# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_63
_database_code_depnum_ccdc_archive 'CCDC 2524097'
loop_
_audit_author_name
_audit_author_address
PCNT
;Nortwest University
China
;
_audit_update_record             
;
2026-01-19 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_audit_creation_date             2026-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.057(C48 H25 Cu N4 O8)'
_chemical_formula_sum            'C2.74 H1.43 Cu0.06 N0.23 O0.46'
_chemical_formula_weight         48.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1480(2)
_cell_length_b                   17.3159(3)
_cell_length_c                   18.9994(4)
_cell_angle_alpha                105.491(2)
_cell_angle_beta                 102.728(2)
_cell_angle_gamma                90.995(2)
_cell_volume                     2819.70(10)
_cell_formula_units_Z            35
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19940
_cell_measurement_theta_min      1.8800
_cell_measurement_theta_max      29.1770
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.369
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8520
_reflns_number_total             12652
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.315
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         12652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.1050
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1875P)²+7.5393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3144
_refine_ls_wR_factor_ref         0.3403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00J(H00J), C00L(H00L), C00M(H00M), C00P(H00P),
 C00S(H00S), C00W(H00W), C00Z(H00Z), C012(H012), C014(H014), C015(H015),
 C016(H016), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E),
 C01G(H01G), C01J(H01J), C01N(H01N), C01Q(H01Q), C01R(H01R), C01T(H01T)
2.b Tetrahedral OH refined with riding coordinates:
 O00A(H00A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu01 Cu 0.71951(6) 0.46312(3) 0.43182(3) 0.0377(2) Uani 1 1 d . . . . .
N002 N 0.8496(4) 0.5660(2) 0.4623(2) 0.0392(11) Uani 1 1 d . . . . .
N003 N 0.7224(4) 0.4512(2) 0.3246(2) 0.0388(10) Uani 1 1 d . . . . .
N004 N 0.7033(5) 0.4794(2) 0.5370(2) 0.0375(10) Uani 1 1 d . . . . .
N005 N 0.6036(5) 0.3567(2) 0.4023(2) 0.0370(10) Uani 1 1 d . . . . .
O006 O 0.4011(5) 0.1427(3) 0.7401(3) 0.0624(12) Uani 1 1 d . . . . .
O007 O 1.1202(7) 0.8330(3) 0.9380(2) 0.0725(16) Uani 1 1 d . . . . .
O008 O 1.2223(7) 0.7098(3) 0.1262(3) 0.0778(17) Uani 1 1 d . . . . .
O009 O 0.2329(7) 0.0871(3) 0.6331(3) 0.0894(18) Uani 1 1 d . . . . .
O00A O 1.1074(8) 0.9232(3) 0.8737(2) 0.094(2) Uani 1 1 d . . . . .
H00A H 1.103458 0.921399 0.829734 0.141 Uiso 1 1 calc R U . . .
C00B C 0.5626(6) 0.3033(3) 0.3315(3) 0.0399(12) Uani 1 1 d . . . . .
C00C C 0.8897(5) 0.5714(3) 0.3397(3) 0.0395(12) Uani 1 1 d . . . . .
C00D C 0.6890(6) 0.5426(3) 0.6584(3) 0.0419(13) Uani 1 1 d . . . . .
H00D H 0.700865 0.582153 0.703795 0.050 Uiso 1 1 calc R U . . .
C00E C 0.6527(5) 0.4126(3) 0.1956(3) 0.0392(12) Uani 1 1 d . . . . .
H00E H 0.605153 0.383742 0.146829 0.047 Uiso 1 1 calc R U . . .
C00F C 0.9026(6) 0.6147(3) 0.5341(3) 0.0407(13) Uani 1 1 d . . . . .
C00G C 0.5085(6) 0.2994(3) 0.5665(3) 0.0402(12) Uani 1 1 d . . . . .
C00H C 0.5712(5) 0.3212(3) 0.2653(3) 0.0359(11) Uani 1 1 d . . . . .
C00I C 0.6250(6) 0.4298(3) 0.5635(3) 0.0391(13) Uani 1 1 d . . . . .
C00J C 0.7445(5) 0.4810(3) 0.2162(3) 0.0403(12) Uani 1 1 d . . . . .
H00J H 0.773674 0.507631 0.184397 0.048 Uiso 1 1 calc R U . . .
C00K C 0.7880(5) 0.5042(3) 0.2967(3) 0.0389(12) Uani 1 1 d . . . . .
C00L C 0.5082(6) 0.2341(3) 0.4084(3) 0.0425(13) Uani 1 1 d . . . . .
H00L H 0.480190 0.193909 0.428063 0.051 Uiso 1 1 calc R U . . .
C00M C 0.5045(6) 0.2282(3) 0.3357(3) 0.0452(14) Uani 1 1 d . . . . .
H00M H 0.470090 0.182940 0.295395 0.054 Uiso 1 1 calc R U . . .
C00N C 0.6424(5) 0.3928(3) 0.2635(3) 0.0362(11) Uani 1 1 d . . . . .
C00O C 0.5684(6) 0.3510(3) 0.5258(3) 0.0400(13) Uani 1 1 d . . . . .
C00P C 1.0510(6) 0.5802(3) 0.2498(3) 0.0407(12) Uani 1 1 d . . . . .
H00P H 1.070868 0.526843 0.245315 0.049 Uiso 1 1 calc R U . . .
C00Q C 0.9613(6) 0.6169(3) 0.2987(3) 0.0407(12) Uani 1 1 d . . . . .
C00R C 0.8501(6) 0.6097(3) 0.5967(3) 0.0423(13) Uani 1 1 d . . . . .
C00S C 0.6118(6) 0.4699(3) 0.6394(3) 0.0415(13) Uani 1 1 d . . . . .
H00S H 0.560747 0.449689 0.668669 0.050 Uiso 1 1 calc R U . . .
C00T C 0.9202(6) 0.5963(3) 0.4179(3) 0.0411(13) Uani 1 1 d . . . . .
C00U C 0.5648(6) 0.3162(3) 0.4494(3) 0.0401(13) Uani 1 1 d . . . . .
C00V C 0.7494(6) 0.5477(3) 0.5961(3) 0.0388(12) Uani 1 1 d . . . . .
C00W C 0.3598(6) 0.2660(3) 0.5419(3) 0.0463(14) Uani 1 1 d . . . . .
H00W H 0.295197 0.279788 0.502731 0.056 Uiso 1 1 calc R U . . .
C00X C 0.9070(6) 0.6731(3) 0.6697(3) 0.0457(14) Uani 1 1 d . . . . .
C00Y C 1.0800(7) 0.7009(3) 0.2132(4) 0.0541(17) Uani 1 1 d . . . . .
C00Z C 1.1102(6) 0.6218(3) 0.2084(3) 0.0429(13) Uani 1 1 d . . . . .
H00Z H 1.170695 0.596575 0.177150 0.052 Uiso 1 1 calc R U . . .
C010 C 0.3989(6) 0.1943(3) 0.6355(3) 0.0475(14) Uani 1 1 d . . . . .
C011 C 0.4988(6) 0.2605(3) 0.1927(3) 0.0370(11) Uani 1 1 d . . . . .
C012 C 0.9825(6) 0.6514(3) 0.7331(3) 0.0448(13) Uani 1 1 d . . . . .
H012 H 0.996238 0.597662 0.730098 0.054 Uiso 1 1 calc R U . . .
O013 O 1.1019(8) 0.8152(3) 0.1695(5) 0.106(2) Uani 1 1 d . . . . .
C014 C 0.3087(6) 0.2133(3) 0.5748(3) 0.0515(16) Uani 1 1 d . . . . .
H014 H 0.210786 0.189716 0.556055 0.062 Uiso 1 1 calc R U . . .
C015 C 0.6002(6) 0.2804(3) 0.6271(3) 0.0457(13) Uani 1 1 d . . . . .
H015 H 0.699616 0.301983 0.644157 0.055 Uiso 1 1 calc R U . . .
C016 C 1.0370(7) 0.7100(3) 0.8006(3) 0.0554(17) Uani 1 1 d . . . . .
H016 H 1.086095 0.695024 0.842702 0.066 Uiso 1 1 calc R U . . .
C018 C 0.3384(7) 0.1367(4) 0.6714(4) 0.0620(18) Uani 1 1 d . . . . .
C019 C 1.0180(6) 0.6729(3) 0.5350(3) 0.0454(14) Uani 1 1 d . . . . .
H019 H 1.074354 0.710944 0.577178 0.054 Uiso 1 1 calc R U . . .
C01A C 1.0292(6) 0.6622(3) 0.4642(3) 0.0467(14) Uani 1 1 d . . . . .
H01A H 1.094315 0.691440 0.447716 0.056 Uiso 1 1 calc R U . . .
C01B C 0.8879(7) 0.7549(3) 0.6757(3) 0.0532(17) Uani 1 1 d . . . . .
H01B H 0.836262 0.770312 0.634310 0.064 Uiso 1 1 calc R U . . .
O01C O 0.3631(8) 0.0603(4) -0.0623(4) 0.0962(19) Uiso 1 1 d . . . . .
C01D C 0.5456(7) 0.2298(4) 0.6624(4) 0.0542(16) Uani 1 1 d . . . . .
H01D H 0.607097 0.219481 0.704333 0.065 Uiso 1 1 calc R U . . .
C01E C 0.9984(7) 0.7391(3) 0.2608(5) 0.067(2) Uani 1 1 d . . . . .
H01E H 0.981273 0.792808 0.265191 0.081 Uiso 1 1 calc R U . . .
O01F O 0.1898(8) 0.0299(4) -0.0071(4) 0.102(2) Uiso 1 1 d . . . . .
C01G C 0.9464(8) 0.8128(3) 0.7436(3) 0.0564(18) Uani 1 1 d . . . . .
H01G H 0.936304 0.866947 0.746876 0.068 Uiso 1 1 calc R U . . .
C01H C 1.0192(8) 0.7905(3) 0.8061(3) 0.0586(18) Uani 1 1 d . . . . .
C01I C 1.1413(9) 0.7459(4) 0.1657(5) 0.069(2) Uani 1 1 d . . . . .
C01J C 0.9381(7) 0.6971(3) 0.3047(4) 0.064(2) Uani 1 1 d . . . . .
H01J H 0.882490 0.724030 0.337861 0.077 Uiso 1 1 calc R U . . .
C01L C 0.3648(7) 0.1424(4) 0.0615(3) 0.0549(16) Uani 1 1 d . . . . .
C01M C 1.0858(10) 0.8517(3) 0.8790(4) 0.075(3) Uani 1 1 d . . . . .
C01N C 0.5730(8) 0.2097(4) 0.1536(4) 0.076(3) Uani 1 1 d . . . . .
H01N H 0.676720 0.212249 0.171153 0.092 Uiso 1 1 calc R U . . .
C01Q C 0.3432(9) 0.2311(4) 0.1766(4) 0.0661(18) Uani 1 1 d . . . . .
H01Q H 0.284532 0.251795 0.210415 0.079 Uiso 1 1 calc R U . . .
C01R C 0.5086(9) 0.1527(4) 0.0882(4) 0.088(3) Uani 1 1 d . . . . .
H01R H 0.570277 0.120205 0.062056 0.105 Uiso 1 1 calc R U . . .
C01S C 0.2943(9) 0.0735(5) -0.0084(5) 0.0682(19) Uiso 1 1 d . . . . .
C01T C 0.2819(9) 0.1726(5) 0.1115(4) 0.071(2) Uani 1 1 d . . . . .
H01T H 0.181775 0.153441 0.101700 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N002 1.999(4) . ?
Cu01 N003 1.998(5) . ?
Cu01 N004 1.981(5) . ?
Cu01 N005 1.989(4) . ?
N002 C00F 1.374(6) . ?
N002 C00T 1.367(8) . ?
N003 C00K 1.365(8) . ?
N003 C00N 1.371(5) . ?
N004 C00I 1.367(8) . ?
N004 C00V 1.379(5) . ?
N005 C00B 1.379(6) . ?
N005 C00U 1.373(8) . ?
O006 C018 1.280(9) . ?
O007 C01M 1.225(8) . ?
O008 C01I 1.230(10) . ?
O009 C018 1.235(8) . ?
O00A H00A 0.8200 . ?
O00A C01M 1.285(8) . ?
C00B C00H 1.392(8) . ?
C00B C00M 1.425(8) . ?
C00C C00K 1.416(7) . ?
C00C C00Q 1.480(9) . ?
C00C C00T 1.394(8) . ?
C00D H00D 0.9300 . ?
C00D C00S 1.351(8) . ?
C00D C00V 1.435(8) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.355(7) . ?
C00E C00N 1.441(8) . ?
C00F C00R 1.399(9) . ?
C00F C019 1.441(8) . ?
C00G C00O 1.493(9) . ?
C00G C00W 1.397(8) . ?
C00G C015 1.387(7) . ?
C00H C00N 1.403(8) . ?
C00H C011 1.498(6) . ?
C00I C00O 1.391(7) . ?
C00I C00S 1.456(7) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.434(7) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.350(8) . ?
C00L C00U 1.449(7) . ?
C00M H00M 0.9300 . ?
C00O C00U 1.408(7) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.406(8) . ?
C00P C00Z 1.382(8) . ?
C00Q C01J 1.388(8) . ?
C00R C00V 1.399(8) . ?
C00R C00X 1.500(6) . ?
C00S H00S 0.9300 . ?
C00T C01A 1.453(7) . ?
C00W H00W 0.9300 . ?
C00W C014 1.365(10) . ?
C00X C012 1.399(7) . ?
C00X C01B 1.407(7) . ?
C00Y C00Z 1.385(7) . ?
C00Y C01E 1.346(11) . ?
C00Y C01I 1.522(12) . ?
C00Z H00Z 0.9300 . ?
C010 C014 1.383(8) . ?
C010 C018 1.510(10) . ?
C010 C01D 1.393(8) . ?
C011 C01N 1.297(8) . ?
C011 C01Q 1.442(9) . ?
C012 H012 0.9300 . ?
C012 C016 1.389(7) . ?
O013 C01I 1.247(9) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01D 1.384(9) . ?
C016 H016 0.9300 . ?
C016 C01H 1.385(8) . ?
C019 H019 0.9300 . ?
C019 C01A 1.335(9) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01G 1.394(6) . ?
O01C C01S 1.289(10) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01J 1.429(12) . ?
O01F C01S 1.217(10) . ?
C01G H01G 0.9300 . ?
C01G C01H 1.381(8) . ?
C01H C01M 1.495(7) . ?
C01J H01J 0.9300 . ?
C01L C01R 1.293(10) . ?
C01L C01S 1.534(10) . ?
C01L C01T 1.348(10) . ?
C01N H01N 0.9300 . ?
C01N C01R 1.367(7) . ?
C01Q H01Q 0.9300 . ?
C01Q C01T 1.369(10) . ?
C01R H01R 0.9300 . ?
C01T H01T 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N003 Cu01 N002 89.69(18) . . ?
N004 Cu01 N002 90.28(19) . . ?
N004 Cu01 N003 175.76(15) . . ?
N004 Cu01 N005 90.12(18) . . ?
N005 Cu01 N002 175.86(15) . . ?
N005 Cu01 N003 90.22(18) . . ?
C00F N002 Cu01 126.6(4) . . ?
C00T N002 Cu01 126.9(3) . . ?
C00T N002 C00F 105.9(4) . . ?
C00K N003 Cu01 127.2(3) . . ?
C00K N003 C00N 106.2(4) . . ?
C00N N003 Cu01 126.1(4) . . ?
C00I N004 Cu01 126.8(3) . . ?
C00I N004 C00V 105.4(4) . . ?
C00V N004 Cu01 127.2(4) . . ?
C00B N005 Cu01 127.4(4) . . ?
C00U N005 Cu01 127.0(3) . . ?
C00U N005 C00B 105.2(4) . . ?
C01M O00A H00A 109.5 . . ?
N005 C00B C00H 125.0(5) . . ?
N005 C00B C00M 110.2(5) . . ?
C00H C00B C00M 124.8(4) . . ?
C00K C00C C00Q 117.8(5) . . ?
C00T C00C C00K 122.2(6) . . ?
C00T C00C C00Q 120.0(4) . . ?
C00S C00D H00D 126.2 . . ?
C00S C00D C00V 107.7(4) . . ?
C00V C00D H00D 126.2 . . ?
C00J C00E H00E 126.4 . . ?
C00J C00E C00N 107.1(4) . . ?
C00N C00E H00E 126.4 . . ?
N002 C00F C00R 125.1(5) . . ?
N002 C00F C019 109.9(5) . . ?
C00R C00F C019 125.1(4) . . ?
C00W C00G C00O 120.4(5) . . ?
C015 C00G C00O 121.2(5) . . ?
C015 C00G C00W 118.4(6) . . ?
C00B C00H C00N 123.3(4) . . ?
C00B C00H C011 117.6(5) . . ?
C00N C00H C011 119.1(5) . . ?
N004 C00I C00O 126.2(5) . . ?
N004 C00I C00S 110.6(4) . . ?
C00O C00I C00S 123.2(6) . . ?
C00E C00J H00J 126.8 . . ?
C00E C00J C00K 106.5(5) . . ?
C00K C00J H00J 126.8 . . ?
N003 C00K C00C 125.8(5) . . ?
N003 C00K C00J 110.5(4) . . ?
C00C C00K C00J 123.6(6) . . ?
C00M C00L H00L 127.2 . . ?
C00M C00L C00U 105.7(5) . . ?
C00U C00L H00L 127.2 . . ?
C00B C00M H00M 125.9 . . ?
C00L C00M C00B 108.1(4) . . ?
C00L C00M H00M 125.9 . . ?
N003 C00N C00E 109.6(5) . . ?
N003 C00N C00H 125.9(5) . . ?
C00H C00N C00E 124.3(4) . . ?
C00I C00O C00G 120.1(5) . . ?
C00I C00O C00U 122.6(6) . . ?
C00U C00O C00G 117.3(5) . . ?
C00Q C00P H00P 119.3 . . ?
C00Z C00P H00P 119.3 . . ?
C00Z C00P C00Q 121.4(5) . . ?
C00P C00Q C00C 121.7(4) . . ?
C01J C00Q C00C 121.3(6) . . ?
C01J C00Q C00P 116.9(6) . . ?
C00F C00R C00V 124.0(4) . . ?
C00F C00R C00X 118.7(5) . . ?
C00V C00R C00X 117.3(5) . . ?
C00D C00S C00I 105.9(5) . . ?
C00D C00S H00S 127.1 . . ?
C00I C00S H00S 127.1 . . ?
N002 C00T C00C 126.2(5) . . ?
N002 C00T C01A 109.8(5) . . ?
C00C C00T C01A 123.9(6) . . ?
N005 C00U C00L 110.6(4) . . ?
N005 C00U C00O 124.9(5) . . ?
C00O C00U C00L 124.3(6) . . ?
N004 C00V C00D 110.2(5) . . ?
N004 C00V C00R 124.4(5) . . ?
C00R C00V C00D 125.2(4) . . ?
C00G C00W H00W 119.8 . . ?
C014 C00W C00G 120.5(5) . . ?
C014 C00W H00W 119.8 . . ?
C012 C00X C00R 119.9(4) . . ?
C012 C00X C01B 118.8(4) . . ?
C01B C00X C00R 121.3(5) . . ?
C00Z C00Y C01I 120.4(7) . . ?
C01E C00Y C00Z 120.2(7) . . ?
C01E C00Y C01I 119.4(6) . . ?
C00P C00Z C00Y 120.4(6) . . ?
C00P C00Z H00Z 119.8 . . ?
C00Y C00Z H00Z 119.8 . . ?
C014 C010 C018 120.3(5) . . ?
C014 C010 C01D 118.4(6) . . ?
C01D C010 C018 121.3(6) . . ?
C01N C011 C00H 123.3(5) . . ?
C01N C011 C01Q 110.9(5) . . ?
C01Q C011 C00H 121.2(5) . . ?
C00X C012 H012 119.9 . . ?
C016 C012 C00X 120.1(5) . . ?
C016 C012 H012 119.9 . . ?
C00W C014 C010 121.6(5) . . ?
C00W C014 H014 119.2 . . ?
C010 C014 H014 119.2 . . ?
C00G C015 H015 119.6 . . ?
C01D C015 C00G 120.8(5) . . ?
C01D C015 H015 119.6 . . ?
C012 C016 H016 119.6 . . ?
C01H C016 C012 120.8(5) . . ?
C01H C016 H016 119.6 . . ?
O006 C018 C010 117.2(5) . . ?
O009 C018 O006 124.4(8) . . ?
O009 C018 C010 118.4(7) . . ?
C00F C019 H019 126.3 . . ?
C01A C019 C00F 107.4(4) . . ?
C01A C019 H019 126.3 . . ?
C00T C01A H01A 126.6 . . ?
C019 C01A C00T 106.9(6) . . ?
C019 C01A H01A 126.6 . . ?
C00X C01B H01B 120.0 . . ?
C01G C01B C00X 120.0(5) . . ?
C01G C01B H01B 120.0 . . ?
C010 C01D H01D 119.9 . . ?
C015 C01D C010 120.3(6) . . ?
C015 C01D H01D 119.9 . . ?
C00Y C01E H01E 120.0 . . ?
C00Y C01E C01J 119.9(5) . . ?
C01J C01E H01E 120.0 . . ?
C01B C01G H01G 119.7 . . ?
C01H C01G C01B 120.5(5) . . ?
C01H C01G H01G 119.7 . . ?
C016 C01H C01M 118.9(5) . . ?
C01G C01H C016 119.6(5) . . ?
C01G C01H C01M 121.5(5) . . ?
O008 C01I C00Y 116.9(6) . . ?
O008 C01I O013 126.4(9) . . ?
O013 C01I C00Y 116.7(9) . . ?
C00Q C01J C01E 121.0(6) . . ?
C00Q C01J H01J 119.5 . . ?
C01E C01J H01J 119.5 . . ?
C01R C01L C01S 121.0(6) . . ?
C01R C01L C01T 115.1(6) . . ?
C01T C01L C01S 119.1(6) . . ?
O007 C01M O00A 123.9(5) . . ?
O007 C01M C01H 121.5(6) . . ?
O00A C01M C01H 114.6(6) . . ?
C011 C01N H01N 117.9 . . ?
C011 C01N C01R 124.2(6) . . ?
C01R C01N H01N 117.9 . . ?
C011 C01Q H01Q 120.0 . . ?
C01T C01Q C011 120.0(7) . . ?
C01T C01Q H01Q 120.0 . . ?
C01L C01R C01N 122.0(7) . . ?
C01L C01R H01R 119.0 . . ?
C01N C01R H01R 119.0 . . ?
O01C C01S C01L 116.1(7) . . ?
O01F C01S O01C 123.9(8) . . ?
O01F C01S C01L 119.5(7) . . ?
C01L C01T C01Q 120.9(7) . . ?
C01L C01T H01T 119.6 . . ?
C01Q C01T H01T 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N002 C00F C00R -13.9(7) . . . . ?
Cu01 N002 C00F C019 167.3(3) . . . . ?
Cu01 N002 C00T C00C 15.4(7) . . . . ?
Cu01 N002 C00T C01A -167.5(3) . . . . ?
Cu01 N003 C00K C00C 12.1(7) . . . . ?
Cu01 N003 C00K C00J -170.3(3) . . . . ?
Cu01 N003 C00N C00E 169.6(3) . . . . ?
Cu01 N003 C00N C00H -15.3(7) . . . . ?
Cu01 N004 C00I C00O 14.6(7) . . . . ?
Cu01 N004 C00I C00S -167.3(3) . . . . ?
Cu01 N004 C00V C00D 167.2(3) . . . . ?
Cu01 N004 C00V C00R -17.4(6) . . . . ?
Cu01 N005 C00B C00H -12.6(7) . . . . ?
Cu01 N005 C00B C00M 169.6(3) . . . . ?
Cu01 N005 C00U C00L -168.3(3) . . . . ?
Cu01 N005 C00U C00O 16.2(7) . . . . ?
N002 C00F C00R C00V 8.4(7) . . . . ?
N002 C00F C00R C00X -173.1(4) . . . . ?
N002 C00F C019 C01A 3.1(6) . . . . ?
N002 C00T C01A C019 -2.6(6) . . . . ?
N004 C00I C00O C00G 169.4(4) . . . . ?
N004 C00I C00O C00U -10.5(7) . . . . ?
N004 C00I C00S C00D -2.6(5) . . . . ?
N005 C00B C00H C00N 9.0(8) . . . . ?
N005 C00B C00H C011 -170.2(4) . . . . ?
N005 C00B C00M C00L 0.3(6) . . . . ?
C00B N005 C00U C00L 4.1(5) . . . . ?
C00B N005 C00U C00O -171.4(5) . . . . ?
C00B C00H C00N N003 5.7(8) . . . . ?
C00B C00H C00N C00E -180.0(5) . . . . ?
C00B C00H C011 C01N -99.6(8) . . . . ?
C00B C00H C011 C01Q 54.1(7) . . . . ?
C00C C00Q C01J C01E -175.3(5) . . . . ?
C00C C00T C01A C019 174.6(5) . . . . ?
C00E C00J C00K N003 -0.6(6) . . . . ?
C00E C00J C00K C00C 177.1(4) . . . . ?
C00F N002 C00T C00C -172.7(5) . . . . ?
C00F N002 C00T C01A 4.4(5) . . . . ?
C00F C00R C00V N004 8.0(7) . . . . ?
C00F C00R C00V C00D -177.3(4) . . . . ?
C00F C00R C00X C012 -120.7(6) . . . . ?
C00F C00R C00X C01B 58.4(8) . . . . ?
C00F C019 C01A C00T -0.3(6) . . . . ?
C00G C00O C00U N005 174.4(4) . . . . ?
C00G C00O C00U C00L -0.5(7) . . . . ?
C00G C00W C014 C010 3.1(8) . . . . ?
C00G C015 C01D C010 2.8(9) . . . . ?
C00H C00B C00M C00L -177.5(5) . . . . ?
C00H C011 C01N C01R 178.4(8) . . . . ?
C00H C011 C01Q C01T -176.6(7) . . . . ?
C00I N004 C00V C00D -4.3(5) . . . . ?
C00I N004 C00V C00R 171.0(4) . . . . ?
C00I C00O C00U N005 -5.7(7) . . . . ?
C00I C00O C00U C00L 179.4(5) . . . . ?
C00J C00E C00N N003 2.7(5) . . . . ?
C00J C00E C00N C00H -172.5(4) . . . . ?
C00K N003 C00N C00E -3.0(5) . . . . ?
C00K N003 C00N C00H 172.1(4) . . . . ?
C00K C00C C00Q C00P -59.7(6) . . . . ?
C00K C00C C00Q C01J 117.9(5) . . . . ?
C00K C00C C00T N002 -6.4(8) . . . . ?
C00K C00C C00T C01A 176.8(5) . . . . ?
C00M C00B C00H C00N -173.5(5) . . . . ?
C00M C00B C00H C011 7.2(7) . . . . ?
C00M C00L C00U N005 -4.0(6) . . . . ?
C00M C00L C00U C00O 171.5(5) . . . . ?
C00N N003 C00K C00C -175.4(4) . . . . ?
C00N N003 C00K C00J 2.2(5) . . . . ?
C00N C00E C00J C00K -1.2(5) . . . . ?
C00N C00H C011 C01N 81.0(8) . . . . ?
C00N C00H C011 C01Q -125.2(6) . . . . ?
C00O C00G C00W C014 174.2(5) . . . . ?
C00O C00G C015 C01D -177.2(5) . . . . ?
C00O C00I C00S C00D 175.5(4) . . . . ?
C00P C00Q C01J C01E 2.3(8) . . . . ?
C00Q C00C C00K N003 173.7(4) . . . . ?
C00Q C00C C00K C00J -3.7(7) . . . . ?
C00Q C00C C00T N002 171.9(4) . . . . ?
C00Q C00C C00T C01A -4.9(7) . . . . ?
C00Q C00P C00Z C00Y -1.2(7) . . . . ?
C00R C00F C019 C01A -175.7(5) . . . . ?
C00R C00X C012 C016 179.2(6) . . . . ?
C00R C00X C01B C01G -177.8(7) . . . . ?
C00S C00D C00V N004 2.8(5) . . . . ?
C00S C00D C00V C00R -172.5(4) . . . . ?
C00S C00I C00O C00G -8.4(7) . . . . ?
C00S C00I C00O C00U 171.7(4) . . . . ?
C00T N002 C00F C00R 174.2(4) . . . . ?
C00T N002 C00F C019 -4.6(5) . . . . ?
C00T C00C C00K N003 -8.0(8) . . . . ?
C00T C00C C00K C00J 174.7(5) . . . . ?
C00T C00C C00Q C00P 122.0(5) . . . . ?
C00T C00C C00Q C01J -60.5(7) . . . . ?
C00U N005 C00B C00H 175.0(5) . . . . ?
C00U N005 C00B C00M -2.7(5) . . . . ?
C00U C00L C00M C00B 2.2(6) . . . . ?
C00V N004 C00I C00O -173.8(4) . . . . ?
C00V N004 C00I C00S 4.2(5) . . . . ?
C00V C00D C00S C00I -0.2(5) . . . . ?
C00V C00R C00X C012 58.0(7) . . . . ?
C00V C00R C00X C01B -123.0(7) . . . . ?
C00W C00G C00O C00I 121.1(5) . . . . ?
C00W C00G C00O C00U -59.0(6) . . . . ?
C00W C00G C015 C01D -0.2(8) . . . . ?
C00X C00R C00V N004 -170.6(4) . . . . ?
C00X C00R C00V C00D 4.1(7) . . . . ?
C00X C012 C016 C01H -0.7(11) . . . . ?
C00X C01B C01G C01H -2.0(12) . . . . ?
C00Y C01E C01J C00Q -0.5(9) . . . . ?
C00Z C00P C00Q C00C 176.1(4) . . . . ?
C00Z C00P C00Q C01J -1.5(7) . . . . ?
C00Z C00Y C01E C01J -2.3(9) . . . . ?
C00Z C00Y C01I O008 -2.8(8) . . . . ?
C00Z C00Y C01I O013 175.8(6) . . . . ?
C011 C00H C00N N003 -175.1(4) . . . . ?
C011 C00H C00N C00E -0.7(7) . . . . ?
C011 C01N C01R C01L -3.2(16) . . . . ?
C011 C01Q C01T C01L -0.7(12) . . . . ?
C012 C00X C01B C01G 1.3(10) . . . . ?
C012 C016 C01H C01G 0.0(12) . . . . ?
C012 C016 C01H C01M -177.3(8) . . . . ?
C014 C010 C018 O006 -155.5(6) . . . . ?
C014 C010 C018 O009 24.7(9) . . . . ?
C014 C010 C01D C015 -2.5(9) . . . . ?
C015 C00G C00O C00I -62.0(7) . . . . ?
C015 C00G C00O C00U 117.9(5) . . . . ?
C015 C00G C00W C014 -2.7(7) . . . . ?
C016 C01H C01M O007 -19.2(13) . . . . ?
C016 C01H C01M O00A 158.7(8) . . . . ?
C018 C010 C014 C00W 179.1(5) . . . . ?
C018 C010 C01D C015 177.9(6) . . . . ?
C019 C00F C00R C00V -173.0(5) . . . . ?
C019 C00F C00R C00X 5.5(7) . . . . ?
C01B C00X C012 C016 0.1(10) . . . . ?
C01B C01G C01H C016 1.4(12) . . . . ?
C01B C01G C01H C01M 178.6(8) . . . . ?
C01D C010 C014 C00W -0.5(8) . . . . ?
C01D C010 C018 O006 24.1(9) . . . . ?
C01D C010 C018 O009 -155.7(7) . . . . ?
C01E C00Y C00Z C00P 3.1(8) . . . . ?
C01E C00Y C01I O008 176.0(6) . . . . ?
C01E C00Y C01I O013 -5.4(9) . . . . ?
C01G C01H C01M O007 163.6(9) . . . . ?
C01G C01H C01M O00A -18.5(13) . . . . ?
C01I C00Y C00Z C00P -178.1(5) . . . . ?
C01I C00Y C01E C01J 178.9(5) . . . . ?
C01N C011 C01Q C01T -20.0(10) . . . . ?
C01Q C011 C01N C01R 22.3(12) . . . . ?
C01R C01L C01S O01C -41.8(11) . . . . ?
C01R C01L C01S O01F 130.3(10) . . . . ?
C01R C01L C01T C01Q 20.5(12) . . . . ?
C01S C01L C01R C01N -174.9(8) . . . . ?
C01S C01L C01T C01Q 176.4(7) . . . . ?
C01T C01L C01R C01N -19.5(14) . . . . ?
C01T C01L C01S O01C 163.8(8) . . . . ?
C01T C01L C01S O01F -24.1(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.764 -0.359 -0.859 1249.3 205.0 '5 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1222
_database_code_depnum_ccdc_archive 'CCDC 2524113'
loop_
_audit_author_name
_audit_author_address
PCNW
;Nortwest University
China
;
_audit_update_record             
;
2026-01-19 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_audit_creation_date             2026-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.027(C48 H25 Cu N4 O8), 0.027(C48 H26 Cu N4 O8), 0.055(C3 H7 N O), 0.027(C4 H7 O)'
_chemical_formula_sum            'C2.90 H1.97 Cu0.05 N0.27 O0.52'
_chemical_formula_weight         52.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.0826(2)
_cell_length_b                   18.5694(3)
_cell_length_c                   19.5561(3)
_cell_angle_alpha                104.9920(10)
_cell_angle_beta                 90.2690(10)
_cell_angle_gamma                103.5570(10)
_cell_volume                     5811.23(15)
_cell_formula_units_Z            73
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27775
_cell_measurement_theta_min      1.6870
_cell_measurement_theta_max      29.4310
_cell_oxdiff_measurement_reflns_used 27775
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.525
_diffrn_reflns_theta_min         1.476
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17111
_reflns_number_total             26131
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         26131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1117P)²+0.8772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C010(H010), C017(H017), C018(H018), C019(H019), C01B(H01B), C01D(H01D),
 C01E(H01E), C01F(H01F), C01I(H01I), C01M(H01M), C01P(H01P), C01T(H01T),
 C01U(H01U), C01X(H01X), C023(H023), C024(H024), C027(H027), C029(H029),
 C02B(H02B), C02D(H02D), C02F(H02F), C02G(H02G), C02I(H02I), C02J(H02J),
 C02M(H02M), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V),
 C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C032(H032),
 C033(H033), C035(H035), C037(H037), C039(H039), C03A(H03A), C03B(H03B),
 C03E(H03E), C03F(H03F), C03J(H03J), C03O(H03O), C03P(H03P), C03Q(H03Q),
 C03R(H03R), C03Y(H03Y), C03Z(H03Z)
2.b Tetrahedral OH refined with riding coordinates:
 O003(H003), O00H(H00H), O00J(H00J)
2.c Idealised Me refined as rotating group:
 C03T(H03H,H03I,H03K), C03X(H03C,H03D,H03G), C040(H04G,H04H,H04I), C041(H04D,
 H04E,H04F), C043(H04J,H04K,H04L), C046(H04A,H04B,H04C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu01 Cu 0.54492(2) 1.07154(2) 0.88260(2) 0.02277(9) Uani 1 1 d . . . . .
Cu02 Cu 0.53825(2) 0.06311(2) 0.39187(2) 0.02240(9) Uani 1 1 d . . . . .
O003 O 0.07776(10) -0.37657(11) 0.36949(11) 0.0375(5) Uani 1 1 d . . . . .
H003 H 0.048705 -0.418199 0.370515 0.056 Uiso 1 1 calc R U . . .
O004 O 0.94292(11) 0.55800(11) 0.47104(11) 0.0355(5) Uani 1 1 d . . . . .
N005 N 0.43939(11) 0.03609(12) 0.44320(11) 0.0232(5) Uani 1 1 d . . . . .
O006 O 0.16946(11) -0.44491(11) 0.34481(12) 0.0426(5) Uani 1 1 d . . . . .
N007 N 0.64173(12) 0.08860(12) 0.34652(11) 0.0248(5) Uani 1 1 d . . . . .
O008 O 0.90478(12) 0.85892(12) 0.53802(12) 0.0431(5) Uani 1 1 d . . . . .
N009 N 0.64847(12) 1.10021(12) 0.83796(11) 0.0236(5) Uani 1 1 d . . . . .
N00A N 0.44752(12) 1.04151(12) 0.93370(11) 0.0249(5) Uani 1 1 d . . . . .
O00B O 0.85647(12) 0.75066(12) 0.56968(12) 0.0421(5) Uani 1 1 d . . . . .
O00C O 0.18056(12) 0.56186(11) 0.85087(11) 0.0407(5) Uani 1 1 d . . . . .
O00D O 0.08904(11) 0.63109(11) 0.87019(12) 0.0420(5) Uani 1 1 d . . . . .
N00E N 0.52681(12) 0.96369(12) 0.82265(11) 0.0229(4) Uani 1 1 d . . . . .
N00F N 0.55717(12) 1.18140(12) 0.93575(11) 0.0248(5) Uani 1 1 d . . . . .
N00G N 0.51705(12) -0.04510(12) 0.33331(11) 0.0237(5) Uani 1 1 d . . . . .
O00H O 0.97597(12) 0.50442(12) 0.36404(12) 0.0465(6) Uani 1 1 d . . . . .
H00H H 0.977063 0.460175 0.343608 0.070 Uiso 1 1 calc R U . . .
N00I N 0.55365(11) 0.17318(12) 0.44477(11) 0.0230(4) Uani 1 1 d . . . . .
O00J O 0.98209(13) 1.51717(12) 0.86794(13) 0.0548(7) Uani 1 1 d . . . . .
H00J H 0.983504 1.472938 0.847792 0.082 Uiso 1 1 calc R U . . .
O00M O 0.94817(14) 1.56996(13) 0.97342(13) 0.0614(7) Uani 1 1 d . . . . .
O00O O 0.88051(14) -0.17778(16) 0.04868(13) 0.0617(7) Uani 1 1 d . . . . .
C00P C 0.22200(16) 0.69547(15) 0.85886(14) 0.0282(6) Uani 1 1 d . . . . .
C00Q C 0.41188(14) 0.08402(15) 0.49857(14) 0.0245(5) Uani 1 1 d . . . . .
C00R C 0.20986(14) -0.31034(14) 0.35982(13) 0.0239(5) Uani 1 1 d . . . . .
C00S C 0.70150(14) 1.17148(14) 0.85358(13) 0.0230(5) Uani 1 1 d . . . . .
C00T C 0.43712(14) 0.16375(15) 0.51805(14) 0.0243(5) Uani 1 1 d . . . . .
C00U C 0.68555(14) 1.05163(14) 0.79258(14) 0.0244(5) Uani 1 1 d . . . . .
C00V C 0.44048(14) 1.16786(15) 1.00842(14) 0.0263(6) Uani 1 1 d . . . . .
C00W C 0.41782(14) 1.08832(15) 0.98868(14) 0.0271(6) Uani 1 1 d . . . . .
C00X C 0.50090(14) 0.20471(15) 0.48871(14) 0.0264(6) Uani 1 1 d . . . . .
C00Y C 0.50409(15) 1.21090(15) 0.98091(14) 0.0277(6) Uani 1 1 d . . . . .
C00Z C 0.56269(14) -0.07516(14) 0.28038(14) 0.0245(5) Uani 1 1 d . . . . .
C010 C 0.77568(14) 1.16570(15) 0.82039(14) 0.0266(6) Uani 1 1 d . . . . .
H010 H 0.821688 1.205341 0.824200 0.032 Uiso 1 1 calc R U . . .
C011 C 0.64116(14) -0.03873(15) 0.26930(14) 0.0255(6) Uani 1 1 d . . . . .
C012 C 0.69653(14) 0.15925(15) 0.36098(14) 0.0254(6) Uani 1 1 d . . . . .
C013 C 0.80250(15) 0.85842(15) 0.61952(14) 0.0280(6) Uani 1 1 d . . . . .
C014 C 0.67814(14) 0.03717(15) 0.30293(14) 0.0260(6) Uani 1 1 d . . . . .
C015 C 0.32673(14) -0.17346(14) 0.37388(14) 0.0249(5) Uani 1 1 d . . . . .
C016 C 0.45936(14) 0.90467(14) 0.81944(14) 0.0241(5) Uani 1 1 d . . . . .
C017 C 0.76571(15) 1.09179(15) 0.78269(14) 0.0263(6) Uani 1 1 d . . . . .
H017 H 0.803503 1.070839 0.755498 0.032 Uiso 1 1 calc R U . . .
C018 C 0.18738(14) -0.24464(15) 0.35473(14) 0.0260(6) Uani 1 1 d . . . . .
H018 H 0.133148 -0.246269 0.347048 0.031 Uiso 1 1 calc R U . . .
C019 C 0.53109(14) 0.86002(14) 0.72875(14) 0.0255(6) Uani 1 1 d . . . . .
H019 H 0.549103 0.829660 0.689352 0.031 Uiso 1 1 calc R U . . .
C01A C 0.65031(14) 0.97478(14) 0.75776(14) 0.0237(5) Uani 1 1 d . . . . .
C01B C 0.34889(14) 0.03912(15) 0.52981(14) 0.0270(6) Uani 1 1 d . . . . .
H01B H 0.322082 0.057727 0.569296 0.032 Uiso 1 1 calc R U . . .
C01C C 0.57240(14) 0.93589(14) 0.76910(14) 0.0242(5) Uani 1 1 d . . . . .
C01D C 0.72884(14) 0.95684(14) 0.64868(14) 0.0247(5) Uani 1 1 d . . . . .
H01D H 0.713027 0.997608 0.638129 0.030 Uiso 1 1 calc R U . . .
C01E C 0.34792(15) -0.23910(15) 0.37901(14) 0.0277(6) Uani 1 1 d . . . . .
H01E H 0.401964 -0.237330 0.387889 0.033 Uiso 1 1 calc R U . . .
C01F C 0.24530(14) -0.17663(14) 0.36104(14) 0.0261(6) Uani 1 1 d . . . . .
H01F H 0.229937 -0.133064 0.356723 0.031 Uiso 1 1 calc R U . . .
C01G C 0.14830(15) -0.38397(14) 0.35646(14) 0.0267(6) Uani 1 1 d . . . . .
C01H C 0.68579(15) 1.23951(14) 0.89287(14) 0.0257(6) Uani 1 1 d . . . . .
C01I C 0.44875(15) -0.16751(15) 0.27060(14) 0.0274(6) Uani 1 1 d . . . . .
H01I H 0.407776 -0.212233 0.255648 0.033 Uiso 1 1 calc R U . . .
O01J O 0.81064(17) -0.28742(17) 0.06521(14) 0.0711(8) Uani 1 1 d . . . . .
C01K C 0.39977(14) 0.96767(14) 0.92519(14) 0.0255(6) Uani 1 1 d . . . . .
C01L C 0.70005(14) 0.93178(14) 0.70723(14) 0.0259(6) Uani 1 1 d . . . . .
C01M C 0.19944(15) 0.75966(15) 0.84911(14) 0.0284(6) Uani 1 1 d . . . . .
H01M H 0.145147 0.757517 0.841000 0.034 Uiso 1 1 calc R U . . .
O01N O 0.20554(17) 1.35175(18) 1.20379(15) 0.0748(9) Uani 1 1 d . . . . .
C01O C 0.40202(14) 0.90431(14) 0.86976(14) 0.0246(5) Uani 1 1 d . . . . .
C01P C 0.78096(14) 0.92120(14) 0.60611(14) 0.0266(6) Uani 1 1 d . . . . .
H01P H 0.801620 0.939543 0.568263 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.44881(14) -0.10271(14) 0.33017(14) 0.0241(5) Uani 1 1 d . . . . .
C01R C 0.39091(13) -0.03654(14) 0.43564(14) 0.0230(5) Uani 1 1 d . . . . .
C01S C 0.15943(16) 0.62262(15) 0.85887(15) 0.0313(6) Uani 1 1 d . . . . .
C01T C 0.77035(15) 0.15014(16) 0.32871(14) 0.0304(6) Uani 1 1 d . . . . .
H01T H 0.817075 0.188761 0.331568 0.036 Uiso 1 1 calc R U . . .
C01U C 0.46078(15) 0.84114(15) 0.75913(14) 0.0267(6) Uani 1 1 d . . . . .
H01U H 0.420863 0.795659 0.743902 0.032 Uiso 1 1 calc R U . . .
C01V C 0.39512(15) 1.21155(15) 1.06344(14) 0.0277(6) Uani 1 1 d . . . . .
C01W C 0.68763(14) -0.08488(15) 0.21810(14) 0.0267(6) Uani 1 1 d . . . . .
C01X C 0.84061(14) 0.41347(15) 0.47157(15) 0.0288(6) Uani 1 1 d . . . . .
H01X H 0.862830 0.444984 0.515773 0.035 Uiso 1 1 calc R U . . .
C01Y C 0.68151(14) 0.22851(15) 0.39875(14) 0.0256(6) Uani 1 1 d . . . . .
C01Z C 0.39150(15) 0.20900(15) 0.57132(15) 0.0290(6) Uani 1 1 d . . . . .
C020 C 0.86778(15) 0.43260(15) 0.41088(15) 0.0288(6) Uani 1 1 d . . . . .
O021 O 0.29473(19) 1.35281(17) 1.28634(14) 0.0765(8) Uani 1 1 d . . . . .
C022 C 0.74854(14) 1.31281(14) 0.89889(14) 0.0256(6) Uani 1 1 d . . . . .
C023 C 0.75943(14) 0.07540(16) 0.29358(15) 0.0291(6) Uani 1 1 d . . . . .
H023 H 0.797278 0.052783 0.268091 0.035 Uiso 1 1 calc R U . . .
C024 C 0.71462(15) -0.06378(17) 0.15768(15) 0.0315(6) Uani 1 1 d . . . . .
H024 H 0.702679 -0.021039 0.147717 0.038 Uiso 1 1 calc R U . . .
C025 C 0.87136(15) 1.44604(15) 0.91161(16) 0.0320(6) Uani 1 1 d . . . . .
C026 C 0.39097(14) -0.10071(14) 0.38055(14) 0.0229(5) Uani 1 1 d . . . . .
C027 C 0.29078(15) -0.30745(15) 0.37128(14) 0.0280(6) Uani 1 1 d . . . . .
H027 H 0.306540 -0.351427 0.373747 0.034 Uiso 1 1 calc R U . . .
C028 C 0.93337(15) 0.50428(15) 0.41758(16) 0.0302(6) Uani 1 1 d . . . . .
C029 C 0.51955(14) -0.15091(15) 0.24060(14) 0.0276(6) Uani 1 1 d . . . . .
H029 H 0.537042 -0.182443 0.201684 0.033 Uiso 1 1 calc R U . . .
C02A C 0.61209(14) 0.23478(14) 0.43468(14) 0.0268(6) Uani 1 1 d . . . . .
C02B C 0.77191(16) 0.83205(16) 0.67658(15) 0.0316(6) Uani 1 1 d . . . . .
H02B H 0.785214 0.789409 0.685526 0.038 Uiso 1 1 calc R U . . .
C02C C 0.61606(14) 1.24353(14) 0.92900(14) 0.0256(6) Uani 1 1 d . . . . .
C02D C 0.35368(15) 1.04192(16) 1.01792(15) 0.0330(6) Uani 1 1 d . . . . .
H02D H 0.324905 1.059569 1.056330 0.040 Uiso 1 1 calc R U . . .
C02E C 0.85942(16) 0.82063(17) 0.57203(16) 0.0335(6) Uani 1 1 d . . . . .
C02F C 0.78095(14) 0.34816(15) 0.46718(15) 0.0287(6) Uani 1 1 d . . . . .
H02F H 0.764168 0.335365 0.508608 0.034 Uiso 1 1 calc R U . . .
C02G C 0.59299(15) 0.30527(15) 0.47063(15) 0.0306(6) Uani 1 1 d . . . . .
H02G H 0.622141 0.354448 0.471055 0.037 Uiso 1 1 calc R U . . .
C02H C 0.33901(15) 0.83123(15) 0.86417(14) 0.0266(6) Uani 1 1 d . . . . .
C02I C 0.52839(15) 1.29381(15) 1.00075(15) 0.0311(6) Uani 1 1 d . . . . .
H02I H 0.502286 1.327271 1.030262 0.037 Uiso 1 1 calc R U . . .
C02J C 0.72168(16) 0.86898(15) 0.72020(15) 0.0296(6) Uani 1 1 d . . . . .
H02J H 0.702202 0.851364 0.758753 0.036 Uiso 1 1 calc R U . . .
C02K C 0.74508(14) 0.30076(15) 0.40208(14) 0.0270(6) Uani 1 1 d . . . . .
N02L N 0.96574(15) 1.06666(18) 1.22815(16) 0.0525(7) Uani 1 1 d . . . . .
C02M C 0.52468(15) 0.28741(15) 0.50398(16) 0.0315(6) Uani 1 1 d . . . . .
H02M H 0.498157 0.321898 0.531488 0.038 Uiso 1 1 calc R U . . .
C02N C 0.86321(17) 0.95678(18) 0.92282(16) 0.0374(7) Uani 1 1 d . . . . .
C02O C 0.31380(18) 1.29512(16) 1.16660(16) 0.0367(7) Uani 1 1 d . . . . .
C02P C 0.70494(15) -0.14960(16) 0.23116(15) 0.0316(6) Uani 1 1 d . . . . .
H02P H 0.687265 -0.164338 0.271538 0.038 Uiso 1 1 calc R U . . .
O02Q O 0.19137(17) 0.32952(18) 0.71553(17) 0.0872(10) Uani 1 1 d . . . . .
O02R O 0.30393(18) 0.39185(18) 0.77762(16) 0.0801(9) Uani 1 1 d . . . . .
C02S C 0.36051(16) 0.76614(16) 0.87315(15) 0.0320(6) Uani 1 1 d . . . . .
H02S H 0.414700 0.767850 0.881209 0.038 Uiso 1 1 calc R U . . .
C02T C 0.84568(16) 1.42338(16) 0.97145(16) 0.0350(7) Uani 1 1 d . . . . .
H02T H 0.868863 1.452745 1.016063 0.042 Uiso 1 1 calc R U . . .
C02U C 0.30276(16) 0.69899(16) 0.87031(15) 0.0326(6) Uani 1 1 d . . . . .
H02U H 0.318444 0.656127 0.876140 0.039 Uiso 1 1 calc R U . . .
C02V C 0.34324(15) 0.96884(16) 0.97960(14) 0.0305(6) Uani 1 1 d . . . . .
H02V H 0.306157 0.926479 0.986836 0.037 Uiso 1 1 calc R U . . .
C02W C 0.59653(15) 1.31322(15) 0.96799(15) 0.0322(6) Uani 1 1 d . . . . .
H02W H 0.625639 1.362944 0.970281 0.039 Uiso 1 1 calc R U . . .
C02X C 0.78548(15) 1.35701(15) 0.96499(15) 0.0320(6) Uani 1 1 d . . . . .
H02X H 0.769410 1.341648 1.005448 0.038 Uiso 1 1 calc R U . . .
C02Y C 0.33590(14) -0.03440(15) 0.49162(14) 0.0270(6) Uani 1 1 d . . . . .
H02Y H 0.298534 -0.076132 0.499660 0.032 Uiso 1 1 calc R U . . .
C02Z C 0.25734(15) 0.82694(15) 0.85138(14) 0.0289(6) Uani 1 1 d . . . . .
H02Z H 0.241600 0.869300 0.844335 0.035 Uiso 1 1 calc R U . . .
C030 C 0.77444(16) 1.33647(16) 0.83928(15) 0.0330(6) Uani 1 1 d . . . . .
H030 H 0.750514 1.308025 0.794642 0.040 Uiso 1 1 calc R U . . .
C031 C 0.77630(17) -0.17065(18) 0.12536(16) 0.0373(7) Uani 1 1 d . . . . .
C032 C 0.75917(16) -0.10596(18) 0.11221(16) 0.0363(7) Uani 1 1 d . . . . .
H032 H 0.777862 -0.090748 0.072306 0.044 Uiso 1 1 calc R U . . .
C033 C 0.83578(17) 1.40228(16) 0.84585(16) 0.0357(7) Uani 1 1 d . . . . .
H033 H 0.853141 1.417080 0.805423 0.043 Uiso 1 1 calc R U . . .
C035 C 0.77158(16) 0.32074(16) 0.34080(15) 0.0350(7) Uani 1 1 d . . . . .
H035 H 0.747898 0.290360 0.296657 0.042 Uiso 1 1 calc R U . . .
C036 C 0.93890(17) 1.51704(16) 0.92002(17) 0.0381(7) Uani 1 1 d . . . . .
C037 C 0.74835(17) -0.19259(17) 0.18462(16) 0.0384(7) Uani 1 1 d . . . . .
H037 H 0.758624 -0.236478 0.193489 0.046 Uiso 1 1 calc R U . . .
C038 C 0.30711(18) 0.29671(17) 0.66862(19) 0.0422(8) Uani 1 1 d . . . . .
C039 C 0.41108(17) 1.21946(19) 1.13473(16) 0.0392(7) Uani 1 1 d . . . . .
H039 H 0.448306 1.195634 1.148525 0.047 Uiso 1 1 calc R U . . .
C03A C 0.37236(18) 1.26235(18) 1.18568(16) 0.0411(7) Uani 1 1 d . . . . .
H03A H 0.385885 1.269278 1.233461 0.049 Uiso 1 1 calc R U . . .
C03B C 0.83332(17) 0.38594(17) 0.34530(16) 0.0382(7) Uani 1 1 d . . . . .
H03B H 0.851622 0.398335 0.304085 0.046 Uiso 1 1 calc R U . . .
N03C N 0.96305(17) 0.89607(18) 0.35949(18) 0.0591(8) Uani 1 1 d . . . . .
O03D O 0.9205(2) 1.05491(18) 1.01815(18) 0.0972(11) Uani 1 1 d . . . . .
C03E C 0.33967(17) 1.24789(18) 1.04482(17) 0.0402(7) Uani 1 1 d . . . . .
H03E H 0.329909 1.245049 0.997253 0.048 Uiso 1 1 calc R U . . .
C03F C 0.29828(19) 1.28849(19) 1.09554(18) 0.0452(8) Uani 1 1 d . . . . .
H03F H 0.260064 1.311270 1.081736 0.054 Uiso 1 1 calc R U . . .
C03G C 0.2605(2) 0.34274(18) 0.7268(2) 0.0544(10) Uani 1 1 d . . . . .
C03H C 0.2670(2) 1.33640(19) 1.2238(2) 0.0496(9) Uani 1 1 d . . . . .
O03I O 1.0283(2) 0.8186(2) 0.28082(19) 0.0942(10) Uani 1 1 d . . . . .
C03J C 0.27050(18) 0.2487(2) 0.6083(2) 0.0510(9) Uani 1 1 d . . . . .
H03J H 0.215866 0.243988 0.598698 0.061 Uiso 1 1 calc R U . . .
C03K C 0.8259(2) -0.2161(2) 0.07598(18) 0.0516(9) Uani 1 1 d . . . . .
O03N O 0.9579(2) 1.1860(2) 1.2260(2) 0.1013(12) Uani 1 1 d . . . . .
C03O C 0.31134(17) 0.20558(19) 0.55909(19) 0.0486(9) Uani 1 1 d . . . . .
H03O H 0.283828 0.173637 0.516939 0.058 Uiso 1 1 calc R U . . .
C03P C 0.42832(19) 0.2568(2) 0.63706(17) 0.0470(8) Uani 1 1 d . . . . .
H03P H 0.481902 0.259367 0.648761 0.056 Uiso 1 1 calc R U . . .
C03Q C 0.9005(2) 0.9867(2) 0.9879(2) 0.0658(11) Uani 1 1 d . . . . .
H03Q H 0.911899 0.952694 1.011850 0.079 Uiso 1 1 calc R U . . .
C03R C 0.3869(2) 0.2999(2) 0.68435(18) 0.0506(8) Uani 1 1 d . . . . .
H03R H 0.412776 0.331497 0.727292 0.061 Uiso 1 1 calc R U . . .
C03T C 0.8409(2) 0.8762(2) 0.8916(2) 0.0646(10) Uani 1 1 d . . . . .
H03H H 0.870453 0.863767 0.850336 0.097 Uiso 1 1 calc R U . . .
H03I H 0.784108 0.860286 0.878192 0.097 Uiso 1 1 calc R U . . .
H03K H 0.853169 0.850131 0.925235 0.097 Uiso 1 1 calc R U . . .
C03X C 0.9920(2) 1.0911(3) 1.3031(2) 0.0761(12) Uani 1 1 d . . . . .
H03C H 1.008792 1.146203 1.318329 0.114 Uiso 1 1 calc R U . . .
H03D H 1.036326 1.069853 1.310717 0.114 Uiso 1 1 calc R U . . .
H03G H 0.948078 1.073423 1.329941 0.114 Uiso 1 1 calc R U . . .
C03Y C 0.9673(3) 0.8401(3) 0.3003(3) 0.0754(12) Uani 1 1 d . . . . .
H03Y H 0.919762 0.815785 0.271899 0.090 Uiso 1 1 calc R U . . .
C03Z C 0.9509(3) 1.1165(3) 1.1959(3) 0.0861(16) Uani 1 1 d . . . . .
H03Z H 0.934154 1.098911 1.147896 0.103 Uiso 1 1 calc R U . . .
C040 C 1.0339(2) 0.9362(2) 0.4070(2) 0.0741(12) Uani 1 1 d . . . . .
H04G H 1.026488 0.924553 0.451926 0.111 Uiso 1 1 calc R U . . .
H04H H 1.042181 0.990551 0.413626 0.111 Uiso 1 1 calc R U . . .
H04I H 1.080212 0.920037 0.386913 0.111 Uiso 1 1 calc R U . . .
C041 C 0.8414(2) 1.0067(2) 0.8845(2) 0.0749(12) Uani 1 1 d . . . . .
H04D H 0.783961 1.000618 0.883393 0.112 Uiso 1 1 calc R U . . .
H04E H 0.857741 0.993624 0.836925 0.112 Uiso 1 1 calc R U . . .
H04F H 0.867866 1.059113 0.907815 0.112 Uiso 1 1 calc R U . . .
C043 C 0.8891(2) 0.9140(3) 0.3806(2) 0.0741(12) Uani 1 1 d . . . . .
H04J H 0.846885 0.884842 0.344693 0.111 Uiso 1 1 calc R U . . .
H04K H 0.893925 0.967903 0.386754 0.111 Uiso 1 1 calc R U . . .
H04L H 0.876487 0.901452 0.424509 0.111 Uiso 1 1 calc R U . . .
C046 C 0.9507(2) 0.9845(2) 1.1950(2) 0.0765(12) Uani 1 1 d . . . . .
H04A H 0.997854 0.967128 1.202499 0.115 Uiso 1 1 calc R U . . .
H04B H 0.938263 0.974595 1.144964 0.115 Uiso 1 1 calc R U . . .
H04C H 0.905969 0.957716 1.215544 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N009 1.997(2) . ?
Cu01 N00A 1.987(2) . ?
Cu01 N00E 1.993(2) . ?
Cu01 N00F 1.997(2) . ?
Cu02 N005 1.998(2) . ?
Cu02 N007 1.994(2) . ?
Cu02 N00G 1.986(2) . ?
Cu02 N00I 1.992(2) . ?
O003 H003 0.8200 . ?
O003 C01G 1.264(3) . ?
O004 C028 1.224(3) . ?
N005 C00Q 1.374(3) . ?
N005 C01R 1.378(3) . ?
O006 C01G 1.234(3) . ?
N007 C012 1.381(3) . ?
N007 C014 1.374(3) . ?
O008 C02E 1.241(3) . ?
N009 C00S 1.375(3) . ?
N009 C00U 1.364(3) . ?
N00A C00W 1.377(3) . ?
N00A C01K 1.389(3) . ?
O00B C02E 1.277(3) . ?
O00C C01S 1.236(3) . ?
O00D C01S 1.262(3) . ?
N00E C016 1.380(3) . ?
N00E C01C 1.373(3) . ?
N00F C00Y 1.376(3) . ?
N00F C02C 1.377(3) . ?
N00G C00Z 1.380(3) . ?
N00G C01Q 1.374(3) . ?
O00H H00H 0.8200 . ?
O00H C028 1.278(3) . ?
N00I C00X 1.374(3) . ?
N00I C02A 1.388(3) . ?
O00J H00J 0.8200 . ?
O00J C036 1.261(3) . ?
O00M C036 1.215(3) . ?
O00O C03K 1.245(4) . ?
C00P C01M 1.392(4) . ?
C00P C01S 1.515(3) . ?
C00P C02U 1.380(4) . ?
C00Q C00T 1.389(3) . ?
C00Q C01B 1.441(3) . ?
C00R C018 1.388(4) . ?
C00R C01G 1.503(3) . ?
C00R C027 1.386(3) . ?
C00S C010 1.440(3) . ?
C00S C01H 1.385(4) . ?
C00T C00X 1.392(3) . ?
C00T C01Z 1.503(4) . ?
C00U C017 1.438(3) . ?
C00U C01A 1.398(3) . ?
C00V C00W 1.384(4) . ?
C00V C00Y 1.389(4) . ?
C00V C01V 1.506(4) . ?
C00W C02D 1.445(3) . ?
C00X C02M 1.443(4) . ?
C00Y C02I 1.443(4) . ?
C00Z C011 1.398(3) . ?
C00Z C029 1.439(3) . ?
C010 H010 0.9300 . ?
C010 C017 1.350(4) . ?
C011 C014 1.385(4) . ?
C011 C01W 1.500(4) . ?
C012 C01T 1.439(3) . ?
C012 C01Y 1.389(4) . ?
C013 C01P 1.386(4) . ?
C013 C02B 1.388(4) . ?
C013 C02E 1.514(4) . ?
C014 C023 1.440(3) . ?
C015 C01E 1.377(4) . ?
C015 C01F 1.397(3) . ?
C015 C026 1.503(3) . ?
C016 C01O 1.392(4) . ?
C016 C01U 1.441(4) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01F 1.386(3) . ?
C019 H019 0.9300 . ?
C019 C01C 1.435(3) . ?
C019 C01U 1.355(3) . ?
C01A C01C 1.406(3) . ?
C01A C01L 1.501(3) . ?
C01B H01B 0.9300 . ?
C01B C02Y 1.342(4) . ?
C01D H01D 0.9300 . ?
C01D C01L 1.394(4) . ?
C01D C01P 1.386(3) . ?
C01E H01E 0.9300 . ?
C01E C027 1.380(3) . ?
C01F H01F 0.9300 . ?
C01H C022 1.499(3) . ?
C01H C02C 1.395(3) . ?
C01I H01I 0.9300 . ?
C01I C01Q 1.442(4) . ?
C01I C029 1.352(3) . ?
O01J C03K 1.249(4) . ?
C01K C01O 1.387(4) . ?
C01K C02V 1.440(4) . ?
C01L C02J 1.384(4) . ?
C01M H01M 0.9300 . ?
C01M C02Z 1.390(3) . ?
O01N C03H 1.237(4) . ?
C01O C02H 1.500(3) . ?
C01P H01P 0.9300 . ?
C01Q C026 1.399(3) . ?
C01R C026 1.384(4) . ?
C01R C02Y 1.445(3) . ?
C01T H01T 0.9300 . ?
C01T C023 1.348(4) . ?
C01U H01U 0.9300 . ?
C01V C039 1.382(4) . ?
C01V C03E 1.381(4) . ?
C01W C024 1.386(4) . ?
C01W C02P 1.386(4) . ?
C01X H01X 0.9300 . ?
C01X C020 1.377(4) . ?
C01X C02F 1.372(3) . ?
C01Y C02A 1.394(4) . ?
C01Y C02K 1.502(3) . ?
C01Z C03O 1.373(4) . ?
C01Z C03P 1.406(4) . ?
C020 C028 1.501(3) . ?
C020 C03B 1.386(4) . ?
O021 C03H 1.244(4) . ?
C022 C02X 1.394(4) . ?
C022 C030 1.388(4) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C032 1.382(4) . ?
C025 C02T 1.383(4) . ?
C025 C033 1.380(4) . ?
C025 C036 1.506(4) . ?
C027 H027 0.9300 . ?
C029 H029 0.9300 . ?
C02A C02G 1.428(4) . ?
C02B H02B 0.9300 . ?
C02B C02J 1.384(4) . ?
C02C C02W 1.436(4) . ?
C02D H02D 0.9300 . ?
C02D C02V 1.339(4) . ?
C02F H02F 0.9300 . ?
C02F C02K 1.390(4) . ?
C02G H02G 0.9300 . ?
C02G C02M 1.354(4) . ?
C02H C02S 1.394(4) . ?
C02H C02Z 1.396(4) . ?
C02I H02I 0.9300 . ?
C02I C02W 1.351(4) . ?
C02J H02J 0.9300 . ?
C02K C035 1.391(4) . ?
N02L C03X 1.453(5) . ?
N02L C03Z 1.314(5) . ?
N02L C046 1.454(5) . ?
C02M H02M 0.9300 . ?
C02N C03Q 1.340(5) . ?
C02N C03T 1.419(5) . ?
C02N C041 1.441(5) . ?
C02O C03A 1.382(4) . ?
C02O C03F 1.382(4) . ?
C02O C03H 1.526(4) . ?
C02P H02P 0.9300 . ?
C02P C037 1.387(4) . ?
O02Q C03G 1.156(4) . ?
O02R C03G 1.256(4) . ?
C02S H02S 0.9300 . ?
C02S C02U 1.385(4) . ?
C02T H02T 0.9300 . ?
C02T C02X 1.384(4) . ?
C02U H02U 0.9300 . ?
C02V H02V 0.9300 . ?
C02W H02W 0.9300 . ?
C02X H02X 0.9300 . ?
C02Y H02Y 0.9300 . ?
C02Z H02Z 0.9300 . ?
C030 H030 0.9300 . ?
C030 C033 1.388(4) . ?
C031 C032 1.385(4) . ?
C031 C037 1.377(4) . ?
C031 C03K 1.511(4) . ?
C032 H032 0.9300 . ?
C033 H033 0.9300 . ?
C035 H035 0.9300 . ?
C035 C03B 1.390(4) . ?
C037 H037 0.9300 . ?
C038 C03G 1.576(5) . ?
C038 C03J 1.329(5) . ?
C038 C03R 1.380(4) . ?
C039 H039 0.9300 . ?
C039 C03A 1.381(4) . ?
C03A H03A 0.9300 . ?
C03B H03B 0.9300 . ?
N03C C03Y 1.356(5) . ?
N03C C040 1.447(5) . ?
N03C C043 1.417(5) . ?
O03D C03Q 1.216(5) . ?
C03E H03E 0.9300 . ?
C03E C03F 1.386(4) . ?
C03F H03F 0.9300 . ?
O03I C03Y 1.230(5) . ?
C03J H03J 0.9300 . ?
C03J C03O 1.387(4) . ?
O03N C03Z 1.250(6) . ?
C03O H03O 0.9300 . ?
C03P H03P 0.9300 . ?
C03P C03R 1.373(4) . ?
C03Q H03Q 0.9300 . ?
C03R H03R 0.9300 . ?
C03T H03H 0.9600 . ?
C03T H03I 0.9600 . ?
C03T H03K 0.9600 . ?
C03X H03C 0.9600 . ?
C03X H03D 0.9600 . ?
C03X H03G 0.9600 . ?
C03Y H03Y 0.9300 . ?
C03Z H03Z 0.9300 . ?
C040 H04G 0.9600 . ?
C040 H04H 0.9600 . ?
C040 H04I 0.9600 . ?
C041 H04D 0.9600 . ?
C041 H04E 0.9600 . ?
C041 H04F 0.9600 . ?
C043 H04J 0.9600 . ?
C043 H04K 0.9600 . ?
C043 H04L 0.9600 . ?
C046 H04A 0.9600 . ?
C046 H04B 0.9600 . ?
C046 H04C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00A Cu01 N009 175.00(9) . . ?
N00A Cu01 N00E 90.30(8) . . ?
N00A Cu01 N00F 89.92(8) . . ?
N00E Cu01 N009 90.05(8) . . ?
N00E Cu01 N00F 174.76(9) . . ?
N00F Cu01 N009 90.19(8) . . ?
N007 Cu02 N005 175.61(9) . . ?
N00G Cu02 N005 90.03(8) . . ?
N00G Cu02 N007 90.23(8) . . ?
N00G Cu02 N00I 175.29(8) . . ?
N00I Cu02 N005 89.72(8) . . ?
N00I Cu02 N007 90.38(8) . . ?
C01G O003 H003 109.5 . . ?
C00Q N005 Cu02 126.99(16) . . ?
C00Q N005 C01R 106.3(2) . . ?
C01R N005 Cu02 126.29(17) . . ?
C012 N007 Cu02 126.70(17) . . ?
C014 N007 Cu02 126.38(16) . . ?
C014 N007 C012 106.3(2) . . ?
C00S N009 Cu01 126.57(17) . . ?
C00U N009 Cu01 126.96(16) . . ?
C00U N009 C00S 106.0(2) . . ?
C00W N00A Cu01 127.02(16) . . ?
C00W N00A C01K 106.1(2) . . ?
C01K N00A Cu01 126.65(17) . . ?
C016 N00E Cu01 126.43(17) . . ?
C01C N00E Cu01 127.14(16) . . ?
C01C N00E C016 105.8(2) . . ?
C00Y N00F Cu01 126.73(17) . . ?
C00Y N00F C02C 106.2(2) . . ?
C02C N00F Cu01 126.72(17) . . ?
C00Z N00G Cu02 126.85(16) . . ?
C01Q N00G Cu02 127.12(17) . . ?
C01Q N00G C00Z 105.5(2) . . ?
C028 O00H H00H 109.5 . . ?
C00X N00I Cu02 126.72(16) . . ?
C00X N00I C02A 106.0(2) . . ?
C02A N00I Cu02 126.40(17) . . ?
C036 O00J H00J 109.5 . . ?
C01M C00P C01S 121.2(2) . . ?
C02U C00P C01M 119.3(2) . . ?
C02U C00P C01S 119.5(3) . . ?
N005 C00Q C00T 125.1(2) . . ?
N005 C00Q C01B 109.4(2) . . ?
C00T C00Q C01B 125.4(2) . . ?
C018 C00R C01G 121.7(2) . . ?
C027 C00R C018 119.5(2) . . ?
C027 C00R C01G 118.8(2) . . ?
N009 C00S C010 109.7(2) . . ?
N009 C00S C01H 125.8(2) . . ?
C01H C00S C010 124.5(2) . . ?
C00Q C00T C00X 123.5(2) . . ?
C00Q C00T C01Z 118.9(2) . . ?
C00X C00T C01Z 117.6(2) . . ?
N009 C00U C017 110.2(2) . . ?
N009 C00U C01A 125.5(2) . . ?
C01A C00U C017 124.2(2) . . ?
C00W C00V C00Y 123.8(2) . . ?
C00W C00V C01V 119.2(2) . . ?
C00Y C00V C01V 117.0(2) . . ?
N00A C00W C00V 125.3(2) . . ?
N00A C00W C02D 109.4(2) . . ?
C00V C00W C02D 125.1(2) . . ?
N00I C00X C00T 125.4(2) . . ?
N00I C00X C02M 109.8(2) . . ?
C00T C00X C02M 124.7(2) . . ?
N00F C00Y C00V 125.3(2) . . ?
N00F C00Y C02I 109.9(2) . . ?
C00V C00Y C02I 124.5(2) . . ?
N00G C00Z C011 124.8(2) . . ?
N00G C00Z C029 110.3(2) . . ?
C011 C00Z C029 124.9(2) . . ?
C00S C010 H010 126.5 . . ?
C017 C010 C00S 106.9(2) . . ?
C017 C010 H010 126.5 . . ?
C00Z C011 C01W 117.8(2) . . ?
C014 C011 C00Z 123.7(2) . . ?
C014 C011 C01W 118.4(2) . . ?
N007 C012 C01T 109.3(2) . . ?
N007 C012 C01Y 125.2(2) . . ?
C01Y C012 C01T 125.5(2) . . ?
C01P C013 C02B 119.2(2) . . ?
C01P C013 C02E 119.3(2) . . ?
C02B C013 C02E 121.5(2) . . ?
N007 C014 C011 125.5(2) . . ?
N007 C014 C023 109.7(2) . . ?
C011 C014 C023 124.7(2) . . ?
C01E C015 C01F 118.8(2) . . ?
C01E C015 C026 119.9(2) . . ?
C01F C015 C026 121.3(2) . . ?
N00E C016 C01O 125.1(2) . . ?
N00E C016 C01U 109.6(2) . . ?
C01O C016 C01U 125.1(2) . . ?
C00U C017 H017 126.5 . . ?
C010 C017 C00U 106.9(2) . . ?
C010 C017 H017 126.5 . . ?
C00R C018 H018 119.8 . . ?
C01F C018 C00R 120.4(2) . . ?
C01F C018 H018 119.8 . . ?
C01C C019 H019 126.6 . . ?
C01U C019 H019 126.6 . . ?
C01U C019 C01C 106.8(2) . . ?
C00U C01A C01C 123.5(2) . . ?
C00U C01A C01L 117.4(2) . . ?
C01C C01A C01L 119.0(2) . . ?
C00Q C01B H01B 126.2 . . ?
C02Y C01B C00Q 107.6(2) . . ?
C02Y C01B H01B 126.2 . . ?
N00E C01C C019 110.4(2) . . ?
N00E C01C C01A 124.7(2) . . ?
C01A C01C C019 124.8(2) . . ?
C01L C01D H01D 119.9 . . ?
C01P C01D H01D 119.9 . . ?
C01P C01D C01L 120.2(2) . . ?
C015 C01E H01E 119.2 . . ?
C015 C01E C027 121.5(2) . . ?
C027 C01E H01E 119.2 . . ?
C015 C01F H01F 120.0 . . ?
C018 C01F C015 120.1(2) . . ?
C018 C01F H01F 120.0 . . ?
O003 C01G C00R 115.0(2) . . ?
O006 C01G O003 125.2(2) . . ?
O006 C01G C00R 119.7(2) . . ?
C00S C01H C022 118.1(2) . . ?
C00S C01H C02C 123.8(2) . . ?
C02C C01H C022 118.1(2) . . ?
C01Q C01I H01I 126.5 . . ?
C029 C01I H01I 126.5 . . ?
C029 C01I C01Q 107.0(2) . . ?
N00A C01K C02V 109.2(2) . . ?
C01O C01K N00A 125.2(2) . . ?
C01O C01K C02V 125.5(2) . . ?
C01D C01L C01A 120.6(2) . . ?
C02J C01L C01A 120.4(2) . . ?
C02J C01L C01D 118.9(2) . . ?
C00P C01M H01M 119.7 . . ?
C02Z C01M C00P 120.6(2) . . ?
C02Z C01M H01M 119.7 . . ?
C016 C01O C02H 118.4(2) . . ?
C01K C01O C016 123.8(2) . . ?
C01K C01O C02H 117.8(2) . . ?
C013 C01P H01P 119.7 . . ?
C01D C01P C013 120.5(2) . . ?
C01D C01P H01P 119.7 . . ?
N00G C01Q C01I 110.2(2) . . ?
N00G C01Q C026 124.6(2) . . ?
C026 C01Q C01I 125.0(2) . . ?
N005 C01R C026 125.5(2) . . ?
N005 C01R C02Y 109.4(2) . . ?
C026 C01R C02Y 125.0(2) . . ?
O00C C01S O00D 125.6(2) . . ?
O00C C01S C00P 119.3(2) . . ?
O00D C01S C00P 115.0(2) . . ?
C012 C01T H01T 126.3 . . ?
C023 C01T C012 107.5(2) . . ?
C023 C01T H01T 126.3 . . ?
C016 C01U H01U 126.4 . . ?
C019 C01U C016 107.2(2) . . ?
C019 C01U H01U 126.4 . . ?
C039 C01V C00V 120.4(3) . . ?
C03E C01V C00V 121.4(3) . . ?
C03E C01V C039 118.1(3) . . ?
C024 C01W C011 121.3(2) . . ?
C02P C01W C011 119.9(2) . . ?
C02P C01W C024 118.8(2) . . ?
C020 C01X H01X 119.8 . . ?
C02F C01X H01X 119.8 . . ?
C02F C01X C020 120.4(3) . . ?
C012 C01Y C02A 124.1(2) . . ?
C012 C01Y C02K 117.6(2) . . ?
C02A C01Y C02K 118.3(2) . . ?
C03O C01Z C00T 122.1(3) . . ?
C03O C01Z C03P 116.0(3) . . ?
C03P C01Z C00T 121.9(2) . . ?
C01X C020 C028 119.0(2) . . ?
C01X C020 C03B 119.4(2) . . ?
C03B C020 C028 121.6(2) . . ?
C02X C022 C01H 120.2(2) . . ?
C030 C022 C01H 121.5(2) . . ?
C030 C022 C02X 118.2(2) . . ?
C014 C023 H023 126.4 . . ?
C01T C023 C014 107.1(2) . . ?
C01T C023 H023 126.4 . . ?
C01W C024 H024 119.9 . . ?
C032 C024 C01W 120.3(3) . . ?
C032 C024 H024 119.9 . . ?
C02T C025 C036 118.9(3) . . ?
C033 C025 C02T 119.3(2) . . ?
C033 C025 C036 121.8(3) . . ?
C01Q C026 C015 116.9(2) . . ?
C01R C026 C015 119.4(2) . . ?
C01R C026 C01Q 123.7(2) . . ?
C00R C027 H027 120.1 . . ?
C01E C027 C00R 119.8(2) . . ?
C01E C027 H027 120.1 . . ?
O004 C028 O00H 124.1(2) . . ?
O004 C028 C020 120.6(2) . . ?
O00H C028 C020 115.3(2) . . ?
C00Z C029 H029 126.5 . . ?
C01I C029 C00Z 106.9(2) . . ?
C01I C029 H029 126.5 . . ?
N00I C02A C01Y 124.8(2) . . ?
N00I C02A C02G 109.7(2) . . ?
C01Y C02A C02G 125.3(2) . . ?
C013 C02B H02B 119.9 . . ?
C02J C02B C013 120.2(3) . . ?
C02J C02B H02B 119.9 . . ?
N00F C02C C01H 125.4(2) . . ?
N00F C02C C02W 109.3(2) . . ?
C01H C02C C02W 125.2(2) . . ?
C00W C02D H02D 126.3 . . ?
C02V C02D C00W 107.5(2) . . ?
C02V C02D H02D 126.3 . . ?
O008 C02E O00B 124.7(3) . . ?
O008 C02E C013 118.4(3) . . ?
O00B C02E C013 116.8(2) . . ?
C01X C02F H02F 119.3 . . ?
C01X C02F C02K 121.3(3) . . ?
C02K C02F H02F 119.3 . . ?
C02A C02G H02G 126.2 . . ?
C02M C02G C02A 107.5(2) . . ?
C02M C02G H02G 126.2 . . ?
C02S C02H C01O 120.6(2) . . ?
C02S C02H C02Z 118.3(2) . . ?
C02Z C02H C01O 121.1(2) . . ?
C00Y C02I H02I 126.8 . . ?
C02W C02I C00Y 106.5(2) . . ?
C02W C02I H02I 126.8 . . ?
C01L C02J H02J 119.6 . . ?
C02B C02J C01L 120.9(3) . . ?
C02B C02J H02J 119.6 . . ?
C02F C02K C01Y 120.2(2) . . ?
C02F C02K C035 118.3(2) . . ?
C035 C02K C01Y 121.5(2) . . ?
C03X N02L C046 115.6(3) . . ?
C03Z N02L C03X 120.3(4) . . ?
C03Z N02L C046 123.9(4) . . ?
C00X C02M H02M 126.5 . . ?
C02G C02M C00X 107.0(2) . . ?
C02G C02M H02M 126.5 . . ?
C03Q C02N C03T 121.5(3) . . ?
C03Q C02N C041 119.8(3) . . ?
C03T C02N C041 118.7(3) . . ?
C03A C02O C03F 118.7(3) . . ?
C03A C02O C03H 119.7(3) . . ?
C03F C02O C03H 121.6(3) . . ?
C01W C02P H02P 119.7 . . ?
C01W C02P C037 120.7(3) . . ?
C037 C02P H02P 119.7 . . ?
C02H C02S H02S 119.4 . . ?
C02U C02S C02H 121.3(2) . . ?
C02U C02S H02S 119.4 . . ?
C025 C02T H02T 120.0 . . ?
C025 C02T C02X 120.1(3) . . ?
C02X C02T H02T 120.0 . . ?
C00P C02U C02S 120.2(3) . . ?
C00P C02U H02U 119.9 . . ?
C02S C02U H02U 119.9 . . ?
C01K C02V H02V 126.2 . . ?
C02D C02V C01K 107.7(2) . . ?
C02D C02V H02V 126.2 . . ?
C02C C02W H02W 126.0 . . ?
C02I C02W C02C 107.9(2) . . ?
C02I C02W H02W 126.0 . . ?
C022 C02X H02X 119.4 . . ?
C02T C02X C022 121.1(3) . . ?
C02T C02X H02X 119.4 . . ?
C01B C02Y C01R 107.1(2) . . ?
C01B C02Y H02Y 126.4 . . ?
C01R C02Y H02Y 126.4 . . ?
C01M C02Z C02H 120.3(3) . . ?
C01M C02Z H02Z 119.8 . . ?
C02H C02Z H02Z 119.8 . . ?
C022 C030 H030 119.8 . . ?
C033 C030 C022 120.4(3) . . ?
C033 C030 H030 119.8 . . ?
C032 C031 C03K 120.6(3) . . ?
C037 C031 C032 119.1(3) . . ?
C037 C031 C03K 120.3(3) . . ?
C024 C032 C031 120.8(3) . . ?
C024 C032 H032 119.6 . . ?
C031 C032 H032 119.6 . . ?
C025 C033 C030 120.8(3) . . ?
C025 C033 H033 119.6 . . ?
C030 C033 H033 119.6 . . ?
C02K C035 H035 119.9 . . ?
C03B C035 C02K 120.2(3) . . ?
C03B C035 H035 119.9 . . ?
O00J C036 C025 115.3(3) . . ?
O00M C036 O00J 124.1(3) . . ?
O00M C036 C025 120.6(3) . . ?
C02P C037 H037 119.8 . . ?
C031 C037 C02P 120.3(3) . . ?
C031 C037 H037 119.8 . . ?
C03J C038 C03G 122.5(3) . . ?
C03J C038 C03R 118.6(3) . . ?
C03R C038 C03G 118.5(3) . . ?
C01V C039 H039 119.6 . . ?
C03A C039 C01V 120.7(3) . . ?
C03A C039 H039 119.6 . . ?
C02O C03A H03A 119.6 . . ?
C039 C03A C02O 120.9(3) . . ?
C039 C03A H03A 119.6 . . ?
C020 C03B C035 120.4(3) . . ?
C020 C03B H03B 119.8 . . ?
C035 C03B H03B 119.8 . . ?
C03Y N03C C040 120.7(4) . . ?
C03Y N03C C043 122.2(4) . . ?
C043 N03C C040 117.0(4) . . ?
C01V C03E H03E 119.3 . . ?
C01V C03E C03F 121.4(3) . . ?
C03F C03E H03E 119.3 . . ?
C02O C03F C03E 120.0(3) . . ?
C02O C03F H03F 120.0 . . ?
C03E C03F H03F 120.0 . . ?
O02Q C03G O02R 128.4(4) . . ?
O02Q C03G C038 116.0(3) . . ?
O02R C03G C038 115.5(3) . . ?
O01N C03H O021 125.7(3) . . ?
O01N C03H C02O 117.2(3) . . ?
O021 C03H C02O 117.1(3) . . ?
C038 C03J H03J 119.0 . . ?
C038 C03J C03O 122.0(3) . . ?
C03O C03J H03J 119.0 . . ?
O00O C03K O01J 124.6(3) . . ?
O00O C03K C031 115.7(3) . . ?
O01J C03K C031 119.7(3) . . ?
C01Z C03O C03J 121.4(3) . . ?
C01Z C03O H03O 119.3 . . ?
C03J C03O H03O 119.3 . . ?
C01Z C03P H03P 119.3 . . ?
C03R C03P C01Z 121.4(3) . . ?
C03R C03P H03P 119.3 . . ?
C02N C03Q H03Q 117.5 . . ?
O03D C03Q C02N 125.0(4) . . ?
O03D C03Q H03Q 117.5 . . ?
C038 C03R H03R 119.8 . . ?
C03P C03R C038 120.5(3) . . ?
C03P C03R H03R 119.8 . . ?
C02N C03T H03H 109.5 . . ?
C02N C03T H03I 109.5 . . ?
C02N C03T H03K 109.5 . . ?
H03H C03T H03I 109.5 . . ?
H03H C03T H03K 109.5 . . ?
H03I C03T H03K 109.5 . . ?
N02L C03X H03C 109.5 . . ?
N02L C03X H03D 109.5 . . ?
N02L C03X H03G 109.5 . . ?
H03C C03X H03D 109.5 . . ?
H03C C03X H03G 109.5 . . ?
H03D C03X H03G 109.5 . . ?
N03C C03Y H03Y 117.1 . . ?
O03I C03Y N03C 125.8(4) . . ?
O03I C03Y H03Y 117.1 . . ?
N02L C03Z H03Z 118.1 . . ?
O03N C03Z N02L 123.8(5) . . ?
O03N C03Z H03Z 118.1 . . ?
N03C C040 H04G 109.5 . . ?
N03C C040 H04H 109.5 . . ?
N03C C040 H04I 109.5 . . ?
H04G C040 H04H 109.5 . . ?
H04G C040 H04I 109.5 . . ?
H04H C040 H04I 109.5 . . ?
C02N C041 H04D 109.5 . . ?
C02N C041 H04E 109.5 . . ?
C02N C041 H04F 109.5 . . ?
H04D C041 H04E 109.5 . . ?
H04D C041 H04F 109.5 . . ?
H04E C041 H04F 109.5 . . ?
N03C C043 H04J 109.5 . . ?
N03C C043 H04K 109.5 . . ?
N03C C043 H04L 109.5 . . ?
H04J C043 H04K 109.5 . . ?
H04J C043 H04L 109.5 . . ?
H04K C043 H04L 109.5 . . ?
N02L C046 H04A 109.5 . . ?
N02L C046 H04B 109.5 . . ?
N02L C046 H04C 109.5 . . ?
H04A C046 H04B 109.5 . . ?
H04A C046 H04C 109.5 . . ?
H04B C046 H04C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N009 C00S C010 169.04(17) . . . . ?
Cu01 N009 C00S C01H -13.3(4) . . . . ?
Cu01 N009 C00U C017 -169.09(17) . . . . ?
Cu01 N009 C00U C01A 13.6(4) . . . . ?
Cu01 N00A C00W C00V 14.4(4) . . . . ?
Cu01 N00A C00W C02D -171.22(18) . . . . ?
Cu01 N00A C01K C01O -13.8(4) . . . . ?
Cu01 N00A C01K C02V 170.92(18) . . . . ?
Cu01 N00E C016 C01O -17.5(4) . . . . ?
Cu01 N00E C016 C01U 166.97(17) . . . . ?
Cu01 N00E C01C C019 -167.71(17) . . . . ?
Cu01 N00E C01C C01A 15.3(4) . . . . ?
Cu01 N00F C00Y C00V 13.5(4) . . . . ?
Cu01 N00F C00Y C02I -171.66(18) . . . . ?
Cu01 N00F C02C C01H -11.9(4) . . . . ?
Cu01 N00F C02C C02W 171.00(18) . . . . ?
Cu02 N005 C00Q C00T 15.8(4) . . . . ?
Cu02 N005 C00Q C01B -168.25(17) . . . . ?
Cu02 N005 C01R C026 -15.6(4) . . . . ?
Cu02 N005 C01R C02Y 168.32(17) . . . . ?
Cu02 N007 C012 C01T 167.78(18) . . . . ?
Cu02 N007 C012 C01Y -14.2(4) . . . . ?
Cu02 N007 C014 C011 16.3(4) . . . . ?
Cu02 N007 C014 C023 -167.41(18) . . . . ?
Cu02 N00G C00Z C011 14.9(4) . . . . ?
Cu02 N00G C00Z C029 -168.05(17) . . . . ?
Cu02 N00G C01Q C01I 167.15(17) . . . . ?
Cu02 N00G C01Q C026 -17.2(4) . . . . ?
Cu02 N00I C00X C00T 16.9(4) . . . . ?
Cu02 N00I C00X C02M -166.99(18) . . . . ?
Cu02 N00I C02A C01Y -16.8(4) . . . . ?
Cu02 N00I C02A C02G 167.07(18) . . . . ?
N005 C00Q C00T C00X -7.9(4) . . . . ?
N005 C00Q C00T C01Z 169.4(2) . . . . ?
N005 C00Q C01B C02Y -2.9(3) . . . . ?
N005 C01R C026 C015 -171.4(2) . . . . ?
N005 C01R C026 C01Q 9.6(4) . . . . ?
N005 C01R C02Y C01B 2.9(3) . . . . ?
N007 C012 C01T C023 1.7(3) . . . . ?
N007 C012 C01Y C02A 8.2(4) . . . . ?
N007 C012 C01Y C02K -173.1(2) . . . . ?
N007 C014 C023 C01T -2.8(3) . . . . ?
N009 C00S C010 C017 2.5(3) . . . . ?
N009 C00S C01H C022 -174.6(2) . . . . ?
N009 C00S C01H C02C 7.5(4) . . . . ?
N009 C00U C017 C010 -2.2(3) . . . . ?
N009 C00U C01A C01C -4.4(4) . . . . ?
N009 C00U C01A C01L 177.3(2) . . . . ?
N00A C00W C02D C02V -2.0(3) . . . . ?
N00A C01K C01O C016 7.8(4) . . . . ?
N00A C01K C01O C02H -172.5(2) . . . . ?
N00A C01K C02V C02D 2.9(3) . . . . ?
N00E C016 C01O C01K 8.7(4) . . . . ?
N00E C016 C01O C02H -171.1(2) . . . . ?
N00E C016 C01U C019 3.6(3) . . . . ?
N00F C00Y C02I C02W -0.8(3) . . . . ?
N00F C02C C02W C02I 2.7(3) . . . . ?
N00G C00Z C011 C014 -10.7(4) . . . . ?
N00G C00Z C011 C01W 169.2(2) . . . . ?
N00G C00Z C029 C01I -1.6(3) . . . . ?
N00G C01Q C026 C015 -171.4(2) . . . . ?
N00G C01Q C026 C01R 7.6(4) . . . . ?
N00I C00X C02M C02G -1.6(3) . . . . ?
N00I C02A C02G C02M 1.5(3) . . . . ?
C00P C01M C02Z C02H -0.6(4) . . . . ?
C00Q N005 C01R C026 171.5(2) . . . . ?
C00Q N005 C01R C02Y -4.6(3) . . . . ?
C00Q C00T C00X N00I -9.3(4) . . . . ?
C00Q C00T C00X C02M 175.2(3) . . . . ?
C00Q C00T C01Z C03O -61.1(4) . . . . ?
C00Q C00T C01Z C03P 118.2(3) . . . . ?
C00Q C01B C02Y C01R 0.0(3) . . . . ?
C00R C018 C01F C015 -1.2(4) . . . . ?
C00S N009 C00U C017 3.7(3) . . . . ?
C00S N009 C00U C01A -173.6(2) . . . . ?
C00S C010 C017 C00U -0.2(3) . . . . ?
C00S C01H C022 C02X -117.6(3) . . . . ?
C00S C01H C022 C030 59.0(4) . . . . ?
C00S C01H C02C N00F 5.8(4) . . . . ?
C00S C01H C02C C02W -177.6(3) . . . . ?
C00T C00Q C01B C02Y 173.0(2) . . . . ?
C00T C00X C02M C02G 174.5(3) . . . . ?
C00T C01Z C03O C03J -178.8(3) . . . . ?
C00T C01Z C03P C03R 177.8(3) . . . . ?
C00U N009 C00S C010 -3.8(3) . . . . ?
C00U N009 C00S C01H 173.9(3) . . . . ?
C00U C01A C01C N00E -10.7(4) . . . . ?
C00U C01A C01C C019 172.7(3) . . . . ?
C00U C01A C01L C01D -59.7(3) . . . . ?
C00U C01A C01L C02J 116.8(3) . . . . ?
C00V C00W C02D C02V 172.3(3) . . . . ?
C00V C00Y C02I C02W 174.1(3) . . . . ?
C00V C01V C039 C03A 177.1(3) . . . . ?
C00V C01V C03E C03F -179.6(3) . . . . ?
C00W N00A C01K C01O 171.2(2) . . . . ?
C00W N00A C01K C02V -4.1(3) . . . . ?
C00W C00V C00Y N00F -6.0(4) . . . . ?
C00W C00V C00Y C02I 179.8(3) . . . . ?
C00W C00V C01V C039 79.3(3) . . . . ?
C00W C00V C01V C03E -104.0(3) . . . . ?
C00W C02D C02V C01K -0.5(3) . . . . ?
C00X N00I C02A C01Y 173.7(3) . . . . ?
C00X N00I C02A C02G -2.5(3) . . . . ?
C00X C00T C01Z C03O 116.3(3) . . . . ?
C00X C00T C01Z C03P -64.3(4) . . . . ?
C00Y N00F C02C C01H 174.1(3) . . . . ?
C00Y N00F C02C C02W -3.1(3) . . . . ?
C00Y C00V C00W N00A -8.6(4) . . . . ?
C00Y C00V C00W C02D 177.9(3) . . . . ?
C00Y C00V C01V C039 -100.1(3) . . . . ?
C00Y C00V C01V C03E 76.7(3) . . . . ?
C00Y C02I C02W C02C -1.1(3) . . . . ?
C00Z N00G C01Q C01I -4.8(3) . . . . ?
C00Z N00G C01Q C026 170.9(2) . . . . ?
C00Z C011 C014 N007 -5.7(4) . . . . ?
C00Z C011 C014 C023 178.5(3) . . . . ?
C00Z C011 C01W C024 119.0(3) . . . . ?
C00Z C011 C01W C02P -61.6(3) . . . . ?
C010 C00S C01H C022 2.8(4) . . . . ?
C010 C00S C01H C02C -175.1(3) . . . . ?
C011 C00Z C029 C01I 175.5(3) . . . . ?
C011 C014 C023 C01T 173.5(3) . . . . ?
C011 C01W C024 C032 178.3(2) . . . . ?
C011 C01W C02P C037 -179.5(2) . . . . ?
C012 N007 C014 C011 -172.5(3) . . . . ?
C012 N007 C014 C023 3.8(3) . . . . ?
C012 C01T C023 C014 0.6(3) . . . . ?
C012 C01Y C02A N00I 8.1(4) . . . . ?
C012 C01Y C02A C02G -176.4(3) . . . . ?
C012 C01Y C02K C02F -120.1(3) . . . . ?
C012 C01Y C02K C035 57.7(4) . . . . ?
C013 C02B C02J C01L 1.0(4) . . . . ?
C014 N007 C012 C01T -3.4(3) . . . . ?
C014 N007 C012 C01Y 174.6(3) . . . . ?
C014 C011 C01W C024 -61.1(3) . . . . ?
C014 C011 C01W C02P 118.3(3) . . . . ?
C015 C01E C027 C00R -1.6(4) . . . . ?
C016 N00E C01C C019 3.5(3) . . . . ?
C016 N00E C01C C01A -173.5(2) . . . . ?
C016 C01O C02H C02S 65.1(3) . . . . ?
C016 C01O C02H C02Z -116.3(3) . . . . ?
C017 C00U C01A C01C 178.7(3) . . . . ?
C017 C00U C01A C01L 0.4(4) . . . . ?
C018 C00R C01G O003 -19.7(4) . . . . ?
C018 C00R C01G O006 163.4(3) . . . . ?
C018 C00R C027 C01E 1.4(4) . . . . ?
C01A C00U C017 C010 175.1(3) . . . . ?
C01A C01L C02J C02B -175.7(2) . . . . ?
C01B C00Q C00T C00X 176.8(3) . . . . ?
C01B C00Q C00T C01Z -5.9(4) . . . . ?
C01C N00E C016 C01O 171.2(2) . . . . ?
C01C N00E C016 C01U -4.3(3) . . . . ?
C01C C019 C01U C016 -1.4(3) . . . . ?
C01C C01A C01L C01D 121.9(3) . . . . ?
C01C C01A C01L C02J -61.6(3) . . . . ?
C01D C01L C02J C02B 0.9(4) . . . . ?
C01E C015 C01F C018 0.9(4) . . . . ?
C01E C015 C026 C01Q 61.2(3) . . . . ?
C01E C015 C026 C01R -117.8(3) . . . . ?
C01F C015 C01E C027 0.5(4) . . . . ?
C01F C015 C026 C01Q -117.4(3) . . . . ?
C01F C015 C026 C01R 63.5(3) . . . . ?
C01G C00R C018 C01F 177.2(2) . . . . ?
C01G C00R C027 C01E -175.9(2) . . . . ?
C01H C00S C010 C017 -175.3(3) . . . . ?
C01H C022 C02X C02T 177.6(3) . . . . ?
C01H C022 C030 C033 -176.4(3) . . . . ?
C01H C02C C02W C02I -174.5(3) . . . . ?
C01I C01Q C026 C015 3.6(4) . . . . ?
C01I C01Q C026 C01R -177.4(2) . . . . ?
C01K N00A C00W C00V -170.6(3) . . . . ?
C01K N00A C00W C02D 3.7(3) . . . . ?
C01K C01O C02H C02S -114.7(3) . . . . ?
C01K C01O C02H C02Z 63.9(3) . . . . ?
C01L C01A C01C N00E 167.5(2) . . . . ?
C01L C01A C01C C019 -9.0(4) . . . . ?
C01L C01D C01P C013 2.6(4) . . . . ?
C01M C00P C01S O00C 163.1(3) . . . . ?
C01M C00P C01S O00D -19.6(4) . . . . ?
C01M C00P C02U C02S 1.0(4) . . . . ?
C01O C016 C01U C019 -171.9(3) . . . . ?
C01O C01K C02V C02D -172.3(3) . . . . ?
C01O C02H C02S C02U 178.0(3) . . . . ?
C01O C02H C02Z C01M -177.5(2) . . . . ?
C01P C013 C02B C02J -1.2(4) . . . . ?
C01P C013 C02E O008 22.7(4) . . . . ?
C01P C013 C02E O00B -156.7(3) . . . . ?
C01P C01D C01L C01A 173.9(2) . . . . ?
C01P C01D C01L C02J -2.7(4) . . . . ?
C01Q N00G C00Z C011 -173.1(2) . . . . ?
C01Q N00G C00Z C029 3.9(3) . . . . ?
C01Q C01I C029 C00Z -1.4(3) . . . . ?
C01R N005 C00Q C00T -171.3(2) . . . . ?
C01R N005 C00Q C01B 4.7(3) . . . . ?
C01S C00P C01M C02Z 178.0(2) . . . . ?
C01S C00P C02U C02S -177.5(3) . . . . ?
C01T C012 C01Y C02A -174.1(3) . . . . ?
C01T C012 C01Y C02K 4.6(4) . . . . ?
C01U C016 C01O C01K -176.5(3) . . . . ?
C01U C016 C01O C02H 3.7(4) . . . . ?
C01U C019 C01C N00E -1.3(3) . . . . ?
C01U C019 C01C C01A 175.6(2) . . . . ?
C01V C00V C00W N00A 172.1(2) . . . . ?
C01V C00V C00W C02D -1.3(4) . . . . ?
C01V C00V C00Y N00F 173.3(2) . . . . ?
C01V C00V C00Y C02I -0.9(4) . . . . ?
C01V C039 C03A C02O 3.3(5) . . . . ?
C01V C03E C03F C02O 1.9(5) . . . . ?
C01W C011 C014 N007 174.4(2) . . . . ?
C01W C011 C014 C023 -1.3(4) . . . . ?
C01W C024 C032 C031 1.2(4) . . . . ?
C01W C02P C037 C031 1.3(4) . . . . ?
C01X C020 C028 O004 -26.0(4) . . . . ?
C01X C020 C028 O00H 154.8(3) . . . . ?
C01X C020 C03B C035 0.4(4) . . . . ?
C01X C02F C02K C01Y 178.3(2) . . . . ?
C01X C02F C02K C035 0.5(4) . . . . ?
C01Y C012 C01T C023 -176.3(3) . . . . ?
C01Y C02A C02G C02M -174.6(3) . . . . ?
C01Y C02K C035 C03B -176.8(3) . . . . ?
C01Z C00T C00X N00I 173.4(2) . . . . ?
C01Z C00T C00X C02M -2.1(4) . . . . ?
C01Z C03P C03R C038 0.6(5) . . . . ?
C020 C01X C02F C02K -1.6(4) . . . . ?
C022 C01H C02C N00F -172.2(2) . . . . ?
C022 C01H C02C C02W 4.5(4) . . . . ?
C022 C030 C033 C025 -1.0(4) . . . . ?
C024 C01W C02P C037 -0.1(4) . . . . ?
C025 C02T C02X C022 -1.4(4) . . . . ?
C026 C015 C01E C027 -178.3(2) . . . . ?
C026 C015 C01F C018 179.6(2) . . . . ?
C026 C01R C02Y C01B -173.2(2) . . . . ?
C027 C00R C018 C01F 0.0(4) . . . . ?
C027 C00R C01G O003 157.5(2) . . . . ?
C027 C00R C01G O006 -19.3(4) . . . . ?
C028 C020 C03B C035 -178.7(3) . . . . ?
C029 C00Z C011 C014 172.7(3) . . . . ?
C029 C00Z C011 C01W -7.4(4) . . . . ?
C029 C01I C01Q N00G 4.0(3) . . . . ?
C029 C01I C01Q C026 -171.7(2) . . . . ?
C02A N00I C00X C00T -173.6(2) . . . . ?
C02A N00I C00X C02M 2.5(3) . . . . ?
C02A C01Y C02K C02F 58.7(4) . . . . ?
C02A C01Y C02K C035 -123.5(3) . . . . ?
C02A C02G C02M C00X 0.1(3) . . . . ?
C02B C013 C01P C01D -0.6(4) . . . . ?
C02B C013 C02E O008 -156.7(3) . . . . ?
C02B C013 C02E O00B 23.8(4) . . . . ?
C02C N00F C00Y C00V -172.5(3) . . . . ?
C02C N00F C00Y C02I 2.4(3) . . . . ?
C02C C01H C022 C02X 60.4(3) . . . . ?
C02C C01H C022 C030 -123.0(3) . . . . ?
C02E C013 C01P C01D 179.9(2) . . . . ?
C02E C013 C02B C02J 178.3(3) . . . . ?
C02F C01X C020 C028 -179.7(3) . . . . ?
C02F C01X C020 C03B 1.1(4) . . . . ?
C02F C02K C035 C03B 1.0(4) . . . . ?
C02H C02S C02U C00P -0.4(4) . . . . ?
C02K C01Y C02A N00I -170.6(2) . . . . ?
C02K C01Y C02A C02G 4.9(4) . . . . ?
C02K C035 C03B C020 -1.5(5) . . . . ?
C02P C01W C024 C032 -1.2(4) . . . . ?
C02S C02H C02Z C01M 1.2(4) . . . . ?
C02T C025 C033 C030 0.5(4) . . . . ?
C02T C025 C036 O00J 150.6(3) . . . . ?
C02T C025 C036 O00M -30.9(5) . . . . ?
C02U C00P C01M C02Z -0.5(4) . . . . ?
C02U C00P C01S O00C -18.4(4) . . . . ?
C02U C00P C01S O00D 158.9(3) . . . . ?
C02V C01K C01O C016 -177.7(3) . . . . ?
C02V C01K C01O C02H 2.0(4) . . . . ?
C02X C022 C030 C033 0.3(4) . . . . ?
C02Y C01R C026 C015 4.1(4) . . . . ?
C02Y C01R C026 C01Q -174.9(2) . . . . ?
C02Z C02H C02S C02U -0.7(4) . . . . ?
C030 C022 C02X C02T 0.9(4) . . . . ?
C032 C031 C037 C02P -1.2(4) . . . . ?
C032 C031 C03K O00O 34.7(5) . . . . ?
C032 C031 C03K O01J -145.4(3) . . . . ?
C033 C025 C02T C02X 0.7(4) . . . . ?
C033 C025 C036 O00J -28.0(4) . . . . ?
C033 C025 C036 O00M 150.5(3) . . . . ?
C036 C025 C02T C02X -178.0(3) . . . . ?
C036 C025 C033 C030 179.1(3) . . . . ?
C037 C031 C032 C024 0.0(4) . . . . ?
C037 C031 C03K O00O -144.5(3) . . . . ?
C037 C031 C03K O01J 35.4(5) . . . . ?
C038 C03J C03O C01Z 1.6(6) . . . . ?
C039 C01V C03E C03F -2.8(4) . . . . ?
C03A C02O C03F C03E 1.6(5) . . . . ?
C03A C02O C03H O01N -166.5(3) . . . . ?
C03A C02O C03H O021 14.6(5) . . . . ?
C03B C020 C028 O004 153.1(3) . . . . ?
C03B C020 C028 O00H -26.1(4) . . . . ?
C03E C01V C039 C03A 0.2(4) . . . . ?
C03F C02O C03A C039 -4.2(5) . . . . ?
C03F C02O C03H O01N 12.4(5) . . . . ?
C03F C02O C03H O021 -166.4(3) . . . . ?
C03G C038 C03J C03O -176.6(3) . . . . ?
C03G C038 C03R C03P 175.8(3) . . . . ?
C03H C02O C03A C039 174.8(3) . . . . ?
C03H C02O C03F C03E -177.4(3) . . . . ?
C03J C038 C03G O02Q 3.7(5) . . . . ?
C03J C038 C03G O02R -172.9(4) . . . . ?
C03J C038 C03R C03P 2.8(5) . . . . ?
C03K C031 C032 C024 -179.3(3) . . . . ?
C03K C031 C037 C02P 178.0(3) . . . . ?
C03O C01Z C03P C03R -2.8(5) . . . . ?
C03P C01Z C03O C03J 1.8(5) . . . . ?
C03R C038 C03G O02Q -169.0(4) . . . . ?
C03R C038 C03G O02R 14.4(5) . . . . ?
C03R C038 C03J C03O -3.9(5) . . . . ?
C03T C02N C03Q O03D -179.2(4) . . . . ?
C03X N02L C03Z O03N 0.1(6) . . . . ?
C040 N03C C03Y O03I -0.7(7) . . . . ?
C041 C02N C03Q O03D -2.3(6) . . . . ?
C043 N03C C03Y O03I -175.9(4) . . . . ?
C046 N02L C03Z O03N 174.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 -0.606 1849.0 296.4 '6.8 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_252
_database_code_depnum_ccdc_archive 'CCDC 2524104'
loop_
_audit_author_name
_audit_author_address
PCNH
;Nortwest University 
China
;
_audit_update_record             
;
2026-01-19 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_audit_creation_date             2026-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.038(C48 H26 Cu N4 O8), 0.019(C48 H25 Cu N4 O8)'
_chemical_formula_sum            'C2.72 H1.45 Cu0.06 N0.23 O0.45'
_chemical_formula_weight         48.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.9730(3)
_cell_length_b                   19.4512(2)
_cell_length_c                   25.4299(4)
_cell_angle_alpha                74.1310(10)
_cell_angle_beta                 88.5790(10)
_cell_angle_gamma                70.0660(10)
_cell_volume                     8462.0(2)
_cell_formula_units_Z            106
_cell_measurement_reflns_used    35417
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      1.6900
_cell_measurement_theta_max      29.3060
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            101419
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.467
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21618
_reflns_number_total             29847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.876
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1648
_refine_ls_number_reflns         29847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1227P)²+23.7011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C017(H017), C018(H018), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01H(H01H), C01J(H01J), C01S(H01S), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C023(H023), C025(H025), C02C(H02C), C02G(H02G), C02H(H02H),
 C02M(H02M), C02P(H02P), C02S(H02S), C02T(H02T), C02Z(H02Z), C030(H030),
 C034(H034), C035(H035), C037(H037), C039(H039), C03A(H03A), C03B(H03B),
 C03C(H03C), C03D(H03D), C03F(H03F), C03H(H03H), C03J(H03J), C03K(H03K),
 C03M(H03M), C03N(H03N), C03O(H03O), C03Q(H03Q), C03R(H03R), C03S(H03S),
 C03W(H03W), C03X(H03X), C03Z(H03Z), C040(H040), C042(H042), C043(H043),
 C046(H046), C04A(H04A), C04B(H04B), C04D(H04D), C04E(H04E), C04F(H04F),
 C04J(H04J), C04L(H04L), C04M(H04M), C04N(H04N), C04O(H04O), C04P(H04P),
 C04Q(H04Q), C04U(H04U), C04V(H04V), C04W(H04W), C04X(H04X), C053(H053),
 C054(H054), C055(H055), C057(H057), C058(H058), C05A(H05A), C05B(H05B)
2.b Tetrahedral OH refined with riding coordinates:
 O00I(H00I), O00M(H00M), O00O(H00O), O00U(H00U), O013(H013)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu01 Cu -0.06948(2) 0.95067(2) 0.08629(2) 0.01382(12) Uani 1 1 d . . . . .
Cu02 Cu 0.92580(2) 0.61066(2) 0.41932(2) 0.01679(12) Uani 1 1 d . . . . .
Cu03 Cu 0.06039(2) 0.70580(2) 0.24945(2) 0.01688(12) Uani 1 1 d . . . . .
N004 N -0.03901(17) 0.83930(17) 0.09500(13) 0.0163(6) Uani 1 1 d . . . . .
O005 O 0.43454(15) 0.56770(17) 0.09346(14) 0.0339(7) Uani 1 1 d . . . . .
N006 N 0.03607(17) 0.94528(17) 0.07465(12) 0.0157(6) Uani 1 1 d . . . . .
N007 N 0.02984(17) 0.81732(18) 0.23960(13) 0.0189(7) Uani 1 1 d . . . . .
N008 N -0.17685(17) 0.95766(17) 0.09234(12) 0.0158(6) Uani 1 1 d . . . . .
O009 O -0.44608(16) 1.08520(17) 0.24413(14) 0.0374(8) Uani 1 1 d . . . . .
N00A N -0.09874(17) 1.06037(17) 0.08303(13) 0.0178(7) Uani 1 1 d . . . . .
N00B N 0.81852(18) 0.61898(17) 0.42206(13) 0.0200(7) Uani 1 1 d . . . . .
N00C N -0.04532(17) 0.71018(18) 0.26130(13) 0.0196(7) Uani 1 1 d . . . . .
N00D N 0.95576(17) 0.49884(17) 0.42853(13) 0.0188(7) Uani 1 1 d . . . . .
O00E O 1.43334(17) 0.22903(18) 0.44042(16) 0.0422(8) Uani 1 1 d . . . . .
N00F N 0.16747(18) 0.69970(17) 0.24315(13) 0.0182(7) Uani 1 1 d . . . . .
N00G N 0.89750(17) 0.71973(18) 0.41725(13) 0.0180(7) Uani 1 1 d . . . . .
O00H O 1.37102(17) 0.16900(17) 0.40888(15) 0.0397(8) Uani 1 1 d . . . . .
O00I O -0.38166(16) 1.13653(17) 0.28375(15) 0.0383(8) Uani 1 1 d . . . . .
H00I H -0.366190 1.165909 0.261006 0.058 Uiso 1 1 calc R U . . .
N00J N 1.03159(18) 0.60452(17) 0.40979(13) 0.0197(7) Uani 1 1 d . . . . .
N00K N 0.09018(17) 0.59581(18) 0.25335(13) 0.0191(7) Uani 1 1 d . . . . .
O00L O -0.56687(17) 1.33157(18) 0.10316(15) 0.0430(9) Uani 1 1 d . . . . .
O00M O 0.36939(17) 0.51339(17) 0.05829(17) 0.0447(9) Uani 1 1 d . . . . .
H00M H 0.387357 0.472697 0.082051 0.067 Uiso 1 1 calc R U . . .
O00N O -0.25203(18) 0.38944(18) 0.25042(14) 0.0401(8) Uani 1 1 d . . . . .
O00O O 0.50188(17) 0.24216(17) 0.28541(14) 0.0380(8) Uani 1 1 d . . . . .
H00O H 0.522689 0.229130 0.316220 0.057 Uiso 1 1 calc R U . . .
O00P O 0.23952(17) 1.26876(17) 0.08996(14) 0.0370(8) Uani 1 1 d . . . . .
O00Q O 0.61632(19) 0.28236(19) 0.51385(15) 0.0420(8) Uani 1 1 d . . . . .
O00R O -0.37455(19) 0.6157(2) 0.17069(15) 0.0431(8) Uani 1 1 d . . . . .
O00S O 0.3641(2) 1.0416(2) 0.16969(16) 0.0465(9) Uani 1 1 d . . . . .
O00T O 0.55514(18) 0.32059(18) 0.23465(16) 0.0506(10) Uani 1 1 d . . . . .
O00U O 0.48084(19) 1.05079(18) 0.42690(15) 0.0456(9) Uani 1 1 d . . . . .
H00U H 0.477037 1.095185 0.412270 0.068 Uiso 1 1 calc R U . . .
O00V O 1.23106(19) 0.93505(19) 0.41587(16) 0.0443(9) Uani 1 1 d . . . . .
C00W C -0.1626(2) 0.8232(2) 0.10633(15) 0.0167(8) Uani 1 1 d . . . . .
C00X C -0.2052(2) 0.9003(2) 0.09569(15) 0.0180(8) Uani 1 1 d . . . . .
C00Y C 0.1953(2) 0.7568(2) 0.23870(15) 0.0203(8) Uani 1 1 d . . . . .
C00Z C 0.7893(2) 0.5611(2) 0.42699(16) 0.0188(8) Uani 1 1 d . . . . .
C010 C 0.8318(2) 0.4837(2) 0.43934(16) 0.0205(8) Uani 1 1 d . . . . .
O011 O -0.1460(2) 0.29540(19) 0.28687(17) 0.0518(10) Uani 1 1 d . . . . .
C012 C 0.0635(2) 1.0039(2) 0.06543(16) 0.0168(8) Uani 1 1 d . . . . .
O013 O -0.51325(18) 1.41118(17) 0.05591(18) 0.0535(11) Uani 1 1 d . . . . .
H013 H -0.500846 1.412872 0.024595 0.080 Uiso 1 1 calc R U . . .
O014 O 1.1234(2) 1.02511(18) 0.37745(18) 0.0536(10) Uani 1 1 d . . . . .
C015 C 0.1670(2) 0.7479(2) 0.07687(15) 0.0174(8) Uani 1 1 d . . . . .
O016 O 0.13195(19) 1.36222(18) 0.05313(18) 0.0539(11) Uani 1 1 d . . . . .
C017 C -0.2855(2) 0.9314(2) 0.08792(16) 0.0201(8) Uani 1 1 d . . . . .
H017 H -0.317509 0.904512 0.087287 0.024 Uiso 1 1 calc R U . . .
C018 C -0.3062(2) 1.0074(2) 0.08164(16) 0.0207(8) Uani 1 1 d . . . . .
H018 H -0.355097 1.042323 0.075935 0.025 Uiso 1 1 calc R U . . .
C019 C 0.0247(2) 1.0753(2) 0.07326(16) 0.0184(8) Uani 1 1 d . . . . .
C01A C 0.0950(2) 0.8092(2) 0.07943(15) 0.0159(8) Uani 1 1 d . . . . .
C01B C -0.1693(2) 1.1087(2) 0.08761(16) 0.0181(8) Uani 1 1 d . . . . .
C01C C -0.1639(2) 1.1784(2) 0.09433(17) 0.0216(8) Uani 1 1 d . . . . .
H01C H -0.203498 1.220062 0.098743 0.026 Uiso 1 1 calc R U . . .
C01D C 0.1574(2) 0.4765(2) 0.24543(16) 0.0223(9) Uani 1 1 d . . . . .
H01D H 0.197873 0.434455 0.242564 0.027 Uiso 1 1 calc R U . . .
C01E C 0.0435(2) 1.2002(2) 0.03170(16) 0.0193(8) Uani 1 1 d . . . . .
H01E H 0.005298 1.212190 0.004978 0.023 Uiso 1 1 calc R U . . .
C01F C 0.1571(2) 0.9080(2) 0.04805(15) 0.0178(8) Uani 1 1 d . . . . .
H01F H 0.202021 0.877899 0.038020 0.021 Uiso 1 1 calc R U . . .
C01G C -0.0716(2) 0.6515(2) 0.27060(15) 0.0186(8) Uani 1 1 d . . . . .
C01H C 0.8302(2) 0.8389(2) 0.42653(16) 0.0223(9) Uani 1 1 d . . . . .
H01H H 0.790088 0.880893 0.429894 0.027 Uiso 1 1 calc R U . . .
C01I C 0.1509(2) 0.8359(2) 0.22689(16) 0.0224(9) Uani 1 1 d . . . . .
C01J C 1.1541(2) 0.5661(2) 0.38466(16) 0.0210(8) Uani 1 1 d . . . . .
H01J H 1.199572 0.535544 0.375733 0.025 Uiso 1 1 calc R U . . .
C01K C 1.1642(2) 0.4071(2) 0.41538(16) 0.0201(8) Uani 1 1 d . . . . .
C01L C -0.2384(2) 1.0237(2) 0.08547(15) 0.0167(8) Uani 1 1 d . . . . .
C01M C 1.0590(2) 0.6640(2) 0.39936(15) 0.0196(8) Uani 1 1 d . . . . .
C01N C 0.9104(2) 0.4554(2) 0.44176(16) 0.0204(8) Uani 1 1 d . . . . .
C01O C 0.2276(2) 0.5622(2) 0.25208(15) 0.0187(8) Uani 1 1 d . . . . .
C01P C -0.2356(2) 1.0946(2) 0.08547(15) 0.0183(8) Uani 1 1 d . . . . .
C01Q C -0.0840(2) 0.7949(2) 0.10854(16) 0.0182(8) Uani 1 1 d . . . . .
C01R C 1.0907(2) 0.4681(2) 0.41616(15) 0.0185(8) Uani 1 1 d . . . . .
C01S C 0.2394(2) 0.6432(2) 0.04156(16) 0.0196(8) Uani 1 1 d . . . . .
H01S H 0.241695 0.612243 0.018958 0.023 Uiso 1 1 calc R U . . .
C01T C -0.0432(2) 0.8677(2) 0.23874(16) 0.0198(8) Uani 1 1 d . . . . .
C01V C 0.2310(2) 0.7353(2) 0.10927(15) 0.0185(8) Uani 1 1 d . . . . .
H01V H 0.228304 0.765490 0.132484 0.022 Uiso 1 1 calc R U . . .
C01W C 0.6891(2) 0.6685(2) 0.41285(16) 0.0220(8) Uani 1 1 d . . . . .
H01W H 0.640341 0.703624 0.407506 0.026 Uiso 1 1 calc R U . . .
C01X C 0.2966(2) 0.6514(2) 0.25306(16) 0.0220(8) Uani 1 1 d . . . . .
H01X H 0.345504 0.616670 0.258889 0.026 Uiso 1 1 calc R U . . .
C01Y C 0.0849(2) 0.4817(2) 0.24579(16) 0.0223(8) Uani 1 1 d . . . . .
H01Y H 0.065495 0.445146 0.242122 0.027 Uiso 1 1 calc R U . . .
O01Z O 0.6584(2) 0.2493(2) 0.43856(17) 0.0537(10) Uani 1 1 d . . . . .
C020 C 0.0325(2) 0.7890(2) 0.09631(15) 0.0168(8) Uani 1 1 d . . . . .
C021 C 0.09451(19) 0.8845(2) 0.06690(15) 0.0150(7) Uani 1 1 d . . . . .
C022 C 0.1617(2) 0.5468(2) 0.25020(16) 0.0196(8) Uani 1 1 d . . . . .
C023 C 0.0775(2) 1.2526(2) 0.03228(17) 0.0240(9) Uani 1 1 d . . . . .
H023 H 0.061196 1.300047 0.006307 0.029 Uiso 1 1 calc R U . . .
C025 C 0.7084(2) 0.5937(2) 0.42025(16) 0.0217(8) Uani 1 1 d . . . . .
H025 H 0.675627 0.567237 0.420942 0.026 Uiso 1 1 calc R U . . .
C026 C 0.2294(2) 0.6339(2) 0.25032(15) 0.0182(8) Uani 1 1 d . . . . .
C027 C -0.0502(2) 1.0993(2) 0.08402(16) 0.0180(8) Uani 1 1 d . . . . .
C028 C 0.0663(2) 1.1294(2) 0.07087(16) 0.0193(8) Uani 1 1 d . . . . .
C029 C 0.9441(2) 0.7588(2) 0.41776(15) 0.0197(8) Uani 1 1 d . . . . .
C02A C -0.0742(2) 0.5253(2) 0.26621(17) 0.0210(8) Uani 1 1 d . . . . .
C02B C 1.0203(2) 0.7349(2) 0.40729(15) 0.0198(8) Uani 1 1 d . . . . .
C02C C 0.2761(2) 0.7273(2) 0.24566(16) 0.0226(8) Uani 1 1 d . . . . .
H02C H 0.307821 0.754848 0.245172 0.027 Uiso 1 1 calc R U . . .
C02D C 0.3030(2) 0.6308(2) 0.07419(16) 0.0202(8) Uani 1 1 d . . . . .
C02E C 0.0731(2) 0.8617(2) 0.22502(16) 0.0207(8) Uani 1 1 d . . . . .
C02F C -0.0337(2) 0.5802(2) 0.26315(16) 0.0209(8) Uani 1 1 d . . . . .
C02G C 1.0344(2) 0.8614(2) 0.36594(16) 0.0204(8) Uani 1 1 d . . . . .
H02G H 0.993702 0.873414 0.341238 0.024 Uiso 1 1 calc R U . . .
C02H C -0.0919(2) 1.1718(2) 0.09303(16) 0.0220(8) Uani 1 1 d . . . . .
H02H H -0.071943 1.207735 0.097190 0.026 Uiso 1 1 calc R U . . .
C02I C 1.0906(2) 0.5435(2) 0.40347(16) 0.0192(8) Uani 1 1 d . . . . .
C02J C 0.8260(2) 0.7693(2) 0.42058(16) 0.0211(8) Uani 1 1 d . . . . .
C02K C -0.1050(2) 0.8461(2) 0.25562(15) 0.0195(8) Uani 1 1 d . . . . .
C02L C -0.2894(2) 0.6736(2) 0.12454(18) 0.0263(9) Uani 1 1 d . . . . .
C02M C -0.0497(2) 0.4532(2) 0.30359(16) 0.0224(8) Uani 1 1 d . . . . .
H02M H -0.009574 0.439901 0.329080 0.027 Uiso 1 1 calc R U . . .
O02N O 0.4435(2) 1.0402(2) 0.34896(16) 0.0597(11) Uani 1 1 d . . . . .
C02O C 0.3002(2) 0.4981(2) 0.25559(16) 0.0188(8) Uani 1 1 d . . . . .
C02P C 0.9029(2) 0.8319(2) 0.42631(16) 0.0231(9) Uani 1 1 d . . . . .
H02P H 0.923069 0.867481 0.430824 0.028 Uiso 1 1 calc R U . . .
C02Q C 0.7596(2) 0.7554(2) 0.41497(15) 0.0197(8) Uani 1 1 d . . . . .
C02S C 1.2269(2) 0.3976(2) 0.44807(16) 0.0217(8) Uani 1 1 d . . . . .
H02S H 1.222795 0.430162 0.469690 0.026 Uiso 1 1 calc R U . . .
C02T C 1.0665(2) 0.9150(2) 0.36447(17) 0.0250(9) Uani 1 1 d . . . . .
H02T H 1.046129 0.963361 0.340074 0.030 Uiso 1 1 calc R U . . .
C02U C 1.0610(2) 0.7890(2) 0.40360(17) 0.0225(9) Uani 1 1 d . . . . .
C02V C -0.3084(2) 1.1590(2) 0.08338(16) 0.0195(8) Uani 1 1 d . . . . .
C02W C 0.7570(2) 0.6851(2) 0.41461(16) 0.0198(8) Uani 1 1 d . . . . .
O02X O -0.3358(2) 0.5929(3) 0.09191(18) 0.0618(12) Uani 1 1 d . . . . .
C02Y C -0.1782(2) 0.9080(2) 0.25874(16) 0.0216(8) Uani 1 1 d . . . . .
C02Z C -0.2510(2) 0.7609(2) 0.15750(16) 0.0237(9) Uani 1 1 d . . . . .
H02Z H -0.254088 0.787764 0.183132 0.028 Uiso 1 1 calc R U . . .
C030 C -0.1658(2) 0.7472(2) 0.28738(16) 0.0217(8) Uani 1 1 d . . . . .
H030 H -0.210748 0.777144 0.297459 0.026 Uiso 1 1 calc R U . . .
C031 C -0.1047(2) 0.7711(2) 0.26837(15) 0.0199(8) Uani 1 1 d . . . . .
C032 C -0.2039(2) 0.7686(2) 0.11439(16) 0.0197(8) Uani 1 1 d . . . . .
C033 C 0.1920(2) 0.8905(2) 0.21866(17) 0.0248(9) Uani 1 1 d . . . . .
C034 C 0.0332(2) 0.7115(2) 0.11506(16) 0.0190(8) Uani 1 1 d . . . . .
H034 H 0.075207 0.667296 0.120818 0.023 Uiso 1 1 calc R U . . .
C035 C 0.1725(2) 0.7016(2) 0.04257(16) 0.0196(8) Uani 1 1 d . . . . .
H035 H 0.130795 0.709883 0.020040 0.024 Uiso 1 1 calc R U . . .
C036 C 0.6877(2) 0.8207(2) 0.40992(17) 0.0205(8) Uani 1 1 d . . . . .
C037 C 1.0275(2) 0.3717(2) 0.44921(16) 0.0219(8) Uani 1 1 d . . . . .
H037 H 1.069288 0.327216 0.455491 0.026 Uiso 1 1 calc R U . . .
C038 C 0.0430(2) 0.5557(2) 0.25307(16) 0.0197(8) Uani 1 1 d . . . . .
C039 C 0.2980(2) 0.6788(2) 0.10743(16) 0.0224(8) Uani 1 1 d . . . . .
H039 H 0.340294 0.672436 0.128487 0.027 Uiso 1 1 calc R U . . .
C03A C 1.2403(2) 0.2992(2) 0.38585(18) 0.0252(9) Uani 1 1 d . . . . .
H03A H 1.244861 0.264991 0.365480 0.030 Uiso 1 1 calc R U . . .
C03B C 0.1392(2) 0.9810(2) 0.04754(16) 0.0192(8) Uani 1 1 d . . . . .
H03B H 0.169123 1.010995 0.037703 0.023 Uiso 1 1 calc R U . . .
C03C C -0.2411(2) 0.9193(2) 0.22742(16) 0.0239(9) Uani 1 1 d . . . . .
H03C H -0.238180 0.888938 0.204263 0.029 Uiso 1 1 calc R U . . .
C03D C 0.7429(2) 0.4260(2) 0.49280(17) 0.0247(9) Uani 1 1 d . . . . .
H03D H 0.740171 0.455478 0.516556 0.030 Uiso 1 1 calc R U . . .
O03E O 0.3116(3) 1.0743(2) 0.24246(17) 0.0665(12) Uani 1 1 d . . . . .
C03F C 1.1340(2) 0.6408(2) 0.38262(16) 0.0196(8) Uani 1 1 d . . . . .
H03F H 1.163539 0.671197 0.372283 0.023 Uiso 1 1 calc R U . . .
C03G C 1.0285(2) 0.4484(2) 0.43097(15) 0.0196(8) Uani 1 1 d . . . . .
C03H C -0.3095(2) 0.9757(2) 0.22978(17) 0.0241(9) Uani 1 1 d . . . . .
H03H H -0.351753 0.982345 0.208526 0.029 Uiso 1 1 calc R U . . .
C03I C 0.7899(2) 0.4295(2) 0.44962(17) 0.0227(9) Uani 1 1 d . . . . .
C03J C -0.2930(2) 0.7135(2) 0.16223(18) 0.0266(9) Uani 1 1 d . . . . .
H03J H -0.323798 0.708795 0.191043 0.032 Uiso 1 1 calc R U . . .
C03K C -0.2506(2) 1.0096(2) 0.29610(18) 0.0269(9) Uani 1 1 d . . . . .
H03K H -0.253401 1.039775 0.319411 0.032 Uiso 1 1 calc R U . . .
C03L C 0.3751(2) 0.5671(2) 0.07564(18) 0.0260(9) Uani 1 1 d . . . . .
C03M C 0.7004(2) 0.3789(2) 0.50056(18) 0.0284(9) Uani 1 1 d . . . . .
H03M H 0.669303 0.377531 0.529392 0.034 Uiso 1 1 calc R U . . .
C03N C 1.1713(2) 0.3577(2) 0.38328(16) 0.0229(9) Uani 1 1 d . . . . .
H03N H 1.130852 0.363451 0.360519 0.028 Uiso 1 1 calc R U . . .
C03O C 0.9565(2) 0.3755(2) 0.45550(16) 0.0226(9) Uani 1 1 d . . . . .
H03O H 0.939722 0.334498 0.466657 0.027 Uiso 1 1 calc R U . . .
C03P C 0.7035(2) 0.3341(2) 0.46603(18) 0.0287(10) Uani 1 1 d . . . . .
C03Q C -0.0381(2) 0.7152(2) 0.12257(16) 0.0198(8) Uani 1 1 d . . . . .
H03Q H -0.054758 0.674162 0.134578 0.024 Uiso 1 1 calc R U . . .
C03R C -0.0838(2) 0.4015(2) 0.30340(17) 0.0253(9) Uani 1 1 d . . . . .
H03R H -0.065442 0.352854 0.327751 0.030 Uiso 1 1 calc R U . . .
C03S C 0.2841(2) 0.9426(2) 0.17564(18) 0.0291(10) Uani 1 1 d . . . . .
H03S H 0.317930 0.944805 0.148652 0.035 Uiso 1 1 calc R U . . .
C03T C 0.1351(2) 1.2353(2) 0.07098(19) 0.0299(10) Uani 1 1 d . . . . .
C03U C 1.3016(2) 0.2912(2) 0.41790(18) 0.0262(9) Uani 1 1 d . . . . .
C03V C -0.3143(2) 1.0217(2) 0.26376(18) 0.0264(9) Uani 1 1 d . . . . .
C03W C 1.2949(2) 0.3407(2) 0.44883(17) 0.0249(9) Uani 1 1 d . . . . .
H03W H 1.336194 0.335807 0.470338 0.030 Uiso 1 1 calc R U . . .
C03X C -0.1364(2) 0.5453(2) 0.23035(18) 0.0278(9) Uani 1 1 d . . . . .
H03X H -0.153736 0.593483 0.205398 0.033 Uiso 1 1 calc R U . . .
C03Y C 0.2754(3) 0.9878(2) 0.21053(19) 0.0336(11) Uani 1 1 d . . . . .
C03Z C 0.2442(2) 0.8945(2) 0.17972(17) 0.0256(9) Uani 1 1 d . . . . .
H03Z H 0.252330 0.864044 0.156039 0.031 Uiso 1 1 calc R U . . .
C040 C 1.1241(2) 0.7719(2) 0.43740(18) 0.0268(9) Uani 1 1 d . . . . .
H040 H 1.143906 0.723741 0.462146 0.032 Uiso 1 1 calc R U . . .
C042 C -0.0452(2) 0.9453(2) 0.21874(17) 0.0247(9) Uani 1 1 d . . . . .
H042 H -0.087385 0.989307 0.212662 0.030 Uiso 1 1 calc R U . . .
C043 C 0.3206(2) 0.4321(2) 0.30042(17) 0.0264(9) Uani 1 1 d . . . . .
H043 H 0.289892 0.429291 0.329447 0.032 Uiso 1 1 calc R U . . .
C044 C -0.1465(2) 0.4215(2) 0.26658(18) 0.0276(9) Uani 1 1 d . . . . .
C045 C 0.4331(2) 0.3739(2) 0.25905(17) 0.0218(8) Uani 1 1 d . . . . .
C046 C -0.3564(2) 1.1536(2) 0.12508(18) 0.0291(10) Uani 1 1 d . . . . .
H046 H -0.344479 1.109141 0.153960 0.035 Uiso 1 1 calc R U . . .
C047 C 1.3751(2) 0.2256(2) 0.42328(19) 0.0289(10) Uani 1 1 d . . . . .
C048 C 1.1291(2) 0.8976(2) 0.39905(18) 0.0283(9) Uani 1 1 d . . . . .
C049 C -0.3867(2) 1.0843(2) 0.26343(19) 0.0299(10) Uani 1 1 d . . . . .
C04A C -0.2416(3) 0.6787(2) 0.08323(19) 0.0309(10) Uani 1 1 d . . . . .
H04A H -0.237721 0.650511 0.058362 0.037 Uiso 1 1 calc R U . . .
C04B C 0.7511(3) 0.3361(2) 0.42362(19) 0.0330(10) Uani 1 1 d . . . . .
H04B H 0.754061 0.306032 0.400210 0.040 Uiso 1 1 calc R U . . .
C04C C -0.3371(2) 0.6226(2) 0.13043(19) 0.0306(10) Uani 1 1 d . . . . .
C04D C -0.1475(2) 0.6749(2) 0.28825(16) 0.0220(8) Uani 1 1 d . . . . .
H04D H -0.177378 0.644842 0.298215 0.026 Uiso 1 1 calc R U . . .
C04E C -0.1832(2) 0.9533(2) 0.29384(17) 0.0239(9) Uani 1 1 d . . . . .
H04E H -0.141199 0.945479 0.315808 0.029 Uiso 1 1 calc R U . . .
C04F C 0.0270(2) 0.9413(2) 0.21059(17) 0.0245(9) Uani 1 1 d . . . . .
H04F H 0.043582 0.982291 0.198016 0.029 Uiso 1 1 calc R U . . .
C04G C -0.4408(2) 1.2809(2) 0.0813(2) 0.0277(10) Uani 1 1 d . . . . .
C04H C 0.5031(2) 0.3073(2) 0.25963(19) 0.0294(10) Uani 1 1 d . . . . .
C04J C -0.1732(2) 0.4946(2) 0.23106(18) 0.0292(10) Uani 1 1 d . . . . .
H04J H -0.215918 0.509715 0.207639 0.035 Uiso 1 1 calc R U . . .
C04K C 0.6552(3) 0.2843(2) 0.4734(2) 0.0338(11) Uani 1 1 d . . . . .
C04L C 0.7943(2) 0.3829(2) 0.41600(18) 0.0279(9) Uani 1 1 d . . . . .
H04L H 0.826599 0.382975 0.387898 0.033 Uiso 1 1 calc R U . . .
C04M C 0.1247(2) 1.1114(2) 0.10906(19) 0.0311(10) Uani 1 1 d . . . . .
H04M H 0.140849 1.064106 0.135131 0.037 Uiso 1 1 calc R U . . .
C04N C 0.5989(2) 0.9115(2) 0.44765(18) 0.0295(10) Uani 1 1 d . . . . .
H04N H 0.584064 0.930331 0.477589 0.035 Uiso 1 1 calc R U . . .
C04O C 0.3461(2) 0.4997(2) 0.21247(18) 0.0299(10) Uani 1 1 d . . . . .
H04O H 0.332996 0.542046 0.181891 0.036 Uiso 1 1 calc R U . . .
C04P C 0.3867(2) 0.3706(2) 0.30173(19) 0.0297(10) Uani 1 1 d . . . . .
H04P H 0.399402 0.327167 0.331519 0.036 Uiso 1 1 calc R U . . .
C04Q C 1.1585(2) 0.8248(2) 0.43536(19) 0.0298(10) Uani 1 1 d . . . . .
H04Q H 1.201310 0.811696 0.458244 0.036 Uiso 1 1 calc R U . . .
C04R C 0.5563(2) 0.9465(2) 0.39823(19) 0.0292(10) Uani 1 1 d . . . . .
C04S C 1.1648(3) 0.9566(3) 0.3980(2) 0.0357(11) Uani 1 1 d . . . . .
C04U C 0.1597(3) 1.1639(3) 0.1087(2) 0.0362(11) Uani 1 1 d . . . . .
H04U H 0.199906 1.150861 0.134052 0.043 Uiso 1 1 calc R U . . .
C04V C -0.4222(2) 1.2141(2) 0.12392(18) 0.0316(10) Uani 1 1 d . . . . .
H04V H -0.454149 1.209833 0.152023 0.038 Uiso 1 1 calc R U . . .
C04W C 0.6629(2) 0.8493(2) 0.45299(18) 0.0291(10) Uani 1 1 d . . . . .
H04W H 0.690156 0.825963 0.486882 0.035 Uiso 1 1 calc R U . . .
C04X C -0.3269(2) 1.2269(2) 0.0417(2) 0.0355(11) Uani 1 1 d . . . . .
H04X H -0.294437 1.232157 0.014050 0.043 Uiso 1 1 calc R U . . .
C04Y C -0.1834(3) 0.3634(3) 0.2676(2) 0.0335(10) Uani 1 1 d . . . . .
C04Z C 0.3204(3) 1.0388(3) 0.2067(2) 0.0387(12) Uani 1 1 d . . . . .
C050 C -0.5124(2) 1.3459(2) 0.0799(2) 0.0352(11) Uani 1 1 d . . . . .
C052 C 0.1691(3) 1.2952(3) 0.0704(2) 0.0363(11) Uani 1 1 d . . . . .
C053 C -0.1992(2) 0.7255(2) 0.07838(18) 0.0274(9) Uani 1 1 d . . . . .
H053 H -0.166907 0.727944 0.050348 0.033 Uiso 1 1 calc R U . . .
C054 C 0.4122(2) 0.4377(2) 0.21467(18) 0.0302(10) Uani 1 1 d . . . . .
H054 H 0.442589 0.439786 0.185460 0.036 Uiso 1 1 calc R U . . .
C055 C 0.2211(3) 0.9864(3) 0.24873(19) 0.0364(11) Uani 1 1 d . . . . .
H055 H 0.212712 1.017826 0.271734 0.044 Uiso 1 1 calc R U . . .
C056 C 0.4878(2) 1.0163(2) 0.3912(2) 0.0319(10) Uani 1 1 d . . . . .
C057 C -0.3919(3) 1.2861(3) 0.0406(2) 0.0410(12) Uani 1 1 d . . . . .
H057 H -0.403470 1.330741 0.011885 0.049 Uiso 1 1 calc R U . . .
C058 C 0.6432(3) 0.8549(3) 0.3590(2) 0.0386(11) Uani 1 1 d . . . . .
H058 H 0.657493 0.835252 0.329369 0.046 Uiso 1 1 calc R U . . .
C05A C 0.1803(3) 0.9394(2) 0.25268(18) 0.0316(10) Uani 1 1 d . . . . .
H05A H 0.144186 0.939726 0.278133 0.038 Uiso 1 1 calc R U . . .
C05B C 0.5793(3) 0.9169(3) 0.3543(2) 0.0396(11) Uani 1 1 d . . . . .
H05B H 0.550570 0.939742 0.320958 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N004 1.991(3) . ?
Cu01 N006 1.988(3) . ?
Cu01 N008 2.000(3) . ?
Cu01 N00A 1.991(3) . ?
Cu02 N00B 1.987(3) . ?
Cu02 N00D 1.998(3) . ?
Cu02 N00G 1.989(3) . ?
Cu02 N00J 1.982(3) . ?
Cu03 N007 1.989(3) . ?
Cu03 N00C 1.997(3) . ?
Cu03 N00F 1.999(3) . ?
Cu03 N00K 1.992(3) . ?
N004 C01Q 1.386(5) . ?
N004 C020 1.370(5) . ?
O005 C03L 1.231(5) . ?
N006 C012 1.372(5) . ?
N006 C021 1.374(4) . ?
N007 C01T 1.395(5) . ?
N007 C02E 1.360(5) . ?
N008 C00X 1.376(5) . ?
N008 C01L 1.381(4) . ?
O009 C049 1.232(5) . ?
N00A C01B 1.373(5) . ?
N00A C027 1.381(5) . ?
N00B C00Z 1.391(5) . ?
N00B C02W 1.381(5) . ?
N00C C01G 1.357(5) . ?
N00C C031 1.379(5) . ?
N00D C01N 1.375(5) . ?
N00D C03G 1.386(5) . ?
O00E C047 1.227(5) . ?
N00F C00Y 1.360(5) . ?
N00F C026 1.382(5) . ?
N00G C029 1.350(5) . ?
N00G C02J 1.386(5) . ?
O00H C047 1.277(5) . ?
O00I H00I 0.8200 . ?
O00I C049 1.291(5) . ?
N00J C01M 1.385(5) . ?
N00J C02I 1.371(5) . ?
N00K C022 1.383(5) . ?
N00K C038 1.374(5) . ?
O00L C050 1.254(5) . ?
O00M H00M 0.8200 . ?
O00M C03L 1.277(5) . ?
O00N C04Y 1.266(5) . ?
O00O H00O 0.8200 . ?
O00O C04H 1.266(5) . ?
O00P C052 1.312(5) . ?
O00Q C04K 1.250(6) . ?
O00R C04C 1.235(6) . ?
O00S C04Z 1.242(6) . ?
O00T C04H 1.223(5) . ?
O00U H00U 0.8200 . ?
O00U C056 1.249(5) . ?
O00V C04S 1.237(6) . ?
C00W C00X 1.392(5) . ?
C00W C01Q 1.398(5) . ?
C00W C032 1.493(5) . ?
C00X C017 1.431(5) . ?
C00Y C01I 1.430(5) . ?
C00Y C02C 1.439(6) . ?
C00Z C010 1.393(5) . ?
C00Z C025 1.441(5) . ?
C010 C01N 1.399(5) . ?
C010 C03I 1.492(6) . ?
O011 C04Y 1.231(6) . ?
C012 C019 1.398(5) . ?
C012 C03B 1.451(5) . ?
O013 H013 0.8200 . ?
O013 C050 1.243(6) . ?
O014 C04S 1.261(6) . ?
C015 C01A 1.491(5) . ?
C015 C01V 1.395(5) . ?
C015 C035 1.394(5) . ?
O016 C052 1.210(6) . ?
C017 H017 0.9300 . ?
C017 C018 1.358(5) . ?
C018 H018 0.9300 . ?
C018 C01L 1.439(5) . ?
C019 C027 1.383(5) . ?
C019 C028 1.505(5) . ?
C01A C020 1.396(5) . ?
C01A C021 1.407(5) . ?
C01B C01C 1.450(5) . ?
C01B C01P 1.379(5) . ?
C01C H01C 0.9300 . ?
C01C C02H 1.328(6) . ?
C01D H01D 0.9300 . ?
C01D C01Y 1.345(6) . ?
C01D C022 1.436(5) . ?
C01E H01E 0.9300 . ?
C01E C023 1.383(6) . ?
C01E C028 1.392(5) . ?
C01F H01F 0.9300 . ?
C01F C021 1.440(5) . ?
C01F C03B 1.339(5) . ?
C01G C02F 1.390(5) . ?
C01G C04D 1.455(5) . ?
C01H H01H 0.9300 . ?
C01H C02J 1.431(5) . ?
C01H C02P 1.340(6) . ?
C01I C02E 1.384(6) . ?
C01I C033 1.489(6) . ?
C01J H01J 0.9300 . ?
C01J C02I 1.446(5) . ?
C01J C03F 1.357(5) . ?
C01K C01R 1.496(5) . ?
C01K C02S 1.398(5) . ?
C01K C03N 1.395(5) . ?
C01L C01P 1.399(5) . ?
C01M C02B 1.392(5) . ?
C01M C03F 1.431(5) . ?
C01N C03O 1.447(5) . ?
C01O C022 1.384(6) . ?
C01O C026 1.395(5) . ?
C01O C02O 1.495(5) . ?
C01P C02V 1.505(5) . ?
C01Q C03Q 1.442(5) . ?
C01R C02I 1.411(5) . ?
C01R C03G 1.375(6) . ?
C01S H01S 0.9300 . ?
C01S C02D 1.395(6) . ?
C01S C035 1.390(5) . ?
C01T C02K 1.395(6) . ?
C01T C042 1.444(5) . ?
C01V H01V 0.9300 . ?
C01V C039 1.378(5) . ?
C01W H01W 0.9300 . ?
C01W C025 1.334(6) . ?
C01W C02W 1.436(6) . ?
C01X H01X 0.9300 . ?
C01X C026 1.435(6) . ?
C01X C02C 1.351(5) . ?
C01Y H01Y 0.9300 . ?
C01Y C038 1.448(5) . ?
O01Z C04K 1.246(6) . ?
C020 C034 1.447(5) . ?
C023 H023 0.9300 . ?
C023 C03T 1.378(6) . ?
C025 H025 0.9300 . ?
C027 C02H 1.441(5) . ?
C028 C04M 1.377(6) . ?
C029 C02B 1.403(5) . ?
C029 C02P 1.444(5) . ?
C02A C02F 1.499(6) . ?
C02A C02M 1.391(6) . ?
C02A C03X 1.387(6) . ?
C02B C02U 1.486(6) . ?
C02C H02C 0.9300 . ?
C02D C039 1.401(6) . ?
C02D C03L 1.492(5) . ?
C02E C04F 1.442(5) . ?
C02F C038 1.410(5) . ?
C02G H02G 0.9300 . ?
C02G C02T 1.367(6) . ?
C02G C02U 1.399(5) . ?
C02H H02H 0.9300 . ?
C02J C02Q 1.394(6) . ?
C02K C02Y 1.513(5) . ?
C02K C031 1.403(6) . ?
C02L C03J 1.376(6) . ?
C02L C04A 1.375(6) . ?
C02L C04C 1.532(6) . ?
C02M H02M 0.9300 . ?
C02M C03R 1.371(6) . ?
O02N C056 1.258(6) . ?
C02O C043 1.407(5) . ?
C02O C04O 1.383(6) . ?
C02P H02P 0.9300 . ?
C02Q C02W 1.387(5) . ?
C02Q C036 1.494(5) . ?
C02S H02S 0.9300 . ?
C02S C03W 1.380(5) . ?
C02T H02T 0.9300 . ?
C02T C048 1.384(6) . ?
C02U C040 1.380(6) . ?
C02V C046 1.386(6) . ?
C02V C04X 1.390(6) . ?
O02X C04C 1.263(6) . ?
C02Y C03C 1.371(6) . ?
C02Y C04E 1.396(5) . ?
C02Z H02Z 0.9300 . ?
C02Z C032 1.405(6) . ?
C02Z C03J 1.391(6) . ?
C030 H030 0.9300 . ?
C030 C031 1.418(6) . ?
C030 C04D 1.324(6) . ?
C032 C053 1.383(6) . ?
C033 C03Z 1.389(6) . ?
C033 C05A 1.414(6) . ?
C034 H034 0.9300 . ?
C034 C03Q 1.341(5) . ?
C035 H035 0.9300 . ?
C036 C04W 1.364(6) . ?
C036 C058 1.425(6) . ?
C037 H037 0.9300 . ?
C037 C03G 1.443(5) . ?
C037 C03O 1.331(6) . ?
C039 H039 0.9300 . ?
C03A H03A 0.9300 . ?
C03A C03N 1.400(5) . ?
C03A C03U 1.377(6) . ?
C03B H03B 0.9300 . ?
C03C H03C 0.9300 . ?
C03C C03H 1.397(5) . ?
C03D H03D 0.9300 . ?
C03D C03I 1.399(6) . ?
C03D C03M 1.387(6) . ?
O03E C04Z 1.261(6) . ?
C03F H03F 0.9300 . ?
C03H H03H 0.9300 . ?
C03H C03V 1.385(6) . ?
C03I C04L 1.388(6) . ?
C03J H03J 0.9300 . ?
C03K H03K 0.9300 . ?
C03K C03V 1.394(6) . ?
C03K C04E 1.384(5) . ?
C03M H03M 0.9300 . ?
C03M C03P 1.385(6) . ?
C03N H03N 0.9300 . ?
C03O H03O 0.9300 . ?
C03P C04B 1.389(6) . ?
C03P C04K 1.519(6) . ?
C03Q H03Q 0.9300 . ?
C03R H03R 0.9300 . ?
C03R C044 1.408(6) . ?
C03S H03S 0.9300 . ?
C03S C03Y 1.382(6) . ?
C03S C03Z 1.373(6) . ?
C03T C04U 1.386(6) . ?
C03T C052 1.508(6) . ?
C03U C03W 1.373(6) . ?
C03U C047 1.514(5) . ?
C03V C049 1.491(5) . ?
C03W H03W 0.9300 . ?
C03X H03X 0.9300 . ?
C03X C04J 1.383(6) . ?
C03Y C04Z 1.496(6) . ?
C03Y C055 1.400(7) . ?
C03Z H03Z 0.9300 . ?
C040 H040 0.9300 . ?
C040 C04Q 1.383(6) . ?
C042 H042 0.9300 . ?
C042 C04F 1.358(6) . ?
C043 H043 0.9300 . ?
C043 C04P 1.401(6) . ?
C044 C04J 1.388(6) . ?
C044 C04Y 1.513(6) . ?
C045 C04H 1.504(5) . ?
C045 C04P 1.382(6) . ?
C045 C054 1.376(6) . ?
C046 H046 0.9300 . ?
C046 C04V 1.388(6) . ?
C048 C04Q 1.393(6) . ?
C048 C04S 1.512(6) . ?
C04A H04A 0.9300 . ?
C04A C053 1.388(6) . ?
C04B H04B 0.9300 . ?
C04B C04L 1.395(6) . ?
C04D H04D 0.9300 . ?
C04E H04E 0.9300 . ?
C04F H04F 0.9300 . ?
C04G C04V 1.386(6) . ?
C04G C050 1.501(5) . ?
C04G C057 1.380(6) . ?
C04J H04J 0.9300 . ?
C04L H04L 0.9300 . ?
C04M H04M 0.9300 . ?
C04M C04U 1.392(6) . ?
C04N H04N 0.9300 . ?
C04N C04R 1.380(6) . ?
C04N C04W 1.367(6) . ?
C04O H04O 0.9300 . ?
C04O C054 1.402(6) . ?
C04P H04P 0.9300 . ?
C04Q H04Q 0.9300 . ?
C04R C056 1.496(6) . ?
C04R C05B 1.387(6) . ?
C04U H04U 0.9300 . ?
C04V H04V 0.9300 . ?
C04W H04W 0.9300 . ?
C04X H04X 0.9300 . ?
C04X C057 1.366(6) . ?
C053 H053 0.9300 . ?
C054 H054 0.9300 . ?
C055 H055 0.9300 . ?
C055 C05A 1.370(6) . ?
C057 H057 0.9300 . ?
C058 H058 0.9300 . ?
C058 C05B 1.369(6) . ?
C05A H05A 0.9300 . ?
C05B H05B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N004 Cu01 N008 89.97(12) . . ?
N004 Cu01 N00A 176.14(13) . . ?
N006 Cu01 N004 90.07(12) . . ?
N006 Cu01 N008 176.00(12) . . ?
N006 Cu01 N00A 90.07(12) . . ?
N00A Cu01 N008 90.15(12) . . ?
N00B Cu02 N00D 89.91(13) . . ?
N00B Cu02 N00G 90.43(13) . . ?
N00G Cu02 N00D 174.98(13) . . ?
N00J Cu02 N00B 175.18(13) . . ?
N00J Cu02 N00D 90.33(13) . . ?
N00J Cu02 N00G 89.75(12) . . ?
N007 Cu03 N00C 90.68(13) . . ?
N007 Cu03 N00F 89.51(12) . . ?
N007 Cu03 N00K 175.80(13) . . ?
N00C Cu03 N00F 176.07(13) . . ?
N00K Cu03 N00C 89.73(13) . . ?
N00K Cu03 N00F 90.36(12) . . ?
C01Q N004 Cu01 127.0(2) . . ?
C020 N004 Cu01 127.1(3) . . ?
C020 N004 C01Q 105.4(3) . . ?
C012 N006 Cu01 127.3(2) . . ?
C012 N006 C021 105.3(3) . . ?
C021 N006 Cu01 126.9(2) . . ?
C01T N007 Cu03 126.3(3) . . ?
C02E N007 Cu03 127.5(3) . . ?
C02E N007 C01T 105.6(3) . . ?
C00X N008 Cu01 127.0(2) . . ?
C00X N008 C01L 106.2(3) . . ?
C01L N008 Cu01 126.2(2) . . ?
C01B N00A Cu01 126.7(3) . . ?
C01B N00A C027 106.4(3) . . ?
C027 N00A Cu01 126.2(2) . . ?
C00Z N00B Cu02 127.5(2) . . ?
C02W N00B Cu02 126.6(3) . . ?
C02W N00B C00Z 105.7(3) . . ?
C01G N00C Cu03 127.1(2) . . ?
C01G N00C C031 105.5(3) . . ?
C031 N00C Cu03 126.9(3) . . ?
C01N N00D Cu02 126.8(2) . . ?
C01N N00D C03G 106.5(3) . . ?
C03G N00D Cu02 126.0(3) . . ?
C00Y N00F Cu03 127.4(2) . . ?
C00Y N00F C026 105.9(3) . . ?
C026 N00F Cu03 126.1(2) . . ?
C029 N00G Cu02 127.4(2) . . ?
C029 N00G C02J 105.6(3) . . ?
C02J N00G Cu02 126.7(3) . . ?
C049 O00I H00I 109.5 . . ?
C01M N00J Cu02 127.1(2) . . ?
C02I N00J Cu02 127.1(3) . . ?
C02I N00J C01M 105.0(3) . . ?
C022 N00K Cu03 126.7(3) . . ?
C038 N00K Cu03 126.9(2) . . ?
C038 N00K C022 105.9(3) . . ?
C03L O00M H00M 109.5 . . ?
C04H O00O H00O 109.5 . . ?
C056 O00U H00U 109.5 . . ?
C00X C00W C01Q 123.7(3) . . ?
C00X C00W C032 117.5(3) . . ?
C01Q C00W C032 118.8(3) . . ?
N008 C00X C00W 125.4(3) . . ?
N008 C00X C017 109.9(3) . . ?
C00W C00X C017 124.7(3) . . ?
N00F C00Y C01I 125.0(4) . . ?
N00F C00Y C02C 110.9(3) . . ?
C01I C00Y C02C 124.0(4) . . ?
N00B C00Z C010 125.0(3) . . ?
N00B C00Z C025 109.1(3) . . ?
C010 C00Z C025 125.8(4) . . ?
C00Z C010 C01N 123.5(4) . . ?
C00Z C010 C03I 117.1(3) . . ?
C01N C010 C03I 119.4(3) . . ?
N006 C012 C019 124.7(3) . . ?
N006 C012 C03B 110.5(3) . . ?
C019 C012 C03B 124.8(3) . . ?
C050 O013 H013 109.5 . . ?
C01V C015 C01A 120.3(3) . . ?
C035 C015 C01A 121.4(3) . . ?
C035 C015 C01V 118.3(3) . . ?
C00X C017 H017 126.3 . . ?
C018 C017 C00X 107.3(3) . . ?
C018 C017 H017 126.3 . . ?
C017 C018 H018 126.5 . . ?
C017 C018 C01L 107.0(3) . . ?
C01L C018 H018 126.5 . . ?
C012 C019 C028 118.9(3) . . ?
C027 C019 C012 123.8(3) . . ?
C027 C019 C028 117.3(3) . . ?
C020 C01A C015 118.6(3) . . ?
C020 C01A C021 123.3(3) . . ?
C021 C01A C015 118.1(3) . . ?
N00A C01B C01C 109.1(3) . . ?
N00A C01B C01P 126.2(3) . . ?
C01P C01B C01C 124.7(3) . . ?
C01B C01C H01C 126.3 . . ?
C02H C01C C01B 107.5(3) . . ?
C02H C01C H01C 126.3 . . ?
C01Y C01D H01D 125.8 . . ?
C01Y C01D C022 108.4(3) . . ?
C022 C01D H01D 125.8 . . ?
C023 C01E H01E 119.8 . . ?
C023 C01E C028 120.4(4) . . ?
C028 C01E H01E 119.8 . . ?
C021 C01F H01F 126.1 . . ?
C03B C01F H01F 126.1 . . ?
C03B C01F C021 107.8(3) . . ?
N00C C01G C02F 126.1(3) . . ?
N00C C01G C04D 109.6(3) . . ?
C02F C01G C04D 124.2(4) . . ?
C02J C01H H01H 126.6 . . ?
C02P C01H H01H 126.6 . . ?
C02P C01H C02J 106.8(3) . . ?
C00Y C01I C033 117.0(4) . . ?
C02E C01I C00Y 122.4(4) . . ?
C02E C01I C033 120.5(3) . . ?
C02I C01J H01J 126.8 . . ?
C03F C01J H01J 126.8 . . ?
C03F C01J C02I 106.4(3) . . ?
C02S C01K C01R 120.3(3) . . ?
C03N C01K C01R 121.0(3) . . ?
C03N C01K C02S 118.7(3) . . ?
N008 C01L C018 109.5(3) . . ?
N008 C01L C01P 125.4(3) . . ?
C01P C01L C018 125.0(3) . . ?
N00J C01M C02B 124.3(4) . . ?
N00J C01M C03F 110.6(3) . . ?
C02B C01M C03F 125.0(4) . . ?
N00D C01N C010 125.5(3) . . ?
N00D C01N C03O 109.3(3) . . ?
C010 C01N C03O 125.1(4) . . ?
C022 C01O C026 123.6(3) . . ?
C022 C01O C02O 117.5(3) . . ?
C026 C01O C02O 118.9(3) . . ?
C01B C01P C01L 123.3(3) . . ?
C01B C01P C02V 118.1(3) . . ?
C01L C01P C02V 118.5(3) . . ?
N004 C01Q C00W 124.9(3) . . ?
N004 C01Q C03Q 109.9(3) . . ?
C00W C01Q C03Q 125.1(3) . . ?
C02I C01R C01K 116.8(3) . . ?
C03G C01R C01K 119.4(3) . . ?
C03G C01R C02I 123.8(3) . . ?
C02D C01S H01S 119.8 . . ?
C035 C01S H01S 119.8 . . ?
C035 C01S C02D 120.5(4) . . ?
N007 C01T C02K 125.0(3) . . ?
N007 C01T C042 109.9(3) . . ?
C02K C01T C042 125.1(3) . . ?
C015 C01V H01V 119.5 . . ?
C039 C01V C015 121.1(4) . . ?
C039 C01V H01V 119.5 . . ?
C025 C01W H01W 126.2 . . ?
C025 C01W C02W 107.7(3) . . ?
C02W C01W H01W 126.2 . . ?
C026 C01X H01X 126.1 . . ?
C02C C01X H01X 126.1 . . ?
C02C C01X C026 107.9(3) . . ?
C01D C01Y H01Y 127.0 . . ?
C01D C01Y C038 106.1(3) . . ?
C038 C01Y H01Y 127.0 . . ?
N004 C020 C01A 125.1(3) . . ?
N004 C020 C034 110.2(3) . . ?
C01A C020 C034 124.7(3) . . ?
N006 C021 C01A 124.9(3) . . ?
N006 C021 C01F 110.0(3) . . ?
C01A C021 C01F 125.0(3) . . ?
N00K C022 C01D 109.2(3) . . ?
N00K C022 C01O 125.8(3) . . ?
C01O C022 C01D 125.0(3) . . ?
C01E C023 H023 119.7 . . ?
C03T C023 C01E 120.6(4) . . ?
C03T C023 H023 119.7 . . ?
C00Z C025 H025 126.1 . . ?
C01W C025 C00Z 107.7(3) . . ?
C01W C025 H025 126.1 . . ?
N00F C026 C01O 125.7(3) . . ?
N00F C026 C01X 109.3(3) . . ?
C01O C026 C01X 124.9(3) . . ?
N00A C027 C019 125.3(3) . . ?
N00A C027 C02H 109.0(3) . . ?
C019 C027 C02H 125.5(4) . . ?
C01E C028 C019 120.2(3) . . ?
C04M C028 C019 120.5(4) . . ?
C04M C028 C01E 119.1(4) . . ?
N00G C029 C02B 125.3(3) . . ?
N00G C029 C02P 110.2(3) . . ?
C02B C029 C02P 124.3(4) . . ?
C02M C02A C02F 121.5(3) . . ?
C03X C02A C02F 120.0(4) . . ?
C03X C02A C02M 118.5(4) . . ?
C01M C02B C029 123.4(4) . . ?
C01M C02B C02U 118.7(3) . . ?
C029 C02B C02U 118.0(3) . . ?
C00Y C02C H02C 127.0 . . ?
C01X C02C C00Y 105.9(4) . . ?
C01X C02C H02C 127.0 . . ?
C01S C02D C039 118.5(3) . . ?
C01S C02D C03L 122.1(4) . . ?
C039 C02D C03L 119.5(4) . . ?
N007 C02E C01I 125.9(3) . . ?
N007 C02E C04F 110.5(3) . . ?
C01I C02E C04F 123.5(4) . . ?
C01G C02F C02A 120.1(3) . . ?
C01G C02F C038 122.8(4) . . ?
C038 C02F C02A 117.1(3) . . ?
C02T C02G H02G 119.1 . . ?
C02T C02G C02U 121.8(4) . . ?
C02U C02G H02G 119.1 . . ?
C01C C02H C027 107.9(3) . . ?
C01C C02H H02H 126.0 . . ?
C027 C02H H02H 126.0 . . ?
N00J C02I C01J 110.7(3) . . ?
N00J C02I C01R 124.6(3) . . ?
C01R C02I C01J 124.6(3) . . ?
N00G C02J C01H 110.0(3) . . ?
N00G C02J C02Q 124.9(3) . . ?
C02Q C02J C01H 125.0(4) . . ?
C01T C02K C02Y 117.9(3) . . ?
C01T C02K C031 124.5(3) . . ?
C031 C02K C02Y 117.6(3) . . ?
C03J C02L C04C 119.2(4) . . ?
C04A C02L C03J 119.4(4) . . ?
C04A C02L C04C 121.4(4) . . ?
C02A C02M H02M 119.5 . . ?
C03R C02M C02A 121.0(4) . . ?
C03R C02M H02M 119.5 . . ?
C043 C02O C01O 121.1(3) . . ?
C04O C02O C01O 120.4(3) . . ?
C04O C02O C043 118.3(3) . . ?
C01H C02P C029 107.1(4) . . ?
C01H C02P H02P 126.4 . . ?
C029 C02P H02P 126.4 . . ?
C02J C02Q C036 116.9(3) . . ?
C02W C02Q C02J 124.0(3) . . ?
C02W C02Q C036 119.1(3) . . ?
C01K C02S H02S 119.4 . . ?
C03W C02S C01K 121.2(4) . . ?
C03W C02S H02S 119.4 . . ?
C02G C02T H02T 119.8 . . ?
C02G C02T C048 120.4(4) . . ?
C048 C02T H02T 119.8 . . ?
C02G C02U C02B 120.1(4) . . ?
C040 C02U C02B 122.6(4) . . ?
C040 C02U C02G 117.3(4) . . ?
C046 C02V C01P 120.6(4) . . ?
C046 C02V C04X 118.3(3) . . ?
C04X C02V C01P 121.0(3) . . ?
N00B C02W C01W 109.7(3) . . ?
N00B C02W C02Q 125.3(4) . . ?
C02Q C02W C01W 124.6(3) . . ?
C03C C02Y C02K 119.8(3) . . ?
C03C C02Y C04E 119.1(3) . . ?
C04E C02Y C02K 121.1(4) . . ?
C032 C02Z H02Z 119.7 . . ?
C03J C02Z H02Z 119.7 . . ?
C03J C02Z C032 120.7(4) . . ?
C031 C030 H030 126.0 . . ?
C04D C030 H030 126.0 . . ?
C04D C030 C031 108.0(3) . . ?
N00C C031 C02K 124.3(4) . . ?
N00C C031 C030 109.9(3) . . ?
C02K C031 C030 125.6(3) . . ?
C02Z C032 C00W 121.5(3) . . ?
C053 C032 C00W 120.9(4) . . ?
C053 C032 C02Z 117.6(4) . . ?
C03Z C033 C01I 123.0(4) . . ?
C03Z C033 C05A 117.3(4) . . ?
C05A C033 C01I 119.7(4) . . ?
C020 C034 H034 126.4 . . ?
C03Q C034 C020 107.2(3) . . ?
C03Q C034 H034 126.4 . . ?
C015 C035 H035 119.5 . . ?
C01S C035 C015 120.9(4) . . ?
C01S C035 H035 119.5 . . ?
C04W C036 C02Q 121.8(4) . . ?
C04W C036 C058 118.3(4) . . ?
C058 C036 C02Q 119.9(4) . . ?
C03G C037 H037 125.9 . . ?
C03O C037 H037 125.9 . . ?
C03O C037 C03G 108.2(3) . . ?
N00K C038 C01Y 110.2(3) . . ?
N00K C038 C02F 124.9(3) . . ?
C02F C038 C01Y 124.6(4) . . ?
C01V C039 C02D 120.7(4) . . ?
C01V C039 H039 119.6 . . ?
C02D C039 H039 119.6 . . ?
C03N C03A H03A 119.3 . . ?
C03U C03A H03A 119.3 . . ?
C03U C03A C03N 121.4(4) . . ?
C012 C03B H03B 126.9 . . ?
C01F C03B C012 106.2(3) . . ?
C01F C03B H03B 126.9 . . ?
C02Y C03C H03C 119.5 . . ?
C02Y C03C C03H 121.0(4) . . ?
C03H C03C H03C 119.5 . . ?
C03I C03D H03D 119.6 . . ?
C03M C03D H03D 119.6 . . ?
C03M C03D C03I 120.7(4) . . ?
C01J C03F C01M 107.1(4) . . ?
C01J C03F H03F 126.4 . . ?
C01M C03F H03F 126.4 . . ?
N00D C03G C037 108.6(3) . . ?
C01R C03G N00D 125.7(4) . . ?
C01R C03G C037 125.7(4) . . ?
C03C C03H H03H 120.0 . . ?
C03V C03H C03C 120.0(4) . . ?
C03V C03H H03H 120.0 . . ?
C03D C03I C010 120.5(4) . . ?
C04L C03I C010 121.5(4) . . ?
C04L C03I C03D 118.0(4) . . ?
C02L C03J C02Z 120.4(4) . . ?
C02L C03J H03J 119.8 . . ?
C02Z C03J H03J 119.8 . . ?
C03V C03K H03K 119.7 . . ?
C04E C03K H03K 119.7 . . ?
C04E C03K C03V 120.6(4) . . ?
O005 C03L O00M 124.0(4) . . ?
O005 C03L C02D 120.7(4) . . ?
O00M C03L C02D 115.2(4) . . ?
C03D C03M H03M 119.5 . . ?
C03P C03M C03D 121.0(4) . . ?
C03P C03M H03M 119.5 . . ?
C01K C03N C03A 119.0(4) . . ?
C01K C03N H03N 120.5 . . ?
C03A C03N H03N 120.5 . . ?
C01N C03O H03O 126.4 . . ?
C037 C03O C01N 107.3(4) . . ?
C037 C03O H03O 126.4 . . ?
C03M C03P C04B 118.8(4) . . ?
C03M C03P C04K 121.1(4) . . ?
C04B C03P C04K 120.2(4) . . ?
C01Q C03Q H03Q 126.4 . . ?
C034 C03Q C01Q 107.1(3) . . ?
C034 C03Q H03Q 126.4 . . ?
C02M C03R H03R 119.8 . . ?
C02M C03R C044 120.4(4) . . ?
C044 C03R H03R 119.8 . . ?
C03Y C03S H03S 119.1 . . ?
C03Z C03S H03S 119.1 . . ?
C03Z C03S C03Y 121.8(4) . . ?
C023 C03T C04U 119.0(4) . . ?
C023 C03T C052 118.4(4) . . ?
C04U C03T C052 122.6(4) . . ?
C03A C03U C047 121.6(4) . . ?
C03W C03U C03A 119.6(4) . . ?
C03W C03U C047 118.7(4) . . ?
C03H C03V C03K 119.0(4) . . ?
C03H C03V C049 119.2(4) . . ?
C03K C03V C049 121.8(4) . . ?
C02S C03W H03W 119.9 . . ?
C03U C03W C02S 120.1(4) . . ?
C03U C03W H03W 119.9 . . ?
C02A C03X H03X 119.4 . . ?
C04J C03X C02A 121.1(4) . . ?
C04J C03X H03X 119.4 . . ?
C03S C03Y C04Z 121.5(5) . . ?
C03S C03Y C055 117.8(4) . . ?
C055 C03Y C04Z 120.7(4) . . ?
C033 C03Z H03Z 119.5 . . ?
C03S C03Z C033 121.1(4) . . ?
C03S C03Z H03Z 119.5 . . ?
C02U C040 H040 119.2 . . ?
C02U C040 C04Q 121.6(4) . . ?
C04Q C040 H040 119.2 . . ?
C01T C042 H042 126.8 . . ?
C04F C042 C01T 106.3(3) . . ?
C04F C042 H042 126.8 . . ?
C02O C043 H043 119.7 . . ?
C04P C043 C02O 120.6(4) . . ?
C04P C043 H043 119.7 . . ?
C03R C044 C04Y 119.3(4) . . ?
C04J C044 C03R 118.6(4) . . ?
C04J C044 C04Y 122.2(4) . . ?
C04P C045 C04H 120.7(4) . . ?
C054 C045 C04H 120.4(4) . . ?
C054 C045 C04P 118.9(3) . . ?
C02V C046 H046 119.8 . . ?
C02V C046 C04V 120.3(4) . . ?
C04V C046 H046 119.8 . . ?
O00E C047 O00H 124.4(4) . . ?
O00E C047 C03U 120.2(4) . . ?
O00H C047 C03U 115.5(4) . . ?
C02T C048 C04Q 118.8(4) . . ?
C02T C048 C04S 120.8(4) . . ?
C04Q C048 C04S 120.4(4) . . ?
O009 C049 O00I 123.7(4) . . ?
O009 C049 C03V 121.2(4) . . ?
O00I C049 C03V 115.1(4) . . ?
C02L C04A H04A 119.7 . . ?
C02L C04A C053 120.5(4) . . ?
C053 C04A H04A 119.7 . . ?
C03P C04B H04B 119.8 . . ?
C03P C04B C04L 120.3(4) . . ?
C04L C04B H04B 119.8 . . ?
O00R C04C C02L 118.5(4) . . ?
O00R C04C O02X 125.8(4) . . ?
O02X C04C C02L 115.7(4) . . ?
C01G C04D H04D 126.7 . . ?
C030 C04D C01G 106.6(4) . . ?
C030 C04D H04D 126.7 . . ?
C02Y C04E H04E 119.9 . . ?
C03K C04E C02Y 120.3(4) . . ?
C03K C04E H04E 119.9 . . ?
C02E C04F H04F 126.3 . . ?
C042 C04F C02E 107.4(4) . . ?
C042 C04F H04F 126.3 . . ?
C04V C04G C050 120.6(4) . . ?
C057 C04G C04V 118.5(4) . . ?
C057 C04G C050 120.9(4) . . ?
O00O C04H C045 116.2(4) . . ?
O00T C04H O00O 126.1(4) . . ?
O00T C04H C045 117.7(4) . . ?
C03X C04J C044 120.3(4) . . ?
C03X C04J H04J 119.9 . . ?
C044 C04J H04J 119.9 . . ?
O00Q C04K C03P 117.0(4) . . ?
O01Z C04K O00Q 126.3(4) . . ?
O01Z C04K C03P 116.7(4) . . ?
C03I C04L C04B 121.2(4) . . ?
C03I C04L H04L 119.4 . . ?
C04B C04L H04L 119.4 . . ?
C028 C04M H04M 119.9 . . ?
C028 C04M C04U 120.2(4) . . ?
C04U C04M H04M 119.9 . . ?
C04R C04N H04N 119.7 . . ?
C04W C04N H04N 119.7 . . ?
C04W C04N C04R 120.6(4) . . ?
C02O C04O H04O 119.9 . . ?
C02O C04O C054 120.3(4) . . ?
C054 C04O H04O 119.9 . . ?
C043 C04P H04P 119.8 . . ?
C045 C04P C043 120.4(4) . . ?
C045 C04P H04P 119.8 . . ?
C040 C04Q C048 120.1(4) . . ?
C040 C04Q H04Q 120.0 . . ?
C048 C04Q H04Q 120.0 . . ?
C04N C04R C056 121.2(4) . . ?
C04N C04R C05B 118.6(4) . . ?
C05B C04R C056 120.1(4) . . ?
O00V C04S O014 125.2(4) . . ?
O00V C04S C048 119.0(4) . . ?
O014 C04S C048 115.8(4) . . ?
C03T C04U C04M 120.6(4) . . ?
C03T C04U H04U 119.7 . . ?
C04M C04U H04U 119.7 . . ?
C046 C04V H04V 119.7 . . ?
C04G C04V C046 120.7(4) . . ?
C04G C04V H04V 119.7 . . ?
C036 C04W C04N 121.7(4) . . ?
C036 C04W H04W 119.1 . . ?
C04N C04W H04W 119.1 . . ?
C02V C04X H04X 119.5 . . ?
C057 C04X C02V 121.1(4) . . ?
C057 C04X H04X 119.5 . . ?
O00N C04Y C044 116.5(4) . . ?
O011 C04Y O00N 125.1(4) . . ?
O011 C04Y C044 118.3(4) . . ?
O00S C04Z O03E 125.3(4) . . ?
O00S C04Z C03Y 118.0(5) . . ?
O03E C04Z C03Y 116.7(5) . . ?
O00L C050 C04G 118.6(4) . . ?
O013 C050 O00L 124.2(4) . . ?
O013 C050 C04G 117.2(4) . . ?
O00P C052 C03T 115.1(4) . . ?
O016 C052 O00P 124.4(4) . . ?
O016 C052 C03T 120.5(4) . . ?
C032 C053 C04A 121.3(4) . . ?
C032 C053 H053 119.3 . . ?
C04A C053 H053 119.3 . . ?
C045 C054 C04O 121.5(4) . . ?
C045 C054 H054 119.2 . . ?
C04O C054 H054 119.2 . . ?
C03Y C055 H055 119.6 . . ?
C05A C055 C03Y 120.9(4) . . ?
C05A C055 H055 119.6 . . ?
O00U C056 O02N 123.2(4) . . ?
O00U C056 C04R 116.6(4) . . ?
O02N C056 C04R 120.0(4) . . ?
C04G C057 H057 119.5 . . ?
C04X C057 C04G 121.1(4) . . ?
C04X C057 H057 119.5 . . ?
C036 C058 H058 120.4 . . ?
C05B C058 C036 119.2(4) . . ?
C05B C058 H058 120.4 . . ?
C033 C05A H05A 119.5 . . ?
C055 C05A C033 121.1(4) . . ?
C055 C05A H05A 119.5 . . ?
C04R C05B H05B 119.3 . . ?
C058 C05B C04R 121.4(4) . . ?
C058 C05B H05B 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N004 C01Q C00W 15.4(5) . . . . ?
Cu01 N004 C01Q C03Q -167.5(3) . . . . ?
Cu01 N004 C020 C01A -15.5(5) . . . . ?
Cu01 N004 C020 C034 167.5(2) . . . . ?
Cu01 N006 C012 C019 13.3(5) . . . . ?
Cu01 N006 C012 C03B -167.9(2) . . . . ?
Cu01 N006 C021 C01A -17.0(5) . . . . ?
Cu01 N006 C021 C01F 167.4(2) . . . . ?
Cu01 N008 C00X C00W 13.5(5) . . . . ?
Cu01 N008 C00X C017 -167.9(3) . . . . ?
Cu01 N008 C01L C018 168.0(3) . . . . ?
Cu01 N008 C01L C01P -15.4(5) . . . . ?
Cu01 N00A C01B C01C 168.4(3) . . . . ?
Cu01 N00A C01B C01P -12.5(6) . . . . ?
Cu01 N00A C027 C019 17.7(6) . . . . ?
Cu01 N00A C027 C02H -167.5(3) . . . . ?
Cu02 N00B C00Z C010 10.4(6) . . . . ?
Cu02 N00B C00Z C025 -172.7(3) . . . . ?
Cu02 N00B C02W C01W 172.8(3) . . . . ?
Cu02 N00B C02W C02Q -14.0(6) . . . . ?
Cu02 N00D C01N C010 15.1(6) . . . . ?
Cu02 N00D C01N C03O -168.2(3) . . . . ?
Cu02 N00D C03G C01R -14.6(5) . . . . ?
Cu02 N00D C03G C037 168.1(3) . . . . ?
Cu02 N00G C029 C02B 15.5(6) . . . . ?
Cu02 N00G C029 C02P -169.1(3) . . . . ?
Cu02 N00G C02J C01H 170.7(3) . . . . ?
Cu02 N00G C02J C02Q -13.6(6) . . . . ?
Cu02 N00J C01M C02B 16.9(5) . . . . ?
Cu02 N00J C01M C03F -166.6(3) . . . . ?
Cu02 N00J C02I C01J 166.2(3) . . . . ?
Cu02 N00J C02I C01R -16.7(6) . . . . ?
Cu03 N007 C01T C02K 13.8(5) . . . . ?
Cu03 N007 C01T C042 -167.3(3) . . . . ?
Cu03 N007 C02E C01I -16.7(6) . . . . ?
Cu03 N007 C02E C04F 167.4(3) . . . . ?
Cu03 N00C C01G C02F -13.5(6) . . . . ?
Cu03 N00C C01G C04D 168.2(3) . . . . ?
Cu03 N00C C031 C02K 15.9(5) . . . . ?
Cu03 N00C C031 C030 -167.3(3) . . . . ?
Cu03 N00F C00Y C01I -13.0(5) . . . . ?
Cu03 N00F C00Y C02C 168.9(3) . . . . ?
Cu03 N00F C026 C01O 14.0(5) . . . . ?
Cu03 N00F C026 C01X -168.8(3) . . . . ?
Cu03 N00K C022 C01D -170.4(3) . . . . ?
Cu03 N00K C022 C01O 10.4(6) . . . . ?
Cu03 N00K C038 C01Y 169.0(3) . . . . ?
Cu03 N00K C038 C02F -16.1(6) . . . . ?
N004 C01Q C03Q C034 -2.9(4) . . . . ?
N004 C020 C034 C03Q 2.8(4) . . . . ?
N006 C012 C019 C027 -9.3(6) . . . . ?
N006 C012 C019 C028 169.7(3) . . . . ?
N006 C012 C03B C01F -2.1(4) . . . . ?
N007 C01T C02K C02Y 172.4(3) . . . . ?
N007 C01T C02K C031 -9.7(6) . . . . ?
N007 C01T C042 C04F -3.2(4) . . . . ?
N007 C02E C04F C042 2.5(5) . . . . ?
N008 C00X C017 C018 -2.0(4) . . . . ?
N008 C01L C01P C01B 6.0(6) . . . . ?
N008 C01L C01P C02V -173.7(3) . . . . ?
N00A C01B C01C C02H 0.8(5) . . . . ?
N00A C01B C01P C01L 8.8(6) . . . . ?
N00A C01B C01P C02V -171.6(4) . . . . ?
N00A C027 C02H C01C -3.4(5) . . . . ?
N00B C00Z C010 C01N -8.1(6) . . . . ?
N00B C00Z C010 C03I 172.7(4) . . . . ?
N00B C00Z C025 C01W -1.5(4) . . . . ?
N00C C01G C02F C02A -170.0(4) . . . . ?
N00C C01G C02F C038 10.6(6) . . . . ?
N00C C01G C04D C030 2.0(4) . . . . ?
N00D C01N C03O C037 -1.5(5) . . . . ?
N00F C00Y C01I C02E 7.7(6) . . . . ?
N00F C00Y C01I C033 -174.6(3) . . . . ?
N00F C00Y C02C C01X 1.5(4) . . . . ?
N00G C029 C02B C01M -5.5(6) . . . . ?
N00G C029 C02B C02U 173.4(4) . . . . ?
N00G C029 C02P C01H -4.9(5) . . . . ?
N00G C02J C02Q C02W 11.4(6) . . . . ?
N00G C02J C02Q C036 -169.5(4) . . . . ?
N00J C01M C02B C029 -11.3(6) . . . . ?
N00J C01M C02B C02U 169.7(4) . . . . ?
N00J C01M C03F C01J -2.2(4) . . . . ?
C00W C00X C017 C018 176.6(4) . . . . ?
C00W C01Q C03Q C034 174.2(4) . . . . ?
C00W C032 C053 C04A -175.3(4) . . . . ?
C00X N008 C01L C018 -3.0(4) . . . . ?
C00X N008 C01L C01P 173.5(4) . . . . ?
C00X C00W C01Q N004 -7.1(6) . . . . ?
C00X C00W C01Q C03Q 176.2(4) . . . . ?
C00X C00W C032 C02Z -61.7(5) . . . . ?
C00X C00W C032 C053 116.0(4) . . . . ?
C00X C017 C018 C01L 0.1(4) . . . . ?
C00Y N00F C026 C01O -174.2(4) . . . . ?
C00Y N00F C026 C01X 3.0(4) . . . . ?
C00Y C01I C02E N007 7.7(6) . . . . ?
C00Y C01I C02E C04F -176.9(4) . . . . ?
C00Y C01I C033 C03Z 56.4(5) . . . . ?
C00Y C01I C033 C05A -121.5(4) . . . . ?
C00Z N00B C02W C01W -2.2(4) . . . . ?
C00Z N00B C02W C02Q 171.1(4) . . . . ?
C00Z C010 C01N N00D -5.2(6) . . . . ?
C00Z C010 C01N C03O 178.7(4) . . . . ?
C00Z C010 C03I C03D -61.0(5) . . . . ?
C00Z C010 C03I C04L 117.0(4) . . . . ?
C010 C00Z C025 C01W 175.4(4) . . . . ?
C010 C01N C03O C037 175.1(4) . . . . ?
C010 C03I C04L C04B -175.7(4) . . . . ?
C012 N006 C021 C01A 170.7(3) . . . . ?
C012 N006 C021 C01F -4.9(4) . . . . ?
C012 C019 C027 N00A -7.0(6) . . . . ?
C012 C019 C027 C02H 179.1(4) . . . . ?
C012 C019 C028 C01E 119.2(4) . . . . ?
C012 C019 C028 C04M -64.2(5) . . . . ?
C015 C01A C020 N004 -172.5(3) . . . . ?
C015 C01A C020 C034 4.1(6) . . . . ?
C015 C01A C021 N006 -170.6(3) . . . . ?
C015 C01A C021 C01F 4.5(5) . . . . ?
C015 C01V C039 C02D -2.1(6) . . . . ?
C017 C018 C01L N008 1.9(4) . . . . ?
C017 C018 C01L C01P -174.7(4) . . . . ?
C018 C01L C01P C01B -178.0(4) . . . . ?
C018 C01L C01P C02V 2.4(6) . . . . ?
C019 C012 C03B C01F 176.7(4) . . . . ?
C019 C027 C02H C01C 171.4(4) . . . . ?
C019 C028 C04M C04U -175.8(4) . . . . ?
C01A C015 C01V C039 180.0(4) . . . . ?
C01A C015 C035 C01S -178.3(4) . . . . ?
C01A C020 C034 C03Q -174.3(4) . . . . ?
C01B N00A C027 C019 -171.0(4) . . . . ?
C01B N00A C027 C02H 3.8(4) . . . . ?
C01B C01C C02H C027 1.5(5) . . . . ?
C01B C01P C02V C046 -117.8(4) . . . . ?
C01B C01P C02V C04X 58.0(5) . . . . ?
C01C C01B C01P C01L -172.2(4) . . . . ?
C01C C01B C01P C02V 7.4(6) . . . . ?
C01D C01Y C038 N00K 3.9(5) . . . . ?
C01D C01Y C038 C02F -171.0(4) . . . . ?
C01E C023 C03T C04U 1.3(6) . . . . ?
C01E C023 C03T C052 -178.9(4) . . . . ?
C01E C028 C04M C04U 0.8(7) . . . . ?
C01G N00C C031 C02K -171.2(4) . . . . ?
C01G N00C C031 C030 5.6(4) . . . . ?
C01G C02F C038 N00K 5.0(6) . . . . ?
C01G C02F C038 C01Y 179.2(4) . . . . ?
C01H C02J C02Q C02W -173.5(4) . . . . ?
C01H C02J C02Q C036 5.6(6) . . . . ?
C01I C00Y C02C C01X -176.6(4) . . . . ?
C01I C02E C04F C042 -173.5(4) . . . . ?
C01I C033 C03Z C03S -176.2(4) . . . . ?
C01I C033 C05A C055 175.3(4) . . . . ?
C01K C01R C02I N00J -170.2(4) . . . . ?
C01K C01R C02I C01J 6.5(6) . . . . ?
C01K C01R C03G N00D -173.5(3) . . . . ?
C01K C01R C03G C037 3.5(6) . . . . ?
C01K C02S C03W C03U -1.2(6) . . . . ?
C01L N008 C00X C00W -175.5(4) . . . . ?
C01L N008 C00X C017 3.1(4) . . . . ?
C01L C01P C02V C046 61.8(5) . . . . ?
C01L C01P C02V C04X -122.4(4) . . . . ?
C01M N00J C02I C01J -4.6(4) . . . . ?
C01M N00J C02I C01R 172.5(4) . . . . ?
C01M C02B C02U C02G 122.5(4) . . . . ?
C01M C02B C02U C040 -59.6(5) . . . . ?
C01N N00D C03G C01R 174.2(4) . . . . ?
C01N N00D C03G C037 -3.2(4) . . . . ?
C01N C010 C03I C03D 119.8(4) . . . . ?
C01N C010 C03I C04L -62.1(5) . . . . ?
C01O C02O C043 C04P 176.3(4) . . . . ?
C01O C02O C04O C054 -176.7(4) . . . . ?
C01P C01B C01C C02H -178.4(4) . . . . ?
C01P C02V C046 C04V 177.7(4) . . . . ?
C01P C02V C04X C057 -178.1(4) . . . . ?
C01Q N004 C020 C01A 172.5(4) . . . . ?
C01Q N004 C020 C034 -4.5(4) . . . . ?
C01Q C00W C00X N008 -8.0(6) . . . . ?
C01Q C00W C00X C017 173.6(4) . . . . ?
C01Q C00W C032 C02Z 119.8(4) . . . . ?
C01Q C00W C032 C053 -62.5(5) . . . . ?
C01R C01K C02S C03W 178.7(4) . . . . ?
C01R C01K C03N C03A -177.0(4) . . . . ?
C01S C02D C039 C01V 2.2(6) . . . . ?
C01S C02D C03L O005 162.2(4) . . . . ?
C01S C02D C03L O00M -19.0(6) . . . . ?
C01T N007 C02E C01I 171.5(4) . . . . ?
C01T N007 C02E C04F -4.4(4) . . . . ?
C01T C02K C02Y C03C 119.9(4) . . . . ?
C01T C02K C02Y C04E -61.3(5) . . . . ?
C01T C02K C031 N00C -5.9(6) . . . . ?
C01T C02K C031 C030 177.7(4) . . . . ?
C01T C042 C04F C02E 0.5(4) . . . . ?
C01V C015 C01A C020 -118.8(4) . . . . ?
C01V C015 C01A C021 58.5(5) . . . . ?
C01V C015 C035 C01S 1.5(6) . . . . ?
C01Y C01D C022 N00K -0.2(5) . . . . ?
C01Y C01D C022 C01O 179.0(4) . . . . ?
C020 N004 C01Q C00W -172.6(4) . . . . ?
C020 N004 C01Q C03Q 4.6(4) . . . . ?
C020 C01A C021 N006 6.6(6) . . . . ?
C020 C01A C021 C01F -178.3(4) . . . . ?
C020 C034 C03Q C01Q 0.1(4) . . . . ?
C021 N006 C012 C019 -174.5(4) . . . . ?
C021 N006 C012 C03B 4.3(4) . . . . ?
C021 C01A C020 N004 10.3(6) . . . . ?
C021 C01A C020 C034 -173.1(4) . . . . ?
C021 C01F C03B C012 -1.0(4) . . . . ?
C022 N00K C038 C01Y -4.0(4) . . . . ?
C022 N00K C038 C02F 170.9(4) . . . . ?
C022 C01D C01Y C038 -2.2(4) . . . . ?
C022 C01O C026 N00F -4.2(6) . . . . ?
C022 C01O C026 C01X 179.0(4) . . . . ?
C022 C01O C02O C043 -61.5(5) . . . . ?
C022 C01O C02O C04O 113.2(4) . . . . ?
C023 C01E C028 C019 174.5(3) . . . . ?
C023 C01E C028 C04M -2.2(6) . . . . ?
C023 C03T C04U C04M -2.6(7) . . . . ?
C023 C03T C052 O00P -152.3(4) . . . . ?
C023 C03T C052 O016 28.1(7) . . . . ?
C025 C00Z C010 C01N 175.5(4) . . . . ?
C025 C00Z C010 C03I -3.7(6) . . . . ?
C025 C01W C02W N00B 1.3(5) . . . . ?
C025 C01W C02W C02Q -172.0(4) . . . . ?
C026 N00F C00Y C01I 175.3(4) . . . . ?
C026 N00F C00Y C02C -2.8(4) . . . . ?
C026 C01O C022 N00K -8.7(6) . . . . ?
C026 C01O C022 C01D 172.3(4) . . . . ?
C026 C01O C02O C043 119.2(4) . . . . ?
C026 C01O C02O C04O -66.2(5) . . . . ?
C026 C01X C02C C00Y 0.4(4) . . . . ?
C027 N00A C01B C01C -2.8(4) . . . . ?
C027 N00A C01B C01P 176.3(4) . . . . ?
C027 C019 C028 C01E -61.7(5) . . . . ?
C027 C019 C028 C04M 114.9(4) . . . . ?
C028 C019 C027 N00A 174.0(4) . . . . ?
C028 C019 C027 C02H 0.1(6) . . . . ?
C028 C01E C023 C03T 1.1(6) . . . . ?
C028 C04M C04U C03T 1.6(8) . . . . ?
C029 N00G C02J C01H -3.5(4) . . . . ?
C029 N00G C02J C02Q 172.3(4) . . . . ?
C029 C02B C02U C02G -56.5(5) . . . . ?
C029 C02B C02U C040 121.4(4) . . . . ?
C02A C02F C038 N00K -174.5(4) . . . . ?
C02A C02F C038 C01Y -0.3(6) . . . . ?
C02A C02M C03R C044 -2.5(6) . . . . ?
C02A C03X C04J C044 -2.4(7) . . . . ?
C02B C01M C03F C01J 174.2(4) . . . . ?
C02B C029 C02P C01H 170.6(4) . . . . ?
C02B C02U C040 C04Q -176.2(4) . . . . ?
C02C C00Y C01I C02E -174.4(4) . . . . ?
C02C C00Y C01I C033 3.2(6) . . . . ?
C02C C01X C026 N00F -2.2(4) . . . . ?
C02C C01X C026 C01O 175.1(4) . . . . ?
C02D C01S C035 C015 -1.3(6) . . . . ?
C02E N007 C01T C02K -174.2(4) . . . . ?
C02E N007 C01T C042 4.7(4) . . . . ?
C02E C01I C033 C03Z -125.9(4) . . . . ?
C02E C01I C033 C05A 56.2(6) . . . . ?
C02F C01G C04D C030 -176.3(4) . . . . ?
C02F C02A C02M C03R -175.2(4) . . . . ?
C02F C02A C03X C04J 177.7(4) . . . . ?
C02G C02T C048 C04Q -0.2(6) . . . . ?
C02G C02T C048 C04S -179.7(4) . . . . ?
C02G C02U C040 C04Q 1.8(6) . . . . ?
C02I N00J C01M C02B -172.3(4) . . . . ?
C02I N00J C01M C03F 4.2(4) . . . . ?
C02I C01J C03F C01M -0.6(4) . . . . ?
C02I C01R C03G N00D 9.2(6) . . . . ?
C02I C01R C03G C037 -173.8(4) . . . . ?
C02J N00G C029 C02B -170.4(4) . . . . ?
C02J N00G C029 C02P 5.0(4) . . . . ?
C02J C01H C02P C029 2.5(4) . . . . ?
C02J C02Q C02W N00B 3.0(6) . . . . ?
C02J C02Q C02W C01W 175.3(4) . . . . ?
C02J C02Q C036 C04W -69.9(5) . . . . ?
C02J C02Q C036 C058 110.0(5) . . . . ?
C02K C01T C042 C04F 175.7(4) . . . . ?
C02K C02Y C03C C03H 179.5(4) . . . . ?
C02K C02Y C04E C03K 180.0(4) . . . . ?
C02L C04A C053 C032 -0.5(7) . . . . ?
C02M C02A C02F C01G -122.0(4) . . . . ?
C02M C02A C02F C038 57.5(5) . . . . ?
C02M C02A C03X C04J -0.7(6) . . . . ?
C02M C03R C044 C04J -0.6(6) . . . . ?
C02M C03R C044 C04Y -179.5(4) . . . . ?
C02O C01O C022 N00K 172.0(4) . . . . ?
C02O C01O C022 C01D -7.1(6) . . . . ?
C02O C01O C026 N00F 175.1(3) . . . . ?
C02O C01O C026 C01X -1.7(6) . . . . ?
C02O C043 C04P C045 0.3(7) . . . . ?
C02O C04O C054 C045 0.4(7) . . . . ?
C02P C01H C02J N00G 0.5(5) . . . . ?
C02P C01H C02J C02Q -175.2(4) . . . . ?
C02P C029 C02B C01M 179.8(4) . . . . ?
C02P C029 C02B C02U -1.3(6) . . . . ?
C02Q C036 C04W C04N 176.8(4) . . . . ?
C02Q C036 C058 C05B -177.0(4) . . . . ?
C02S C01K C01R C02I 56.5(5) . . . . ?
C02S C01K C01R C03G -121.0(4) . . . . ?
C02S C01K C03N C03A 1.5(6) . . . . ?
C02T C02G C02U C02B 174.4(4) . . . . ?
C02T C02G C02U C040 -3.6(6) . . . . ?
C02T C048 C04Q C040 -1.7(6) . . . . ?
C02T C048 C04S O00V -158.4(4) . . . . ?
C02T C048 C04S O014 20.5(7) . . . . ?
C02U C02G C02T C048 2.9(6) . . . . ?
C02U C040 C04Q C048 0.8(7) . . . . ?
C02V C046 C04V C04G -0.3(7) . . . . ?
C02V C04X C057 C04G 1.1(8) . . . . ?
C02W N00B C00Z C010 -174.7(4) . . . . ?
C02W N00B C00Z C025 2.2(4) . . . . ?
C02W C01W C025 C00Z 0.1(4) . . . . ?
C02W C02Q C036 C04W 109.3(5) . . . . ?
C02W C02Q C036 C058 -70.8(5) . . . . ?
C02Y C02K C031 N00C 172.1(3) . . . . ?
C02Y C02K C031 C030 -4.3(6) . . . . ?
C02Y C03C C03H C03V 0.6(6) . . . . ?
C02Z C032 C053 C04A 2.5(6) . . . . ?
C031 N00C C01G C02F 173.6(4) . . . . ?
C031 N00C C01G C04D -4.7(4) . . . . ?
C031 C02K C02Y C03C -58.2(5) . . . . ?
C031 C02K C02Y C04E 120.5(4) . . . . ?
C031 C030 C04D C01G 1.5(4) . . . . ?
C032 C00W C00X N008 173.5(3) . . . . ?
C032 C00W C00X C017 -4.9(6) . . . . ?
C032 C00W C01Q N004 171.4(3) . . . . ?
C032 C00W C01Q C03Q -5.4(6) . . . . ?
C032 C02Z C03J C02L -0.3(6) . . . . ?
C033 C01I C02E N007 -169.8(4) . . . . ?
C033 C01I C02E C04F 5.6(6) . . . . ?
C035 C015 C01A C020 61.0(5) . . . . ?
C035 C015 C01A C021 -121.7(4) . . . . ?
C035 C015 C01V C039 0.2(6) . . . . ?
C035 C01S C02D C039 -0.6(6) . . . . ?
C035 C01S C02D C03L 177.9(4) . . . . ?
C036 C02Q C02W N00B -176.1(4) . . . . ?
C036 C02Q C02W C01W -3.8(6) . . . . ?
C036 C058 C05B C04R -0.9(8) . . . . ?
C038 N00K C022 C01D 2.6(4) . . . . ?
C038 N00K C022 C01O -176.6(4) . . . . ?
C039 C02D C03L O005 -19.3(6) . . . . ?
C039 C02D C03L O00M 159.5(4) . . . . ?
C03A C03U C03W C02S 0.5(6) . . . . ?
C03A C03U C047 O00E 162.2(4) . . . . ?
C03A C03U C047 O00H -17.7(6) . . . . ?
C03B C012 C019 C027 172.1(4) . . . . ?
C03B C012 C019 C028 -9.0(6) . . . . ?
C03B C01F C021 N006 3.8(4) . . . . ?
C03B C01F C021 C01A -171.9(4) . . . . ?
C03C C02Y C04E C03K -1.3(6) . . . . ?
C03C C03H C03V C03K -1.3(6) . . . . ?
C03C C03H C03V C049 176.7(4) . . . . ?
C03D C03I C04L C04B 2.4(6) . . . . ?
C03D C03M C03P C04B 0.9(6) . . . . ?
C03D C03M C03P C04K -178.1(4) . . . . ?
C03F C01J C02I N00J 3.3(4) . . . . ?
C03F C01J C02I C01R -173.8(4) . . . . ?
C03F C01M C02B C029 172.6(4) . . . . ?
C03F C01M C02B C02U -6.3(6) . . . . ?
C03G N00D C01N C010 -173.7(4) . . . . ?
C03G N00D C01N C03O 2.9(4) . . . . ?
C03G C01R C02I N00J 7.2(6) . . . . ?
C03G C01R C02I C01J -176.1(4) . . . . ?
C03G C037 C03O C01N -0.5(4) . . . . ?
C03H C03V C049 O009 17.2(7) . . . . ?
C03H C03V C049 O00I -161.8(4) . . . . ?
C03I C010 C01N N00D 173.9(4) . . . . ?
C03I C010 C01N C03O -2.2(6) . . . . ?
C03I C03D C03M C03P 0.3(6) . . . . ?
C03J C02L C04A C053 -2.1(7) . . . . ?
C03J C02L C04C O00R -3.9(6) . . . . ?
C03J C02L C04C O02X 174.2(4) . . . . ?
C03J C02Z C032 C00W 175.6(4) . . . . ?
C03J C02Z C032 C053 -2.2(6) . . . . ?
C03K C03V C049 O009 -164.8(4) . . . . ?
C03K C03V C049 O00I 16.2(6) . . . . ?
C03L C02D C039 C01V -176.3(4) . . . . ?
C03M C03D C03I C010 176.2(4) . . . . ?
C03M C03D C03I C04L -1.9(6) . . . . ?
C03M C03P C04B C04L -0.4(6) . . . . ?
C03M C03P C04K O00Q -4.2(6) . . . . ?
C03M C03P C04K O01Z 175.9(4) . . . . ?
C03N C01K C01R C02I -125.0(4) . . . . ?
C03N C01K C01R C03G 57.5(5) . . . . ?
C03N C01K C02S C03W 0.1(6) . . . . ?
C03N C03A C03U C03W 1.2(6) . . . . ?
C03N C03A C03U C047 176.6(4) . . . . ?
C03O C037 C03G N00D 2.3(4) . . . . ?
C03O C037 C03G C01R -175.0(4) . . . . ?
C03P C04B C04L C03I -1.3(6) . . . . ?
C03R C044 C04J C03X 3.0(6) . . . . ?
C03R C044 C04Y O00N 154.5(4) . . . . ?
C03R C044 C04Y O011 -22.6(7) . . . . ?
C03S C03Y C04Z O00S 2.7(7) . . . . ?
C03S C03Y C04Z O03E -175.9(5) . . . . ?
C03S C03Y C055 C05A 2.5(7) . . . . ?
C03U C03A C03N C01K -2.2(6) . . . . ?
C03V C03K C04E C02Y 0.5(7) . . . . ?
C03W C03U C047 O00E -22.3(6) . . . . ?
C03W C03U C047 O00H 157.8(4) . . . . ?
C03X C02A C02F C01G 59.7(5) . . . . ?
C03X C02A C02F C038 -120.9(4) . . . . ?
C03X C02A C02M C03R 3.1(6) . . . . ?
C03Y C03S C03Z C033 1.4(6) . . . . ?
C03Y C055 C05A C033 0.5(7) . . . . ?
C03Z C033 C05A C055 -2.6(7) . . . . ?
C03Z C03S C03Y C04Z 178.5(4) . . . . ?
C03Z C03S C03Y C055 -3.5(6) . . . . ?
C042 C01T C02K C02Y -6.4(6) . . . . ?
C042 C01T C02K C031 171.6(4) . . . . ?
C043 C02O C04O C054 -1.9(7) . . . . ?
C046 C02V C04X C057 -2.2(7) . . . . ?
C047 C03U C03W C02S -175.1(4) . . . . ?
C04A C02L C03J C02Z 2.4(6) . . . . ?
C04A C02L C04C O00R 174.5(4) . . . . ?
C04A C02L C04C O02X -7.4(6) . . . . ?
C04B C03P C04K O00Q 176.8(4) . . . . ?
C04B C03P C04K O01Z -3.1(6) . . . . ?
C04C C02L C03J C02Z -179.2(4) . . . . ?
C04C C02L C04A C053 179.6(4) . . . . ?
C04D C01G C02F C02A 8.0(6) . . . . ?
C04D C01G C02F C038 -171.4(4) . . . . ?
C04D C030 C031 N00C -4.5(4) . . . . ?
C04D C030 C031 C02K 172.3(4) . . . . ?
C04E C02Y C03C C03H 0.7(6) . . . . ?
C04E C03K C03V C03H 0.8(7) . . . . ?
C04E C03K C03V C049 -177.2(4) . . . . ?
C04H C045 C04P C043 -178.6(4) . . . . ?
C04H C045 C054 C04O 178.3(4) . . . . ?
C04J C044 C04Y O00N -24.4(6) . . . . ?
C04J C044 C04Y O011 158.5(5) . . . . ?
C04K C03P C04B C04L 178.6(4) . . . . ?
C04N C04R C056 O00U 15.8(7) . . . . ?
C04N C04R C056 O02N -168.9(5) . . . . ?
C04N C04R C05B C058 -0.8(7) . . . . ?
C04O C02O C043 C04P 1.6(6) . . . . ?
C04P C045 C04H O00O 28.5(6) . . . . ?
C04P C045 C04H O00T -152.8(5) . . . . ?
C04P C045 C054 C04O 1.4(7) . . . . ?
C04Q C048 C04S O00V 22.1(7) . . . . ?
C04Q C048 C04S O014 -159.0(5) . . . . ?
C04R C04N C04W C036 1.4(7) . . . . ?
C04S C048 C04Q C040 177.9(4) . . . . ?
C04U C03T C052 O00P 27.5(7) . . . . ?
C04U C03T C052 O016 -152.0(5) . . . . ?
C04V C04G C050 O00L -27.0(7) . . . . ?
C04V C04G C050 O013 152.2(5) . . . . ?
C04V C04G C057 C04X 0.5(8) . . . . ?
C04W C036 C058 C05B 2.9(7) . . . . ?
C04W C04N C04R C056 -177.7(4) . . . . ?
C04W C04N C04R C05B 0.7(7) . . . . ?
C04X C02V C046 C04V 1.8(7) . . . . ?
C04Y C044 C04J C03X -178.1(4) . . . . ?
C04Z C03Y C055 C05A -179.5(4) . . . . ?
C050 C04G C04V C046 179.3(4) . . . . ?
C050 C04G C057 C04X -179.7(5) . . . . ?
C052 C03T C04U C04M 177.5(5) . . . . ?
C054 C045 C04H O00O -148.2(4) . . . . ?
C054 C045 C04H O00T 30.5(7) . . . . ?
C054 C045 C04P C043 -1.8(7) . . . . ?
C055 C03Y C04Z O00S -175.2(4) . . . . ?
C055 C03Y C04Z O03E 6.2(7) . . . . ?
C056 C04R C05B C058 177.6(5) . . . . ?
C057 C04G C04V C046 -0.9(7) . . . . ?
C057 C04G C050 O00L 153.2(5) . . . . ?
C057 C04G C050 O013 -27.6(7) . . . . ?
C058 C036 C04W C04N -3.1(7) . . . . ?
C05A C033 C03Z C03S 1.7(6) . . . . ?
C05B C04R C056 O00U -162.5(5) . . . . ?
C05B C04R C056 O02N 12.8(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.978 -0.642 0.120 3708.7 618.0 '15 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
