# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1969619'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.884 Why?
RESPONSE: The crystals were small required synchrotron radiation. Only a single omega sweep was able to be collected due to geometry constraints of the endstation
;
# Added during the CSD deposition process: Tuesday 03 December 2019 03:28 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C140 H104 Cu4 N8 O20'
_chemical_formula_weight         2472.47

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'

_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                   14.987(3)
_cell_length_b                   16.858(3)
_cell_length_c                   17.478(4)
_cell_angle_alpha                116.53(3)
_cell_angle_beta                 107.31(3)
_cell_angle_gamma                93.21(3)
_cell_volume                     3678.4(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16808
_cell_measurement_theta_min      0.68
_cell_measurement_theta_max      14.71

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_F_000             1276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.631
_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            46313
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.384
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.884
_reflns_number_total             12313
_reflns_number_gt                10438
_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)+(0.0827P)²+2.3319P] 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         12313
_refine_ls_number_parameters     781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.69738(2) 0.67513(2) -0.02620(2) 0.02528(9) Uani 1 1 d . . . . .
Cu02 Cu 0.82973(2) 0.74624(2) -0.06302(2) 0.02697(9) Uani 1 1 d . . . . .
O1_1 O 0.90415(12) 0.67802(14) -0.01248(12) 0.0369(4) Uani 1 1 d . . . . .
C1_1 C 0.88072(17) 0.64202(17) 0.03028(16) 0.0312(6) Uani 1 1 d . . . . .
N1_1 N 1.19592(16) 0.45306(17) 0.56192(16) 0.0447(6) Uani 1 1 d . . . . .
O2_1 O 0.79888(11) 0.63297(12) 0.03663(11) 0.0315(4) Uani 1 1 d . . . . .
C2_1 C 0.95684(17) 0.60854(18) 0.07812(17) 0.0332(6) Uani 1 1 d . . . . .
O3_1 O 0.38792(11) 0.27634(12) 0.09566(11) 0.0296(4) Uani 1 1 d . . . . .
C3_1 C 1.04827(19) 0.6227(2) 0.07617(18) 0.0375(6) Uani 1 1 d . . . . .
H3_1 H 1.061299 0.652061 0.045261 0.045 Uiso 1 1 calc R U . . .
O4_1 O 0.26962(12) 0.19553(13) 0.10426(12) 0.0346(4) Uani 1 1 d . . . . .
C5_1 C 1.1013(2) 0.5497(2) 0.1671(2) 0.0449(7) Uani 1 1 d . . . . .
H5_1 H 1.149839 0.529903 0.196559 0.054 Uiso 1 1 calc R U . . .
C6_1 C 1.00967(19) 0.53537(19) 0.17017(18) 0.0382(6) Uani 1 1 d . . . . .
C7_1 C 0.93753(18) 0.56523(18) 0.12503(17) 0.0343(6) Uani 1 1 d . . . . .
H7_1 H 0.876322 0.556148 0.126304 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.99361(19) 0.4926(2) 0.22125(18) 0.0398(6) Uani 1 1 d . . . . .
C9_1 C 0.98640(19) 0.4598(2) 0.26768(18) 0.0393(6) Uani 1 1 d . . . . .
C10_1 C 0.97396(19) 0.41993(18) 0.32253(17) 0.0351(6) Uani 1 1 d . . . . .
C11_1 C 0.88302(19) 0.37218(19) 0.30160(17) 0.0375(6) Uani 1 1 d . . . . .
H11_1 H 0.831786 0.366404 0.252279 0.045 Uiso 1 1 calc R U . . .
C12_1 C 0.86792(18) 0.33323(18) 0.35322(17) 0.0350(6) Uani 1 1 d . . . . .
C13_1 C 0.94561(18) 0.34248(18) 0.42753(17) 0.0361(6) Uani 1 1 d . . . . .
H13_1 H 0.936468 0.316527 0.462471 0.043 Uiso 1 1 calc R U . . .
C14_1 C 1.03604(18) 0.39012(18) 0.44929(17) 0.0349(6) Uani 1 1 d . . . . .
C15_1 C 1.04989(18) 0.42922(19) 0.39727(17) 0.0365(6) Uani 1 1 d . . . . .
H15_1 H 1.110399 0.461844 0.412575 0.044 Uiso 1 1 calc R U . . .
C16_1 C 1.11440(19) 0.4008(2) 0.53076(18) 0.0397(6) Uani 1 1 d . . . . .
H16_1 H 1.103825 0.368518 0.559855 0.048 Uiso 1 1 calc R U . . .
C18_1 C 1.2385(2) 0.4593(2) 0.7137(2) 0.0507(8) Uani 1 1 d . . . . .
H18_1 H 1.174577 0.437549 0.701365 0.061 Uiso 1 1 calc R U . . .
C17_1 C 1.2639(2) 0.4689(2) 0.6475(2) 0.0455(7) Uani 1 1 d . . . . .
C19_1 C 1.3068(2) 0.4817(3) 0.7974(2) 0.0572(9) Uani 1 1 d . . . . .
H19_1 H 1.289017 0.474411 0.840945 0.069 Uiso 1 1 calc R U . . .
C20_1 C 1.4024(2) 0.5152(2) 0.8165(2) 0.0574(9) Uani 1 1 d . . . . .
H20_1 H 1.448661 0.531524 0.873199 0.069 Uiso 1 1 calc R U . . .
C21_1 C 1.4277(2) 0.5237(2) 0.7513(2) 0.0527(8) Uani 1 1 d . . . . .
H21_1 H 1.491803 0.545344 0.764323 0.063 Uiso 1 1 calc R U . . .
C22_1 C 1.3610(2) 0.5013(2) 0.6663(2) 0.0495(8) Uani 1 1 d . . . . .
C23_1 C 1.3930(3) 0.5150(3) 0.5987(3) 0.0733(11) Uani 1 1 d . . . . .
H23A_1 H 1.364803 0.461937 0.539342 0.110 Uiso 1 1 calc R U . . .
H23B_1 H 1.461579 0.524868 0.618027 0.110 Uiso 1 1 calc R U . . .
H23C_1 H 1.373166 0.566858 0.595296 0.110 Uiso 1 1 calc R U . . .
C24_1 C 0.77279(19) 0.2859(2) 0.32882(18) 0.0388(6) Uani 1 1 d . . . . .
C25_1 C 0.69142(18) 0.24833(19) 0.30158(18) 0.0368(6) Uani 1 1 d . . . . .
C26_1 C 0.59144(17) 0.20494(18) 0.26475(16) 0.0320(6) Uani 1 1 d . . . . .
C27_1 C 0.55977(19) 0.13588(19) 0.27926(17) 0.0368(6) Uani 1 1 d . . . . .
H27_1 H 0.603401 0.117318 0.314738 0.044 Uiso 1 1 calc R U . . .
C28_1 C 0.4625(2) 0.0940(2) 0.24080(19) 0.0403(6) Uani 1 1 d . . . . .
H28_1 H 0.441445 0.046815 0.249572 0.048 Uiso 1 1 calc R U . . .
C29_1 C 0.39771(19) 0.12312(19) 0.18962(17) 0.0359(6) Uani 1 1 d . . . . .
H29_1 H 0.332799 0.096231 0.165305 0.043 Uiso 1 1 calc R U . . .
C30_1 C 0.42806(17) 0.19144(17) 0.17418(16) 0.0286(5) Uani 1 1 d . . . . .
C31_1 C 0.52551(17) 0.23249(18) 0.21110(16) 0.0301(5) Uani 1 1 d . . . . .
H31_1 H 0.546476 0.277959 0.200050 0.036 Uiso 1 1 calc R U . . .
C32_1 C 0.35692(17) 0.22391(17) 0.12036(16) 0.0305(6) Uani 1 1 d . . . . .
C4_1 C 1.12022(19) 0.5927(2) 0.1209(2) 0.0456(7) Uani 1 1 d . . . . .
H4_1 H 1.181383 0.601803 0.119528 0.055 Uiso 1 1 calc R U . . .
O1_2 O 0.86927(12) 0.84924(13) 0.06047(12) 0.0378(4) Uani 1 1 d . . . . .
C1_2 C 0.81805(17) 0.85673(18) 0.10770(16) 0.0323(6) Uani 1 1 d . . . . .
N1_2 N 0.61443(17) 1.11364(17) 0.77515(15) 0.0414(5) Uani 1 1 d . . . . .
O2_2 O 0.74484(11) 0.79812(12) 0.08532(11) 0.0316(4) Uani 1 1 d . . . . .
C2_2 C 0.84572(19) 0.94170(19) 0.19775(18) 0.0391(6) Uani 1 1 d . . . . .
O3_2 O 0.32442(11) 0.43523(12) 0.14498(11) 0.0287(4) Uani 1 1 d . . . . .
C3_2 C 0.9219(2) 1.0114(2) 0.2244(2) 0.0637(11) Uani 1 1 d . . . . .
H3_2 H 0.955670 1.005194 0.185985 0.076 Uiso 1 1 calc R U . . .
O4_2 O 0.22867(12) 0.36238(12) 0.18243(11) 0.0321(4) Uani 1 1 d . . . . .
C5_2 C 0.8982(3) 1.0999(2) 0.3659(2) 0.0675(11) Uani 1 1 d . . . . .
H5_2 H 0.916037 1.152765 0.422075 0.081 Uiso 1 1 calc R U . . .
C6_2 C 0.8218(2) 1.0311(2) 0.3402(2) 0.0446(7) Uani 1 1 d . . . . .
C7_2 C 0.79672(19) 0.95225(19) 0.25594(18) 0.0379(6) Uani 1 1 d . . . . .
H7_2 H 0.746019 0.905912 0.238636 0.045 Uiso 1 1 calc R U . . .
C8_2 C 0.7705(2) 1.0364(2) 0.39913(19) 0.0443(7) Uani 1 1 d . . . . .
C9_2 C 0.7271(2) 1.0336(2) 0.44496(19) 0.0444(7) Uani 1 1 d . . . . .
C10_2 C 0.6750(2) 1.0172(2) 0.49561(18) 0.0420(7) Uani 1 1 d . . . . .
C11_2 C 0.6157(2) 0.9325(2) 0.45639(19) 0.0435(7) Uani 1 1 d . . . . .
H11_2 H 0.608467 0.888721 0.397356 0.052 Uiso 1 1 calc R U . . .
C12_2 C 0.5668(2) 0.9117(2) 0.50386(19) 0.0434(7) Uani 1 1 d . . . . .
C13_2 C 0.5777(2) 0.9786(2) 0.59183(19) 0.0443(7) Uani 1 1 d . . . . .
H13_2 H 0.544500 0.966143 0.623886 0.053 Uiso 1 1 calc R U . . .
C14_2 C 0.6373(2) 1.0635(2) 0.63229(18) 0.0418(7) Uani 1 1 d . . . . .
C15_2 C 0.6854(2) 1.0836(2) 0.58414(19) 0.0441(7) Uani 1 1 d . . . . .
H15_2 H 0.724316 1.140924 0.610592 0.053 Uiso 1 1 calc R U . . .
C16_2 C 0.6533(2) 1.1312(2) 0.72731(19) 0.0465(7) Uani 1 1 d . . . . .
H16_2 H 0.692780 1.188072 0.753076 0.056 Uiso 1 1 calc R U . . .
C17_2 C 0.6388(2) 1.1775(2) 0.86959(19) 0.0426(7) Uani 1 1 d . . . . .
C18_2 C 0.7320(2) 1.2270(2) 0.9258(2) 0.0574(9) Uani 1 1 d . . . . .
H18_2 H 0.779986 1.221391 0.901222 0.069 Uiso 1 1 calc R U . . .
C19_2 C 0.7533(3) 1.2849(3) 1.0184(2) 0.0678(11) Uani 1 1 d . . . . .
H19_2 H 0.815564 1.318143 1.055979 0.081 Uiso 1 1 calc R U . . .
C20_2 C 0.6827(3) 1.2932(3) 1.0549(2) 0.0610(10) Uani 1 1 d . . . . .
H20_2 H 0.697190 1.332597 1.116938 0.073 Uiso 1 1 calc R U . . .
C21_2 C 0.5885(2) 1.2423(2) 0.9986(2) 0.0513(8) Uani 1 1 d . . . . .
H21_2 H 0.541063 1.248053 1.023824 0.062 Uiso 1 1 calc R U . . .
C22_2 C 0.5659(2) 1.1840(2) 0.9065(2) 0.0450(7) Uani 1 1 d . . . . .
C23_2 C 0.4654(2) 1.1303(2) 0.8466(2) 0.0558(8) Uani 1 1 d . . . . .
H23A_2 H 0.445051 1.138283 0.793488 0.084 Uiso 1 1 calc R U . . .
H23B_2 H 0.423538 1.151127 0.880282 0.084 Uiso 1 1 calc R U . . .
H23C_2 H 0.463089 1.067058 0.827802 0.084 Uiso 1 1 calc R U . . .
C24_2 C 0.5065(2) 0.8239(2) 0.46393(19) 0.0457(7) Uani 1 1 d . . . . .
C25_2 C 0.4566(2) 0.7508(2) 0.43335(18) 0.0432(7) Uani 1 1 d . . . . .
C26_2 C 0.39453(19) 0.66705(19) 0.40426(18) 0.0380(6) Uani 1 1 d . . . . .
C27_2 C 0.3523(2) 0.6614(2) 0.46336(19) 0.0485(8) Uani 1 1 d . . . . .
H27_2 H 0.366054 0.711243 0.521063 0.058 Uiso 1 1 calc R U . . .
C28_2 C 0.2900(2) 0.5823(2) 0.4368(2) 0.0488(8) Uani 1 1 d . . . . .
H28_2 H 0.261113 0.579646 0.476103 0.059 Uiso 1 1 calc R U . . .
C29_2 C 0.27065(19) 0.5075(2) 0.35225(17) 0.0376(6) Uani 1 1 d . . . . .
H29_2 H 0.229484 0.454195 0.335040 0.045 Uiso 1 1 calc R U . . .
C30_2 C 0.31268(16) 0.51154(17) 0.29237(16) 0.0286(5) Uani 1 1 d . . . . .
C31_2 C 0.37421(17) 0.59069(18) 0.31847(17) 0.0318(6) Uani 1 1 d . . . . .
H31_2 H 0.402414 0.593272 0.278656 0.038 Uiso 1 1 calc R U . . .
C32_2 C 0.28702(15) 0.42989(17) 0.19893(15) 0.0273(5) Uani 1 1 d . . . . .
C4_2 C 0.9472(3) 1.0897(3) 0.3080(3) 0.0833(15) Uani 1 1 d . . . . .
H4_2 H 0.998021 1.135934 0.325252 0.100 Uiso 1 1 calc R U . . .
O1_3 O 0.59118(12) 0.63304(12) 0.01827(11) 0.0319(4) Uani 1 1 d . . . . .
N1_3 N 0.54030(17) 0.65467(17) 0.13552(15) 0.0419(6) Uani 1 1 d . . . . .
C2_3 C 0.5607(3) 0.7019(3) 0.2343(2) 0.0588(9) Uani 1 1 d . . . . .
H2A_3 H 0.514952 0.738742 0.247285 0.088 Uiso 1 1 calc R U . . .
H2B_3 H 0.624109 0.739868 0.265757 0.088 Uiso 1 1 calc R U . . .
H2C_3 H 0.556432 0.658087 0.254778 0.088 Uiso 1 1 calc R U . . .
C3_3 C 0.4439(2) 0.5970(2) 0.0769(2) 0.0446(7) Uani 1 1 d . . . . .
H3A_3 H 0.439710 0.565989 0.014249 0.067 Uiso 1 1 calc R U . . .
H3B_3 H 0.397351 0.634013 0.082709 0.067 Uiso 1 1 calc R U . . .
H3C_3 H 0.431598 0.553112 0.095570 0.067 Uiso 1 1 calc R U . . .
C1_3 C 0.60422(19) 0.66704(19) 0.10128(18) 0.0363(6) Uani 1 1 d . . . . .
H1_3 H 0.663928 0.704284 0.142746 0.044 Uiso 1 1 calc R U . . .
O1_4 O 0.94060(12) 0.79493(14) -0.09393(12) 0.0387(4) Uani 1 1 d . . . . .
N1_4 N 1.08267(18) 0.88580(19) -0.05007(19) 0.0543(7) Uani 1 1 d . . . . .
C2_4 C 1.0993(3) 0.8277(3) -0.1325(3) 0.0687(11) Uani 1 1 d . . . . .
H2A_4 H 1.049529 0.773261 -0.168898 0.103 Uiso 1 1 calc R U . . .
H2B_4 H 1.160217 0.812103 -0.116549 0.103 Uiso 1 1 calc R U . . .
H2C_4 H 1.099103 0.858921 -0.166889 0.103 Uiso 1 1 calc R U . . .
C3_4 C 1.1568(3) 0.9669(3) 0.0196(3) 0.0941(16) Uani 1 1 d . . . . .
H3A_4 H 1.162938 1.007483 -0.004251 0.141 Uiso 1 1 calc R U . . .
H3B_4 H 1.216744 0.949921 0.036348 0.141 Uiso 1 1 calc R U . . .
H3C_4 H 1.139569 0.996760 0.072754 0.141 Uiso 1 1 calc R U . . .
C1_4 C 1.0051(2) 0.8626(2) -0.0368(2) 0.0472(7) Uani 1 1 d . . . . .
H1_4 H 0.998912 0.899599 0.018975 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O2_1 1.9619(17) . ?
Cu01 O3_1_$1 1.9640(17) 2_665 ?
Cu01 O3_2_$1 1.9889(19) 2_665 ?
Cu01 O2_2 2.001(2) . ?
Cu01 O1_3 2.1780(19) . ?
Cu01 Cu02 2.6398(8) . ?
Cu02 O4_2_$1 1.948(2) 2_665 ?
Cu02 O1_2 1.949(2) . ?
Cu02 O1_1 1.9524(19) . ?
Cu02 O4_1_$1 1.9640(18) 2_665 ?
Cu02 O1_4 2.122(2) . ?
O1_1 C1_1 1.260(3) . ?
C1_1 O2_1 1.271(3) . ?
C1_1 C2_1 1.498(3) . ?
N1_1 C16_1 1.273(4) . ?
N1_1 C17_1 1.432(3) . ?
C2_1 C3_1 1.391(4) . ?
C2_1 C7_1 1.393(4) . ?
O3_1 C32_1 1.264(3) . ?
C3_1 C4_1 1.394(4) . ?
C3_1 H3_1 0.9300 . ?
O4_1 C32_1 1.269(3) . ?
C5_1 C4_1 1.376(4) . ?
C5_1 C6_1 1.402(4) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.397(3) . ?
C6_1 C8_1 1.434(4) . ?
C7_1 H7_1 0.9300 . ?
C8_1 C9_1 1.194(4) . ?
C9_1 C10_1 1.440(4) . ?
C10_1 C15_1 1.392(3) . ?
C10_1 C11_1 1.399(4) . ?
C11_1 C12_1 1.389(4) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.402(3) . ?
C12_1 C24_1 1.435(4) . ?
C13_1 C14_1 1.387(4) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.391(4) . ?
C14_1 C16_1 1.480(3) . ?
C15_1 H15_1 0.9300 . ?
C16_1 H16_1 0.9300 . ?
C18_1 C19_1 1.380(4) . ?
C18_1 C17_1 1.390(5) . ?
C18_1 H18_1 0.9300 . ?
C17_1 C22_1 1.411(4) . ?
C19_1 C20_1 1.394(5) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.363(5) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.386(4) . ?
C21_1 H21_1 0.9300 . ?
C22_1 C23_1 1.500(5) . ?
C23_1 H23A_1 0.9600 . ?
C23_1 H23B_1 0.9600 . ?
C23_1 H23C_1 0.9600 . ?
C24_1 C25_1 1.189(4) . ?
C25_1 C26_1 1.441(4) . ?
C26_1 C27_1 1.385(4) . ?
C26_1 C31_1 1.400(3) . ?
C27_1 C28_1 1.398(4) . ?
C27_1 H27_1 0.9300 . ?
C28_1 C29_1 1.383(4) . ?
C28_1 H28_1 0.9300 . ?
C29_1 C30_1 1.378(4) . ?
C29_1 H29_1 0.9300 . ?
C30_1 C31_1 1.398(3) . ?
C30_1 C32_1 1.500(3) . ?
C31_1 H31_1 0.9300 . ?
C4_1 H4_1 0.9300 . ?
O1_2 C1_2 1.258(3) . ?
C1_2 O2_2 1.269(3) . ?
C1_2 C2_2 1.494(4) . ?
N1_2 C16_2 1.272(4) . ?
N1_2 C17_2 1.423(4) . ?
C2_2 C7_2 1.379(4) . ?
C2_2 C3_2 1.394(4) . ?
O3_2 C32_2 1.263(3) . ?
C3_2 C4_2 1.382(5) . ?
C3_2 H3_2 0.9300 . ?
O4_2 C32_2 1.260(3) . ?
C5_2 C4_2 1.377(5) . ?
C5_2 C6_2 1.392(4) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.393(4) . ?
C6_2 C8_2 1.435(4) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C9_2 1.187(4) . ?
C9_2 C10_2 1.441(4) . ?
C10_2 C11_2 1.385(4) . ?
C10_2 C15_2 1.401(4) . ?
C11_2 C12_2 1.394(4) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.394(4) . ?
C12_2 C24_2 1.430(4) . ?
C13_2 C14_2 1.387(4) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.389(4) . ?
C14_2 C16_2 1.468(4) . ?
C15_2 H15_2 0.9300 . ?
C16_2 H16_2 0.9300 . ?
C17_2 C18_2 1.390(4) . ?
C17_2 C22_2 1.411(4) . ?
C18_2 C19_2 1.387(5) . ?
C18_2 H18_2 0.9300 . ?
C19_2 C20_2 1.371(6) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.408(5) . ?
C20_2 H20_2 0.9300 . ?
C21_2 C22_2 1.378(4) . ?
C21_2 H21_2 0.9300 . ?
C22_2 C23_2 1.499(4) . ?
C23_2 H23A_2 0.9600 . ?
C23_2 H23B_2 0.9600 . ?
C23_2 H23C_2 0.9600 . ?
C24_2 C25_2 1.197(4) . ?
C25_2 C26_2 1.431(4) . ?
C26_2 C27_2 1.396(4) . ?
C26_2 C31_2 1.399(4) . ?
C27_2 C28_2 1.384(4) . ?
C27_2 H27_2 0.9300 . ?
C28_2 C29_2 1.377(4) . ?
C28_2 H28_2 0.9300 . ?
C29_2 C30_2 1.396(4) . ?
C29_2 H29_2 0.9300 . ?
C30_2 C31_2 1.381(4) . ?
C30_2 C32_2 1.506(3) . ?
C31_2 H31_2 0.9300 . ?
C4_2 H4_2 0.9300 . ?
O1_3 C1_3 1.244(3) . ?
N1_3 C1_3 1.323(4) . ?
N1_3 C2_3 1.463(4) . ?
N1_3 C3_3 1.468(4) . ?
C2_3 H2A_3 0.9600 . ?
C2_3 H2B_3 0.9600 . ?
C2_3 H2C_3 0.9600 . ?
C3_3 H3A_3 0.9600 . ?
C3_3 H3B_3 0.9600 . ?
C3_3 H3C_3 0.9600 . ?
C1_3 H1_3 0.9300 . ?
O1_4 C1_4 1.232(3) . ?
N1_4 C1_4 1.322(4) . ?
N1_4 C2_4 1.441(4) . ?
N1_4 C3_4 1.458(4) . ?
C2_4 H2A_4 0.9600 . ?
C2_4 H2B_4 0.9600 . ?
C2_4 H2C_4 0.9600 . ?
C3_4 H3A_4 0.9600 . ?
C3_4 H3B_4 0.9600 . ?
C3_4 H3C_4 0.9600 . ?
C1_4 H1_4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2_1 Cu01 O3_1_$1 170.36(7) . 2_665 ?
O2_1 Cu01 O3_2_$1 90.13(8) . 2_665 ?
O3_1 Cu01 O3_2_$1 87.95(8) 2_665 2_665 ?
O2_1 Cu01 O2_2 88.72(8) . . ?
O3_1 Cu01 O2_2 90.77(8) 2_665 . ?
O3_2 Cu01 O2_2 165.51(7) 2_665 . ?
O2_1 Cu01 O1_3 94.07(7) . . ?
O3_1 Cu01 O1_3 95.57(7) 2_665 . ?
O3_2 Cu01 O1_3 101.62(8) 2_665 . ?
O2_2 Cu01 O1_3 92.87(8) . . ?
O2_1 Cu01 Cu02 86.83(6) . . ?
O3_1 Cu01 Cu02 83.60(6) 2_665 . ?
O3_2 Cu01 Cu02 85.34(6) 2_665 . ?
O2_2 Cu01 Cu02 80.17(6) . . ?
O1_3 Cu01 Cu02 172.97(5) . . ?
O4_2 Cu02 O1_2 170.28(7) 2_665 . ?
O4_2 Cu02 O1_1 91.24(8) 2_665 . ?
O1_2 Cu02 O1_1 89.22(9) . . ?
O4_2 Cu02 O4_1_$1 88.22(8) 2_665 2_665 ?
O1_2 Cu02 O4_1_$1 88.88(9) . 2_665 ?
O1_1 Cu02 O4_1_$1 165.40(8) . 2_665 ?
O4_2 Cu02 O1_4 95.62(8) 2_665 . ?
O1_2 Cu02 O1_4 94.01(8) . . ?
O1_1 Cu02 O1_4 95.14(8) . . ?
O4_1 Cu02 O1_4 99.44(8) 2_665 . ?
O4_2 Cu02 Cu01 82.51(6) 2_665 . ?
O1_2 Cu02 Cu01 87.98(7) . . ?
O1_1 Cu02 Cu01 81.15(6) . . ?
O4_1 Cu02 Cu01 84.32(6) 2_665 . ?
O1_4 Cu02 Cu01 175.77(6) . . ?
C1_1 O1_1 Cu02 126.10(16) . . ?
O1_1 C1_1 O2_1 125.4(2) . . ?
O1_1 C1_1 C2_1 116.5(2) . . ?
O2_1 C1_1 C2_1 118.1(2) . . ?
C16_1 N1_1 C17_1 118.2(3) . . ?
C1_1 O2_1 Cu01 119.05(17) . . ?
C3_1 C2_1 C7_1 120.2(2) . . ?
C3_1 C2_1 C1_1 118.7(2) . . ?
C7_1 C2_1 C1_1 121.1(2) . . ?
C32_1 O3_1 Cu01_$1 122.56(15) . 2_665 ?
C2_1 C3_1 C4_1 119.5(3) . . ?
C2_1 C3_1 H3_1 120.2 . . ?
C4_1 C3_1 H3_1 120.2 . . ?
C32_1 O4_1 Cu02_$1 120.83(17) . 2_665 ?
C4_1 C5_1 C6_1 120.8(2) . . ?
C4_1 C5_1 H5_1 119.6 . . ?
C6_1 C5_1 H5_1 119.6 . . ?
C7_1 C6_1 C5_1 118.7(3) . . ?
C7_1 C6_1 C8_1 122.2(3) . . ?
C5_1 C6_1 C8_1 119.1(2) . . ?
C2_1 C7_1 C6_1 120.3(2) . . ?
C2_1 C7_1 H7_1 119.8 . . ?
C6_1 C7_1 H7_1 119.8 . . ?
C9_1 C8_1 C6_1 175.6(3) . . ?
C8_1 C9_1 C10_1 177.9(3) . . ?
C15_1 C10_1 C11_1 118.9(3) . . ?
C15_1 C10_1 C9_1 121.7(3) . . ?
C11_1 C10_1 C9_1 119.4(2) . . ?
C12_1 C11_1 C10_1 121.1(2) . . ?
C12_1 C11_1 H11_1 119.4 . . ?
C10_1 C11_1 H11_1 119.4 . . ?
C11_1 C12_1 C13_1 119.0(2) . . ?
C11_1 C12_1 C24_1 118.5(2) . . ?
C13_1 C12_1 C24_1 122.6(3) . . ?
C14_1 C13_1 C12_1 120.4(3) . . ?
C14_1 C13_1 H13_1 119.8 . . ?
C12_1 C13_1 H13_1 119.8 . . ?
C13_1 C14_1 C15_1 119.9(2) . . ?
C13_1 C14_1 C16_1 117.9(3) . . ?
C15_1 C14_1 C16_1 122.1(2) . . ?
C14_1 C15_1 C10_1 120.6(2) . . ?
C14_1 C15_1 H15_1 119.7 . . ?
C10_1 C15_1 H15_1 119.7 . . ?
N1_1 C16_1 C14_1 121.5(3) . . ?
N1_1 C16_1 H16_1 119.2 . . ?
C14_1 C16_1 H16_1 119.2 . . ?
C19_1 C18_1 C17_1 120.9(3) . . ?
C19_1 C18_1 H18_1 119.6 . . ?
C17_1 C18_1 H18_1 119.6 . . ?
C18_1 C17_1 C22_1 119.3(3) . . ?
C18_1 C17_1 N1_1 123.6(3) . . ?
C22_1 C17_1 N1_1 116.9(3) . . ?
C18_1 C19_1 C20_1 119.8(3) . . ?
C18_1 C19_1 H19_1 120.1 . . ?
C20_1 C19_1 H19_1 120.1 . . ?
C21_1 C20_1 C19_1 119.5(3) . . ?
C21_1 C20_1 H20_1 120.3 . . ?
C19_1 C20_1 H20_1 120.3 . . ?
C20_1 C21_1 C22_1 122.2(3) . . ?
C20_1 C21_1 H21_1 118.9 . . ?
C22_1 C21_1 H21_1 118.9 . . ?
C21_1 C22_1 C17_1 118.3(3) . . ?
C21_1 C22_1 C23_1 119.6(3) . . ?
C17_1 C22_1 C23_1 122.0(3) . . ?
C22_1 C23_1 H23A_1 109.5 . . ?
C22_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C22_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C25_1 C24_1 C12_1 173.6(3) . . ?
C24_1 C25_1 C26_1 176.5(3) . . ?
C27_1 C26_1 C31_1 119.7(2) . . ?
C27_1 C26_1 C25_1 121.8(2) . . ?
C31_1 C26_1 C25_1 118.5(2) . . ?
C26_1 C27_1 C28_1 120.3(2) . . ?
C26_1 C27_1 H27_1 119.9 . . ?
C28_1 C27_1 H27_1 119.9 . . ?
C29_1 C28_1 C27_1 119.6(3) . . ?
C29_1 C28_1 H28_1 120.2 . . ?
C27_1 C28_1 H28_1 120.2 . . ?
C30_1 C29_1 C28_1 120.9(2) . . ?
C30_1 C29_1 H29_1 119.6 . . ?
C28_1 C29_1 H29_1 119.6 . . ?
C29_1 C30_1 C31_1 119.8(2) . . ?
C29_1 C30_1 C32_1 120.4(2) . . ?
C31_1 C30_1 C32_1 119.8(2) . . ?
C30_1 C31_1 C26_1 119.8(2) . . ?
C30_1 C31_1 H31_1 120.1 . . ?
C26_1 C31_1 H31_1 120.1 . . ?
O3_1 C32_1 O4_1 126.0(2) . . ?
O3_1 C32_1 C30_1 118.5(2) . . ?
O4_1 C32_1 C30_1 115.6(2) . . ?
C5_1 C4_1 C3_1 120.4(3) . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C1_2 O1_2 Cu02 119.36(16) . . ?
O1_2 C1_2 O2_2 125.5(2) . . ?
O1_2 C1_2 C2_2 117.3(2) . . ?
O2_2 C1_2 C2_2 117.2(2) . . ?
C16_2 N1_2 C17_2 119.9(3) . . ?
C1_2 O2_2 Cu01 125.72(16) . . ?
C7_2 C2_2 C3_2 119.0(3) . . ?
C7_2 C2_2 C1_2 120.6(2) . . ?
C3_2 C2_2 C1_2 120.4(3) . . ?
C32_2 O3_2 Cu01_$1 119.09(16) . 2_665 ?
C4_2 C3_2 C2_2 120.1(3) . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C32_2 O4_2 Cu02_$1 124.50(16) . 2_665 ?
C4_2 C5_2 C6_2 119.9(3) . . ?
C4_2 C5_2 H5_2 120.1 . . ?
C6_2 C5_2 H5_2 120.1 . . ?
C5_2 C6_2 C7_2 119.1(3) . . ?
C5_2 C6_2 C8_2 122.3(3) . . ?
C7_2 C6_2 C8_2 118.5(3) . . ?
C2_2 C7_2 C6_2 121.2(3) . . ?
C2_2 C7_2 H7_2 119.4 . . ?
C6_2 C7_2 H7_2 119.4 . . ?
C9_2 C8_2 C6_2 174.8(3) . . ?
C8_2 C9_2 C10_2 172.1(3) . . ?
C11_2 C10_2 C15_2 119.6(3) . . ?
C11_2 C10_2 C9_2 118.8(3) . . ?
C15_2 C10_2 C9_2 121.6(3) . . ?
C10_2 C11_2 C12_2 121.2(3) . . ?
C10_2 C11_2 H11_2 119.4 . . ?
C12_2 C11_2 H11_2 119.4 . . ?
C11_2 C12_2 C13_2 118.5(3) . . ?
C11_2 C12_2 C24_2 121.2(3) . . ?
C13_2 C12_2 C24_2 120.3(3) . . ?
C14_2 C13_2 C12_2 121.0(3) . . ?
C14_2 C13_2 H13_2 119.5 . . ?
C12_2 C13_2 H13_2 119.5 . . ?
C13_2 C14_2 C15_2 120.0(3) . . ?
C13_2 C14_2 C16_2 120.4(3) . . ?
C15_2 C14_2 C16_2 119.6(3) . . ?
C14_2 C15_2 C10_2 119.7(3) . . ?
C14_2 C15_2 H15_2 120.1 . . ?
C10_2 C15_2 H15_2 120.1 . . ?
N1_2 C16_2 C14_2 121.5(3) . . ?
N1_2 C16_2 H16_2 119.3 . . ?
C14_2 C16_2 H16_2 119.3 . . ?
C18_2 C17_2 C22_2 120.5(3) . . ?
C18_2 C17_2 N1_2 122.0(3) . . ?
C22_2 C17_2 N1_2 117.3(3) . . ?
C19_2 C18_2 C17_2 119.9(3) . . ?
C19_2 C18_2 H18_2 120.1 . . ?
C17_2 C18_2 H18_2 120.1 . . ?
C20_2 C19_2 C18_2 120.2(3) . . ?
C20_2 C19_2 H19_2 119.9 . . ?
C18_2 C19_2 H19_2 119.9 . . ?
C19_2 C20_2 C21_2 120.2(3) . . ?
C19_2 C20_2 H20_2 119.9 . . ?
C21_2 C20_2 H20_2 119.9 . . ?
C22_2 C21_2 C20_2 120.6(3) . . ?
C22_2 C21_2 H21_2 119.7 . . ?
C20_2 C21_2 H21_2 119.7 . . ?
C21_2 C22_2 C17_2 118.6(3) . . ?
C21_2 C22_2 C23_2 120.4(3) . . ?
C17_2 C22_2 C23_2 121.0(3) . . ?
C22_2 C23_2 H23A_2 109.5 . . ?
C22_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C22_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C25_2 C24_2 C12_2 177.8(3) . . ?
C24_2 C25_2 C26_2 174.6(3) . . ?
C27_2 C26_2 C31_2 118.8(3) . . ?
C27_2 C26_2 C25_2 118.8(3) . . ?
C31_2 C26_2 C25_2 122.4(3) . . ?
C28_2 C27_2 C26_2 120.5(3) . . ?
C28_2 C27_2 H27_2 119.8 . . ?
C26_2 C27_2 H27_2 119.8 . . ?
C29_2 C28_2 C27_2 120.2(3) . . ?
C29_2 C28_2 H28_2 119.9 . . ?
C27_2 C28_2 H28_2 119.9 . . ?
C28_2 C29_2 C30_2 120.1(3) . . ?
C28_2 C29_2 H29_2 119.9 . . ?
C30_2 C29_2 H29_2 119.9 . . ?
C31_2 C30_2 C29_2 119.7(2) . . ?
C31_2 C30_2 C32_2 121.4(2) . . ?
C29_2 C30_2 C32_2 118.9(2) . . ?
C30_2 C31_2 C26_2 120.6(3) . . ?
C30_2 C31_2 H31_2 119.7 . . ?
C26_2 C31_2 H31_2 119.7 . . ?
O4_2 C32_2 O3_2 126.4(2) . . ?
O4_2 C32_2 C30_2 115.5(2) . . ?
O3_2 C32_2 C30_2 118.1(2) . . ?
C5_2 C4_2 C3_2 120.7(3) . . ?
C5_2 C4_2 H4_2 119.6 . . ?
C3_2 C4_2 H4_2 119.6 . . ?
C1_3 O1_3 Cu01 120.42(17) . . ?
C1_3 N1_3 C2_3 121.4(3) . . ?
C1_3 N1_3 C3_3 122.2(2) . . ?
C2_3 N1_3 C3_3 116.4(3) . . ?
N1_3 C2_3 H2A_3 109.5 . . ?
N1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
N1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_3 C3_3 H3A_3 109.5 . . ?
N1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
N1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
O1_3 C1_3 N1_3 125.5(3) . . ?
O1_3 C1_3 H1_3 117.3 . . ?
N1_3 C1_3 H1_3 117.3 . . ?
C1_4 O1_4 Cu02 123.00(19) . . ?
C1_4 N1_4 C2_4 120.4(3) . . ?
C1_4 N1_4 C3_4 121.7(3) . . ?
C2_4 N1_4 C3_4 117.7(3) . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
O1_4 C1_4 N1_4 123.9(3) . . ?
O1_4 C1_4 H1_4 118.1 . . ?
N1_4 C1_4 H1_4 118.1 . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.061



# 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 0.000 0.000 0.500 891 187 ' '
2 0.500 1.000 1.000 153 37 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, ether'
####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1969623'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_1a                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.904 Why?
RESPONSE: The crystals were small required synchrotron radiation. Only a single omega sweep was able to be collected due to geometry constraints of the endstation
;
# Added during the CSD deposition process: Tuesday 03 December 2019 03:28 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C218 H138 Cu8 N6 O48'
_chemical_formula_weight         4117.66

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'

_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                   13.914(3)
_cell_length_b                   20.891(4)
_cell_length_c                   21.446(4)
_cell_angle_alpha                71.94(3)
_cell_angle_beta                 87.87(3)
_cell_angle_gamma                81.20(3)
_cell_volume                     5857(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26861
_cell_measurement_theta_min      0.67
_cell_measurement_theta_max      20.39

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.780
_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            57266
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.999
_diffrn_reflns_theta_max         23.257
_diffrn_reflns_theta_full        23.257
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.904
_reflns_number_total             15206
_reflns_number_gt                12010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       '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)+(0.1096P)²+0.2650P] 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         15206
_refine_ls_number_parameters     1321
_refine_ls_number_restraints     1085
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.109
_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
O00J O 0.4870(2) 0.61254(14) 0.02916(15) 0.0462(8) Uani 1 1 d . . . . .
Cu1 Cu 0.50353(3) 0.81623(2) 0.08331(2) 0.02804(15) Uani 1 1 d . U . . .
Cu2 Cu 0.50143(3) 0.70115(2) 0.05726(2) 0.02834(15) Uani 1 1 d . U . . .
Cu3 Cu -0.03467(4) -0.02622(2) 0.83778(2) 0.03251(15) Uani 1 1 d . U . . .
Cu4 Cu 0.00691(4) -0.02710(2) 0.71673(2) 0.03569(16) Uani 1 1 d . U . . .
O1_1 O 0.5376(2) 0.75053(12) 0.17279(13) 0.0316(6) Uani 1 1 d . U . . .
C1_1 C 0.5326(3) 0.68713(19) 0.18991(19) 0.0310(9) Uani 1 1 d . U . . .
O2_1 O 0.5202(2) 0.65406(13) 0.15097(12) 0.0322(6) Uani 1 1 d . U . . .
C2_1 C 0.5402(3) 0.64787(19) 0.26191(19) 0.0310(9) Uani 1 1 d . U . . .
O3_1 O 0.5158(2) 0.23865(13) 0.03238(12) 0.0321(6) Uani 1 1 d . U . . .
C3_1 C 0.5565(3) 0.6795(2) 0.3079(2) 0.0375(10) Uani 1 1 d . U . . .
H3_1 H 0.562544 0.725500 0.294463 0.045 Uiso 1 1 calc R U . . .
O4_1 O 0.5371(2) 0.13969(13) 0.00922(13) 0.0346(7) Uani 1 1 d . U . . .
C4_1 C 0.5637(3) 0.6420(2) 0.3741(2) 0.0407(11) Uani 1 1 d . U . . .
H4_1 H 0.575720 0.663094 0.404799 0.049 Uiso 1 1 calc R U . . .
C5_1 C 0.5532(3) 0.5741(2) 0.3948(2) 0.0419(11) Uani 1 1 d . U . . .
H5_1 H 0.558619 0.549447 0.439147 0.050 Uiso 1 1 calc R U . . .
C6_1 C 0.5342(3) 0.5422(2) 0.3481(2) 0.0394(11) Uani 1 1 d . U . . .
C7_1 C 0.5296(3) 0.57985(19) 0.2822(2) 0.0342(10) Uani 1 1 d . U . . .
H7_1 H 0.519373 0.558874 0.251052 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.5248(3) 0.4716(2) 0.3682(2) 0.0398(11) Uani 1 1 d . U . . .
C9_1 C 0.5206(3) 0.4118(2) 0.3839(2) 0.0406(11) Uani 1 1 d . U . . .
C10_1 C 0.5223(3) 0.3397(2) 0.4010(2) 0.0380(10) Uani 1 1 d . U . . .
C11_1 C 0.5339(3) 0.3072(2) 0.3531(2) 0.0407(11) Uani 1 1 d . U . . .
H11_1 H 0.537172 0.333278 0.309373 0.049 Uiso 1 1 calc R U . . .
C12_1 C 0.5408(4) 0.2369(2) 0.3685(2) 0.0404(11) Uani 1 1 d . U . . .
C13_1 C 0.5358(4) 0.1981(2) 0.4343(2) 0.0500(13) Uani 1 1 d . U . . .
H13_1 H 0.541149 0.150998 0.445600 0.060 Uiso 1 1 calc R U . . .
C14_1 C 0.5231(4) 0.2298(2) 0.4828(2) 0.0542(14) Uani 1 1 d . U . . .
C15_1 C 0.5186(4) 0.3002(2) 0.4665(2) 0.0505(13) Uani 1 1 d . U . . .
H15_1 H 0.513154 0.320882 0.499448 0.061 Uiso 1 1 calc R U . . .
C17_1 C 0.5571(4) 0.2036(2) 0.3178(2) 0.0438(11) Uani 1 1 d . U . . .
C18_1 C 0.5724(3) 0.1761(2) 0.2771(2) 0.0422(11) Uani 1 1 d . U . . .
C19_1 C 0.5885(3) 0.1409(2) 0.2287(2) 0.0393(11) Uani 1 1 d . U . . .
C20_1 C 0.6313(4) 0.0728(2) 0.2473(2) 0.0518(13) Uani 1 1 d . U . . .
H20_1 H 0.652472 0.050794 0.290355 0.062 Uiso 1 1 calc R U . . .
C21_1 C 0.6422(4) 0.0379(2) 0.2008(2) 0.0544(13) Uani 1 1 d . U . . .
H21_1 H 0.671006 -0.007412 0.213053 0.065 Uiso 1 1 calc R U . . .
C22_1 C 0.6108(3) 0.0699(2) 0.1372(2) 0.0429(11) Uani 1 1 d . U . . .
H22_1 H 0.616993 0.045738 0.107126 0.051 Uiso 1 1 calc R U . . .
C23_1 C 0.5698(3) 0.13826(19) 0.11757(19) 0.0315(9) Uani 1 1 d . U . . .
C24_1 C 0.5608(3) 0.1738(2) 0.16376(19) 0.0337(10) Uani 1 1 d . U . . .
H24_1 H 0.535993 0.219949 0.150719 0.040 Uiso 1 1 calc R U . . .
C25_1 C 0.5387(3) 0.17428(19) 0.0478(2) 0.0317(9) Uani 1 1 d . U . . .
O5_1^a O 0.5239(12) 0.1292(4) 0.5709(4) 0.143(5) Uani 0.555(11) 1 d . U P A 1
C16_1^a C 0.503(3) 0.1908(12) 0.5494(13) 0.056(5) Uani 0.66(9) 1 d . U P A 1
H16_1^a H 0.471739 0.214040 0.576953 0.067 Uiso 0.66(9) 1 calc R U P A 1
O5_1^b O 0.4885(9) 0.2122(4) 0.5958(4) 0.086(4) Uani 0.445(11) 1 d . U P A 2
C16_1^b C 0.544(7) 0.186(3) 0.555(3) 0.073(10) Uani 0.34(9) 1 d . U P A 2
H16A_1^b H 0.590121 0.147446 0.568523 0.087 Uiso 0.34(9) 1 calc R U P A 2
O1_2 O 0.6398(2) 0.80442(13) 0.05607(13) 0.0321(6) Uani 1 1 d . U . . .
C1_2 C 0.6815(3) 0.75263(19) 0.04274(19) 0.0316(9) Uani 1 1 d . U . . .
O2_2 O 0.64227(19) 0.70009(13) 0.04653(13) 0.0337(7) Uani 1 1 d . U . . .
C2_2 C 0.7833(3) 0.75252(19) 0.01878(19) 0.0319(9) Uani 1 1 d . U . . .
O3_2 O 0.6375(2) 0.27819(13) -0.07389(13) 0.0340(7) Uani 1 1 d . U . . .
C3_2 C 0.8335(3) 0.8061(2) 0.0162(2) 0.0365(10) Uani 1 1 d . U . . .
H3_2 H 0.804849 0.840882 0.032373 0.044 Uiso 1 1 calc R U . . .
O4_2 O 0.6340(2) 0.18547(13) -0.10567(13) 0.0350(7) Uani 1 1 d . U . . .
C4_2 C 0.9252(3) 0.8079(2) -0.0101(2) 0.0407(11) Uani 1 1 d . U . . .
H4_2 H 0.957691 0.844394 -0.012729 0.049 Uiso 1 1 calc R U . . .
O5_2 O 1.3715(2) 0.50269(17) -0.09895(19) 0.0581(9) Uani 1 1 d . U . . .
C5_2 C 0.9686(3) 0.7557(2) -0.0325(2) 0.0436(11) Uani 1 1 d . U . . .
H5_2 H 1.030613 0.757225 -0.050162 0.052 Uiso 1 1 calc R U . . .
C6_2 C 0.9215(3) 0.7006(2) -0.0294(2) 0.0413(11) Uani 1 1 d . U . . .
C7_2 C 0.8284(3) 0.6996(2) -0.0037(2) 0.0373(10) Uani 1 1 d . U . . .
H7_2 H 0.795781 0.663279 -0.001546 0.045 Uiso 1 1 calc R U . . .
C8_2 C 0.9695(3) 0.6450(2) -0.0505(2) 0.0471(12) Uani 1 1 d . U . . .
C9_2 C 1.0102(3) 0.5980(2) -0.0668(2) 0.0475(12) Uani 1 1 d . U . . .
C10_2 C 1.0624(3) 0.5425(2) -0.0861(2) 0.0430(11) Uani 1 1 d . U . . .
C11_2 C 1.0116(3) 0.4941(2) -0.0987(2) 0.0453(12) Uani 1 1 d . U . . .
H11_2 H 0.944404 0.498200 -0.093919 0.054 Uiso 1 1 calc R U . . .
C12_2 C 1.0602(3) 0.4406(2) -0.1181(2) 0.0418(11) Uani 1 1 d . U . . .
C13_2 C 1.1617(3) 0.4359(2) -0.1267(2) 0.0389(10) Uani 1 1 d . U . . .
H13_2 H 1.194984 0.401375 -0.141557 0.047 Uiso 1 1 calc R U . . .
C14_2 C 1.2117(3) 0.4819(2) -0.1134(2) 0.0369(10) Uani 1 1 d . U . . .
C15_2 C 1.1617(3) 0.5357(2) -0.0933(2) 0.0385(10) Uani 1 1 d . U . . .
H15_2 H 1.196065 0.567017 -0.084706 0.046 Uiso 1 1 calc R U . . .
C16_2 C 1.3193(3) 0.4717(2) -0.1175(2) 0.0440(11) Uani 1 1 d . U . . .
H16_2 H 1.348357 0.438684 -0.135888 0.053 Uiso 1 1 calc R U . . .
C17_2 C 1.0107(3) 0.3884(2) -0.1258(2) 0.0432(11) Uani 1 1 d . U . . .
C18_2 C 0.9717(3) 0.3417(2) -0.1277(3) 0.0477(12) Uani 1 1 d . U . . .
C19_2 C 0.9251(3) 0.2851(2) -0.1272(2) 0.0417(11) Uani 1 1 d . U . . .
C20_2 C 0.9797(3) 0.2266(2) -0.1390(3) 0.0491(12) Uani 1 1 d . U . . .
H20_2 H 1.045500 0.225837 -0.148558 0.059 Uiso 1 1 calc R U . . .
C21_2 C 0.9357(3) 0.1709(2) -0.1363(3) 0.0474(12) Uani 1 1 d . U . . .
H21_2 H 0.971579 0.132742 -0.143839 0.057 Uiso 1 1 calc R U . . .
C22_2 C 0.8378(3) 0.1724(2) -0.1222(2) 0.0395(11) Uani 1 1 d . U . . .
H22_2 H 0.807989 0.135064 -0.120735 0.047 Uiso 1 1 calc R U . . .
C23_2 C 0.7836(3) 0.2286(2) -0.1104(2) 0.0333(9) Uani 1 1 d . U . . .
C24_2 C 0.8279(3) 0.2842(2) -0.1122(2) 0.0355(10) Uani 1 1 d . U . . .
H24_2 H 0.791556 0.321490 -0.103209 0.043 Uiso 1 1 calc R U . . .
C25_2 C 0.6772(3) 0.23097(19) -0.09568(19) 0.0303(9) Uani 1 1 d . U . . .
O1_3 O -0.1308(2) 0.05193(14) 0.78886(14) 0.0394(7) Uani 1 1 d . U . . .
C1_3 C -0.1400(3) 0.0762(2) 0.7267(2) 0.0366(10) Uani 1 1 d . U . . .
O2_3 O -0.0970(2) 0.05018(14) 0.68558(14) 0.0446(8) Uani 1 1 d . U . . .
C2_3 C -0.2080(3) 0.1416(2) 0.7009(2) 0.0415(11) Uani 1 1 d . U . . .
O3_3 O -0.1049(2) 0.10215(14) 0.23606(14) 0.0416(7) Uani 1 1 d . U . . .
C3_3 C -0.2759(4) 0.1642(2) 0.7412(2) 0.0521(13) Uani 1 1 d . U . . .
H3_3 H -0.283032 0.136721 0.783943 0.062 Uiso 1 1 calc R U . . .
O4_3 O -0.0698(2) 0.10451(13) 0.13246(13) 0.0377(7) Uani 1 1 d . U . . .
C4_3 C -0.3320(4) 0.2258(3) 0.7189(3) 0.0729(18) Uani 1 1 d . U . . .
H4_3 H -0.376840 0.240408 0.746736 0.087 Uiso 1 1 calc R U . . .
O5_3 O -0.2154(3) 0.59672(17) 0.28171(17) 0.0660(10) Uani 1 1 d . U . . .
C5_3 C -0.3235(4) 0.2672(3) 0.6554(3) 0.0735(18) Uani 1 1 d . U . . .
H5_3 H -0.361678 0.309728 0.640706 0.088 Uiso 1 1 calc R U . . .
C6_3 C -0.2577(4) 0.2450(3) 0.6138(2) 0.0517(13) Uani 1 1 d . U . . .
C7_3 C -0.2008(4) 0.1819(2) 0.6363(2) 0.0432(11) Uani 1 1 d . U . . .
H7_3 H -0.157742 0.166367 0.608071 0.052 Uiso 1 1 calc R U . . .
C8_3 C -0.2473(4) 0.2897(2) 0.5475(2) 0.0487(12) Uani 1 1 d . U . . .
C9_3 C -0.2406(4) 0.3292(2) 0.4938(2) 0.0471(12) Uani 1 1 d . U . . .
C10_3 C -0.2374(3) 0.3737(2) 0.4275(2) 0.0443(11) Uani 1 1 d . U . . .
C11_3 C -0.2474(3) 0.3492(2) 0.3754(2) 0.0425(11) Uani 1 1 d . U . . .
H11_3 H -0.253257 0.303522 0.383819 0.051 Uiso 1 1 calc R U . . .
C12_3 C -0.2489(4) 0.3912(2) 0.3109(2) 0.0428(11) Uani 1 1 d . U . . .
C13_3 C -0.2394(3) 0.4590(2) 0.2985(2) 0.0441(11) Uani 1 1 d . U . . .
H13_3 H -0.241716 0.487877 0.255572 0.053 Uiso 1 1 calc R U . . .
C14_3 C -0.2263(4) 0.4843(2) 0.3503(2) 0.0476(12) Uani 1 1 d . U . . .
C15_3 C -0.2258(3) 0.4421(2) 0.4143(2) 0.0447(11) Uani 1 1 d . U . . .
H15_3 H -0.217700 0.459148 0.448688 0.054 Uiso 1 1 calc R U . . .
C16_3 C -0.2143(4) 0.5569(2) 0.3357(2) 0.0548(13) Uani 1 1 d . U . . .
H16_3 H -0.205235 0.572469 0.370975 0.066 Uiso 1 1 calc R U . . .
C17_3 C -0.2631(4) 0.3640(2) 0.2582(2) 0.0446(11) Uani 1 1 d . U . . .
C18_3 C -0.2687(4) 0.3358(2) 0.2182(2) 0.0446(11) Uani 1 1 d . U . . .
C19_3 C -0.2600(3) 0.2965(2) 0.1729(2) 0.0397(11) Uani 1 1 d . U . . .
C20_3 C -0.2987(3) 0.3205(2) 0.1093(2) 0.0412(11) Uani 1 1 d . U . . .
H20_3 H -0.338375 0.362489 0.095329 0.049 Uiso 1 1 calc R U . . .
C21_3 C -0.2784(3) 0.2821(2) 0.0671(2) 0.0378(10) Uani 1 1 d . U . . .
H21_3 H -0.304798 0.298114 0.024922 0.045 Uiso 1 1 calc R U . . .
C22_3 C -0.2187(3) 0.2196(2) 0.0874(2) 0.0364(10) Uani 1 1 d . U . . .
H22_3 H -0.203136 0.194793 0.058219 0.044 Uiso 1 1 calc R U . . .
C23_3 C -0.1822(3) 0.1939(2) 0.1511(2) 0.0352(10) Uani 1 1 d . U . . .
C24_3 C -0.2026(3) 0.2319(2) 0.1937(2) 0.0389(10) Uani 1 1 d . U . . .
H24_3 H -0.178315 0.214637 0.236460 0.047 Uiso 1 1 calc R U . . .
C25_3 C -0.1155(3) 0.1285(2) 0.1746(2) 0.0336(10) Uani 1 1 d . U . . .
O1_4 O 0.0625(2) 0.03530(13) 0.82403(13) 0.0364(7) Uani 1 1 d . U . . .
C1_4 C 0.0999(3) 0.0589(2) 0.7685(2) 0.0355(10) Uani 1 1 d . U . . .
O2_4 O 0.0927(2) 0.03976(14) 0.71880(14) 0.0416(7) Uani 1 1 d . U . . .
C2_4 C 0.1575(3) 0.1159(2) 0.7615(2) 0.0363(10) Uani 1 1 d . U . . .
O3_4 O 0.0881(2) 0.09171(14) 0.26624(13) 0.0427(8) Uani 1 1 d . U . . .
C3_4 C 0.1897(3) 0.1293(2) 0.8164(2) 0.0355(10) Uani 1 1 d . U . . .
H3_4 H 0.179979 0.100625 0.858204 0.043 Uiso 1 1 calc R U . . .
O4_4 O 0.1265(2) 0.08754(13) 0.16485(13) 0.0380(7) Uani 1 1 d . U . . .
C4_4 C 0.2359(3) 0.1852(2) 0.8085(2) 0.0406(11) Uani 1 1 d . U . . .
H4_4 H 0.258462 0.193427 0.845160 0.049 Uiso 1 1 calc R U . . .
O5_4 O 0.3030(4) 0.5361(2) 0.4413(2) 0.0957(16) Uani 1 1 d . U . . .
C5_4 C 0.2488(4) 0.2291(2) 0.7466(2) 0.0484(12) Uani 1 1 d . U . . .
H5_4 H 0.277283 0.267828 0.741898 0.058 Uiso 1 1 calc R U . . .
C6_4 C 0.2197(4) 0.2156(2) 0.6918(2) 0.0464(12) Uani 1 1 d . U . . .
C7_4 C 0.1732(3) 0.1582(2) 0.6996(2) 0.0425(11) Uani 1 1 d . U . . .
H7_4 H 0.153156 0.148889 0.662830 0.051 Uiso 1 1 calc R U . . .
C8_4 C 0.2345(4) 0.2586(3) 0.6257(2) 0.0579(14) Uani 1 1 d . U . . .
C9_4 C 0.2445(4) 0.2907(2) 0.5702(2) 0.0569(14) Uani 1 1 d . U . . .
C10_4 C 0.2564(4) 0.3295(2) 0.5020(2) 0.0486(12) Uani 1 1 d . U . . .
C11_4 C 0.2570(4) 0.2980(2) 0.4533(2) 0.0513(13) Uani 1 1 d . U . . .
H11_4 H 0.249968 0.252241 0.464737 0.062 Uiso 1 1 calc R U . . .
C12_4 C 0.2680(4) 0.3346(2) 0.3879(2) 0.0486(12) Uani 1 1 d . U . . .
C13_4 C 0.2805(4) 0.4032(2) 0.3716(2) 0.0480(12) Uani 1 1 d . U . . .
H13_4 H 0.287949 0.428164 0.327990 0.058 Uiso 1 1 calc R U . . .
C14_4 C 0.2817(4) 0.4340(2) 0.4201(2) 0.0473(12) Uani 1 1 d . U . . .
C15_4 C 0.2699(4) 0.3972(2) 0.4847(2) 0.0502(13) Uani 1 1 d . U . . .
H15_4 H 0.270903 0.418000 0.517137 0.060 Uiso 1 1 calc R U . . .
C16_4 C 0.2959(4) 0.5065(3) 0.4016(2) 0.0618(15) Uani 1 1 d . U . . .
H16_4 H 0.299554 0.530405 0.357311 0.074 Uiso 1 1 calc R U . . .
C17_4 C 0.2673(4) 0.3021(2) 0.3377(2) 0.0498(12) Uani 1 1 d . U . . .
C18_4 C 0.2687(4) 0.2745(2) 0.2967(2) 0.0493(12) Uani 1 1 d . U . . .
C19_4 C 0.2667(3) 0.2412(2) 0.2472(2) 0.0426(11) Uani 1 1 d . U . . .
C20_4 C 0.3215(3) 0.2602(2) 0.1908(2) 0.0432(11) Uani 1 1 d . U . . .
H20_4 H 0.361633 0.293169 0.185715 0.052 Uiso 1 1 calc R U . . .
C21_4 C 0.3166(3) 0.2299(2) 0.1418(2) 0.0454(12) Uani 1 1 d . U . . .
H21_4 H 0.353766 0.242272 0.104203 0.055 Uiso 1 1 calc R U . . .
C22_4 C 0.2549(3) 0.1803(2) 0.1495(2) 0.0381(10) Uani 1 1 d . U . . .
H22_4 H 0.251343 0.160347 0.116594 0.046 Uiso 1 1 calc R U . . .
C23_4 C 0.1997(3) 0.1611(2) 0.2055(2) 0.0345(10) Uani 1 1 d . U . . .
C24_4 C 0.2055(3) 0.1911(2) 0.2549(2) 0.0430(11) Uani 1 1 d . U . . .
H24_4 H 0.169120 0.178167 0.292741 0.052 Uiso 1 1 calc R U . . .
C25_4 C 0.1334(3) 0.1094(2) 0.2130(2) 0.0371(10) Uani 1 1 d . U . . .
O1_5 O 0.5017(2) 0.90488(14) 0.11551(14) 0.0401(7) Uani 1 1 d D U . . .
N1_5 N 0.4644(3) 0.93873(19) 0.20726(18) 0.0505(10) Uani 1 1 d D U . . .
C1_5 C 0.5070(4) 0.8968(2) 0.1756(2) 0.0482(12) Uani 1 1 d D U . . .
H1_5 H 0.544796 0.857167 0.200822 0.058 Uiso 1 1 calc R U . . .
C2_5 C 0.3978(4) 0.9995(3) 0.1726(3) 0.0623(14) Uani 1 1 d D U . . .
H2A_5 H 0.397579 1.003947 0.126632 0.094 Uiso 1 1 calc R U . . .
H2B_5 H 0.418726 1.038849 0.178659 0.094 Uiso 1 1 calc R U . . .
H2C_5 H 0.333449 0.995552 0.189519 0.094 Uiso 1 1 calc R U . . .
C3_5 C 0.4742(5) 0.9222(3) 0.2784(2) 0.0712(17) Uani 1 1 d D U . . .
H3A_5 H 0.500259 0.957921 0.288414 0.107 Uiso 1 1 calc R U . . .
H3B_5 H 0.517174 0.880096 0.295274 0.107 Uiso 1 1 calc R U . . .
H3C_5 H 0.411492 0.917876 0.298184 0.107 Uiso 1 1 calc R U . . .
O1_6 O 0.0461(3) -0.03376(19) 0.62136(16) 0.0674(11) Uani 1 1 d D U . . .
N1_6^a N 0.1391(10) -0.0976(6) 0.5660(7) 0.094(4) Uani 0.555(11) 1 d D U P A 1
C1_6^a C 0.1011(15) -0.0864(8) 0.6182(9) 0.097(5) Uani 0.555(11) 1 d D U P A 1
H1_6^a H 0.115972 -0.120866 0.657604 0.116 Uiso 0.555(11) 1 calc R U P A 1
C2_6^a C 0.1994(18) -0.1595(9) 0.5648(13) 0.171(10) Uani 0.555(11) 1 d D U P A
1
H2A_6^a H 0.218877 -0.155819 0.520547 0.256 Uiso 0.555(11) 1 calc R U P A 1
H2B_6^a H 0.256000 -0.166971 0.591805 0.256 Uiso 0.555(11) 1 calc R U P A 1
H2C_6^a H 0.163487 -0.196930 0.581167 0.256 Uiso 0.555(11) 1 calc R U P A 1
C3_6^a C 0.108(2) -0.0556(12) 0.4987(8) 0.235(13) Uani 0.555(11) 1 d D U P A 1
H3A_6^a H 0.145577 -0.072967 0.467518 0.353 Uiso 0.555(11) 1 calc R U P A 1
H3B_6^a H 0.040116 -0.057207 0.492736 0.353 Uiso 0.555(11) 1 calc R U P A 1
H3C_6^a H 0.116887 -0.009337 0.492023 0.353 Uiso 0.555(11) 1 calc R U P A 1
N1_6^b N 0.116(2) -0.1029(11) 0.5572(12) 0.170(9) Uani 0.445(11) 1 d D U P A 2
C1_6^b C 0.109(3) -0.0725(13) 0.6047(14) 0.147(9) Uani 0.445(11) 1 d D U P A 2
H1A_6^b H 0.164330 -0.083933 0.630844 0.176 Uiso 0.445(11) 1 calc R U P A 2
C2_6^b C 0.050(2) -0.116(2) 0.5102(15) 0.237(13) Uani 0.445(11) 1 d D U P A 2
H2D_6^b H 0.086961 -0.140566 0.483826 0.355 Uiso 0.445(11) 1 calc R U P A 2
H2E_6^b H 0.002400 -0.143085 0.534523 0.355 Uiso 0.445(11) 1 calc R U P A 2
H2F_6^b H 0.016769 -0.073791 0.482271 0.355 Uiso 0.445(11) 1 calc R U P A 2
C3_6^b C 0.214(2) -0.1293(18) 0.5403(17) 0.200(13) Uani 0.445(11) 1 d D U P A 2
H3D_6^b H 0.209004 -0.149447 0.506158 0.301 Uiso 0.445(11) 1 calc R U P A 2
H3E_6^b H 0.251342 -0.092697 0.525390 0.301 Uiso 0.445(11) 1 calc R U P A 2
H3F_6^b H 0.244308 -0.163015 0.578303 0.301 Uiso 0.445(11) 1 calc R U P A 2
O1_7 O -0.0841(2) -0.01215(14) 0.92941(13) 0.0377(7) Uani 1 1 d D U . . .
N1_7 N -0.2194(3) -0.00207(18) 0.99169(18) 0.0470(10) Uani 1 1 d D U . . .
C1_7 C -0.1684(4) -0.0225(2) 0.9455(2) 0.0443(11) Uani 1 1 d D U . . .
H1_7 H -0.198443 -0.046237 0.923544 0.053 Uiso 1 1 calc R U . . .
C2_7 C -0.1783(4) 0.0389(2) 1.0257(2) 0.0552(13) Uani 1 1 d D U . . .
H2A_7 H -0.112854 0.043700 1.011386 0.083 Uiso 1 1 calc R U . . .
H2B_7 H -0.178300 0.016776 1.072144 0.083 Uiso 1 1 calc R U . . .
H2C_7 H -0.216960 0.083147 1.015678 0.083 Uiso 1 1 calc R U . . .
C3_7 C -0.3168(4) -0.0171(3) 1.0078(2) 0.0542(13) Uani 1 1 d D U . . .
H3A_7 H -0.361300 0.024624 0.999130 0.081 Uiso 1 1 calc R U . . .
H3B_7 H -0.319233 -0.042618 1.053450 0.081 Uiso 1 1 calc R U . . .
H3C_7 H -0.334652 -0.043438 0.981677 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O00J Cu2 2.155(3) . ?
Cu1 O4_2_$1 1.959(3) 2_665 ?
Cu1 O1_2 1.965(3) . ?
Cu1 O4_1_$1 1.974(3) 2_665 ?
Cu1 O1_1 2.007(3) . ?
Cu1 O1_5 2.164(3) . ?
Cu1 Cu2 2.6361(8) . ?
Cu2 O3_1_$1 1.944(3) 2_665 ?
Cu2 O2_1 1.952(3) . ?
Cu2 O3_2_$1 1.960(3) 2_665 ?
Cu2 O2_2 1.962(3) . ?
Cu3 O4_4_$2 1.957(3) 2_556 ?
Cu3 O1_4 1.958(3) . ?
Cu3 O4_3_$2 1.972(3) 2_556 ?
Cu3 O1_3 1.982(3) . ?
Cu3 O1_7 2.149(3) . ?
Cu3 Cu4 2.6438(9) . ?
Cu4 O3_3_$2 1.951(3) 2_556 ?
Cu4 O2_3 1.957(3) . ?
Cu4 O3_4_$2 1.977(3) 2_556 ?
Cu4 O2_4 1.983(3) . ?
Cu4 O1_6 2.138(3) . ?
O1_1 C1_1 1.272(4) . ?
C1_1 O2_1 1.268(5) . ?
C1_1 C2_1 1.506(6) . ?
C2_1 C7_1 1.380(5) . ?
C2_1 C3_1 1.388(6) . ?
O3_1 C25_1 1.273(5) . ?
C3_1 C4_1 1.393(6) . ?
C3_1 H3_1 0.9300 . ?
O4_1 C25_1 1.259(5) . ?
C4_1 C5_1 1.377(6) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.416(6) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.388(6) . ?
C6_1 C8_1 1.429(6) . ?
C7_1 H7_1 0.9300 . ?
C8_1 C9_1 1.199(6) . ?
C9_1 C10_1 1.430(6) . ?
C10_1 C11_1 1.390(6) . ?
C10_1 C15_1 1.395(6) . ?
C11_1 C12_1 1.392(6) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.397(6) . ?
C12_1 C17_1 1.454(6) . ?
C13_1 C14_1 1.389(6) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.394(6) . ?
C14_1 C16_1^a 1.45(2) . ?
C14_1 C16_1^b 1.55(5) . ?
C15_1 H15_1 0.9300 . ?
C17_1 C18_1 1.182(6) . ?
C18_1 C19_1 1.441(6) . ?
C19_1 C24_1 1.387(6) . ?
C19_1 C20_1 1.395(6) . ?
C20_1 C21_1 1.398(6) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.373(6) . ?
C21_1 H21_1 0.9300 . ?
C22_1 C23_1 1.392(6) . ?
C22_1 H22_1 0.9300 . ?
C23_1 C24_1 1.402(6) . ?
C23_1 C25_1 1.497(6) . ?
C24_1 H24_1 0.9300 . ?
O5_1^a C16_1^a 1.22(3) . ?
C16_1^a H16_1^a 0.9300 . ?
O5_1^b C16_1^b 1.33(7) . ?
C16_1^b H16A_1^b 0.9300 . ?
O1_2 C1_2 1.256(5) . ?
C1_2 O2_2 1.279(5) . ?
C1_2 C2_2 1.488(6) . ?
C2_2 C3_2 1.393(6) . ?
C2_2 C7_2 1.395(6) . ?
O3_2 C25_2 1.263(5) . ?
C3_2 C4_2 1.377(6) . ?
C3_2 H3_2 0.9300 . ?
O4_2 C25_2 1.273(5) . ?
C4_2 C5_2 1.373(6) . ?
C4_2 H4_2 0.9300 . ?
O5_2 C16_2 1.197(5) . ?
C5_2 C6_2 1.393(6) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.389(6) . ?
C6_2 C8_2 1.437(6) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C9_2 1.200(6) . ?
C9_2 C10_2 1.434(6) . ?
C10_2 C15_2 1.376(6) . ?
C10_2 C11_2 1.415(6) . ?
C11_2 C12_2 1.384(6) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.410(6) . ?
C12_2 C17_2 1.429(6) . ?
C13_2 C14_2 1.371(6) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.405(6) . ?
C14_2 C16_2 1.482(6) . ?
C15_2 H15_2 0.9300 . ?
C16_2 H16_2 0.9300 . ?
C17_2 C18_2 1.197(6) . ?
C18_2 C19_2 1.430(6) . ?
C19_2 C24_2 1.380(6) . ?
C19_2 C20_2 1.425(6) . ?
C20_2 C21_2 1.379(6) . ?
C20_2 H20_2 0.9300 . ?
C21_2 C22_2 1.381(6) . ?
C21_2 H21_2 0.9300 . ?
C22_2 C23_2 1.382(6) . ?
C22_2 H22_2 0.9300 . ?
C23_2 C24_2 1.386(6) . ?
C23_2 C25_2 1.498(6) . ?
C24_2 H24_2 0.9300 . ?
O1_3 C1_3 1.274(5) . ?
C1_3 O2_3 1.261(5) . ?
C1_3 C2_3 1.498(6) . ?
C2_3 C3_3 1.384(6) . ?
C2_3 C7_3 1.390(6) . ?
O3_3 C25_3 1.265(5) . ?
C3_3 C4_3 1.355(7) . ?
C3_3 H3_3 0.9300 . ?
O4_3 C25_3 1.271(5) . ?
C4_3 C5_3 1.380(7) . ?
C4_3 H4_3 0.9300 . ?
O5_3 C16_3 1.198(6) . ?
C5_3 C6_3 1.384(7) . ?
C5_3 H5_3 0.9300 . ?
C6_3 C7_3 1.383(6) . ?
C6_3 C8_3 1.456(7) . ?
C7_3 H7_3 0.9300 . ?
C8_3 C9_3 1.200(6) . ?
C9_3 C10_3 1.441(6) . ?
C10_3 C11_3 1.385(6) . ?
C10_3 C15_3 1.401(6) . ?
C11_3 C12_3 1.389(6) . ?
C11_3 H11_3 0.9300 . ?
C12_3 C13_3 1.384(6) . ?
C12_3 C17_3 1.447(7) . ?
C13_3 C14_3 1.396(6) . ?
C13_3 H13_3 0.9300 . ?
C14_3 C15_3 1.382(6) . ?
C14_3 C16_3 1.486(6) . ?
C15_3 H15_3 0.9300 . ?
C16_3 H16_3 0.9300 . ?
C17_3 C18_3 1.192(6) . ?
C18_3 C19_3 1.444(6) . ?
C19_3 C20_3 1.397(6) . ?
C19_3 C24_3 1.408(6) . ?
C20_3 C21_3 1.380(6) . ?
C20_3 H20_3 0.9300 . ?
C21_3 C22_3 1.388(6) . ?
C21_3 H21_3 0.9300 . ?
C22_3 C23_3 1.387(6) . ?
C22_3 H22_3 0.9300 . ?
C23_3 C24_3 1.381(6) . ?
C23_3 C25_3 1.484(6) . ?
C24_3 H24_3 0.9300 . ?
O1_4 C1_4 1.266(5) . ?
C1_4 O2_4 1.261(5) . ?
C1_4 C2_4 1.500(6) . ?
C2_4 C7_4 1.380(6) . ?
C2_4 C3_4 1.395(6) . ?
O3_4 C25_4 1.263(5) . ?
C3_4 C4_4 1.380(6) . ?
C3_4 H3_4 0.9300 . ?
O4_4 C25_4 1.263(5) . ?
C4_4 C5_4 1.385(6) . ?
C4_4 H4_4 0.9300 . ?
O5_4 C16_4 1.211(6) . ?
C5_4 C6_4 1.379(6) . ?
C5_4 H5_4 0.9300 . ?
C6_4 C7_4 1.410(6) . ?
C6_4 C8_4 1.450(7) . ?
C7_4 H7_4 0.9300 . ?
C8_4 C9_4 1.186(7) . ?
C9_4 C10_4 1.453(7) . ?
C10_4 C15_4 1.387(6) . ?
C10_4 C11_4 1.394(6) . ?
C11_4 C12_4 1.390(6) . ?
C11_4 H11_4 0.9300 . ?
C12_4 C13_4 1.402(6) . ?
C12_4 C17_4 1.442(6) . ?
C13_4 C14_4 1.384(6) . ?
C13_4 H13_4 0.9300 . ?
C14_4 C15_4 1.377(6) . ?
C14_4 C16_4 1.484(6) . ?
C15_4 H15_4 0.9300 . ?
C16_4 H16_4 0.9300 . ?
C17_4 C18_4 1.189(6) . ?
C18_4 C19_4 1.442(6) . ?
C19_4 C20_4 1.390(6) . ?
C19_4 C24_4 1.414(6) . ?
C20_4 C21_4 1.393(6) . ?
C20_4 H20_4 0.9300 . ?
C21_4 C22_4 1.411(6) . ?
C21_4 H21_4 0.9300 . ?
C22_4 C23_4 1.386(6) . ?
C22_4 H22_4 0.9300 . ?
C23_4 C24_4 1.398(6) . ?
C23_4 C25_4 1.493(6) . ?
C24_4 H24_4 0.9300 . ?
O1_5 C1_5 1.251(5) . ?
N1_5 C1_5 1.326(6) . ?
N1_5 C2_5 1.458(6) . ?
N1_5 C3_5 1.463(6) . ?
C1_5 H1_5 0.9300 . ?
C2_5 H2A_5 0.9600 . ?
C2_5 H2B_5 0.9600 . ?
C2_5 H2C_5 0.9600 . ?
C3_5 H3A_5 0.9600 . ?
C3_5 H3B_5 0.9600 . ?
C3_5 H3C_5 0.9600 . ?
O1_6 C1_6^b 1.22(2) . ?
O1_6 C1_6^a 1.259(15) . ?
N1_6^a C1_6^a 1.292(16) . ?
N1_6^a C2_6^a 1.436(15) . ?
N1_6^a C3_6^a 1.479(17) . ?
C1_6^a H1_6^a 0.9300 . ?
C2_6^a H2A_6^a 0.9600 . ?
C2_6^a H2B_6^a 0.9600 . ?
C2_6^a H2C_6^a 0.9600 . ?
C3_6^a H3A_6^a 0.9600 . ?
C3_6^a H3B_6^a 0.9600 . ?
C3_6^a H3C_6^a 0.9600 . ?
N1_6^b C1_6^b 1.35(2) . ?
N1_6^b C3_6^b 1.46(2) . ?
N1_6^b C2_6^b 1.51(2) . ?
C1_6^b H1A_6^b 0.9300 . ?
C2_6^b H2D_6^b 0.9600 . ?
C2_6^b H2E_6^b 0.9600 . ?
C2_6^b H2F_6^b 0.9600 . ?
C3_6^b H3D_6^b 0.9600 . ?
C3_6^b H3E_6^b 0.9600 . ?
C3_6^b H3F_6^b 0.9600 . ?
O1_7 C1_7 1.242(5) . ?
N1_7 C1_7 1.336(6) . ?
N1_7 C3_7 1.443(6) . ?
N1_7 C2_7 1.470(6) . ?
C1_7 H1_7 0.9300 . ?
C2_7 H2A_7 0.9600 . ?
C2_7 H2B_7 0.9600 . ?
C2_7 H2C_7 0.9600 . ?
C3_7 H3A_7 0.9600 . ?
C3_7 H3B_7 0.9600 . ?
C3_7 H3C_7 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4_2 Cu1 O1_2 170.26(11) 2_665 . ?
O4_2 Cu1 O4_1_$1 88.19(12) 2_665 2_665 ?
O1_2 Cu1 O4_1_$1 89.93(12) . 2_665 ?
O4_2 Cu1 O1_1 88.41(12) 2_665 . ?
O1_2 Cu1 O1_1 91.07(12) . . ?
O4_1 Cu1 O1_1 165.64(10) 2_665 . ?
O4_2 Cu1 O1_5 90.12(11) 2_665 . ?
O1_2 Cu1 O1_5 99.61(11) . . ?
O4_1 Cu1 O1_5 100.38(11) 2_665 . ?
O1_1 Cu1 O1_5 93.58(11) . . ?
O4_2 Cu1 Cu2 87.05(8) 2_665 . ?
O1_2 Cu1 Cu2 83.27(8) . . ?
O4_1 Cu1 Cu2 85.05(8) 2_665 . ?
O1_1 Cu1 Cu2 80.85(8) . . ?
O1_5 Cu1 Cu2 173.81(8) . . ?
O3_1 Cu2 O2_1 170.69(11) 2_665 . ?
O3_1 Cu2 O3_2_$1 90.75(12) 2_665 2_665 ?
O2_1 Cu2 O3_2_$1 88.30(12) . 2_665 ?
O3_1 Cu2 O2_2 88.38(12) 2_665 . ?
O2_1 Cu2 O2_2 90.34(12) . . ?
O3_2 Cu2 O2_2 166.26(11) 2_665 . ?
O3_1 Cu2 O00J 92.80(11) 2_665 . ?
O2_1 Cu2 O00J 96.51(11) . . ?
O3_2 Cu2 O00J 94.57(12) 2_665 . ?
O2_2 Cu2 O00J 99.17(12) . . ?
O3_1 Cu2 Cu1 82.84(8) 2_665 . ?
O2_1 Cu2 Cu1 87.86(8) . . ?
O3_2 Cu2 Cu1 81.40(8) 2_665 . ?
O2_2 Cu2 Cu1 84.88(8) . . ?
O00J Cu2 Cu1 174.00(9) . . ?
O4_4 Cu3 O1_4 169.59(11) 2_556 . ?
O4_4 Cu3 O4_3_$2 90.33(12) 2_556 2_556 ?
O1_4 Cu3 O4_3_$2 89.37(12) . 2_556 ?
O4_4 Cu3 O1_3 89.11(12) 2_556 . ?
O1_4 Cu3 O1_3 88.98(12) . . ?
O4_3 Cu3 O1_3 167.71(12) 2_556 . ?
O4_4 Cu3 O1_7 95.57(11) 2_556 . ?
O1_4 Cu3 O1_7 94.68(11) . . ?
O4_3 Cu3 O1_7 101.39(12) 2_556 . ?
O1_3 Cu3 O1_7 90.88(12) . . ?
O4_4 Cu3 Cu4 84.74(8) 2_556 . ?
O1_4 Cu3 Cu4 84.85(9) . . ?
O4_3 Cu3 Cu4 87.24(9) 2_556 . ?
O1_3 Cu3 Cu4 80.48(9) . . ?
O1_7 Cu3 Cu4 171.36(8) . . ?
O3_3 Cu4 O2_3 169.24(12) 2_556 . ?
O3_3 Cu4 O3_4_$2 88.72(13) 2_556 2_556 ?
O2_3 Cu4 O3_4_$2 90.96(13) . 2_556 ?
O3_3 Cu4 O2_4 90.70(13) 2_556 . ?
O2_3 Cu4 O2_4 87.26(13) . . ?
O3_4 Cu4 O2_4 167.27(12) 2_556 . ?
O3_3 Cu4 O1_6 95.54(14) 2_556 . ?
O2_3 Cu4 O1_6 95.20(14) . . ?
O3_4 Cu4 O1_6 95.66(14) 2_556 . ?
O2_4 Cu4 O1_6 97.05(14) . . ?
O3_3 Cu4 Cu3 80.99(9) 2_556 . ?
O2_3 Cu4 Cu3 88.28(9) . . ?
O3_4 Cu4 Cu3 83.58(9) 2_556 . ?
O2_4 Cu4 Cu3 83.77(9) . . ?
O1_6 Cu4 Cu3 176.45(11) . . ?
C1_1 O1_1 Cu1 125.0(3) . . ?
O2_1 C1_1 O1_1 125.0(4) . . ?
O2_1 C1_1 C2_1 116.8(3) . . ?
O1_1 C1_1 C2_1 118.1(3) . . ?
C1_1 O2_1 Cu2 120.1(2) . . ?
C7_1 C2_1 C3_1 119.9(4) . . ?
C7_1 C2_1 C1_1 119.3(4) . . ?
C3_1 C2_1 C1_1 120.7(3) . . ?
C25_1 O3_1 Cu2_$1 124.2(2) . 2_665 ?
C2_1 C3_1 C4_1 119.7(4) . . ?
C2_1 C3_1 H3_1 120.2 . . ?
C4_1 C3_1 H3_1 120.2 . . ?
C25_1 O4_1 Cu1_$1 120.9(3) . 2_665 ?
C5_1 C4_1 C3_1 120.9(4) . . ?
C5_1 C4_1 H4_1 119.6 . . ?
C3_1 C4_1 H4_1 119.6 . . ?
C4_1 C5_1 C6_1 119.5(4) . . ?
C4_1 C5_1 H5_1 120.2 . . ?
C6_1 C5_1 H5_1 120.2 . . ?
C7_1 C6_1 C5_1 118.9(4) . . ?
C7_1 C6_1 C8_1 120.4(4) . . ?
C5_1 C6_1 C8_1 120.6(4) . . ?
C2_1 C7_1 C6_1 121.1(4) . . ?
C2_1 C7_1 H7_1 119.4 . . ?
C6_1 C7_1 H7_1 119.4 . . ?
C9_1 C8_1 C6_1 177.3(5) . . ?
C8_1 C9_1 C10_1 176.0(5) . . ?
C11_1 C10_1 C15_1 118.6(4) . . ?
C11_1 C10_1 C9_1 120.6(4) . . ?
C15_1 C10_1 C9_1 120.6(4) . . ?
C10_1 C11_1 C12_1 122.0(4) . . ?
C10_1 C11_1 H11_1 119.0 . . ?
C12_1 C11_1 H11_1 119.0 . . ?
C11_1 C12_1 C13_1 118.6(4) . . ?
C11_1 C12_1 C17_1 121.1(4) . . ?
C13_1 C12_1 C17_1 120.2(4) . . ?
C14_1 C13_1 C12_1 120.2(4) . . ?
C14_1 C13_1 H13_1 119.9 . . ?
C12_1 C13_1 H13_1 119.9 . . ?
C13_1 C14_1 C15_1 120.3(4) . . ?
C13_1 C14_1 C16_1^a 119.8(10) . . ?
C15_1 C14_1 C16_1^a 119.5(10) . . ?
C13_1 C14_1 C16_1^b 119(2) . . ?
C15_1 C14_1 C16_1^b 118(2) . . ?
C14_1 C15_1 C10_1 120.2(4) . . ?
C14_1 C15_1 H15_1 119.9 . . ?
C10_1 C15_1 H15_1 119.9 . . ?
C18_1 C17_1 C12_1 178.6(6) . . ?
C17_1 C18_1 C19_1 177.9(5) . . ?
C24_1 C19_1 C20_1 119.6(4) . . ?
C24_1 C19_1 C18_1 120.7(4) . . ?
C20_1 C19_1 C18_1 119.7(4) . . ?
C19_1 C20_1 C21_1 119.4(4) . . ?
C19_1 C20_1 H20_1 120.3 . . ?
C21_1 C20_1 H20_1 120.3 . . ?
C22_1 C21_1 C20_1 120.7(4) . . ?
C22_1 C21_1 H21_1 119.6 . . ?
C20_1 C21_1 H21_1 119.6 . . ?
C21_1 C22_1 C23_1 120.5(4) . . ?
C21_1 C22_1 H22_1 119.8 . . ?
C23_1 C22_1 H22_1 119.8 . . ?
C22_1 C23_1 C24_1 118.9(4) . . ?
C22_1 C23_1 C25_1 120.9(4) . . ?
C24_1 C23_1 C25_1 120.1(3) . . ?
C19_1 C24_1 C23_1 120.8(4) . . ?
C19_1 C24_1 H24_1 119.6 . . ?
C23_1 C24_1 H24_1 119.6 . . ?
O4_1 C25_1 O3_1 125.1(4) . . ?
O4_1 C25_1 C23_1 118.7(3) . . ?
O3_1 C25_1 C23_1 116.2(3) . . ?
O5_1^a C16_1^a C14_1 123.3(19) . . ?
O5_1^a C16_1^a H16_1^a 118.4 . . ?
C14_1 C16_1^a H16_1^a 118.4 . . ?
O5_1^b C16_1^b C14_1 111(5) . . ?
O5_1^b C16_1^b H16A_1^b 124.3 . . ?
C14_1 C16_1^b H16A_1^b 124.3 . . ?
C1_2 O1_2 Cu1 124.1(2) . . ?
O1_2 C1_2 O2_2 124.8(4) . . ?
O1_2 C1_2 C2_2 118.2(3) . . ?
O2_2 C1_2 C2_2 116.9(3) . . ?
C1_2 O2_2 Cu2 121.3(2) . . ?
C3_2 C2_2 C7_2 119.1(4) . . ?
C3_2 C2_2 C1_2 120.8(3) . . ?
C7_2 C2_2 C1_2 120.0(3) . . ?
C25_2 O3_2 Cu2_$1 126.2(2) . 2_665 ?
C4_2 C3_2 C2_2 120.5(4) . . ?
C4_2 C3_2 H3_2 119.7 . . ?
C2_2 C3_2 H3_2 119.7 . . ?
C25_2 O4_2 Cu1_$1 119.5(2) . 2_665 ?
C5_2 C4_2 C3_2 119.8(4) . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C4_2 C5_2 C6_2 121.2(4) . . ?
C4_2 C5_2 H5_2 119.4 . . ?
C6_2 C5_2 H5_2 119.4 . . ?
C7_2 C6_2 C5_2 118.7(4) . . ?
C7_2 C6_2 C8_2 120.8(4) . . ?
C5_2 C6_2 C8_2 120.5(4) . . ?
C6_2 C7_2 C2_2 120.6(4) . . ?
C6_2 C7_2 H7_2 119.7 . . ?
C2_2 C7_2 H7_2 119.7 . . ?
C9_2 C8_2 C6_2 178.7(6) . . ?
C8_2 C9_2 C10_2 177.8(5) . . ?
C15_2 C10_2 C11_2 118.9(4) . . ?
C15_2 C10_2 C9_2 121.1(4) . . ?
C11_2 C10_2 C9_2 120.0(4) . . ?
C12_2 C11_2 C10_2 121.1(4) . . ?
C12_2 C11_2 H11_2 119.5 . . ?
C10_2 C11_2 H11_2 119.5 . . ?
C11_2 C12_2 C13_2 118.8(4) . . ?
C11_2 C12_2 C17_2 121.4(4) . . ?
C13_2 C12_2 C17_2 119.7(4) . . ?
C14_2 C13_2 C12_2 120.5(4) . . ?
C14_2 C13_2 H13_2 119.8 . . ?
C12_2 C13_2 H13_2 119.8 . . ?
C13_2 C14_2 C15_2 120.2(4) . . ?
C13_2 C14_2 C16_2 118.7(4) . . ?
C15_2 C14_2 C16_2 121.0(4) . . ?
C10_2 C15_2 C14_2 120.5(4) . . ?
C10_2 C15_2 H15_2 119.8 . . ?
C14_2 C15_2 H15_2 119.8 . . ?
O5_2 C16_2 C14_2 124.9(4) . . ?
O5_2 C16_2 H16_2 117.6 . . ?
C14_2 C16_2 H16_2 117.6 . . ?
C18_2 C17_2 C12_2 175.1(5) . . ?
C17_2 C18_2 C19_2 177.8(5) . . ?
C24_2 C19_2 C20_2 118.3(4) . . ?
C24_2 C19_2 C18_2 121.3(4) . . ?
C20_2 C19_2 C18_2 120.4(4) . . ?
C21_2 C20_2 C19_2 120.5(4) . . ?
C21_2 C20_2 H20_2 119.7 . . ?
C19_2 C20_2 H20_2 119.7 . . ?
C20_2 C21_2 C22_2 119.5(4) . . ?
C20_2 C21_2 H21_2 120.3 . . ?
C22_2 C21_2 H21_2 120.3 . . ?
C21_2 C22_2 C23_2 121.0(4) . . ?
C21_2 C22_2 H22_2 119.5 . . ?
C23_2 C22_2 H22_2 119.5 . . ?
C22_2 C23_2 C24_2 119.7(4) . . ?
C22_2 C23_2 C25_2 121.4(4) . . ?
C24_2 C23_2 C25_2 118.9(4) . . ?
C19_2 C24_2 C23_2 121.0(4) . . ?
C19_2 C24_2 H24_2 119.5 . . ?
C23_2 C24_2 H24_2 119.5 . . ?
O3_2 C25_2 O4_2 125.1(4) . . ?
O3_2 C25_2 C23_2 116.9(3) . . ?
O4_2 C25_2 C23_2 117.9(3) . . ?
C1_3 O1_3 Cu3 126.2(3) . . ?
O2_3 C1_3 O1_3 125.9(4) . . ?
O2_3 C1_3 C2_3 117.7(4) . . ?
O1_3 C1_3 C2_3 116.4(4) . . ?
C1_3 O2_3 Cu4 118.6(3) . . ?
C3_3 C2_3 C7_3 119.0(4) . . ?
C3_3 C2_3 C1_3 121.0(4) . . ?
C7_3 C2_3 C1_3 119.9(4) . . ?
C25_3 O3_3 Cu4_$2 127.6(3) . 2_556 ?
C4_3 C3_3 C2_3 120.7(4) . . ?
C4_3 C3_3 H3_3 119.6 . . ?
C2_3 C3_3 H3_3 119.6 . . ?
C25_3 O4_3 Cu3_$2 119.2(3) . 2_556 ?
C3_3 C4_3 C5_3 120.8(5) . . ?
C3_3 C4_3 H4_3 119.6 . . ?
C5_3 C4_3 H4_3 119.6 . . ?
C4_3 C5_3 C6_3 119.5(5) . . ?
C4_3 C5_3 H5_3 120.2 . . ?
C6_3 C5_3 H5_3 120.2 . . ?
C7_3 C6_3 C5_3 119.8(4) . . ?
C7_3 C6_3 C8_3 121.0(4) . . ?
C5_3 C6_3 C8_3 119.2(4) . . ?
C6_3 C7_3 C2_3 120.1(4) . . ?
C6_3 C7_3 H7_3 120.0 . . ?
C2_3 C7_3 H7_3 120.0 . . ?
C9_3 C8_3 C6_3 176.8(5) . . ?
C8_3 C9_3 C10_3 175.6(6) . . ?
C11_3 C10_3 C15_3 118.9(4) . . ?
C11_3 C10_3 C9_3 119.8(4) . . ?
C15_3 C10_3 C9_3 121.4(4) . . ?
C10_3 C11_3 C12_3 121.4(4) . . ?
C10_3 C11_3 H11_3 119.3 . . ?
C12_3 C11_3 H11_3 119.3 . . ?
C13_3 C12_3 C11_3 119.2(4) . . ?
C13_3 C12_3 C17_3 121.3(4) . . ?
C11_3 C12_3 C17_3 119.5(4) . . ?
C12_3 C13_3 C14_3 120.2(4) . . ?
C12_3 C13_3 H13_3 119.9 . . ?
C14_3 C13_3 H13_3 119.9 . . ?
C15_3 C14_3 C13_3 120.1(4) . . ?
C15_3 C14_3 C16_3 120.6(4) . . ?
C13_3 C14_3 C16_3 119.3(4) . . ?
C14_3 C15_3 C10_3 120.1(4) . . ?
C14_3 C15_3 H15_3 119.9 . . ?
C10_3 C15_3 H15_3 119.9 . . ?
O5_3 C16_3 C14_3 124.4(5) . . ?
O5_3 C16_3 H16_3 117.8 . . ?
C14_3 C16_3 H16_3 117.8 . . ?
C18_3 C17_3 C12_3 173.4(5) . . ?
C17_3 C18_3 C19_3 170.9(5) . . ?
C20_3 C19_3 C24_3 119.0(4) . . ?
C20_3 C19_3 C18_3 124.3(4) . . ?
C24_3 C19_3 C18_3 116.6(4) . . ?
C21_3 C20_3 C19_3 120.2(4) . . ?
C21_3 C20_3 H20_3 119.9 . . ?
C19_3 C20_3 H20_3 119.9 . . ?
C20_3 C21_3 C22_3 120.2(4) . . ?
C20_3 C21_3 H21_3 119.9 . . ?
C22_3 C21_3 H21_3 119.9 . . ?
C23_3 C22_3 C21_3 120.4(4) . . ?
C23_3 C22_3 H22_3 119.8 . . ?
C21_3 C22_3 H22_3 119.8 . . ?
C24_3 C23_3 C22_3 119.7(4) . . ?
C24_3 C23_3 C25_3 117.7(4) . . ?
C22_3 C23_3 C25_3 122.5(4) . . ?
C23_3 C24_3 C19_3 120.4(4) . . ?
C23_3 C24_3 H24_3 119.8 . . ?
C19_3 C24_3 H24_3 119.8 . . ?
O3_3 C25_3 O4_3 124.5(4) . . ?
O3_3 C25_3 C23_3 116.9(4) . . ?
O4_3 C25_3 C23_3 118.5(4) . . ?
C1_4 O1_4 Cu3 121.9(3) . . ?
O2_4 C1_4 O1_4 126.5(4) . . ?
O2_4 C1_4 C2_4 117.4(4) . . ?
O1_4 C1_4 C2_4 116.2(4) . . ?
C1_4 O2_4 Cu4 122.3(3) . . ?
C7_4 C2_4 C3_4 119.6(4) . . ?
C7_4 C2_4 C1_4 119.0(4) . . ?
C3_4 C2_4 C1_4 121.2(4) . . ?
C25_4 O3_4 Cu4_$2 123.3(3) . 2_556 ?
C4_4 C3_4 C2_4 120.0(4) . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C25_4 O4_4 Cu3_$2 122.9(3) . 2_556 ?
C3_4 C4_4 C5_4 120.6(4) . . ?
C3_4 C4_4 H4_4 119.7 . . ?
C5_4 C4_4 H4_4 119.7 . . ?
C6_4 C5_4 C4_4 120.1(4) . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C7_4 119.4(4) . . ?
C5_4 C6_4 C8_4 122.4(4) . . ?
C7_4 C6_4 C8_4 118.2(4) . . ?
C2_4 C7_4 C6_4 120.2(4) . . ?
C2_4 C7_4 H7_4 119.9 . . ?
C6_4 C7_4 H7_4 119.9 . . ?
C9_4 C8_4 C6_4 175.7(5) . . ?
C8_4 C9_4 C10_4 179.4(5) . . ?
C15_4 C10_4 C11_4 119.3(4) . . ?
C15_4 C10_4 C9_4 120.8(4) . . ?
C11_4 C10_4 C9_4 119.9(4) . . ?
C12_4 C11_4 C10_4 120.4(4) . . ?
C12_4 C11_4 H11_4 119.8 . . ?
C10_4 C11_4 H11_4 119.8 . . ?
C11_4 C12_4 C13_4 119.2(4) . . ?
C11_4 C12_4 C17_4 120.2(4) . . ?
C13_4 C12_4 C17_4 120.7(4) . . ?
C14_4 C13_4 C12_4 120.4(4) . . ?
C14_4 C13_4 H13_4 119.8 . . ?
C12_4 C13_4 H13_4 119.8 . . ?
C15_4 C14_4 C13_4 119.8(4) . . ?
C15_4 C14_4 C16_4 121.0(4) . . ?
C13_4 C14_4 C16_4 119.3(4) . . ?
C14_4 C15_4 C10_4 121.0(4) . . ?
C14_4 C15_4 H15_4 119.5 . . ?
C10_4 C15_4 H15_4 119.5 . . ?
O5_4 C16_4 C14_4 123.3(5) . . ?
O5_4 C16_4 H16_4 118.3 . . ?
C14_4 C16_4 H16_4 118.3 . . ?
C18_4 C17_4 C12_4 178.6(6) . . ?
C17_4 C18_4 C19_4 177.9(5) . . ?
C20_4 C19_4 C24_4 119.9(4) . . ?
C20_4 C19_4 C18_4 120.1(4) . . ?
C24_4 C19_4 C18_4 119.9(4) . . ?
C19_4 C20_4 C21_4 120.1(4) . . ?
C19_4 C20_4 H20_4 119.9 . . ?
C21_4 C20_4 H20_4 119.9 . . ?
C20_4 C21_4 C22_4 119.7(4) . . ?
C20_4 C21_4 H21_4 120.2 . . ?
C22_4 C21_4 H21_4 120.2 . . ?
C23_4 C22_4 C21_4 120.7(4) . . ?
C23_4 C22_4 H22_4 119.7 . . ?
C21_4 C22_4 H22_4 119.7 . . ?
C22_4 C23_4 C24_4 119.5(4) . . ?
C22_4 C23_4 C25_4 120.5(4) . . ?
C24_4 C23_4 C25_4 119.9(4) . . ?
C23_4 C24_4 C19_4 120.0(4) . . ?
C23_4 C24_4 H24_4 120.0 . . ?
C19_4 C24_4 H24_4 120.0 . . ?
O4_4 C25_4 O3_4 125.4(4) . . ?
O4_4 C25_4 C23_4 116.9(4) . . ?
O3_4 C25_4 C23_4 117.7(3) . . ?
C1_5 O1_5 Cu1 118.7(3) . . ?
C1_5 N1_5 C2_5 120.2(4) . . ?
C1_5 N1_5 C3_5 121.5(4) . . ?
C2_5 N1_5 C3_5 118.0(4) . . ?
O1_5 C1_5 N1_5 126.9(5) . . ?
O1_5 C1_5 H1_5 116.5 . . ?
N1_5 C1_5 H1_5 116.5 . . ?
N1_5 C2_5 H2A_5 109.5 . . ?
N1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
N1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
N1_5 C3_5 H3A_5 109.5 . . ?
N1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
N1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C1_6^b O1_6 Cu4 130.4(16) . . ?
C1_6^a O1_6 Cu4 117.5(9) . . ?
C1_6^a N1_6^a C2_6^a 124.6(15) . . ?
C1_6^a N1_6^a C3_6^a 123.6(14) . . ?
C2_6^a N1_6^a C3_6^a 110.3(15) . . ?
O1_6 C1_6^a N1_6^a 126.8(16) . . ?
O1_6 C1_6^a H1_6^a 116.6 . . ?
N1_6^a C1_6^a H1_6^a 116.6 . . ?
N1_6^a C2_6^a H2A_6^a 109.5 . . ?
N1_6^a C2_6^a H2B_6^a 109.5 . . ?
H2A_6^a C2_6^a H2B_6^a 109.5 . . ?
N1_6^a C2_6^a H2C_6^a 109.5 . . ?
H2A_6^a C2_6^a H2C_6^a 109.5 . . ?
H2B_6^a C2_6^a H2C_6^a 109.5 . . ?
N1_6^a C3_6^a H3A_6^a 109.5 . . ?
N1_6^a C3_6^a H3B_6^a 109.5 . . ?
H3A_6^a C3_6^a H3B_6^a 109.5 . . ?
N1_6^a C3_6^a H3C_6^a 109.5 . . ?
H3A_6^a C3_6^a H3C_6^a 109.5 . . ?
H3B_6^a C3_6^a H3C_6^a 109.5 . . ?
C1_6^b N1_6^b C3_6^b 118(3) . . ?
C1_6^b N1_6^b C2_6^b 138(3) . . ?
C3_6^b N1_6^b C2_6^b 105(2) . . ?
O1_6 C1_6^b N1_6^b 135(3) . . ?
O1_6 C1_6^b H1A_6^b 112.4 . . ?
N1_6^b C1_6^b H1A_6^b 112.4 . . ?
N1_6^b C2_6^b H2D_6^b 109.5 . . ?
N1_6^b C2_6^b H2E_6^b 109.5 . . ?
H2D_6^b C2_6^b H2E_6^b 109.5 . . ?
N1_6^b C2_6^b H2F_6^b 109.5 . . ?
H2D_6^b C2_6^b H2F_6^b 109.5 . . ?
H2E_6^b C2_6^b H2F_6^b 109.5 . . ?
N1_6^b C3_6^b H3D_6^b 109.5 . . ?
N1_6^b C3_6^b H3E_6^b 109.5 . . ?
H3D_6^b C3_6^b H3E_6^b 109.5 . . ?
N1_6^b C3_6^b H3F_6^b 109.5 . . ?
H3D_6^b C3_6^b H3F_6^b 109.5 . . ?
H3E_6^b C3_6^b H3F_6^b 109.5 . . ?
C1_7 O1_7 Cu3 116.6(3) . . ?
C1_7 N1_7 C3_7 121.5(4) . . ?
C1_7 N1_7 C2_7 120.2(4) . . ?
C3_7 N1_7 C2_7 118.3(4) . . ?
O1_7 C1_7 N1_7 125.2(4) . . ?
O1_7 C1_7 H1_7 117.4 . . ?
N1_7 C1_7 H1_7 117.4 . . ?
N1_7 C2_7 H2A_7 109.5 . . ?
N1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
N1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
N1_7 C3_7 H3A_7 109.5 . . ?
N1_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
N1_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.097


# 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 0.000 0.077 0.500 1937 475 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, MeOH'
####################################################################### 
# 
# 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_1e
_database_code_depnum_ccdc_archive 'CCDC 1969625'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-03-05 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         ?
_chemical_formula_sum            'C116 H84 Cu4 N4 O24'
_chemical_formula_weight         2172.03

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.0177(5)
_cell_length_b                   28.7314(8)
_cell_length_c                   17.0738(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.611(4)
_cell_angle_gamma                90
_cell_volume                     6436.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9287
_cell_measurement_theta_min      3.7500
_cell_measurement_theta_max      26.7830

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.714
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1695
_diffrn_reflns_number            57672
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.328
_diffrn_reflns_theta_max         28.199
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13776
_reflns_number_gt                9648
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)+(0.0631P)²+8.2285P] 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         13776
_refine_ls_number_parameters     761
_refine_ls_number_restraints     648
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_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 0.17190(3) 0.92066(2) 0.24927(2) 0.02493(11) Uani 1 1 d . U . . .
Cu2 Cu 0.25125(3) 0.87233(2) 0.38931(2) 0.02336(11) Uani 1 1 d . U . . .
C4 C 0.0016(7) 1.0279(3) 0.1958(6) 0.069(3) Uani 0.558(5) 1 d . U P . .
H4A^b H 0.073312 1.029952 0.206090 0.104 Uiso 0.558(5) 1 calc R U P A 2
H4B^b H -0.008895 1.015654 0.244467 0.104 Uiso 0.558(5) 1 calc R U P A 2
H4C^b H -0.028364 1.058316 0.183589 0.104 Uiso 0.558(5) 1 calc R U P A 2
O1_1 O -0.17805(18) 1.18029(8) -0.32089(14) 0.0323(5) Uani 1 1 d . U . . .
C1_1 C -0.1364(2) 1.17707(12) -0.2426(2) 0.0274(7) Uani 1 1 d . U . . .
O2_1 O -0.13054(19) 1.14124(8) -0.19974(14) 0.0361(6) Uani 1 1 d . U . . .
C2_1 C -0.0884(2) 1.22060(11) -0.1968(2) 0.0281(7) Uani 1 1 d . U . . .
O3_1 O 0.22377(17) 0.97402(7) 0.32213(15) 0.0314(5) Uani 1 1 d . U . . .
C3_1 C -0.0906(3) 1.26155(12) -0.2402(2) 0.0373(8) Uani 1 1 d . U . . .
H3_1 H -0.122927 1.262448 -0.298019 0.045 Uiso 1 1 calc R U . . .
O4_1 O 0.30857(17) 0.93256(7) 0.43723(14) 0.0301(5) Uani 1 1 d . U . . .
C4_1 C -0.0447(3) 1.30099(13) -0.1973(2) 0.0444(10) Uani 1 1 d . U . . .
H4_1 H -0.046930 1.328643 -0.226237 0.053 Uiso 1 1 calc R U . . .
O5_1 O 0.1933(2) 1.34431(10) 0.43557(18) 0.0598(9) Uani 1 1 d . U . . .
C5_1 C 0.0044(3) 1.29958(13) -0.1118(2) 0.0406(9) Uani 1 1 d . U . . .
H5_1 H 0.035904 1.326210 -0.083403 0.049 Uiso 1 1 calc R U . . .
C6_1 C 0.0072(3) 1.25866(12) -0.0680(2) 0.0335(8) Uani 1 1 d . U . . .
C7_1 C -0.0391(3) 1.21903(12) -0.1111(2) 0.0304(7) Uani 1 1 d . U . . .
H7_1 H -0.037015 1.191356 -0.082300 0.036 Uiso 1 1 calc R U . . .
C8_1 C 0.0555(3) 1.25710(12) 0.0222(2) 0.0369(8) Uani 1 1 d . U . . .
C9_1 C 0.0914(3) 1.25567(12) 0.0964(2) 0.0374(9) Uani 1 1 d . U . . .
C10_1 C 0.1326(3) 1.25555(12) 0.1861(2) 0.0336(8) Uani 1 1 d . U . . .
C11_1 C 0.1807(3) 1.21657(12) 0.2300(2) 0.0356(8) Uani 1 1 d . U . . .
H11_1 H 0.186666 1.189937 0.201123 0.043 Uiso 1 1 calc R U . . .
C12_1 C 0.2207(3) 1.21691(12) 0.3180(2) 0.0337(8) Uani 1 1 d . U . . .
C13_1 C 0.2112(3) 1.25693(12) 0.3607(2) 0.0335(8) Uani 1 1 d . U . . .
H13_1 H 0.237700 1.257571 0.418824 0.040 Uiso 1 1 calc R U . . .
C14_1 C 0.1625(3) 1.29557(12) 0.3168(2) 0.0333(8) Uani 1 1 d . U . . .
C15_1 C 0.1227(3) 1.29492(12) 0.2303(2) 0.0331(8) Uani 1 1 d . U . . .
H15_1 H 0.088969 1.321012 0.201307 0.040 Uiso 1 1 calc R U . . .
C16_1 C 0.1520(3) 1.33856(13) 0.3616(2) 0.0407(9) Uani 1 1 d . U . . .
H16_1 H 0.111156 1.362402 0.330506 0.049 Uiso 1 1 calc R U . . .
C17_1 C 0.2673(3) 1.17571(12) 0.3627(2) 0.0371(8) Uani 1 1 d . U . . .
C18_1 C 0.3035(3) 1.14069(12) 0.3989(2) 0.0367(8) Uani 1 1 d . U . . .
C19_1 C 0.3413(3) 1.09766(11) 0.4396(2) 0.0312(8) Uani 1 1 d . U . . .
C20_1 C 0.4208(3) 1.09596(12) 0.5166(2) 0.0347(8) Uani 1 1 d . U . . .
H20_1 H 0.454301 1.123127 0.540945 0.042 Uiso 1 1 calc R U . . .
C21_1 C 0.4497(3) 1.05370(12) 0.5566(2) 0.0359(8) Uani 1 1 d . U . . .
H21_1 H 0.501844 1.052787 0.608533 0.043 Uiso 1 1 calc R U . . .
C22_1 C 0.4024(3) 1.01273(12) 0.5207(2) 0.0331(8) Uani 1 1 d . U . . .
H22_1 H 0.421077 0.984636 0.549076 0.040 Uiso 1 1 calc R U . . .
C23_1 C 0.3268(2) 1.01398(11) 0.4418(2) 0.0272(7) Uani 1 1 d . U . . .
C24_1 C 0.2959(3) 1.05630(11) 0.4026(2) 0.0313(8) Uani 1 1 d . U . . .
H24_1 H 0.243837 1.057122 0.350576 0.038 Uiso 1 1 calc R U . . .
C25_1 C 0.2821(2) 0.96979(11) 0.3970(2) 0.0262(7) Uani 1 1 d . U . . .
O1_2 O 0.36191(17) 0.86092(8) 0.34595(14) 0.0315(5) Uani 1 1 d . U . . .
C1_2 C 0.3659(2) 0.88053(11) 0.2814(2) 0.0264(7) Uani 1 1 d . U . . .
O2_2 O 0.30552(18) 0.91125(8) 0.23957(15) 0.0335(6) Uani 1 1 d . U . . .
C2_2 C 0.4492(3) 0.86590(12) 0.2508(2) 0.0295(7) Uani 1 1 d . U . . .
O3_2 O -0.04777(17) 1.07867(8) -0.27813(15) 0.0333(5) Uani 1 1 d . U . . .
C3_2 C 0.5175(3) 0.83133(13) 0.2917(2) 0.0391(9) Uani 1 1 d . U . . .
H3_2 H 0.513136 0.817490 0.339615 0.047 Uiso 1 1 calc R U . . .
O4_2 O -0.12283(17) 1.11069(8) -0.40504(14) 0.0319(5) Uani 1 1 d . U . . .
C4_2 C 0.5921(3) 0.81755(15) 0.2610(3) 0.0488(10) Uani 1 1 d . U . . .
H4_2 H 0.637896 0.794303 0.288194 0.059 Uiso 1 1 calc R U . . .
O5_2 O 0.7801(2) 0.91914(13) -0.1615(2) 0.0732(10) Uani 1 1 d . U . . .
C5_2 C 0.5987(3) 0.83796(15) 0.1906(3) 0.0482(10) Uani 1 1 d . U . . .
H5_2 H 0.649750 0.828660 0.170934 0.058 Uiso 1 1 calc R U . . .
C6_2 C 0.5305(3) 0.87233(13) 0.1483(2) 0.0395(9) Uani 1 1 d . U . . .
C7_2 C 0.4563(3) 0.88640(12) 0.1800(2) 0.0335(8) Uani 1 1 d . U . . .
H7_2 H 0.410882 0.909896 0.153205 0.040 Uiso 1 1 calc R U . . .
C8_2 C 0.5384(3) 0.89431(14) 0.0752(3) 0.0437(9) Uani 1 1 d . U . . .
C9_2 C 0.5435(3) 0.91355(14) 0.0152(3) 0.0442(10) Uani 1 1 d . U . . .
C10_2 C 0.5466(3) 0.93706(14) -0.0575(2) 0.0405(9) Uani 1 1 d . U . . .
C11_2 C 0.4661(3) 0.96563(14) -0.1032(3) 0.0446(10) Uani 1 1 d . U . . .
H11_2 H 0.410205 0.968787 -0.086269 0.054 Uiso 1 1 calc R U . . .
C12_2 C 0.4672(3) 0.98956(14) -0.1737(2) 0.0409(9) Uani 1 1 d . U . . .
C13_2 C 0.5515(3) 0.98477(14) -0.1979(2) 0.0432(9) Uani 1 1 d . U . . .
H13_2 H 0.554111 1.001145 -0.244088 0.052 Uiso 1 1 calc R U . . .
C14_2 C 0.6317(3) 0.95584(14) -0.1540(2) 0.0418(9) Uani 1 1 d . U . . .
C15_2 C 0.6288(3) 0.93197(14) -0.0841(2) 0.0414(9) Uani 1 1 d . U . . .
H15_2 H 0.682390 0.912417 -0.054918 0.050 Uiso 1 1 calc R U . . .
C16_2 C 0.7173(3) 0.95061(17) -0.1845(3) 0.0540(11) Uani 1 1 d . U . . .
H16_2 H 0.723994 0.972140 -0.222937 0.065 Uiso 1 1 calc R U . . .
C17_2 C 0.3816(3) 1.01699(14) -0.2217(3) 0.0424(9) Uani 1 1 d . U . . .
C18_2 C 0.3097(3) 1.03927(13) -0.2631(2) 0.0388(9) Uani 1 1 d . U . . .
C19_2 C 0.2266(3) 1.06627(12) -0.3162(2) 0.0356(8) Uani 1 1 d . U . . .
C20_2 C 0.2393(3) 1.09239(14) -0.3808(3) 0.0446(10) Uani 1 1 d . U . . .
H20_2 H 0.302359 1.092928 -0.387396 0.054 Uiso 1 1 calc R U . . .
C21_2 C 0.1595(3) 1.11729(14) -0.4347(3) 0.0487(10) Uani 1 1 d . U . . .
H21_2 H 0.169000 1.134674 -0.477300 0.058 Uiso 1 1 calc R U . . .
C22_2 C 0.0651(3) 1.11666(12) -0.4259(2) 0.0371(9) Uani 1 1 d . U . . .
H22_2 H 0.010860 1.133079 -0.463111 0.045 Uiso 1 1 calc R U . . .
C23_2 C 0.0518(3) 1.09148(11) -0.3614(2) 0.0294(7) Uani 1 1 d . U . . .
C24_2 C 0.1330(3) 1.06658(11) -0.3063(2) 0.0307(8) Uani 1 1 d . U . . .
H24_2 H 0.124073 1.050056 -0.262535 0.037 Uiso 1 1 calc R U . . .
C25_2 C -0.0481(2) 1.09369(10) -0.3478(2) 0.0264(7) Uani 1 1 d . U . . .
O1_3 O 0.32746(18) 0.83628(9) 0.50163(15) 0.0380(6) Uani 1 1 d D U . . .
C2_3 C 0.3020(3) 0.80769(15) 0.5429(3) 0.0523(11) Uani 1 1 d D U . . .
C3_3 C 0.1963(3) 0.79057(19) 0.5177(3) 0.0769(16) Uani 1 1 d D U . . .
H3A_3 H 0.158507 0.800968 0.461887 0.115 Uiso 1 1 calc R U . . .
H3B_3 H 0.165193 0.802433 0.555460 0.115 Uiso 1 1 calc R U . . .
H3C_3 H 0.196477 0.757173 0.519205 0.115 Uiso 1 1 calc R U . . .
N1_3^a N 0.3623(13) 0.8008(8) 0.6226(9) 0.076(5) Uani 0.40(3) 1 d D U P B 1
C4_3^a C 0.4622(14) 0.8229(11) 0.6574(10) 0.091(8) Uani 0.40(3) 1 d D U P B 1
H4A_3^a H 0.474434 0.841366 0.615018 0.137 Uiso 0.40(3) 1 calc R U P B 1
H4B_3^a H 0.513942 0.799453 0.676776 0.137 Uiso 0.40(3) 1 calc R U P B 1
H4C_3^a H 0.463946 0.842573 0.703427 0.137 Uiso 0.40(3) 1 calc R U P B 1
C5_3^a C 0.331(2) 0.7696(12) 0.6769(15) 0.127(12) Uani 0.40(3) 1 d D U P B 1
H5A_3^a H 0.259930 0.774433 0.667786 0.191 Uiso 0.40(3) 1 calc R U P B 1
H5B_3^a H 0.370554 0.775955 0.734358 0.191 Uiso 0.40(3) 1 calc R U P B 1
H5C_3^a H 0.341246 0.737853 0.664144 0.191 Uiso 0.40(3) 1 calc R U P B 1
N1_3^b N 0.3738(8) 0.7842(6) 0.6038(10) 0.103(5) Uani 0.60(3) 1 d D U P B 2
C4_3^b C 0.4820(9) 0.7948(10) 0.6219(17) 0.140(11) Uani 0.60(3) 1 d D U P B 2
H4D_3^b H 0.509925 0.772991 0.593290 0.210 Uiso 0.60(3) 1 calc R U P B 2
H4E_3^b H 0.518275 0.792663 0.681105 0.210 Uiso 0.60(3) 1 calc R U P B 2
H4F_3^b H 0.488402 0.825795 0.603226 0.210 Uiso 0.60(3) 1 calc R U P B 2
C5_3^b C 0.3534(14) 0.7480(8) 0.6570(16) 0.144(10) Uani 0.60(3) 1 d D U P B 2
H5D_3^b H 0.282276 0.748323 0.649787 0.216 Uiso 0.60(3) 1 calc R U P B 2
H5E_3^b H 0.393177 0.754133 0.714581 0.216 Uiso 0.60(3) 1 calc R U P B 2
H5F_3^b H 0.371305 0.718119 0.641363 0.216 Uiso 0.60(3) 1 calc R U P B 2
O1_4^a O 0.1153(7) 0.9484(3) 0.1229(5) 0.043(2) Uani 0.442(5) 1 d D U P A 1
N1_4^a N 0.0856(7) 0.8988(3) 0.0122(5) 0.073(3) Uani 0.442(5) 1 d D U P A 1
C2_4^a C 0.0549(8) 0.9289(3) 0.0602(5) 0.053(3) Uani 0.442(5) 1 d D U P A 1
C3_4^a C -0.0586(10) 0.9377(9) 0.0292(14) 0.110(9) Uani 0.442(5) 1 d D U P A 1
H3A_4^a H -0.080353 0.949210 -0.027182 0.165 Uiso 0.442(5) 1 calc R U P A 1
H3B_4^a H -0.073886 0.960260 0.064464 0.165 Uiso 0.442(5) 1 calc R U P A 1
H3C_4^a H -0.093661 0.909144 0.030453 0.165 Uiso 0.442(5) 1 calc R U P A 1
C4_4^a C 0.1924(7) 0.8832(5) 0.0231(9) 0.093(5) Uani 0.442(5) 1 d D U P A 1
H4A_4^a H 0.193449 0.850048 0.017046 0.140 Uiso 0.442(5) 1 calc R U P A 1
H4B_4^a H 0.237948 0.891966 0.077714 0.140 Uiso 0.442(5) 1 calc R U P A 1
H4C_4^a H 0.213661 0.897821 -0.018665 0.140 Uiso 0.442(5) 1 calc R U P A 1
C5_4^a C 0.0202(13) 0.8737(4) -0.0629(7) 0.121(7) Uani 0.442(5) 1 d D U P A 1
H5A_4^a H 0.062051 0.856269 -0.086385 0.181 Uiso 0.442(5) 1 calc R U P A 1
H5B_4^a H -0.020287 0.895602 -0.103407 0.181 Uiso 0.442(5) 1 calc R U P A 1
H5C_4^a H -0.023845 0.852751 -0.047661 0.181 Uiso 0.442(5) 1 calc R U P A 1
O1_4^b O 0.1047(6) 0.9655(3) 0.1451(5) 0.0431(18) Uani 0.558(5) 1 d D U P A 2
N1_4^b N -0.0502(6) 0.9945(3) 0.1186(6) 0.094(3) Uani 0.558(5) 1 d D U P A 2
C2_4^b C 0.0120(6) 0.9657(3) 0.1041(5) 0.070(3) Uani 0.558(5) 1 d D U P A 2
C3_4^b C -0.0412(10) 0.9340(5) 0.0328(7) 0.090(6) Uani 0.558(5) 1 d D U P A 2
H3D_4^b H -0.036682 0.946550 -0.017891 0.135 Uiso 0.558(5) 1 calc R U P A 2
H3E_4^b H -0.111565 0.931194 0.027186 0.135 Uiso 0.558(5) 1 calc R U P A 2
H3F_4^b H -0.009651 0.903857 0.043191 0.135 Uiso 0.558(5) 1 calc R U P A 2
C5_4^b C -0.1638(7) 0.9983(5) 0.0746(9) 0.124(5) Uani 0.558(5) 1 d D U P A 2
H5D_4^b H -0.181694 0.986899 0.018367 0.187 Uiso 0.558(5) 1 calc R U P A 2
H5E_4^b H -0.184141 1.030239 0.073407 0.187 Uiso 0.558(5) 1 calc R U P A 2
H5F_4^b H -0.197860 0.980063 0.103938 0.187 Uiso 0.558(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3_1 1.947(2) . ?
Cu1 O2_2 1.956(2) . ?
Cu1 O2_1_$1 1.967(2) 3_575 ?
Cu1 O3_2_$1 1.968(2) 3_575 ?
Cu1 O1_4^b 2.129(8) . ?
Cu1 O1_4^a 2.172(9) . ?
Cu1 Cu2 2.6476(5) . ?
Cu2 O4_1 1.961(2) . ?
Cu2 O1_1_$1 1.965(2) 3_575 ?
Cu2 O1_2 1.967(2) . ?
Cu2 O4_2_$1 1.972(2) 3_575 ?
Cu2 O1_3 2.109(2) . ?
C4 N1_4^b 1.584(13) . ?
O1_1 C1_1 1.259(4) . ?
C1_1 O2_1 1.249(4) . ?
C1_1 C2_1 1.503(4) . ?
C2_1 C7_1 1.381(5) . ?
C2_1 C3_1 1.385(5) . ?
O3_1 C25_1 1.258(4) . ?
C3_1 C4_1 1.379(5) . ?
O4_1 C25_1 1.254(4) . ?
C4_1 C5_1 1.378(5) . ?
O5_1 C16_1 1.201(4) . ?
C5_1 C6_1 1.387(5) . ?
C6_1 C7_1 1.387(5) . ?
C6_1 C8_1 1.448(5) . ?
C8_1 C9_1 1.188(5) . ?
C9_1 C10_1 1.433(5) . ?
C10_1 C11_1 1.384(5) . ?
C10_1 C15_1 1.394(5) . ?
C11_1 C12_1 1.406(5) . ?
C12_1 C13_1 1.393(5) . ?
C12_1 C17_1 1.435(5) . ?
C13_1 C14_1 1.378(5) . ?
C14_1 C15_1 1.384(5) . ?
C14_1 C16_1 1.487(5) . ?
C17_1 C18_1 1.197(5) . ?
C18_1 C19_1 1.426(5) . ?
C19_1 C24_1 1.391(5) . ?
C19_1 C20_1 1.393(5) . ?
C20_1 C21_1 1.382(5) . ?
C21_1 C22_1 1.383(5) . ?
C22_1 C23_1 1.391(5) . ?
C23_1 C24_1 1.382(5) . ?
C23_1 C25_1 1.501(4) . ?
O1_2 C1_2 1.257(4) . ?
C1_2 O2_2 1.257(4) . ?
C1_2 C2_2 1.498(5) . ?
C2_2 C7_2 1.378(5) . ?
C2_2 C3_2 1.385(5) . ?
O3_2 C25_2 1.263(4) . ?
C3_2 C4_2 1.383(5) . ?
O4_2 C25_2 1.253(4) . ?
C4_2 C5_2 1.369(6) . ?
O5_2 C16_2 1.226(5) . ?
C5_2 C6_2 1.388(5) . ?
C6_2 C7_2 1.392(5) . ?
C6_2 C8_2 1.437(5) . ?
C8_2 C9_2 1.188(5) . ?
C9_2 C10_2 1.428(5) . ?
C10_2 C15_2 1.386(5) . ?
C10_2 C11_2 1.392(5) . ?
C11_2 C12_2 1.390(5) . ?
C12_2 C13_2 1.389(5) . ?
C12_2 C17_2 1.428(5) . ?
C13_2 C14_2 1.388(5) . ?
C14_2 C15_2 1.390(5) . ?
C14_2 C16_2 1.474(5) . ?
C17_2 C18_2 1.193(5) . ?
C18_2 C19_2 1.427(5) . ?
C19_2 C24_2 1.382(5) . ?
C19_2 C20_2 1.396(5) . ?
C20_2 C21_2 1.372(5) . ?
C21_2 C22_2 1.384(5) . ?
C22_2 C23_2 1.383(5) . ?
C23_2 C24_2 1.392(5) . ?
C23_2 C25_2 1.500(5) . ?
O1_3 C2_3 1.214(4) . ?
C2_3 N1_3^a 1.341(14) . ?
C2_3 N1_3^b 1.347(10) . ?
C2_3 C3_3 1.474(6) . ?
N1_3^a C4_3^a 1.461(14) . ?
N1_3^a C5_3^a 1.465(14) . ?
N1_3^b C4_3^b 1.469(11) . ?
N1_3^b C5_3^b 1.473(11) . ?
O1_4^a C2_4^a 1.240(10) . ?
N1_4^a C2_4^a 1.360(11) . ?
N1_4^a C5_4^a 1.477(11) . ?
N1_4^a C4_4^a 1.510(11) . ?
C2_4^a C3_4^a 1.511(11) . ?
O1_4^b C2_4^b 1.240(9) . ?
N1_4^b C2_4^b 1.289(11) . ?
N1_4^b C5_4^b 1.506(10) . ?
C2_4^b C3_4^b 1.492(11) . ?

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
O3_1 Cu1 O2_2 90.55(10) . . ?
O3_1 Cu1 O2_1_$1 166.91(10) . 3_575 ?
O2_2 Cu1 O2_1_$1 89.13(11) . 3_575 ?
O3_1 Cu1 O3_2_$1 89.81(10) . 3_575 ?
O2_2 Cu1 O3_2_$1 168.41(10) . 3_575 ?
O2_1 Cu1 O3_2_$1 87.91(10) 3_575 3_575 ?
O3_1 Cu1 O1_4^b 90.8(2) . . ?
O2_2 Cu1 O1_4^b 99.7(2) . . ?
O2_1 Cu1 O1_4^b 102.2(2) 3_575 . ?
O3_2 Cu1 O1_4^b 91.9(2) 3_575 . ?
O3_1 Cu1 O1_4^a 105.7(2) . . ?
O2_2 Cu1 O1_4^a 89.6(3) . . ?
O2_1 Cu1 O1_4^a 87.4(2) 3_575 . ?
O3_2 Cu1 O1_4^a 101.5(3) 3_575 . ?
O3_1 Cu1 Cu2 83.81(7) . . ?
O2_2 Cu1 Cu2 83.89(7) . . ?
O2_1 Cu1 Cu2 83.14(7) 3_575 . ?
O3_2 Cu1 Cu2 84.63(7) 3_575 . ?
O1_4^b Cu1 Cu2 173.57(19) . . ?
O1_4^a Cu1 Cu2 168.6(3) . . ?
O4_1 Cu2 O1_1_$1 168.12(9) . 3_575 ?
O4_1 Cu2 O1_2 92.43(10) . . ?
O1_1 Cu2 O1_2 87.93(10) 3_575 . ?
O4_1 Cu2 O4_2_$1 89.12(10) . 3_575 ?
O1_1 Cu2 O4_2_$1 87.74(10) 3_575 3_575 ?
O1_2 Cu2 O4_2_$1 166.09(9) . 3_575 ?
O4_1 Cu2 O1_3 92.98(10) . . ?
O1_1 Cu2 O1_3 98.86(10) 3_575 . ?
O1_2 Cu2 O1_3 92.65(10) . . ?
O4_2 Cu2 O1_3 101.08(10) 3_575 . ?
O4_1 Cu2 Cu1 83.92(7) . . ?
O1_1 Cu2 Cu1 84.33(7) 3_575 . ?
O1_2 Cu2 Cu1 83.32(7) . . ?
O4_2 Cu2 Cu1 83.10(7) 3_575 . ?
O1_3 Cu2 Cu1 174.79(7) . . ?
C1_1 O1_1 Cu2_$1 121.6(2) . 3_575 ?
O2_1 C1_1 O1_1 126.4(3) . . ?
O2_1 C1_1 C2_1 117.1(3) . . ?
O1_1 C1_1 C2_1 116.5(3) . . ?
C1_1 O2_1 Cu1_$1 123.0(2) . 3_575 ?
C7_1 C2_1 C3_1 120.2(3) . . ?
C7_1 C2_1 C1_1 119.3(3) . . ?
C3_1 C2_1 C1_1 120.4(3) . . ?
C25_1 O3_1 Cu1 122.4(2) . . ?
C4_1 C3_1 C2_1 119.7(3) . . ?
C25_1 O4_1 Cu2 121.7(2) . . ?
C5_1 C4_1 C3_1 120.3(4) . . ?
C4_1 C5_1 C6_1 120.4(3) . . ?
C7_1 C6_1 C5_1 119.3(3) . . ?
C7_1 C6_1 C8_1 119.7(3) . . ?
C5_1 C6_1 C8_1 120.9(3) . . ?
C2_1 C7_1 C6_1 120.1(3) . . ?
C9_1 C8_1 C6_1 177.4(4) . . ?
C8_1 C9_1 C10_1 177.8(4) . . ?
C11_1 C10_1 C15_1 119.1(3) . . ?
C11_1 C10_1 C9_1 121.1(3) . . ?
C15_1 C10_1 C9_1 119.8(3) . . ?
C10_1 C11_1 C12_1 120.5(3) . . ?
C13_1 C12_1 C11_1 119.3(3) . . ?
C13_1 C12_1 C17_1 120.8(3) . . ?
C11_1 C12_1 C17_1 119.9(3) . . ?
C14_1 C13_1 C12_1 120.1(3) . . ?
C13_1 C14_1 C15_1 120.4(3) . . ?
C13_1 C14_1 C16_1 120.7(3) . . ?
C15_1 C14_1 C16_1 119.0(3) . . ?
C14_1 C15_1 C10_1 120.6(3) . . ?
O5_1 C16_1 C14_1 123.8(4) . . ?
C18_1 C17_1 C12_1 178.1(4) . . ?
C17_1 C18_1 C19_1 176.8(4) . . ?
C24_1 C19_1 C20_1 119.0(3) . . ?
C24_1 C19_1 C18_1 119.1(3) . . ?
C20_1 C19_1 C18_1 121.8(3) . . ?
C21_1 C20_1 C19_1 119.7(3) . . ?
C20_1 C21_1 C22_1 121.2(3) . . ?
C21_1 C22_1 C23_1 119.3(3) . . ?
C24_1 C23_1 C22_1 119.6(3) . . ?
C24_1 C23_1 C25_1 119.6(3) . . ?
C22_1 C23_1 C25_1 120.7(3) . . ?
C23_1 C24_1 C19_1 121.1(3) . . ?
O4_1 C25_1 O3_1 126.9(3) . . ?
O4_1 C25_1 C23_1 116.9(3) . . ?
O3_1 C25_1 C23_1 116.2(3) . . ?
C1_2 O1_2 Cu2 122.7(2) . . ?
O1_2 C1_2 O2_2 125.7(3) . . ?
O1_2 C1_2 C2_2 117.5(3) . . ?
O2_2 C1_2 C2_2 116.8(3) . . ?
C1_2 O2_2 Cu1 121.5(2) . . ?
C7_2 C2_2 C3_2 120.0(3) . . ?
C7_2 C2_2 C1_2 119.4(3) . . ?
C3_2 C2_2 C1_2 120.6(3) . . ?
C25_2 O3_2 Cu1_$1 121.4(2) . 3_575 ?
C4_2 C3_2 C2_2 119.5(3) . . ?
C25_2 O4_2 Cu2_$1 122.9(2) . 3_575 ?
C5_2 C4_2 C3_2 120.3(4) . . ?
C4_2 C5_2 C6_2 120.9(4) . . ?
C5_2 C6_2 C7_2 118.5(3) . . ?
C5_2 C6_2 C8_2 121.0(4) . . ?
C7_2 C6_2 C8_2 120.5(3) . . ?
C2_2 C7_2 C6_2 120.7(3) . . ?
C9_2 C8_2 C6_2 178.1(4) . . ?
C8_2 C9_2 C10_2 178.4(4) . . ?
C15_2 C10_2 C11_2 118.8(4) . . ?
C15_2 C10_2 C9_2 121.2(4) . . ?
C11_2 C10_2 C9_2 120.0(4) . . ?
C12_2 C11_2 C10_2 121.5(4) . . ?
C13_2 C12_2 C11_2 118.6(3) . . ?
C13_2 C12_2 C17_2 121.0(4) . . ?
C11_2 C12_2 C17_2 120.4(4) . . ?
C14_2 C13_2 C12_2 120.8(4) . . ?
C13_2 C14_2 C15_2 119.7(4) . . ?
C13_2 C14_2 C16_2 118.5(4) . . ?
C15_2 C14_2 C16_2 121.8(4) . . ?
C10_2 C15_2 C14_2 120.6(4) . . ?
O5_2 C16_2 C14_2 122.9(4) . . ?
C18_2 C17_2 C12_2 178.6(5) . . ?
C17_2 C18_2 C19_2 176.6(4) . . ?
C24_2 C19_2 C20_2 118.9(3) . . ?
C24_2 C19_2 C18_2 121.6(3) . . ?
C20_2 C19_2 C18_2 119.5(3) . . ?
C21_2 C20_2 C19_2 120.6(4) . . ?
C20_2 C21_2 C22_2 120.3(4) . . ?
C23_2 C22_2 C21_2 119.7(3) . . ?
C22_2 C23_2 C24_2 120.0(3) . . ?
C22_2 C23_2 C25_2 119.7(3) . . ?
C24_2 C23_2 C25_2 120.2(3) . . ?
C19_2 C24_2 C23_2 120.4(3) . . ?
O4_2 C25_2 O3_2 126.3(3) . . ?
O4_2 C25_2 C23_2 117.7(3) . . ?
O3_2 C25_2 C23_2 115.9(3) . . ?
C2_3 O1_3 Cu2 134.5(3) . . ?
O1_3 C2_3 N1_3^a 118.7(9) . . ?
O1_3 C2_3 N1_3^b 119.6(6) . . ?
O1_3 C2_3 C3_3 121.8(4) . . ?
N1_3^a C2_3 C3_3 117.2(8) . . ?
N1_3^b C2_3 C3_3 117.4(6) . . ?
C2_3 N1_3^a C4_3^a 121.3(13) . . ?
C2_3 N1_3^a C5_3^a 120.7(14) . . ?
C4_3^a N1_3^a C5_3^a 118.0(14) . . ?
C2_3 N1_3^b C4_3^b 119.6(9) . . ?
C2_3 N1_3^b C5_3^b 125.1(10) . . ?
C4_3^b N1_3^b C5_3^b 115.3(10) . . ?
C2_4^a O1_4^a Cu1 126.3(7) . . ?
C2_4^a N1_4^a C5_4^a 127.0(11) . . ?
C2_4^a N1_4^a C4_4^a 128.7(9) . . ?
C5_4^a N1_4^a C4_4^a 104.3(10) . . ?
O1_4^a C2_4^a N1_4^a 122.8(10) . . ?
O1_4^a C2_4^a C3_4^a 122.8(11) . . ?
N1_4^a C2_4^a C3_4^a 114.4(10) . . ?
C2_4^b O1_4^b Cu1 122.8(7) . . ?
C2_4^b N1_4^b C5_4^b 128.2(11) . . ?
C2_4^b N1_4^b C4 114.0(7) . . ?
C5_4^b N1_4^b C4 117.8(9) . . ?
O1_4^b C2_4^b N1_4^b 122.7(9) . . ?
O1_4^b C2_4^b C3_4^b 125.6(10) . . ?
N1_4^b C2_4^b C3_4^b 111.8(9) . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.075



# 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 0.000 0.000 0.500 881 174 ' '
2 0.000 0.500 1.000 881 174 ' '
3 0.358 0.541 0.537 11 -1 ' '
4 0.358 0.959 0.037 11 -1 ' '
5 0.641 0.041 0.963 11 -1 ' '
6 0.641 0.459 0.463 11 -1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMA, ether'
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1969621'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-03-05 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         ?
_chemical_formula_sum            'C53 H31 Cu2 N O12'
_chemical_formula_weight         1000.87

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

_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                   25.8186(7)
_cell_length_b                   22.6806(6)
_cell_length_c                   27.2079(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.690(3)
_cell_angle_gamma                90
_cell_volume                     15000.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8569
_cell_measurement_theta_min      3.6060
_cell_measurement_theta_max      24.0970

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.886
_exptl_crystal_F_000             4080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.608
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.97362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1695
_diffrn_reflns_number            56310
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.346
_diffrn_reflns_theta_max         27.771
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             15144
_reflns_number_gt                9097
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0880P)²+69.6675P] 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         15144
_refine_ls_number_parameters     688
_refine_ls_number_restraints     816
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2289
_refine_ls_wR_factor_gt          0.2011
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.025
_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 0.500000 0.82372(3) 0.500000 0.0576(3) Uani 1 2 d S TU P . .
O1 O 0.500000 0.6124(2) 0.500000 0.0686(17) Uani 1 2 d S T P . .
O01Y O 0.5427(5) 0.8862(4) 0.6924(4) 0.213(5) Uani 1 1 d . U . . .
Cu2 Cu 0.500000 0.70685(3) 0.500000 0.02756(19) Uani 1 2 d S TU P C .
O2 O 0.4015(2) 0.500000 0.9788(3) 0.122(3) Uani 1 2 d S T P . .
Cu3 Cu 0.79409(3) 0.500000 1.09417(3) 0.0560(3) Uani 1 2 d S TU P . .
Cu4 Cu 0.31454(3) 0.500000 0.94359(3) 0.0391(2) Uani 1 2 d S TU P . .
O1_1 O 0.21846(16) 0.5599(2) 0.85953(14) 0.0703(13) Uani 1 1 d D U . . .
C1_1 C 0.2650(2) 0.5757(3) 0.8586(2) 0.0579(15) Uani 1 1 d D U . . .
O2_1 O 0.31091(15) 0.55972(18) 0.89002(13) 0.0540(10) Uani 1 1 d D U . . .
C2_1 C 0.2642(2) 0.6159(3) 0.81455(19) 0.073(2) Uani 1 1 d D U . . .
O3_1 O 0.69849(14) 0.55997(17) 1.01005(12) 0.0485(9) Uani 1 1 d D U . . .
C3_1 C 0.2144(2) 0.6292(4) 0.7759(2) 0.099(3) Uani 1 1 d D U . . .
H3_1 H 0.181625 0.614585 0.778144 0.119 Uiso 1 1 calc R U . . .
O4_1 O 0.79102(14) 0.5596(2) 1.04174(13) 0.0598(11) Uani 1 1 d D U . . .
C4_1 C 0.2139(3) 0.6640(4) 0.7344(3) 0.124(4) Uani 1 1 d D U . . .
H4_1 H 0.180653 0.673011 0.708570 0.149 Uiso 1 1 calc R U . . .
C5_1 C 0.2623(3) 0.6855(4) 0.7308(3) 0.117(3) Uani 1 1 d D U . . .
H5_1 H 0.261481 0.708434 0.702177 0.141 Uiso 1 1 calc R U . . .
C6_1 C 0.3125(2) 0.6733(3) 0.7694(2) 0.078(2) Uani 1 1 d D U . . .
C7_1 C 0.3131(2) 0.6379(3) 0.81140(19) 0.0648(17) Uani 1 1 d D U . . .
H7_1 H 0.346335 0.629035 0.837305 0.078 Uiso 1 1 calc R U . . .
C8_1 C 0.3633(2) 0.6967(3) 0.7662(2) 0.084(2) Uani 1 1 d D U . . .
C9_1 C 0.4049(2) 0.7156(3) 0.7634(2) 0.073(2) Uani 1 1 d D U . . .
C10_1 C 0.4555(2) 0.7399(3) 0.7618(2) 0.0737(19) Uani 1 1 d D U . . .
C11_1 C 0.5053(2) 0.7197(2) 0.7963(2) 0.0666(18) Uani 1 1 d D U . . .
H11_1 H 0.505590 0.689851 0.819885 0.080 Uiso 1 1 calc R U . . .
C12_1 C 0.5546(2) 0.7437(2) 0.7959(2) 0.0703(18) Uani 1 1 d D U . . .
C13_1 C 0.5537(3) 0.7889(3) 0.7607(3) 0.089(2) Uani 1 1 d D U . . .
H13_1 H 0.586613 0.805599 0.760721 0.106 Uiso 1 1 calc R U . . .
C14_1 C 0.5049(3) 0.8090(3) 0.7260(3) 0.097(3) Uani 1 1 d D U . . .
C15_1 C 0.4559(3) 0.7840(3) 0.7261(3) 0.095(3) Uani 1 1 d D U . . .
H15_1 H 0.422866 0.796763 0.702076 0.114 Uiso 1 1 calc R U . . .
C16_1 C 0.5008(5) 0.8581(4) 0.6882(4) 0.152(5) Uani 1 1 d D U . . .
H16_1 H 0.467586 0.867126 0.662416 0.182 Uiso 1 1 calc R U . . .
C17_1 C 0.6055(2) 0.7216(3) 0.8312(2) 0.0730(19) Uani 1 1 d D U . . .
C18_1 C 0.6485(2) 0.7043(3) 0.8608(2) 0.0715(19) Uani 1 1 d D U . . .
C19_1 C 0.6994(2) 0.6822(3) 0.89638(18) 0.0687(18) Uani 1 1 d D U . . .
C20_1 C 0.7504(2) 0.7005(3) 0.8940(2) 0.092(3) Uani 1 1 d D U . . .
H20_1 H 0.751750 0.727940 0.869121 0.110 Uiso 1 1 calc R U . . .
C21_1 C 0.7986(2) 0.6778(3) 0.9285(2) 0.095(3) Uani 1 1 d D U . . .
H21_1 H 0.832167 0.690218 0.926592 0.114 Uiso 1 1 calc R U . . .
C22_1 C 0.7975(2) 0.6369(3) 0.96589(18) 0.073(2) Uani 1 1 d D U . . .
H22_1 H 0.830167 0.621582 0.988795 0.088 Uiso 1 1 calc R U . . .
C23_1 C 0.74704(19) 0.6189(2) 0.96882(16) 0.0535(15) Uani 1 1 d D U . . .
C24_1 C 0.6987(2) 0.6416(2) 0.93430(17) 0.0555(15) Uani 1 1 d D U . . .
H24_1 H 0.665145 0.629383 0.936559 0.067 Uiso 1 1 calc R U . . .
C25_1 C 0.7457(2) 0.5764(2) 1.01038(17) 0.0477(13) Uani 1 1 d D U . . .
O5_2^a O 0.8804(7) 0.5326(12) 0.3241(10) 0.271(13) Uani 0.5 1 d D U P A -1
C16_2^a C 0.8582(8) 0.4919(13) 0.3335(10) 0.232(11) Uani 0.5 1 d D U P A -1
H16_2^a H 0.870267 0.454062 0.329701 0.278 Uiso 0.5 1 calc R U P A -1
O1_2 O 0.5540(2) 0.8134(2) 0.46511(15) 0.0819(15) Uani 1 1 d D U . . .
C1_2 C 0.5726(2) 0.7646(3) 0.45792(18) 0.0681(17) Uani 1 1 d D U . . .
O2_2 O 0.55994(14) 0.71485(18) 0.47210(13) 0.0549(10) Uani 1 1 d D U . . .
C2_2 C 0.6144(2) 0.7630(3) 0.43113(19) 0.099(3) Uani 1 1 d D U . . .
C3_2 C 0.6315(3) 0.8149(3) 0.4147(2) 0.125(4) Uani 1 1 d D U . . .
H3_2 H 0.617255 0.850688 0.420894 0.149 Uiso 1 1 calc R U . . .
C4_2 C 0.6696(3) 0.8138(4) 0.3892(2) 0.164(5) Uani 1 1 d D U . . .
H4_2 H 0.680488 0.848887 0.377885 0.197 Uiso 1 1 calc R U . . .
C5_2 C 0.6916(3) 0.7611(4) 0.3804(3) 0.168(4) Uani 1 1 d D U . . .
H5_2 H 0.717219 0.760715 0.363227 0.202 Uiso 1 1 calc R U . . .
C6_2 C 0.6754(3) 0.7089(4) 0.3971(2) 0.142(3) Uani 1 1 d D U . . .
C7_2 C 0.6360(2) 0.7099(4) 0.4216(2) 0.106(3) Uani 1 1 d D U . . .
H7_2 H 0.624019 0.674719 0.431614 0.128 Uiso 1 1 calc R U . . .
C8_2 C 0.6976(4) 0.6534(4) 0.3885(3) 0.153(4) Uani 1 1 d D U . . .
C9_2 C 0.7176(4) 0.6083(4) 0.3820(4) 0.157(4) Uani 1 1 d D U . . .
C10_2 C 0.7414(3) 0.5532(4) 0.3751(3) 0.162(4) Uani 1 1 d D U . . .
C11_2 C 0.7186(5) 0.500000 0.3828(5) 0.155(5) Uani 1 2 d DS TU P . .
H11_2 H 0.687844 0.500000 0.393181 0.186 Uiso 1 2 calc R U P . .
C14_2 C 0.8110(6) 0.500000 0.3513(8) 0.202(9) Uani 1 2 d DS TU P . .
C15_2 C 0.7879(3) 0.5528(5) 0.3598(4) 0.176(6) Uani 1 1 d D U . . .
H15_2 H 0.803600 0.588328 0.355211 0.212 Uiso 1 1 calc R U . . .
O5_3^a O 0.8693(4) 0.5347(4) 0.9129(4) 0.103(4) Uani 0.5 1 d D U P B -1
C16_3^a C 0.8397(5) 0.4930(10) 0.8993(5) 0.100(5) Uani 0.5 1 d D U P B -1
H16_3^a H 0.849010 0.456956 0.916192 0.120 Uiso 0.5 1 calc R U P B -1
O1_3 O 0.55815(18) 0.81513(15) 0.56805(12) 0.0581(11) Uani 1 1 d D U . . .
C1_3 C 0.5706(2) 0.7661(2) 0.59031(16) 0.0424(12) Uani 1 1 d D U . . .
O2_3 O 0.55149(14) 0.71690(14) 0.57123(11) 0.0414(8) Uani 1 1 d D U . . .
C2_3 C 0.61108(19) 0.7658(2) 0.64458(15) 0.0433(12) Uani 1 1 d D U . . .
C3_3 C 0.6333(2) 0.8179(2) 0.66870(17) 0.0543(15) Uani 1 1 d D U . . .
H3_3 H 0.623443 0.853585 0.651146 0.065 Uiso 1 1 calc R U . . .
C4_3 C 0.6706(2) 0.8169(3) 0.71931(19) 0.0660(18) Uani 1 1 d D U . . .
H4_3 H 0.685082 0.852116 0.735770 0.079 Uiso 1 1 calc R U . . .
C5_3 C 0.6861(2) 0.7646(3) 0.74520(19) 0.0642(17) Uani 1 1 d D U . . .
H5_3 H 0.711222 0.764420 0.778997 0.077 Uiso 1 1 calc R U . . .
C6_3 C 0.6643(2) 0.7115(2) 0.72110(16) 0.0536(15) Uani 1 1 d D U . . .
C7_3 C 0.62660(19) 0.7132(2) 0.67075(15) 0.0465(13) Uani 1 1 d D U . . .
H7_3 H 0.611525 0.678176 0.654372 0.056 Uiso 1 1 calc R U . . .
C8_3 C 0.6811(2) 0.6556(2) 0.74646(19) 0.0619(17) Uani 1 1 d D U . . .
C9_3 C 0.6960(2) 0.6086(2) 0.7656(2) 0.0601(16) Uani 1 1 d D U . . .
C10_3 C 0.7182(2) 0.5537(2) 0.78835(18) 0.0586(16) Uani 1 1 d D U . . .
C11_3 C 0.6951(3) 0.500000 0.7666(3) 0.057(2) Uani 1 2 d DS TU P . .
H11_3 H 0.663742 0.500000 0.736965 0.068 Uiso 1 2 calc R U P . .
C14_3 C 0.7880(3) 0.500000 0.8550(3) 0.068(3) Uani 1 2 d DS TU P . .
C15_3 C 0.7656(2) 0.5517(3) 0.8329(2) 0.0693(18) Uani 1 1 d D U . . .
H15_3 H 0.782073 0.586876 0.847628 0.083 Uiso 1 1 calc R U . . .
O1_4^a O 0.5268(3) 0.9141(3) 0.4938(2) 0.0396(15) Uani 0.5 1 d D U P C -1
N1_4^a N 0.5206(3) 0.9882(3) 0.4378(3) 0.036(2) Uani 0.5 1 d D U P C -1
C1_4^a C 0.5014(4) 0.9403(4) 0.4533(4) 0.044(2) Uani 0.5 1 d D U P C -1
H1_4^a H 0.467287 0.925828 0.432755 0.052 Uiso 0.5 1 calc R U P C -1
C2_4^a C 0.4867(6) 1.0190(5) 0.3912(5) 0.081(4) Uani 0.5 1 d D U P C -1
H2A_4^a H 0.452894 0.997729 0.375737 0.121 Uiso 0.5 1 calc R U P C -1
H2B_4^a H 0.505978 1.021505 0.366677 0.121 Uiso 0.5 1 calc R U P C -1
H2C_4^a H 0.478689 1.057933 0.400417 0.121 Uiso 0.5 1 calc R U P C -1
C3_4 C 0.5745(4) 1.000000 0.4666(4) 0.121(5) Uani 1 2 d DS TU P . .
H3A_4 H 0.585284 0.976485 0.497804 0.181 Uiso 0.5 1 calc R U P C .
H3B_4 H 0.578261 1.041015 0.475889 0.181 Uiso 0.5 1 calc R U P . .
H3C_4 H 0.597487 0.990767 0.446395 0.181 Uiso 0.5 1 calc R U P . .
O1_5^a O 0.8807(3) 0.4899(10) 1.1362(3) 0.068(5) Uani 0.5 1 d D U P D -1
N1_5^a N 0.9294(5) 0.5191(7) 1.2221(5) 0.112(6) Uani 0.5 1 d D U P D -1
C1_5^a C 0.8984(8) 0.5297(8) 1.1712(7) 0.138(7) Uani 0.5 1 d D U P D -1
H1_5^a H 0.889612 0.568677 1.161349 0.166 Uiso 0.5 1 calc R U P D -1
C2_5^a C 0.9549(8) 0.5540(10) 1.2661(7) 0.141(8) Uani 0.5 1 d D U P D -1
H2A_5^a H 0.991561 0.563494 1.267448 0.212 Uiso 0.5 1 calc R U P D -1
H2B_5^a H 0.956244 0.532763 1.296996 0.212 Uiso 0.5 1 calc R U P D -1
H2C_5^a H 0.934230 0.589713 1.263895 0.212 Uiso 0.5 1 calc R U P D -1
C3_5^a C 0.9338(15) 0.4528(9) 1.2321(11) 0.237(18) Uani 0.5 1 d D U P D -1
H3A_5^a H 0.955575 0.445582 1.267859 0.355 Uiso 0.25 1 calc R U P D -1
H3B_5^a H 0.897683 0.436595 1.225093 0.355 Uiso 0.25 1 calc R U P D -1
H3C_5^a H 0.950918 0.434599 1.209636 0.355 Uiso 0.25 1 calc R U P D -1
H3D_5^a H 0.913876 0.432269 1.200533 0.355 Uiso 0.25 1 calc R U P D -1
H3E_5^a H 0.971768 0.441255 1.243299 0.355 Uiso 0.25 1 calc R U P D -1
H3F_5^a H 0.918533 0.443252 1.258756 0.355 Uiso 0.25 1 calc R U P D -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
Cu1 O1_2 1.947(5) . ?
Cu1 O1_2_$4 1.947(5) 2_656 ?
Cu1 O1_3_$4 1.961(3) 2_656 ?
Cu1 O1_3 1.961(4) . ?
Cu1 O1_4^a 2.189(6) . ?
Cu1 Cu2 2.6508(10) . ?
O1 Cu2 2.142(5) . ?
O01Y C16_1 1.227(14) . ?
Cu2 O2_2_$4 1.948(3) 2_656 ?
Cu2 O2_2 1.948(3) . ?
Cu2 O2_3_$4 1.959(3) 2_656 ?
Cu2 O2_3 1.959(3) . ?
O2 Cu4 2.124(6) . ?
Cu3 O4_1_$3 1.947(4) 6_565 ?
Cu3 O4_1 1.947(4) . ?
Cu3 O1_1_$2 1.952(4) 2_657 ?
Cu3 O1_1_$1 1.952(4) 5_667 ?
Cu3 O1_5^a 2.153(7) . ?
Cu3 Cu4_$1 2.6418(11) 5_667 ?
Cu4 O3_1_$2 1.960(3) 2_657 ?
Cu4 O3_1_$1 1.960(3) 5_667 ?
Cu4 O2_1_$3 1.969(4) 6_565 ?
Cu4 O2_1 1.969(4) . ?
O1_1 C1_1 1.263(6) . ?
C1_1 O2_1 1.258(6) . ?
C1_1 C2_1 1.501(7) . ?
C2_1 C7_1 1.388(6) . ?
C2_1 C3_1 1.392(6) . ?
O3_1 C25_1 1.273(6) . ?
C3_1 C4_1 1.374(7) . ?
C3_1 H3_1 0.9300 . ?
O4_1 C25_1 1.252(6) . ?
C4_1 C5_1 1.375(7) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.395(7) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.392(5) . ?
C6_1 C8_1 1.445(6) . ?
C7_1 H7_1 0.9300 . ?
C8_1 C9_1 1.183(6) . ?
C9_1 C10_1 1.432(6) . ?
C10_1 C11_1 1.390(6) . ?
C10_1 C15_1 1.395(5) . ?
C11_1 C12_1 1.388(6) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.399(5) . ?
C12_1 C17_1 1.433(6) . ?
C13_1 C14_1 1.373(7) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.386(7) . ?
C14_1 C16_1 1.495(8) . ?
C15_1 H15_1 0.9300 . ?
C16_1 H16_1 0.9300 . ?
C17_1 C18_1 1.196(6) . ?
C18_1 C19_1 1.434(6) . ?
C19_1 C24_1 1.388(5) . ?
C19_1 C20_1 1.403(6) . ?
C20_1 C21_1 1.380(7) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.384(6) . ?
C21_1 H21_1 0.9300 . ?
C22_1 C23_1 1.394(6) . ?
C22_1 H22_1 0.9300 . ?
C23_1 C24_1 1.384(5) . ?
C23_1 C25_1 1.494(6) . ?
C24_1 H24_1 0.9300 . ?
O5_2^a C16_2^a 1.160(19) . ?
C16_2^a C14_2 1.466(11) . ?
C16_2^a H16_2^a 0.9300 . ?
O1_2 C1_2 1.249(8) . ?
C1_2 O2_2 1.271(7) . ?
C1_2 C2_2 1.492(7) . ?
C2_2 C3_2 1.381(7) . ?
C2_2 C7_2 1.388(6) . ?
C3_2 C4_2 1.383(7) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.377(8) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.383(8) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.391(6) . ?
C6_2 C8_2 1.433(7) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C9_2 1.187(7) . ?
C9_2 C10_2 1.433(7) . ?
C10_2 C11_2 1.388(6) . ?
C10_2 C15_2 1.396(6) . ?
C11_2 H11_2 0.9300 . ?
C14_2 C15_2_$3 1.391(8) 6_565 ?
C14_2 C15_2 1.391(8) . ?
C15_2 H15_2 0.9300 . ?
O5_3^a C16_3^a 1.193(18) . ?
C16_3^a C14_3 1.474(9) . ?
C16_3^a H16_3^a 0.9300 . ?
O1_3 C1_3 1.256(6) . ?
C1_3 O2_3 1.258(5) . ?
C1_3 C2_3 1.495(6) . ?
C2_3 C7_3 1.377(5) . ?
C2_3 C3_3 1.380(6) . ?
C3_3 C4_3 1.389(6) . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.370(6) . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.395(6) . ?
C5_3 H5_3 0.9300 . ?
C6_3 C7_3 1.388(5) . ?
C6_3 C8_3 1.439(6) . ?
C7_3 H7_3 0.9300 . ?
C8_3 C9_3 1.192(6) . ?
C9_3 C10_3 1.423(6) . ?
C10_3 C11_3 1.396(5) . ?
C10_3 C15_3 1.403(5) . ?
C11_3 H11_3 0.9300 . ?
C14_3 C15_3 1.356(6) . ?
C14_3 C15_3_$3 1.356(6) 6_565 ?
C15_3 H15_3 0.9300 . ?
O1_4^a C1_4^a 1.228(10) . ?
N1_4^a C1_4^a 1.320(11) . ?
N1_4^a C3_4 1.372(11) . ?
N1_4^a C2_4^a 1.455(11) . ?
C1_4^a H1_4^a 0.9300 . ?
C2_4^a H2A_4^a 0.9600 . ?
C2_4^a H2B_4^a 0.9600 . ?
C2_4^a H2C_4^a 0.9600 . ?
C3_4 H3A_4 0.9600 . ?
C3_4 H3B_4 0.9600 . ?
C3_4 H3C_4 0.9600 . ?
C3_4 H3A_4_$5 0.96(12) 6_575 ?
C3_4 H3B_4_$5 0.96(5) 6_575 ?
C3_4 H3C_4_$5 0.96(6) 6_575 ?
O1_5^a C1_5^a 1.280(19) . ?
N1_5^a C1_5^a 1.365(17) . ?
N1_5^a C2_5^a 1.401(17) . ?
N1_5^a C3_5^a 1.525(19) . ?
C1_5^a H1_5^a 0.9300 . ?
C2_5^a H2A_5^a 0.9600 . ?
C2_5^a H2B_5^a 0.9600 . ?
C2_5^a H2C_5^a 0.9600 . ?
C3_5^a H3A_5^a 0.9600 . ?
C3_5^a H3B_5^a 0.9600 . ?
C3_5^a H3C_5^a 0.9600 . ?
C3_5^a H3D_5^a 0.9600 . ?
C3_5^a H3E_5^a 0.9600 . ?
C3_5^a H3F_5^a 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_2 Cu1 O1_2_$4 166.2(3) . 2_656 ?
O1_2 Cu1 O1_3_$4 88.50(17) . 2_656 ?
O1_2 Cu1 O1_3_$4 90.13(18) 2_656 2_656 ?
O1_2 Cu1 O1_3 90.13(18) . . ?
O1_2 Cu1 O1_3 88.50(17) 2_656 . ?
O1_3 Cu1 O1_3 168.6(2) 2_656 . ?
O1_2 Cu1 O1_4^a 77.1(2) . . ?
O1_2 Cu1 O1_4^a 116.6(2) 2_656 . ?
O1_3 Cu1 O1_4^a 100.45(19) 2_656 . ?
O1_3 Cu1 O1_4^a 90.27(19) . . ?
O1_2 Cu1 Cu2 83.11(14) . . ?
O1_2 Cu1 Cu2 83.11(14) 2_656 . ?
O1_3 Cu1 Cu2 84.30(10) 2_656 . ?
O1_3 Cu1 Cu2 84.30(10) . . ?
O1_4^a Cu1 Cu2 159.50(17) . . ?
O2_2 Cu2 O2_2 169.3(2) 2_656 . ?
O2_2 Cu2 O2_3_$4 90.65(14) 2_656 2_656 ?
O2_2 Cu2 O2_3_$4 88.11(15) . 2_656 ?
O2_2 Cu2 O2_3 88.11(15) 2_656 . ?
O2_2 Cu2 O2_3 90.65(14) . . ?
O2_3 Cu2 O2_3 166.63(18) 2_656 . ?
O2_2 Cu2 O1 95.34(12) 2_656 . ?
O2_2 Cu2 O1 95.34(12) . . ?
O2_3 Cu2 O1 96.69(9) 2_656 . ?
O2_3 Cu2 O1 96.68(9) . . ?
O2_2 Cu2 Cu1 84.66(12) 2_656 . ?
O2_2 Cu2 Cu1 84.66(12) . . ?
O2_3 Cu2 Cu1 83.31(9) 2_656 . ?
O2_3 Cu2 Cu1 83.32(9) . . ?
O1 Cu2 Cu1 180.0 . . ?
O4_1 Cu3 O4_1 87.9(2) 6_565 . ?
O4_1 Cu3 O1_1_$2 168.79(16) 6_565 2_657 ?
O4_1 Cu3 O1_1_$2 90.87(18) . 2_657 ?
O4_1 Cu3 O1_1_$1 90.87(18) 6_565 5_667 ?
O4_1 Cu3 O1_1_$1 168.79(16) . 5_667 ?
O1_1 Cu3 O1_1_$1 88.2(3) 2_657 5_667 ?
O4_1 Cu3 O1_5^a 95.4(5) 6_565 . ?
O4_1 Cu3 O1_5^a 104.0(4) . . ?
O1_1 Cu3 O1_5^a 95.7(5) 2_657 . ?
O1_1 Cu3 O1_5^a 87.2(4) 5_667 . ?
O4_1 Cu3 Cu4_$1 86.52(11) 6_565 5_667 ?
O4_1 Cu3 Cu4_$1 86.52(11) . 5_667 ?
O1_1 Cu3 Cu4_$1 82.28(12) 2_657 5_667 ?
O1_1 Cu3 Cu4_$1 82.28(12) 5_667 5_667 ?
O1_5^a Cu3 Cu4_$1 169.4(4) . 5_667 ?
O3_1 Cu4 O3_1_$1 87.9(2) 2_657 5_667 ?
O3_1 Cu4 O2_1_$3 168.07(15) 2_657 6_565 ?
O3_1 Cu4 O2_1_$3 91.34(15) 5_667 6_565 ?
O3_1 Cu4 O2_1 91.34(15) 2_657 . ?
O3_1 Cu4 O2_1 168.07(15) 5_667 . ?
O2_1 Cu4 O2_1 86.9(2) 6_565 . ?
O3_1 Cu4 O2 95.40(18) 2_657 . ?
O3_1 Cu4 O2 95.40(17) 5_667 . ?
O2_1 Cu4 O2 96.52(18) 6_565 . ?
O2_1 Cu4 O2 96.52(18) . . ?
O3_1 Cu4 Cu3_$1 81.97(10) 2_657 5_667 ?
O3_1 Cu4 Cu3_$1 81.97(10) 5_667 5_667 ?
O2_1 Cu4 Cu3_$1 86.13(11) 6_565 5_667 ?
O2_1 Cu4 Cu3_$1 86.14(11) . 5_667 ?
O2 Cu4 Cu3_$1 176.3(2) . 5_667 ?
C1_1 O1_1 Cu3_$1 125.2(4) . 5_667 ?
O2_1 C1_1 O1_1 126.1(5) . . ?
O2_1 C1_1 C2_1 118.3(5) . . ?
O1_1 C1_1 C2_1 115.6(5) . . ?
C1_1 O2_1 Cu4 120.0(3) . . ?
C7_1 C2_1 C3_1 120.3(5) . . ?
C7_1 C2_1 C1_1 120.0(5) . . ?
C3_1 C2_1 C1_1 119.7(5) . . ?
C25_1 O3_1 Cu4_$1 124.8(3) . 5_667 ?
C4_1 C3_1 C2_1 119.7(6) . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C25_1 O4_1 Cu3 120.6(3) . . ?
C3_1 C4_1 C5_1 120.3(6) . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C4_1 C5_1 C6_1 120.8(5) . . ?
C4_1 C5_1 H5_1 119.6 . . ?
C6_1 C5_1 H5_1 119.6 . . ?
C7_1 C6_1 C5_1 119.0(5) . . ?
C7_1 C6_1 C8_1 120.1(5) . . ?
C5_1 C6_1 C8_1 120.9(5) . . ?
C2_1 C7_1 C6_1 119.9(5) . . ?
C2_1 C7_1 H7_1 120.1 . . ?
C6_1 C7_1 H7_1 120.1 . . ?
C9_1 C8_1 C6_1 179.6(9) . . ?
C8_1 C9_1 C10_1 177.8(8) . . ?
C11_1 C10_1 C15_1 119.0(5) . . ?
C11_1 C10_1 C9_1 119.8(5) . . ?
C15_1 C10_1 C9_1 121.2(5) . . ?
C12_1 C11_1 C10_1 120.4(4) . . ?
C12_1 C11_1 H11_1 119.8 . . ?
C10_1 C11_1 H11_1 119.8 . . ?
C11_1 C12_1 C13_1 119.4(5) . . ?
C11_1 C12_1 C17_1 119.6(5) . . ?
C13_1 C12_1 C17_1 121.0(5) . . ?
C14_1 C13_1 C12_1 120.9(6) . . ?
C14_1 C13_1 H13_1 119.6 . . ?
C12_1 C13_1 H13_1 119.6 . . ?
C13_1 C14_1 C15_1 119.3(5) . . ?
C13_1 C14_1 C16_1 123.7(7) . . ?
C15_1 C14_1 C16_1 117.0(7) . . ?
C14_1 C15_1 C10_1 121.0(6) . . ?
C14_1 C15_1 H15_1 119.5 . . ?
C10_1 C15_1 H15_1 119.5 . . ?
O01Y C16_1 C14_1 117.9(11) . . ?
O01Y C16_1 H16_1 121.1 . . ?
C14_1 C16_1 H16_1 121.1 . . ?
C18_1 C17_1 C12_1 178.6(8) . . ?
C17_1 C18_1 C19_1 178.5(7) . . ?
C24_1 C19_1 C20_1 118.5(5) . . ?
C24_1 C19_1 C18_1 119.8(5) . . ?
C20_1 C19_1 C18_1 121.7(5) . . ?
C21_1 C20_1 C19_1 120.3(5) . . ?
C21_1 C20_1 H20_1 119.9 . . ?
C19_1 C20_1 H20_1 119.9 . . ?
C20_1 C21_1 C22_1 120.9(5) . . ?
C20_1 C21_1 H21_1 119.6 . . ?
C22_1 C21_1 H21_1 119.6 . . ?
C21_1 C22_1 C23_1 119.3(5) . . ?
C21_1 C22_1 H22_1 120.4 . . ?
C23_1 C22_1 H22_1 120.4 . . ?
C24_1 C23_1 C22_1 120.0(4) . . ?
C24_1 C23_1 C25_1 120.5(4) . . ?
C22_1 C23_1 C25_1 119.5(4) . . ?
C23_1 C24_1 C19_1 121.1(4) . . ?
C23_1 C24_1 H24_1 119.4 . . ?
C19_1 C24_1 H24_1 119.4 . . ?
O4_1 C25_1 O3_1 126.0(5) . . ?
O4_1 C25_1 C23_1 117.3(4) . . ?
O3_1 C25_1 C23_1 116.7(4) . . ?
O5_2^a C16_2^a C14_2 120.0(17) . . ?
O5_2^a C16_2^a H16_2^a 120.0 . . ?
C14_2 C16_2^a H16_2^a 120.0 . . ?
C1_2 O1_2 Cu1 124.0(4) . . ?
O1_2 C1_2 O2_2 126.0(5) . . ?
O1_2 C1_2 C2_2 118.6(6) . . ?
O2_2 C1_2 C2_2 115.4(6) . . ?
C1_2 O2_2 Cu2 121.4(4) . . ?
C3_2 C2_2 C7_2 119.1(5) . . ?
C3_2 C2_2 C1_2 119.9(6) . . ?
C7_2 C2_2 C1_2 121.0(5) . . ?
C2_2 C3_2 C4_2 120.4(7) . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C5_2 C4_2 C3_2 120.4(6) . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 119.9(6) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.1 . . ?
C5_2 C6_2 C7_2 119.5(6) . . ?
C5_2 C6_2 C8_2 121.1(6) . . ?
C7_2 C6_2 C8_2 119.3(7) . . ?
C2_2 C7_2 C6_2 120.6(6) . . ?
C2_2 C7_2 H7_2 119.7 . . ?
C6_2 C7_2 H7_2 119.7 . . ?
C9_2 C8_2 C6_2 177.8(11) . . ?
C8_2 C9_2 C10_2 178.6(9) . . ?
C11_2 C10_2 C15_2 119.3(8) . . ?
C11_2 C10_2 C9_2 121.1(6) . . ?
C15_2 C10_2 C9_2 119.6(7) . . ?
C10_2 C11_2 C10_2 120.7(9) 6_565 . ?
C10_2 C11_2 H11_2 119.7 6_565 . ?
C10_2 C11_2 H11_2 119.7 . . ?
C15_2 C14_2 C15_2 118.7(11) 6_565 . ?
C15_2 C14_2 C16_2^a 113.4(13) 6_565 . ?
C15_2 C14_2 C16_2^a 127.9(13) . . ?
C14_2 C15_2 C10_2 121.0(9) . . ?
C14_2 C15_2 H15_2 119.5 . . ?
C10_2 C15_2 H15_2 119.5 . . ?
O5_3^a C16_3^a C14_3 118.5(15) . . ?
O5_3^a C16_3^a H16_3^a 120.7 . . ?
C14_3 C16_3^a H16_3^a 120.7 . . ?
C1_3 O1_3 Cu1 122.2(3) . . ?
O1_3 C1_3 O2_3 125.8(4) . . ?
O1_3 C1_3 C2_3 117.4(4) . . ?
O2_3 C1_3 C2_3 116.8(4) . . ?
C1_3 O2_3 Cu2 123.5(3) . . ?
C7_3 C2_3 C3_3 119.6(4) . . ?
C7_3 C2_3 C1_3 119.9(4) . . ?
C3_3 C2_3 C1_3 120.5(4) . . ?
C2_3 C3_3 C4_3 119.7(5) . . ?
C2_3 C3_3 H3_3 120.1 . . ?
C4_3 C3_3 H3_3 120.1 . . ?
C5_3 C4_3 C3_3 120.6(5) . . ?
C5_3 C4_3 H4_3 119.7 . . ?
C3_3 C4_3 H4_3 119.7 . . ?
C4_3 C5_3 C6_3 120.3(4) . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C7_3 C6_3 C5_3 118.5(4) . . ?
C7_3 C6_3 C8_3 119.7(4) . . ?
C5_3 C6_3 C8_3 121.8(4) . . ?
C2_3 C7_3 C6_3 121.3(4) . . ?
C2_3 C7_3 H7_3 119.4 . . ?
C6_3 C7_3 H7_3 119.4 . . ?
C9_3 C8_3 C6_3 176.7(6) . . ?
C8_3 C9_3 C10_3 175.4(6) . . ?
C11_3 C10_3 C15_3 117.5(5) . . ?
C11_3 C10_3 C9_3 121.8(4) . . ?
C15_3 C10_3 C9_3 120.6(5) . . ?
C10_3 C11_3 C10_3_$3 121.3(6) . 6_565 ?
C10_3 C11_3 H11_3 119.3 . . ?
C10_3 C11_3 H11_3 119.3 6_565 . ?
C15_3 C14_3 C15_3_$3 119.7(7) . 6_565 ?
C15_3 C14_3 C16_3^a 126.1(10) . . ?
C15_3 C14_3 C16_3^a 113.8(10) 6_565 . ?
C14_3 C15_3 C10_3 122.0(5) . . ?
C14_3 C15_3 H15_3 119.0 . . ?
C10_3 C15_3 H15_3 119.0 . . ?
C1_4^a O1_4^a Cu1 115.8(6) . . ?
C1_4^a N1_4^a C3_4 113.3(7) . . ?
C1_4^a N1_4^a C2_4^a 119.5(9) . . ?
C3_4 N1_4^a C2_4^a 127.0(8) . . ?
O1_4^a C1_4^a N1_4^a 122.6(9) . . ?
O1_4^a C1_4^a H1_4^a 118.7 . . ?
N1_4^a C1_4^a H1_4^a 118.7 . . ?
N1_4^a C2_4^a H2A_4^a 109.5 . . ?
N1_4^a C2_4^a H2B_4^a 109.5 . . ?
H2A_4^a C2_4^a H2B_4^a 109.5 . . ?
N1_4^a C2_4^a H2C_4^a 109.5 . . ?
H2A_4^a C2_4^a H2C_4^a 109.5 . . ?
H2B_4^a C2_4^a H2C_4^a 109.5 . . ?
N1_4^a C3_4 H3A_4 109.5 . . ?
N1_4^a C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N1_4^a C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
N1_4^a C3_4 H3A_4_$5 123.4(19) . 6_575 ?
H3A_4 C3_4 H3A_4_$5 67.5 . 6_575 ?
H3B_4 C3_4 H3A_4_$5 42.0 . 6_575 ?
H3C_4 C3_4 H3A_4_$5 125.2 . 6_575 ?
N1_4^a C3_4 H3B_4_$5 87.4(5) . 6_575 ?
H3A_4 C3_4 H3B_4_$5 42.0 . 6_575 ?
H3B_4 C3_4 H3B_4_$5 151.4 . 6_575 ?
H3C_4 C3_4 H3B_4_$5 84.9 . 6_575 ?
H3A_4 C3_4 H3B_4_$5 109.5 6_575 6_575 ?
N1_4^a C3_4 H3C_4_$5 114.7(18) . 6_575 ?
H3A_4 C3_4 H3C_4_$5 125.1 . 6_575 ?
H3B_4 C3_4 H3C_4_$5 84.9 . 6_575 ?
H3C_4 C3_4 H3C_4_$5 25.2 . 6_575 ?
H3A_4 C3_4 H3C_4_$5 109.5 6_575 6_575 ?
H3B_4 C3_4 H3C_4_$5 109.5 6_575 6_575 ?
C1_5^a O1_5^a Cu3 111.6(12) . . ?
C1_5^a N1_5^a C2_5^a 135.4(16) . . ?
C1_5^a N1_5^a C3_5^a 109.8(16) . . ?
C2_5^a N1_5^a C3_5^a 114.8(17) . . ?
O1_5^a C1_5^a N1_5^a 124.8(16) . . ?
O1_5^a C1_5^a H1_5^a 117.6 . . ?
N1_5^a C1_5^a H1_5^a 117.6 . . ?
N1_5^a C2_5^a H2A_5^a 109.5 . . ?
N1_5^a C2_5^a H2B_5^a 109.5 . . ?
H2A_5^a C2_5^a H2B_5^a 109.5 . . ?
N1_5^a C2_5^a H2C_5^a 109.5 . . ?
H2A_5^a C2_5^a H2C_5^a 109.5 . . ?
H2B_5^a C2_5^a H2C_5^a 109.5 . . ?
N1_5^a C3_5^a H3A_5^a 109.5 . . ?
N1_5^a C3_5^a H3B_5^a 109.5 . . ?
H3A_5^a C3_5^a H3B_5^a 109.5 . . ?
N1_5^a C3_5^a H3C_5^a 109.5 . . ?
H3A_5^a C3_5^a H3C_5^a 109.5 . . ?
H3B_5^a C3_5^a H3C_5^a 109.5 . . ?
H3D_5^a C3_5^a H3E_5^a 109.5 . . ?
H3D_5^a C3_5^a H3F_5^a 109.5 . . ?
H3E_5^a C3_5^a H3F_5^a 109.5 . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.079



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, water'
####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 1969624'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-03-05 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         ?
_chemical_formula_sum            'C106 H60 Cu4 O24'
_chemical_formula_weight         1971.70

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   19.687(4)
_cell_length_b                   28.163(6)
_cell_length_c                   10.475(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.91(3)
_cell_angle_gamma                90
_cell_volume                     5753(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11384
_cell_measurement_theta_min      0.72
_cell_measurement_theta_max      16.02

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.791
_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            31901
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         24.111
_diffrn_reflns_theta_full        24.111
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             4464
_reflns_number_gt                4012
_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)+(0.0560P)²+13.6685P] 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         4464
_refine_ls_number_parameters     315
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.031
_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 0.73264(2) 0.500000 0.59457(5) 0.03859(17) Uani 1 2 d S TU P . .
O1 O 0.82954(10) 0.54879(7) 0.8144(2) 0.0461(5) Uani 1 1 d . U . . .
C1 C 0.76878(14) 0.56431(9) 0.8008(3) 0.0400(7) Uani 1 1 d . U . . .
Cu2 Cu 0.13796(2) 0.500000 0.29521(5) 0.03739(17) Uani 1 2 d S TU P . .
O2 O 0.71990(10) 0.54902(7) 0.7216(2) 0.0466(5) Uani 1 1 d . U . . .
C2 C 0.75507(14) 0.60523(10) 0.8845(3) 0.0435(7) Uani 1 1 d . U . . .
O3 O 0.23475(10) 0.55091(8) 0.5099(2) 0.0511(6) Uani 1 1 d . U . . .
C3 C 0.80318(17) 0.61944(12) 0.9858(4) 0.0601(10) Uani 1 1 d . U . . .
H3 H 0.844096 0.602722 1.004215 0.072 Uiso 1 1 calc R U . . .
O4 O 0.12490(10) 0.55077(8) 0.4174(2) 0.0567(6) Uani 1 1 d . U . . .
C4 C 0.79116(19) 0.65810(15) 1.0597(5) 0.0805(14) Uani 1 1 d . U . . .
H4 H 0.822935 0.666709 1.129916 0.097 Uiso 1 1 calc R U . . .
O5 O 0.52824(18) 0.89851(11) 0.8545(7) 0.193(3) Uani 1 1 d . U . . .
C5 C 0.73102(18) 0.68436(13) 1.0287(5) 0.0734(12) Uani 1 1 d . U . . .
H5 H 0.723715 0.711327 1.076196 0.088 Uiso 1 1 calc R U . . .
C6 C 0.68206(16) 0.67046(11) 0.9275(4) 0.0545(9) Uani 1 1 d . U . . .
C7 C 0.69386(15) 0.63045(10) 0.8552(3) 0.0466(8) Uani 1 1 d . U . . .
H7 H 0.661120 0.620630 0.787795 0.056 Uiso 1 1 calc R U . . .
O008 O 0.62822(16) 0.500000 0.5038(4) 0.0718(11) Uani 1 2 d S T P . .
C8 C 0.62006(18) 0.69753(11) 0.8955(4) 0.0586(9) Uani 1 1 d . U . . .
C9 C 0.56905(18) 0.72066(12) 0.8699(4) 0.0597(9) Uani 1 1 d . U . . .
C10 C 0.51061(17) 0.75079(11) 0.8345(4) 0.0560(9) Uani 1 1 d . U . . .
C11 C 0.44730(18) 0.73252(12) 0.7836(4) 0.0578(9) Uani 1 1 d . U . . .
H11 H 0.442172 0.699871 0.773079 0.069 Uiso 1 1 calc R U . . .
C12 C 0.39106(17) 0.76216(12) 0.7478(4) 0.0579(9) Uani 1 1 d . U . . .
C13 C 0.39911(17) 0.81121(12) 0.7641(4) 0.0623(10) Uani 1 1 d . U . . .
H13 H 0.362062 0.831416 0.741323 0.075 Uiso 1 1 calc R U . . .
C14 C 0.46218(18) 0.82951(12) 0.8139(4) 0.0686(11) Uani 1 1 d . U . . .
C15 C 0.51764(18) 0.79943(12) 0.8508(4) 0.0668(11) Uani 1 1 d . U . . .
H15 H 0.559604 0.812092 0.886638 0.080 Uiso 1 1 calc R U . . .
C16 C 0.4727(2) 0.88146(14) 0.8253(6) 0.104(2) Uani 1 1 d . U . . .
H16 H 0.434930 0.901456 0.809146 0.125 Uiso 1 1 calc R U . . .
C17 C 0.32696(19) 0.74131(13) 0.6950(4) 0.0628(10) Uani 1 1 d . U . . .
C18 C 0.27504(19) 0.72074(13) 0.6553(4) 0.0630(10) Uani 1 1 d . U . . .
C19 C 0.21506(18) 0.69287(13) 0.6147(4) 0.0631(10) Uani 1 1 d . U . . .
C20 C 0.14935(19) 0.71064(16) 0.6176(4) 0.0779(13) Uani 1 1 d . U . . .
H20 H 0.143447 0.741672 0.644361 0.094 Uiso 1 1 calc R U . . .
C21 C 0.0933(2) 0.68243(17) 0.5811(5) 0.0834(14) Uani 1 1 d . U . . .
H21 H 0.049544 0.694532 0.583442 0.100 Uiso 1 1 calc R U . . .
C22 C 0.10091(18) 0.63642(16) 0.5409(4) 0.0705(12) Uani 1 1 d . U . . .
H22 H 0.062442 0.617813 0.515090 0.085 Uiso 1 1 calc R U . . .
C23 C 0.16602(16) 0.61784(13) 0.5391(3) 0.0543(9) Uani 1 1 d . U . . .
C24 C 0.22273(16) 0.64590(13) 0.5767(3) 0.0544(9) Uani 1 1 d . U . . .
H24 H 0.266447 0.633392 0.576674 0.065 Uiso 1 1 calc R U . . .
C25 C 0.17564(15) 0.56905(12) 0.4863(3) 0.0498(8) Uani 1 1 d . U . . .
O31 O 0.03645(14) 0.500000 0.1910(3) 0.0482(7) Uani 1 2 d S TU P . .
C32 C -0.0235(2) 0.500000 0.2082(5) 0.0462(11) Uani 1 2 d S TU P . .
C33 C -0.0812(3) 0.500000 0.1021(7) 0.0802(18) Uani 1 2 d S TU P . .
H33A H -0.118465 0.518188 0.126994 0.120 Uiso 0.5 1 calc R U P . .
H33B H -0.096038 0.467961 0.083627 0.120 Uiso 0.5 1 calc R U P . .
H33C H -0.066587 0.513851 0.026679 0.120 Uiso 0.5 1 calc R U P . .
C34 C -0.0409(4) 0.500000 0.3376(8) 0.153(5) Uani 1 2 d S TU P . .
H34A H -0.079775 0.520244 0.341466 0.229 Uiso 0.5 1 calc R U P . .
H34B H -0.002597 0.511494 0.396136 0.229 Uiso 0.5 1 calc R U P . .
H34C H -0.051825 0.468262 0.361265 0.229 Uiso 0.5 1 calc R U P . .


_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 1.957(2) . ?
Cu1 O2_$3 1.957(2) 6_565 ?
Cu1 O3_$1 1.964(2) 5_666 ?
Cu1 O3_$2 1.964(2) 2_656 ?
Cu1 O008 2.143(3) . ?
Cu1 Cu2_$1 2.6482(10) 5_666 ?
O1 C1 1.263(3) . ?
O1 Cu2_$1 1.954(2) 5_666 ?
C1 O2 1.257(3) . ?
C1 C2 1.495(4) . ?
Cu2 O4_$3 1.959(2) 6_565 ?
Cu2 O4 1.959(2) . ?
Cu2 O31 2.141(3) . ?
C2 C3 1.381(5) . ?
C2 C7 1.396(4) . ?
O3 C25 1.264(4) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
O4 C25 1.259(4) . ?
C4 C5 1.396(5) . ?
C4 H4 0.9300 . ?
O5 C16 1.194(5) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(4) . ?
C6 C8 1.439(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.196(5) . ?
C9 C10 1.437(5) . ?
C10 C15 1.385(5) . ?
C10 C11 1.385(5) . ?
C11 C12 1.396(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(5) . ?
C12 C17 1.432(5) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(5) . ?
C14 C16 1.480(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.198(5) . ?
C18 C19 1.433(5) . ?
C19 C20 1.391(5) . ?
C19 C24 1.396(5) . ?
C20 C21 1.371(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(5) . ?
C23 C25 1.503(5) . ?
C24 H24 0.9300 . ?
O31 C32 1.218(5) . ?
C32 C34 1.443(9) . ?
C32 C33 1.475(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 H33A_$3 0.96(4) 6_565 ?
C33 H33B_$3 0.960(7) 6_565 ?
C33 H33C_$3 0.96(4) 6_565 ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 H34A_$3 0.96(9) 6_565 ?
C34 H34B_$3 0.96(6) 6_565 ?
C34 H34C_$3 0.96(3) 6_565 ?

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 O2_$3 89.71(13) . 6_565 ?
O2 Cu1 O3_$1 167.37(9) . 5_666 ?
O2 Cu1 O3_$1 86.91(10) 6_565 5_666 ?
O2 Cu1 O3_$2 86.91(10) . 2_656 ?
O2 Cu1 O3_$2 167.37(9) 6_565 2_656 ?
O3 Cu1 O3_$2 93.76(14) 5_666 2_656 ?
O2 Cu1 O008 95.56(10) . . ?
O2 Cu1 O008 95.56(10) 6_565 . ?
O3 Cu1 O008 96.89(10) 5_666 . ?
O3 Cu1 O008 96.89(10) 2_656 . ?
O2 Cu1 Cu2_$1 84.79(6) . 5_666 ?
O2 Cu1 Cu2_$1 84.79(6) 6_565 5_666 ?
O3 Cu1 Cu2_$1 82.78(6) 5_666 5_666 ?
O3 Cu1 Cu2_$1 82.78(6) 2_656 5_666 ?
O008 Cu1 Cu2_$1 179.51(12) . 5_666 ?
C1 O1 Cu2_$1 124.0(2) . 5_666 ?
O2 C1 O1 125.6(3) . . ?
O2 C1 C2 117.9(2) . . ?
O1 C1 C2 116.4(3) . . ?
O1 Cu2 O1_$2 89.37(13) 5_666 2_656 ?
O1 Cu2 O4_$3 87.35(10) 5_666 6_565 ?
O1 Cu2 O4_$3 168.53(8) 2_656 6_565 ?
O1 Cu2 O4 168.53(8) 5_666 . ?
O1 Cu2 O4 87.35(10) 2_656 . ?
O4 Cu2 O4 93.72(16) 6_565 . ?
O1 Cu2 O31 93.35(9) 5_666 . ?
O1 Cu2 O31 93.35(9) 2_656 . ?
O4 Cu2 O31 97.81(9) 6_565 . ?
O4 Cu2 O31 97.81(9) . . ?
O1 Cu2 Cu1_$1 83.29(6) 5_666 5_666 ?
O1 Cu2 Cu1_$1 83.29(6) 2_656 5_666 ?
O4 Cu2 Cu1_$1 85.41(7) 6_565 5_666 ?
O4 Cu2 Cu1_$1 85.41(7) . 5_666 ?
O31 Cu2 Cu1_$1 175.26(9) . 5_666 ?
C1 O2 Cu1 122.18(18) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 118.9(3) . . ?
C25 O3 Cu1_$1 123.3(2) . 5_666 ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C25 O4 Cu2 120.5(2) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 C8 120.4(3) . . ?
C7 C6 C8 120.1(3) . . ?
C6 C7 C2 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C9 C8 C6 178.9(4) . . ?
C8 C9 C10 175.9(4) . . ?
C15 C10 C11 119.0(3) . . ?
C15 C10 C9 119.3(3) . . ?
C11 C10 C9 121.7(3) . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 C17 118.9(3) . . ?
C13 C12 C17 122.1(3) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 C16 120.6(3) . . ?
C15 C14 C16 118.8(3) . . ?
C10 C15 C14 120.4(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
O5 C16 C14 122.1(4) . . ?
O5 C16 H16 118.9 . . ?
C14 C16 H16 118.9 . . ?
C18 C17 C12 175.1(4) . . ?
C17 C18 C19 175.2(4) . . ?
C20 C19 C24 119.0(3) . . ?
C20 C19 C18 121.8(3) . . ?
C24 C19 C18 119.1(3) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 C25 119.4(3) . . ?
C22 C23 C25 120.9(3) . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
O4 C25 O3 125.7(3) . . ?
O4 C25 C23 117.0(3) . . ?
O3 C25 C23 117.2(3) . . ?
C32 O31 Cu2 141.2(3) . . ?
O31 C32 C34 119.9(5) . . ?
O31 C32 C33 123.3(5) . . ?
C34 C32 C33 116.8(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A_$3 109.5(9) . 6_565 ?
H33A C33 H33A_$3 64.5 . 6_565 ?
H33B C33 H33A_$3 47.9 . 6_565 ?
H33C C33 H33A_$3 140.1 . 6_565 ?
C32 C33 H33B_$3 109.47(15) . 6_565 ?
H33A C33 H33B_$3 48.0 . 6_565 ?
H33B C33 H33B_$3 140.1 . 6_565 ?
H33C C33 H33B_$3 64.5 . 6_565 ?
H33A C33 H33B_$3 109.5 6_565 6_565 ?
C32 C33 H33C_$3 109.5(8) . 6_565 ?
H33A C33 H33C_$3 140.1 . 6_565 ?
H33B C33 H33C_$3 64.5 . 6_565 ?
H33C C33 H33C_$3 48.0 . 6_565 ?
H33A C33 H33C_$3 109.5 6_565 6_565 ?
H33B C33 H33C_$3 109.5 6_565 6_565 ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A_$3 109(2) . 6_565 ?
H34A C34 H34A_$3 72.9 . 6_565 ?
H34B C34 H34A_$3 137.2 . 6_565 ?
H34C C34 H34A_$3 39.4 . 6_565 ?
C32 C34 H34B_$3 109.5(14) . 6_565 ?
H34A C34 H34B_$3 137.2 . 6_565 ?
H34B C34 H34B_$3 39.4 . 6_565 ?
H34C C34 H34B_$3 72.9 . 6_565 ?
H34A C34 H34B_$3 109.5 6_565 6_565 ?
C32 C34 H34C_$3 109.5(6) . 6_565 ?
H34A C34 H34C_$3 39.4 . 6_565 ?
H34B C34 H34C_$3 72.9 . 6_565 ?
H34C C34 H34C_$3 137.2 . 6_565 ?
H34A C34 H34C_$3 109.5 6_565 6_565 ?
H34B C34 H34C_$3 109.5 6_565 6_565 ?

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.054



# 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 0.000 0.000 -0.037 933 145 ' '
2 0.500 0.500 -0.040 933 145 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1969620'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-03-05 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         ?
_chemical_formula_sum            'C108 H72 Cu4 O24 S4'
_chemical_formula_weight         2136.05

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.151(3)
_cell_length_b                   32.563(7)
_cell_length_c                   26.766(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.26(3)
_cell_angle_gamma                90
_cell_volume                     12052(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31413
_cell_measurement_theta_min      0.66
_cell_measurement_theta_max      26.09

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             4368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.827
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_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            56711
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.251
_diffrn_reflns_theta_max         23.260
_diffrn_reflns_theta_full        23.260
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8490
_reflns_number_gt                6260
_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)+(0.1605P)²+11.4199P] 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         8490
_refine_ls_number_parameters     695
_refine_ls_number_restraints     1092
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2406
_refine_ls_wR_factor_gt          0.2226
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_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 0.23739(5) 0.05982(2) 0.64665(2) 0.0641(3) Uani 1 1 d . U . . .
Cu2 Cu 0.26467(5) 0.37338(2) 0.41028(2) 0.0629(3) Uani 1 1 d . U . . .
O1_1 O 0.3589(3) 0.04813(13) 0.62391(15) 0.0731(10) Uani 1 1 d . U . . .
C1_1 C 0.4000(4) 0.07423(19) 0.6003(2) 0.0649(13) Uani 1 1 d . U . . .
O2_1 O 0.3697(3) 0.10999(12) 0.58769(14) 0.0686(9) Uani 1 1 d . U . . .
C2_1 C 0.4903(4) 0.06090(18) 0.5845(2) 0.0718(14) Uani 1 1 d . U . . .
O3_1 O 0.3973(3) 0.36761(12) 0.39997(14) 0.0704(10) Uani 1 1 d . U . . .
C3_1 C 0.5188(5) 0.0199(2) 0.5881(3) 0.0898(19) Uani 1 1 d . U . . .
H3_1 H 0.483638 0.000901 0.602647 0.108 Uiso 1 1 calc R U . . .
O4_1 O 0.3847(3) 0.41742(12) 0.34043(14) 0.0689(10) Uani 1 1 d . U . . .
C4_1 C 0.5984(6) 0.0072(2) 0.5705(3) 0.104(2) Uani 1 1 d . U . . .
H4_1 H 0.613852 -0.020528 0.570979 0.125 Uiso 1 1 calc R U . . .
O5_1 O 1.0746(3) 0.18509(19) 0.4255(2) 0.1106(17) Uani 1 1 d . U . . .
C5_1 C 0.6557(5) 0.0354(2) 0.5522(3) 0.099(2) Uani 1 1 d . U . . .
H5_1 H 0.711348 0.026761 0.542018 0.119 Uiso 1 1 calc R U . . .
C6_1 C 0.6295(5) 0.0771(2) 0.5490(3) 0.0852(17) Uani 1 1 d . U . . .
C7_1 C 0.5459(4) 0.0893(2) 0.5645(2) 0.0760(15) Uani 1 1 d . U . . .
H7_1 H 0.527017 0.116752 0.561467 0.091 Uiso 1 1 calc R U . . .
C8_1 C 0.6875(5) 0.1073(2) 0.5298(3) 0.0908(19) Uani 1 1 d . U . . .
C9_1 C 0.7324(5) 0.1324(2) 0.5120(3) 0.0845(18) Uani 1 1 d . U . . .
C10_1 C 0.7862(5) 0.1609(2) 0.4875(2) 0.0783(15) Uani 1 1 d . U . . .
C11_1 C 0.8819(4) 0.15217(19) 0.4841(2) 0.0707(14) Uani 1 1 d . U . . .
H11_1 H 0.912329 0.128822 0.499939 0.085 Uiso 1 1 calc R U . . .
C12_1 C 0.9313(4) 0.17801(19) 0.4575(2) 0.0705(14) Uani 1 1 d . U . . .
C13_1 C 0.8859(4) 0.2124(2) 0.4338(2) 0.0728(15) Uani 1 1 d . U . . .
H13_1 H 0.918740 0.229019 0.414894 0.087 Uiso 1 1 calc R U . . .
C14_1 C 0.7913(5) 0.22305(19) 0.4373(2) 0.0741(15) Uani 1 1 d . U . . .
C15_1 C 0.7418(5) 0.1964(2) 0.4645(2) 0.0791(16) Uani 1 1 d . U . . .
H15_1 H 0.678763 0.202475 0.467005 0.095 Uiso 1 1 calc R U . . .
C16_1 C 1.0300(5) 0.1664(2) 0.4533(2) 0.0846(17) Uani 1 1 d . U . . .
H16_1 H 1.059703 0.144221 0.472199 0.101 Uiso 1 1 calc R U . . .
C17_1 C 0.7445(5) 0.2586(2) 0.4126(2) 0.0777(16) Uani 1 1 d . U . . .
C18_1 C 0.7030(5) 0.2887(2) 0.3921(2) 0.0766(15) Uani 1 1 d . U . . .
C19_1 C 0.6534(4) 0.32344(19) 0.3661(2) 0.0725(14) Uani 1 1 d . U . . .
C20_1 C 0.6872(5) 0.3431(2) 0.3263(3) 0.0866(18) Uani 1 1 d . U . . .
H20_1 H 0.743328 0.333736 0.317288 0.104 Uiso 1 1 calc R U . . .
C21_1 C 0.6382(5) 0.3761(2) 0.3007(3) 0.092(2) Uani 1 1 d . U . . .
H21_1 H 0.660899 0.388165 0.274004 0.111 Uiso 1 1 calc R U . . .
C22_1 C 0.5569(4) 0.3912(2) 0.3139(2) 0.0742(15) Uani 1 1 d . U . . .
H22_1 H 0.526127 0.414193 0.297238 0.089 Uiso 1 1 calc R U . . .
C23_1 C 0.5198(4) 0.37209(17) 0.3525(2) 0.0643(13) Uani 1 1 d . U . . .
C24_1 C 0.5696(4) 0.33861(18) 0.3785(2) 0.0686(14) Uani 1 1 d . U . . .
H24_1 H 0.545974 0.326225 0.404653 0.082 Uiso 1 1 calc R U . . .
C25_1 C 0.4268(4) 0.38723(18) 0.3660(2) 0.0649(13) Uani 1 1 d . U . . .
O1_2 O 0.3099(3) 0.09604(13) 0.70148(14) 0.0703(10) Uani 1 1 d . U . . .
C1_2 C 0.3141(4) 0.13446(19) 0.6962(2) 0.0657(13) Uani 1 1 d . U . . .
O2_2 O 0.2836(3) 0.15448(12) 0.65549(14) 0.0721(10) Uani 1 1 d . U . . .
C2_2 C 0.3610(4) 0.15912(19) 0.7423(2) 0.0674(13) Uani 1 1 d . U . . .
O3_2 O 0.3093(3) 0.41289(12) 0.46552(13) 0.0654(9) Uani 1 1 d . U . . .
C3_2 C 0.4130(4) 0.1403(2) 0.7862(2) 0.0687(14) Uani 1 1 d . U . . .
H3_2 H 0.418588 0.111847 0.787457 0.082 Uiso 1 1 calc R U . . .
O4_2 O 0.3310(3) 0.46701(12) 0.41737(14) 0.0666(9) Uani 1 1 d . U . . .
C4_2 C 0.4569(4) 0.1636(2) 0.8282(2) 0.0731(15) Uani 1 1 d . U . . .
H4_2 H 0.491228 0.150773 0.857525 0.088 Uiso 1 1 calc R U . . .
O5_2 O 0.4174(4) 0.42018(15) 0.91307(18) 0.1011(15) Uani 1 1 d . U . . .
C5_2 C 0.4495(4) 0.2056(2) 0.8266(2) 0.0756(15) Uani 1 1 d . U . . .
H5_2 H 0.479079 0.220927 0.854863 0.091 Uiso 1 1 calc R U . . .
C6_2 C 0.3971(4) 0.22610(19) 0.7819(2) 0.0702(14) Uani 1 1 d . U . . .
C7_2 C 0.3543(4) 0.20189(19) 0.7404(2) 0.0695(14) Uani 1 1 d . U . . .
H7_2 H 0.320612 0.214463 0.710684 0.083 Uiso 1 1 calc R U . . .
C8_2 C 0.3910(5) 0.2693(2) 0.7795(2) 0.0782(16) Uani 1 1 d . U . . .
C9_2 C 0.3858(6) 0.3057(2) 0.7769(2) 0.0879(18) Uani 1 1 d . U . . .
C10_2 C 0.3839(5) 0.3507(2) 0.7766(2) 0.0861(18) Uani 1 1 d . U . . .
C11_2 C 0.3752(6) 0.3732(2) 0.7313(3) 0.0896(19) Uani 1 1 d . U . . .
H11_2 H 0.367856 0.359122 0.700495 0.107 Uiso 1 1 calc R U . . .
C12_2 C 0.3773(6) 0.4159(2) 0.7309(2) 0.0878(18) Uani 1 1 d . U . . .
C13_2 C 0.3871(5) 0.4366(2) 0.7776(2) 0.0857(18) Uani 1 1 d . U . . .
H13_2 H 0.388525 0.465123 0.778477 0.103 Uiso 1 1 calc R U . . .
C14_2 C 0.3946(5) 0.4141(2) 0.8231(3) 0.0872(18) Uani 1 1 d . U . . .
C15_2 C 0.3926(6) 0.3720(2) 0.8228(3) 0.0852(18) Uani 1 1 d . U . . .
H15_2 H 0.397091 0.357618 0.853274 0.102 Uiso 1 1 calc R U . . .
C16_2 C 0.4050(6) 0.4371(2) 0.8722(3) 0.091(2) Uani 1 1 d . U . . .
H16_2 H 0.401724 0.465647 0.871166 0.110 Uiso 1 1 calc R U . . .
C17_2 C 0.3732(6) 0.4391(2) 0.6849(3) 0.091(2) Uani 1 1 d . U . . .
C18_2 C 0.3745(6) 0.4581(2) 0.6466(2) 0.0870(19) Uani 1 1 d . U . . .
C19_2 C 0.3795(5) 0.47830(19) 0.5992(2) 0.0768(16) Uani 1 1 d . U . . .
C20_2 C 0.4135(5) 0.5184(2) 0.5982(2) 0.0827(17) Uani 1 1 d . U . . .
H20_2 H 0.431601 0.533099 0.628519 0.099 Uiso 1 1 calc R U . . .
C21_2 C 0.4203(5) 0.53640(19) 0.5526(2) 0.0738(15) Uani 1 1 d . U . . .
H21_2 H 0.443523 0.563080 0.552070 0.089 Uiso 1 1 calc R U . . .
C22_2 C 0.3924(4) 0.51452(17) 0.5074(2) 0.0639(13) Uani 1 1 d . U . . .
H22_2 H 0.395042 0.527076 0.476561 0.077 Uiso 1 1 calc R U . . .
C23_2 C 0.3613(4) 0.47500(17) 0.5075(2) 0.0597(12) Uani 1 1 d . U . . .
C24_2 C 0.3549(4) 0.45652(18) 0.5540(2) 0.0688(14) Uani 1 1 d . U . . .
H24_2 H 0.333922 0.429478 0.554446 0.083 Uiso 1 1 calc R U . . .
C25_2 C 0.3318(4) 0.45012(18) 0.4595(2) 0.0623(12) Uani 1 1 d . U . . .
O1_3 O 0.2509(4) 0.00708(15) 0.69622(18) 0.0953(13) Uani 1 1 d D U . . .
S1_3^a S 0.3422(5) 0.0091(2) 0.7400(3) 0.173(3) Uani 0.618(10) 1 d D U P A 1
C1_3^a C 0.2894(12) 0.0288(5) 0.7938(4) 0.140(6) Uani 0.618(10) 1 d D U P A 1
H1A_3^a H 0.294946 0.058168 0.795352 0.209 Uiso 0.618(10) 1 calc R U P A 1
H1B_3^a H 0.323772 0.017171 0.825442 0.209 Uiso 0.618(10) 1 calc R U P A 1
H1C_3^a H 0.222480 0.021153 0.788211 0.209 Uiso 0.618(10) 1 calc R U P A 1
C2_3^a C 0.345(2) -0.0355(8) 0.7819(10) 0.267(13) Uani 0.618(10) 1 d D U P A 1
H2A_3^a H 0.289604 -0.034566 0.797675 0.400 Uiso 0.618(10) 1 calc R U P A 1
H2B_3^a H 0.402864 -0.035083 0.807907 0.400 Uiso 0.618(10) 1 calc R U P A 1
H2C_3^a H 0.342282 -0.060219 0.762170 0.400 Uiso 0.618(10) 1 calc R U P A 1
S1_3^b S 0.3037(7) -0.0068(2) 0.7463(3) 0.109(3) Uani 0.382(10) 1 d D U P A 2
C1_3^b C 0.365(3) -0.0546(7) 0.7320(16) 0.203(14) Uani 0.382(10) 1 d D U P A 2
H1D_3^b H 0.336097 -0.063859 0.698118 0.305 Uiso 0.382(10) 1 calc R U P A 2
H1E_3^b H 0.357796 -0.075502 0.756270 0.305 Uiso 0.382(10) 1 calc R U P A 2
H1F_3^b H 0.432327 -0.049203 0.734242 0.305 Uiso 0.382(10) 1 calc R U P A 2
C2_3^b C 0.4297(11) 0.0127(7) 0.7469(8) 0.114(6) Uani 0.382(10) 1 d D U P A 2
H2D_3^b H 0.425648 0.038757 0.729740 0.172 Uiso 0.382(10) 1 calc R U P A 2
H2E_3^b H 0.462946 -0.006570 0.729636 0.172 Uiso 0.382(10) 1 calc R U P A 2
H2F_3^b H 0.464437 0.015906 0.781593 0.172 Uiso 0.382(10) 1 calc R U P A 2
O1_4 O 0.2741(3) 0.31967(14) 0.45980(17) 0.0880(12) Uani 1 1 d D U . . .
S1_4^a S 0.21699(19) 0.30579(9) 0.49994(10) 0.0783(10) Uani 0.605(5) 1 d D U P
B 1
C1_4^a C 0.0953(9) 0.2964(4) 0.4658(5) 0.108(4) Uani 0.605(5) 1 d D U P B 1
H1A_4^a H 0.072149 0.319804 0.444925 0.161 Uiso 0.605(5) 1 calc R U P B 1
H1B_4^a H 0.054585 0.291900 0.489810 0.161 Uiso 0.605(5) 1 calc R U P B 1
H1C_4^a H 0.094007 0.272620 0.444585 0.161 Uiso 0.605(5) 1 calc R U P B 1
C2_4^a C 0.1893(8) 0.3515(3) 0.5342(4) 0.083(3) Uani 0.605(5) 1 d D U P B 1
H2A_4^a H 0.188507 0.375250 0.512924 0.124 Uiso 0.605(5) 1 calc R U P B 1
H2B_4^a H 0.237831 0.354884 0.565016 0.124 Uiso 0.605(5) 1 calc R U P B 1
H2C_4^a H 0.127172 0.348251 0.542742 0.124 Uiso 0.605(5) 1 calc R U P B 1
S1_4^b S 0.2963(6) 0.2765(2) 0.4515(3) 0.151(3) Uani 0.395(5) 1 d D U P B 2
C1_4^b C 0.1880(18) 0.2604(9) 0.4086(11) 0.178(11) Uani 0.395(5) 1 d D U P B 2
H1D_4^b H 0.153523 0.283976 0.392705 0.267 Uiso 0.395(5) 1 calc R U P B 2
H1E_4^b H 0.148026 0.245511 0.427195 0.267 Uiso 0.395(5) 1 calc R U P B 2
H1F_4^b H 0.204228 0.242886 0.382741 0.267 Uiso 0.395(5) 1 calc R U P B 2
C2_4^b C 0.3685(14) 0.2608(5) 0.3985(7) 0.111(6) Uani 0.395(5) 1 d D U P B 2
H2D_4^b H 0.334544 0.239201 0.377712 0.167 Uiso 0.395(5) 1 calc R U P B 2
H2E_4^b H 0.431939 0.251360 0.414723 0.167 Uiso 0.395(5) 1 calc R U P B 2
H2F_4^b H 0.374105 0.284153 0.377470 0.167 Uiso 0.395(5) 1 calc R U P B 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 O4_1_$1 1.977(4) 7_556 ?
Cu1 O1_1 1.979(4) . ?
Cu1 O4_2_$1 1.983(4) 7_556 ?
Cu1 O1_2 1.990(4) . ?
Cu1 O1_3 2.154(4) . ?
Cu1 Cu2_$1 2.6527(10) 7_556 ?
Cu2 O3_2 1.960(4) . ?
Cu2 O3_1 1.964(4) . ?
Cu2 O2_2_$1 1.969(4) 7_556 ?
Cu2 O2_1_$1 1.990(4) 7_556 ?
Cu2 O1_4 2.181(4) . ?
O1_1 C1_1 1.271(7) . ?
C1_1 O2_1 1.261(7) . ?
C1_1 C2_1 1.493(8) . ?
C2_1 C3_1 1.392(9) . ?
C2_1 C7_1 1.394(8) . ?
O3_1 C25_1 1.253(7) . ?
C3_1 C4_1 1.373(9) . ?
C3_1 H3_1 0.9300 . ?
O4_1 C25_1 1.272(7) . ?
C4_1 C5_1 1.380(10) . ?
C4_1 H4_1 0.9300 . ?
O5_1 C16_1 1.232(8) . ?
C5_1 C6_1 1.405(10) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.393(9) . ?
C6_1 C8_1 1.444(10) . ?
C7_1 H7_1 0.9300 . ?
C8_1 C9_1 1.197(9) . ?
C9_1 C10_1 1.443(9) . ?
C10_1 C15_1 1.393(9) . ?
C10_1 C11_1 1.405(8) . ?
C11_1 C12_1 1.385(8) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.376(8) . ?
C12_1 C16_1 1.475(8) . ?
C13_1 C14_1 1.406(8) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.410(9) . ?
C14_1 C17_1 1.424(9) . ?
C15_1 H15_1 0.9300 . ?
C16_1 H16_1 0.9300 . ?
C17_1 C18_1 1.212(9) . ?
C18_1 C19_1 1.433(9) . ?
C19_1 C24_1 1.388(8) . ?
C19_1 C20_1 1.410(8) . ?
C20_1 C21_1 1.379(9) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.366(9) . ?
C21_1 H21_1 0.9300 . ?
C22_1 C23_1 1.401(8) . ?
C22_1 H22_1 0.9300 . ?
C23_1 C24_1 1.400(8) . ?
C23_1 C25_1 1.518(8) . ?
C24_1 H24_1 0.9300 . ?
O1_2 C1_2 1.262(7) . ?
C1_2 O2_2 1.264(7) . ?
C1_2 C2_2 1.504(8) . ?
C2_2 C3_2 1.389(8) . ?
C2_2 C7_2 1.396(8) . ?
O3_2 C25_2 1.273(7) . ?
C3_2 C4_2 1.390(8) . ?
C3_2 H3_2 0.9300 . ?
O4_2 C25_2 1.252(6) . ?
C4_2 C5_2 1.368(9) . ?
C4_2 H4_2 0.9300 . ?
O5_2 C16_2 1.205(8) . ?
C5_2 C6_2 1.433(8) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.391(8) . ?
C6_2 C8_2 1.410(9) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C9_2 1.189(9) . ?
C9_2 C10_2 1.464(10) . ?
C10_2 C11_2 1.400(9) . ?
C10_2 C15_2 1.400(9) . ?
C11_2 C12_2 1.391(9) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.401(9) . ?
C12_2 C17_2 1.435(10) . ?
C13_2 C14_2 1.406(9) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.370(9) . ?
C14_2 C16_2 1.494(9) . ?
C15_2 H15_2 0.9300 . ?
C16_2 H16_2 0.9300 . ?
C17_2 C18_2 1.201(9) . ?
C18_2 C19_2 1.444(9) . ?
C19_2 C24_2 1.380(8) . ?
C19_2 C20_2 1.394(9) . ?
C20_2 C21_2 1.375(8) . ?
C20_2 H20_2 0.9300 . ?
C21_2 C22_2 1.386(8) . ?
C21_2 H21_2 0.9300 . ?
C22_2 C23_2 1.360(8) . ?
C22_2 H22_2 0.9300 . ?
C23_2 C24_2 1.403(8) . ?
C23_2 C25_2 1.502(8) . ?
C24_2 H24_2 0.9300 . ?
O1_3 S1_3^b 1.460(8) . ?
O1_3 S1_3^a 1.551(8) . ?
S1_3^a C2_3^a 1.830(15) . ?
S1_3^a C1_3^a 1.870(14) . ?
C1_3^a H1A_3^a 0.9600 . ?
C1_3^a H1B_3^a 0.9600 . ?
C1_3^a H1C_3^a 0.9600 . ?
C2_3^a H2A_3^a 0.9600 . ?
C2_3^a H2B_3^a 0.9600 . ?
C2_3^a H2C_3^a 0.9600 . ?
S1_3^b C1_3^b 1.86(2) . ?
S1_3^b C2_3^b 1.890(14) . ?
C1_3^b H1D_3^b 0.9600 . ?
C1_3^b H1E_3^b 0.9600 . ?
C1_3^b H1F_3^b 0.9600 . ?
C2_3^b C2_3^b_$2 1.96(3) 2_656 ?
C2_3^b H2D_3^b 0.9600 . ?
C2_3^b H2E_3^b 0.9600 . ?
C2_3^b H2F_3^b 0.9600 . ?
O1_4 S1_4^b 1.466(8) . ?
O1_4 S1_4^a 1.543(5) . ?
S1_4^a C1_4^a 1.796(12) . ?
S1_4^a C2_4^a 1.834(11) . ?
C1_4^a H1A_4^a 0.9600 . ?
C1_4^a H1B_4^a 0.9600 . ?
C1_4^a H1C_4^a 0.9600 . ?
C2_4^a H2A_4^a 0.9600 . ?
C2_4^a H2B_4^a 0.9600 . ?
C2_4^a H2C_4^a 0.9600 . ?
S1_4^b C1_4^b 1.79(2) . ?
S1_4^b C2_4^b 1.984(18) . ?
C1_4^b H1D_4^b 0.9600 . ?
C1_4^b H1E_4^b 0.9600 . ?
C1_4^b H1F_4^b 0.9600 . ?
C2_4^b H2D_4^b 0.9600 . ?
C2_4^b H2E_4^b 0.9600 . ?
C2_4^b H2F_4^b 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4_1 Cu1 O1_1 167.07(17) 7_556 . ?
O4_1 Cu1 O4_2_$1 91.85(15) 7_556 7_556 ?
O1_1 Cu1 O4_2_$1 86.90(16) . 7_556 ?
O4_1 Cu1 O1_2 88.94(16) 7_556 . ?
O1_1 Cu1 O1_2 89.72(17) . . ?
O4_2 Cu1 O1_2 168.31(16) 7_556 . ?
O4_1 Cu1 O1_3 99.08(17) 7_556 . ?
O1_1 Cu1 O1_3 93.84(18) . . ?
O4_2 Cu1 O1_3 98.30(18) 7_556 . ?
O1_2 Cu1 O1_3 93.09(18) . . ?
O4_1 Cu1 Cu2_$1 83.66(12) 7_556 7_556 ?
O1_1 Cu1 Cu2_$1 83.41(12) . 7_556 ?
O4_2 Cu1 Cu2_$1 85.47(11) 7_556 7_556 ?
O1_2 Cu1 Cu2_$1 83.03(12) . 7_556 ?
O1_3 Cu1 Cu2_$1 175.23(14) . 7_556 ?
O3_2 Cu2 O3_1 90.26(16) . . ?
O3_2 Cu2 O2_2_$1 166.28(17) . 7_556 ?
O3_1 Cu2 O2_2_$1 89.47(16) . 7_556 ?
O3_2 Cu2 O2_1_$1 87.55(16) . 7_556 ?
O3_1 Cu2 O2_1_$1 167.95(16) . 7_556 ?
O2_2 Cu2 O2_1_$1 89.87(16) 7_556 7_556 ?
O3_2 Cu2 O1_4 95.72(17) . . ?
O3_1 Cu2 O1_4 94.11(17) . . ?
O2_2 Cu2 O1_4 97.98(17) 7_556 . ?
O2_1 Cu2 O1_4 97.90(17) 7_556 . ?
O3_2 Cu2 Cu1_$1 81.80(11) . 7_556 ?
O3_1 Cu2 Cu1_$1 83.79(11) . 7_556 ?
O2_2 Cu2 Cu1_$1 84.54(12) 7_556 7_556 ?
O2_1 Cu2 Cu1_$1 84.17(12) 7_556 7_556 ?
O1_4 Cu2 Cu1_$1 176.72(13) . 7_556 ?
C1_1 O1_1 Cu1 122.9(4) . . ?
O2_1 C1_1 O1_1 125.8(5) . . ?
O2_1 C1_1 C2_1 117.1(5) . . ?
O1_1 C1_1 C2_1 117.1(5) . . ?
C1_1 O2_1 Cu2_$1 121.1(4) . 7_556 ?
C3_1 C2_1 C7_1 119.0(6) . . ?
C3_1 C2_1 C1_1 120.8(5) . . ?
C7_1 C2_1 C1_1 120.2(6) . . ?
C25_1 O3_1 Cu2 121.9(4) . . ?
C4_1 C3_1 C2_1 120.8(6) . . ?
C4_1 C3_1 H3_1 119.6 . . ?
C2_1 C3_1 H3_1 119.6 . . ?
C25_1 O4_1 Cu1_$1 121.5(4) . 7_556 ?
C3_1 C4_1 C5_1 120.6(7) . . ?
C3_1 C4_1 H4_1 119.7 . . ?
C5_1 C4_1 H4_1 119.7 . . ?
C4_1 C5_1 C6_1 119.7(6) . . ?
C4_1 C5_1 H5_1 120.2 . . ?
C6_1 C5_1 H5_1 120.2 . . ?
C7_1 C6_1 C5_1 119.3(6) . . ?
C7_1 C6_1 C8_1 119.6(6) . . ?
C5_1 C6_1 C8_1 121.1(6) . . ?
C6_1 C7_1 C2_1 120.5(6) . . ?
C6_1 C7_1 H7_1 119.7 . . ?
C2_1 C7_1 H7_1 119.7 . . ?
C9_1 C8_1 C6_1 177.1(9) . . ?
C8_1 C9_1 C10_1 176.0(8) . . ?
C15_1 C10_1 C11_1 119.4(6) . . ?
C15_1 C10_1 C9_1 120.1(6) . . ?
C11_1 C10_1 C9_1 120.5(6) . . ?
C12_1 C11_1 C10_1 120.5(6) . . ?
C12_1 C11_1 H11_1 119.7 . . ?
C10_1 C11_1 H11_1 119.7 . . ?
C13_1 C12_1 C11_1 119.6(5) . . ?
C13_1 C12_1 C16_1 122.0(5) . . ?
C11_1 C12_1 C16_1 118.3(6) . . ?
C12_1 C13_1 C14_1 121.8(5) . . ?
C12_1 C13_1 H13_1 119.1 . . ?
C14_1 C13_1 H13_1 119.1 . . ?
C13_1 C14_1 C15_1 117.8(6) . . ?
C13_1 C14_1 C17_1 121.6(6) . . ?
C15_1 C14_1 C17_1 120.5(6) . . ?
C10_1 C15_1 C14_1 120.7(6) . . ?
C10_1 C15_1 H15_1 119.6 . . ?
C14_1 C15_1 H15_1 119.6 . . ?
O5_1 C16_1 C12_1 122.3(6) . . ?
O5_1 C16_1 H16_1 118.9 . . ?
C12_1 C16_1 H16_1 118.9 . . ?
C18_1 C17_1 C14_1 178.6(7) . . ?
C17_1 C18_1 C19_1 177.9(7) . . ?
C24_1 C19_1 C20_1 117.5(6) . . ?
C24_1 C19_1 C18_1 121.4(5) . . ?
C20_1 C19_1 C18_1 121.1(5) . . ?
C21_1 C20_1 C19_1 121.0(6) . . ?
C21_1 C20_1 H20_1 119.5 . . ?
C19_1 C20_1 H20_1 119.5 . . ?
C22_1 C21_1 C20_1 120.9(6) . . ?
C22_1 C21_1 H21_1 119.5 . . ?
C20_1 C21_1 H21_1 119.5 . . ?
C21_1 C22_1 C23_1 119.9(6) . . ?
C21_1 C22_1 H22_1 120.0 . . ?
C23_1 C22_1 H22_1 120.0 . . ?
C24_1 C23_1 C22_1 119.0(5) . . ?
C24_1 C23_1 C25_1 120.3(5) . . ?
C22_1 C23_1 C25_1 120.7(5) . . ?
C19_1 C24_1 C23_1 121.6(5) . . ?
C19_1 C24_1 H24_1 119.2 . . ?
C23_1 C24_1 H24_1 119.2 . . ?
O3_1 C25_1 O4_1 126.5(5) . . ?
O3_1 C25_1 C23_1 116.5(5) . . ?
O4_1 C25_1 C23_1 117.0(5) . . ?
C1_2 O1_2 Cu1 122.3(4) . . ?
O1_2 C1_2 O2_2 126.3(5) . . ?
O1_2 C1_2 C2_2 117.4(5) . . ?
O2_2 C1_2 C2_2 116.3(5) . . ?
C1_2 O2_2 Cu2_$1 121.5(4) . 7_556 ?
C3_2 C2_2 C7_2 119.4(5) . . ?
C3_2 C2_2 C1_2 121.4(6) . . ?
C7_2 C2_2 C1_2 119.2(5) . . ?
C25_2 O3_2 Cu2 125.4(3) . . ?
C2_2 C3_2 C4_2 120.6(6) . . ?
C2_2 C3_2 H3_2 119.7 . . ?
C4_2 C3_2 H3_2 119.7 . . ?
C25_2 O4_2 Cu1_$1 119.6(4) . 7_556 ?
C5_2 C4_2 C3_2 120.1(6) . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 121.0(6) . . ?
C4_2 C5_2 H5_2 119.5 . . ?
C6_2 C5_2 H5_2 119.5 . . ?
C7_2 C6_2 C8_2 121.2(5) . . ?
C7_2 C6_2 C5_2 117.5(6) . . ?
C8_2 C6_2 C5_2 121.3(5) . . ?
C6_2 C7_2 C2_2 121.4(6) . . ?
C6_2 C7_2 H7_2 119.3 . . ?
C2_2 C7_2 H7_2 119.3 . . ?
C9_2 C8_2 C6_2 179.2(7) . . ?
C8_2 C9_2 C10_2 176.5(7) . . ?
C11_2 C10_2 C15_2 118.8(6) . . ?
C11_2 C10_2 C9_2 121.7(6) . . ?
C15_2 C10_2 C9_2 119.5(6) . . ?
C12_2 C11_2 C10_2 122.2(6) . . ?
C12_2 C11_2 H11_2 118.9 . . ?
C10_2 C11_2 H11_2 118.9 . . ?
C11_2 C12_2 C13_2 118.1(6) . . ?
C11_2 C12_2 C17_2 122.4(6) . . ?
C13_2 C12_2 C17_2 119.4(6) . . ?
C12_2 C13_2 C14_2 119.8(6) . . ?
C12_2 C13_2 H13_2 120.1 . . ?
C14_2 C13_2 H13_2 120.1 . . ?
C15_2 C14_2 C13_2 121.3(6) . . ?
C15_2 C14_2 C16_2 120.3(6) . . ?
C13_2 C14_2 C16_2 118.4(6) . . ?
C14_2 C15_2 C10_2 119.8(6) . . ?
C14_2 C15_2 H15_2 120.1 . . ?
C10_2 C15_2 H15_2 120.1 . . ?
O5_2 C16_2 C14_2 122.5(7) . . ?
O5_2 C16_2 H16_2 118.8 . . ?
C14_2 C16_2 H16_2 118.8 . . ?
C18_2 C17_2 C12_2 176.7(9) . . ?
C17_2 C18_2 C19_2 175.6(7) . . ?
C24_2 C19_2 C20_2 119.3(5) . . ?
C24_2 C19_2 C18_2 119.0(6) . . ?
C20_2 C19_2 C18_2 121.6(6) . . ?
C21_2 C20_2 C19_2 120.3(6) . . ?
C21_2 C20_2 H20_2 119.8 . . ?
C19_2 C20_2 H20_2 119.8 . . ?
C20_2 C21_2 C22_2 119.6(6) . . ?
C20_2 C21_2 H21_2 120.2 . . ?
C22_2 C21_2 H21_2 120.2 . . ?
C23_2 C22_2 C21_2 121.1(5) . . ?
C23_2 C22_2 H22_2 119.4 . . ?
C21_2 C22_2 H22_2 119.4 . . ?
C22_2 C23_2 C24_2 119.3(5) . . ?
C22_2 C23_2 C25_2 122.7(5) . . ?
C24_2 C23_2 C25_2 118.0(5) . . ?
C19_2 C24_2 C23_2 120.3(5) . . ?
C19_2 C24_2 H24_2 119.9 . . ?
C23_2 C24_2 H24_2 119.9 . . ?
O4_2 C25_2 O3_2 125.3(5) . . ?
O4_2 C25_2 C23_2 118.8(5) . . ?
O3_2 C25_2 C23_2 115.9(5) . . ?
S1_3^b O1_3 Cu1 140.7(5) . . ?
S1_3^a O1_3 Cu1 112.5(4) . . ?
O1_3 S1_3^a C2_3^a 109.5(10) . . ?
O1_3 S1_3^a C1_3^a 101.0(6) . . ?
C2_3^a S1_3^a C1_3^a 76.0(12) . . ?
S1_3^a C1_3^a H1A_3^a 109.5 . . ?
S1_3^a C1_3^a H1B_3^a 109.5 . . ?
H1A_3^a C1_3^a H1B_3^a 109.5 . . ?
S1_3^a C1_3^a H1C_3^a 109.5 . . ?
H1A_3^a C1_3^a H1C_3^a 109.5 . . ?
H1B_3^a C1_3^a H1C_3^a 109.5 . . ?
S1_3^a C2_3^a H2A_3^a 109.5 . . ?
S1_3^a C2_3^a H2B_3^a 109.5 . . ?
H2A_3^a C2_3^a H2B_3^a 109.5 . . ?
S1_3^a C2_3^a H2C_3^a 109.5 . . ?
H2A_3^a C2_3^a H2C_3^a 109.5 . . ?
H2B_3^a C2_3^a H2C_3^a 109.5 . . ?
O1_3 S1_3^b C1_3^b 104.0(14) . . ?
O1_3 S1_3^b C2_3^b 101.6(8) . . ?
C1_3^b S1_3^b C2_3^b 78.7(13) . . ?
S1_3^b C1_3^b H1D_3^b 109.5 . . ?
S1_3^b C1_3^b H1E_3^b 109.5 . . ?
H1D_3^b C1_3^b H1E_3^b 109.5 . . ?
S1_3^b C1_3^b H1F_3^b 109.5 . . ?
H1D_3^b C1_3^b H1F_3^b 109.5 . . ?
H1E_3^b C1_3^b H1F_3^b 109.5 . . ?
S1_3^b C2_3^b C2_3^b_$2 159.9(7) . 2_656 ?
S1_3^b C2_3^b H2D_3^b 109.5 . . ?
C2_3^b C2_3^b H2D_3^b 89.8 2_656 . ?
S1_3^b C2_3^b H2E_3^b 109.5 . . ?
C2_3^b C2_3^b H2E_3^b 56.5 2_656 . ?
H2D_3^b C2_3^b H2E_3^b 109.5 . . ?
S1_3^b C2_3^b H2F_3^b 109.5 . . ?
C2_3^b C2_3^b H2F_3^b 67.4 2_656 . ?
H2D_3^b C2_3^b H2F_3^b 109.5 . . ?
H2E_3^b C2_3^b H2F_3^b 109.5 . . ?
S1_4^b O1_4 Cu2 131.6(4) . . ?
S1_4^a O1_4 Cu2 133.2(3) . . ?
O1_4 S1_4^a C1_4^a 106.5(5) . . ?
O1_4 S1_4^a C2_4^a 108.1(4) . . ?
C1_4^a S1_4^a C2_4^a 96.2(6) . . ?
S1_4^a C1_4^a H1A_4^a 109.5 . . ?
S1_4^a C1_4^a H1B_4^a 109.5 . . ?
H1A_4^a C1_4^a H1B_4^a 109.5 . . ?
S1_4^a C1_4^a H1C_4^a 109.5 . . ?
H1A_4^a C1_4^a H1C_4^a 109.5 . . ?
H1B_4^a C1_4^a H1C_4^a 109.5 . . ?
S1_4^a C2_4^a H2A_4^a 109.5 . . ?
S1_4^a C2_4^a H2B_4^a 109.5 . . ?
H2A_4^a C2_4^a H2B_4^a 109.5 . . ?
S1_4^a C2_4^a H2C_4^a 109.5 . . ?
H2A_4^a C2_4^a H2C_4^a 109.5 . . ?
H2B_4^a C2_4^a H2C_4^a 109.5 . . ?
O1_4 S1_4^b C1_4^b 101.4(11) . . ?
O1_4 S1_4^b C2_4^b 121.0(7) . . ?
C1_4^b S1_4^b C2_4^b 88.0(13) . . ?
S1_4^b C1_4^b H1D_4^b 109.5 . . ?
S1_4^b C1_4^b H1E_4^b 109.5 . . ?
H1D_4^b C1_4^b H1E_4^b 109.5 . . ?
S1_4^b C1_4^b H1F_4^b 109.5 . . ?
H1D_4^b C1_4^b H1F_4^b 109.5 . . ?
H1E_4^b C1_4^b H1F_4^b 109.5 . . ?
S1_4^b C2_4^b H2D_4^b 109.5 . . ?
S1_4^b C2_4^b H2E_4^b 109.5 . . ?
H2D_4^b C2_4^b H2E_4^b 109.5 . . ?
S1_4^b C2_4^b H2F_4^b 109.5 . . ?
H2D_4^b C2_4^b H2F_4^b 109.5 . . ?
H2E_4^b C2_4^b H2F_4^b 109.5 . . ?

_refine_diff_density_max         1.088
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.090



# 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 0.500 0.160 0.250 661 158 ' '
2 1.000 0.660 0.250 661 158 ' '
3 0.500 0.476 0.250 38 0 ' '
4 0.000 0.976 0.250 38 0 ' '
5 1.000 0.340 0.750 661 158 ' '
6 0.500 0.840 0.750 661 158 ' '
7 0.000 0.024 0.750 38 0 ' '
8 0.500 0.524 0.750 38 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


# start Validation Reply Form
_vrf_THETM01_sol_a_sq            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Despite using a highly brilliant synchrotron beamline, the poor scattering power of the crystals
does not allow for higher order data to be collected.  
;
# end Validation Reply Form

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1969622'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-03-05 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         ?
_chemical_formula_sum            'C168 H124 Cu4 N12 O20'
_chemical_formula_weight         2884.94

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'

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

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

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

_cell_length_a                   20.979(4)
_cell_length_b                   21.168(4)
_cell_length_c                   23.760(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.37(3)
_cell_angle_gamma                90
_cell_volume                     10014(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26835
_cell_measurement_theta_min      0.68
_cell_measurement_theta_max      22.55

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_F_000             2984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.472
_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            115160
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.1473
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.131
_diffrn_reflns_theta_max         24.413
_diffrn_reflns_theta_full        24.413
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             15671
_reflns_number_gt                8850
_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)+(0.1771P)²+62.9553P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15671
_refine_ls_number_parameters     926
_refine_ls_number_restraints     723
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.1220
_refine_ls_wR_factor_ref         0.3929
_refine_ls_wR_factor_gt          0.3456
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.010
_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 0.58636(6) 1.01518(5) 0.32070(6) 0.0582(4) Uani 1 1 d . U . . .
Cu2 Cu 0.54742(6) 1.01075(5) 0.20468(6) 0.0552(4) Uani 1 1 d . U . . .
O1_1 O 0.4911(4) 1.0036(3) 0.3112(3) 0.0703(19) Uani 1 1 d . U . . .
C1_1 C 0.4489(6) 1.0063(5) 0.2617(5) 0.066(3) Uani 1 1 d . U . . .
N1_1 N -0.0727(4) 1.1156(4) -0.0005(4) 0.072(2) Uani 1 1 d . U . . .
O2_1 O 0.4573(3) 1.0105(3) 0.2129(3) 0.0609(16) Uani 1 1 d . U . . .
C2_1 C 0.3745(6) 1.0005(7) 0.2601(6) 0.093(4) Uani 1 1 d . U . . .
N2_1 N -0.3389(5) 1.1819(6) -0.0509(4) 0.094(3) Uani 1 1 d . U . . .
O3_1 O 0.3568(4) 0.9898(3) -0.2132(3) 0.0665(18) Uani 1 1 d . U . . .
C3_1 C 0.3600(8) 1.0069(10) 0.3118(7) 0.147(7) Uani 1 1 d . U . . .
H3_1 H 0.393430 1.010802 0.348198 0.177 Uiso 1 1 calc R U . . .
O4_1 O 0.3247(3) 0.9735(3) -0.3106(3) 0.0647(18) Uani 1 1 d . U . . .
C5_1 C 0.2400(7) 1.0125(11) 0.2520(7) 0.149(7) Uani 1 1 d . U . . .
H5_1 H 0.195454 1.018456 0.250066 0.179 Uiso 1 1 calc R U . . .
C6_1 C 0.2570(6) 1.0088(8) 0.2011(7) 0.102(4) Uani 1 1 d . U . . .
C7_1 C 0.3238(5) 1.0013(6) 0.2049(6) 0.079(3) Uani 1 1 d . U . . .
H7_1 H 0.335243 0.996629 0.170399 0.095 Uiso 1 1 calc R U . . .
C8_1 C 0.2085(6) 1.0146(6) 0.1456(6) 0.083(3) Uani 1 1 d . U . . .
C9_1 C 0.1719(7) 1.0251(6) 0.0965(7) 0.084(3) Uani 1 1 d . U . . .
C10_1 C 0.1267(6) 1.0382(5) 0.0368(6) 0.071(3) Uani 1 1 d . U . . .
C11_1 C 0.1485(5) 1.0238(4) -0.0098(6) 0.069(3) Uani 1 1 d . U . . .
H11_1 H 0.191496 1.007558 -0.002951 0.083 Uiso 1 1 calc R U . . .
C12_1 C 0.1067(5) 1.0332(4) -0.0681(6) 0.069(3) Uani 1 1 d . U . . .
C13_1 C 0.0409(5) 1.0578(4) -0.0768(5) 0.060(2) Uani 1 1 d . U . . .
H13_1 H 0.011475 1.062596 -0.115079 0.073 Uiso 1 1 calc R U . . .
C14_1 C 0.0212(5) 1.0743(5) -0.0302(6) 0.068(3) Uani 1 1 d . U . . .
C15_1 C 0.0635(5) 1.0629(5) 0.0277(5) 0.067(3) Uani 1 1 d . U . . .
H15_1 H 0.048862 1.071998 0.059858 0.080 Uiso 1 1 calc R U . . .
C16_1 C -0.0482(6) 1.0970(5) -0.0418(6) 0.078(3) Uani 1 1 d . U . . .
H16_1 H -0.076136 1.098196 -0.080908 0.094 Uiso 1 1 calc R U . . .
C17_1 C -0.1395(6) 1.1354(5) -0.0171(6) 0.081(3) Uani 1 1 d . U . . .
C18_1 C -0.1767(7) 1.1544(8) -0.0760(6) 0.110(5) Uani 1 1 d . U . . .
H18_1 H -0.155774 1.153916 -0.105185 0.132 Uiso 1 1 calc R U . . .
C19_1 C -0.2398(7) 1.1724(9) -0.0901(7) 0.122(5) Uani 1 1 d . U . . .
H19_1 H -0.262780 1.187392 -0.127801 0.147 Uiso 1 1 calc R U . . .
C20_1 C -0.2720(7) 1.1682(7) -0.0445(5) 0.095(4) Uani 1 1 d . U . . .
C21_1 C -0.2387(6) 1.1467(5) 0.0102(5) 0.078(3) Uani 1 1 d . U . . .
C22_1 C -0.1702(5) 1.1327(5) 0.0252(5) 0.068(3) Uani 1 1 d . U . . .
H22_1 H -0.145855 1.121656 0.063949 0.081 Uiso 1 1 calc R U . . .
C23_1 C -0.3492(6) 1.1689(6) 0.0030(6) 0.087(4) Uani 1 1 d . U . . .
C24_1 C -0.2851(5) 1.1479(5) 0.0439(5) 0.065(3) Uani 1 1 d . U . . .
C25_1 C -0.2801(6) 1.1323(5) 0.1001(6) 0.084(3) Uani 1 1 d . U . . .
H25_1 H -0.239321 1.119247 0.126661 0.100 Uiso 1 1 calc R U . . .
C26_1 C -0.3409(6) 1.1363(6) 0.1183(7) 0.092(4) Uani 1 1 d . U . . .
H26_1 H -0.339971 1.126591 0.156753 0.110 Uiso 1 1 calc R U . . .
C27_1 C -0.3998(6) 1.1554(7) 0.0752(7) 0.096(4) Uani 1 1 d . U . . .
H27_1 H -0.438519 1.158018 0.086222 0.116 Uiso 1 1 calc R U . . .
C28_1 C -0.4051(6) 1.1705(6) 0.0186(7) 0.086(4) Uani 1 1 d . U . . .
H28_1 H -0.446236 1.181569 -0.008546 0.103 Uiso 1 1 calc R U . . .
C29_1 C -0.3867(7) 1.2080(10) -0.1017(8) 0.143(6) Uani 1 1 d . U . . .
H29A_1 H -0.369774 1.247268 -0.112647 0.171 Uiso 1 1 calc R U . . .
H29B_1 H -0.428189 1.216903 -0.093436 0.171 Uiso 1 1 calc R U . . .
C30_1 C -0.3995(14) 1.1595(14) -0.1532(12) 0.259(15) Uani 1 1 d . U . . .
H30A_1 H -0.438077 1.172212 -0.185302 0.389 Uiso 1 1 calc R U . . .
H30B_1 H -0.407426 1.118508 -0.139296 0.389 Uiso 1 1 calc R U . . .
H30C_1 H -0.360951 1.157633 -0.166634 0.389 Uiso 1 1 calc R U . . .
C31_1 C 0.1281(5) 1.0204(4) -0.1181(5) 0.065(3) Uani 1 1 d . U . . .
C32_1 C 0.1437(5) 1.0067(5) -0.1607(6) 0.069(3) Uani 1 1 d . U . . .
C33_1 C 0.1591(5) 0.9935(4) -0.2136(5) 0.061(3) Uani 1 1 d . U . . .
C34_1 C 0.1097(6) 0.9804(4) -0.2663(6) 0.069(3) Uani 1 1 d . U . . .
H34_1 H 0.064952 0.980961 -0.267542 0.083 Uiso 1 1 calc R U . . .
C35_1 C 0.1246(6) 0.9668(5) -0.3156(6) 0.074(3) Uani 1 1 d . U . . .
H35_1 H 0.090339 0.957205 -0.350288 0.089 Uiso 1 1 calc R U . . .
C36_1 C 0.1917(5) 0.9669(4) -0.3156(5) 0.063(3) Uani 1 1 d . U . . .
H36_1 H 0.201693 0.958434 -0.350304 0.076 Uiso 1 1 calc R U . . .
C37_1 C 0.2415(5) 0.9793(4) -0.2646(5) 0.058(2) Uani 1 1 d . U . . .
C38_1 C 0.2253(5) 0.9914(4) -0.2136(5) 0.059(2) Uani 1 1 d . U . . .
H38_1 H 0.259727 0.998279 -0.178285 0.071 Uiso 1 1 calc R U . . .
C39_1 C 0.3144(5) 0.9797(4) -0.2623(5) 0.054(2) Uani 1 1 d . U . . .
C4_1 C 0.2897(8) 1.0074(12) 0.3067(8) 0.174(8) Uani 1 1 d . U . . .
H4_1 H 0.277308 1.004142 0.340854 0.209 Uiso 1 1 calc R U . . .
O1_2 O 0.5962(4) 0.9248(3) 0.3160(3) 0.0660(18) Uani 1 1 d . U . . .
C1_2 C 0.5794(5) 0.8953(5) 0.2669(5) 0.064(3) Uani 1 1 d . U . . .
N1_2 N 0.3545(4) 0.4548(4) -0.0309(4) 0.062(2) Uani 1 1 d . U . . .
O2_2 O 0.5517(3) 0.9192(3) 0.2155(3) 0.0599(16) Uani 1 1 d . U . . .
C2_2 C 0.5871(5) 0.8245(5) 0.2699(5) 0.064(3) Uani 1 1 d . U . . .
N2_2 N 0.2306(5) 0.2287(4) -0.0102(5) 0.097(3) Uani 1 1 d . U . . .
O3_2 O 0.4482(3) 0.8963(3) -0.2148(3) 0.0594(16) Uani 1 1 d . U . . .
C3_2 C 0.6145(5) 0.7940(4) 0.3219(5) 0.066(3) Uani 1 1 d . U . . .
H3_2 H 0.628050 0.817112 0.356924 0.080 Uiso 1 1 calc R U . . .
O4_2 O 0.4288(3) 0.8916(3) -0.3118(3) 0.0616(17) Uani 1 1 d . U . . .
C5_2 C 0.5985(7) 0.6937(5) 0.2745(5) 0.095(4) Uani 1 1 d . U . . .
H5_2 H 0.601671 0.649941 0.277785 0.113 Uiso 1 1 calc R U . . .
C6_2 C 0.5688(5) 0.7229(4) 0.2185(5) 0.061(2) Uani 1 1 d . U . . .
C7_2 C 0.5654(4) 0.7888(4) 0.2171(5) 0.055(2) Uani 1 1 d . U . . .
H7_2 H 0.548523 0.809443 0.180856 0.065 Uiso 1 1 calc R U . . .
C8_2 C 0.5451(5) 0.6870(4) 0.1658(5) 0.059(2) Uani 1 1 d . U . . .
C9_2 C 0.5214(5) 0.6637(4) 0.1197(5) 0.061(2) Uani 1 1 d . U . . .
C10_2 C 0.4905(4) 0.6296(4) 0.0646(5) 0.059(2) Uani 1 1 d . U . . .
C11_2 C 0.4883(4) 0.6577(4) 0.0110(4) 0.056(2) Uani 1 1 d . U . . .
H11_2 H 0.507830 0.696971 0.010209 0.067 Uiso 1 1 calc R U . . .
C12_2 C 0.4556(5) 0.6252(4) -0.0423(4) 0.056(2) Uani 1 1 d . U . . .
C13_2 C 0.4253(4) 0.5682(4) -0.0406(4) 0.056(2) Uani 1 1 d . U . . .
H13_2 H 0.403398 0.547527 -0.075971 0.067 Uiso 1 1 calc R U . . .
C14_2 C 0.4265(4) 0.5402(4) 0.0133(4) 0.052(2) Uani 1 1 d . U . . .
C15_2 C 0.4588(5) 0.5707(4) 0.0655(5) 0.060(2) Uani 1 1 d . U . . .
H15_2 H 0.459822 0.552674 0.101499 0.072 Uiso 1 1 calc R U . . .
C16_2 C 0.3917(5) 0.4799(4) 0.0146(5) 0.057(2) Uani 1 1 d . U . . .
H16_2 H 0.398112 0.460061 0.050841 0.068 Uiso 1 1 calc R U . . .
C17_2 C 0.3229(5) 0.3980(4) -0.0251(5) 0.061(3) Uani 1 1 d . U . . .
C18_2 C 0.2543(5) 0.3892(5) -0.0607(6) 0.085(4) Uani 1 1 d . U . . .
H18_2 H 0.231033 0.421507 -0.085201 0.102 Uiso 1 1 calc R U . . .
C19_2 C 0.2235(6) 0.3325(5) -0.0582(7) 0.105(5) Uani 1 1 d . U . . .
H19_2 H 0.181167 0.324855 -0.085099 0.126 Uiso 1 1 calc R U . . .
C20_2 C 0.2525(5) 0.2878(5) -0.0182(6) 0.081(3) Uani 1 1 d . U . . .
C21_2 C 0.3197(5) 0.2940(4) 0.0135(5) 0.066(3) Uani 1 1 d . U . . .
C23_2 C 0.2848(6) 0.1990(5) 0.0336(6) 0.088(4) Uani 1 1 d . U . . .
C24_2 C 0.3417(5) 0.2368(4) 0.0491(5) 0.069(3) Uani 1 1 d . U . . .
C25_2 C 0.4021(7) 0.2163(5) 0.0880(5) 0.083(3) Uani 1 1 d . U . . .
H25_2 H 0.440538 0.241192 0.096753 0.100 Uiso 1 1 calc R U . . .
C26_2 C 0.4033(7) 0.1567(5) 0.1134(6) 0.099(4) Uani 1 1 d . U . . .
H26_2 H 0.442942 0.141996 0.140603 0.118 Uiso 1 1 calc R U . . .
C27_2 C 0.3482(8) 0.1202(5) 0.0993(6) 0.097(4) Uani 1 1 d . U . . .
H27_2 H 0.351544 0.079786 0.115338 0.116 Uiso 1 1 calc R U . . .
C28_2 C 0.2874(8) 0.1400(5) 0.0623(7) 0.101(4) Uani 1 1 d . U . . .
H28_2 H 0.249035 0.115505 0.056286 0.121 Uiso 1 1 calc R U . . .
C29_2 C 0.1679(8) 0.2006(7) -0.0383(9) 0.157(7) Uani 1 1 d D U . . .
H29A_2 H 0.172214 0.154921 -0.035963 0.189 Uiso 1 1 calc R U . . .
H29B_2 H 0.152134 0.212537 -0.079776 0.189 Uiso 1 1 calc R U . . .
C30_2 C 0.1169(12) 0.2228(11) -0.0071(14) 0.271(14) Uani 1 1 d D U . . .
H30A_2 H 0.106553 0.266584 -0.015730 0.406 Uiso 1 1 calc R U . . .
H30B_2 H 0.136144 0.217255 0.035014 0.406 Uiso 1 1 calc R U . . .
H30C_2 H 0.076539 0.198194 -0.021198 0.406 Uiso 1 1 calc R U . . .
C31_2 C 0.4544(5) 0.6528(4) -0.0979(4) 0.053(2) Uani 1 1 d . U . . .
C32_2 C 0.4490(5) 0.6733(4) -0.1455(5) 0.063(3) Uani 1 1 d . U . . .
C33_2 C 0.4425(6) 0.7031(5) -0.2020(5) 0.070(3) Uani 1 1 d . U . . .
C34_2 C 0.4396(8) 0.6676(5) -0.2513(5) 0.101(4) Uani 1 1 d . U . . .
H34_2 H 0.434810 0.624019 -0.249929 0.121 Uiso 1 1 calc R U . . .
C35_2 C 0.4437(9) 0.6966(6) -0.3050(6) 0.111(5) Uani 1 1 d . U . . .
H35_2 H 0.449671 0.672465 -0.335663 0.134 Uiso 1 1 calc R U . . .
C36_2 C 0.4383(6) 0.7613(5) -0.3091(5) 0.080(3) Uani 1 1 d . U . . .
H36_2 H 0.434317 0.781454 -0.344811 0.096 Uiso 1 1 calc R U . . .
C37_2 C 0.4390(5) 0.7970(4) -0.2585(5) 0.063(3) Uani 1 1 d . U . . .
C38_2 C 0.4428(5) 0.7680(4) -0.2063(4) 0.060(2) Uani 1 1 d . U . . .
H38_2 H 0.445649 0.792407 -0.173051 0.072 Uiso 1 1 calc R U . . .
C39_2 C 0.4379(5) 0.8675(5) -0.2624(4) 0.055(2) Uani 1 1 d . U . . .
C22_2 C 0.3553(5) 0.3508(4) 0.0135(5) 0.063(3) Uani 1 1 d . U . . .
H22_2 H 0.398946 0.356241 0.038636 0.076 Uiso 1 1 calc R U . . .
C4_2 C 0.6226(7) 0.7317(5) 0.3240(5) 0.088(4) Uani 1 1 d . U . . .
H4_2 H 0.645320 0.712892 0.360126 0.106 Uiso 1 1 calc R U . . .
O1_3 O 0.6207(4) 1.0155(3) 0.4138(4) 0.0709(19) Uani 1 1 d D U . . .
N1_3 N 0.6082(9) 1.0480(8) 0.4984(6) 0.210(8) Uani 1 1 d D U . . .
C2_3 C 0.6699(14) 1.0156(14) 0.5334(9) 0.292(18) Uani 1 1 d D U . . .
H2A_3 H 0.677235 1.022928 0.574861 0.438 Uiso 1 1 calc R U . . .
H2B_3 H 0.665463 0.971050 0.525544 0.438 Uiso 1 1 calc R U . . .
H2C_3 H 0.707363 1.031627 0.522781 0.438 Uiso 1 1 calc R U . . .
C3_3 C 0.5761(14) 1.0874(14) 0.5289(10) 0.274(16) Uani 1 1 d D U . . .
H3A_3 H 0.597452 1.082972 0.570884 0.410 Uiso 1 1 calc R U . . .
H3B_3 H 0.579181 1.130585 0.517638 0.410 Uiso 1 1 calc R U . . .
H3C_3 H 0.529651 1.075621 0.519116 0.410 Uiso 1 1 calc R U . . .
C1_3 C 0.5935(10) 1.0406(9) 0.4397(7) 0.157(7) Uani 1 1 d D U . . .
H1_3 H 0.553820 1.059852 0.417140 0.188 Uiso 1 1 calc R U . . .
C1_4 C 0.4504(6) 1.0005(4) 0.0825(5) 0.082(3) Uani 1 1 d D U . . .
H1_4 H 0.427120 0.975447 0.101546 0.099 Uiso 1 1 calc R U . . .
O1_4 O 0.5104(3) 1.0129(3) 0.1117(4) 0.0706(19) Uani 1 1 d D U . . .
N1_4 N 0.4160(4) 1.0188(4) 0.0274(4) 0.080(3) Uani 1 1 d D U . . .
C2_4 C 0.4448(7) 1.0649(6) -0.0028(5) 0.095(4) Uani 1 1 d D U . . .
H2A_4 H 0.419067 1.065882 -0.044084 0.142 Uiso 1 1 calc R U . . .
H2B_4 H 0.490326 1.053407 0.001517 0.142 Uiso 1 1 calc R U . . .
H2C_4 H 0.443975 1.105871 0.014310 0.142 Uiso 1 1 calc R U . . .
C3_4 C 0.3468(7) 0.9996(7) -0.0037(7) 0.125(6) Uani 1 1 d D U . . .
H3A_4 H 0.325426 1.031098 -0.032549 0.187 Uiso 1 1 calc R U . . .
H3B_4 H 0.322604 0.995285 0.024370 0.187 Uiso 1 1 calc R U . . .
H3C_4 H 0.346887 0.959946 -0.023169 0.187 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1_2 1.931(6) . ?
Cu1 O1_1 1.954(7) . ?
Cu1 O4_1_$1 1.970(7) 3_675 ?
Cu1 O4_2_$1 2.000(6) 3_675 ?
Cu1 O1_3 2.099(8) . ?
Cu1 Cu2 2.6184(19) . ?
Cu2 O2_2 1.953(6) . ?
Cu2 O3_1_$1 1.956(7) 3_675 ?
Cu2 O2_1 1.961(7) . ?
Cu2 O3_2_$1 1.981(6) 3_675 ?
Cu2 O1_4 2.098(8) . ?
O1_1 C1_1 1.230(12) . ?
C1_1 O2_1 1.231(12) . ?
C1_1 C2_1 1.553(16) . ?
N1_1 C16_1 1.302(14) . ?
N1_1 C17_1 1.396(14) . ?
C2_1 C3_1 1.362(19) . ?
C2_1 C7_1 1.405(17) . ?
N2_1 C23_1 1.392(16) . ?
N2_1 C20_1 1.393(15) . ?
N2_1 C29_1 1.416(17) . ?
O3_1 C39_1 1.243(11) . ?
C3_1 C4_1 1.44(2) . ?
O4_1 C39_1 1.241(11) . ?
C5_1 C6_1 1.367(19) . ?
C5_1 C4_1 1.39(2) . ?
C6_1 C7_1 1.384(16) . ?
C6_1 C8_1 1.395(19) . ?
C8_1 C9_1 1.198(18) . ?
C9_1 C10_1 1.462(19) . ?
C10_1 C11_1 1.359(15) . ?
C10_1 C15_1 1.378(15) . ?
C11_1 C12_1 1.400(15) . ?
C12_1 C31_1 1.422(16) . ?
C12_1 C13_1 1.428(14) . ?
C13_1 C14_1 1.344(14) . ?
C14_1 C15_1 1.402(15) . ?
C14_1 C16_1 1.475(15) . ?
C17_1 C22_1 1.355(15) . ?
C17_1 C18_1 1.429(17) . ?
C18_1 C19_1 1.315(17) . ?
C19_1 C20_1 1.449(17) . ?
C20_1 C21_1 1.346(16) . ?
C21_1 C22_1 1.401(15) . ?
C21_1 C24_1 1.442(15) . ?
C23_1 C28_1 1.337(16) . ?
C23_1 C24_1 1.458(16) . ?
C24_1 C25_1 1.347(15) . ?
C25_1 C26_1 1.473(16) . ?
C26_1 C27_1 1.395(19) . ?
C27_1 C28_1 1.352(18) . ?
C29_1 C30_1 1.55(3) . ?
C31_1 C32_1 1.193(15) . ?
C32_1 C33_1 1.421(16) . ?
C33_1 C34_1 1.379(15) . ?
C33_1 C38_1 1.390(13) . ?
C34_1 C35_1 1.335(16) . ?
C35_1 C36_1 1.407(15) . ?
C36_1 C37_1 1.352(13) . ?
C37_1 C38_1 1.382(14) . ?
C37_1 C39_1 1.511(13) . ?
O1_2 C1_2 1.270(12) . ?
C1_2 O2_2 1.281(11) . ?
C1_2 C2_2 1.505(14) . ?
N1_2 C16_2 1.235(12) . ?
N1_2 C17_2 1.401(11) . ?
C2_2 C3_2 1.351(14) . ?
C2_2 C7_2 1.413(13) . ?
N2_2 C20_2 1.366(12) . ?
N2_2 C29_2 1.406(16) . ?
N2_2 C23_2 1.424(14) . ?
O3_2 C39_2 1.242(11) . ?
C3_2 C4_2 1.330(14) . ?
O4_2 C39_2 1.239(10) . ?
C5_2 C4_2 1.381(16) . ?
C5_2 C6_2 1.421(15) . ?
C6_2 C7_2 1.396(12) . ?
C6_2 C8_2 1.414(14) . ?
C8_2 C9_2 1.161(13) . ?
C9_2 C10_2 1.456(14) . ?
C10_2 C11_2 1.394(13) . ?
C10_2 C15_2 1.416(13) . ?
C11_2 C12_2 1.414(13) . ?
C12_2 C13_2 1.370(12) . ?
C12_2 C31_2 1.438(14) . ?
C13_2 C14_2 1.403(13) . ?
C14_2 C15_2 1.373(13) . ?
C14_2 C16_2 1.476(12) . ?
C17_2 C22_2 1.381(13) . ?
C17_2 C18_2 1.433(14) . ?
C18_2 C19_2 1.374(14) . ?
C19_2 C20_2 1.344(16) . ?
C20_2 C21_2 1.380(14) . ?
C21_2 C22_2 1.416(12) . ?
C21_2 C24_2 1.466(14) . ?
C23_2 C24_2 1.387(14) . ?
C23_2 C28_2 1.416(15) . ?
C24_2 C25_2 1.383(15) . ?
C25_2 C26_2 1.396(14) . ?
C26_2 C27_2 1.342(17) . ?
C27_2 C28_2 1.367(18) . ?
C29_2 C30_2 1.555(17) . ?
C31_2 C32_2 1.183(13) . ?
C32_2 C33_2 1.449(14) . ?
C33_2 C34_2 1.376(15) . ?
C33_2 C38_2 1.378(13) . ?
C34_2 C35_2 1.443(17) . ?
C35_2 C36_2 1.375(15) . ?
C36_2 C37_2 1.416(14) . ?
C37_2 C38_2 1.364(13) . ?
C37_2 C39_2 1.495(13) . ?
O1_3 C1_3 1.098(14) . ?
N1_3 C1_3 1.339(16) . ?
N1_3 C3_3 1.410(17) . ?
N1_3 C2_3 1.470(18) . ?
C1_4 O1_4 1.258(12) . ?
C1_4 N1_4 1.337(13) . ?
N1_4 C2_4 1.450(13) . ?
N1_4 C3_4 1.464(13) . ?

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
O1_2 Cu1 O1_1 89.6(3) . . ?
O1_2 Cu1 O4_1_$1 89.5(3) . 3_675 ?
O1_1 Cu1 O4_1_$1 167.1(3) . 3_675 ?
O1_2 Cu1 O4_2_$1 171.1(3) . 3_675 ?
O1_1 Cu1 O4_2_$1 89.4(3) . 3_675 ?
O4_1 Cu1 O4_2_$1 89.6(3) 3_675 3_675 ?
O1_2 Cu1 O1_3 93.3(3) . . ?
O1_1 Cu1 O1_3 97.0(3) . . ?
O4_1 Cu1 O1_3 96.0(3) 3_675 . ?
O4_2 Cu1 O1_3 95.7(3) 3_675 . ?
O1_2 Cu1 Cu2 84.7(2) . . ?
O1_1 Cu1 Cu2 84.6(2) . . ?
O4_1 Cu1 Cu2 82.5(2) 3_675 . ?
O4_2 Cu1 Cu2 86.42(19) 3_675 . ?
O1_3 Cu1 Cu2 177.4(2) . . ?
O2_2 Cu2 O3_1_$1 88.8(3) . 3_675 ?
O2_2 Cu2 O2_1 89.4(3) . . ?
O3_1 Cu2 O2_1 168.9(3) 3_675 . ?
O2_2 Cu2 O3_2_$1 166.2(3) . 3_675 ?
O3_1 Cu2 O3_2_$1 89.2(3) 3_675 3_675 ?
O2_1 Cu2 O3_2_$1 90.0(3) . 3_675 ?
O2_2 Cu2 O1_4 98.4(3) . . ?
O3_1 Cu2 O1_4 97.8(3) 3_675 . ?
O2_1 Cu2 O1_4 93.2(3) . . ?
O3_2 Cu2 O1_4 95.4(3) 3_675 . ?
O2_2 Cu2 Cu1 84.9(2) . . ?
O3_1 Cu2 Cu1 85.5(2) 3_675 . ?
O2_1 Cu2 Cu1 83.4(2) . . ?
O3_2 Cu2 Cu1 81.3(2) 3_675 . ?
O1_4 Cu2 Cu1 175.3(2) . . ?
C1_1 O1_1 Cu1 120.5(7) . . ?
O1_1 C1_1 O2_1 129.0(11) . . ?
O1_1 C1_1 C2_1 115.8(10) . . ?
O2_1 C1_1 C2_1 115.1(10) . . ?
C16_1 N1_1 C17_1 118.5(11) . . ?
C1_1 O2_1 Cu2 121.6(7) . . ?
C3_1 C2_1 C7_1 121.4(12) . . ?
C3_1 C2_1 C1_1 118.6(12) . . ?
C7_1 C2_1 C1_1 118.8(11) . . ?
C23_1 N2_1 C20_1 107.6(9) . . ?
C23_1 N2_1 C29_1 126.0(11) . . ?
C20_1 N2_1 C29_1 126.4(11) . . ?
C39_1 O3_1 Cu2_$1 120.3(7) . 3_675 ?
C2_1 C3_1 C4_1 116.1(15) . . ?
C39_1 O4_1 Cu1_$1 123.2(7) . 3_675 ?
C6_1 C5_1 C4_1 119.6(13) . . ?
C5_1 C6_1 C7_1 119.3(13) . . ?
C5_1 C6_1 C8_1 121.1(12) . . ?
C7_1 C6_1 C8_1 119.6(12) . . ?
C6_1 C7_1 C2_1 121.1(12) . . ?
C9_1 C8_1 C6_1 172.0(13) . . ?
C8_1 C9_1 C10_1 179.5(16) . . ?
C11_1 C10_1 C15_1 120.7(12) . . ?
C11_1 C10_1 C9_1 117.8(11) . . ?
C15_1 C10_1 C9_1 121.5(11) . . ?
C10_1 C11_1 C12_1 120.5(11) . . ?
C11_1 C12_1 C31_1 122.4(10) . . ?
C11_1 C12_1 C13_1 118.1(11) . . ?
C31_1 C12_1 C13_1 119.5(11) . . ?
C14_1 C13_1 C12_1 120.6(11) . . ?
C13_1 C14_1 C15_1 120.0(10) . . ?
C13_1 C14_1 C16_1 118.2(11) . . ?
C15_1 C14_1 C16_1 121.4(10) . . ?
C10_1 C15_1 C14_1 120.0(11) . . ?
N1_1 C16_1 C14_1 123.9(11) . . ?
C22_1 C17_1 N1_1 116.6(11) . . ?
C22_1 C17_1 C18_1 119.9(10) . . ?
N1_1 C17_1 C18_1 123.4(11) . . ?
C19_1 C18_1 C17_1 121.7(12) . . ?
C18_1 C19_1 C20_1 117.5(12) . . ?
C21_1 C20_1 N2_1 112.0(11) . . ?
C21_1 C20_1 C19_1 121.4(11) . . ?
N2_1 C20_1 C19_1 126.6(11) . . ?
C20_1 C21_1 C22_1 119.7(11) . . ?
C20_1 C21_1 C24_1 107.1(11) . . ?
C22_1 C21_1 C24_1 132.9(11) . . ?
C17_1 C22_1 C21_1 119.5(11) . . ?
C28_1 C23_1 N2_1 130.9(13) . . ?
C28_1 C23_1 C24_1 121.8(13) . . ?
N2_1 C23_1 C24_1 107.2(10) . . ?
C25_1 C24_1 C21_1 133.6(12) . . ?
C25_1 C24_1 C23_1 120.3(11) . . ?
C21_1 C24_1 C23_1 106.1(10) . . ?
C24_1 C25_1 C26_1 118.2(12) . . ?
C27_1 C26_1 C25_1 116.8(13) . . ?
C28_1 C27_1 C26_1 125.1(11) . . ?
C23_1 C28_1 C27_1 117.7(13) . . ?
N2_1 C29_1 C30_1 108.2(17) . . ?
C32_1 C31_1 C12_1 176.2(10) . . ?
C31_1 C32_1 C33_1 176.1(12) . . ?
C34_1 C33_1 C38_1 117.3(10) . . ?
C34_1 C33_1 C32_1 121.8(10) . . ?
C38_1 C33_1 C32_1 120.9(10) . . ?
C35_1 C34_1 C33_1 121.5(11) . . ?
C34_1 C35_1 C36_1 120.7(11) . . ?
C37_1 C36_1 C35_1 119.4(11) . . ?
C36_1 C37_1 C38_1 119.2(10) . . ?
C36_1 C37_1 C39_1 121.4(10) . . ?
C38_1 C37_1 C39_1 119.4(9) . . ?
C37_1 C38_1 C33_1 121.9(10) . . ?
O4_1 C39_1 O3_1 127.2(9) . . ?
O4_1 C39_1 C37_1 115.7(9) . . ?
O3_1 C39_1 C37_1 116.9(9) . . ?
C5_1 C4_1 C3_1 121.7(14) . . ?
C1_2 O1_2 Cu1 122.5(6) . . ?
O1_2 C1_2 O2_2 126.3(9) . . ?
O1_2 C1_2 C2_2 116.8(9) . . ?
O2_2 C1_2 C2_2 116.6(9) . . ?
C16_2 N1_2 C17_2 118.2(9) . . ?
C1_2 O2_2 Cu2 120.4(6) . . ?
C3_2 C2_2 C7_2 118.7(10) . . ?
C3_2 C2_2 C1_2 121.8(10) . . ?
C7_2 C2_2 C1_2 119.4(9) . . ?
C20_2 N2_2 C29_2 128.9(11) . . ?
C20_2 N2_2 C23_2 106.3(9) . . ?
C29_2 N2_2 C23_2 124.8(10) . . ?
C39_2 O3_2 Cu2_$1 125.9(6) . 3_675 ?
C4_2 C3_2 C2_2 121.5(11) . . ?
C39_2 O4_2 Cu1_$1 118.6(6) . 3_675 ?
C4_2 C5_2 C6_2 118.6(10) . . ?
C7_2 C6_2 C8_2 121.0(9) . . ?
C7_2 C6_2 C5_2 117.4(10) . . ?
C8_2 C6_2 C5_2 121.5(9) . . ?
C6_2 C7_2 C2_2 120.9(10) . . ?
C9_2 C8_2 C6_2 172.1(11) . . ?
C8_2 C9_2 C10_2 174.9(11) . . ?
C11_2 C10_2 C15_2 120.6(9) . . ?
C11_2 C10_2 C9_2 119.2(8) . . ?
C15_2 C10_2 C9_2 120.1(9) . . ?
C10_2 C11_2 C12_2 118.6(8) . . ?
C13_2 C12_2 C11_2 120.0(9) . . ?
C13_2 C12_2 C31_2 120.8(9) . . ?
C11_2 C12_2 C31_2 119.1(8) . . ?
C12_2 C13_2 C14_2 121.5(9) . . ?
C15_2 C14_2 C13_2 119.3(8) . . ?
C15_2 C14_2 C16_2 119.6(9) . . ?
C13_2 C14_2 C16_2 121.1(9) . . ?
C14_2 C15_2 C10_2 120.0(9) . . ?
N1_2 C16_2 C14_2 122.3(9) . . ?
C22_2 C17_2 N1_2 122.5(9) . . ?
C22_2 C17_2 C18_2 119.4(8) . . ?
N1_2 C17_2 C18_2 118.1(8) . . ?
C19_2 C18_2 C17_2 119.1(10) . . ?
C20_2 C19_2 C18_2 122.1(11) . . ?
C19_2 C20_2 N2_2 130.2(11) . . ?
C19_2 C20_2 C21_2 118.5(9) . . ?
N2_2 C20_2 C21_2 110.0(9) . . ?
C20_2 C21_2 C22_2 121.8(9) . . ?
C20_2 C21_2 C24_2 108.5(8) . . ?
C22_2 C21_2 C24_2 129.3(10) . . ?
C24_2 C23_2 C28_2 118.8(11) . . ?
C24_2 C23_2 N2_2 111.2(9) . . ?
C28_2 C23_2 N2_2 130.1(11) . . ?
C25_2 C24_2 C23_2 121.9(10) . . ?
C25_2 C24_2 C21_2 134.4(9) . . ?
C23_2 C24_2 C21_2 103.7(9) . . ?
C24_2 C25_2 C26_2 117.4(11) . . ?
C27_2 C26_2 C25_2 121.0(12) . . ?
C26_2 C27_2 C28_2 122.7(11) . . ?
C27_2 C28_2 C23_2 117.8(12) . . ?
N2_2 C29_2 C30_2 109.1(16) . . ?
C32_2 C31_2 C12_2 175.1(10) . . ?
C31_2 C32_2 C33_2 175.8(10) . . ?
C34_2 C33_2 C38_2 118.7(9) . . ?
C34_2 C33_2 C32_2 121.1(9) . . ?
C38_2 C33_2 C32_2 120.0(9) . . ?
C33_2 C34_2 C35_2 121.5(10) . . ?
C36_2 C35_2 C34_2 117.3(11) . . ?
C35_2 C36_2 C37_2 119.6(11) . . ?
C38_2 C37_2 C36_2 120.9(9) . . ?
C38_2 C37_2 C39_2 120.0(9) . . ?
C36_2 C37_2 C39_2 119.0(9) . . ?
C37_2 C38_2 C33_2 121.1(9) . . ?
O4_2 C39_2 O3_2 126.3(9) . . ?
O4_2 C39_2 C37_2 117.6(9) . . ?
O3_2 C39_2 C37_2 116.1(8) . . ?
C17_2 C22_2 C21_2 117.8(10) . . ?
C3_2 C4_2 C5_2 122.5(11) . . ?
C1_3 O1_3 Cu1 121.7(10) . . ?
C1_3 N1_3 C3_3 128.0(17) . . ?
C1_3 N1_3 C2_3 114.1(15) . . ?
C3_3 N1_3 C2_3 117.6(16) . . ?
O1_3 C1_3 N1_3 130.5(17) . . ?
O1_4 C1_4 N1_4 128.2(11) . . ?
C1_4 O1_4 Cu2 123.5(7) . . ?
C1_4 N1_4 C2_4 119.9(10) . . ?
C1_4 N1_4 C3_4 123.9(11) . . ?
C2_4 N1_4 C3_4 116.0(10) . . ?

_refine_diff_density_max         1.998
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.103



# 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 0.166 0.019 0.166 4304 1135 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, ether'
