# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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_jzf-1
_database_code_depnum_ccdc_archive 'CCDC 2481123'
loop_
_audit_author_name
_audit_author_address
'Xun Lin'
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_audit_creation_date             2025-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C49 H60 Cu3 N6 O11)'
_chemical_formula_sum            'C H Cu N O'
_chemical_formula_weight         106.57
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H O N Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   12.51530(10)
_cell_length_b                   16.0685(2)
_cell_length_c                   16.7059(2)
_cell_angle_alpha                112.2900(10)
_cell_angle_beta                 95.8210(10)
_cell_angle_gamma                100.9430(10)
_cell_volume                     2995.89(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26752
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.8000
_cell_measurement_theta_min      2.9130
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             51
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41377
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.103
_diffrn_reflns_theta_min         2.912
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  68.00   0.50    0.05    --   46.15-143.00 -40.00   50
  2  ω     90.00 125.00   0.50    0.13    --  105.66-143.00 -40.00   70
  3  ω     64.00 111.00   0.50    0.13    --  105.66-125.00 -30.00   94
  4  ω     63.00  99.00   0.50    0.13    --  105.66 -95.00 -30.00   72
  5  ω     36.00 108.00   0.50    0.13    --  105.66-107.00  58.43  144
  6  ω     42.00  72.00   0.50    0.13    --  105.66-125.00  60.00   60
  7  ω     33.00  59.00   0.50    0.13    --  105.66 -95.00 -30.00   52
  8  ω     22.00  91.00   0.50    0.05    --   46.15-128.00 130.00  138
  9  ω     35.00 112.00   0.50    0.13    --  105.66-128.00 130.00  154
 10  ω     38.00  70.00   0.50    0.13    --  105.66 -95.00 150.00   64
 11  ω     33.00  59.00   0.50    0.13    --  105.66 -61.00  90.00   52
 12  ω     36.00  74.00   0.50    0.13    --  105.66 -61.00 120.00   76
 13  ω    -27.00  28.00   0.50    0.05    --   46.15 -19.00 -30.00  110
 14  ω    -20.00   6.00   0.50    0.05    --   46.15 -19.00 -90.00   52
 15  ω     34.00  59.00   0.50    0.13    --  105.66 -61.00   0.00   50
 16  ω     35.00  63.00   0.50    0.13    --  105.66 -61.00 -60.00   56
 17  ω     92.00 169.00   0.50    0.13    --  105.66  45.00 -60.00  154
 18  ω     79.00 111.00   0.50    0.13    --  105.66 128.00-155.00   64
 19  ω     69.00 107.00   0.50    0.05    --   46.15 143.00  14.00   76
 20  ω     95.00 132.00   0.50    0.13    --  105.66 143.00  14.00   74
 21  ω    -40.00  27.00   0.50    0.05    --  -46.15  38.00 150.00  134
 22  ω    -23.00  29.00   0.50    0.05    --  -46.15  19.00 120.00  104
 23  ω    -22.00  19.00   0.50    0.05    --  -46.15  19.00-150.00   82
 24  ω   -101.00 -59.00   0.50    0.05    --  -46.15 143.00  14.00   84
 25  ω   -128.00 -97.00   0.50    0.13    -- -104.50 148.00 -66.66   62
 26  ω    -67.00 -27.00   0.50    0.05    --  -46.15 128.00-155.00   80
 27  ω   -112.00 -78.00   0.50    0.13    -- -104.50 128.00-155.00   68
 28  ω    -90.00 -37.00   0.50    0.13    -- -104.50 125.00-120.00  106
 29  ω    -90.00 -31.00   0.50    0.13    -- -104.50 148.00 -66.66  118
 30  ω    -89.00 -32.00   0.50    0.13    -- -104.50 143.00  14.00  114
 31  ω   -127.00 -89.00   0.50    0.13    -- -104.50 148.00 107.92   76
 32  ω    -97.00 -60.00   0.50    0.13    -- -104.50 125.00 150.00   74
 33  ω    -68.00 -43.00   0.50    0.13    -- -104.50  61.00 150.00   50
 34  ω    -56.00 -31.00   0.50    0.13    -- -104.50  77.00  30.00   50
 35  ω    -65.00 -39.00   0.50    0.13    -- -104.50  77.00 -30.00   52
 36  ω   -101.00 -32.00   0.50    0.13    -- -104.50  77.00-150.00  138
 37  ω   -144.00 -87.00   0.50    0.13    -- -104.50 -15.00-180.00  114
 38  ω   -172.00-105.00   0.50    0.13    -- -104.50 -30.00-180.00  134
 39  ω    -75.00 -22.00   0.50    0.05    --  -46.15 -77.00 -30.00  106
 40  ω   -116.00 -83.00   0.50    0.05    --  -46.15 -77.00 -30.00   66
 41  ω   -126.00 -97.00   0.50    0.13    -- -104.50 -30.00   0.00   58
 42  ω   -171.00 -92.00   0.50    0.13    -- -104.50 -30.00 120.00  158
 43  ω   -172.00 -86.00   0.50    0.13    -- -104.50 -95.00  90.00  172
 44  ω   -172.00 -90.00   0.50    0.13    -- -104.50-128.00 130.00  164
 45  ω   -168.00-142.00   0.50    0.13    -- -104.50-143.00 -40.00   52
 46  ω    -89.00 -62.00   0.50    0.05    --  -46.15-143.00 -40.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0426907000
_diffrn_orient_matrix_UB_12      0.0289604000
_diffrn_orient_matrix_UB_13      0.0988625000
_diffrn_orient_matrix_UB_21      0.0949603000
_diffrn_orient_matrix_UB_22      -0.0482162000
_diffrn_orient_matrix_UB_23      -0.0225084000
_diffrn_orient_matrix_UB_31      0.0739815000
_diffrn_orient_matrix_UB_32      0.0909774000
_diffrn_orient_matrix_UB_33      0.0053066000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10880
_reflns_number_total             12042
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         12.118
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.1059
_refine_ls_restrained_S_all      2.046
_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)+(0.0836P)²+4.2467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2806
_refine_ls_wR_factor_ref         0.2854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 C024, O022
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
 O00J, C024
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
2.a Ternary CH refined with riding coordinates:
 N00D(H00D), N00G(H00G), N00H(H00H), N00L(H00L), C00O(H00O), C00Q(H00Q),
 C01A(H01A), C01G(H01J), C01M(H01O), C010(H010)
2.b Secondary CH2 refined with riding coordinates:
 C00Z(H00A,H00B), C01C(H01B,H01C), C01D(H01D,H01E), C01E(H01F,H01G), C01F(H01H,
 H01I), C01J(H01K,H01L), C01L(H01M,H01N), C01N(H01P,H01Q), C01O(H01R,H01S),
 C01P(H01T,H01U), C01R(H01Y,H), C01U(H01Z,HA), C01V(H01,HB), C01W(H0AA,HC),
 C01Y(H2AA,HF), C016(H3AA,HG), C018(H4AA,HH), C019(H5AA,HI)
2.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00T(H00T), C012(H012), C014(H014), C024(H024)
2.d Idealised Me refined as rotating group:
 C01Q(H01V,H01W,H01X), C01X(H1AA,HD,HE), C021(H02A,H02B,H02C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.75358(6) 0.27226(5) 0.73291(5) 0.0251(2) Uani 1 1 d . . . . .
Cu02 Cu 0.49109(6) 0.27438(5) 0.62433(5) 0.0246(2) Uani 1 1 d . . . . .
Cu03 Cu 0.77037(7) 0.25640(6) 0.55344(5) 0.0282(2) Uani 1 1 d . . . . .
O00B O 0.2485(4) 0.0564(3) 0.9129(3) 0.0404(10) Uani 1 1 d . . . . .
O00E O 0.8126(4) 0.7704(3) 0.7268(4) 0.0457(11) Uani 1 1 d . . . . .
O00F O 0.8652(4) 0.7844(3) 0.8639(3) 0.0462(11) Uani 1 1 d . . . . .
O00J O 0.3553(4) 0.1506(3) 0.5398(3) 0.0532(12) Uani 1 1 d . U . . .
O00M O 0.4526(5) 0.1435(4) 0.1233(3) 0.0636(16) Uani 1 1 d . . . . .
O005 O 0.5609(3) 0.2164(3) 0.6936(2) 0.0272(7) Uani 1 1 d . . . . .
O006 O 0.5861(3) 0.2471(3) 0.5337(2) 0.0296(8) Uani 1 1 d . . . . .
O007 O 0.7874(4) 0.3531(3) 0.6711(3) 0.0363(9) Uani 1 1 d . . . . .
O008 O 0.3937(3) -0.0064(3) 0.9137(3) 0.0338(9) Uani 1 1 d . . . . .
O009 O 0.3945(4) 0.2726(3) 0.1813(3) 0.0374(9) Uani 1 1 d . . . . .
O022 O 0.3205(13) 0.0024(5) 0.4648(6) 0.163(6) Uani 1 1 d . U . . .
N00D N 0.4185(4) 0.3313(3) 0.7279(3) 0.0258(9) Uani 1 1 d . . . . .
H00D H 0.477463 0.364986 0.782233 0.031 Uiso 1 1 calc R . . . .
N00G N 0.7570(4) 0.1900(3) 0.7957(3) 0.0270(9) Uani 1 1 d . . . . .
H00G H 0.827402 0.169461 0.789278 0.032 Uiso 1 1 calc R . . . .
N00H N 0.7767(4) 0.3787(3) 0.8504(3) 0.0254(9) Uani 1 1 d . . . . .
H00H H 0.703337 0.388867 0.864710 0.030 Uiso 1 1 calc R . . . .
N00I N 0.7598(4) 0.1567(4) 0.4355(3) 0.0325(10) Uani 1 1 d . . . . .
N00K N 0.8307(4) 0.3494(4) 0.5077(3) 0.0322(10) Uani 1 1 d . . . . .
N00L N 0.4226(4) 0.3566(3) 0.5776(3) 0.0301(10) Uani 1 1 d . . . . .
H00L H 0.344378 0.321605 0.548104 0.036 Uiso 1 1 calc R . . . .
C00N C 0.7964(4) 0.4430(4) 0.6955(4) 0.0280(11) Uani 1 1 d . . . . .
C00O C 0.8302(4) 0.3457(4) 0.9130(3) 0.0252(10) Uani 1 1 d . . . . .
H00O H 0.906782 0.343336 0.901705 0.030 Uiso 1 1 calc R . . . .
C00P C 0.3985(4) 0.0952(4) 0.8445(3) 0.0269(10) Uani 1 1 d . . . . .
C00Q C 0.7653(4) 0.2463(4) 0.8911(3) 0.0241(10) Uani 1 1 d . . . . .
H00Q H 0.688663 0.248137 0.902297 0.029 Uiso 1 1 calc R . . . .
C00R C 0.8233(4) 0.5949(4) 0.8133(4) 0.0283(11) Uani 1 1 d . . . . .
H00R H 0.833950 0.633412 0.874343 0.034 Uiso 1 1 calc R . . . .
C00S C 0.5725(4) 0.1676(4) 0.3785(3) 0.0266(10) Uani 1 1 d . . . . .
C00T C 0.3519(5) 0.1524(4) 0.8145(3) 0.0279(10) Uani 1 1 d . . . . .
H00T H 0.282420 0.162744 0.828237 0.034 Uiso 1 1 calc R . . . .
C00U C 0.5064(4) 0.1797(3) 0.7426(3) 0.0245(10) Uani 1 1 d . . . . .
C00V C 0.4503(4) 0.2863(4) 0.3512(3) 0.0294(11) Uani 1 1 d . . . . .
C00W C 0.8158(4) 0.5009(4) 0.7864(3) 0.0272(10) Uani 1 1 d . . . . .
C00X C 0.5551(4) 0.1231(3) 0.7757(3) 0.0238(10) Uani 1 1 d . . . . .
C00Y C 0.7921(5) 0.4825(4) 0.6329(4) 0.0322(12) Uani 1 1 d . . . . .
C00Z C 0.6649(4) 0.1047(4) 0.7568(3) 0.0266(10) Uani 1 1 d . . . . .
H00A H 0.681435 0.059641 0.780439 0.032 Uiso 1 1 calc R . . . .
H00B H 0.660114 0.076140 0.692174 0.032 Uiso 1 1 calc R . . . .
C01A C 0.8327(5) 0.2023(5) 0.3893(4) 0.0350(13) Uani 1 1 d . . . . .
H01A H 0.911102 0.209676 0.415780 0.042 Uiso 1 1 calc R . . . .
C01B C 0.5479(4) 0.2373(4) 0.4524(3) 0.0265(10) Uani 1 1 d . . . . .
C01C C 0.6438(5) 0.1066(4) 0.3917(4) 0.0297(11) Uani 1 1 d . . . . .
H01B H 0.610555 0.075451 0.427537 0.036 Uiso 1 1 calc R . . . .
H01C H 0.643739 0.057786 0.333613 0.036 Uiso 1 1 calc R . . . .
C01D C 0.8481(4) 0.4663(4) 0.8558(3) 0.0274(10) Uani 1 1 d . . . . .
H01D H 0.924346 0.458170 0.853413 0.033 Uiso 1 1 calc R . . . .
H01E H 0.850616 0.515645 0.914284 0.033 Uiso 1 1 calc R . . . .
C01E C 0.8180(5) 0.2051(4) 0.9496(4) 0.0306(11) Uani 1 1 d . . . . .
H01F H 0.891432 0.197344 0.935627 0.037 Uiso 1 1 calc R . . . .
H01G H 0.770689 0.143085 0.936996 0.037 Uiso 1 1 calc R . . . .
C01F C 0.8957(5) 0.3661(4) 1.0672(3) 0.0310(11) Uani 1 1 d . . . . .
H01H H 0.900723 0.405574 1.130257 0.037 Uiso 1 1 calc R . . . .
H01I H 0.972056 0.365610 1.056628 0.037 Uiso 1 1 calc R . . . .
C01G C 0.3598(5) 0.3988(4) 0.7147(3) 0.0276(10) Uani 1 1 d . . . . .
H01J H 0.282265 0.364154 0.682813 0.033 Uiso 1 1 calc R . . . .
C01H C 0.5324(4) 0.1578(4) 0.2942(3) 0.0281(11) Uani 1 1 d . . . . .
C01I C 0.4885(5) 0.2981(4) 0.4372(3) 0.0290(11) Uani 1 1 d . . . . .
C01J C 0.8316(5) 0.2674(4) 1.0468(4) 0.0338(12) Uani 1 1 d . . . . .
H01K H 0.757566 0.268366 1.062639 0.041 Uiso 1 1 calc R . . . .
H01L H 0.871547 0.242012 1.082759 0.041 Uiso 1 1 calc R . . . .
C01K C 0.4388(5) 0.2047(5) 0.1870(4) 0.0357(13) Uani 1 1 d . . . . .
C01L C 0.7780(5) 0.4282(4) 0.5339(4) 0.0363(13) Uani 1 1 d . . . . .
H01M H 0.697745 0.404229 0.508424 0.044 Uiso 1 1 calc R . . . .
H01N H 0.809455 0.471296 0.508024 0.044 Uiso 1 1 calc R . . . .
C01M C 0.8182(5) 0.3007(5) 0.4099(4) 0.0344(13) Uani 1 1 d . . . . .
H01O H 0.741766 0.296109 0.381479 0.041 Uiso 1 1 calc R . . . .
C01N C 0.3537(6) 0.4762(4) 0.8012(4) 0.0386(14) Uani 1 1 d . . . . .
H01P H 0.429540 0.510900 0.834808 0.046 Uiso 1 1 calc R . . . .
H01Q H 0.314143 0.449163 0.837442 0.046 Uiso 1 1 calc R . . . .
C01O C 0.3489(6) 0.5802(4) 0.7213(4) 0.0407(14) Uani 1 1 d . . . . .
H01R H 0.307363 0.621590 0.708092 0.049 Uiso 1 1 calc R . . . .
H01S H 0.424889 0.617517 0.752212 0.049 Uiso 1 1 calc R . . . .
C01P C 0.4757(5) 0.3812(4) 0.5132(4) 0.0347(12) Uani 1 1 d . . . . .
H01T H 0.549734 0.423692 0.542731 0.042 Uiso 1 1 calc R . . . .
H01U H 0.430943 0.414906 0.490305 0.042 Uiso 1 1 calc R . . . .
C01Q C 0.3428(6) -0.0564(5) 0.9620(4) 0.0408(14) Uani 1 1 d . . . . .
H01V H 0.266115 -0.089225 0.931863 0.061 Uiso 1 1 calc GR . . . .
H01W H 0.343310 -0.012431 1.021834 0.061 Uiso 1 1 calc GR . . . .
H01X H 0.384466 -0.101367 0.964828 0.061 Uiso 1 1 calc GR . . . .
C01R C 0.2924(6) 0.5421(5) 0.7812(5) 0.0429(15) Uani 1 1 d . . . . .
H01Y H 0.214652 0.508470 0.752220 0.051 Uiso 1 1 calc R . . . .
H H 0.291717 0.594116 0.836971 0.051 Uiso 1 1 calc R . . . .
C01S C 0.8292(5) 0.7357(4) 0.7784(5) 0.0370(13) Uani 1 1 d . . . . .
C01U C 0.8195(5) 0.1469(5) 0.2906(4) 0.0432(15) Uani 1 1 d . . . . .
H01Z H 0.744025 0.140520 0.260791 0.052 Uiso 1 1 calc R . . . .
HA H 0.829216 0.083896 0.279070 0.052 Uiso 1 1 calc R . . . .
C01V C 0.9031(5) 0.3506(6) 0.3721(4) 0.0475(17) Uani 1 1 d . . . . .
H01 H 0.890574 0.412458 0.382008 0.057 Uiso 1 1 calc R . . . .
HB H 0.978965 0.359729 0.403059 0.057 Uiso 1 1 calc R . . . .
C01W C 0.8929(6) 0.2942(6) 0.2737(4) 0.0516(19) Uani 1 1 d . . . . .
H0AA H 0.820081 0.291329 0.242114 0.062 Uiso 1 1 calc R . . . .
HC H 0.951359 0.325554 0.251640 0.062 Uiso 1 1 calc R . . . .
C01X C 0.3773(6) 0.2737(6) 0.0950(4) 0.0469(16) Uani 1 1 d . . . . .
H1AA H 0.317945 0.219842 0.055494 0.070 Uiso 1 1 calc GR . . . .
HD H 0.445919 0.271226 0.071642 0.070 Uiso 1 1 calc GR . . . .
HE H 0.356476 0.330842 0.099381 0.070 Uiso 1 1 calc GR . . . .
C01Y C 0.9041(6) 0.1950(6) 0.2542(5) 0.053(2) Uani 1 1 d . . . . .
H2AA H 0.979511 0.197387 0.280999 0.064 Uiso 1 1 calc R . . . .
HF H 0.893507 0.159363 0.189693 0.064 Uiso 1 1 calc R . . . .
C010 C 0.4175(5) 0.4379(4) 0.6558(3) 0.0272(10) Uani 1 1 d . . . . .
H010 H 0.494755 0.473927 0.687463 0.033 Uiso 1 1 calc R . . . .
C011 C 0.4032(4) 0.1950(4) 0.7650(4) 0.0268(10) Uani 1 1 d . . . . .
C012 C 0.5022(4) 0.0834(3) 0.8263(3) 0.0254(10) Uani 1 1 d . . . . .
H012 H 0.537334 0.047357 0.849102 0.030 Uiso 1 1 calc R . . . .
C013 C 0.8154(5) 0.6338(4) 0.7516(4) 0.0322(11) Uani 1 1 d . . . . .
C014 C 0.8010(5) 0.5774(4) 0.6627(4) 0.0323(12) Uani 1 1 d . . . . .
H014 H 0.796954 0.604229 0.621037 0.039 Uiso 1 1 calc R . . . .
C015 C 0.3384(5) 0.0488(4) 0.8941(4) 0.0303(11) Uani 1 1 d . . . . .
C016 C 0.8406(5) 0.4074(4) 1.0108(3) 0.0288(11) Uani 1 1 d . . . . .
H3AA H 0.885359 0.470585 1.024510 0.035 Uiso 1 1 calc R . . . .
HG H 0.766084 0.412064 1.024088 0.035 Uiso 1 1 calc R . . . .
C017 C 0.4710(4) 0.2161(4) 0.2791(3) 0.0276(10) Uani 1 1 d . . . . .
C018 C 0.3547(5) 0.5032(4) 0.6359(4) 0.0344(12) Uani 1 1 d . . . . .
H4AA H 0.393139 0.530028 0.599017 0.041 Uiso 1 1 calc R . . . .
HH H 0.278765 0.467940 0.602839 0.041 Uiso 1 1 calc R . . . .
C019 C 0.3436(5) 0.2561(4) 0.7386(4) 0.0296(11) Uani 1 1 d . . . . .
H5AA H 0.290772 0.217713 0.682354 0.035 Uiso 1 1 calc R . . . .
HI H 0.300287 0.283210 0.783945 0.035 Uiso 1 1 calc R . . . .
C021 C 0.8804(8) 0.8824(5) 0.8947(6) 0.064(2) Uani 1 1 d . . . . .
H02A H 0.933694 0.906649 0.864919 0.095 Uiso 1 1 calc GR . . . .
H02B H 0.908543 0.911688 0.958460 0.095 Uiso 1 1 calc GR . . . .
H02C H 0.809259 0.896313 0.881933 0.095 Uiso 1 1 calc GR . . . .
C024 C 0.3744(11) 0.0764(5) 0.5102(6) 0.077(3) Uani 1 1 d . U . . .
H024 H 0.449744 0.077822 0.527160 0.092 Uiso 1 1 calc R . . . .


_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 Cu03 2.9439(10) . ?
Cu01 O005 2.337(4) . ?
Cu01 O007 1.957(4) . ?
Cu01 N00G 1.978(4) . ?
Cu01 N00H 2.003(4) . ?
Cu02 O00J 2.222(5) . ?
Cu02 O005 1.973(4) . ?
Cu02 O006 1.990(4) . ?
Cu02 N00D 2.022(4) . ?
Cu02 N00L 2.040(5) . ?
Cu03 O006 2.264(4) . ?
Cu03 O007 1.948(4) . ?
Cu03 N00I 1.985(5) . ?
Cu03 N00K 1.985(5) . ?
O00B C015 1.215(7) . ?
O00E C01S 1.212(8) . ?
O00F C01S 1.321(8) . ?
O00F C021 1.427(8) . ?
O00J C024 1.187(10) . ?
O00M C01K 1.199(8) . ?
O005 C00U 1.344(6) . ?
O006 C01B 1.332(6) . ?
O007 C00N 1.321(7) . ?
O008 C01Q 1.450(6) . ?
O008 C015 1.335(7) . ?
O009 C01K 1.343(7) . ?
O009 C01X 1.443(7) . ?
O022 C024 1.163(12) . ?
N00D H00D 1.0000 . ?
N00D C01G 1.489(6) . ?
N00D C019 1.462(7) . ?
N00G H00G 1.0000 . ?
N00G C00Q 1.485(6) . ?
N00G C00Z 1.485(7) . ?
N00H H00H 1.0000 . ?
N00H C00O 1.496(6) . ?
N00H C01D 1.483(7) . ?
N00I C01A 1.512(7) . ?
N00I C01C 1.477(7) . ?
N00K C01L 1.478(8) . ?
N00K C01M 1.497(7) . ?
N00L H00L 1.0000 . ?
N00L C01P 1.458(7) . ?
N00L C010 1.474(7) . ?
C00N C00W 1.414(8) . ?
C00N C00Y 1.415(7) . ?
C00O H00O 1.0000 . ?
C00O C00Q 1.532(7) . ?
C00O C016 1.532(7) . ?
C00P C00T 1.389(7) . ?
C00P C012 1.394(8) . ?
C00P C015 1.479(7) . ?
C00Q H00Q 1.0000 . ?
C00Q C01E 1.533(7) . ?
C00R H00R 0.9500 . ?
C00R C00W 1.384(8) . ?
C00R C013 1.399(8) . ?
C00S C01B 1.426(7) . ?
C00S C01C 1.504(7) . ?
C00S C01H 1.386(7) . ?
C00T H00T 0.9500 . ?
C00T C011 1.391(7) . ?
C00U C00X 1.425(7) . ?
C00U C011 1.420(7) . ?
C00V C01I 1.396(7) . ?
C00V C017 1.391(8) . ?
C00W C01D 1.515(7) . ?
C00X C00Z 1.499(7) . ?
C00X C012 1.388(7) . ?
C00Y C01L 1.522(8) . ?
C00Y C014 1.391(9) . ?
C00Z H00A 0.9900 . ?
C00Z H00B 0.9900 . ?
C01A H01A 1.0000 . ?
C01A C01M 1.535(9) . ?
C01A C01U 1.521(8) . ?
C01B C01I 1.413(8) . ?
C01C H01B 0.9900 . ?
C01C H01C 0.9900 . ?
C01D H01D 0.9900 . ?
C01D H01E 0.9900 . ?
C01E H01F 0.9900 . ?
C01E H01G 0.9900 . ?
C01E C01J 1.521(8) . ?
C01F H01H 0.9900 . ?
C01F H01I 0.9900 . ?
C01F C01J 1.525(8) . ?
C01F C016 1.524(7) . ?
C01G H01J 1.0000 . ?
C01G C01N 1.528(8) . ?
C01G C010 1.526(7) . ?
C01H C017 1.395(8) . ?
C01I C01P 1.502(8) . ?
C01J H01K 0.9900 . ?
C01J H01L 0.9900 . ?
C01K C017 1.482(7) . ?
C01L H01M 0.9900 . ?
C01L H01N 0.9900 . ?
C01M H01O 1.0000 . ?
C01M C01V 1.539(8) . ?
C01N H01P 0.9900 . ?
C01N H01Q 0.9900 . ?
C01N C01R 1.532(8) . ?
C01O H01R 0.9900 . ?
C01O H01S 0.9900 . ?
C01O C01R 1.523(9) . ?
C01O C018 1.512(8) . ?
C01P H01T 0.9900 . ?
C01P H01U 0.9900 . ?
C01Q H01V 0.9800 . ?
C01Q H01W 0.9800 . ?
C01Q H01X 0.9800 . ?
C01R H01Y 0.9900 . ?
C01R H 0.9900 . ?
C01S C013 1.495(8) . ?
C01U H01Z 0.9900 . ?
C01U HA 0.9900 . ?
C01U C01Y 1.504(10) . ?
C01V H01 0.9900 . ?
C01V HB 0.9900 . ?
C01V C01W 1.524(10) . ?
C01W H0AA 0.9900 . ?
C01W HC 0.9900 . ?
C01W C01Y 1.539(12) . ?
C01X H1AA 0.9800 . ?
C01X HD 0.9800 . ?
C01X HE 0.9800 . ?
C01Y H2AA 0.9900 . ?
C01Y HF 0.9900 . ?
C010 H010 1.0000 . ?
C010 C018 1.535(7) . ?
C011 C019 1.503(7) . ?
C012 H012 0.9500 . ?
C013 C014 1.386(9) . ?
C014 H014 0.9500 . ?
C016 H3AA 0.9900 . ?
C016 HG 0.9900 . ?
C018 H4AA 0.9900 . ?
C018 HH 0.9900 . ?
C019 H5AA 0.9900 . ?
C019 HI 0.9900 . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C024 H024 0.9500 . ?

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
O005 Cu01 Cu03 91.62(9) . . ?
O007 Cu01 Cu03 40.97(12) . . ?
O007 Cu01 O005 103.86(16) . . ?
O007 Cu01 N00G 166.3(2) . . ?
O007 Cu01 N00H 93.56(17) . . ?
N00G Cu01 Cu03 135.54(13) . . ?
N00G Cu01 O005 88.95(16) . . ?
N00G Cu01 N00H 88.04(18) . . ?
N00H Cu01 Cu03 134.52(13) . . ?
N00H Cu01 O005 103.55(16) . . ?
O005 Cu02 O00J 97.06(19) . . ?
O005 Cu02 O006 95.44(15) . . ?
O005 Cu02 N00D 86.98(16) . . ?
O005 Cu02 N00L 168.05(17) . . ?
O006 Cu02 O00J 92.22(18) . . ?
O006 Cu02 N00D 166.87(18) . . ?
O006 Cu02 N00L 92.74(17) . . ?
N00D Cu02 O00J 100.30(19) . . ?
N00D Cu02 N00L 83.12(17) . . ?
N00L Cu02 O00J 91.3(2) . . ?
O006 Cu03 Cu01 86.07(9) . . ?
O007 Cu03 Cu01 41.20(12) . . ?
O007 Cu03 O006 88.90(17) . . ?
O007 Cu03 N00I 177.2(2) . . ?
O007 Cu03 N00K 91.47(19) . . ?
N00I Cu03 Cu01 137.90(15) . . ?
N00I Cu03 O006 93.65(17) . . ?
N00I Cu03 N00K 89.0(2) . . ?
N00K Cu03 Cu01 132.08(14) . . ?
N00K Cu03 O006 103.45(17) . . ?
C01S O00F C021 116.2(6) . . ?
C024 O00J Cu02 119.7(7) . . ?
Cu02 O005 Cu01 113.03(16) . . ?
C00U O005 Cu01 119.3(3) . . ?
C00U O005 Cu02 122.7(3) . . ?
Cu02 O006 Cu03 128.25(18) . . ?
C01B O006 Cu02 120.0(3) . . ?
C01B O006 Cu03 110.6(3) . . ?
Cu03 O007 Cu01 97.83(19) . . ?
C00N O007 Cu01 131.6(3) . . ?
C00N O007 Cu03 129.2(3) . . ?
C015 O008 C01Q 116.7(5) . . ?
C01K O009 C01X 115.5(5) . . ?
Cu02 N00D H00D 108.6 . . ?
C01G N00D Cu02 110.7(3) . . ?
C01G N00D H00D 108.6 . . ?
C019 N00D Cu02 108.2(3) . . ?
C019 N00D H00D 108.6 . . ?
C019 N00D C01G 112.0(4) . . ?
Cu01 N00G H00G 106.7 . . ?
C00Q N00G Cu01 108.3(3) . . ?
C00Q N00G H00G 106.7 . . ?
C00Q N00G C00Z 114.9(4) . . ?
C00Z N00G Cu01 113.0(3) . . ?
C00Z N00G H00G 106.7 . . ?
Cu01 N00H H00H 109.6 . . ?
C00O N00H Cu01 103.6(3) . . ?
C00O N00H H00H 109.6 . . ?
C01D N00H Cu01 113.6(3) . . ?
C01D N00H H00H 109.6 . . ?
C01D N00H C00O 110.7(4) . . ?
C01A N00I Cu03 104.9(4) . . ?
C01A N00I C01C 119.2(4) . . ?
C01C N00I Cu03 112.4(3) . . ?
C01L N00K Cu03 112.0(4) . . ?
C01L N00K C01M 112.6(4) . . ?
C01M N00K Cu03 108.2(4) . . ?
Cu02 N00L H00L 107.0 . . ?
C01P N00L Cu02 116.1(4) . . ?
C01P N00L H00L 107.0 . . ?
C01P N00L C010 113.2(4) . . ?
C010 N00L Cu02 106.0(3) . . ?
C010 N00L H00L 107.0 . . ?
O007 C00N C00W 118.8(5) . . ?
O007 C00N C00Y 121.4(5) . . ?
C00W C00N C00Y 119.7(5) . . ?
N00H C00O H00O 107.6 . . ?
N00H C00O C00Q 108.1(4) . . ?
N00H C00O C016 115.0(4) . . ?
C00Q C00O H00O 107.6 . . ?
C00Q C00O C016 110.6(4) . . ?
C016 C00O H00O 107.6 . . ?
C00T C00P C012 118.0(5) . . ?
C00T C00P C015 120.2(5) . . ?
C012 C00P C015 121.8(5) . . ?
N00G C00Q C00O 108.3(4) . . ?
N00G C00Q H00Q 108.0 . . ?
N00G C00Q C01E 112.6(4) . . ?
C00O C00Q H00Q 108.0 . . ?
C00O C00Q C01E 111.6(4) . . ?
C01E C00Q H00Q 108.0 . . ?
C00W C00R H00R 119.7 . . ?
C00W C00R C013 120.6(5) . . ?
C013 C00R H00R 119.7 . . ?
C01B C00S C01C 120.5(5) . . ?
C01H C00S C01B 119.4(5) . . ?
C01H C00S C01C 120.1(5) . . ?
C00P C00T H00T 118.8 . . ?
C011 C00T C00P 122.4(5) . . ?
C011 C00T H00T 118.8 . . ?
O005 C00U C00X 118.6(5) . . ?
O005 C00U C011 124.1(5) . . ?
C00X C00U C011 117.3(4) . . ?
C017 C00V C01I 121.2(5) . . ?
C00N C00W C01D 121.4(5) . . ?
C00R C00W C00N 119.7(5) . . ?
C00R C00W C01D 118.0(5) . . ?
C00U C00X C00Z 121.0(4) . . ?
C012 C00X C00U 120.9(5) . . ?
C012 C00X C00Z 118.1(5) . . ?
C00N C00Y C01L 124.6(5) . . ?
C014 C00Y C00N 118.7(5) . . ?
C014 C00Y C01L 116.8(5) . . ?
N00G C00Z C00X 112.8(4) . . ?
N00G C00Z H00A 109.0 . . ?
N00G C00Z H00B 109.0 . . ?
C00X C00Z H00A 109.0 . . ?
C00X C00Z H00B 109.0 . . ?
H00A C00Z H00B 107.8 . . ?
N00I C01A H01A 106.5 . . ?
N00I C01A C01M 110.1(4) . . ?
N00I C01A C01U 115.3(5) . . ?
C01M C01A H01A 106.5 . . ?
C01U C01A H01A 106.5 . . ?
C01U C01A C01M 111.2(5) . . ?
O006 C01B C00S 119.8(5) . . ?
O006 C01B C01I 121.5(5) . . ?
C01I C01B C00S 118.5(5) . . ?
N00I C01C C00S 114.1(5) . . ?
N00I C01C H01B 108.7 . . ?
N00I C01C H01C 108.7 . . ?
C00S C01C H01B 108.7 . . ?
C00S C01C H01C 108.7 . . ?
H01B C01C H01C 107.6 . . ?
N00H C01D C00W 117.5(4) . . ?
N00H C01D H01D 107.9 . . ?
N00H C01D H01E 107.9 . . ?
C00W C01D H01D 107.9 . . ?
C00W C01D H01E 107.9 . . ?
H01D C01D H01E 107.2 . . ?
C00Q C01E H01F 109.4 . . ?
C00Q C01E H01G 109.4 . . ?
C00Q C01E C01J 111.2(5) . . ?
H01F C01E H01G 108.0 . . ?
C01J C01E H01F 109.4 . . ?
C01J C01E H01G 109.4 . . ?
H01H C01F H01I 107.9 . . ?
C01J C01F H01H 109.2 . . ?
C01J C01F H01I 109.2 . . ?
C016 C01F H01H 109.2 . . ?
C016 C01F H01I 109.2 . . ?
C016 C01F C01J 111.8(5) . . ?
N00D C01G H01J 108.0 . . ?
N00D C01G C01N 113.1(4) . . ?
N00D C01G C010 108.1(4) . . ?
C01N C01G H01J 108.0 . . ?
C010 C01G H01J 108.0 . . ?
C010 C01G C01N 111.3(4) . . ?
C00S C01H C017 122.0(5) . . ?
C00V C01I C01B 120.1(5) . . ?
C00V C01I C01P 119.3(5) . . ?
C01B C01I C01P 120.3(5) . . ?
C01E C01J H01K 109.4 . . ?
C01E C01J H01L 109.4 . . ?
C01F C01J C01E 110.9(4) . . ?
C01F C01J H01K 109.4 . . ?
C01F C01J H01L 109.4 . . ?
H01K C01J H01L 108.0 . . ?
O00M C01K O009 122.3(5) . . ?
O00M C01K C017 124.8(6) . . ?
O009 C01K C017 112.8(5) . . ?
N00K C01L C00Y 114.7(5) . . ?
N00K C01L H01M 108.6 . . ?
N00K C01L H01N 108.6 . . ?
C00Y C01L H01M 108.6 . . ?
C00Y C01L H01N 108.6 . . ?
H01M C01L H01N 107.6 . . ?
N00K C01M C01A 107.6(4) . . ?
N00K C01M H01O 108.9 . . ?
N00K C01M C01V 112.9(5) . . ?
C01A C01M H01O 108.9 . . ?
C01A C01M C01V 109.5(5) . . ?
C01V C01M H01O 108.9 . . ?
C01G C01N H01P 109.8 . . ?
C01G C01N H01Q 109.8 . . ?
C01G C01N C01R 109.4(5) . . ?
H01P C01N H01Q 108.2 . . ?
C01R C01N H01P 109.8 . . ?
C01R C01N H01Q 109.8 . . ?
H01R C01O H01S 107.9 . . ?
C01R C01O H01R 109.3 . . ?
C01R C01O H01S 109.3 . . ?
C018 C01O H01R 109.3 . . ?
C018 C01O H01S 109.3 . . ?
C018 C01O C01R 111.7(5) . . ?
N00L C01P C01I 112.8(5) . . ?
N00L C01P H01T 109.0 . . ?
N00L C01P H01U 109.0 . . ?
C01I C01P H01T 109.0 . . ?
C01I C01P H01U 109.0 . . ?
H01T C01P H01U 107.8 . . ?
O008 C01Q H01V 109.5 . . ?
O008 C01Q H01W 109.5 . . ?
O008 C01Q H01X 109.5 . . ?
H01V C01Q H01W 109.5 . . ?
H01V C01Q H01X 109.5 . . ?
H01W C01Q H01X 109.5 . . ?
C01N C01R H01Y 109.6 . . ?
C01N C01R H 109.6 . . ?
C01O C01R C01N 110.4(5) . . ?
C01O C01R H01Y 109.6 . . ?
C01O C01R H 109.6 . . ?
H01Y C01R H 108.1 . . ?
O00E C01S O00F 123.5(6) . . ?
O00E C01S C013 123.6(6) . . ?
O00F C01S C013 112.8(5) . . ?
C01A C01U H01Z 109.6 . . ?
C01A C01U HA 109.6 . . ?
C01A C01U C01Y 110.1(6) . . ?
H01Z C01U HA 108.2 . . ?
C01Y C01U H01Z 109.6 . . ?
C01Y C01U HA 109.6 . . ?
C01M C01V H01 109.5 . . ?
C01M C01V HB 109.5 . . ?
H01 C01V HB 108.1 . . ?
C01W C01V C01M 110.7(6) . . ?
C01W C01V H01 109.5 . . ?
C01W C01V HB 109.5 . . ?
C01V C01W H0AA 109.3 . . ?
C01V C01W HC 109.3 . . ?
H0AA C01W HC 108.0 . . ?
C01Y C01W C01V 111.6(6) . . ?
C01Y C01W H0AA 109.3 . . ?
C01Y C01W HC 109.3 . . ?
O009 C01X H1AA 109.5 . . ?
O009 C01X HD 109.5 . . ?
O009 C01X HE 109.5 . . ?
H1AA C01X HD 109.5 . . ?
H1AA C01X HE 109.5 . . ?
HD C01X HE 109.5 . . ?
C01U C01Y H2AA 109.5 . . ?
C01U C01Y HF 109.5 . . ?
C01W C01Y C01U 110.6(6) . . ?
C01W C01Y H2AA 109.5 . . ?
C01W C01Y HF 109.5 . . ?
H2AA C01Y HF 108.1 . . ?
N00L C010 C01G 105.6(4) . . ?
N00L C010 H010 109.0 . . ?
N00L C010 C018 114.6(4) . . ?
C01G C010 H010 109.0 . . ?
C01G C010 C018 109.6(5) . . ?
C018 C010 H010 109.0 . . ?
C00T C011 C00U 120.0(5) . . ?
C00T C011 C019 116.2(5) . . ?
C00U C011 C019 123.8(5) . . ?
C00P C012 H012 119.3 . . ?
C00X C012 C00P 121.4(5) . . ?
C00X C012 H012 119.3 . . ?
C00R C013 C01S 122.1(6) . . ?
C014 C013 C00R 119.4(5) . . ?
C014 C013 C01S 118.4(5) . . ?
C00Y C014 H014 119.1 . . ?
C013 C014 C00Y 121.7(5) . . ?
C013 C014 H014 119.1 . . ?
O00B C015 O008 123.1(5) . . ?
O00B C015 C00P 125.4(5) . . ?
O008 C015 C00P 111.5(5) . . ?
C00O C016 H3AA 109.7 . . ?
C00O C016 HG 109.7 . . ?
C01F C016 C00O 109.7(4) . . ?
C01F C016 H3AA 109.7 . . ?
C01F C016 HG 109.7 . . ?
H3AA C016 HG 108.2 . . ?
C00V C017 C01H 118.6(5) . . ?
C00V C017 C01K 123.2(5) . . ?
C01H C017 C01K 118.0(5) . . ?
C01O C018 C010 109.6(5) . . ?
C01O C018 H4AA 109.8 . . ?
C01O C018 HH 109.8 . . ?
C010 C018 H4AA 109.8 . . ?
C010 C018 HH 109.8 . . ?
H4AA C018 HH 108.2 . . ?
N00D C019 C011 113.0(4) . . ?
N00D C019 H5AA 109.0 . . ?
N00D C019 HI 109.0 . . ?
C011 C019 H5AA 109.0 . . ?
C011 C019 HI 109.0 . . ?
H5AA C019 HI 107.8 . . ?
O00F C021 H02A 109.5 . . ?
O00F C021 H02B 109.5 . . ?
O00F C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
O00J C024 H024 113.2 . . ?
O022 C024 O00J 133.6(15) . . ?
O022 C024 H024 113.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O005 C00U C00X -39.3(6) . . . . ?
Cu01 O005 C00U C011 139.5(4) . . . . ?
Cu01 O007 C00N C00W 20.3(8) . . . . ?
Cu01 O007 C00N C00Y -162.7(4) . . . . ?
Cu01 N00G C00Q C00O -31.1(5) . . . . ?
Cu01 N00G C00Q C01E -155.1(4) . . . . ?
Cu01 N00G C00Z C00X -73.1(5) . . . . ?
Cu01 N00H C00O C00Q -46.3(4) . . . . ?
Cu01 N00H C00O C016 -170.4(4) . . . . ?
Cu01 N00H C01D C00W 53.9(6) . . . . ?
Cu02 O00J C024 O022 -179.4(10) . . . . ?
Cu02 O005 C00U C00X 167.4(3) . . . . ?
Cu02 O005 C00U C011 -13.7(7) . . . . ?
Cu02 O006 C01B C00S -140.6(4) . . . . ?
Cu02 O006 C01B C01I 43.2(6) . . . . ?
Cu02 N00D C01G C01N -151.4(4) . . . . ?
Cu02 N00D C01G C010 -27.6(5) . . . . ?
Cu02 N00D C019 C011 66.0(5) . . . . ?
Cu02 N00L C01P C01I 52.4(6) . . . . ?
Cu02 N00L C010 C01G -51.8(5) . . . . ?
Cu02 N00L C010 C018 -172.5(4) . . . . ?
Cu03 O006 C01B C00S 50.4(6) . . . . ?
Cu03 O006 C01B C01I -125.8(5) . . . . ?
Cu03 O007 C00N C00W -175.7(4) . . . . ?
Cu03 O007 C00N C00Y 1.3(8) . . . . ?
Cu03 N00I C01A C01M -40.2(5) . . . . ?
Cu03 N00I C01A C01U -167.1(4) . . . . ?
Cu03 N00I C01C C00S 58.7(5) . . . . ?
Cu03 N00K C01L C00Y 59.9(6) . . . . ?
Cu03 N00K C01M C01A -33.7(5) . . . . ?
Cu03 N00K C01M C01V -154.7(5) . . . . ?
O00E C01S C013 C00R -172.8(6) . . . . ?
O00E C01S C013 C014 11.1(9) . . . . ?
O00F C01S C013 C00R 9.5(8) . . . . ?
O00F C01S C013 C014 -166.6(5) . . . . ?
O00M C01K C017 C00V -177.8(7) . . . . ?
O00M C01K C017 C01H 7.2(10) . . . . ?
O005 C00U C00X C00Z 0.1(7) . . . . ?
O005 C00U C00X C012 -179.8(4) . . . . ?
O005 C00U C011 C00T 178.6(5) . . . . ?
O005 C00U C011 C019 -1.6(8) . . . . ?
O006 C01B C01I C00V 179.5(5) . . . . ?
O006 C01B C01I C01P 5.6(8) . . . . ?
O007 C00N C00W C00R -178.8(5) . . . . ?
O007 C00N C00W C01D 11.8(8) . . . . ?
O007 C00N C00Y C01L -0.4(9) . . . . ?
O007 C00N C00Y C014 179.4(5) . . . . ?
O009 C01K C017 C00V 4.1(8) . . . . ?
O009 C01K C017 C01H -170.8(5) . . . . ?
N00D C01G C01N C01R 179.9(5) . . . . ?
N00D C01G C010 N00L 52.5(5) . . . . ?
N00D C01G C010 C018 176.4(4) . . . . ?
N00G C00Q C01E C01J 176.6(4) . . . . ?
N00H C00O C00Q N00G 52.8(5) . . . . ?
N00H C00O C00Q C01E 177.3(4) . . . . ?
N00H C00O C016 C01F 179.8(4) . . . . ?
N00I C01A C01M N00K 50.0(6) . . . . ?
N00I C01A C01M C01V 173.0(4) . . . . ?
N00I C01A C01U C01Y -174.3(5) . . . . ?
N00K C01M C01V C01W 175.4(5) . . . . ?
N00L C010 C018 C01O 176.4(5) . . . . ?
C00N C00W C01D N00H -52.5(7) . . . . ?
C00N C00Y C01L N00K -33.8(8) . . . . ?
C00N C00Y C014 C013 1.0(8) . . . . ?
C00O N00H C01D C00W 170.0(4) . . . . ?
C00O C00Q C01E C01J 54.5(6) . . . . ?
C00P C00T C011 C00U 0.8(8) . . . . ?
C00P C00T C011 C019 -179.0(5) . . . . ?
C00Q N00G C00Z C00X 51.8(6) . . . . ?
C00Q C00O C016 C01F 57.0(6) . . . . ?
C00Q C01E C01J C01F -54.2(6) . . . . ?
C00R C00W C01D N00H 137.9(5) . . . . ?
C00R C013 C014 C00Y 1.1(8) . . . . ?
C00S C01B C01I C00V 3.2(8) . . . . ?
C00S C01B C01I C01P -170.7(5) . . . . ?
C00S C01H C017 C00V 0.4(8) . . . . ?
C00S C01H C017 C01K 175.5(5) . . . . ?
C00T C00P C012 C00X -3.5(8) . . . . ?
C00T C00P C015 O00B -0.7(9) . . . . ?
C00T C00P C015 O008 177.1(5) . . . . ?
C00T C011 C019 N00D 151.2(5) . . . . ?
C00U C00X C00Z N00G 63.9(6) . . . . ?
C00U C00X C012 C00P 1.8(8) . . . . ?
C00U C011 C019 N00D -28.6(8) . . . . ?
C00V C01I C01P N00L 128.2(6) . . . . ?
C00W C00N C00Y C01L 176.6(5) . . . . ?
C00W C00N C00Y C014 -3.7(8) . . . . ?
C00W C00R C013 C01S -176.7(5) . . . . ?
C00W C00R C013 C014 -0.6(8) . . . . ?
C00X C00U C011 C00T -2.5(8) . . . . ?
C00X C00U C011 C019 177.3(5) . . . . ?
C00Y C00N C00W C00R 4.2(8) . . . . ?
C00Y C00N C00W C01D -165.2(5) . . . . ?
C00Z N00G C00Q C00O -158.4(4) . . . . ?
C00Z N00G C00Q C01E 77.6(5) . . . . ?
C00Z C00X C012 C00P -178.1(5) . . . . ?
C01A N00I C01C C00S -64.5(6) . . . . ?
C01A C01M C01V C01W 55.6(7) . . . . ?
C01A C01U C01Y C01W -57.6(7) . . . . ?
C01B C00S C01C N00I -65.6(6) . . . . ?
C01B C00S C01H C017 2.0(8) . . . . ?
C01B C01I C01P N00L -57.8(7) . . . . ?
C01C N00I C01A C01M 86.6(6) . . . . ?
C01C N00I C01A C01U -40.3(7) . . . . ?
C01C C00S C01B O006 -1.6(8) . . . . ?
C01C C00S C01B C01I 174.8(5) . . . . ?
C01C C00S C01H C017 -176.5(5) . . . . ?
C01D N00H C00O C00Q -168.4(4) . . . . ?
C01D N00H C00O C016 67.4(6) . . . . ?
C01G N00D C019 C011 -171.6(4) . . . . ?
C01G C01N C01R C01O -56.4(8) . . . . ?
C01G C010 C018 C01O 57.9(6) . . . . ?
C01H C00S C01B O006 179.9(5) . . . . ?
C01H C00S C01B C01I -3.7(8) . . . . ?
C01H C00S C01C N00I 112.9(5) . . . . ?
C01I C00V C017 C01H -0.9(8) . . . . ?
C01I C00V C017 C01K -175.8(5) . . . . ?
C01J C01F C016 C00O -57.8(6) . . . . ?
C01L N00K C01M C01A -158.1(5) . . . . ?
C01L N00K C01M C01V 81.0(6) . . . . ?
C01L C00Y C014 C013 -179.2(5) . . . . ?
C01M N00K C01L C00Y -177.8(5) . . . . ?
C01M C01A C01U C01Y 59.3(7) . . . . ?
C01M C01V C01W C01Y -55.4(7) . . . . ?
C01N C01G C010 N00L 177.3(5) . . . . ?
C01N C01G C010 C018 -58.8(6) . . . . ?
C01P N00L C010 C01G 179.8(5) . . . . ?
C01P N00L C010 C018 59.1(7) . . . . ?
C01Q O008 C015 O00B -1.8(8) . . . . ?
C01Q O008 C015 C00P -179.6(5) . . . . ?
C01R C01O C018 C010 -58.2(7) . . . . ?
C01S C013 C014 C00Y 177.4(5) . . . . ?
C01U C01A C01M N00K 179.1(5) . . . . ?
C01U C01A C01M C01V -57.8(6) . . . . ?
C01V C01W C01Y C01U 56.5(7) . . . . ?
C01X O009 C01K O00M -7.4(9) . . . . ?
C01X O009 C01K C017 170.7(5) . . . . ?
C010 N00L C01P C01I 175.5(5) . . . . ?
C010 C01G C01N C01R 57.9(7) . . . . ?
C011 C00U C00X C00Z -178.8(5) . . . . ?
C011 C00U C00X C012 1.2(7) . . . . ?
C012 C00P C00T C011 2.2(8) . . . . ?
C012 C00P C015 O00B 179.4(6) . . . . ?
C012 C00P C015 O008 -2.9(7) . . . . ?
C012 C00X C00Z N00G -116.2(5) . . . . ?
C013 C00R C00W C00N -2.1(8) . . . . ?
C013 C00R C00W C01D 167.7(5) . . . . ?
C014 C00Y C01L N00K 146.4(5) . . . . ?
C015 C00P C00T C011 -177.7(5) . . . . ?
C015 C00P C012 C00X 176.4(5) . . . . ?
C016 C00O C00Q N00G 179.5(4) . . . . ?
C016 C00O C00Q C01E -56.0(6) . . . . ?
C016 C01F C01J C01E 56.7(7) . . . . ?
C017 C00V C01I C01B -1.0(8) . . . . ?
C017 C00V C01I C01P 173.0(5) . . . . ?
C018 C01O C01R C01N 57.8(8) . . . . ?
C019 N00D C01G C01N 87.8(6) . . . . ?
C019 N00D C01G C010 -148.5(4) . . . . ?
C021 O00F C01S O00E 2.4(9) . . . . ?
C021 O00F C01S C013 -179.9(6) . . . . ?

_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 -0.484 -0.484 0.016 826.5 277.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.794
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2481124'
loop_
_audit_author_name
_audit_author_address
'Xun Lin'
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_audit_creation_date             2025-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.066(C48 H51 Cu3 N6 O13 S1)'
_chemical_formula_sum            'C H Cu N O S'
_chemical_formula_weight         138.63
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           210
_space_group_name_H-M_alt        'F 41 3 2'
_space_group_name_Hall           'F 4d 2 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y+1/2, z+1/2'
3 '-x+1/2, y+1/2, -z'
4 'x+1/2, -y, -z+1/2'
5 'z, x, y'
6 'z+1/2, -x, -y+1/2'
7 '-z, -x+1/2, y+1/2'
8 '-z+1/2, x+1/2, -y'
9 'y, z, x'
10 '-y+1/2, z+1/2, -x'
11 'y+1/2, -z, -x+1/2'
12 '-y, -z+1/2, x+1/2'
13 'y+3/4, x+1/4, -z+3/4'
14 '-y+1/4, -x+1/4, -z+1/4'
15 'y+1/4, -x+3/4, z+3/4'
16 '-y+3/4, x+3/4, z+1/4'
17 'x+3/4, z+1/4, -y+3/4'
18 '-x+3/4, z+3/4, y+1/4'
19 '-x+1/4, -z+1/4, -y+1/4'
20 'x+1/4, -z+3/4, y+3/4'
21 'z+3/4, y+1/4, -x+3/4'
22 'z+1/4, -y+3/4, x+3/4'
23 '-z+3/4, y+3/4, x+1/4'
24 '-z+1/4, -y+1/4, -x+1/4'
25 'x, y+1/2, z+1/2'
26 '-x, -y+1, z+1'
27 '-x+1/2, y+1, -z+1/2'
28 'x+1/2, -y+1/2, -z+1'
29 'z, x+1/2, y+1/2'
30 'z+1/2, -x+1/2, -y+1'
31 '-z, -x+1, y+1'
32 '-z+1/2, x+1, -y+1/2'
33 'y, z+1/2, x+1/2'
34 '-y+1/2, z+1, -x+1/2'
35 'y+1/2, -z+1/2, -x+1'
36 '-y, -z+1, x+1'
37 'y+3/4, x+3/4, -z+5/4'
38 '-y+1/4, -x+3/4, -z+3/4'
39 'y+1/4, -x+5/4, z+5/4'
40 '-y+3/4, x+5/4, z+3/4'
41 'x+3/4, z+3/4, -y+5/4'
42 '-x+3/4, z+5/4, y+3/4'
43 '-x+1/4, -z+3/4, -y+3/4'
44 'x+1/4, -z+5/4, y+5/4'
45 'z+3/4, y+3/4, -x+5/4'
46 'z+1/4, -y+5/4, x+5/4'
47 '-z+3/4, y+5/4, x+3/4'
48 '-z+1/4, -y+3/4, -x+3/4'
49 'x+1/2, y, z+1/2'
50 '-x+1/2, -y+1/2, z+1'
51 '-x+1, y+1/2, -z+1/2'
52 'x+1, -y, -z+1'
53 'z+1/2, x, y+1/2'
54 'z+1, -x, -y+1'
55 '-z+1/2, -x+1/2, y+1'
56 '-z+1, x+1/2, -y+1/2'
57 'y+1/2, z, x+1/2'
58 '-y+1, z+1/2, -x+1/2'
59 'y+1, -z, -x+1'
60 '-y+1/2, -z+1/2, x+1'
61 'y+5/4, x+1/4, -z+5/4'
62 '-y+3/4, -x+1/4, -z+3/4'
63 'y+3/4, -x+3/4, z+5/4'
64 '-y+5/4, x+3/4, z+3/4'
65 'x+5/4, z+1/4, -y+5/4'
66 '-x+5/4, z+3/4, y+3/4'
67 '-x+3/4, -z+1/4, -y+3/4'
68 'x+3/4, -z+3/4, y+5/4'
69 'z+5/4, y+1/4, -x+5/4'
70 'z+3/4, -y+3/4, x+5/4'
71 '-z+5/4, y+3/4, x+3/4'
72 '-z+3/4, -y+1/4, -x+3/4'
73 'x+1/2, y+1/2, z'
74 '-x+1/2, -y+1, z+1/2'
75 '-x+1, y+1, -z'
76 'x+1, -y+1/2, -z+1/2'
77 'z+1/2, x+1/2, y'
78 'z+1, -x+1/2, -y+1/2'
79 '-z+1/2, -x+1, y+1/2'
80 '-z+1, x+1, -y'
81 'y+1/2, z+1/2, x'
82 '-y+1, z+1, -x'
83 'y+1, -z+1/2, -x+1/2'
84 '-y+1/2, -z+1, x+1/2'
85 'y+5/4, x+3/4, -z+3/4'
86 '-y+3/4, -x+3/4, -z+1/4'
87 'y+3/4, -x+5/4, z+3/4'
88 '-y+5/4, x+5/4, z+1/4'
89 'x+5/4, z+3/4, -y+3/4'
90 '-x+5/4, z+5/4, y+1/4'
91 '-x+3/4, -z+3/4, -y+1/4'
92 'x+3/4, -z+5/4, y+3/4'
93 'z+5/4, y+3/4, -x+3/4'
94 'z+3/4, -y+5/4, x+3/4'
95 '-z+5/4, y+5/4, x+1/4'
96 '-z+3/4, -y+3/4, -x+1/4'

_cell_length_a                   37.30060(10)
_cell_length_b                   37.30060(10)
_cell_length_c                   37.30060(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     51897.6(2)
_cell_formula_units_Z            484
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    10.266
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             32428
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            134515
_diffrn_reflns_theta_full        76.41
_diffrn_reflns_theta_max         76.41
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4188
_reflns_number_total             4552
_reflns_threshold_expression     >2sigma(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         4.163
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.297
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(14)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   5.576
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2248
_refine_ls_R_factor_gt           0.2147
_refine_ls_restrained_S_all      5.576
_refine_ls_shift/su_max          0.944
_refine_ls_shift/su_mean         0.113
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5230
_refine_ls_wR_factor_ref         0.5447
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: S1(0.333333) O6(0.333333)
 Fixed Uiso: H5A(0.107) H10A(0.126) H15A(0.1) H16A(0.102) H19A(0.164)
 H19B(0.164) H22A(0.147) H22B(0.147) H25A(0.149) H26A(0.16) H26B(0.16)
 H40A(0.144) H32A(0.204) H32B(0.204) H50A(0.338) H50B(0.338) H50C(0.338)
 Fixed X: H5A(0.1632) H10A(0.0831) H15A(0.0412) H16A(0.1577) H19A(-0.015)
 H19B(0.0062) H22A(0.0703) H22B(0.0924) H25A(0.1685) H26A(-0.0094) H26B(0.0147)
 H40A(0.1332) H32A(0.0351) H32B(0.0395) H50A(0.1867) H50B(0.2078) H50C(0.1668)
 Fixed Y: H5A(0.4154) H10A(0.4531) H15A(0.3916) H16A(0.4918) H19A(0.4454)
 H19B(0.4089) H22A(0.4064) H22B(0.4421) H25A(0.5354) H26A(0.4301) H26B(0.4647)
 H40A(0.479) H32A(0.452) H32B(0.4756) H50A(0.6278) H50B(0.6118) H50C(0.62)
 Fixed Z: H5A(0.24) H10A(0.2239) H15A(0.2244) H16A(0.2341) H19A(0.276)
 H19B(0.2734) H22A(0.2825) H22B(0.2844) H25A(0.1433) H26A(0.2067) H26B(0.2129)
 H40A(0.0863) H32A(0.3086) H32B(0.274) H50A(0.1775) H50B(0.2102) H50C(0.2137)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17629(6) 0.39804(5) 0.11742(5) 0.0721(7) Uani 1 1 d . . .
S1 S 0.16844(5) 0.33156(5) 0.16844(5) 0.0501(9) Uani 1 3 d S . .
O2 O 0.19124(18) 0.36082(19) 0.15349(18) 0.0550(15) Uani 1 1 d . . .
O1 O 0.1394(3) 0.4169(3) 0.1506(3) 0.085(3) Uani 1 1 d . . .
C5 C 0.1448(3) 0.4228(4) 0.2250(6) 0.089(5) Uani 1 1 d . . .
H5A H 0.1632 0.4154 0.2400 0.107 Uiso 1 1 calc R . .
N2 N 0.1095(2) 0.4064(3) 0.2248(4) 0.074(3) Uani 1 1 d . . .
O4 O 0.1793(4) 0.5546(4) 0.2434(6) 0.113(4) Uani 1 1 d . . .
C8 C 0.1490(3) 0.4547(4) 0.1973(7) 0.102(6) Uani 1 1 d . . .
C10 C 0.0783(3) 0.4288(4) 0.2326(6) 0.105(7) Uani 1 1 d . . .
H10A H 0.0831 0.4531 0.2239 0.126 Uiso 1 1 calc R . .
C11 C 0.1470(3) 0.4506(4) 0.1613(6) 0.092(5) Uani 1 1 d . . .
C12 C 0.1631(4) 0.5171(5) 0.1903(8) 0.106(7) Uani 1 1 d . . .
O5 O 0.1777(4) 0.5789(3) 0.1865(5) 0.120(5) Uani 1 1 d . . .
C15 C 0.0462(4) 0.4159(4) 0.2158(5) 0.084(4) Uani 1 1 d . . .
H15A H 0.0412 0.3916 0.2244 0.100 Uiso 1 1 calc R . .
C16 C 0.1568(3) 0.4888(3) 0.2093(6) 0.085(5) Uani 1 1 d . . .
H16A H 0.1577 0.4918 0.2341 0.102 Uiso 1 1 calc R . .
C18 C 0.1744(3) 0.5546(5) 0.2112(8) 0.107(8) Uani 1 1 d . . .
C19 C 0.0068(4) 0.4342(8) 0.2673(7) 0.136(10) Uani 1 1 d . . .
H19A H -0.0150 0.4454 0.2760 0.164 Uiso 1 1 calc R . .
H19B H 0.0062 0.4089 0.2734 0.164 Uiso 1 1 calc R . .
N1 N 0.0565(3) 0.4143(6) 0.1740(5) 0.116(6) Uani 1 1 d . . .
C22 C 0.0720(3) 0.4305(6) 0.2731(7) 0.123(8) Uani 1 1 d . . .
H22A H 0.0703 0.4064 0.2825 0.147 Uiso 1 1 calc R . .
H22B H 0.0924 0.4421 0.2844 0.147 Uiso 1 1 calc R . .
C25 C 0.1628(4) 0.5148(4) 0.1560(9) 0.124(10) Uani 1 1 d . . .
H25A H 0.1685 0.5354 0.1433 0.149 Uiso 1 1 calc R . .
C26 C 0.0108(5) 0.4399(7) 0.2197(8) 0.133(10) Uani 1 1 d . . .
H26A H -0.0094 0.4301 0.2067 0.160 Uiso 1 1 calc R . .
H26B H 0.0147 0.4647 0.2129 0.160 Uiso 1 1 calc R . .
C38 C 0.1531(4) 0.4785(5) 0.1321(10) 0.126(10) Uani 1 1 d . . .
C40 C 0.1509(7) 0.4689(4) 0.1007(8) 0.120(7) Uani 1 1 d . . .
H40A H 0.1332 0.4790 0.0863 0.144 Uiso 1 1 calc R . .
C32 C 0.0377(4) 0.4511(9) 0.2828(10) 0.170(15) Uani 1 1 d . . .
H32A H 0.0351 0.4520 0.3086 0.204 Uiso 1 1 calc R . .
H32B H 0.0395 0.4756 0.2740 0.204 Uiso 1 1 calc R . .
O6 O 0.19089(15) 0.30911(15) 0.19089(15) 0.053(2) Uani 1 3 d S . .
C50 C 0.1853(9) 0.6119(5) 0.1977(15) 0.23(2) Uani 1 1 d . . .
H50A H 0.1867 0.6278 0.1775 0.338 Uiso 1 1 calc R . .
H50B H 0.2078 0.6118 0.2102 0.338 Uiso 1 1 calc R . .
H50C H 0.1668 0.6200 0.2137 0.338 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 2.012(7) . ?
Cu1 O1 2.121(10) 78_455 ?
Cu1 O1 1.981(11) . ?
Cu1 N2 2.036(12) 78_455 ?
Cu1 N1 2.071(11) 78_455 ?
S1 O2 1.491(7) . ?
S1 O2 1.492(7) 60_554 ?
S1 O2 1.492(7) 78_455 ?
S1 O6 1.450(10) . ?
O1 Cu1 2.121(10) 60_554 ?
O1 C11 1.348(19) . ?
C5 N2 1.451(15) . ?
C5 C8 1.58(3) . ?
N2 Cu1 2.036(12) 60_554 ?
N2 C10 1.463(12) . ?
O4 C18 1.22(3) . ?
C8 C11 1.35(3) . ?
C8 C16 1.383(18) . ?
C10 C15 1.44(2) . ?
C10 C22 1.53(3) . ?
C11 C38 1.52(3) . ?
C12 C16 1.29(3) . ?
C12 C18 1.65(3) . ?
C12 C25 1.28(4) . ?
O5 C18 1.30(3) . ?
O5 C50 1.33(3) . ?
C15 N1 1.61(3) . ?
C15 C26 1.60(2) . ?
C19 C26 1.79(4) . ?
C19 C32 1.44(3) . ?
N1 Cu1 2.071(11) 60_554 ?
N1 C40 1.40(3) 60_554 ?
C22 C32 1.53(2) . ?
C25 C38 1.66(4) . ?
C38 C40 1.23(4) . ?
C40 N1 1.40(3) 78_455 ?

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
O2 Cu1 O1 94.3(4) . 78_455 ?
O2 Cu1 N2 87.1(3) . 78_455 ?
O2 Cu1 N1 163.6(6) . 78_455 ?
O1 Cu1 O2 91.1(4) . . ?
O1 Cu1 O1 107.3(7) . 78_455 ?
O1 Cu1 N2 160.0(5) . 78_455 ?
O1 Cu1 N1 92.2(6) . 78_455 ?
N2 Cu1 O1 92.7(5) 78_455 78_455 ?
N2 Cu1 N1 84.3(6) 78_455 78_455 ?
N1 Cu1 O1 100.1(7) 78_455 78_455 ?
O2 S1 O2 110.9(3) 60_554 . ?
O2 S1 O2 110.9(3) 60_554 78_455 ?
O2 S1 O2 110.9(3) . 78_455 ?
O6 S1 O2 108.0(3) . 78_455 ?
O6 S1 O2 108.0(3) . . ?
O6 S1 O2 108.0(3) . 60_554 ?
S1 O2 Cu1 126.6(4) . . ?
Cu1 O1 Cu1 121.7(5) . 60_554 ?
C11 O1 Cu1 111.6(9) . . ?
C11 O1 Cu1 124.6(11) . 60_554 ?
N2 C5 C8 113.9(13) . . ?
C5 N2 Cu1 108.2(10) . 60_554 ?
C5 N2 C10 118.5(10) . . ?
C10 N2 Cu1 108.4(10) . 60_554 ?
C11 C8 C5 123.9(12) . . ?
C16 C8 C5 120(2) . . ?
C16 C8 C11 116(2) . . ?
N2 C10 C22 110.0(17) . . ?
C15 C10 N2 112.6(10) . . ?
C15 C10 C22 108.4(13) . . ?
O1 C11 C8 114.1(16) . . ?
O1 C11 C38 117(2) . . ?
C8 C11 C38 128.6(17) . . ?
C16 C12 C18 119(2) . . ?
C25 C12 C16 119.3(19) . . ?
C25 C12 C18 121.9(19) . . ?
C18 O5 C50 116(3) . . ?
C10 C15 N1 103.7(14) . . ?
C10 C15 C26 117.4(13) . . ?
C26 C15 N1 107.7(16) . . ?
C12 C16 C8 128(2) . . ?
O4 C18 C12 120.1(17) . . ?
O4 C18 O5 134(2) . . ?
O5 C18 C12 106(2) . . ?
C32 C19 C26 106(2) . . ?
C15 N1 Cu1 100.1(9) . 60_554 ?
C40 N1 Cu1 110.6(13) 60_554 60_554 ?
C40 N1 C15 116.8(17) 60_554 . ?
C32 C22 C10 112(2) . . ?
C12 C25 C38 126.4(18) . . ?
C15 C26 C19 95.4(18) . . ?
C11 C38 C25 102(2) . . ?
C40 C38 C11 118.2(17) . . ?
C40 C38 C25 140(2) . . ?
C38 C40 N1 123(2) . 78_455 ?
C19 C32 C22 110.8(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
