# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_MOP-15_DMSO
_database_code_depnum_ccdc_archive 'CCDC 2193899'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;Flinders Universty
Australia
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C216 H216 Cu24 N24 O120 S12 [+ C106 H378 O83 S53]'
_chemical_formula_sum            
'C216 H216 Cu24 N24 O120 S12 [+ C106 H378 O83 S53]'
_chemical_formula_weight         6977.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   25.196(5)
_cell_length_b                   25.765(5)
_cell_length_c                   26.927(5)
_cell_angle_alpha                108.23(3)
_cell_angle_beta                 103.21(3)
_cell_angle_gamma                111.69(3)
_cell_volume                     14204(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    54527
_cell_measurement_theta_min      0.73
_cell_measurement_theta_max      23.55

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.813
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.969
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            157366
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.865
_diffrn_reflns_theta_max         24.407
_diffrn_reflns_theta_full        24.407
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             43770
_reflns_number_gt                28525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         43770
_refine_ls_number_parameters     1895
_refine_ls_number_restraints     3338
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0914
_refine_ls_wR_factor_ref         0.3377
_refine_ls_wR_factor_gt          0.3115
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.87457(4) 0.68122(4) 0.89753(4) 0.0749(2) Uani 1 1 d . . . . .
Cu2 Cu 0.27001(5) 0.75411(5) 0.45139(4) 0.0828(3) Uani 1 1 d . U . . .
O02C O 0.4207(3) 0.2606(3) 0.2935(3) 0.1115(19) Uani 1 1 d . . . . .
O02G O 0.3002(3) 0.3878(3) 0.2689(2) 0.1109(19) Uani 1 1 d . . . . .
Cu3 Cu 0.32957(5) 0.69048(5) 0.46515(4) 0.0783(2) Uani 1 1 d . U . . .
Cu4 Cu 0.21431(5) 0.54181(5) 0.72925(4) 0.0864(3) Uani 1 1 d . U . . .
Cu5 Cu 0.29492(5) 0.53797(5) 0.68155(4) 0.0861(3) Uani 1 1 d . U . . .
O5 O 0.3630(4) 0.5413(4) 0.6467(4) 0.145(3) Uani 1 1 d . . . . .
Cu6 Cu 0.08209(4) 0.11093(4) 0.38283(4) 0.0809(3) Uani 1 1 d . U . . .
O6 O 0.2755(3) 0.2774(3) 0.4206(4) 0.136(3) Uani 1 1 d . . . . .
Cu7 Cu 0.18964(4) 0.20573(4) 0.40804(4) 0.0814(3) Uani 1 1 d . U . . .
Cu8 Cu 0.36289(4) 0.06202(4) 0.14985(4) 0.0753(2) Uani 1 1 d . U . . .
Cu9 Cu 0.39519(4) 0.17140(4) 0.22996(4) 0.0733(2) Uani 1 1 d . U . . .
Cu10 Cu 0.46299(4) 0.34641(4) 0.71638(4) 0.0761(2) Uani 1 1 d . U . . .
Cu11 Cu 0.22132(4) 0.35957(4) 0.19616(3) 0.0729(2) Uani 1 1 d . U . . .
Cu12 Cu 0.55130(4) 0.71188(4) 0.21842(4) 0.0779(2) Uani 1 1 d . U . . .
O17 O 0.4782(4) 0.4024(4) 0.6715(3) 0.129(2) Uani 1 1 d . . . . .
O18 O 0.3783(4) 0.6399(4) 0.4776(4) 0.148(3) Uani 1 1 d . . . . .
C1_1 C 0.1396(5) 0.6773(5) 0.6018(4) 0.106(3) Uani 1 1 d . U . . .
C2_1 C 0.2276(4) 0.6408(4) 0.5841(3) 0.095(2) Uani 1 1 d . U . . .
H2_1 H 0.253981 0.624953 0.575985 0.114 Uiso 1 1 calc R U . . .
C3_1 C 0.1697(4) 0.6937(5) 0.5665(4) 0.102(2) Uani 1 1 d . U . . .
H3_1 H 0.159919 0.716906 0.549306 0.123 Uiso 1 1 calc R U . . .
C4_1 C 0.1596(4) 0.6454(5) 0.6306(4) 0.101(2) Uani 1 1 d . U . . .
H4_1 H 0.142179 0.635471 0.655526 0.121 Uiso 1 1 calc R U . . .
C5_1 C 0.2027(4) 0.6297(4) 0.6222(3) 0.092(2) Uani 1 1 d . U . . .
C6_1 C 0.2141(4) 0.6757(4) 0.5569(3) 0.087(2) Uani 1 1 d . U . . .
C10_1 C 0.2221(4) 0.5968(4) 0.6530(3) 0.092(2) Uani 1 1 d . U . . .
C11_1 C 0.2431(4) 0.6886(5) 0.5169(3) 0.093(2) Uani 1 1 d . U . . .
O12_1 O 0.2315(3) 0.7265(3) 0.4997(2) 0.0946(15) Uani 1 1 d . U . . .
O13_1 O 0.2597(3) 0.5768(3) 0.6409(2) 0.0950(15) Uani 1 1 d . U . . .
O14_1 O 0.2001(3) 0.5897(3) 0.6897(2) 0.0947(15) Uani 1 1 d . U . . .
O15_1 O 0.2763(3) 0.6658(3) 0.5056(2) 0.0964(15) Uani 1 1 d . U . . .
N16_1 N 0.0968(4) 0.6969(5) 0.6108(4) 0.132(3) Uani 1 1 d . U . . .
H16A_1 H 0.088733 0.718852 0.594976 0.158 Uiso 1 1 calc R U . . .
H16B_1 H 0.078354 0.687096 0.632220 0.158 Uiso 1 1 calc R U . . .
C1_2 C 0.7105(6) 0.4900(5) 0.9552(5) 0.138(4) Uani 1 1 d . U . . .
C2_2 C 0.6576(4) 0.4987(4) 0.8583(4) 0.088(2) Uani 1 1 d . U . . .
H2_2 H 0.642283 0.500181 0.824170 0.106 Uiso 1 1 calc R U . . .
C3_2 C 0.7378(5) 0.5394(5) 0.9456(4) 0.122(4) Uani 1 1 d . U . . .
H3_2 H 0.773979 0.573541 0.974533 0.146 Uiso 1 1 calc R U . . .
C4_2 C 0.6488(5) 0.4495(5) 0.9207(4) 0.122(3) Uani 1 1 d . U . . .
H4_2 H 0.625260 0.420481 0.931039 0.146 Uiso 1 1 calc R U . . .
C5_2 C 0.6204(4) 0.4515(4) 0.8695(3) 0.089(2) Uani 1 1 d . U . . .
C6_2 C 0.7164(4) 0.5427(4) 0.8971(3) 0.0841(19) Uani 1 1 d . U . . .
C10_2 C 0.5587(4) 0.4022(3) 0.8272(3) 0.0777(17) Uani 1 1 d . U . . .
C11_2 C 0.7588(4) 0.5899(4) 0.8820(4) 0.0830(18) Uani 1 1 d . U . . .
O12_2 O 0.8120(3) 0.6252(3) 0.9169(2) 0.0931(15) Uani 1 1 d . U . . .
O13_2 O 0.5406(2) 0.4062(2) 0.7799(2) 0.0839(13) Uani 1 1 d . U . . .
O14_2 O 0.5273(3) 0.3609(3) 0.8385(2) 0.0911(15) Uani 1 1 d . U . . .
O15_2 O 0.7324(2) 0.5893(2) 0.8350(2) 0.0865(14) Uani 1 1 d . U . . .
N16_2 N 0.7358(6) 0.4833(6) 1.0067(5) 0.232(8) Uani 1 1 d . U . . .
H16A_2 H 0.770770 0.512466 1.033322 0.278 Uiso 1 1 calc R U . . .
H16B_2 H 0.715675 0.450203 1.009930 0.278 Uiso 1 1 calc R U . . .
C1_3 C 0.2085(4) 0.0766(4) 0.5839(4) 0.097(2) Uani 1 1 d . U . . .
C2_3 C 0.2700(4) 0.1852(4) 0.5729(3) 0.0848(19) Uani 1 1 d . U . . .
H2_3 H 0.290224 0.220230 0.567738 0.102 Uiso 1 1 calc R U . . .
C3_3 C 0.2654(4) 0.1271(5) 0.6268(4) 0.097(2) Uani 1 1 d . U . . .
H3_3 H 0.282464 0.124018 0.659507 0.117 Uiso 1 1 calc R U . . .
C4_3 C 0.1830(4) 0.0842(4) 0.5382(4) 0.095(2) Uani 1 1 d . U . . .
H4_3 H 0.144176 0.053134 0.510640 0.114 Uiso 1 1 calc R U . . .
C5_3 C 0.2135(4) 0.1370(4) 0.5320(3) 0.0862(19) Uani 1 1 d . U . . .
C6_3 C 0.2966(4) 0.1812(4) 0.6217(3) 0.090(2) Uani 1 1 d . U . . .
C10_3 C 0.1847(4) 0.1433(4) 0.4804(3) 0.088(2) Uani 1 1 d . U . . .
C11_3 C 0.3549(4) 0.2328(4) 0.6675(3) 0.0876(19) Uani 1 1 d . U . . .
O12_3 O 0.3736(3) 0.2262(3) 0.7122(2) 0.0935(15) Uani 1 1 d . U . . .
O13_3 O 0.2189(3) 0.1861(3) 0.4696(2) 0.1020(17) Uani 1 1 d . U . . .
O14_3 O 0.1275(3) 0.1058(3) 0.4490(2) 0.0923(15) Uani 1 1 d . U . . .
O15_3 O 0.3838(3) 0.2791(3) 0.6588(2) 0.0882(14) Uani 1 1 d . U . . .
N16_3 N 0.1801(4) 0.0234(5) 0.5900(4) 0.146(4) Uani 1 1 d . U . . .
H16A_3 H 0.144801 -0.006524 0.564443 0.175 Uiso 1 1 calc R U . . .
H16B_3 H 0.197483 0.020079 0.619451 0.175 Uiso 1 1 calc R U . . .
C1_4 C 0.0197(5) 0.3037(5) 0.5155(4) 0.110(3) Uani 1 1 d . U . . .
C2_4 C 0.1444(4) 0.3378(4) 0.5382(4) 0.095(2) Uani 1 1 d . U . . .
H2_4 H 0.185674 0.350015 0.543362 0.114 Uiso 1 1 calc R U . . .
C3_4 C 0.0673(4) 0.3609(4) 0.5609(4) 0.103(2) Uani 1 1 d . U . . .
H3_4 H 0.056462 0.387806 0.582999 0.124 Uiso 1 1 calc R U . . .
C4_4 C 0.0355(5) 0.2612(5) 0.4848(4) 0.110(3) Uani 1 1 d . U . . .
H4_4 H 0.005225 0.221340 0.457814 0.132 Uiso 1 1 calc R U . . .
C5_4 C 0.0994(4) 0.2809(5) 0.4961(4) 0.096(2) Uani 1 1 d . U . . .
C6_4 C 0.1295(4) 0.3779(5) 0.5735(4) 0.100(2) Uani 1 1 d . U . . .
C10_4 C 0.1148(4) 0.2359(4) 0.4594(4) 0.094(2) Uani 1 1 d . U . . .
C11_4 C 0.1777(4) 0.4362(4) 0.6222(4) 0.095(2) Uani 1 1 d . U . . .
O12_4 O 0.1604(3) 0.4645(3) 0.6563(3) 0.1053(17) Uani 1 1 d . U . . .
O13_4 O 0.1681(3) 0.2599(3) 0.4569(2) 0.0981(16) Uani 1 1 d . U . . .
O14_4 O 0.0743(3) 0.1809(3) 0.4337(2) 0.0920(14) Uani 1 1 d . U . . .
O15_4 O 0.2302(3) 0.4545(3) 0.6237(3) 0.114(2) Uani 1 1 d . U . . .
N16_4 N -0.0436(4) 0.2860(5) 0.5044(4) 0.134(3) Uani 1 1 d . U . . .
H16A_4 H -0.071814 0.249406 0.478989 0.161 Uiso 1 1 calc R U . . .
H16B_4 H -0.053954 0.311776 0.522994 0.161 Uiso 1 1 calc R U . . .
C1_5 C -0.0375(4) 0.1467(4) 0.1816(4) 0.088(2) Uani 1 1 d . U . . .
C2_5 C 0.0893(4) 0.2178(4) 0.2441(3) 0.0809(18) Uani 1 1 d . U . . .
H2_5 H 0.131924 0.240626 0.264632 0.097 Uiso 1 1 calc R U . . .
C3_5 C -0.0089(4) 0.1416(4) 0.2292(3) 0.089(2) Uani 1 1 d . U . . .
H3_5 H -0.032728 0.112990 0.239713 0.106 Uiso 1 1 calc R U . . .
C4_5 C -0.0008(4) 0.1892(3) 0.1655(3) 0.0814(18) Uani 1 1 d . U . . .
H4_5 H -0.018646 0.193598 0.133877 0.098 Uiso 1 1 calc R U . . .
C5_5 C 0.0623(3) 0.2242(3) 0.1972(3) 0.0773(17) Uani 1 1 d . U . . .
C6_5 C 0.0520(4) 0.1768(4) 0.2603(3) 0.0807(18) Uani 1 1 d . U . . .
C10_5 C 0.1018(4) 0.2695(4) 0.1794(3) 0.0755(16) Uani 1 1 d . U . . .
C11_5 C 0.0822(4) 0.1714(4) 0.3111(3) 0.0818(18) Uani 1 1 d . U . . .
O12_5 O 0.0480(2) 0.1271(3) 0.3197(2) 0.0926(15) Uani 1 1 d . U . . .
O13_5 O 0.1595(2) 0.3035(2) 0.2121(2) 0.0851(13) Uani 1 1 d . U . . .
O14_5 O 0.0765(2) 0.2685(2) 0.1331(2) 0.0818(13) Uani 1 1 d . U . . .
O15_5 O 0.1386(3) 0.2094(3) 0.3420(2) 0.0957(16) Uani 1 1 d . U . . .
N16_5 N -0.1011(4) 0.1125(5) 0.1514(5) 0.144(4) Uani 1 1 d . U . . .
H16A_5 H -0.123702 0.087409 0.161924 0.172 Uiso 1 1 calc R U . . .
H16B_5 H -0.117977 0.116267 0.122033 0.172 Uiso 1 1 calc R U . . .
C1_6 C 0.0891(6) 0.5395(5) 0.2220(5) 0.138(4) Uani 1 1 d . U . . .
C2_6 C 0.1868(4) 0.5278(3) 0.2857(3) 0.0816(18) Uani 1 1 d . U . . .
H2_6 H 0.220606 0.525954 0.306276 0.098 Uiso 1 1 calc R U . . .
C3_6 C 0.0966(5) 0.4852(5) 0.1999(5) 0.125(4) Uani 1 1 d . U . . .
H3_6 H 0.067981 0.452578 0.164722 0.150 Uiso 1 1 calc R U . . .
C4_6 C 0.1273(5) 0.5829(5) 0.2784(4) 0.111(3) Uani 1 1 d . U . . .
H4_6 H 0.120016 0.615689 0.295208 0.133 Uiso 1 1 calc R U . . .
C5_6 C 0.1751(4) 0.5783(4) 0.3095(4) 0.098(2) Uani 1 1 d . U . . .
C6_6 C 0.1465(4) 0.4810(4) 0.2305(3) 0.0877(19) Uani 1 1 d . U . . .
C10_6 C 0.2200(4) 0.6308(4) 0.3656(4) 0.090(2) Uani 1 1 d . U . . .
C11_6 C 0.1565(4) 0.4275(4) 0.2022(3) 0.0826(18) Uani 1 1 d . U . . .
O12_6 O 0.1207(3) 0.3904(3) 0.1510(2) 0.0912(15) Uani 1 1 d . U . . .
O13_6 O 0.2661(3) 0.6256(3) 0.3920(2) 0.0894(14) Uani 1 1 d . U . . .
O14_6 O 0.2090(3) 0.6737(3) 0.3852(2) 0.0942(15) Uani 1 1 d . U . . .
O15_6 O 0.2014(3) 0.4252(2) 0.2305(2) 0.0854(13) Uani 1 1 d . U . . .
N16_6 N 0.0396(6) 0.5432(6) 0.1926(5) 0.209(7) Uani 1 1 d . U . . .
H16A_6 H 0.031664 0.572301 0.208848 0.250 Uiso 1 1 calc R U . . .
H16B_6 H 0.016364 0.516305 0.157939 0.250 Uiso 1 1 calc R U . . .
C1_7 C 0.4842(6) 0.9792(5) 0.6663(4) 0.118(3) Uani 1 1 d . U . . .
C2_7 C 0.4692(4) 0.8594(4) 0.6434(3) 0.0856(19) Uani 1 1 d . U . . .
H2_7 H 0.465574 0.819968 0.634358 0.103 Uiso 1 1 calc R U . . .
C3_7 C 0.4384(5) 0.9269(4) 0.6146(4) 0.100(2) Uani 1 1 d . U . . .
H3_7 H 0.412560 0.931667 0.587635 0.120 Uiso 1 1 calc R U . . .
C4_7 C 0.5193(4) 0.9673(4) 0.7063(4) 0.099(2) Uani 1 1 d . U . . .
H4_7 H 0.548811 1.000401 0.740887 0.119 Uiso 1 1 calc R U . . .
C5_7 C 0.5114(4) 0.9085(4) 0.6958(4) 0.092(2) Uani 1 1 d . U . . .
C6_7 C 0.4330(4) 0.8693(4) 0.6050(3) 0.089(2) Uani 1 1 d . U . . .
C10_7 C 0.5509(3) 0.8994(4) 0.7391(3) 0.0803(17) Uani 1 1 d . U . . .
C11_7 C 0.3836(4) 0.8141(4) 0.5478(4) 0.092(2) Uani 1 1 d . U . . .
O12_7 O 0.3447(3) 0.8229(3) 0.5206(2) 0.0968(16) Uani 1 1 d . U . . .
O13_7 O 0.5512(3) 0.8481(3) 0.7228(2) 0.0867(13) Uani 1 1 d . U . . .
O14_7 O 0.5802(2) 0.9424(3) 0.7892(2) 0.0918(15) Uani 1 1 d . U . . .
O15_7 O 0.3869(3) 0.7633(3) 0.5357(2) 0.0963(16) Uani 1 1 d . U . . .
N16_7 N 0.4915(5) 1.0376(4) 0.6750(4) 0.137(3) Uani 1 1 d . U . . .
H16A_7 H 0.518663 1.069444 0.706267 0.165 Uiso 1 1 calc R U . . .
H16B_7 H 0.468802 1.042060 0.649239 0.165 Uiso 1 1 calc R U . . .
C1_8 C 0.4206(5) 0.8056(5) 0.9092(5) 0.126(4) Uani 1 1 d . U . . .
C2_8 C 0.4364(3) 0.7406(4) 0.8150(3) 0.0794(17) Uani 1 1 d . U . . .
H2_8 H 0.444094 0.718993 0.785120 0.095 Uiso 1 1 calc R U . . .
C3_8 C 0.4695(4) 0.8320(5) 0.8967(4) 0.108(3) Uani 1 1 d . U . . .
H3_8 H 0.498735 0.873282 0.920658 0.129 Uiso 1 1 calc R U . . .
C4_8 C 0.3754(4) 0.7424(5) 0.8697(4) 0.112(3) Uani 1 1 d . U . . .
H4_8 H 0.340375 0.722189 0.876149 0.135 Uiso 1 1 calc R U . . .
C5_8 C 0.3835(4) 0.7118(4) 0.8230(4) 0.0867(19) Uani 1 1 d . U . . .
C6_8 C 0.4781(4) 0.8018(4) 0.8518(3) 0.0827(19) Uani 1 1 d . U . . .
C10_8 C 0.3349(4) 0.6459(4) 0.7814(3) 0.0821(18) Uani 1 1 d . U . . .
C11_8 C 0.5334(4) 0.8330(4) 0.8381(3) 0.0775(17) Uani 1 1 d . U . . .
O12_8 O 0.5668(2) 0.8907(3) 0.8658(2) 0.0898(14) Uani 1 1 d . U . . .
O13_8 O 0.3485(2) 0.6197(2) 0.7419(2) 0.0864(14) Uani 1 1 d . U . . .
O14_8 O 0.2874(2) 0.6211(3) 0.7898(2) 0.0923(15) Uani 1 1 d . U . . .
O15_8 O 0.5412(2) 0.7990(2) 0.7988(2) 0.0834(13) Uani 1 1 d . U . . .
N16_8 N 0.4086(5) 0.8336(5) 0.9553(4) 0.194(6) Uani 1 1 d . U . . .
H16A_8 H 0.433872 0.871722 0.979390 0.232 Uiso 1 1 calc R U . . .
H16B_8 H 0.375879 0.812946 0.959823 0.232 Uiso 1 1 calc R U . . .
C1_9 C 0.1574(4) 0.0862(4) 0.0021(4) 0.0871(19) Uani 1 1 d . U . . .
C2_9 C 0.2449(3) 0.1866(4) 0.1059(3) 0.0777(17) Uani 1 1 d . U . . .
H2_9 H 0.274458 0.219290 0.140705 0.093 Uiso 1 1 calc R U . . .
C3_9 C 0.1529(4) 0.1419(4) 0.0234(3) 0.0816(18) Uani 1 1 d . U . . .
H3_9 H 0.120621 0.144905 0.001802 0.098 Uiso 1 1 calc R U . . .
C4_9 C 0.2076(3) 0.0853(3) 0.0338(3) 0.0752(16) Uani 1 1 d . U . . .
H4_9 H 0.213052 0.050528 0.020079 0.090 Uiso 1 1 calc R U . . .
C5_9 C 0.2492(3) 0.1330(3) 0.0841(3) 0.0764(16) Uani 1 1 d . U . . .
C6_9 C 0.1947(4) 0.1910(4) 0.0746(4) 0.0878(19) Uani 1 1 d . U . . .
C10_9 C 0.3012(4) 0.1283(4) 0.1217(3) 0.0801(17) Uani 1 1 d . U . . .
C11_9 C 0.1881(4) 0.2479(4) 0.1002(3) 0.0767(17) Uani 1 1 d . U . . .
O12_9 O 0.1447(2) 0.2515(2) 0.0691(2) 0.0829(13) Uani 1 1 d . U . . .
O13_9 O 0.3350(2) 0.1734(3) 0.1700(2) 0.0907(14) Uani 1 1 d . U . . .
O14_9 O 0.3086(2) 0.0812(3) 0.1018(2) 0.0841(13) Uani 1 1 d . U . . .
O15_9 O 0.2260(3) 0.2888(3) 0.1483(2) 0.0881(14) Uani 1 1 d . U . . .
N16_9 N 0.1129(4) 0.0377(4) -0.0500(3) 0.114(2) Uani 1 1 d . U . . .
H16A_9 H 0.116034 0.004543 -0.064176 0.137 Uiso 1 1 calc R U . . .
H16B_9 H 0.082240 0.040814 -0.068129 0.137 Uiso 1 1 calc R U . . .
C1_10 C 0.1466(4) -0.0563(4) 0.2139(4) 0.102(3) Uani 1 1 d . U . . .
C2_10 C 0.2242(3) 0.0729(4) 0.2726(3) 0.0821(19) Uani 1 1 d . U . . .
H2_10 H 0.250256 0.115629 0.292153 0.098 Uiso 1 1 calc R U . . .
C3_10 C 0.1990(4) -0.0249(4) 0.2022(4) 0.0861(19) Uani 1 1 d . U . . .
H3_10 H 0.206631 -0.047755 0.172923 0.103 Uiso 1 1 calc R U . . .
C4_10 C 0.1332(4) -0.0171(4) 0.2558(3) 0.099(2) Uani 1 1 d . U . . .
H4_10 H 0.098414 -0.034572 0.263594 0.119 Uiso 1 1 calc R U . . .
C5_10 C 0.1730(4) 0.0470(4) 0.2844(3) 0.087(2) Uani 1 1 d . U . . .
C6_10 C 0.2380(3) 0.0374(4) 0.2328(3) 0.0774(17) Uani 1 1 d . U . . .
C10_10 C 0.1601(3) 0.0869(4) 0.3280(3) 0.0822(19) Uani 1 1 d . U . . .
C11_10 C 0.2904(4) 0.0668(4) 0.2183(3) 0.0841(19) Uani 1 1 d . U . . .
O12_10 O 0.2984(2) 0.0321(3) 0.1782(2) 0.0889(14) Uani 1 1 d . U . . .
O13_10 O 0.1991(2) 0.1422(3) 0.3546(2) 0.0851(13) Uani 1 1 d . U . . .
O14_10 O 0.1093(3) 0.0601(3) 0.3345(2) 0.0932(15) Uani 1 1 d . U . . .
O15_10 O 0.3259(3) 0.1251(2) 0.2464(2) 0.0913(15) Uani 1 1 d . U . . .
N16_10 N 0.1097(4) -0.1186(4) 0.1826(4) 0.133(3) Uani 1 1 d . U . . .
H16A_10 H 0.117911 -0.138906 0.156096 0.160 Uiso 1 1 calc R U . . .
H16B_10 H 0.078172 -0.137783 0.189325 0.160 Uiso 1 1 calc R U . . .
C1_11 C 0.3874(5) 0.8162(4) 0.2904(4) 0.097(2) Uani 1 1 d . U . . .
C2_11 C 0.4235(4) 0.7528(4) 0.3452(4) 0.089(2) Uani 1 1 d . U . . .
H2_11 H 0.437041 0.733092 0.364788 0.107 Uiso 1 1 calc R U . . .
C3_11 C 0.4269(4) 0.7925(4) 0.2771(4) 0.095(2) Uani 1 1 d . U . . .
H3_11 H 0.441866 0.798853 0.249833 0.114 Uiso 1 1 calc R U . . .
C4_11 C 0.3650(4) 0.8063(4) 0.3322(4) 0.096(2) Uani 1 1 d . U . . .
H4_11 H 0.338718 0.821600 0.341454 0.115 Uiso 1 1 calc R U . . .
C5_11 C 0.3814(4) 0.7755(4) 0.3580(3) 0.0848(19) Uani 1 1 d . U . . .
C6_11 C 0.4432(4) 0.7610(4) 0.3030(4) 0.0841(19) Uani 1 1 d . U . . .
C10_11 C 0.3547(4) 0.7588(4) 0.3982(3) 0.086(2) Uani 1 1 d . U . . .
C11_11 C 0.4857(4) 0.7355(4) 0.2880(3) 0.0828(18) Uani 1 1 d . U . . .
O12_11 O 0.5026(3) 0.7468(3) 0.2507(2) 0.0929(15) Uani 1 1 d . U . . .
O13_11 O 0.3715(3) 0.7297(3) 0.4221(2) 0.0844(13) Uani 1 1 d . U . . .
O14_11 O 0.3123(3) 0.7747(3) 0.4040(2) 0.0980(16) Uani 1 1 d . U . . .
O15_11 O 0.4961(3) 0.7028(3) 0.3102(2) 0.0905(15) Uani 1 1 d . U . . .
N16_11 N 0.3715(4) 0.8497(4) 0.2622(4) 0.127(3) Uani 1 1 d . U . . .
H16A_11 H 0.385955 0.855241 0.237241 0.152 Uiso 1 1 calc R U . . .
H16B_11 H 0.347280 0.864390 0.270051 0.152 Uiso 1 1 calc R U . . .
C1_12 C 0.2824(4) 0.3982(5) 0.8498(4) 0.100(2) Uani 1 1 d . U . . .
C2_12 C 0.3388(3) 0.4273(4) 0.7779(3) 0.0791(17) Uani 1 1 d . U . . .
H2_12 H 0.357882 0.438459 0.754424 0.095 Uiso 1 1 calc R U . . .
C3_12 C 0.2685(4) 0.4298(4) 0.8243(4) 0.094(2) Uani 1 1 d . U . . .
H3_12 H 0.238906 0.441712 0.829773 0.113 Uiso 1 1 calc R U . . .
C4_12 C 0.3263(4) 0.3771(4) 0.8393(4) 0.094(2) Uani 1 1 d . U . . .
H4_12 H 0.336737 0.354460 0.857011 0.112 Uiso 1 1 calc R U . . .
C5_12 C 0.3523(4) 0.3913(4) 0.8024(4) 0.0881(19) Uani 1 1 d . U . . .
C6_12 C 0.2975(4) 0.4460(4) 0.7887(4) 0.0871(19) Uani 1 1 d . U . . .
C10_12 C 0.3939(4) 0.3664(4) 0.7868(3) 0.0883(19) Uani 1 1 d . U . . .
C11_12 C 0.2800(4) 0.4835(4) 0.7596(4) 0.0868(19) Uani 1 1 d . U . . .
O12_12 O 0.2384(3) 0.4962(3) 0.7665(3) 0.0944(15) Uani 1 1 d . U . . .
O13_12 O 0.4180(3) 0.3821(3) 0.7542(2) 0.0867(14) Uani 1 1 d . U . . .
O14_12 O 0.4023(3) 0.3290(3) 0.8058(2) 0.0911(15) Uani 1 1 d . U . . .
O15_12 O 0.3118(3) 0.5003(3) 0.7316(3) 0.0916(15) Uani 1 1 d . U . . .
N16_12 N 0.2554(4) 0.3820(5) 0.8863(4) 0.134(3) Uani 1 1 d . U . . .
H16A_12 H 0.228357 0.392908 0.892838 0.161 Uiso 1 1 calc R U . . .
H16B_12 H 0.265847 0.361137 0.902267 0.161 Uiso 1 1 calc R U . . .
O1_13 O 0.9503(2) 0.7066(3) 0.9707(2) 0.0941(15) Uani 1 1 d D U . . .
S1_13^a S 0.96011(19) 0.7371(2) 1.03029(15) 0.0974(17) Uani 0.636(9) 1 d D U P
A 1
C1_13^a C 1.0195(5) 0.7304(6) 1.0714(4) 0.083(3) Uani 0.636(9) 1 d D U P A 1
H1A_13^a H 1.026690 0.750196 1.110793 0.125 Uiso 0.636(9) 1 calc R U P A 1
H1B_13^a H 1.007760 0.687256 1.060302 0.125 Uiso 0.636(9) 1 calc R U P A 1
H1C_13^a H 1.056767 0.750149 1.065854 0.125 Uiso 0.636(9) 1 calc R U P A 1
C2_13^a C 0.8985(7) 0.6907(10) 1.0429(6) 0.136(7) Uani 0.636(9) 1 d D U P A 1
H2A_13^a H 0.904876 0.710627 1.082007 0.204 Uiso 0.636(9) 1 calc R U P A 1
H2B_13^a H 0.860260 0.685192 1.019023 0.204 Uiso 0.636(9) 1 calc R U P A 1
H2C_13^a H 0.896729 0.650889 1.034601 0.204 Uiso 0.636(9) 1 calc R U P A 1
S1_13^b S 0.9466(5) 0.6840(5) 1.0129(4) 0.137(4) Uani 0.364(9) 1 d D U P A 2
C1_13^b C 0.982(3) 0.662(2) 1.0593(19) 0.24(2) Uani 0.364(9) 1 d D U P A 2
H1D_13^b H 0.956551 0.649594 1.079361 0.366 Uiso 0.364(9) 1 calc R U P A 2
H1E_13^b H 0.987254 0.627873 1.038306 0.366 Uiso 0.364(9) 1 calc R U P A 2
H1F_13^b H 1.021761 0.696459 1.085868 0.366 Uiso 0.364(9) 1 calc R U P A 2
C2_13^b C 0.944(2) 0.7438(19) 1.0646(15) 0.182(13) Uani 0.364(9) 1 d D U P A 2
H2D_13^b H 0.941056 0.734215 1.095949 0.273 Uiso 0.364(9) 1 calc R U P A 2
H2E_13^b H 0.980458 0.782451 1.077820 0.273 Uiso 0.364(9) 1 calc R U P A 2
H2F_13^b H 0.907870 0.747439 1.048261 0.273 Uiso 0.364(9) 1 calc R U P A 2
S1_14 S 0.6034(2) 0.78255(17) 0.14139(15) 0.1520(13) Uani 1 1 d D U . . .
O1_14 O 0.5648(3) 0.7675(3) 0.1730(3) 0.0987(16) Uani 1 1 d D U . . .
C1_14 C 0.6769(7) 0.7975(8) 0.1849(6) 0.184(6) Uani 1 1 d D U . . .
H1A_14 H 0.705730 0.807969 0.167175 0.276 Uiso 1 1 calc R U . . .
H1B_14 H 0.691679 0.831554 0.221276 0.276 Uiso 1 1 calc R U . . .
H1C_14 H 0.673100 0.761138 0.189784 0.276 Uiso 1 1 calc R U . . .
C2_14 C 0.5835(9) 0.7109(7) 0.0868(5) 0.192(7) Uani 1 1 d D U . . .
H2A_14 H 0.607660 0.717962 0.064395 0.287 Uiso 1 1 calc R U . . .
H2B_14 H 0.591762 0.685075 0.103105 0.287 Uiso 1 1 calc R U . . .
H2C_14 H 0.540207 0.690499 0.063061 0.287 Uiso 1 1 calc R U . . .
O1_15 O 0.3365(3) -0.0276(3) 0.0872(3) 0.1089(18) Uani 1 1 d D U . . .
O1_16 O 0.2233(4) 0.8061(4) 0.4447(3) 0.143(3) Uani 1 1 d D U . . .
S1_16^a S 0.2280(7) 0.8608(6) 0.4683(7) 0.280(7) Uani 0.663(14) 1 d D U P B 1
C1_16^a C 0.1867(17) 0.9023(17) 0.4886(19) 0.35(2) Uani 0.663(14) 1 d D U P B 1
H1A_16^a H 0.214442 0.946233 0.506222 0.518 Uiso 0.663(14) 1 calc R U P B 1
H1B_16^a H 0.153035 0.891804 0.455482 0.518 Uiso 0.663(14) 1 calc R U P B 1
H1C_16^a H 0.170697 0.891048 0.514887 0.518 Uiso 0.663(14) 1 calc R U P B 1
C2_16^a C 0.2480(10) 0.8777(13) 0.5440(10) 0.287(13) Uani 0.663(14) 1 d D U P B
1
H2A_16^a H 0.252382 0.917864 0.564951 0.431 Uiso 0.663(14) 1 calc R U P B 1
H2B_16^a H 0.215598 0.846608 0.547744 0.431 Uiso 0.663(14) 1 calc R U P B 1
H2C_16^a H 0.286293 0.877432 0.558716 0.431 Uiso 0.663(14) 1 calc R U P B 1
S1_16^b S 0.1929(6) 0.8235(8) 0.4864(7) 0.192(7) Uani 0.337(14) 1 d D U P B 2
C2_16^b C 0.2644(9) 0.8811(10) 0.5211(10) 0.090(5) Uani 0.337(14) 1 d D U P B 2
H2D_16^b H 0.267953 0.909015 0.556580 0.136 Uiso 0.337(14) 1 calc R U P B 2
H2E_16^b H 0.292523 0.864823 0.528160 0.136 Uiso 0.337(14) 1 calc R U P B 2
H2F_16^b H 0.274502 0.903095 0.498812 0.136 Uiso 0.337(14) 1 calc R U P B 2
C1_16^b C 0.178(2) 0.879(2) 0.465(2) 0.27(2) Uani 0.337(14) 1 d D U P B 2
H1D_16^b H 0.158119 0.895451 0.486873 0.398 Uiso 0.337(14) 1 calc R U P B 2
H1E_16^b H 0.216348 0.911692 0.470947 0.398 Uiso 0.337(14) 1 calc R U P B 2
H1F_16^b H 0.151207 0.857803 0.425287 0.398 Uiso 0.337(14) 1 calc R U P B 2
S1_17 S 0.1066(2) 0.5695(2) 0.7489(2) 0.1798(17) Uani 1 1 d D U . . .
O1_17 O 0.1444(2) 0.5392(3) 0.7618(2) 0.0925(15) Uani 1 1 d D U . . .
C1_17 C 0.0500(7) 0.5538(9) 0.7745(11) 0.280(12) Uani 1 1 d D U . . .
H1A_17 H 0.026194 0.573832 0.765682 0.420 Uiso 1 1 calc R U . . .
H1B_17 H 0.023323 0.509723 0.757431 0.420 Uiso 1 1 calc R U . . .
H1C_17 H 0.068371 0.569095 0.814963 0.420 Uiso 1 1 calc R U . . .
C2_17 C 0.1437(13) 0.6465(7) 0.7806(12) 0.303(13) Uani 1 1 d D U . . .
H2A_17 H 0.115669 0.661747 0.769684 0.455 Uiso 1 1 calc R U . . .
H2B_17 H 0.159234 0.660903 0.820999 0.455 Uiso 1 1 calc R U . . .
H2C_17 H 0.177710 0.661510 0.769323 0.455 Uiso 1 1 calc R U . . .
O1_18 O -0.0040(3) 0.0383(3) 0.3666(3) 0.114(2) Uani 1 1 d D U . . .
S1_18^a S -0.0331(3) -0.0207(3) 0.3396(3) 0.198(4) Uani 0.676(9) 1 d D U P C 1
C1_18^a C -0.1140(10) -0.0628(15) 0.3058(14) 0.257(15) Uani 0.676(9) 1 d D U P
C 1
H1A_18^a H -0.126674 -0.106434 0.287985 0.385 Uiso 0.676(9) 1 calc R U P C 1
H1B_18^a H -0.131944 -0.054901 0.333250 0.385 Uiso 0.676(9) 1 calc R U P C 1
H1C_18^a H -0.127681 -0.050228 0.277491 0.385 Uiso 0.676(9) 1 calc R U P C 1
C2_18^a C -0.0450(18) -0.0403(15) 0.3953(14) 0.286(17) Uani 0.676(9) 1 d D U P
C 1
H2A_18^a H -0.067068 -0.084655 0.380896 0.429 Uiso 0.676(9) 1 calc R U P C 1
H2B_18^a H -0.005652 -0.024048 0.425077 0.429 Uiso 0.676(9) 1 calc R U P C 1
H2C_18^a H -0.068825 -0.022599 0.410067 0.429 Uiso 0.676(9) 1 calc R U P C 1
S1_18^b S -0.0592(5) 0.0147(5) 0.3719(5) 0.147(4) Uani 0.324(9) 1 d D U P C 2
C2_18^b C -0.081(2) -0.0675(13) 0.350(3) 0.182(14) Uani 0.324(9) 1 d D U P C 2
H2D_18^b H -0.119682 -0.088617 0.352266 0.273 Uiso 0.324(9) 1 calc R U P C 2
H2E_18^b H -0.084156 -0.085846 0.311567 0.273 Uiso 0.324(9) 1 calc R U P C 2
H2F_18^b H -0.049317 -0.071001 0.374541 0.273 Uiso 0.324(9) 1 calc R U P C 2
C1_18^b C -0.1141(15) -0.0196(18) 0.2995(13) 0.153(12) Uani 0.324(9) 1 d D U P
C 2
H1D_18^b H -0.155581 -0.038106 0.297965 0.230 Uiso 0.324(9) 1 calc R U P C 2
H1E_18^b H -0.108453 0.012103 0.286560 0.230 Uiso 0.324(9) 1 calc R U P C 2
H1F_18^b H -0.107356 -0.050883 0.275505 0.230 Uiso 0.324(9) 1 calc R U P C 2
S1_15^a S 0.2992(8) -0.0515(4) 0.0285(4) 0.144(4) Uani 0.50(3) 1 d D U P D 1
C2_15^a C 0.3300(17) -0.1042(16) 0.0053(14) 0.199(14) Uani 0.50(3) 1 d D U P D
1
H2A_15^a H 0.310896 -0.127022 -0.035298 0.298 Uiso 0.50(3) 1 calc R U P D 1
H2B_15^a H 0.374066 -0.080672 0.016931 0.298 Uiso 0.50(3) 1 calc R U P D 1
H2C_15^a H 0.321398 -0.132593 0.022079 0.298 Uiso 0.50(3) 1 calc R U P D 1
C1_15^a C 0.343(2) -0.0059(15) 0.0020(12) 0.196(14) Uani 0.50(3) 1 d D U P D 1
H1A_15^a H 0.318937 -0.020515 -0.037560 0.294 Uiso 0.50(3) 1 calc R U P D 1
H1B_15^a H 0.352261 0.036549 0.022443 0.294 Uiso 0.50(3) 1 calc R U P D 1
H1C_15^a H 0.380216 -0.008452 0.006313 0.294 Uiso 0.50(3) 1 calc R U P D 1
S1_15^b S 0.3350(10) -0.0532(5) 0.0307(4) 0.162(5) Uani 0.50(3) 1 d D U P D 2
C2_15^b C 0.303(2) -0.1309(12) -0.0089(16) 0.24(2) Uani 0.50(3) 1 d D U P D 2
H2D_15^b H 0.306776 -0.138591 -0.045032 0.360 Uiso 0.50(3) 1 calc R U P D 2
H2E_15^b H 0.324943 -0.147175 0.010428 0.360 Uiso 0.50(3) 1 calc R U P D 2
H2F_15^b H 0.260384 -0.150795 -0.014703 0.360 Uiso 0.50(3) 1 calc R U P D 2
C1_15^b C 0.382(2) -0.0228(17) 0.0008(14) 0.200(16) Uani 0.50(3) 1 d D U P D 2
H1D_15^b H 0.367549 -0.052370 -0.037751 0.300 Uiso 0.50(3) 1 calc R U P D 2
H1E_15^b H 0.380896 0.014357 0.001451 0.300 Uiso 0.50(3) 1 calc R U P D 2
H1F_15^b H 0.423165 -0.013030 0.021603 0.300 Uiso 0.50(3) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O14_5_$1 1.956(5) 2_666 ?
Cu1 O12_6_$1 1.964(5) 2_666 ?
Cu1 O12_9_$1 1.973(5) 2_666 ?
Cu1 O12_2 2.002(6) . ?
Cu1 O1_13 2.123(5) . ?
Cu1 Cu11_$1 2.6425(18) 2_666 ?
Cu2 O14_11 1.916(6) . ?
Cu2 O12_1 1.945(5) . ?
Cu2 O14_6 1.978(6) . ?
Cu2 O12_7 2.005(6) . ?
Cu2 O1_16 2.106(6) . ?
Cu2 Cu3 2.6497(14) . ?
O02C Cu9 2.138(6) . ?
O02G Cu11 2.140(6) . ?
Cu3 O15_7 1.930(6) . ?
Cu3 O13_6 1.937(6) . ?
Cu3 O15_1 1.967(6) . ?
Cu3 O13_11 1.995(5) . ?
Cu3 O18 2.142(7) . ?
Cu4 O12_12 1.934(6) . ?
Cu4 O14_1 1.938(6) . ?
Cu4 O14_8 1.996(6) . ?
Cu4 O12_4 2.002(6) . ?
Cu4 O1_17 2.129(5) . ?
Cu4 Cu5 2.6546(14) . ?
Cu5 O13_8 1.910(6) . ?
Cu5 O15_12 1.951(6) . ?
Cu5 O15_4 1.964(7) . ?
Cu5 O13_1 1.970(6) . ?
Cu5 O5 2.124(6) . ?
Cu6 O14_3 1.957(6) . ?
Cu6 O12_5 1.961(5) . ?
Cu6 O14_10 1.970(6) . ?
Cu6 O14_4 2.000(6) . ?
Cu6 O1_18 2.110(5) . ?
Cu6 Cu7 2.6452(18) . ?
O6 Cu7 2.128(6) . ?
Cu7 O13_4 1.927(6) . ?
Cu7 O13_10 1.945(6) . ?
Cu7 O13_3 1.947(6) . ?
Cu7 O15_5 1.994(6) . ?
Cu8 O12_10 1.957(5) . ?
Cu8 O12_8_$1 1.967(5) 2_666 ?
Cu8 O14_9 1.969(5) . ?
Cu8 O14_7_$1 1.981(6) 2_666 ?
Cu8 O1_15 2.131(6) . ?
Cu8 Cu9 2.6371(18) . ?
Cu9 O15_8_$1 1.944(5) 2_666 ?
Cu9 O15_10 1.952(5) . ?
Cu9 O13_7_$1 1.952(5) 2_666 ?
Cu9 O13_9 1.974(5) . ?
Cu10 O13_2 1.928(6) . ?
Cu10 O15_3 1.934(6) . ?
Cu10 O13_12 1.970(5) . ?
Cu10 O15_11_$1 1.980(5) 2_666 ?
Cu10 O17 2.141(6) . ?
Cu10 Cu12_$1 2.6470(13) 2_666 ?
Cu11 O13_5 1.931(5) . ?
Cu11 O15_9 1.939(5) . ?
Cu11 O15_2_$1 1.948(5) 2_666 ?
Cu11 O15_6 1.956(5) . ?
Cu12 O14_12_$1 1.930(6) 2_666 ?
Cu12 O14_2_$1 1.963(6) 2_666 ?
Cu12 O12_11 1.970(6) . ?
Cu12 O12_3_$1 1.976(6) 2_666 ?
Cu12 O1_14 2.143(6) . ?
C1_1 N16_1 1.386(12) . ?
C1_1 C3_1 1.414(13) . ?
C1_1 C4_1 1.435(14) . ?
C2_1 C5_1 1.369(11) . ?
C2_1 C6_1 1.409(12) . ?
C3_1 C6_1 1.405(12) . ?
C4_1 C5_1 1.332(12) . ?
C5_1 C10_1 1.488(13) . ?
C6_1 C11_1 1.486(11) . ?
C10_1 O14_1 1.268(9) . ?
C10_1 O13_1 1.291(10) . ?
C11_1 O15_1 1.228(10) . ?
C11_1 O12_1 1.296(10) . ?
C1_2 C3_2 1.344(13) . ?
C1_2 C4_2 1.379(15) . ?
C1_2 N16_2 1.477(13) . ?
C2_2 C6_2 1.371(11) . ?
C2_2 C5_2 1.403(11) . ?
C3_2 C6_2 1.337(12) . ?
C4_2 C5_2 1.427(12) . ?
C5_2 C10_2 1.468(11) . ?
C6_2 C11_2 1.526(11) . ?
C10_2 O14_2 1.242(9) . ?
C10_2 O13_2 1.300(9) . ?
C11_2 O12_2 1.222(9) . ?
C11_2 O15_2 1.283(9) . ?
C1_3 C4_3 1.358(12) . ?
C1_3 N16_3 1.375(11) . ?
C1_3 C3_3 1.415(13) . ?
C2_3 C5_3 1.379(11) . ?
C2_3 C6_3 1.384(11) . ?
C3_3 C6_3 1.393(12) . ?
C4_3 C5_3 1.379(12) . ?
C5_3 C10_3 1.502(11) . ?
C6_3 C11_3 1.466(12) . ?
C10_3 O14_3 1.275(10) . ?
C10_3 O13_3 1.286(10) . ?
C11_3 O15_3 1.272(10) . ?
C11_3 O12_3 1.276(9) . ?
C1_4 C4_4 1.395(14) . ?
C1_4 C3_4 1.413(13) . ?
C1_4 N16_4 1.416(13) . ?
C2_4 C5_4 1.364(12) . ?
C2_4 C6_4 1.396(12) . ?
C3_4 C6_4 1.386(13) . ?
C4_4 C5_4 1.419(13) . ?
C5_4 C10_4 1.507(12) . ?
C6_4 C11_4 1.464(13) . ?
C10_4 O14_4 1.235(10) . ?
C10_4 O13_4 1.281(10) . ?
C11_4 O15_4 1.216(10) . ?
C11_4 O12_4 1.249(10) . ?
C1_5 N16_5 1.384(11) . ?
C1_5 C3_5 1.392(11) . ?
C1_5 C4_5 1.404(11) . ?
C2_5 C5_5 1.379(11) . ?
C2_5 C6_5 1.389(10) . ?
C3_5 C6_5 1.335(11) . ?
C4_5 C5_5 1.380(11) . ?
C5_5 C10_5 1.516(10) . ?
C6_5 C11_5 1.481(11) . ?
C10_5 O14_5 1.252(8) . ?
C10_5 O13_5 1.283(9) . ?
C11_5 O15_5 1.262(9) . ?
C11_5 O12_5 1.275(9) . ?
C1_6 N16_6 1.368(13) . ?
C1_6 C4_6 1.399(14) . ?
C1_6 C3_6 1.440(14) . ?
C2_6 C6_6 1.406(11) . ?
C2_6 C5_6 1.428(12) . ?
C3_6 C6_6 1.398(13) . ?
C4_6 C5_6 1.369(13) . ?
C5_6 C10_6 1.483(12) . ?
C6_6 C11_6 1.494(11) . ?
C10_6 O14_6 1.226(10) . ?
C10_6 O13_6 1.294(10) . ?
C11_6 O15_6 1.244(9) . ?
C11_6 O12_6 1.265(9) . ?
C1_7 N16_7 1.380(12) . ?
C1_7 C4_7 1.417(13) . ?
C1_7 C3_7 1.425(14) . ?
C2_7 C6_7 1.369(11) . ?
C2_7 C5_7 1.388(12) . ?
C3_7 C6_7 1.370(12) . ?
C4_7 C5_7 1.376(12) . ?
C5_7 C10_7 1.490(11) . ?
C6_7 C11_7 1.546(12) . ?
C10_7 O13_7 1.260(9) . ?
C10_7 O14_7 1.263(9) . ?
C11_7 O12_7 1.222(10) . ?
C11_7 O15_7 1.284(10) . ?
C1_8 C3_8 1.344(12) . ?
C1_8 N16_8 1.389(12) . ?
C1_8 C4_8 1.439(14) . ?
C2_8 C5_8 1.368(11) . ?
C2_8 C6_8 1.377(11) . ?
C3_8 C6_8 1.332(11) . ?
C4_8 C5_8 1.365(12) . ?
C5_8 C10_8 1.512(12) . ?
C6_8 C11_8 1.520(11) . ?
C10_8 O14_8 1.242(9) . ?
C10_8 O13_8 1.262(9) . ?
C11_8 O12_8 1.252(9) . ?
C11_8 O15_8 1.253(9) . ?
C1_9 C4_9 1.366(11) . ?
C1_9 N16_9 1.392(11) . ?
C1_9 C3_9 1.428(11) . ?
C2_9 C5_9 1.377(11) . ?
C2_9 C6_9 1.415(11) . ?
C3_9 C6_9 1.368(11) . ?
C4_9 C5_9 1.342(10) . ?
C5_9 C10_9 1.529(11) . ?
C6_9 C11_9 1.502(11) . ?
C10_9 O13_9 1.258(9) . ?
C10_9 O14_9 1.268(9) . ?
C11_9 O15_9 1.239(9) . ?
C11_9 O12_9 1.270(9) . ?
C1_10 N16_10 1.358(12) . ?
C1_10 C3_10 1.435(11) . ?
C1_10 C4_10 1.457(12) . ?
C2_10 C5_10 1.375(10) . ?
C2_10 C6_10 1.379(11) . ?
C3_10 C6_10 1.364(11) . ?
C4_10 C5_10 1.397(12) . ?
C5_10 C10_10 1.486(11) . ?
C6_10 C11_10 1.466(11) . ?
C10_10 O13_10 1.229(9) . ?
C10_10 O14_10 1.294(9) . ?
C11_10 O15_10 1.270(10) . ?
C11_10 O12_10 1.278(9) . ?
C1_11 C3_11 1.400(12) . ?
C1_11 N16_11 1.418(11) . ?
C1_11 C4_11 1.419(12) . ?
C2_11 C6_11 1.384(11) . ?
C2_11 C5_11 1.445(11) . ?
C3_11 C6_11 1.336(11) . ?
C4_11 C5_11 1.319(11) . ?
C5_11 C10_11 1.489(11) . ?
C6_11 C11_11 1.512(11) . ?
C10_11 O13_11 1.253(9) . ?
C10_11 O14_11 1.301(9) . ?
C11_11 O15_11 1.242(9) . ?
C11_11 O12_11 1.249(9) . ?
C1_12 C3_12 1.307(12) . ?
C1_12 N16_12 1.399(11) . ?
C1_12 C4_12 1.446(12) . ?
C2_12 C6_12 1.349(11) . ?
C2_12 C5_12 1.388(11) . ?
C3_12 C6_12 1.403(11) . ?
C4_12 C5_12 1.379(11) . ?
C5_12 C10_12 1.488(12) . ?
C6_12 C11_12 1.542(12) . ?
C10_12 O13_12 1.260(9) . ?
C10_12 O14_12 1.283(10) . ?
C11_12 O12_12 1.243(9) . ?
C11_12 O15_12 1.272(9) . ?
O1_13 S1_13^b 1.434(10) . ?
O1_13 S1_13^a 1.461(6) . ?
S1_13^a C1_13^a 1.746(11) . ?
S1_13^a C2_13^a 1.754(15) . ?
S1_13^b C1_13^b 1.73(2) . ?
S1_13^b C2_13^b 1.76(2) . ?
S1_14 O1_14 1.459(6) . ?
S1_14 C2_14 1.761(13) . ?
S1_14 C1_14 1.774(15) . ?
O1_15 S1_15^a 1.428(10) . ?
O1_15 S1_15^b 1.439(10) . ?
O1_16 S1_16^a 1.299(11) . ?
O1_16 S1_16^b 1.541(14) . ?
S1_16^a C1_16^a 1.80(2) . ?
S1_16^a C2_16^a 1.85(2) . ?
S1_16^b C2_16^b 1.65(2) . ?
S1_16^b C1_16^b 1.82(3) . ?
S1_17 O1_17 1.482(7) . ?
S1_17 C2_17 1.657(16) . ?
S1_17 C1_17 1.695(15) . ?
O1_18 S1_18^a 1.273(8) . ?
O1_18 S1_18^b 1.358(11) . ?
S1_18^a C1_18^a 1.75(2) . ?
S1_18^a C2_18^a 1.78(2) . ?
S1_18^b C1_18^b 1.81(2) . ?
S1_18^b C2_18^b 1.83(2) . ?
S1_15^a C1_15^a 1.74(2) . ?
S1_15^a C2_15^a 1.82(2) . ?
S1_15^b C1_15^b 1.67(2) . ?
S1_15^b C2_15^b 1.69(2) . ?

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
O14_5 Cu1 O12_6_$1 89.1(2) 2_666 2_666 ?
O14_5 Cu1 O12_9_$1 88.7(2) 2_666 2_666 ?
O12_6 Cu1 O12_9_$1 167.5(2) 2_666 2_666 ?
O14_5 Cu1 O12_2 170.1(2) 2_666 . ?
O12_6 Cu1 O12_2 89.8(3) 2_666 . ?
O12_9 Cu1 O12_2 90.2(2) 2_666 . ?
O14_5 Cu1 O1_13 96.4(2) 2_666 . ?
O12_6 Cu1 O1_13 94.9(2) 2_666 . ?
O12_9 Cu1 O1_13 97.5(2) 2_666 . ?
O12_2 Cu1 O1_13 93.5(2) . . ?
O14_5 Cu1 Cu11_$1 85.75(15) 2_666 2_666 ?
O12_6 Cu1 Cu11_$1 81.10(17) 2_666 2_666 ?
O12_9 Cu1 Cu11_$1 86.47(16) 2_666 2_666 ?
O12_2 Cu1 Cu11_$1 84.38(16) . 2_666 ?
O1_13 Cu1 Cu11_$1 175.46(17) . 2_666 ?
O14_11 Cu2 O12_1 172.9(2) . . ?
O14_11 Cu2 O14_6 88.3(3) . . ?
O12_1 Cu2 O14_6 89.9(3) . . ?
O14_11 Cu2 O12_7 90.1(3) . . ?
O12_1 Cu2 O12_7 89.8(3) . . ?
O14_6 Cu2 O12_7 164.4(2) . . ?
O14_11 Cu2 O1_16 95.0(3) . . ?
O12_1 Cu2 O1_16 92.1(3) . . ?
O14_6 Cu2 O1_16 99.6(3) . . ?
O12_7 Cu2 O1_16 95.9(3) . . ?
O14_11 Cu2 Cu3 87.26(16) . . ?
O12_1 Cu2 Cu3 85.72(17) . . ?
O14_6 Cu2 Cu3 82.18(16) . . ?
O12_7 Cu2 Cu3 82.27(17) . . ?
O1_16 Cu2 Cu3 177.2(2) . . ?
O15_7 Cu3 O13_6 170.7(2) . . ?
O15_7 Cu3 O15_1 87.5(3) . . ?
O13_6 Cu3 O15_1 92.6(3) . . ?
O15_7 Cu3 O13_11 90.7(3) . . ?
O13_6 Cu3 O13_11 86.7(2) . . ?
O15_1 Cu3 O13_11 163.8(2) . . ?
O15_7 Cu3 O18 93.6(3) . . ?
O13_6 Cu3 O18 95.7(3) . . ?
O15_1 Cu3 O18 96.9(3) . . ?
O13_11 Cu3 O18 99.3(3) . . ?
O15_7 Cu3 Cu2 85.66(17) . . ?
O13_6 Cu3 Cu2 85.13(17) . . ?
O15_1 Cu3 Cu2 82.76(18) . . ?
O13_11 Cu3 Cu2 81.05(15) . . ?
O18 Cu3 Cu2 179.2(3) . . ?
O12_12 Cu4 O14_1 172.3(2) . . ?
O12_12 Cu4 O14_8 90.0(3) . . ?
O14_1 Cu4 O14_8 87.2(3) . . ?
O12_12 Cu4 O12_4 91.6(3) . . ?
O14_1 Cu4 O12_4 88.8(3) . . ?
O14_8 Cu4 O12_4 161.5(2) . . ?
O12_12 Cu4 O1_17 93.3(2) . . ?
O14_1 Cu4 O1_17 94.3(2) . . ?
O14_8 Cu4 O1_17 101.0(2) . . ?
O12_4 Cu4 O1_17 97.3(2) . . ?
O12_12 Cu4 Cu5 87.39(15) . . ?
O14_1 Cu4 Cu5 85.22(16) . . ?
O14_8 Cu4 Cu5 83.16(15) . . ?
O12_4 Cu4 Cu5 78.49(18) . . ?
O1_17 Cu4 Cu5 175.77(17) . . ?
O13_8 Cu5 O15_12 91.4(2) . . ?
O13_8 Cu5 O15_4 171.5(2) . . ?
O15_12 Cu5 O15_4 88.0(3) . . ?
O13_8 Cu5 O13_1 87.0(3) . . ?
O15_12 Cu5 O13_1 163.0(2) . . ?
O15_4 Cu5 O13_1 91.1(3) . . ?
O13_8 Cu5 O5 92.5(3) . . ?
O15_12 Cu5 O5 100.8(3) . . ?
O15_4 Cu5 O5 96.0(3) . . ?
O13_1 Cu5 O5 96.2(3) . . ?
O13_8 Cu5 Cu4 83.83(15) . . ?
O15_12 Cu5 Cu4 80.25(15) . . ?
O15_4 Cu5 Cu4 87.67(18) . . ?
O13_1 Cu5 Cu4 82.75(16) . . ?
O5 Cu5 Cu4 176.2(3) . . ?
O14_3 Cu6 O12_5 171.5(2) . . ?
O14_3 Cu6 O14_10 90.6(2) . . ?
O12_5 Cu6 O14_10 89.4(3) . . ?
O14_3 Cu6 O14_4 90.3(2) . . ?
O12_5 Cu6 O14_4 87.6(2) . . ?
O14_10 Cu6 O14_4 164.9(2) . . ?
O14_3 Cu6 O1_18 94.3(3) . . ?
O12_5 Cu6 O1_18 94.1(2) . . ?
O14_10 Cu6 O1_18 97.8(3) . . ?
O14_4 Cu6 O1_18 97.2(3) . . ?
O14_3 Cu6 Cu7 84.75(17) . . ?
O12_5 Cu6 Cu7 86.79(16) . . ?
O14_10 Cu6 Cu7 85.15(16) . . ?
O14_4 Cu6 Cu7 79.93(17) . . ?
O1_18 Cu6 Cu7 176.9(2) . . ?
O13_4 Cu7 O13_10 171.8(2) . . ?
O13_4 Cu7 O13_3 89.1(3) . . ?
O13_10 Cu7 O13_3 91.8(3) . . ?
O13_4 Cu7 O15_5 88.8(3) . . ?
O13_10 Cu7 O15_5 88.3(2) . . ?
O13_3 Cu7 O15_5 165.3(2) . . ?
O13_4 Cu7 O6 95.8(3) . . ?
O13_10 Cu7 O6 92.1(3) . . ?
O13_3 Cu7 O6 99.1(3) . . ?
O15_5 Cu7 O6 95.6(3) . . ?
O13_4 Cu7 Cu6 88.76(18) . . ?
O13_10 Cu7 Cu6 83.29(16) . . ?
O13_3 Cu7 Cu6 83.64(18) . . ?
O15_5 Cu7 Cu6 81.79(16) . . ?
O6 Cu7 Cu6 174.7(2) . . ?
O12_10 Cu8 O12_8_$1 167.9(2) . 2_666 ?
O12_10 Cu8 O14_9 88.7(2) . . ?
O12_8 Cu8 O14_9 90.4(2) 2_666 . ?
O12_10 Cu8 O14_7_$1 88.0(2) . 2_666 ?
O12_8 Cu8 O14_7_$1 90.5(2) 2_666 2_666 ?
O14_9 Cu8 O14_7_$1 168.5(2) . 2_666 ?
O12_10 Cu8 O1_15 95.1(2) . . ?
O12_8 Cu8 O1_15 97.0(2) 2_666 . ?
O14_9 Cu8 O1_15 96.7(3) . . ?
O14_7 Cu8 O1_15 94.6(3) 2_666 . ?
O12_10 Cu8 Cu9 83.51(17) . . ?
O12_8 Cu8 Cu9 84.37(17) 2_666 . ?
O14_9 Cu8 Cu9 84.64(16) . . ?
O14_7 Cu8 Cu9 84.02(17) 2_666 . ?
O1_15 Cu8 Cu9 178.05(18) . . ?
O15_8 Cu9 O15_10 168.2(2) 2_666 . ?
O15_8 Cu9 O13_7_$1 89.1(2) 2_666 2_666 ?
O15_10 Cu9 O13_7_$1 90.1(3) . 2_666 ?
O15_8 Cu9 O13_9 90.4(2) 2_666 . ?
O15_10 Cu9 O13_9 88.0(3) . . ?
O13_7 Cu9 O13_9 168.0(2) 2_666 . ?
O15_8 Cu9 O02C 96.2(2) 2_666 . ?
O15_10 Cu9 O02C 95.5(2) . . ?
O13_7 Cu9 O02C 96.8(2) 2_666 . ?
O13_9 Cu9 O02C 95.2(3) . . ?
O15_8 Cu9 Cu8 83.36(16) 2_666 . ?
O15_10 Cu9 Cu8 84.87(16) . . ?
O13_7 Cu9 Cu8 84.29(16) 2_666 . ?
O13_9 Cu9 Cu8 83.71(17) . . ?
O02C Cu9 Cu8 178.8(2) . . ?
O13_2 Cu10 O15_3 171.5(2) . . ?
O13_2 Cu10 O13_12 91.1(2) . . ?
O15_3 Cu10 O13_12 88.5(2) . . ?
O13_2 Cu10 O15_11_$1 88.4(2) . 2_666 ?
O15_3 Cu10 O15_11_$1 89.8(2) . 2_666 ?
O13_12 Cu10 O15_11_$1 164.7(2) . 2_666 ?
O13_2 Cu10 O17 92.2(3) . . ?
O15_3 Cu10 O17 96.3(3) . . ?
O13_12 Cu10 O17 95.2(3) . . ?
O15_11 Cu10 O17 100.1(3) 2_666 . ?
O13_2 Cu10 Cu12_$1 83.36(15) . 2_666 ?
O15_3 Cu10 Cu12_$1 88.22(16) . 2_666 ?
O13_12 Cu10 Cu12_$1 80.96(15) . 2_666 ?
O15_11 Cu10 Cu12_$1 83.77(16) 2_666 2_666 ?
O17 Cu10 Cu12_$1 174.0(2) . 2_666 ?
O13_5 Cu11 O15_9 88.4(2) . . ?
O13_5 Cu11 O15_2_$1 167.0(2) . 2_666 ?
O15_9 Cu11 O15_2_$1 90.6(2) . 2_666 ?
O13_5 Cu11 O15_6 89.8(2) . . ?
O15_9 Cu11 O15_6 168.0(2) . . ?
O15_2 Cu11 O15_6 88.5(2) 2_666 . ?
O13_5 Cu11 O02G 97.4(2) . . ?
O15_9 Cu11 O02G 95.0(2) . . ?
O15_2 Cu11 O02G 95.6(2) 2_666 . ?
O15_6 Cu11 O02G 97.0(2) . . ?
O13_5 Cu11 Cu1_$1 82.78(16) . 2_666 ?
O15_9 Cu11 Cu1_$1 81.07(16) . 2_666 ?
O15_2 Cu11 Cu1_$1 84.24(16) 2_666 2_666 ?
O15_6 Cu11 Cu1_$1 86.93(17) . 2_666 ?
O02G Cu11 Cu1_$1 176.11(19) . 2_666 ?
O14_12 Cu12 O14_2_$1 91.1(3) 2_666 2_666 ?
O14_12 Cu12 O12_11 171.0(2) 2_666 . ?
O14_2 Cu12 O12_11 88.2(3) 2_666 . ?
O14_12 Cu12 O12_3_$1 88.7(3) 2_666 2_666 ?
O14_2 Cu12 O12_3_$1 165.4(2) 2_666 2_666 ?
O12_11 Cu12 O12_3_$1 89.7(2) . 2_666 ?
O14_12 Cu12 O1_14 97.4(2) 2_666 . ?
O14_2 Cu12 O1_14 99.1(2) 2_666 . ?
O12_11 Cu12 O1_14 91.5(2) . . ?
O12_3 Cu12 O1_14 95.4(2) 2_666 . ?
O14_12 Cu12 Cu10_$1 86.89(16) 2_666 2_666 ?
O14_2 Cu12 Cu10_$1 84.84(15) 2_666 2_666 ?
O12_11 Cu12 Cu10_$1 84.11(16) . 2_666 ?
O12_3 Cu12 Cu10_$1 80.54(17) 2_666 2_666 ?
O1_14 Cu12 Cu10_$1 174.04(17) . 2_666 ?
N16_1 C1_1 C3_1 119.6(10) . . ?
N16_1 C1_1 C4_1 123.2(9) . . ?
C3_1 C1_1 C4_1 117.0(8) . . ?
C5_1 C2_1 C6_1 121.2(8) . . ?
C6_1 C3_1 C1_1 121.6(9) . . ?
C5_1 C4_1 C1_1 120.8(8) . . ?
C4_1 C5_1 C2_1 121.7(9) . . ?
C4_1 C5_1 C10_1 119.1(8) . . ?
C2_1 C5_1 C10_1 119.1(8) . . ?
C3_1 C6_1 C2_1 117.2(8) . . ?
C3_1 C6_1 C11_1 122.3(8) . . ?
C2_1 C6_1 C11_1 120.3(8) . . ?
O14_1 C10_1 O13_1 123.9(8) . . ?
O14_1 C10_1 C5_1 117.3(8) . . ?
O13_1 C10_1 C5_1 118.8(7) . . ?
O15_1 C11_1 O12_1 127.4(8) . . ?
O15_1 C11_1 C6_1 119.0(8) . . ?
O12_1 C11_1 C6_1 113.5(8) . . ?
C11_1 O12_1 Cu2 119.9(5) . . ?
C10_1 O13_1 Cu5 123.9(5) . . ?
C10_1 O14_1 Cu4 123.2(6) . . ?
C11_1 O15_1 Cu3 123.6(6) . . ?
C3_2 C1_2 C4_2 116.3(10) . . ?
C3_2 C1_2 N16_2 125.1(10) . . ?
C4_2 C1_2 N16_2 117.0(9) . . ?
C6_2 C2_2 C5_2 120.7(8) . . ?
C6_2 C3_2 C1_2 124.2(10) . . ?
C1_2 C4_2 C5_2 121.1(9) . . ?
C2_2 C5_2 C4_2 116.4(8) . . ?
C2_2 C5_2 C10_2 121.2(7) . . ?
C4_2 C5_2 C10_2 121.9(8) . . ?
C3_2 C6_2 C2_2 118.7(8) . . ?
C3_2 C6_2 C11_2 120.7(8) . . ?
C2_2 C6_2 C11_2 120.2(7) . . ?
O14_2 C10_2 O13_2 124.7(7) . . ?
O14_2 C10_2 C5_2 119.4(7) . . ?
O13_2 C10_2 C5_2 115.9(6) . . ?
O12_2 C11_2 O15_2 128.1(7) . . ?
O12_2 C11_2 C6_2 117.0(7) . . ?
O15_2 C11_2 C6_2 114.7(7) . . ?
C11_2 O12_2 Cu1 120.3(5) . . ?
C10_2 O13_2 Cu10 124.5(5) . . ?
C10_2 O14_2 Cu12_$1 122.1(5) . 2_666 ?
C11_2 O15_2 Cu11_$1 122.1(5) . 2_666 ?
C4_3 C1_3 N16_3 122.3(9) . . ?
C4_3 C1_3 C3_3 117.2(8) . . ?
N16_3 C1_3 C3_3 120.4(8) . . ?
C5_3 C2_3 C6_3 119.8(8) . . ?
C6_3 C3_3 C1_3 122.4(8) . . ?
C1_3 C4_3 C5_3 121.1(8) . . ?
C2_3 C5_3 C4_3 121.4(7) . . ?
C2_3 C5_3 C10_3 118.8(7) . . ?
C4_3 C5_3 C10_3 119.9(8) . . ?
C2_3 C6_3 C3_3 117.9(8) . . ?
C2_3 C6_3 C11_3 121.4(8) . . ?
C3_3 C6_3 C11_3 120.6(7) . . ?
O14_3 C10_3 O13_3 123.0(7) . . ?
O14_3 C10_3 C5_3 118.6(7) . . ?
O13_3 C10_3 C5_3 118.4(8) . . ?
O15_3 C11_3 O12_3 125.5(8) . . ?
O15_3 C11_3 C6_3 117.8(7) . . ?
O12_3 C11_3 C6_3 116.6(8) . . ?
C11_3 O12_3 Cu12_$1 126.1(6) . 2_666 ?
C10_3 O13_3 Cu7 125.0(5) . . ?
C10_3 O14_3 Cu6 123.5(5) . . ?
C11_3 O15_3 Cu10 119.4(5) . . ?
C4_4 C1_4 C3_4 119.3(9) . . ?
C4_4 C1_4 N16_4 119.1(10) . . ?
C3_4 C1_4 N16_4 121.3(10) . . ?
C5_4 C2_4 C6_4 121.1(9) . . ?
C6_4 C3_4 C1_4 121.9(9) . . ?
C1_4 C4_4 C5_4 117.7(10) . . ?
C2_4 C5_4 C4_4 121.7(9) . . ?
C2_4 C5_4 C10_4 121.8(8) . . ?
C4_4 C5_4 C10_4 116.6(9) . . ?
C3_4 C6_4 C2_4 117.8(9) . . ?
C3_4 C6_4 C11_4 120.7(8) . . ?
C2_4 C6_4 C11_4 121.4(8) . . ?
O14_4 C10_4 O13_4 127.5(8) . . ?
O14_4 C10_4 C5_4 116.8(8) . . ?
O13_4 C10_4 C5_4 115.6(8) . . ?
O15_4 C11_4 O12_4 126.0(9) . . ?
O15_4 C11_4 C6_4 116.8(8) . . ?
O12_4 C11_4 C6_4 117.0(8) . . ?
C11_4 O12_4 Cu4 127.1(6) . . ?
C10_4 O13_4 Cu7 118.0(5) . . ?
C10_4 O14_4 Cu6 125.7(6) . . ?
C11_4 O15_4 Cu5 119.0(6) . . ?
N16_5 C1_5 C3_5 121.3(8) . . ?
N16_5 C1_5 C4_5 120.1(8) . . ?
C3_5 C1_5 C4_5 118.5(7) . . ?
C5_5 C2_5 C6_5 119.3(7) . . ?
C6_5 C3_5 C1_5 121.7(7) . . ?
C5_5 C4_5 C1_5 119.1(7) . . ?
C2_5 C5_5 C4_5 120.8(7) . . ?
C2_5 C5_5 C10_5 120.3(7) . . ?
C4_5 C5_5 C10_5 118.9(7) . . ?
C3_5 C6_5 C2_5 120.5(7) . . ?
C3_5 C6_5 C11_5 121.5(7) . . ?
C2_5 C6_5 C11_5 118.0(7) . . ?
O14_5 C10_5 O13_5 125.6(7) . . ?
O14_5 C10_5 C5_5 117.8(7) . . ?
O13_5 C10_5 C5_5 116.5(6) . . ?
O15_5 C11_5 O12_5 125.1(7) . . ?
O15_5 C11_5 C6_5 119.1(7) . . ?
O12_5 C11_5 C6_5 115.8(7) . . ?
C11_5 O12_5 Cu6 120.9(5) . . ?
C10_5 O13_5 Cu11 124.9(4) . . ?
C10_5 O14_5 Cu1_$1 120.9(5) . 2_666 ?
C11_5 O15_5 Cu7 125.3(5) . . ?
N16_6 C1_6 C4_6 120.6(10) . . ?
N16_6 C1_6 C3_6 120.9(10) . . ?
C4_6 C1_6 C3_6 117.4(10) . . ?
C6_6 C2_6 C5_6 118.9(8) . . ?
C6_6 C3_6 C1_6 120.9(9) . . ?
C5_6 C4_6 C1_6 121.6(9) . . ?
C4_6 C5_6 C2_6 120.8(9) . . ?
C4_6 C5_6 C10_6 118.9(8) . . ?
C2_6 C5_6 C10_6 119.7(8) . . ?
C3_6 C6_6 C2_6 119.7(8) . . ?
C3_6 C6_6 C11_6 118.3(8) . . ?
C2_6 C6_6 C11_6 122.0(8) . . ?
O14_6 C10_6 O13_6 124.7(8) . . ?
O14_6 C10_6 C5_6 118.6(8) . . ?
O13_6 C10_6 C5_6 116.6(8) . . ?
O15_6 C11_6 O12_6 125.8(8) . . ?
O15_6 C11_6 C6_6 116.8(7) . . ?
O12_6 C11_6 C6_6 117.3(8) . . ?
C11_6 O12_6 Cu1_$1 126.1(5) . 2_666 ?
C10_6 O13_6 Cu3 121.9(5) . . ?
C10_6 O14_6 Cu2 124.0(6) . . ?
C11_6 O15_6 Cu11 120.1(5) . . ?
N16_7 C1_7 C4_7 124.0(10) . . ?
N16_7 C1_7 C3_7 119.2(9) . . ?
C4_7 C1_7 C3_7 116.8(9) . . ?
C6_7 C2_7 C5_7 119.5(8) . . ?
C6_7 C3_7 C1_7 119.1(8) . . ?
C5_7 C4_7 C1_7 122.4(9) . . ?
C4_7 C5_7 C2_7 119.0(8) . . ?
C4_7 C5_7 C10_7 119.7(8) . . ?
C2_7 C5_7 C10_7 121.2(8) . . ?
C2_7 C6_7 C3_7 123.0(8) . . ?
C2_7 C6_7 C11_7 119.6(8) . . ?
C3_7 C6_7 C11_7 117.4(8) . . ?
O13_7 C10_7 O14_7 124.9(7) . . ?
O13_7 C10_7 C5_7 116.6(7) . . ?
O14_7 C10_7 C5_7 118.4(7) . . ?
O12_7 C11_7 O15_7 127.6(8) . . ?
O12_7 C11_7 C6_7 116.4(8) . . ?
O15_7 C11_7 C6_7 115.9(7) . . ?
C11_7 O12_7 Cu2 122.4(6) . . ?
C10_7 O13_7 Cu9_$1 123.8(5) . 2_666 ?
C10_7 O14_7 Cu8_$1 122.7(5) . 2_666 ?
C11_7 O15_7 Cu3 120.9(5) . . ?
C3_8 C1_8 N16_8 126.6(10) . . ?
C3_8 C1_8 C4_8 116.4(8) . . ?
N16_8 C1_8 C4_8 117.0(9) . . ?
C5_8 C2_8 C6_8 119.2(7) . . ?
C6_8 C3_8 C1_8 123.2(9) . . ?
C5_8 C4_8 C1_8 120.5(8) . . ?
C4_8 C5_8 C2_8 119.7(8) . . ?
C4_8 C5_8 C10_8 119.8(7) . . ?
C2_8 C5_8 C10_8 120.5(7) . . ?
C3_8 C6_8 C2_8 120.9(8) . . ?
C3_8 C6_8 C11_8 122.1(8) . . ?
C2_8 C6_8 C11_8 117.0(7) . . ?
O14_8 C10_8 O13_8 125.6(8) . . ?
O14_8 C10_8 C5_8 119.0(7) . . ?
O13_8 C10_8 C5_8 115.4(7) . . ?
O12_8 C11_8 O15_8 124.7(7) . . ?
O12_8 C11_8 C6_8 118.0(7) . . ?
O15_8 C11_8 C6_8 117.2(7) . . ?
C11_8 O12_8 Cu8_$1 122.6(5) . 2_666 ?
C10_8 O13_8 Cu5 124.7(5) . . ?
C10_8 O14_8 Cu4 120.8(5) . . ?
C11_8 O15_8 Cu9_$1 124.9(5) . 2_666 ?
C4_9 C1_9 N16_9 124.1(8) . . ?
C4_9 C1_9 C3_9 116.9(7) . . ?
N16_9 C1_9 C3_9 119.0(8) . . ?
C5_9 C2_9 C6_9 118.9(7) . . ?
C6_9 C3_9 C1_9 121.9(8) . . ?
C5_9 C4_9 C1_9 122.1(7) . . ?
C4_9 C5_9 C2_9 121.8(7) . . ?
C4_9 C5_9 C10_9 121.2(7) . . ?
C2_9 C5_9 C10_9 116.8(7) . . ?
C3_9 C6_9 C2_9 118.3(8) . . ?
C3_9 C6_9 C11_9 123.0(8) . . ?
C2_9 C6_9 C11_9 118.7(7) . . ?
O13_9 C10_9 O14_9 124.7(7) . . ?
O13_9 C10_9 C5_9 116.7(7) . . ?
O14_9 C10_9 C5_9 118.6(7) . . ?
O15_9 C11_9 O12_9 124.6(7) . . ?
O15_9 C11_9 C6_9 119.0(7) . . ?
O12_9 C11_9 C6_9 116.3(7) . . ?
C11_9 O12_9 Cu1_$1 119.0(5) . 2_666 ?
C10_9 O13_9 Cu9 123.4(5) . . ?
C10_9 O14_9 Cu8 122.3(5) . . ?
C11_9 O15_9 Cu11 127.7(5) . . ?
N16_10 C1_10 C3_10 119.4(8) . . ?
N16_10 C1_10 C4_10 124.0(8) . . ?
C3_10 C1_10 C4_10 116.4(8) . . ?
C5_10 C2_10 C6_10 121.9(8) . . ?
C6_10 C3_10 C1_10 121.7(8) . . ?
C5_10 C4_10 C1_10 119.5(8) . . ?
C2_10 C5_10 C4_10 120.2(8) . . ?
C2_10 C5_10 C10_10 120.2(7) . . ?
C4_10 C5_10 C10_10 119.6(7) . . ?
C3_10 C6_10 C2_10 119.9(7) . . ?
C3_10 C6_10 C11_10 119.1(7) . . ?
C2_10 C6_10 C11_10 120.7(7) . . ?
O13_10 C10_10 O14_10 126.5(7) . . ?
O13_10 C10_10 C5_10 116.6(6) . . ?
O14_10 C10_10 C5_10 116.9(7) . . ?
O15_10 C11_10 O12_10 123.2(7) . . ?
O15_10 C11_10 C6_10 118.8(7) . . ?
O12_10 C11_10 C6_10 118.0(7) . . ?
C11_10 O12_10 Cu8 124.8(5) . . ?
C10_10 O13_10 Cu7 124.8(5) . . ?
C10_10 O14_10 Cu6 119.7(5) . . ?
C11_10 O15_10 Cu9 123.6(5) . . ?
C3_11 C1_11 N16_11 119.2(8) . . ?
C3_11 C1_11 C4_11 118.8(8) . . ?
N16_11 C1_11 C4_11 121.9(8) . . ?
C6_11 C2_11 C5_11 118.4(8) . . ?
C6_11 C3_11 C1_11 121.0(8) . . ?
C5_11 C4_11 C1_11 120.3(8) . . ?
C4_11 C5_11 C2_11 120.5(8) . . ?
C4_11 C5_11 C10_11 122.4(8) . . ?
C2_11 C5_11 C10_11 117.0(7) . . ?
C3_11 C6_11 C2_11 120.9(8) . . ?
C3_11 C6_11 C11_11 120.4(7) . . ?
C2_11 C6_11 C11_11 118.7(7) . . ?
O13_11 C10_11 O14_11 124.5(8) . . ?
O13_11 C10_11 C5_11 120.6(7) . . ?
O14_11 C10_11 C5_11 114.9(7) . . ?
O15_11 C11_11 O12_11 127.5(8) . . ?
O15_11 C11_11 C6_11 118.0(7) . . ?
O12_11 C11_11 C6_11 114.2(7) . . ?
C11_11 O12_11 Cu12 122.1(5) . . ?
C10_11 O13_11 Cu3 125.2(5) . . ?
C10_11 O14_11 Cu2 121.1(5) . . ?
C11_11 O15_11 Cu10_$1 122.1(5) . 2_666 ?
C3_12 C1_12 N16_12 123.0(8) . . ?
C3_12 C1_12 C4_12 119.6(8) . . ?
N16_12 C1_12 C4_12 117.4(8) . . ?
C6_12 C2_12 C5_12 119.0(7) . . ?
C1_12 C3_12 C6_12 121.2(8) . . ?
C5_12 C4_12 C1_12 118.3(8) . . ?
C4_12 C5_12 C2_12 120.7(8) . . ?
C4_12 C5_12 C10_12 120.2(8) . . ?
C2_12 C5_12 C10_12 119.0(7) . . ?
C2_12 C6_12 C3_12 121.0(8) . . ?
C2_12 C6_12 C11_12 119.3(7) . . ?
C3_12 C6_12 C11_12 119.6(7) . . ?
O13_12 C10_12 O14_12 123.1(8) . . ?
O13_12 C10_12 C5_12 118.0(8) . . ?
O14_12 C10_12 C5_12 119.0(7) . . ?
O12_12 C11_12 O15_12 126.2(8) . . ?
O12_12 C11_12 C6_12 118.5(7) . . ?
O15_12 C11_12 C6_12 115.3(7) . . ?
C11_12 O12_12 Cu4 119.4(5) . . ?
C10_12 O13_12 Cu10 127.0(6) . . ?
C10_12 O14_12 Cu12_$1 121.6(5) . 2_666 ?
C11_12 O15_12 Cu5 126.0(5) . . ?
S1_13^b O1_13 Cu1 125.9(5) . . ?
S1_13^a O1_13 Cu1 128.0(4) . . ?
O1_13 S1_13^a C1_13^a 108.2(5) . . ?
O1_13 S1_13^a C2_13^a 109.3(7) . . ?
C1_13^a S1_13^a C2_13^a 98.8(8) . . ?
O1_13 S1_13^b C1_13^b 146(2) . . ?
O1_13 S1_13^b C2_13^b 101.0(16) . . ?
C1_13^b S1_13^b C2_13^b 96(2) . . ?
O1_14 S1_14 C2_14 105.8(6) . . ?
O1_14 S1_14 C1_14 103.6(5) . . ?
C2_14 S1_14 C1_14 97.7(8) . . ?
S1_14 O1_14 Cu12 135.6(4) . . ?
S1_15^a O1_15 Cu8 123.7(6) . . ?
S1_15^b O1_15 Cu8 136.5(6) . . ?
S1_16^a O1_16 Cu2 142.8(8) . . ?
S1_16^b O1_16 Cu2 121.6(9) . . ?
O1_16 S1_16^a C1_16^a 144.8(18) . . ?
O1_16 S1_16^a C2_16^a 103.8(14) . . ?
C1_16^a S1_16^a C2_16^a 78.0(18) . . ?
O1_16 S1_16^b C2_16^b 78.8(11) . . ?
O1_16 S1_16^b C1_16^b 96.5(19) . . ?
C2_16^b S1_16^b C1_16^b 83.9(17) . . ?
O1_17 S1_17 C2_17 115.5(11) . . ?
O1_17 S1_17 C1_17 110.9(10) . . ?
C2_17 S1_17 C1_17 101.3(11) . . ?
S1_17 O1_17 Cu4 121.1(4) . . ?
S1_18^a O1_18 Cu6 136.8(5) . . ?
S1_18^b O1_18 Cu6 154.0(7) . . ?
O1_18 S1_18^a C1_18^a 122.4(14) . . ?
O1_18 S1_18^a C2_18^a 100.0(12) . . ?
C1_18^a S1_18^a C2_18^a 84.6(15) . . ?
O1_18 S1_18^b C1_18^b 102.0(15) . . ?
O1_18 S1_18^b C2_18^b 103.0(16) . . ?
C1_18^b S1_18^b C2_18^b 79(2) . . ?
O1_15 S1_15^a C1_15^a 106.9(13) . . ?
O1_15 S1_15^a C2_15^a 93.4(14) . . ?
C1_15^a S1_15^a C2_15^a 87.9(18) . . ?
O1_15 S1_15^b C1_15^b 130.7(15) . . ?
O1_15 S1_15^b C2_15^b 122.0(16) . . ?
C1_15^b S1_15^b C2_15^b 103.2(18) . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.115




# start Validation Reply Form
_vrf_PLAT029_MOP-15_DMSO         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.936 Why?  
RESPONSE: Due to geometry constraints of the endstation only a single omega sweep was able to be collected at the Australian Synchrotron MX1 beamline. The triclinic crystals were sensitive to solvent loss and a more complete data set could not be collected.
;
# end Validation Reply Form

# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 -0.001 -0.006 9372 2526 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

###END

####################################################################### 
# 
# 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_MOP_amide
_database_code_depnum_ccdc_archive 'CCDC 2193900'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;Flinders Universty
Australia
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C248 H126 Cu24 N24 O146 [+ C233 H572 O133 S20]'
_chemical_formula_sum            
'C248 H126 Cu24 N24 O146 [+ C233 H572 O133 S20]'
_chemical_formula_weight         7383.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

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

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

_cell_length_a                   32.745(7)
_cell_length_b                   25.599(5)
_cell_length_c                   30.565(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25621(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31331
_cell_measurement_theta_min      0.73
_cell_measurement_theta_max      32.75

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_F_000             7412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.034
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            269331
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.911
_diffrn_reflns_theta_max         24.112
_diffrn_reflns_theta_full        24.112
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20776
_reflns_number_gt                16059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20776
_refine_ls_number_parameters     1104
_refine_ls_number_restraints     1189
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.1098
_refine_ls_wR_factor_ref         0.3728
_refine_ls_wR_factor_gt          0.3529
_refine_ls_goodness_of_fit_ref   1.608
_refine_ls_restrained_S_all      1.594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.73350(4) 0.21236(4) 0.500000 0.0899(3) Uani 1 2 d S TU P . .
O1 O 0.7794(2) 0.1536(3) 0.500000 0.122(2) Uani 1 2 d S T P . .
Cu02 Cu 0.67554(4) 0.28456(4) 0.500000 0.0918(3) Uani 1 2 d S TU P . .
O2 O 0.6308(4) 0.3440(3) 0.500000 0.156(4) Uani 1 2 d S T P . .
Cu03 Cu 0.22378(3) 0.43413(3) 0.32640(3) 0.0910(3) Uani 1 1 d . U . . .
C3 C 0.4931(4) 0.4432(4) 0.3290(3) 0.147(4) Uani 1 1 d D U . . .
H3A H 0.490035 0.418509 0.305565 0.220 Uiso 1 1 calc R U . . .
H3B H 0.516130 0.433736 0.346631 0.220 Uiso 1 1 calc R U . . .
H3C H 0.468830 0.443199 0.346637 0.220 Uiso 1 1 calc R U . . .
O3 O 0.6521(2) 0.5379(3) 0.5937(3) 0.154(2) Uani 1 1 d . . . . .
Cu04 Cu 0.70798(3) 0.54996(3) 0.63015(3) 0.0951(3) Uani 1 1 d . U . . .
O4 O 0.4756(3) 0.3094(2) 0.4038(3) 0.156(2) Uani 1 1 d . . . . .
Cu05 Cu 0.45769(3) 0.14882(3) 0.32668(3) 0.1003(3) Uani 1 1 d . U . . .
O5 O 0.44861(19) 0.07679(18) 0.2934(2) 0.1194(16) Uani 1 1 d . . . . .
Cu06 Cu 0.500000 0.500000 0.23913(4) 0.0988(4) Uani 1 2 d S TU P . .
O6 O 0.500000 0.500000 0.3091(3) 0.169(4) Uani 1 2 d DS TU P . .
Cu07 Cu 0.46785(3) 0.23708(3) 0.36886(3) 0.1008(3) Uani 1 1 d . U . . .
O7 O 0.500000 0.500000 0.0834(3) 0.131(3) Uani 1 2 d DS TU P . .
Cu08 Cu 0.500000 0.500000 0.15277(4) 0.1007(4) Uani 1 2 d S TU P D .
O1_1 O 0.44110(18) 0.4936(2) 0.16006(18) 0.1152(15) Uani 1 1 d D U . . .
N1_1 N 0.2951(3) 0.4941(4) 0.1163(2) 0.161(3) Uani 1 1 d D U . . .
H1_1 H 0.309908 0.507290 0.095858 0.193 Uiso 1 1 calc R U . . .
C1_1 C 0.4238(2) 0.4936(3) 0.1960(2) 0.106(2) Uani 1 1 d D U . . .
O2_1 O 0.44056(16) 0.4966(2) 0.23233(17) 0.1090(13) Uani 1 1 d D U . . .
C2_1 C 0.37782(18) 0.4892(2) 0.1966(2) 0.1038(19) Uani 1 1 d D U . . .
O3_1 O 0.31339(15) 0.4699(2) 0.31222(15) 0.1038(12) Uani 1 1 d D U . . .
C3_1 C 0.3563(2) 0.4928(3) 0.1574(2) 0.118(2) Uani 1 1 d D U . . .
H3_1 H 0.370270 0.497953 0.131197 0.142 Uiso 1 1 calc R U . . .
O4_1 O 0.25642(15) 0.45129(18) 0.27472(15) 0.0995(12) Uani 1 1 d D U . . .
C4_1 C 0.3142(2) 0.4887(3) 0.1574(2) 0.119(2) Uani 1 1 d D U . . .
O5_1 O 0.2318(2) 0.4643(3) 0.1310(2) 0.143(2) Uani 1 1 d D U . . .
C5_1 C 0.2938(2) 0.4802(3) 0.19630(19) 0.109(2) Uani 1 1 d D U . . .
H5_1 H 0.265445 0.477339 0.196266 0.131 Uiso 1 1 calc R U . . .
C6_1 C 0.31490(19) 0.4759(2) 0.23522(18) 0.0997(18) Uani 1 1 d D U . . .
C7_1 C 0.35706(19) 0.4816(2) 0.2351(2) 0.1029(19) Uani 1 1 d D U . . .
H7_1 H 0.371367 0.480299 0.261408 0.123 Uiso 1 1 calc R U . . .
C8_1 C 0.2930(2) 0.4647(2) 0.2775(2) 0.1007(19) Uani 1 1 d D U . . .
C9_1 C 0.2568(3) 0.4814(5) 0.1051(3) 0.181(5) Uani 1 1 d D U . . .
C10_1 C 0.2473(5) 0.4898(9) 0.0575(3) 0.271(11) Uani 1 1 d D U . . .
H10A_1 H 0.271022 0.503344 0.042923 0.407 Uiso 1 1 calc R U . . .
H10B_1 H 0.239654 0.457114 0.044379 0.407 Uiso 1 1 calc R U . . .
H10C_1 H 0.225212 0.514173 0.054744 0.407 Uiso 1 1 calc R U . . .
O1_2 O 0.40310(17) 0.17485(18) 0.31312(17) 0.1128(15) Uani 1 1 d D U . . .
N1_2 N 0.2551(2) 0.1833(2) 0.2606(2) 0.127(2) Uani 1 1 d D U . . .
H1_2 H 0.235391 0.199833 0.248067 0.152 Uiso 1 1 calc R U . . .
C1_2 C 0.3900(2) 0.2162(2) 0.3311(2) 0.110(2) Uani 1 1 d D U . . .
O2_2 O 0.40983(17) 0.24520(18) 0.35617(17) 0.1093(14) Uani 1 1 d D U . . .
C2_2 C 0.34665(19) 0.2312(2) 0.3203(2) 0.104(2) Uani 1 1 d D U . . .
O3_2 O 0.30308(16) 0.37779(17) 0.35564(16) 0.1050(13) Uani 1 1 d D U . . .
C3_2 C 0.3217(2) 0.1988(2) 0.2957(2) 0.114(2) Uani 1 1 d D U . . .
H3_2 H 0.331474 0.166539 0.286328 0.136 Uiso 1 1 calc R U . . .
O4_2 O 0.24373(15) 0.36235(16) 0.32234(15) 0.0977(12) Uani 1 1 d D U . . .
C4_2 C 0.2821(2) 0.2142(2) 0.2851(2) 0.113(2) Uani 1 1 d D U . . .
O5_2 O 0.2827(2) 0.1037(2) 0.2687(3) 0.167(3) Uani 1 1 d D U . . .
C5_2 C 0.2685(2) 0.2632(2) 0.2979(2) 0.111(2) Uani 1 1 d D U . . .
H5_2 H 0.242354 0.274159 0.290376 0.133 Uiso 1 1 calc R U . . .
C6_2 C 0.29399(19) 0.2961(2) 0.3222(2) 0.0989(18) Uani 1 1 d D U . . .
C7_2 C 0.3325(2) 0.2798(2) 0.3339(2) 0.108(2) Uani 1 1 d D U . . .
H7_2 H 0.349055 0.301291 0.350883 0.129 Uiso 1 1 calc R U . . .
C8_2 C 0.2787(2) 0.3491(2) 0.3351(2) 0.0963(17) Uani 1 1 d D U . . .
C9_2 C 0.2558(3) 0.1316(3) 0.2541(3) 0.123(2) Uani 1 1 d D U . . .
C10_2 C 0.2198(3) 0.1107(3) 0.2304(3) 0.135(3) Uani 1 1 d D U . . .
H10A_2 H 0.202389 0.139016 0.221732 0.202 Uiso 1 1 calc R U . . .
H10B_2 H 0.228759 0.092027 0.204887 0.202 Uiso 1 1 calc R U . . .
H10C_2 H 0.204947 0.087414 0.249215 0.202 Uiso 1 1 calc R U . . .
O1_3 O 0.50388(18) 0.4242(2) 0.15905(17) 0.1139(15) Uani 1 1 d D U . . .
C1_3 C 0.5035(2) 0.4024(2) 0.1958(2) 0.108(2) Uani 1 1 d D U . . .
O2_3 O 0.50175(18) 0.42436(19) 0.23232(16) 0.1135(16) Uani 1 1 d D U . . .
C2_3 C 0.5057(2) 0.3440(2) 0.1965(2) 0.113(2) Uani 1 1 d D U . . .
O3_3 O 0.48089(18) 0.26481(18) 0.31131(17) 0.1113(14) Uani 1 1 d D U . . .
C3_3 C 0.5147(3) 0.3161(3) 0.1592(2) 0.135(3) Uani 1 1 d D U . . .
H3_3 H 0.520313 0.333581 0.133216 0.162 Uiso 1 1 calc R U . . .
O4_3 O 0.48089(19) 0.18732(17) 0.27635(18) 0.1148(15) Uani 1 1 d D U . . .
C4_3 C 0.5155(3) 0.2616(3) 0.1603(2) 0.169(4) Uani 1 1 d D U . . .
C5_3 C 0.5067(3) 0.2357(3) 0.1998(2) 0.149(4) Uani 1 1 d D U . . .
H5_3 H 0.507097 0.199445 0.200876 0.179 Uiso 1 1 calc R U . . .
C6_3 C 0.4974(2) 0.2641(2) 0.2371(2) 0.111(2) Uani 1 1 d D U . . .
C7_3 C 0.4975(2) 0.3180(2) 0.2356(2) 0.113(2) Uani 1 1 d D U . . .
H7_3 H 0.492017 0.337097 0.260813 0.136 Uiso 1 1 calc R U . . .
C8_3 C 0.4852(2) 0.2366(2) 0.2781(2) 0.107(2) Uani 1 1 d D U . . .
N1_3^a N 0.5277(7) 0.2343(6) 0.1229(4) 0.212(8) Uani 0.541(15) 1 d D U P A 1
H1_3^a H 0.525371 0.201002 0.125379 0.254 Uiso 0.541(15) 1 calc R U P A 1
O5_3^a O 0.5478(11) 0.2950(6) 0.0721(6) 0.294(15) Uani 0.541(15) 1 d D U P A 1
C9_3^a C 0.5424(8) 0.2495(7) 0.0835(5) 0.278(12) Uani 0.541(15) 1 d D U P A 1
C10_3^a C 0.5511(14) 0.2037(9) 0.0539(8) 0.299(18) Uani 0.541(15) 1 d D U P A 1
H10A_3^a H 0.544886 0.171779 0.069026 0.448 Uiso 0.541(15) 1 calc R U P A 1
H10B_3^a H 0.534518 0.206218 0.028096 0.448 Uiso 0.541(15) 1 calc R U P A 1
H10C_3^a H 0.579417 0.203863 0.045787 0.448 Uiso 0.541(15) 1 calc R U P A 1
N1_3^b N 0.5195(9) 0.2273(8) 0.1252(6) 0.225(9) Uani 0.459(15) 1 d D U P A 2
H1A_3^b H 0.519912 0.245256 0.101388 0.270 Uiso 0.459(15) 1 calc R U P A 2
O5_3^b O 0.5255(11) 0.1387(9) 0.1397(9) 0.299(18) Uani 0.459(15) 1 d D U P A 2
C9_3^b C 0.5229(9) 0.1771(7) 0.1148(7) 0.256(12) Uani 0.459(15) 1 d D U P A 2
C10_3^b C 0.5238(19) 0.1666(13) 0.0660(7) 0.32(2) Uani 0.459(15) 1 d D U P A 2
H10D_3^b H 0.521637 0.199018 0.050410 0.484 Uiso 0.459(15) 1 calc R U P A 2
H10E_3^b H 0.549040 0.149732 0.058467 0.484 Uiso 0.459(15) 1 calc R U P A 2
H10F_3^b H 0.501351 0.144344 0.058256 0.484 Uiso 0.459(15) 1 calc R U P A 2
O1_4 O 0.69941(15) 0.18012(16) 0.45473(15) 0.0975(12) Uani 1 1 d D U . . .
N1_4 N 0.6472(2) 0.03780(19) 0.3595(2) 0.1086(17) Uani 1 1 d D U . . .
H1_4 H 0.672966 0.034000 0.363743 0.130 Uiso 1 1 calc R U . . .
C1_4 C 0.6655(2) 0.1982(2) 0.44299(19) 0.0932(16) Uani 1 1 d D U . . .
O2_4 O 0.65063(16) 0.24123(16) 0.45529(16) 0.1055(13) Uani 1 1 d D U . . .
C2_4 C 0.64081(17) 0.1659(2) 0.41183(19) 0.0934(16) Uani 1 1 d D U . . .
O3_4 O 0.52380(17) 0.21222(16) 0.37485(17) 0.1062(14) Uani 1 1 d D U . . .
C3_4 C 0.6558(2) 0.1188(2) 0.39652(19) 0.0972(17) Uani 1 1 d D U . . .
H3_4 H 0.682270 0.108618 0.403282 0.117 Uiso 1 1 calc R U . . .
O4_4 O 0.51301(16) 0.13290(18) 0.34569(18) 0.1083(14) Uani 1 1 d D U . . .
C4_4 C 0.63115(18) 0.0868(2) 0.3710(2) 0.0957(17) Uani 1 1 d D U . . .
O5_4 O 0.5924(2) -0.0025(2) 0.3316(3) 0.155(3) Uani 1 1 d D U . . .
C5_4 C 0.59203(18) 0.1027(2) 0.3593(2) 0.0967(17) Uani 1 1 d D U . . .
H5_4 H 0.575673 0.081711 0.341693 0.116 Uiso 1 1 calc R U . . .
C6_4 C 0.57786(17) 0.1508(2) 0.37455(19) 0.0969(18) Uani 1 1 d D U . . .
C7_4 C 0.60201(18) 0.1824(2) 0.4004(2) 0.0971(17) Uani 1 1 d D U . . .
H7_4 H 0.592269 0.214474 0.410080 0.117 Uiso 1 1 calc R U . . .
C8_4 C 0.53497(19) 0.1671(3) 0.3639(2) 0.1012(18) Uani 1 1 d D U . . .
C9_4 C 0.6278(3) -0.0039(3) 0.3429(3) 0.136(3) Uani 1 1 d D U . . .
C10_4 C 0.6542(3) -0.0530(3) 0.3412(4) 0.160(4) Uani 1 1 d D U . . .
H10A_4 H 0.681079 -0.045016 0.351720 0.241 Uiso 1 1 calc R U . . .
H10B_4 H 0.642176 -0.079536 0.359320 0.241 Uiso 1 1 calc R U . . .
H10C_4 H 0.655793 -0.065297 0.311617 0.241 Uiso 1 1 calc R U . . .
O1_5 O 0.78552(16) 0.49154(18) 0.66365(17) 0.1055(13) Uani 1 1 d D U . . .
C1_5 C 0.7621(2) 0.4650(2) 0.6393(2) 0.107(2) Uani 1 1 d D U . . .
O2_5 O 0.72901(18) 0.48010(18) 0.62214(18) 0.1101(14) Uani 1 1 d D U . . .
C2_5 C 0.7736(2) 0.4092(2) 0.6303(2) 0.1052(19) Uani 1 1 d D U . . .
O3_5 O 0.70931(17) 0.31752(17) 0.54388(16) 0.1050(13) Uani 1 1 d D U . . .
C3_5 C 0.8053(2) 0.3866(2) 0.6544(2) 0.114(2) Uani 1 1 d D U . . .
H3_5 H 0.818564 0.405904 0.675889 0.137 Uiso 1 1 calc R U . . .
O4_5 O 0.75880(17) 0.25611(16) 0.54497(17) 0.1077(13) Uani 1 1 d D U . . .
C4_5 C 0.8169(2) 0.3352(2) 0.6464(2) 0.125(2) Uani 1 1 d D U . . .
C5_5 C 0.7969(2) 0.3067(2) 0.6146(2) 0.119(2) Uani 1 1 d D U . . .
H5_5 H 0.804999 0.272600 0.608514 0.143 Uiso 1 1 calc R U . . .
C6_5 C 0.76489(19) 0.3290(2) 0.59192(19) 0.1005(18) Uani 1 1 d D U . . .
C7_5 C 0.7532(2) 0.38031(19) 0.5994(2) 0.1029(19) Uani 1 1 d D U . . .
H7_5 H 0.731708 0.394963 0.583764 0.123 Uiso 1 1 calc R U . . .
C8_5 C 0.7423(2) 0.2984(2) 0.5571(2) 0.1027(19) Uani 1 1 d D U . . .
N1_5^a N 0.8502(4) 0.3130(6) 0.6672(7) 0.131(7) Uani 0.418(12) 1 d D U P B 1
H1_5^a H 0.848412 0.280349 0.673446 0.157 Uiso 0.418(12) 1 calc R U P B 1
O5_5^a O 0.8916(4) 0.3827(5) 0.6698(5) 0.134(6) Uani 0.418(12) 1 d D U P B 1
C9_5^a C 0.8849(4) 0.3372(5) 0.6787(5) 0.120(6) Uani 0.418(12) 1 d D U P B 1
C10_5^a C 0.9141(6) 0.3013(7) 0.7020(6) 0.133(8) Uani 0.418(12) 1 d D U P B 1
H10A_5^a H 0.901841 0.267511 0.705210 0.199 Uiso 0.418(12) 1 calc R U P B 1
H10B_5^a H 0.938800 0.298222 0.685178 0.199 Uiso 0.418(12) 1 calc R U P B 1
H10C_5^a H 0.920409 0.315347 0.730307 0.199 Uiso 0.418(12) 1 calc R U P B 1
N1_5^b N 0.8460(5) 0.3080(5) 0.6729(6) 0.156(7) Uani 0.582(12) 1 d D U P B 2
H1A_5^b H 0.865229 0.327922 0.682346 0.187 Uiso 0.582(12) 1 calc R U P B 2
O5_5^b O 0.8298(5) 0.2190(6) 0.6757(7) 0.223(9) Uani 0.582(12) 1 d D U P B 2
C9_5^b C 0.8502(5) 0.2579(5) 0.6865(5) 0.176(7) Uani 0.582(12) 1 d D U P B 2
C10_5^b C 0.8845(6) 0.2449(8) 0.7183(6) 0.175(8) Uani 0.582(12) 1 d D U P B 2
H10D_5^b H 0.899103 0.276198 0.725559 0.262 Uiso 0.582(12) 1 calc R U P B 2
H10E_5^b H 0.873132 0.229955 0.744441 0.262 Uiso 0.582(12) 1 calc R U P B 2
H10F_5^b H 0.902770 0.220300 0.704982 0.262 Uiso 0.582(12) 1 calc R U P B 2
C1_6 C 0.4413(2) 0.1524(3) 0.4186(2) 0.1042(19) Uani 1 1 d D U . . .
O1_6 O 0.43820(17) 0.12496(18) 0.38408(15) 0.1080(13) Uani 1 1 d D U . . .
N1_6 N 0.3894(4) -0.0004(3) 0.500000 0.165(5) Uani 1 2 d DS TU P . .
H1_6 H 0.406864 -0.025513 0.500000 0.198 Uiso 1 2 calc R U P . .
C2_6 C 0.4297(2) 0.1259(2) 0.4607(2) 0.110(2) Uani 1 1 d D U . . .
O2_6 O 0.45440(18) 0.19749(19) 0.42043(16) 0.1129(15) Uani 1 1 d D U . . .
C3_6 C 0.4131(3) 0.0762(3) 0.4605(3) 0.122(2) Uani 1 1 d D U . . .
H3_6 H 0.407398 0.059537 0.434182 0.147 Uiso 1 1 calc R U . . .
C4_6 C 0.4051(4) 0.0516(3) 0.500000 0.120(3) Uani 1 2 d DS TU P . .
C7_6 C 0.4376(3) 0.1510(4) 0.500000 0.104(3) Uani 1 2 d DS TU P . .
H7_6 H 0.448314 0.184697 0.500000 0.125 Uiso 1 2 calc R U P . .
O5_6 O 0.3243(5) 0.0223(6) 0.500000 0.418(19) Uani 1 2 d DS TU P . .
C9_6 C 0.3500(5) -0.0133(5) 0.500000 0.210(8) Uani 1 2 d DS TU P . .
C10_6 C 0.3373(7) -0.0682(5) 0.500000 0.195(9) Uani 1 2 d DS TU P . .
H10A_6 H 0.361057 -0.090213 0.500000 0.293 Uiso 1 2 calc R U P . .
H10B_6 H 0.321295 -0.075187 0.525645 0.293 Uiso 0.5 1 calc R U P . .
H10C_6 H 0.321295 -0.075187 0.474355 0.293 Uiso 0.5 1 calc R U P . .
C8_7 C 0.7787(2) 0.5776(3) 0.58178(19) 0.103(2) Uani 1 1 d D U . . .
C9_7 C 0.9366(4) 0.5748(6) 0.5340(5) 0.213(6) Uani 1 1 d D U . . .
C7_7 C 0.7803(3) 0.5814(4) 0.500000 0.102(3) Uani 1 2 d DS TU P . .
H7_7 H 0.751893 0.581551 0.500000 0.122 Uiso 1 2 calc R U P . .
C6_7 C 0.8018(2) 0.5813(2) 0.53936(17) 0.0990(18) Uani 1 1 d D U . . .
C5_7 C 0.84422(19) 0.5814(2) 0.5391(2) 0.1006(18) Uani 1 1 d D U . . .
H5_7 H 0.858296 0.582061 0.565552 0.121 Uiso 1 1 calc R U . . .
O5_7 O 0.9308(5) 0.5731(9) 0.5746(5) 0.373(13) Uani 1 1 d D U . . .
C4_7 C 0.8660(3) 0.5805(4) 0.500000 0.101(2) Uani 1 2 d DS TU P . .
O4_7 O 0.80019(16) 0.57943(19) 0.61603(15) 0.1038(13) Uani 1 1 d D U . . .
O3_7 O 0.74086(17) 0.57149(18) 0.57963(15) 0.1015(12) Uani 1 1 d D U . . .
C10_7^a C 0.9796(4) 0.5690(8) 0.5166(6) 0.154(9) Uani 0.5 1 d D U P C -1
H10A_7^a H 0.979262 0.571132 0.485271 0.232 Uiso 0.5 1 calc R U P C -1
H10B_7^a H 0.996421 0.596445 0.528204 0.232 Uiso 0.5 1 calc R U P C -1
H10C_7^a H 0.990435 0.535778 0.525404 0.232 Uiso 0.5 1 calc R U P C -1
N1_7^a N 0.9088(3) 0.5773(4) 0.5025(6) 0.125(4) Uani 0.5 1 d D U P C -1
H1_7^a H 0.919861 0.576757 0.476919 0.150 Uiso 0.5 1 calc R U P C -1
C4^a C 0.4718(8) 0.5088(14) 0.0478(6) 0.215(13) Uani 0.5 1 d D U P D -1
H4A^a H 0.485828 0.504404 0.020433 0.323 Uiso 0.25 1 calc R U P D -1
H4B^a H 0.449808 0.484087 0.049621 0.323 Uiso 0.25 1 calc R U P D -1
H4C^a H 0.461110 0.543596 0.049621 0.323 Uiso 0.25 1 calc R U P D -1
H4D^a H 0.445336 0.516987 0.059351 0.323 Uiso 0.25 1 calc R U P D -1
H4E^a H 0.481356 0.537304 0.030162 0.323 Uiso 0.25 1 calc R U P D -1
H4F^a H 0.470054 0.477795 0.030162 0.323 Uiso 0.25 1 calc R U P D -1
O1_9^a O 0.16851(17) 0.4224(2) 0.29010(17) 0.1151(14) Uani 1 1 d . . . E -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O4_5_$3 1.957(5) 6_556 ?
Cu01 O4_5 1.957(5) . ?
Cu01 O1_4_$3 1.960(5) 6_556 ?
Cu01 O1_4 1.960(5) . ?
Cu01 O1 2.125(7) . ?
Cu01 Cu02 2.6491(16) . ?
Cu02 O3_5 1.932(5) . ?
Cu02 O3_5_$3 1.932(5) 6_556 ?
Cu02 O2_4_$3 1.940(5) 6_556 ?
Cu02 O2_4 1.940(5) . ?
Cu02 O2 2.111(8) . ?
Cu03 O1_5_$1 1.951(4) 5_666 ?
Cu03 O4_2 1.954(4) . ?
Cu03 O4_1 1.957(5) . ?
Cu03 O4_7_$1 1.958(5) 5_666 ?
Cu03 O1_9^a 2.144(5) . ?
Cu03 Cu04_$1 2.6312(12) 5_666 ?
C3 O6 1.591(10) . ?
O3 Cu04 2.165(6) . ?
Cu04 O2_5 1.932(5) . ?
Cu04 O3_2_$1 1.934(4) 5_666 ?
Cu04 O3_7 1.962(5) . ?
Cu04 O3_1_$1 1.962(5) 5_666 ?
O4 Cu07 2.151(6) . ?
Cu05 O4_4 1.946(5) . ?
Cu05 O1_2 1.952(5) . ?
Cu05 O1_6 1.964(5) . ?
Cu05 O4_3 1.979(6) . ?
Cu05 O5 2.127(5) . ?
Cu05 Cu07 2.6225(11) . ?
Cu06 O2_3 1.948(5) . ?
Cu06 O2_3_$2 1.948(5) 2_665 ?
Cu06 O2_1_$2 1.959(5) 2_665 ?
Cu06 O2_1 1.959(5) . ?
Cu06 O6 2.140(8) . ?
Cu06 Cu08 2.6396(17) . ?
Cu07 O2_6 1.925(5) . ?
Cu07 O3_3 1.944(6) . ?
Cu07 O3_4 1.948(5) . ?
Cu07 O2_2 1.950(5) . ?
O7 C4^a 1.445(16) . ?
O7 Cu08 2.120(8) . ?
Cu08 O1_1 1.948(6) . ?
Cu08 O1_1_$2 1.948(6) 2_665 ?
Cu08 O1_3 1.953(5) . ?
Cu08 O1_3_$2 1.953(5) 2_665 ?
O1_1 C1_1 1.237(8) . ?
N1_1 C9_1 1.341(9) . ?
N1_1 C4_1 1.410(8) . ?
C1_1 O2_1 1.239(8) . ?
C1_1 C2_1 1.510(7) . ?
C2_1 C7_1 1.374(7) . ?
C2_1 C3_1 1.394(7) . ?
O3_1 C8_1 1.260(7) . ?
C3_1 C4_1 1.384(7) . ?
O4_1 C8_1 1.250(7) . ?
C4_1 C5_1 1.381(7) . ?
O5_1 C9_1 1.221(9) . ?
C5_1 C6_1 1.381(7) . ?
C6_1 C7_1 1.388(7) . ?
C6_1 C8_1 1.506(7) . ?
C9_1 C10_1 1.503(10) . ?
O1_2 C1_2 1.269(7) . ?
N1_2 C9_2 1.339(7) . ?
N1_2 C4_2 1.403(7) . ?
C1_2 O2_2 1.248(7) . ?
C1_2 C2_2 1.507(7) . ?
C2_2 C3_2 1.385(7) . ?
C2_2 C7_2 1.392(6) . ?
O3_2 C8_2 1.255(7) . ?
C3_2 C4_2 1.396(7) . ?
O4_2 C8_2 1.255(7) . ?
C4_2 C5_2 1.387(7) . ?
O5_2 C9_2 1.219(8) . ?
C5_2 C6_2 1.400(7) . ?
C6_2 C7_2 1.375(7) . ?
C6_2 C8_2 1.499(6) . ?
C9_2 C10_2 1.484(8) . ?
O1_3 C1_3 1.254(8) . ?
C1_3 O2_3 1.252(8) . ?
C1_3 C2_3 1.497(7) . ?
C2_3 C3_3 1.378(7) . ?
C2_3 C7_3 1.393(7) . ?
O3_3 C8_3 1.253(8) . ?
C3_3 C4_3 1.395(8) . ?
O4_3 C8_3 1.272(7) . ?
C4_3 N1_3^b 1.394(11) . ?
C4_3 N1_3^a 1.399(10) . ?
C4_3 C5_3 1.406(8) . ?
C5_3 C6_3 1.385(7) . ?
C6_3 C7_3 1.380(7) . ?
C6_3 C8_3 1.493(7) . ?
N1_3^a C9_3^a 1.353(11) . ?
O5_3^a C9_3^a 1.228(11) . ?
C9_3^a C10_3^a 1.509(11) . ?
N1_3^b C9_3^b 1.327(11) . ?
O5_3^b C9_3^b 1.246(12) . ?
C9_3^b C10_3^b 1.517(12) . ?
O1_4 C1_4 1.255(7) . ?
N1_4 C9_4 1.342(8) . ?
N1_4 C4_4 1.405(7) . ?
C1_4 O2_4 1.262(7) . ?
C1_4 C2_4 1.498(6) . ?
C2_4 C3_4 1.383(6) . ?
C2_4 C7_4 1.383(6) . ?
O3_4 C8_4 1.258(7) . ?
C3_4 C4_4 1.389(7) . ?
O4_4 C8_4 1.261(7) . ?
C4_4 C5_4 1.391(7) . ?
O5_4 C9_4 1.212(8) . ?
C5_4 C6_4 1.396(6) . ?
C6_4 C7_4 1.380(6) . ?
C6_4 C8_4 1.501(7) . ?
C9_4 C10_4 1.524(9) . ?
O1_5 C1_5 1.267(8) . ?
C1_5 O2_5 1.264(8) . ?
C1_5 C2_5 1.503(7) . ?
C2_5 C7_5 1.372(7) . ?
C2_5 C3_5 1.397(7) . ?
O3_5 C8_5 1.254(8) . ?
C3_5 C4_5 1.390(7) . ?
O4_5 C8_5 1.265(7) . ?
C4_5 C5_5 1.380(7) . ?
C4_5 N1_5^a 1.385(11) . ?
C4_5 N1_5^b 1.434(10) . ?
C5_5 C6_5 1.381(7) . ?
C6_5 C7_5 1.388(6) . ?
C6_5 C8_5 1.515(6) . ?
N1_5^a C9_5^a 1.343(11) . ?
O5_5^a C9_5^a 1.216(11) . ?
C9_5^a C10_5^a 1.504(11) . ?
N1_5^b C9_5^b 1.354(10) . ?
O5_5^b C9_5^b 1.242(11) . ?
C9_5^b C10_5^b 1.522(11) . ?
C1_6 O2_6 1.233(7) . ?
C1_6 O1_6 1.271(7) . ?
C1_6 C2_6 1.503(7) . ?
N1_6 C9_6 1.332(10) . ?
N1_6 C4_6 1.426(9) . ?
C2_6 C3_6 1.382(7) . ?
C2_6 C7_6 1.388(7) . ?
C3_6 C4_6 1.388(7) . ?
O5_6 C9_6 1.240(11) . ?
C9_6 C10_6 1.466(10) . ?
C8_7 O3_7 1.251(8) . ?
C8_7 O4_7 1.262(8) . ?
C8_7 C6_7 1.505(7) . ?
C9_7 O5_7 1.259(11) . ?
C9_7 N1_7^a 1.325(11) . ?
C9_7 C10_7^a 1.512(11) . ?
C7_7 C6_7 1.395(6) . ?
C7_7 C6_7_$3 1.395(6) 6_556 ?
C6_7 C5_7 1.388(7) . ?
C5_7 C4_7 1.394(6) . ?
C4_7 N1_7^a 1.406(9) . ?

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
O4_5 Cu01 O4_5 89.2(3) 6_556 . ?
O4_5 Cu01 O1_4_$3 167.9(2) 6_556 6_556 ?
O4_5 Cu01 O1_4_$3 89.2(2) . 6_556 ?
O4_5 Cu01 O1_4 89.2(2) 6_556 . ?
O4_5 Cu01 O1_4 167.9(2) . . ?
O1_4 Cu01 O1_4 89.8(3) 6_556 . ?
O4_5 Cu01 O1 96.1(2) 6_556 . ?
O4_5 Cu01 O1 96.1(2) . . ?
O1_4 Cu01 O1 96.0(2) 6_556 . ?
O1_4 Cu01 O1 96.0(2) . . ?
O4_5 Cu01 Cu02 84.50(15) 6_556 . ?
O4_5 Cu01 Cu02 84.50(15) . . ?
O1_4 Cu01 Cu02 83.45(13) 6_556 . ?
O1_4 Cu01 Cu02 83.45(13) . . ?
O1 Cu01 Cu02 179.2(2) . . ?
O3_5 Cu02 O3_5_$3 87.9(3) . 6_556 ?
O3_5 Cu02 O2_4_$3 90.1(2) . 6_556 ?
O3_5 Cu02 O2_4_$3 168.3(2) 6_556 6_556 ?
O3_5 Cu02 O2_4 168.3(2) . . ?
O3_5 Cu02 O2_4 90.1(2) 6_556 . ?
O2_4 Cu02 O2_4 89.6(3) 6_556 . ?
O3_5 Cu02 O2 94.7(3) . . ?
O3_5 Cu02 O2 94.7(3) 6_556 . ?
O2_4 Cu02 O2 96.9(3) 6_556 . ?
O2_4 Cu02 O2 96.9(3) . . ?
O3_5 Cu02 Cu01 83.95(15) . . ?
O3_5 Cu02 Cu01 83.95(15) 6_556 . ?
O2_4 Cu02 Cu01 84.40(14) 6_556 . ?
O2_4 Cu02 Cu01 84.40(14) . . ?
O2 Cu02 Cu01 178.1(3) . . ?
O1_5 Cu03 O4_2 168.3(2) 5_666 . ?
O1_5 Cu03 O4_1 89.5(2) 5_666 . ?
O4_2 Cu03 O4_1 88.7(2) . . ?
O1_5 Cu03 O4_7_$1 88.3(2) 5_666 5_666 ?
O4_2 Cu03 O4_7_$1 91.4(2) . 5_666 ?
O4_1 Cu03 O4_7_$1 169.8(2) . 5_666 ?
O1_5 Cu03 O1_9^a 94.9(2) 5_666 . ?
O4_2 Cu03 O1_9^a 96.8(2) . . ?
O4_1 Cu03 O1_9^a 94.3(2) . . ?
O4_7 Cu03 O1_9^a 95.9(2) 5_666 . ?
O1_5 Cu03 Cu04_$1 84.42(15) 5_666 5_666 ?
O4_2 Cu03 Cu04_$1 83.90(14) . 5_666 ?
O4_1 Cu03 Cu04_$1 84.77(15) . 5_666 ?
O4_7 Cu03 Cu04_$1 85.09(15) 5_666 5_666 ?
O1_9^a Cu03 Cu04_$1 178.82(16) . 5_666 ?
O2_5 Cu04 O3_2_$1 168.7(2) . 5_666 ?
O2_5 Cu04 O3_7 88.0(2) . . ?
O3_2 Cu04 O3_7 90.6(2) 5_666 . ?
O2_5 Cu04 O3_1_$1 90.0(2) . 5_666 ?
O3_2 Cu04 O3_1_$1 88.8(2) 5_666 5_666 ?
O3_7 Cu04 O3_1_$1 167.2(2) . 5_666 ?
O2_5 Cu04 O3 96.0(3) . . ?
O3_2 Cu04 O3 95.4(3) 5_666 . ?
O3_7 Cu04 O3 95.7(3) . . ?
O3_1 Cu04 O3 97.1(3) 5_666 . ?
O2_5 Cu04 Cu03_$1 84.53(16) . 5_666 ?
O3_2 Cu04 Cu03_$1 84.12(14) 5_666 5_666 ?
O3_7 Cu04 Cu03_$1 83.55(16) . 5_666 ?
O3_1 Cu04 Cu03_$1 83.68(14) 5_666 5_666 ?
O3 Cu04 Cu03_$1 179.1(2) . 5_666 ?
O4_4 Cu05 O1_2 170.92(19) . . ?
O4_4 Cu05 O1_6 88.3(2) . . ?
O1_2 Cu05 O1_6 89.9(2) . . ?
O4_4 Cu05 O4_3 88.8(2) . . ?
O1_2 Cu05 O4_3 90.9(2) . . ?
O1_6 Cu05 O4_3 166.9(2) . . ?
O4_4 Cu05 O5 95.2(2) . . ?
O1_2 Cu05 O5 93.8(2) . . ?
O1_6 Cu05 O5 96.4(2) . . ?
O4_3 Cu05 O5 96.5(2) . . ?
O4_4 Cu05 Cu07 85.16(13) . . ?
O1_2 Cu05 Cu07 85.78(14) . . ?
O1_6 Cu05 Cu07 82.54(14) . . ?
O4_3 Cu05 Cu07 84.52(14) . . ?
O5 Cu05 Cu07 178.88(18) . . ?
O2_3 Cu06 O2_3_$2 167.7(3) . 2_665 ?
O2_3 Cu06 O2_1_$2 90.2(2) . 2_665 ?
O2_3 Cu06 O2_1_$2 88.5(2) 2_665 2_665 ?
O2_3 Cu06 O2_1 88.5(2) . . ?
O2_3 Cu06 O2_1 90.2(2) 2_665 . ?
O2_1 Cu06 O2_1 167.8(3) 2_665 . ?
O2_3 Cu06 O6 96.13(15) . . ?
O2_3 Cu06 O6 96.13(15) 2_665 . ?
O2_1 Cu06 O6 96.09(15) 2_665 . ?
O2_1 Cu06 O6 96.09(15) . . ?
O2_3 Cu06 Cu08 83.87(15) . . ?
O2_3 Cu06 Cu08 83.87(15) 2_665 . ?
O2_1 Cu06 Cu08 83.91(15) 2_665 . ?
O2_1 Cu06 Cu08 83.91(15) . . ?
O6 Cu06 Cu08 180.0 . . ?
C3 O6 C3 135.2(9) 2_665 . ?
C3 O6 Cu06 112.4(4) 2_665 . ?
C3 O6 Cu06 112.4(4) . . ?
O2_6 Cu07 O3_3 169.5(2) . . ?
O2_6 Cu07 O3_4 88.1(2) . . ?
O3_3 Cu07 O3_4 89.9(2) . . ?
O2_6 Cu07 O2_2 89.8(2) . . ?
O3_3 Cu07 O2_2 89.7(2) . . ?
O3_4 Cu07 O2_2 165.85(18) . . ?
O2_6 Cu07 O4 94.2(3) . . ?
O3_3 Cu07 O4 96.2(3) . . ?
O3_4 Cu07 O4 97.1(3) . . ?
O2_2 Cu07 O4 97.0(3) . . ?
O2_6 Cu07 Cu05 85.40(15) . . ?
O3_3 Cu07 Cu05 84.12(14) . . ?
O3_4 Cu07 Cu05 83.34(13) . . ?
O2_2 Cu07 Cu05 82.56(13) . . ?
O4 Cu07 Cu05 179.4(3) . . ?
C4^a O7 Cu08 138.9(12) . . ?
O1_1 Cu08 O1_1_$2 166.9(3) . 2_665 ?
O1_1 Cu08 O1_3 88.2(2) . . ?
O1_1 Cu08 O1_3 90.5(2) 2_665 . ?
O1_1 Cu08 O1_3_$2 90.5(2) . 2_665 ?
O1_1 Cu08 O1_3_$2 88.2(2) 2_665 2_665 ?
O1_3 Cu08 O1_3_$2 168.7(3) . 2_665 ?
O1_1 Cu08 O7 96.57(16) . . ?
O1_1 Cu08 O7 96.56(16) 2_665 . ?
O1_3 Cu08 O7 95.64(15) . . ?
O1_3 Cu08 O7 95.64(15) 2_665 . ?
O1_1 Cu08 Cu06 83.43(16) . . ?
O1_1 Cu08 Cu06 83.44(16) 2_665 . ?
O1_3 Cu08 Cu06 84.36(15) . . ?
O1_3 Cu08 Cu06 84.36(15) 2_665 . ?
O7 Cu08 Cu06 180.0 . . ?
C1_1 O1_1 Cu08 123.7(5) . . ?
C9_1 N1_1 C4_1 128.2(7) . . ?
O1_1 C1_1 O2_1 126.4(6) . . ?
O1_1 C1_1 C2_1 117.8(6) . . ?
O2_1 C1_1 C2_1 115.8(6) . . ?
C1_1 O2_1 Cu06 122.5(5) . . ?
C7_1 C2_1 C3_1 119.8(6) . . ?
C7_1 C2_1 C1_1 120.9(5) . . ?
C3_1 C2_1 C1_1 119.2(5) . . ?
C8_1 O3_1 Cu04_$1 122.6(4) . 5_666 ?
C4_1 C3_1 C2_1 119.8(6) . . ?
C8_1 O4_1 Cu03 122.0(4) . . ?
C5_1 C4_1 C3_1 119.7(6) . . ?
C5_1 C4_1 N1_1 124.6(6) . . ?
C3_1 C4_1 N1_1 115.7(6) . . ?
C4_1 C5_1 C6_1 120.7(6) . . ?
C5_1 C6_1 C7_1 119.3(5) . . ?
C5_1 C6_1 C8_1 121.1(5) . . ?
C7_1 C6_1 C8_1 119.6(5) . . ?
C2_1 C7_1 C6_1 120.6(6) . . ?
O4_1 C8_1 O3_1 126.5(6) . . ?
O4_1 C8_1 C6_1 116.7(6) . . ?
O3_1 C8_1 C6_1 116.8(6) . . ?
O5_1 C9_1 N1_1 123.3(8) . . ?
O5_1 C9_1 C10_1 122.7(10) . . ?
N1_1 C9_1 C10_1 114.0(9) . . ?
C1_2 O1_2 Cu05 120.2(4) . . ?
C9_2 N1_2 C4_2 128.7(6) . . ?
O2_2 C1_2 O1_2 125.9(6) . . ?
O2_2 C1_2 C2_2 118.3(6) . . ?
O1_2 C1_2 C2_2 115.8(6) . . ?
C1_2 O2_2 Cu07 124.5(4) . . ?
C3_2 C2_2 C7_2 120.2(5) . . ?
C3_2 C2_2 C1_2 121.4(5) . . ?
C7_2 C2_2 C1_2 118.3(5) . . ?
C8_2 O3_2 Cu04_$1 123.6(4) . 5_666 ?
C2_2 C3_2 C4_2 120.3(5) . . ?
C8_2 O4_2 Cu03 122.6(4) . . ?
C5_2 C4_2 C3_2 119.2(5) . . ?
C5_2 C4_2 N1_2 117.2(6) . . ?
C3_2 C4_2 N1_2 123.5(5) . . ?
C4_2 C5_2 C6_2 120.2(6) . . ?
C7_2 C6_2 C5_2 120.2(5) . . ?
C7_2 C6_2 C8_2 120.9(5) . . ?
C5_2 C6_2 C8_2 119.0(5) . . ?
C6_2 C7_2 C2_2 119.9(5) . . ?
O3_2 C8_2 O4_2 125.3(5) . . ?
O3_2 C8_2 C6_2 116.6(5) . . ?
O4_2 C8_2 C6_2 117.9(5) . . ?
O5_2 C9_2 N1_2 122.5(7) . . ?
O5_2 C9_2 C10_2 122.8(6) . . ?
N1_2 C9_2 C10_2 114.5(7) . . ?
C1_3 O1_3 Cu08 122.0(5) . . ?
O2_3 C1_3 O1_3 126.7(6) . . ?
O2_3 C1_3 C2_3 115.9(6) . . ?
O1_3 C1_3 C2_3 117.3(6) . . ?
C1_3 O2_3 Cu06 122.9(4) . . ?
C3_3 C2_3 C7_3 120.3(6) . . ?
C3_3 C2_3 C1_3 121.0(6) . . ?
C7_3 C2_3 C1_3 118.7(5) . . ?
C8_3 O3_3 Cu07 123.2(4) . . ?
C2_3 C3_3 C4_3 120.1(6) . . ?
C8_3 O4_3 Cu05 120.3(5) . . ?
N1_3^b C4_3 C3_3 127.8(12) . . ?
C3_3 C4_3 N1_3^a 118.9(9) . . ?
N1_3^b C4_3 C5_3 112.6(11) . . ?
C3_3 C4_3 C5_3 119.2(6) . . ?
N1_3^a C4_3 C5_3 121.7(9) . . ?
C6_3 C5_3 C4_3 120.3(6) . . ?
C7_3 C6_3 C5_3 119.8(6) . . ?
C7_3 C6_3 C8_3 119.9(5) . . ?
C5_3 C6_3 C8_3 120.2(5) . . ?
C6_3 C7_3 C2_3 120.3(6) . . ?
O3_3 C8_3 O4_3 126.4(6) . . ?
O3_3 C8_3 C6_3 116.1(5) . . ?
O4_3 C8_3 C6_3 117.5(6) . . ?
C9_3^a N1_3^a C4_3 133.3(13) . . ?
O5_3^a C9_3^a N1_3^a 125.2(13) . . ?
O5_3^a C9_3^a C10_3^a 122.7(13) . . ?
N1_3^a C9_3^a C10_3^a 112.1(12) . . ?
C9_3^b N1_3^b C4_3 143.2(18) . . ?
O5_3^b C9_3^b N1_3^b 128.7(15) . . ?
O5_3^b C9_3^b C10_3^b 117.2(14) . . ?
N1_3^b C9_3^b C10_3^b 114.1(14) . . ?
C1_4 O1_4 Cu01 123.4(4) . . ?
C9_4 N1_4 C4_4 129.0(6) . . ?
O1_4 C1_4 O2_4 125.4(5) . . ?
O1_4 C1_4 C2_4 117.1(5) . . ?
O2_4 C1_4 C2_4 117.5(5) . . ?
C1_4 O2_4 Cu02 123.1(4) . . ?
C3_4 C2_4 C7_4 120.3(5) . . ?
C3_4 C2_4 C1_4 120.3(5) . . ?
C7_4 C2_4 C1_4 119.3(5) . . ?
C8_4 O3_4 Cu07 123.3(4) . . ?
C2_4 C3_4 C4_4 119.9(5) . . ?
C8_4 O4_4 Cu05 121.1(4) . . ?
C3_4 C4_4 C5_4 120.5(5) . . ?
C3_4 C4_4 N1_4 116.8(5) . . ?
C5_4 C4_4 N1_4 122.7(5) . . ?
C4_4 C5_4 C6_4 118.5(5) . . ?
C7_4 C6_4 C5_4 121.2(5) . . ?
C7_4 C6_4 C8_4 119.9(5) . . ?
C5_4 C6_4 C8_4 118.9(5) . . ?
C6_4 C7_4 C2_4 119.5(5) . . ?
O3_4 C8_4 O4_4 126.1(6) . . ?
O3_4 C8_4 C6_4 118.0(5) . . ?
O4_4 C8_4 C6_4 115.9(5) . . ?
O5_4 C9_4 N1_4 122.4(7) . . ?
O5_4 C9_4 C10_4 123.9(8) . . ?
N1_4 C9_4 C10_4 113.7(8) . . ?
C1_5 O1_5 Cu03_$1 121.4(4) . 5_666 ?
O2_5 C1_5 O1_5 126.8(5) . . ?
O2_5 C1_5 C2_5 115.5(6) . . ?
O1_5 C1_5 C2_5 117.7(6) . . ?
C1_5 O2_5 Cu04 122.4(4) . . ?
C7_5 C2_5 C3_5 120.1(5) . . ?
C7_5 C2_5 C1_5 121.0(5) . . ?
C3_5 C2_5 C1_5 118.9(5) . . ?
C8_5 O3_5 Cu02 123.1(4) . . ?
C4_5 C3_5 C2_5 120.1(5) . . ?
C8_5 O4_5 Cu01 121.0(4) . . ?
C5_5 C4_5 N1_5^a 118.6(9) . . ?
C5_5 C4_5 C3_5 119.7(6) . . ?
N1_5^a C4_5 C3_5 121.5(9) . . ?
C5_5 C4_5 N1_5^b 117.1(8) . . ?
C3_5 C4_5 N1_5^b 122.8(8) . . ?
C4_5 C5_5 C6_5 119.6(5) . . ?
C5_5 C6_5 C7_5 121.2(5) . . ?
C5_5 C6_5 C8_5 120.6(5) . . ?
C7_5 C6_5 C8_5 118.1(5) . . ?
C2_5 C7_5 C6_5 119.3(6) . . ?
O3_5 C8_5 O4_5 127.5(5) . . ?
O3_5 C8_5 C6_5 116.4(5) . . ?
O4_5 C8_5 C6_5 116.1(6) . . ?
C9_5^a N1_5^a C4_5 126.8(12) . . ?
O5_5^a C9_5^a N1_5^a 122.4(11) . . ?
O5_5^a C9_5^a C10_5^a 125.3(12) . . ?
N1_5^a C9_5^a C10_5^a 112.4(11) . . ?
C9_5^b N1_5^b C4_5 134.5(11) . . ?
O5_5^b C9_5^b N1_5^b 128.5(12) . . ?
O5_5^b C9_5^b C10_5^b 113.0(11) . . ?
N1_5^b C9_5^b C10_5^b 118.5(12) . . ?
O2_6 C1_6 O1_6 125.7(6) . . ?
O2_6 C1_6 C2_6 118.1(6) . . ?
O1_6 C1_6 C2_6 116.1(6) . . ?
C1_6 O1_6 Cu05 122.9(4) . . ?
C9_6 N1_6 C4_6 125.4(10) . . ?
C3_6 C2_6 C7_6 120.2(6) . . ?
C3_6 C2_6 C1_6 120.8(6) . . ?
C7_6 C2_6 C1_6 119.0(5) . . ?
C1_6 O2_6 Cu07 122.4(4) . . ?
C2_6 C3_6 C4_6 119.3(7) . . ?
C3_6 C4_6 C3_6 121.0(9) 6_556 . ?
C3_6 C4_6 N1_6 119.5(4) 6_556 . ?
C3_6 C4_6 N1_6 119.5(4) . . ?
C2_6 C7_6 C2_6_$3 120.0(8) . 6_556 ?
O5_6 C9_6 N1_6 118.4(12) . . ?
O5_6 C9_6 C10_6 120.8(13) . . ?
N1_6 C9_6 C10_6 120.8(12) . . ?
O3_7 C8_7 O4_7 126.9(6) . . ?
O3_7 C8_7 C6_7 117.5(6) . . ?
O4_7 C8_7 C6_7 115.6(6) . . ?
O5_7 C9_7 N1_7^a 128.0(13) . . ?
O5_7 C9_7 C10_7^a 118.9(12) . . ?
N1_7^a C9_7 C10_7^a 112.9(11) . . ?
C6_7 C7_7 C6_7_$3 119.2(8) . 6_556 ?
C5_7 C6_7 C7_7 120.1(6) . . ?
C5_7 C6_7 C8_7 120.5(5) . . ?
C7_7 C6_7 C8_7 119.2(6) . . ?
C6_7 C5_7 C4_7 121.1(6) . . ?
C5_7 C4_7 C5_7_$3 118.2(8) . 6_556 ?
C5_7 C4_7 N1_7^a 117.8(9) . . ?
C5_7 C4_7 N1_7^a 123.9(9) 6_556 . ?
C8_7 O4_7 Cu03_$1 121.0(4) . 5_666 ?
C8_7 O3_7 Cu04 122.5(4) . . ?
C9_7 N1_7^a C4_7 136.5(14) . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.142




# start Validation Reply Form
_vrf_THETM01_MOP_amide           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: These crystals are highly porous and contain a large potion of disordered solvent content, which impacted on the data quality. Despitee using a synchrotron X-ray source and measuring at 100K, better quality diffraction data could not be obtained. 
;
_vrf_PLAT084_MOP_amide           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: These crystals are highly porous and contain a large potion of disordered solvent content, which impacted on the data quality.
;
_vrf_PLAT430_MOP_amide           
;
PROBLEM: Short Inter D...A Contact  O5       ..O5_4     .       2.61 Ang.  
RESPONSE: This contact corresponds to a hydrogen bond between a coordinated water and a ligand (C=O moiety). Because of the data quality, the position of these hydrogen atoms could be well defined. 
;
# end Validation Reply Form

# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.002 -0.016 13918 2874 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

###END
