500 . ?
C141 C142 1.3500 . ?
C141 C144 1.524(6) . ?
C142 N30 1.3500 . ?
C142 C143 1.497(6) . ?
N30 N29 1.3500 . ?
C144 C145 1.510(6) . ?
C145 C146 1.3900 . ?
C145 C150 1.3900 . ?
C146 C147 1.3900 . ?
C147 C148 1.3900 . ?
C148 C149 1.3900 . ?
C149 C150 1.3900 . ?
C149 C151 1.502(6) . ?
C151 C154 1.511(6) . ?
C152 C153 1.502(6) . ?
C153 N31 1.3500 . ?
C153 C154 1.3500 . ?
C154 C155 1.3500 . ?
C155 N32 1.3500 . ?
C155 C156 1.505(6) . ?
N32 N31 1.3500 . ?
C157 C158 1.500(6) . ?
C158 C159 1.3500 . ?
C158 N33 1.3500 . ?
C159 C160 1.3500 . ?
C159 C162 1.503(6) . ?
C160 N34 1.3500 . ?
C160 C161 1.496(6) . ?
N34 N33 1.3500 . ?
C162 C163 1.507(6) . ?
C163 C164 1.3900 . ?
C163 C168 1.3900 . ?
C164 C165 1.3900 . ?
C165 C166 1.3900 . ?
C166 C167 1.3900 . ?
C167 C168 1.3900 . ?
C167 C169 1.502(6) . ?
C169 C172 1.502(6) . ?
C170 C171 1.502(6) . ?
C171 N35 1.3500 . ?
C171 C172 1.3500 . ?
C172 C173 1.3500 . ?
C173 N36 1.3500 . ?
C173 C174 1.498(6) . ?
N36 N35 1.3500 . ?
Cu19 N37 1.810(8) . ?
Cu19 N46 1.853(7) . ?
Cu20 N38 1.846(10) . ?
Cu20 N43 1.886(10) . ?
Cu20 Cu21 3.042(17) . ?
Cu21 N44 1.705(11) . ?
Cu21 N45 2.068(10) . ?
Cu22 N48 1.817(7) . ?
Cu22 N39 1.891(8) . ?
Cu22 Cu23 2.592(4) 13_666 ?
Cu23 N40 1.821(7) . ?
Cu23 N41 1.836(7) . ?
Cu23 Cu22 2.592(4) 13_666 ?
Cu24 N42 1.813(9) . ?
Cu24 N47 1.898(8) . ?
S10 C180 1.788(9) . ?
S10 C177 1.838(9) . ?
S11 C183 1.708(13) . ?
S11 C186 1.747(19) . ?
S12 C189 1.782(9) . ?
S12 C194 1.801(8) . ?
C175 C176 1.504(6) . ?
C176 N37 1.3500 . ?
C176 C177 1.3500 . ?
C177 C178 1.3500 . ?
C178 N38 1.3500 . ?
C178 C179 1.497(6) . ?
N38 N37 1.3500 . ?
C180 C181 1.3900 . ?
C180 C185 1.3900 . ?
C181 C182 1.3900 . ?
C182 C183 1.3900 . ?
C183 C184 1.3900 . ?
C184 C185 1.3900 . ?
C186 C187 1.3900 . ?
C186 C191 1.3900 . ?
C187 C188 1.3900 . ?
C188 C189 1.3900 . ?
C189 C190 1.3900 . ?
C190 C191 1.3900 . ?
C192 C193 1.495(6) . ?
C193 N39 1.3500 . ?
C193 C194 1.3500 . ?
C194 C195 1.3500 . ?
C195 N40 1.3500 . ?
C195 C196 1.502(6) . ?
N40 N39 1.3500 . ?
C197 C198 1.505(6) . ?
C198 N41 1.3500 . ?
C198 C199 1.3500 . ?
C199 C200 1.3500 . ?
C199 C202 1.507(6) . ?
C200 N42 1.3500 . ?
C200 C201 1.499(6) . ?
N42 N41 1.3500 . ?
C202 C203 1.504(6) . ?
C203 C204 1.3900 . ?
C203 C208 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C206 C207 1.3900 . ?
C207 C208 1.3900 . ?
C207 C209 1.503(6) . ?
C209 C212 1.505(6) . ?
C210 C211 1.493(6) . ?
C211 N43 1.3500 . ?
C211 C212 1.3500 . ?
C212 C213 1.3500 . ?
C213 N44 1.3500 . ?
C213 C214 1.499(6) . ?
N44 N43 1.3500 . ?
C215 C216 1.496(6) . ?
C216 C217 1.3500 . ?
C216 N45 1.3500 . ?
C217 C218 1.3500 . ?
C217 C220 1.513(6) . ?
C218 N46 1.3500 . ?
C218 C219 1.496(6) . ?
N46 N45 1.3500 . ?
C220 C221 1.508(6) . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C223 C224 1.3900 . ?
C224 C225 1.3900 . ?
C225 C226 1.3900 . ?
C225 C227 1.488(6) . ?
C227 C230 1.503(6) . ?
C228 C229 1.501(6) . ?
C229 N47 1.3500 . ?
C229 C230 1.3500 . ?
C230 C231 1.3500 . ?
C231 N48 1.3500 . ?
C231 C232 1.499(6) . ?
N48 N47 1.3500 . ?
Cu25 N58 1.819(4) . ?
Cu25 N49 1.830(5) . ?
Cu26 N53 1.865(5) . ?
Cu26 N50 1.893(6) . ?
Cu27 N57 1.861(4) . ?
Cu27 N54 1.867(4) . ?
Cu28 N60 1.844(6) . ?
Cu28 N51 1.867(6) . ?
Cu29 N52 1.823(5) . ?
Cu29 N55 1.831(4) . ?
Cu30 N59 1.836(5) . ?
Cu30 N56 1.880(4) . ?
S13 C238 1.783(5) . ?
S13 C235 1.815(6) . ?
S14 C244 1.741(5) . ?
S14 C241 1.751(5) . ?
S15 C247 1.790(5) . ?
S15 C252 1.825(6) . ?
C233 C234 1.504(6) . ?
C234 C235 1.3500 . ?
C234 N49 1.3500 . ?
C235 C236 1.3500 . ?
C236 N50 1.3500 . ?
C236 C237 1.503(6) . ?
N50 N49 1.3500 . ?
C238 C239 1.3900 . ?
C238 C243 1.3900 . ?
C239 C240 1.3900 . ?
C240 C241 1.3900 . ?
C241 C242 1.3900 . ?
C242 C243 1.3900 . ?
C244 C245 1.3900 . ?
C244 C249 1.3900 . ?
C245 C246 1.3900 . ?
C246 C247 1.3900 . ?
C247 C248 1.3900 . ?
C248 C249 1.3900 . ?
C250 C251 1.492(6) . ?
C251 N51 1.3500 . ?
C251 C252 1.3500 . ?
C252 C253 1.3500 . ?
C253 N52 1.3500 . ?
C253 C254 1.504(6) . ?
N52 N51 1.3500 . ?
C255 C256 1.496(6) . ?
C256 C257 1.3500 . ?
C256 N53 1.3500 . ?
C257 C258 1.3500 . ?
C257 C260 1.517(5) . ?
C258 N54 1.3500 . ?
C258 C259 1.501(6) . ?
N54 N53 1.3500 . ?
C260 C261 1.504(5) . ?
C261 C262 1.3900 . ?
C261 C266 1.3900 . ?
C262 C263 1.3900 . ?
C263 C264 1.3900 . ?
C264 C265 1.3900 . ?
C265 C266 1.3900 . ?
C265 C267 1.505(5) . ?
C267 C270 1.512(5) . ?
C268 C269 1.495(6) . ?
C269 N55 1.3500 . ?
C269 C270 1.3500 . ?
C270 C271 1.3500 . ?
C271 N56 1.3500 . ?
C271 C272 1.493(6) . ?
N56 N55 1.3500 . ?
C273 C274 1.503(6) . ?
C274 C275 1.3500 . ?
C274 N57 1.3500 . ?
C275 C276 1.3500 . ?
C275 C278 1.501(5) . ?
C276 N58 1.3500 . ?
C276 C277 1.500(5) . ?
N58 N57 1.3500 . ?
C278 C279 1.484(5) . ?
C279 C280 1.3900 . ?
C279 C284 1.3900 . ?
C280 C281 1.3900 . ?
C281 C282 1.3900 . ?
C282 C283 1.3900 . ?
C283 C284 1.3900 . ?
C283 C285 1.495(5) . ?
C285 C288 1.498(5) . ?
C286 C287 1.507(6) . ?
C287 C288 1.3500 . ?
C287 N59 1.3500 . ?
C288 C289 1.3500 . ?
C289 N60 1.3500 . ?
C289 C290 1.502(6) . ?
N60 N59 1.3500 . ?
Cu31 N61 1.855(7) . ?
Cu31 N65 1.864(7) 3 ?
Cu32 N63 1.821(8) . ?
Cu32 N62 1.838(8) . ?
Cu33 N64 1.844(8) . ?
Cu33 N66 1.847(8) 3 ?
Cu34 N71 1.846(7) 3_656 ?
Cu34 N67 1.851(7) . ?
Cu35 N68 1.851(6) . ?
Cu35 N69 1.856(6) . ?
Cu36 N70 1.855(8) . ?
Cu36 N72 1.862(7) 3_656 ?
Cu37 N77 1.850(7) 3_756 ?
Cu37 N73 1.878(7) . ?
Cu38 N75 1.822(8) . ?
Cu38 N74 1.828(8) . ?
Cu39 N78 1.849(8) 3_756 ?
Cu39 N76 1.863(8) . ?
S16 C293 1.734(10) . ?
S16 C296 1.780(11) . ?
S17 C299 1.776(10) . ?
S17 C299 1.776(10) 3 ?
S18 C322 1.734(8) . ?
S18 C325 1.785(9) . ?
S19 C328 1.760(9) 3_656 ?
S19 C328 1.760(9) . ?
S20 C351 1.730(10) . ?
S20 C354 1.776(12) . ?
S21 C357 1.763(10) . ?
S21 C357 1.763(10) 3_756 ?
N61 C292 1.364(11) . ?
N61 N62 1.385(11) . ?
N62 C294 1.355(11) . ?
N63 C303 1.357(12) . ?
N63 N64 1.419(9) . ?
N64 C305 1.353(11) . ?
N65 C316 1.323(12) . ?
N65 N66 1.381(10) . ?
N65 Cu31 1.864(7) 3 ?
N66 C318 1.348(11) . ?
N66 Cu33 1.847(8) 3 ?
N67 C321 1.345(10) . ?
N67 N68 1.382(9) . ?
N68 C323 1.338(9) . ?
N69 C332 1.345(11) . ?
N69 N70 1.393(9) . ?
N70 C334 1.357(10) . ?
N71 C345 1.354(11) . ?
N71 N72 1.392(8) . ?
N71 Cu34 1.846(7) 3_656 ?
N72 C347 1.336(11) . ?
N72 Cu36 1.862(7) 3_656 ?
N73 C350 1.342(11) . ?
N73 N74 1.384(11) . ?
N74 C352 1.368(11) . ?
N75 C361 1.355(12) . ?
N75 N76 1.399(9) . ?
N76 C363 1.353(11) . ?
N77 C374 1.336(13) . ?
N77 N78 1.384(11) . ?
N77 Cu37 1.850(7) 3_756 ?
N78 C376 1.335(11) . ?
N78 Cu39 1.848(8) 3_756 ?
C291 C292 1.489(15) . ?
C292 C293 1.347(14) . ?
C293 C294 1.438(15) . ?
C294 C295 1.538(17) . ?
C296 C297 1.402(13) . ?
C296 C301 1.412(13) . ?
C297 C298 1.381(14) . ?
C298 C299 1.413(13) . ?
C299 C300 1.392(13) . ?
C300 C301 1.338(13) . ?
C302 C303 1.487(12) . ?
C303 C304 1.366(12) . ?
C304 C305 1.404(13) . ?
C304 C307 1.528(13) . ?
C305 C306 1.479(11) . ?
C307 C308 1.507(14) . ?
C308 C309 1.396(14) . ?
C308 C313 1.399(13) . ?
C309 C310 1.365(16) . ?
C310 C311 1.349(15) . ?
C311 C312 1.420(15) . ?
C312 C313 1.388(15) . ?
C312 C314 1.514(13) . ?
C314 C317 1.527(13) . ?
C315 C316 1.475(14) . ?
C316 C317 1.396(14) . ?
C317 C318 1.398(15) . ?
C318 C319 1.475(13) . ?
C320 C321 1.528(14) . ?
C321 C322 1.428(12) . ?
C322 C323 1.392(11) . ?
C323 C324 1.471(12) . ?
C325 C330 1.407(11) . ?
C325 C326 1.409(11) . ?
C326 C327 1.359(12) . ?
C327 C328 1.418(12) . ?
C328 C329 1.369(11) . ?
C329 C330 1.355(11) . ?
C331 C332 1.475(12) . ?
C332 C333 1.405(11) . ?
C333 C334 1.399(13) . ?
C333 C336 1.538(11) . ?
C334 C335 1.470(11) . ?
C336 C337 1.484(12) . ?
C337 C342 1.368(13) . ?
C337 C338 1.427(13) . ?
C338 C339 1.370(14) . ?
C339 C340 1.391(15) . ?
C340 C341 1.403(13) . ?
C341 C342 1.404(12) . ?
C341 C343 1.493(13) . ?
C343 C346 1.506(12) . ?
C344 C345 1.490(11) . ?
C345 C346 1.401(11) . ?
C346 C347 1.389(12) . ?
C347 C348 1.516(10) . ?
C349 C350 1.456(15) . ?
C350 C351 1.391(14) . ?
C351 C352 1.410(16) . ?
C352 C353 1.524(19) . ?
C354 C355 1.407(14) . ?
C354 C359 1.408(13) . ?
C355 C356 1.378(14) . ?
C356 C357 1.421(12) . ?
C357 C358 1.401(13) . ?
C358 C359 1.358(14) . ?
C360 C361 1.487(12) . ?
C361 C362 1.365(13) . ?
C362 C363 1.393(13) . ?
C362 C365 1.523(13) . ?
C363 C364 1.504(12) . ?
C365 C366 1.512(14) . ?
C366 C371 1.382(13) . ?
C366 C367 1.433(14) . ?
C367 C368 1.390(15) . ?
C368 C369 1.331(15) . ?
C369 C370 1.413(15) . ?
C370 C371 1.395(15) . ?
C370 C372 1.498(13) . ?
C372 C375 1.538(12) . ?
C373 C374 1.509(15) . ?
C374 C375 1.422(14) . ?
C375 C376 1.379(15) . ?
C376 C377 1.509(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N10 177.4(5) . . ?
N5 Cu2 N2 166.8(8) . . ?
N9 Cu3 N6 166.2(19) . . ?
N12 Cu4 N3 174.1(5) . . ?
N4 Cu5 N7 175.5(6) . . ?
N11 Cu6 N8 172.1(8) . . ?
C6 S1 C3 103.0(4) . . ?
C9 S2 C12 103.3(6) . . ?
C15 S3 C20 104.4(4) . . ?
C3 C2 N1 108.0 . . ?
C3 C2 C1 126.7(6) . . ?
N1 C2 C1 125.3(6) . . ?
C2 C3 C4 108.0 . . ?
C2 C3 S1 125.2(6) . . ?
C4 C3 S1 126.8(6) . . ?
N2 C4 C3 108.0 . . ?
N2 C4 C5 125.4(6) . . ?
C3 C4 C5 126.6(6) . . ?
C4 N2 N1 108.0 . . ?
C4 N2 Cu2 135.1(6) . . ?
N1 N2 Cu2 116.8(6) . . ?
N2 N1 C2 108.0 . . ?
N2 N1 Cu1 118.7(6) . . ?
C2 N1 Cu1 133.2(6) . . ?
C11 C6 C7 120.0 . . ?
C11 C6 S1 118.1(6) . . ?
C7 C6 S1 121.9(6) . . ?
C8 C7 C6 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 S2 124.8(8) . . ?
C10 C9 S2 115.2(8) . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C6 120.0 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 S2 128.4(7) . . ?
C17 C12 S2 111.6(7) . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 S3 117.6(7) . . ?
C14 C15 S3 122.4(7) . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C12 120.0 . . ?
N3 C19 C20 108.0 . . ?
N3 C19 C18 125.2(6) . . ?
C20 C19 C18 126.8(6) . . ?
C21 C20 C19 108.0 . . ?
C21 C20 S3 127.4(6) . . ?
C19 C20 S3 124.6(6) . . ?
C20 C21 N4 108.0 . . ?
C20 C21 C22 126.1(6) . . ?
N4 C21 C22 125.9(6) . . ?
N3 N4 C21 108.0 . . ?
N3 N4 Cu5 119.6(6) . . ?
C21 N4 Cu5 132.4(6) . . ?
C19 N3 N4 108.0 . . ?
C19 N3 Cu4 129.5(6) . . ?
N4 N3 Cu4 122.4(6) . . ?
C25 C24 N5 108.0 . . ?
C25 C24 C23 126.8(6) . . ?
N5 C24 C23 125.2(6) . . ?
C24 C25 C26 108.0 . . ?
C24 C25 C28 126.0(5) . . ?
C26 C25 C28 126.0(5) . . ?
C25 C26 N6 108.0 . . ?
C25 C26 C27 127.6(6) . . ?
N6 C26 C27 124.4(6) . . ?
N5 N6 C26 108.0 . . ?
N5 N6 Cu3 122.1(9) . . ?
C26 N6 Cu3 128.7(10) . . ?
C24 N5 N6 108.0 . . ?
C24 N5 Cu2 132.4(6) . . ?
N6 N5 Cu2 119.5(6) . . ?
C29 C28 C25 115.1(4) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C28 120.5(5) . . ?
C34 C29 C28 119.5(5) . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C35 118.4(5) . . ?
C32 C33 C35 121.6(5) . . ?
C33 C34 C29 120.0 . . ?
C33 C35 C38 112.5(5) . . ?
C38 C37 N7 108.0 . . ?
C38 C37 C36 127.7(6) . . ?
N7 C37 C36 124.3(6) . . ?
C37 C38 C39 108.0 . . ?
C37 C38 C35 125.0(5) . . ?
C39 C38 C35 127.0(5) . . ?
N8 C39 C38 108.0 . . ?
N8 C39 C40 123.9(5) . . ?
C38 C39 C40 128.1(5) . . ?
C39 N8 N7 108.0 . . ?
C39 N8 Cu6 123.6(7) . . ?
N7 N8 Cu6 128.1(7) . . ?
N8 N7 C37 108.0 . . ?
N8 N7 Cu5 109.1(6) . . ?
C37 N7 Cu5 142.8(6) . . ?
N9 C42 C43 108.0 . . ?
N9 C42 C41 125.0(6) . . ?
C43 C42 C41 127.0(6) . . ?
C44 C43 C42 108.0 . . ?
C44 C43 C46 126.0(5) . . ?
C42 C43 C46 126.0(5) . . ?
C43 C44 N10 108.0 . . ?
C43 C44 C45 127.1(6) . . ?
N10 C44 C45 124.9(6) . . ?
C44 N10 N9 108.0 . . ?
C44 N10 Cu1 128.1(6) . . ?
N9 N10 Cu1 123.6(6) . . ?
N10 N9 C42 108.0 . . ?
N10 N9 Cu3 121.1(10) . . ?
C42 N9 Cu3 130.2(11) . . ?
C47 C46 C43 121.5(5) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C46 120.5(5) . . ?
C52 C47 C46 119.5(5) . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 C53 120.6(5) . . ?
C52 C51 C53 119.4(5) . . ?
C51 C52 C47 120.0 . . ?
C51 C53 C56 125.9(6) . . ?
C56 C55 N11 108.0 . . ?
C56 C55 C54 127.2(6) . . ?
N11 C55 C54 124.8(6) . . ?
C55 C56 C57 108.0 . . ?
C55 C56 C53 126.4(5) . . ?
C57 C56 C53 125.6(5) . . ?
N12 C57 C56 108.0 . . ?
N12 C57 C58 125.7(6) . . ?
C56 C57 C58 126.3(5) . . ?
N11 N12 C57 108.0 . . ?
N11 N12 Cu4 117.7(5) . . ?
C57 N12 Cu4 131.5(5) . . ?
N12 N11 C55 108.0 . . ?
N12 N11 Cu6 119.2(7) . . ?
C55 N11 Cu6 132.8(7) . . ?
N13 Cu7 N22 177.1(6) . . ?
N14 Cu8 N17 176.9(7) . . ?
N18 Cu9 N21 171.5(19) . . ?
N24 Cu10 N15 168.2(5) . . ?
N16 Cu11 N19 167.8(5) . . ?
N20 Cu12 N23 175.1(8) . . ?
C64 S4 C61 105.1(3) . . ?
C70 S5 C67 110.3(7) . . ?
C73 S6 C78 104.0(5) . . ?
C61 C60 N13 108.0 . . ?
C61 C60 C59 125.8(6) . . ?
N13 C60 C59 126.2(6) . . ?
C60 C61 C62 108.0 . . ?
C60 C61 S4 126.5(6) . . ?
C62 C61 S4 125.5(6) . . ?
N14 C62 C61 108.0 . . ?
N14 C62 C63 125.2(6) . . ?
C61 C62 C63 126.8(6) . . ?
C62 N14 N13 108.0 . . ?
C62 N14 Cu8 136.2(7) . . ?
N13 N14 Cu8 115.8(7) . . ?
C60 N13 N14 108.0 . . ?
C60 N13 Cu7 126.8(6) . . ?
N14 N13 Cu7 125.2(6) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 S4 120.5(6) . . ?
C69 C64 S4 119.5(6) . . ?
C66 C65 C64 120.0 . . ?
C67 C66 C65 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 S5 122.9(8) . . ?
C68 C67 S5 117.0(8) . . ?
C69 C68 C67 120.0 . . ?
C68 C69 C64 120.0 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 S5 124.6(7) . . ?
C75 C70 S5 115.4(7) . . ?
C70 C71 C72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 S6 122.9(7) . . ?
C74 C73 S6 117.0(7) . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C70 120.0 . . ?
N15 C77 C78 108.0 . . ?
N15 C77 C76 124.7(6) . . ?
C78 C77 C76 127.3(6) . . ?
C79 C78 C77 108.0 . . ?
C79 C78 S6 129.6(6) . . ?
C77 C78 S6 122.4(6) . . ?
C78 C79 N16 108.0 . . ?
C78 C79 C80 126.9(6) . . ?
N16 C79 C80 125.1(6) . . ?
C79 N16 N15 108.0 . . ?
C79 N16 Cu11 134.4(6) . . ?
N15 N16 Cu11 116.5(6) . . ?
C77 N15 N16 108.0 . . ?
C77 N15 Cu10 129.7(6) . . ?
N16 N15 Cu10 122.2(6) . . ?
C83 C82 N17 108.0 . . ?
C83 C82 C81 126.1(6) . . ?
N17 C82 C81 125.9(6) . . ?
C82 C83 C84 108.0 . . ?
C82 C83 C86 124.4(5) . . ?
C84 C83 C86 127.6(5) . . ?
N18 C84 C83 108.0 . . ?
N18 C84 C85 124.1(6) . . ?
C83 C84 C85 127.9(6) . . ?
C84 N18 N17 108.0 . . ?
C84 N18 Cu9 132.8(11) . . ?
N17 N18 Cu9 119.2(11) . . ?
N18 N17 C82 108.0 . . ?
N18 N17 Cu8 118.6(6) . . ?
C82 N17 Cu8 133.2(6) . . ?
C87 C86 C83 113.9(4) . . ?
C88 C87 C92 120.0 . . ?
C88 C87 C86 121.4(5) . . ?
C92 C87 C86 118.6(5) . . ?
C89 C88 C87 120.0 . . ?
C88 C89 C90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 C93 121.7(5) . . ?
C92 C91 C93 118.3(5) . . ?
C91 C92 C87 120.0 . . ?
C91 C93 C96 114.2(5) . . ?
C96 C95 N19 108.0 . . ?
C96 C95 C94 127.9(6) . . ?
N19 C95 C94 124.1(6) . . ?
C95 C96 C97 108.0 . . ?
C95 C96 C93 124.8(5) . . ?
C97 C96 C93 127.2(5) . . ?
C96 C97 N20 108.0 . . ?
C96 C97 C98 128.3(5) . . ?
N20 C97 C98 123.7(5) . . ?
N19 N20 C97 108.0 . . ?
N19 N20 Cu12 111.9(8) . . ?
C97 N20 Cu12 140.0(8) . . ?
N20 N19 C95 108.0 . . ?
N20 N19 Cu11 129.7(6) . . ?
C95 N19 Cu11 121.3(6) . . ?
N21 C100 C101 108.0 . . ?
N21 C100 C99 125.0(6) . . ?
C101 C100 C99 127.0(6) . . ?
C100 C101 C102 108.0 . . ?
C100 C101 C104 126.1(5) . . ?
C102 C101 C104 125.9(5) . . ?
N22 C102 C101 108.0 . . ?
N22 C102 C103 125.1(6) . . ?
C101 C102 C103 126.9(6) . . ?
C102 N22 N21 108.0 . . ?
C102 N22 Cu7 131.5(6) . . ?
N21 N22 Cu7 120.5(6) . . ?
C100 N21 N22 108.0 . . ?
C100 N21 Cu9 135.8(10) . . ?
N22 N21 Cu9 116.2(10) . . ?
C105 C104 C101 114.3(5) . . ?
C106 C105 C110 120.0 . . ?
C106 C105 C104 121.2(5) . . ?
C110 C105 C104 118.8(5) . . ?
C105 C106 C107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C109 C108 C107 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 C111 120.0(5) . . ?
C110 C109 C111 120.0(5) . . ?
C109 C110 C105 120.0 . . ?
C109 C111 C114 121.8(6) . . ?
C114 C113 N23 108.0 . . ?
C114 C113 C112 127.8(6) . . ?
N23 C113 C112 124.2(6) . . ?
C113 C114 C115 108.0 . . ?
C113 C114 C111 128.0(5) . . ?
C115 C114 C111 124.0(5) . . ?
C114 C115 N24 108.0 . . ?
C114 C115 C116 126.8(5) . . ?
N24 C115 C116 125.2(5) . . ?
N23 N24 C115 108.0 . . ?
N23 N24 Cu10 119.5(5) . . ?
C115 N24 Cu10 128.8(5) . . ?
N24 N23 C113 108.0 . . ?
N24 N23 Cu12 118.0(7) . . ?
C113 N23 Cu12 133.9(7) . . ?
N25 Cu13 N34 177.4(6) . . ?
N26 Cu14 N29 174.3(8) . . ?
N33 Cu15 N30 171.3(10) . . ?
N36 Cu16 N27 171.9(4) . . ?
N28 Cu17 N31 177.7(4) . . ?
N35 Cu18 N32 174.4(5) . . ?
C122 S7 C119 103.4(4) . . ?
C128 S8 C125 104.2(6) . . ?
C131 S9 C136 102.4(4) . . ?
C119 C118 N25 108.0 . . ?
C119 C118 C117 125.9(6) . . ?
N25 C118 C117 126.1(6) . . ?
C118 C119 C120 108.0 . . ?
C118 C119 S7 124.4(6) . . ?
C120 C119 S7 127.6(6) . . ?
N26 C120 C119 108.0 . . ?
N26 C120 C121 125.5(6) . . ?
C119 C120 C121 126.5(6) . . ?
C120 N26 N25 108.0 . . ?
C120 N26 Cu14 130.6(6) . . ?
N25 N26 Cu14 121.4(6) . . ?
N26 N25 C118 108.0 . . ?
N26 N25 Cu13 115.1(6) . . ?
C118 N25 Cu13 136.6(6) . . ?
C123 C122 C127 120.0 . . ?
C123 C122 S7 116.0(7) . . ?
C127 C122 S7 124.0(7) . . ?
C122 C123 C124 120.0 . . ?
C125 C124 C123 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 S8 123.4(8) . . ?
C124 C125 S8 116.6(8) . . ?
C125 C126 C127 120.0 . . ?
C126 C127 C122 120.0 . . ?
C129 C128 C133 120.0 . . ?
C129 C128 S8 111.5(7) . . ?
C133 C128 S8 128.5(7) . . ?
C128 C129 C130 120.0 . . ?
C131 C130 C129 120.0 . . ?
C130 C131 C132 120.0 . . ?
C130 C131 S9 117.6(7) . . ?
C132 C131 S9 122.4(7) . . ?
C133 C132 C131 120.0 . . ?
C132 C133 C128 120.0 . . ?
N27 C135 C136 108.0 . . ?
N27 C135 C134 124.0(6) . . ?
C136 C135 C134 128.0(6) . . ?
C135 C136 C137 108.0 . . ?
C135 C136 S9 126.9(5) . . ?
C137 C136 S9 125.1(5) . . ?
C136 C137 N28 108.0 . . ?
C136 C137 C138 127.7(6) . . ?
N28 C137 C138 124.3(6) . . ?
N27 N28 C137 108.0 . . ?
N27 N28 Cu17 117.3(5) . . ?
C137 N28 Cu17 134.6(5) . . ?
C135 N27 N28 108.0 . . ?
C135 N27 Cu16 127.8(5) . . ?
N28 N27 Cu16 122.9(5) . . ?
C141 C140 N29 108.0 . . ?
C141 C140 C139 127.5(6) . . ?
N29 C140 C139 124.5(6) . . ?
C142 C141 C140 108.0 . . ?
C142 C141 C144 127.3(5) . . ?
C140 C141 C144 124.7(5) . . ?
C141 C142 N30 108.0 . . ?
C141 C142 C143 128.1(5) . . ?
N30 C142 C143 123.9(5) . . ?
N29 N30 C142 108.0 . . ?
N29 N30 Cu15 116.9(7) . . ?
C142 N30 Cu15 134.0(7) . . ?
N30 N29 C140 108.0 . . ?
N30 N29 Cu14 125.1(6) . . ?
C140 N29 Cu14 125.7(6) . . ?
C145 C144 C141 118.5(4) . . ?
C146 C145 C150 120.0 . . ?
C146 C145 C144 122.0(5) . . ?
C150 C145 C144 118.0(5) . . ?
C145 C146 C147 120.0 . . ?
C146 C147 C148 120.0 . . ?
C147 C148 C149 120.0 . . ?
C150 C149 C148 120.0 . . ?
C150 C149 C151 118.4(5) . . ?
C148 C149 C151 121.5(5) . . ?
C149 C150 C145 120.0 . . ?
C149 C151 C154 113.1(4) . . ?
N31 C153 C154 108.0 . . ?
N31 C153 C152 125.0(6) . . ?
C154 C153 C152 127.0(6) . . ?
C155 C154 C153 108.0 . . ?
C155 C154 C151 126.9(5) . . ?
C153 C154 C151 125.1(5) . . ?
N32 C155 C154 108.0 . . ?
N32 C155 C156 123.7(5) . . ?
C154 C155 C156 128.3(5) . . ?
C155 N32 N31 108.0 . . ?
C155 N32 Cu18 128.7(5) . . ?
N31 N32 Cu18 123.1(5) . . ?
C153 N31 N32 108.0 . . ?
C153 N31 Cu17 132.8(5) . . ?
N32 N31 Cu17 118.3(5) . . ?
C159 C158 N33 108.0 . . ?
C159 C158 C157 127.4(5) . . ?
N33 C158 C157 124.6(5) . . ?
C158 C159 C160 108.0 . . ?
C158 C159 C162 125.5(5) . . ?
C160 C159 C162 126.5(5) . . ?
N34 C160 C159 108.0 . . ?
N34 C160 C161 124.6(5) . . ?
C159 C160 C161 127.4(5) . . ?
C160 N34 N33 108.0 . . ?
C160 N34 Cu13 128.3(5) . . ?
N33 N34 Cu13 123.4(5) . . ?
C158 N33 N34 108.0 . . ?
C158 N33 Cu15 128.2(7) . . ?
N34 N33 Cu15 123.2(7) . . ?
C159 C162 C163 117.4(5) . . ?
C164 C163 C168 120.0 . . ?
C164 C163 C162 120.4(5) . . ?
C168 C163 C162 119.6(5) . . ?
C165 C164 C163 120.0 . . ?
C164 C165 C166 120.0 . . ?
C165 C166 C167 120.0 . . ?
C166 C167 C168 120.0 . . ?
C166 C167 C169 120.0(5) . . ?
C168 C167 C169 120.0(5) . . ?
C167 C168 C163 120.0 . . ?
C172 C169 C167 123.9(5) . . ?
N35 C171 C172 108.0 . . ?
N35 C171 C170 123.5(5) . . ?
C172 C171 C170 128.5(5) . . ?
C173 C172 C171 108.0 . . ?
C173 C172 C169 125.0(5) . . ?
C171 C172 C169 127.0(5) . . ?
C172 C173 N36 108.0 . . ?
C172 C173 C174 127.2(5) . . ?
N36 C173 C174 124.8(5) . . ?
N35 N36 C173 108.0 . . ?
N35 N36 Cu16 119.7(5) . . ?
C173 N36 Cu16 131.5(5) . . ?
N36 N35 C171 108.0 . . ?
N36 N35 Cu18 117.7(5) . . ?
C171 N35 Cu18 133.8(5) . . ?
N37 Cu19 N46 177.9(6) . . ?
N38 Cu20 N43 172.9(8) . . ?
N38 Cu20 Cu21 123.0(5) . . ?
N43 Cu20 Cu21 60.7(5) . . ?
N44 Cu21 N45 176.1(11) . . ?
N44 Cu21 Cu20 63.0(5) . . ?
N45 Cu21 Cu20 120.3(7) . . ?
N48 Cu22 N39 169.9(4) . . ?
N48 Cu22 Cu23 98.0(3) . 13_666 ?
N39 Cu22 Cu23 92.0(3) . 13_666 ?
N40 Cu23 N41 173.0(4) . . ?
N40 Cu23 Cu22 95.2(3) . 13_666 ?
N41 Cu23 Cu22 91.8(3) . 13_666 ?
N42 Cu24 N47 178.4(5) . . ?
C180 S10 C177 103.1(4) . . ?
C183 S11 C186 112.8(7) . . ?
C189 S12 C194 104.1(4) . . ?
N37 C176 C177 108.0 . . ?
N37 C176 C175 125.1(6) . . ?
C177 C176 C175 126.9(6) . . ?
C178 C177 C176 108.0 . . ?
C178 C177 S10 127.1(6) . . ?
C176 C177 S10 124.9(6) . . ?
C177 C178 N38 108.0 . . ?
C177 C178 C179 126.4(6) . . ?
N38 C178 C179 125.6(6) . . ?
N37 N38 C178 108.0 . . ?
N37 N38 Cu20 116.6(6) . . ?
C178 N38 Cu20 135.4(6) . . ?
N38 N37 C176 108.0 . . ?
N38 N37 Cu19 123.5(6) . . ?
C176 N37 Cu19 128.5(6) . . ?
C181 C180 C185 120.0 . . ?
C181 C180 S10 117.3(6) . . ?
C185 C180 S10 122.7(6) . . ?
C182 C181 C180 120.0 . . ?
C183 C182 C181 120.0 . . ?
C184 C183 C182 120.0 . . ?
C184 C183 S11 123.4(8) . . ?
C182 C183 S11 116.6(8) . . ?
C183 C184 C185 120.0 . . ?
C184 C185 C180 120.0 . . ?
C187 C186 C191 120.0 . . ?
C187 C186 S11 119.9(5) . . ?
C191 C186 S11 120.0(5) . . ?
C188 C187 C186 120.0 . . ?
C187 C188 C189 120.0 . . ?
C188 C189 C190 120.0 . . ?
C188 C189 S12 123.4(6) . . ?
C190 C189 S12 116.2(6) . . ?
C191 C190 C189 120.0 . . ?
C190 C191 C186 120.0 . . ?
N39 C193 C194 108.0 . . ?
N39 C193 C192 124.0(6) . . ?
C194 C193 C192 128.0(6) . . ?
C195 C194 C193 108.0 . . ?
C195 C194 S12 126.9(5) . . ?
C193 C194 S12 125.1(5) . . ?
C194 C195 N40 108.0 . . ?
C194 C195 C196 126.8(6) . . ?
N40 C195 C196 125.2(6) . . ?
N39 N40 C195 108.0 . . ?
N39 N40 Cu23 114.5(5) . . ?
C195 N40 Cu23 135.5(5) . . ?
N40 N39 C193 108.0 . . ?
N40 N39 Cu22 123.9(5) . . ?
C193 N39 Cu22 128.1(5) . . ?
N41 C198 C199 108.0 . . ?
N41 C198 C197 125.3(5) . . ?
C199 C198 C197 126.7(5) . . ?
C200 C199 C198 108.0 . . ?
C200 C199 C202 127.4(5) . . ?
C198 C199 C202 124.6(5) . . ?
C199 C200 N42 108.0 . . ?
C199 C200 C201 128.3(5) . . ?
N42 C200 C201 123.7(5) . . ?
C200 N42 N41 108.0 . . ?
C200 N42 Cu24 133.9(5) . . ?
N41 N42 Cu24 117.8(5) . . ?
C198 N41 N42 108.0 . . ?
C198 N41 Cu23 128.4(5) . . ?
N42 N41 Cu23 123.0(5) . . ?
C203 C202 C199 114.6(4) . . ?
C204 C203 C208 120.0 . . ?
C204 C203 C202 120.4(5) . . ?
C208 C203 C202 119.6(5) . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C206 120.0 . . ?
C205 C206 C207 120.0 . . ?
C208 C207 C206 120.0 . . ?
C208 C207 C209 120.6(5) . . ?
C206 C207 C209 119.4(5) . . ?
C207 C208 C203 120.0 . . ?
C207 C209 C212 110.6(4) . . ?
N43 C211 C212 108.0 . . ?
N43 C211 C210 124.6(6) . . ?
C212 C211 C210 127.4(6) . . ?
C213 C212 C211 108.0 . . ?
C213 C212 C209 125.8(5) . . ?
C211 C212 C209 126.2(5) . . ?
C212 C213 N44 108.0 . . ?
C212 C213 C214 127.2(5) . . ?
N44 C213 C214 124.8(5) . . ?
N43 N44 C213 108.0 . . ?
N43 N44 Cu21 122.3(8) . . ?
C213 N44 Cu21 129.7(8) . . ?
C211 N43 N44 108.0 . . ?
C211 N43 Cu20 137.8(6) . . ?
N44 N43 Cu20 114.0(6) . . ?
C217 C216 N45 108.0 . . ?
C217 C216 C215 127.4(5) . . ?
N45 C216 C215 124.6(5) . . ?
C218 C217 C216 108.0 . . ?
C218 C217 C220 126.9(5) . . ?
C216 C217 C220 125.1(5) . . ?
C217 C218 N46 108.0 . . ?
C217 C218 C219 127.4(5) . . ?
N46 C218 C219 124.6(5) . . ?
N45 N46 C218 108.0 . . ?
N45 N46 Cu19 121.0(5) . . ?
C218 N46 Cu19 131.0(5) . . ?
N46 N45 C216 108.0 . . ?
N46 N45 Cu21 115.8(6) . . ?
C216 N45 Cu21 136.1(6) . . ?
C221 C220 C217 114.4(5) . . ?
C222 C221 C226 120.0 . . ?
C222 C221 C220 121.7(5) . . ?
C226 C221 C220 118.3(5) . . ?
C221 C222 C223 120.0 . . ?
C224 C223 C222 120.0 . . ?
C225 C224 C223 120.0 . . ?
C224 C225 C226 120.0 . . ?
C224 C225 C227 119.8(5) . . ?
C226 C225 C227 120.2(5) . . ?
C225 C226 C221 120.0 . . ?
C225 C227 C230 119.1(5) . . ?
N47 C229 C230 108.0 . . ?
N47 C229 C228 123.0(5) . . ?
C230 C229 C228 129.0(5) . . ?
C231 C230 C229 108.0 . . ?
C231 C230 C227 123.4(5) . . ?
C229 C230 C227 128.6(5) . . ?
C230 C231 N48 108.0 . . ?
C230 C231 C232 126.5(5) . . ?
N48 C231 C232 125.5(5) . . ?
N47 N48 C231 108.0 . . ?
N47 N48 Cu22 119.9(5) . . ?
C231 N48 Cu22 127.5(5) . . ?
C229 N47 N48 108.0 . . ?
C229 N47 Cu24 135.9(5) . . ?
N48 N47 Cu24 115.8(5) . . ?
N58 Cu25 N49 171.0(3) . . ?
N53 Cu26 N50 177.2(3) . . ?
N57 Cu27 N54 177.5(2) . . ?
N60 Cu28 N51 177.8(3) . . ?
N52 Cu29 N55 172.0(3) . . ?
N59 Cu30 N56 175.7(3) . . ?
C238 S13 C235 104.2(2) . . ?
C244 S14 C241 109.4(3) . . ?
C247 S15 C252 102.6(3) . . ?
C235 C234 N49 108.0 . . ?
C235 C234 C233 127.8(5) . . ?
N49 C234 C233 124.2(5) . . ?
C234 C235 C236 108.0 . . ?
C234 C235 S13 126.1(4) . . ?
C236 C235 S13 125.9(4) . . ?
N50 C236 C235 108.0 . . ?
N50 C236 C237 123.6(5) . . ?
C235 C236 C237 128.4(5) . . ?
C236 N50 N49 108.0 . . ?
C236 N50 Cu26 134.2(4) . . ?
N49 N50 Cu26 117.7(4) . . ?
C234 N49 N50 108.0 . . ?
C234 N49 Cu25 129.8(4) . . ?
N50 N49 Cu25 121.7(4) . . ?
C239 C238 C243 120.0 . . ?
C239 C238 S13 122.3(4) . . ?
C243 C238 S13 117.7(4) . . ?
C238 C239 C240 120.0 . . ?
C241 C240 C239 120.0 . . ?
C240 C241 C242 120.0 . . ?
C240 C241 S14 124.6(3) . . ?
C242 C241 S14 115.4(3) . . ?
C243 C242 C241 120.0 . . ?
C242 C243 C238 120.0 . . ?
C245 C244 C249 120.0 . . ?
C245 C244 S14 121.8(4) . . ?
C249 C244 S14 118.2(4) . . ?
C244 C245 C246 120.0 . . ?
C247 C246 C245 120.0 . . ?
C246 C247 C248 120.0 . . ?
C246 C247 S15 123.5(4) . . ?
C248 C247 S15 116.5(4) . . ?
C247 C248 C249 120.0 . . ?
C248 C249 C244 120.0 . . ?
N51 C251 C252 108.0 . . ?
N51 C251 C250 125.2(5) . . ?
C252 C251 C250 126.8(5) . . ?
C251 C252 C253 108.0 . . ?
C251 C252 S15 125.9(4) . . ?
C253 C252 S15 126.1(4) . . ?
N52 C253 C252 108.0 . . ?
N52 C253 C254 125.7(5) . . ?
C252 C253 C254 126.3(5) . . ?
C253 N52 N51 108.0 . . ?
C253 N52 Cu29 131.4(4) . . ?
N51 N52 Cu29 120.5(4) . . ?
C251 N51 N52 108.0 . . ?
C251 N51 Cu28 136.2(4) . . ?
N52 N51 Cu28 115.8(4) . . ?
C257 C256 N53 108.0 . . ?
C257 C256 C255 127.7(5) . . ?
N53 C256 C255 124.3(5) . . ?
C258 C257 C256 108.0 . . ?
C258 C257 C260 126.3(4) . . ?
C256 C257 C260 125.7(4) . . ?
N54 C258 C257 108.0 . . ?
N54 C258 C259 123.1(4) . . ?
C257 C258 C259 128.9(4) . . ?
C258 N54 N53 108.0 . . ?
C258 N54 Cu27 131.1(3) . . ?
N53 N54 Cu27 120.9(3) . . ?
N54 N53 C256 108.0 . . ?
N54 N53 Cu26 119.3(3) . . ?
C256 N53 Cu26 132.5(3) . . ?
C261 C260 C257 113.3(3) . . ?
C262 C261 C266 120.0 . . ?
C262 C261 C260 120.8(4) . . ?
C266 C261 C260 119.2(4) . . ?
C261 C262 C263 120.0 . . ?
C264 C263 C262 120.0 . . ?
C263 C264 C265 120.0 . . ?
C266 C265 C264 120.0 . . ?
C266 C265 C267 118.4(4) . . ?
C264 C265 C267 121.6(4) . . ?
C265 C266 C261 120.0 . . ?
C265 C267 C270 115.2(3) . . ?
N55 C269 C270 108.0 . . ?
N55 C269 C268 123.5(4) . . ?
C270 C269 C268 128.5(4) . . ?
C271 C270 C269 108.0 . . ?
C271 C270 C267 126.8(4) . . ?
C269 C270 C267 125.2(4) . . ?
N56 C271 C270 108.0 . . ?
N56 C271 C272 123.7(4) . . ?
C270 C271 C272 128.3(4) . . ?
C271 N56 N55 108.0 . . ?
C271 N56 Cu30 133.6(3) . . ?
N55 N56 Cu30 118.0(3) . . ?
C269 N55 N56 108.0 . . ?
C269 N55 Cu29 130.5(3) . . ?
N56 N55 Cu29 121.5(3) . . ?
C275 C274 N57 108.0 . . ?
C275 C274 C273 128.2(4) . . ?
N57 C274 C273 123.8(4) . . ?
C274 C275 C276 108.0 . . ?
C274 C275 C278 126.6(4) . . ?
C276 C275 C278 125.4(4) . . ?
C275 C276 N58 108.0 . . ?
C275 C276 C277 128.4(5) . . ?
N58 C276 C277 123.6(5) . . ?
N57 N58 C276 108.0 . . ?
N57 N58 Cu25 118.4(3) . . ?
C276 N58 Cu25 132.1(3) . . ?
N58 N57 C274 108.0 . . ?
N58 N57 Cu27 118.1(3) . . ?
C274 N57 Cu27 133.6(3) . . ?
C279 C278 C275 125.9(4) . . ?
C280 C279 C284 120.0 . . ?
C280 C279 C278 121.6(4) . . ?
C284 C279 C278 118.4(4) . . ?
C281 C280 C279 120.0 . . ?
C280 C281 C282 120.0 . . ?
C281 C282 C283 120.0 . . ?
C284 C283 C282 120.0 . . ?
C284 C283 C285 119.8(4) . . ?
C282 C283 C285 120.2(4) . . ?
C283 C284 C279 120.0 . . ?
C283 C285 C288 119.7(4) . . ?
C288 C287 N59 108.0 . . ?
C288 C287 C286 128.3(5) . . ?
N59 C287 C286 123.7(5) . . ?
C287 C288 C289 108.0 . . ?
C287 C288 C285 124.8(4) . . ?
C289 C288 C285 127.2(4) . . ?
N60 C289 C288 108.0 . . ?
N60 C289 C290 123.3(5) . . ?
C288 C289 C290 128.7(5) . . ?
C289 N60 N59 108.0 . . ?
C289 N60 Cu28 127.5(4) . . ?
N59 N60 Cu28 124.2(4) . . ?
C287 N59 N60 108.0 . . ?
C287 N59 Cu30 132.3(4) . . ?
N60 N59 Cu30 119.5(4) . . ?
N61 Cu31 N65 178.2(4) . 3 ?
N63 Cu32 N62 175.8(4) . . ?
N64 Cu33 N66 178.9(4) . 3 ?
N71 Cu34 N67 174.4(3) 3_656 . ?
N68 Cu35 N69 178.2(3) . . ?
N70 Cu36 N72 177.9(3) . 3_656 ?
N77 Cu37 N73 178.9(4) 3_756 . ?
N75 Cu38 N74 176.1(4) . . ?
N78 Cu39 N76 178.0(4) 3_756 . ?
C293 S16 C296 101.5(5) . . ?
C299 S17 C299 107.1(6) . 3 ?
C322 S18 C325 101.6(4) . . ?
C328 S19 C328 107.7(6) 3_656 . ?
C351 S20 C354 101.8(5) . . ?
C357 S21 C357 107.5(6) . 3_756 ?
C292 N61 N62 107.2(8) . . ?
C292 N61 Cu31 133.3(8) . . ?
N62 N61 Cu31 119.2(6) . . ?
C294 N62 N61 108.8(8) . . ?
C294 N62 Cu32 132.6(8) . . ?
N61 N62 Cu32 118.0(5) . . ?
C303 N63 N64 106.7(8) . . ?
C303 N63 Cu32 134.2(7) . . ?
N64 N63 Cu32 119.0(7) . . ?
C305 N64 N63 107.3(8) . . ?
C305 N64 Cu33 132.8(6) . . ?
N63 N64 Cu33 119.6(6) . . ?
C316 N65 N66 109.8(8) . . ?
C316 N65 Cu31 132.2(7) . 3 ?
N66 N65 Cu31 117.9(6) . 3 ?
C318 N66 N65 107.3(8) . . ?
C318 N66 Cu33 132.1(7) . 3 ?
N65 N66 Cu33 120.4(6) . 3 ?
C321 N67 N68 108.2(7) . . ?
C321 N67 Cu34 132.2(6) . . ?
N68 N67 Cu34 119.1(5) . . ?
C323 N68 N67 109.1(6) . . ?
C323 N68 Cu35 132.6(6) . . ?
N67 N68 Cu35 118.2(5) . . ?
C332 N69 N70 109.2(7) . . ?
C332 N69 Cu35 131.8(6) . . ?
N70 N69 Cu35 118.7(5) . . ?
C334 N70 N69 107.8(7) . . ?
C334 N70 Cu36 131.8(7) . . ?
N69 N70 Cu36 120.4(5) . . ?
C345 N71 N72 108.1(7) . . ?
C345 N71 Cu34 132.1(6) . 3_656 ?
N72 N71 Cu34 119.8(5) . 3_656 ?
C347 N72 N71 107.1(7) . . ?
C347 N72 Cu36 134.1(6) . 3_656 ?
N71 N72 Cu36 118.6(5) . 3_656 ?
C350 N73 N74 110.0(8) . . ?
C350 N73 Cu37 131.7(8) . . ?
N74 N73 Cu37 118.1(5) . . ?
C352 N74 N73 106.7(8) . . ?
C352 N74 Cu38 133.5(8) . . ?
N73 N74 Cu38 119.5(5) . . ?
C361 N75 N76 106.8(7) . . ?
C361 N75 Cu38 133.0(6) . . ?
N76 N75 Cu38 120.1(6) . . ?
C363 N76 N75 108.0(8) . . ?
C363 N76 Cu39 132.9(6) . . ?
N75 N76 Cu39 118.9(6) . . ?
C374 N77 N78 109.1(8) . . ?
C374 N77 Cu37 130.9(8) . 3_756 ?
N78 N77 Cu37 120.0(6) . 3_756 ?
C376 N78 N77 107.6(9) . . ?
C376 N78 Cu39 133.6(8) . 3_756 ?
N77 N78 Cu39 118.9(6) . 3_756 ?
C293 C292 N61 110.6(10) . . ?
C293 C292 C291 128.6(10) . . ?
N61 C292 C291 120.7(10) . . ?
C292 C293 C294 106.1(9) . . ?
C292 C293 S16 128.0(10) . . ?
C294 C293 S16 126.0(9) . . ?
N62 C294 C293 107.3(9) . . ?
N62 C294 C295 121.3(11) . . ?
C293 C294 C295 131.1(11) . . ?
C297 C296 C301 117.7(10) . . ?
C297 C296 S16 123.8(8) . . ?
C301 C296 S16 118.2(8) . . ?
C298 C297 C296 120.9(10) . . ?
C297 C298 C299 120.5(10) . . ?
C300 C299 C298 116.7(10) . . ?
C300 C299 S17 116.7(7) . . ?
C298 C299 S17 125.9(8) . . ?
C301 C300 C299 123.5(9) . . ?
C300 C301 C296 120.2(9) . . ?
N63 C303 C304 110.7(9) . . ?
N63 C303 C302 119.2(9) . . ?
C304 C303 C302 130.0(10) . . ?
C303 C304 C305 105.9(9) . . ?
C303 C304 C307 125.4(9) . . ?
C305 C304 C307 128.6(8) . . ?
N64 C305 C304 109.3(8) . . ?
N64 C305 C306 120.0(9) . . ?
C304 C305 C306 130.6(9) . . ?
C308 C307 C304 112.7(7) . . ?
C309 C308 C313 119.0(11) . . ?
C309 C308 C307 121.5(10) . . ?
C313 C308 C307 119.5(10) . . ?
C310 C309 C308 119.6(11) . . ?
C311 C310 C309 123.3(12) . . ?
C310 C311 C312 118.0(12) . . ?
C313 C312 C311 120.0(10) . . ?
C313 C312 C314 118.6(11) . . ?
C311 C312 C314 121.4(11) . . ?
C312 C313 C308 120.0(11) . . ?
C312 C314 C317 115.4(8) . . ?
N65 C316 C317 108.3(10) . . ?
N65 C316 C315 121.3(10) . . ?
C317 C316 C315 130.5(10) . . ?
C316 C317 C318 106.0(9) . . ?
C316 C317 C314 124.9(11) . . ?
C318 C317 C314 129.1(10) . . ?
N66 C318 C317 108.5(9) . . ?
N66 C318 C319 120.8(10) . . ?
C317 C318 C319 130.6(9) . . ?
N67 C321 C322 108.4(8) . . ?
N67 C321 C320 120.4(9) . . ?
C322 C321 C320 131.0(8) . . ?
C323 C322 C321 105.1(7) . . ?
C323 C322 S18 127.8(7) . . ?
C321 C322 S18 127.1(7) . . ?
N68 C323 C322 109.2(7) . . ?
N68 C323 C324 124.1(8) . . ?
C322 C323 C324 126.6(8) . . ?
C330 C325 C326 116.9(8) . . ?
C330 C325 S18 125.2(6) . . ?
C326 C325 S18 117.9(7) . . ?
C327 C326 C325 120.9(8) . . ?
C326 C327 C328 121.4(8) . . ?
C329 C328 C327 116.7(9) . . ?
C329 C328 S19 127.8(8) . . ?
C327 C328 S19 115.3(6) . . ?
C330 C329 C328 123.0(8) . . ?
C329 C330 C325 120.9(8) . . ?
N69 C332 C333 107.9(8) . . ?
N69 C332 C331 121.5(8) . . ?
C333 C332 C331 130.6(8) . . ?
C334 C333 C332 106.8(8) . . ?
C334 C333 C336 129.2(8) . . ?
C332 C333 C336 124.0(9) . . ?
N70 C334 C333 108.3(7) . . ?
N70 C334 C335 121.7(9) . . ?
C333 C334 C335 130.0(8) . . ?
C337 C336 C333 115.0(8) . . ?
C342 C337 C338 119.9(9) . . ?
C342 C337 C336 118.4(9) . . ?
C338 C337 C336 121.6(10) . . ?
C339 C338 C337 118.4(10) . . ?
C338 C339 C340 121.1(10) . . ?
C339 C340 C341 121.5(9) . . ?
C340 C341 C342 116.5(10) . . ?
C340 C341 C343 121.4(8) . . ?
C342 C341 C343 122.0(8) . . ?
C337 C342 C341 122.5(9) . . ?
C341 C343 C346 112.7(7) . . ?
N71 C345 C346 109.2(7) . . ?
N71 C345 C344 120.7(7) . . ?
C346 C345 C344 130.1(8) . . ?
C347 C346 C345 104.4(8) . . ?
C347 C346 C343 130.9(8) . . ?
C345 C346 C343 124.6(8) . . ?
N72 C347 C346 111.1(7) . . ?
N72 C347 C348 119.4(8) . . ?
C346 C347 C348 129.4(9) . . ?
N73 C350 C351 108.6(10) . . ?
N73 C350 C349 122.5(10) . . ?
C351 C350 C349 128.9(11) . . ?
C350 C351 C352 105.9(9) . . ?
C350 C351 S20 127.2(10) . . ?
C352 C351 S20 126.9(9) . . ?
N74 C352 C351 108.8(10) . . ?
N74 C352 C353 121.0(12) . . ?
C351 C352 C353 130.0(10) . . ?
C355 C354 C359 118.2(10) . . ?
C355 C354 S20 123.9(9) . . ?
C359 C354 S20 117.8(8) . . ?
C356 C355 C354 120.6(10) . . ?
C355 C356 C357 120.8(10) . . ?
C358 C357 C356 117.1(10) . . ?
C358 C357 S21 116.7(7) . . ?
C356 C357 S21 125.2(8) . . ?
C359 C358 C357 122.1(9) . . ?
C358 C359 C354 120.7(10) . . ?
N75 C361 C362 110.1(8) . . ?
N75 C361 C360 120.6(9) . . ?
C362 C361 C360 129.2(10) . . ?
C361 C362 C363 106.4(9) . . ?
C361 C362 C365 126.0(9) . . ?
C363 C362 C365 127.4(9) . . ?
N76 C363 C362 108.6(8) . . ?
N76 C363 C364 119.9(9) . . ?
C362 C363 C364 131.5(9) . . ?
C366 C365 C362 112.8(8) . . ?
C371 C366 C367 117.7(11) . . ?
C371 C366 C365 120.3(10) . . ?
C367 C366 C365 121.9(9) . . ?
C368 C367 C366 120.6(10) . . ?
C369 C368 C367 120.3(11) . . ?
C368 C369 C370 121.4(12) . . ?
C371 C370 C369 118.9(10) . . ?
C371 C370 C372 118.2(10) . . ?
C369 C370 C372 122.8(11) . . ?
C366 C371 C370 121.0(11) . . ?
C370 C372 C375 115.7(8) . . ?
N77 C374 C375 107.9(10) . . ?
N77 C374 C373 121.7(10) . . ?
C375 C374 C373 130.4(10) . . ?
C376 C375 C374 105.2(9) . . ?
C376 C375 C372 129.7(10) . . ?
C374 C375 C372 125.1(10) . . ?
N78 C376 C375 110.2(9) . . ?
N78 C376 C377 119.4(11) . . ?
C375 C376 C377 130.3(9) . . ?

_refine_diff_density_max         3.274
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.193

