# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_T
_database_code_depnum_ccdc_archive 'CCDC 2427696'
loop_
_audit_author_name
_audit_author_address
'Lei-Lei Liu'
;Yantai University
China
;
_audit_update_record             
;
2025-02-28 deposited with the CCDC.	2025-07-01 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         '2(C52 H64 Cu O13), H2 O'
_chemical_formula_sum            'C104 H130 Cu2 O27'
_chemical_formula_weight         1939.15

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           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                   22.468(5)
_cell_length_b                   10.540(2)
_cell_length_c                   20.861(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.80(3)
_cell_angle_gamma                90
_cell_volume                     4937.6(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.507
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32898
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8684
_reflns_number_gt                7396
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+4.1886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8684
_refine_ls_number_parameters     616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.50810(2) -0.12341(2) 0.99408(2) 0.01132(8) Uani 1 1 d . . . . .
C1 C 0.07662(11) 0.1980(2) 0.89589(12) 0.0251(5) Uani 1 1 d . . . . .
H1A H 0.074060 0.214640 0.849662 0.038 Uiso 1 1 calc R U . . .
H1B H 0.098382 0.267164 0.917531 0.038 Uiso 1 1 calc R U . . .
H1C H 0.036399 0.192460 0.912546 0.038 Uiso 1 1 calc R U . . .
C2 C 0.07512(10) -0.0338(2) 0.87388(11) 0.0244(5) Uani 1 1 d . . . . .
H2A H 0.071656 -0.014845 0.827926 0.037 Uiso 1 1 calc R U . . .
H2B H 0.035263 -0.040627 0.891355 0.037 Uiso 1 1 calc R U . . .
H2C H 0.096395 -0.114207 0.880295 0.037 Uiso 1 1 calc R U . . .
C3 C 0.11016(11) 0.0411(2) 0.98070(10) 0.0229(5) Uani 1 1 d . . . . .
H3A H 0.069169 0.033919 0.995005 0.034 Uiso 1 1 calc R U . . .
H3B H 0.130739 0.108865 1.004714 0.034 Uiso 1 1 calc R U . . .
H3C H 0.131023 -0.039440 0.988276 0.034 Uiso 1 1 calc R U . . .
C4 C 0.10947(10) 0.0725(2) 0.90827(10) 0.0177(5) Uani 1 1 d . . . . .
C5 C 0.17361(9) 0.0843(2) 0.88588(10) 0.0150(4) Uani 1 1 d . . . . .
C6 C 0.19384(9) 0.01739(19) 0.83359(10) 0.0144(4) Uani 1 1 d . . . . .
H6 H 0.166700 -0.035904 0.810420 0.017 Uiso 1 1 calc R U . . .
C7 C 0.25250(9) 0.02519(19) 0.81363(9) 0.0123(4) Uani 1 1 d . . . . .
C8 C 0.29266(9) 0.09726(19) 0.85029(9) 0.0122(4) Uani 1 1 d . . . . .
C9 C 0.27373(9) 0.17305(19) 0.90099(9) 0.0128(4) Uani 1 1 d . . . . .
C10 C 0.21430(9) 0.1660(2) 0.91711(10) 0.0148(4) Uani 1 1 d . . . . .
H10 H 0.200712 0.218671 0.950598 0.018 Uiso 1 1 calc R U . . .
C11 C 0.38397(10) -0.01715(19) 0.84824(10) 0.0147(4) Uani 1 1 d . . . . .
H11A H 0.408019 -0.038396 0.810747 0.018 Uiso 1 1 calc R U . . .
H11B H 0.354704 -0.086259 0.853585 0.018 Uiso 1 1 calc R U . . .
C12 C 0.42499(9) -0.01170(19) 0.90789(9) 0.0133(4) Uani 1 1 d . . . . .
C13 C 0.31669(9) 0.25817(19) 0.93935(9) 0.0142(4) Uani 1 1 d . . . . .
H13A H 0.309363 0.246840 0.985553 0.017 Uiso 1 1 calc R U . . .
H13B H 0.357875 0.229624 0.931891 0.017 Uiso 1 1 calc R U . . .
C14 C 0.28836(14) 0.6769(2) 1.06984(11) 0.0338(6) Uani 1 1 d . . . . .
H14A H 0.273069 0.735855 1.101700 0.051 Uiso 1 1 calc R U . . .
H14B H 0.331585 0.687102 1.067478 0.051 Uiso 1 1 calc R U . . .
H14C H 0.279204 0.589594 1.082395 0.051 Uiso 1 1 calc R U . . .
C15 C 0.19171(12) 0.6861(3) 1.00732(15) 0.0399(7) Uani 1 1 d . . . . .
H15A H 0.175908 0.743102 1.039771 0.060 Uiso 1 1 calc R U . . .
H15B H 0.183469 0.597937 1.019060 0.060 Uiso 1 1 calc R U . . .
H15C H 0.172660 0.704887 0.965498 0.060 Uiso 1 1 calc R U . . .
C16 C 0.27173(12) 0.8440(2) 0.98805(11) 0.0259(5) Uani 1 1 d . . . . .
H16A H 0.251430 0.866858 0.947427 0.039 Uiso 1 1 calc R U . . .
H16B H 0.314752 0.855740 0.984306 0.039 Uiso 1 1 calc R U . . .
H16C H 0.257338 0.898250 1.022414 0.039 Uiso 1 1 calc R U . . .
C17 C 0.25878(10) 0.7053(2) 1.00366(10) 0.0204(5) Uani 1 1 d . . . . .
C18 C 0.28353(9) 0.61398(19) 0.95370(10) 0.0148(4) Uani 1 1 d . . . . .
C19 C 0.28629(9) 0.4833(2) 0.96552(10) 0.0149(4) Uani 1 1 d . . . . .
H19 H 0.269865 0.451347 1.003694 0.018 Uiso 1 1 calc R U . . .
C20 C 0.31219(9) 0.39834(19) 0.92349(10) 0.0132(4) Uani 1 1 d . . . . .
C21 C 0.33530(9) 0.4475(2) 0.86750(9) 0.0128(4) Uani 1 1 d . . . . .
C22 C 0.32877(9) 0.5745(2) 0.85107(9) 0.0135(4) Uani 1 1 d . . . . .
C23 C 0.30371(9) 0.6563(2) 0.89507(10) 0.0158(4) Uani 1 1 d . . . . .
H23 H 0.300269 0.743825 0.884750 0.019 Uiso 1 1 calc R U . . .
C24 C 0.42766(9) 0.3685(2) 0.83975(10) 0.0160(4) Uani 1 1 d . . . . .
H24A H 0.435620 0.335141 0.883554 0.019 Uiso 1 1 calc R U . . .
H24B H 0.442630 0.456707 0.838216 0.019 Uiso 1 1 calc R U . . .
C25 C 0.45964(9) 0.2884(2) 0.79203(10) 0.0156(4) Uani 1 1 d . . . . .
C26 C 0.34243(9) 0.61744(19) 0.78372(10) 0.0141(4) Uani 1 1 d . . . . .
H26A H 0.381167 0.582404 0.770885 0.017 Uiso 1 1 calc R U . . .
H26B H 0.344655 0.711181 0.781965 0.017 Uiso 1 1 calc R U . . .
C27 C 0.10171(13) 0.4544(3) 0.77534(16) 0.0456(8) Uani 1 1 d . . . . .
H27A H 0.125588 0.449551 0.815392 0.068 Uiso 1 1 calc R U . . .
H27B H 0.107508 0.376924 0.750285 0.068 Uiso 1 1 calc R U . . .
H27C H 0.059534 0.462866 0.785170 0.068 Uiso 1 1 calc R U . . .
C28 C 0.08003(12) 0.5824(3) 0.67686(15) 0.0426(7) Uani 1 1 d . . . . .
H28A H 0.039618 0.602835 0.689902 0.064 Uiso 1 1 calc R U . . .
H28B H 0.079471 0.502450 0.652878 0.064 Uiso 1 1 calc R U . . .
H28C H 0.094790 0.650549 0.649616 0.064 Uiso 1 1 calc R U . . .
C29 C 0.11476(11) 0.6891(2) 0.77599(13) 0.0296(6) Uani 1 1 d . . . . .
H29A H 0.134992 0.678017 0.817925 0.044 Uiso 1 1 calc R U . . .
H29B H 0.072450 0.706470 0.781967 0.044 Uiso 1 1 calc R U . . .
H29C H 0.132721 0.760367 0.753443 0.044 Uiso 1 1 calc R U . . .
C30 C 0.12116(10) 0.5690(2) 0.73674(12) 0.0244(5) Uani 1 1 d . . . . .
C31 C 0.18566(9) 0.5470(2) 0.71742(10) 0.0172(5) Uani 1 1 d . . . . .
C32 C 0.19847(10) 0.4652(2) 0.66753(10) 0.0167(4) Uani 1 1 d . . . . .
H32 H 0.166399 0.428520 0.643248 0.020 Uiso 1 1 calc R U . . .
C33 C 0.25625(9) 0.43513(19) 0.65180(9) 0.0133(4) Uani 1 1 d . . . . .
C34 C 0.30327(9) 0.48960(19) 0.68711(10) 0.0126(4) Uani 1 1 d . . . . .
C35 C 0.29257(9) 0.56954(19) 0.73859(9) 0.0136(4) Uani 1 1 d . . . . .
C36 C 0.23392(10) 0.59745(19) 0.75252(10) 0.0160(4) Uani 1 1 d . . . . .
H36 H 0.226427 0.652930 0.787237 0.019 Uiso 1 1 calc R U . . .
C37 C 0.39116(11) 0.5651(2) 0.64387(11) 0.0245(5) Uani 1 1 d . . . . .
H37A H 0.419247 0.600423 0.676766 0.029 Uiso 1 1 calc R U . . .
H37B H 0.361674 0.631956 0.632651 0.029 Uiso 1 1 calc R U . . .
C38 C 0.42520(9) 0.5324(2) 0.58492(9) 0.0136(4) Uani 1 1 d . . . . .
C39 C 0.26666(9) 0.33833(19) 0.59899(9) 0.0127(4) Uani 1 1 d . . . . .
H39A H 0.247270 0.366981 0.558253 0.015 Uiso 1 1 calc R U . . .
H39B H 0.309859 0.328948 0.592253 0.015 Uiso 1 1 calc R U . . .
C40 C 0.06938(13) 0.0921(3) 0.54223(13) 0.0433(8) Uani 1 1 d . . . . .
H40A H 0.094255 0.038479 0.515603 0.065 Uiso 1 1 calc R U . . .
H40B H 0.077362 0.181620 0.533034 0.065 Uiso 1 1 calc R U . . .
H40C H 0.027291 0.073610 0.532670 0.065 Uiso 1 1 calc R U . . .
C41 C 0.06341(11) -0.0698(3) 0.62640(14) 0.0370(7) Uani 1 1 d . . . . .
H41A H 0.087990 -0.129771 0.602960 0.056 Uiso 1 1 calc R U . . .
H41B H 0.021615 -0.079575 0.612401 0.056 Uiso 1 1 calc R U . . .
H41C H 0.067537 -0.086929 0.672496 0.056 Uiso 1 1 calc R U . . .
C42 C 0.04901(12) 0.1575(3) 0.65340(17) 0.0508(9) Uani 1 1 d . . . . .
H42A H 0.006337 0.148293 0.643296 0.076 Uiso 1 1 calc R U . . .
H42B H 0.061458 0.244505 0.644060 0.076 Uiso 1 1 calc R U . . .
H42C H 0.056826 0.139204 0.698946 0.076 Uiso 1 1 calc R U . . .
C43 C 0.08376(10) 0.0653(2) 0.61292(10) 0.0191(5) Uani 1 1 d . . . . .
C44 C 0.15034(9) 0.0843(2) 0.62929(10) 0.0152(4) Uani 1 1 d . . . . .
C45 C 0.18167(9) 0.1838(2) 0.60212(9) 0.0144(4) Uani 1 1 d . . . . .
H45 H 0.161986 0.234627 0.570390 0.017 Uiso 1 1 calc R U . . .
C46 C 0.24040(9) 0.21200(19) 0.61939(9) 0.0125(4) Uani 1 1 d . . . . .
C47 C 0.27015(9) 0.13252(19) 0.66365(9) 0.0117(4) Uani 1 1 d . . . . .
C48 C 0.23986(9) 0.03602(19) 0.69449(9) 0.0126(4) Uani 1 1 d . . . . .
C49 C 0.18069(9) 0.01295(19) 0.67590(10) 0.0143(4) Uani 1 1 d . . . . .
H49 H 0.160216 -0.054400 0.695955 0.017 Uiso 1 1 calc R U . . .
C50 C 0.36994(9) 0.1428(2) 0.62857(10) 0.0145(4) Uani 1 1 d . . . . .
H50A H 0.394561 0.220560 0.627202 0.017 Uiso 1 1 calc R U . . .
H50B H 0.346476 0.137732 0.587683 0.017 Uiso 1 1 calc R U . . .
C51 C 0.41082(10) 0.0289(2) 0.63336(10) 0.0179(5) Uani 1 1 d . . . . .
C52 C 0.26868(9) -0.03727(19) 0.75012(9) 0.0129(4) Uani 1 1 d . . . . .
H52A H 0.312471 -0.037704 0.746116 0.015 Uiso 1 1 calc R U . . .
H52B H 0.254560 -0.126242 0.749243 0.015 Uiso 1 1 calc R U . . .
O1 O 0.35259(6) 0.09818(13) 0.83530(7) 0.0131(3) Uani 1 1 d . . . . .
O2 O 0.44764(7) -0.11610(14) 0.92401(7) 0.0194(3) Uani 1 1 d . . . . .
O3 O 0.43444(7) 0.09352(14) 0.93413(7) 0.0177(3) Uani 1 1 d . . . . .
O4 O 0.36511(6) 0.36719(13) 0.82563(6) 0.0132(3) Uani 1 1 d . . . . .
O5 O 0.51350(7) 0.29062(15) 0.78808(8) 0.0231(4) Uani 1 1 d . . . . .
O6 O 0.42860(7) 0.21261(15) 0.75462(7) 0.0237(4) Uani 1 1 d . . . . .
H6A H 0.391200 0.210412 0.759498 0.028 Uiso 1 1 d R U . . .
O7 O 0.36099(6) 0.46011(13) 0.67055(7) 0.0139(3) Uani 1 1 d . . . . .
O8 O 0.43203(7) 0.41834(14) 0.56932(7) 0.0193(3) Uani 1 1 d . . . . .
O9 O 0.44647(7) 0.62806(14) 0.55788(7) 0.0188(3) Uani 1 1 d . . . . .
O10 O 0.32967(6) 0.15395(14) 0.68018(6) 0.0136(3) Uani 1 1 d . . . . .
O11 O 0.44748(8) 0.01032(17) 0.59278(9) 0.0357(5) Uani 1 1 d . . . . .
O12 O 0.40353(7) -0.04522(14) 0.68268(7) 0.0181(3) Uani 1 1 d . . . . .
H12A H 0.430040 -0.102757 0.684299 0.022 Uiso 1 1 d R U . . .
O1W O 0.51604(7) -0.32703(14) 1.00225(7) 0.0190(3) Uani 1 1 d . . . . .
H1WA H 0.488662 -0.365574 1.021628 0.023 Uiso 1 1 d R U . . .
H1WB H 0.527932 -0.379564 0.974508 0.023 Uiso 1 1 d R U . . .
O2W O 0.4747(3) 0.6689(7) 0.8429(3) 0.111(2) Uani 0.5 1 d . . P . .
H2WA H 0.465305 0.732713 0.865409 0.133 Uiso 0.5 1 d R U P . .
H2WB H 0.484675 0.701423 0.807549 0.133 Uiso 0.5 1 d 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 O9 1.9512(15) 4_566 ?
Cu1 O2 1.9655(16) . ?
Cu1 O8 1.9656(16) 2_646 ?
Cu1 O3 1.9717(16) 3_657 ?
Cu1 O1W 2.1599(16) . ?
Cu1 Cu1 2.6394(7) 3_657 ?
C1 C4 1.533(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.527(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.546(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.534(3) . ?
C5 C6 1.388(3) . ?
C5 C10 1.402(3) . ?
C6 C7 1.397(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 C52 1.533(3) . ?
C8 O1 1.392(2) . ?
C8 C9 1.402(3) . ?
C9 C10 1.389(3) . ?
C9 C13 1.526(3) . ?
C10 H10 0.9500 . ?
C11 O1 1.427(2) . ?
C11 C12 1.526(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O3 1.252(2) . ?
C12 O2 1.254(3) . ?
C13 C20 1.517(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C17 1.543(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.525(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.527(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.536(3) . ?
C18 C23 1.391(3) . ?
C18 C19 1.400(3) . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C21 C22 1.388(3) . ?
C21 O4 1.401(2) . ?
C22 C23 1.391(3) . ?
C22 C26 1.517(3) . ?
C23 H23 0.9500 . ?
C24 O4 1.427(2) . ?
C24 C25 1.505(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O5 1.216(3) . ?
C25 O6 1.304(3) . ?
C26 C35 1.526(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C30 1.523(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.537(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.517(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.534(3) . ?
C31 C32 1.388(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(3) . ?
C33 C39 1.525(3) . ?
C34 O7 1.388(2) . ?
C34 C35 1.392(3) . ?
C35 C36 1.390(3) . ?
C36 H36 0.9500 . ?
C37 O7 1.421(3) . ?
C37 C38 1.508(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O8 1.256(3) . ?
C38 O9 1.257(3) . ?
C39 C46 1.522(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C43 1.526(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.524(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.520(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.537(3) . ?
C44 C49 1.391(3) . ?
C44 C45 1.394(3) . ?
C45 C46 1.389(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.401(3) . ?
C47 O10 1.389(2) . ?
C47 C48 1.392(3) . ?
C48 C49 1.395(3) . ?
C48 C52 1.522(3) . ?
C49 H49 0.9500 . ?
C50 O10 1.433(2) . ?
C50 C51 1.512(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O11 1.215(3) . ?
C51 O12 1.306(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O6 H6A 0.8499 . ?
O12 H12A 0.8500 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8502 . ?

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
O9 Cu1 O2 91.13(7) 4_566 . ?
O9 Cu1 O8 168.49(6) 4_566 2_646 ?
O2 Cu1 O8 87.85(7) . 2_646 ?
O9 Cu1 O3 86.99(7) 4_566 3_657 ?
O2 Cu1 O3 168.35(6) . 3_657 ?
O8 Cu1 O3 91.70(7) 2_646 3_657 ?
O9 Cu1 O1W 88.84(6) 4_566 . ?
O2 Cu1 O1W 98.69(6) . . ?
O8 Cu1 O1W 102.65(6) 2_646 . ?
O3 Cu1 O1W 92.77(6) 3_657 . ?
O9 Cu1 Cu1 81.84(4) 4_566 3_657 ?
O2 Cu1 Cu1 86.38(4) . 3_657 ?
O8 Cu1 Cu1 86.66(5) 2_646 3_657 ?
O3 Cu1 Cu1 81.97(4) 3_657 3_657 ?
O1W Cu1 Cu1 169.50(4) . 3_657 ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C1 108.69(19) . . ?
C2 C4 C5 112.47(18) . . ?
C1 C4 C5 109.33(18) . . ?
C2 C4 C3 106.93(19) . . ?
C1 C4 C3 109.86(18) . . ?
C5 C4 C3 109.53(18) . . ?
C6 C5 C10 116.9(2) . . ?
C6 C5 C4 122.17(19) . . ?
C10 C5 C4 120.90(18) . . ?
C5 C6 C7 122.7(2) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 118.06(18) . . ?
C8 C7 C52 122.85(19) . . ?
C6 C7 C52 118.93(18) . . ?
C7 C8 O1 119.73(18) . . ?
C7 C8 C9 121.27(19) . . ?
O1 C8 C9 118.95(18) . . ?
C10 C9 C8 117.97(19) . . ?
C10 C9 C13 120.09(18) . . ?
C8 C9 C13 121.91(19) . . ?
C9 C10 C5 122.56(19) . . ?
C9 C10 H10 118.7 . . ?
C5 C10 H10 118.7 . . ?
O1 C11 C12 113.85(16) . . ?
O1 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
O1 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O3 C12 O2 126.75(19) . . ?
O3 C12 C11 118.66(18) . . ?
O2 C12 C11 114.54(18) . . ?
C20 C13 C9 114.93(17) . . ?
C20 C13 H13A 108.5 . . ?
C9 C13 H13A 108.5 . . ?
C20 C13 H13B 108.5 . . ?
C9 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C17 C14 H14A 109.5 . . ?
C17 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C17 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 H15A 109.5 . . ?
C17 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C17 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C16 109.5(2) . . ?
C15 C17 C18 109.28(19) . . ?
C16 C17 C18 112.31(18) . . ?
C15 C17 C14 109.1(2) . . ?
C16 C17 C14 107.3(2) . . ?
C18 C17 C14 109.30(18) . . ?
C23 C18 C19 117.14(19) . . ?
C23 C18 C17 122.05(19) . . ?
C19 C18 C17 120.80(18) . . ?
C20 C19 C18 122.59(19) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C19 117.56(19) . . ?
C21 C20 C13 121.40(19) . . ?
C19 C20 C13 121.01(18) . . ?
C22 C21 C20 121.75(19) . . ?
C22 C21 O4 118.49(18) . . ?
C20 C21 O4 119.76(18) . . ?
C21 C22 C23 118.46(19) . . ?
C21 C22 C26 119.59(18) . . ?
C23 C22 C26 121.59(19) . . ?
C18 C23 C22 122.1(2) . . ?
C18 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
O4 C24 C25 110.24(17) . . ?
O4 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
O4 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O5 C25 O6 119.08(19) . . ?
O5 C25 C24 122.09(19) . . ?
O6 C25 C24 118.81(18) . . ?
C22 C26 C35 107.86(17) . . ?
C22 C26 H26A 110.1 . . ?
C35 C26 H26A 110.1 . . ?
C22 C26 H26B 110.1 . . ?
C35 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C27 110.0(2) . . ?
C29 C30 C31 111.96(19) . . ?
C27 C30 C31 108.0(2) . . ?
C29 C30 C28 107.3(2) . . ?
C27 C30 C28 109.1(2) . . ?
C31 C30 C28 110.4(2) . . ?
C32 C31 C36 117.02(19) . . ?
C32 C31 C30 120.7(2) . . ?
C36 C31 C30 122.01(19) . . ?
C33 C32 C31 122.5(2) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C34 118.76(19) . . ?
C32 C33 C39 119.36(19) . . ?
C34 C33 C39 121.80(18) . . ?
O7 C34 C35 120.86(18) . . ?
O7 C34 C33 118.38(18) . . ?
C35 C34 C33 120.74(19) . . ?
C36 C35 C34 118.51(19) . . ?
C36 C35 C26 118.90(18) . . ?
C34 C35 C26 122.35(18) . . ?
C35 C36 C31 122.43(19) . . ?
C35 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?
O7 C37 C38 113.66(18) . . ?
O7 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
O7 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
O8 C38 O9 126.88(19) . . ?
O8 C38 C37 119.98(18) . . ?
O9 C38 C37 113.05(18) . . ?
C46 C39 C33 108.28(16) . . ?
C46 C39 H39A 110.0 . . ?
C33 C39 H39A 110.0 . . ?
C46 C39 H39B 110.0 . . ?
C33 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C43 C40 H40A 109.5 . . ?
C43 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C43 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 H41A 109.5 . . ?
C43 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C43 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C42 C43 C41 109.4(2) . . ?
C42 C43 C40 108.7(2) . . ?
C41 C43 C40 107.2(2) . . ?
C42 C43 C44 107.86(19) . . ?
C41 C43 C44 112.09(19) . . ?
C40 C43 C44 111.44(19) . . ?
C49 C44 C45 116.64(19) . . ?
C49 C44 C43 122.51(19) . . ?
C45 C44 C43 120.54(19) . . ?
C46 C45 C44 122.92(19) . . ?
C46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C45 C46 C47 118.21(19) . . ?
C45 C46 C39 119.21(18) . . ?
C47 C46 C39 121.74(18) . . ?
O10 C47 C48 119.00(18) . . ?
O10 C47 C46 120.14(18) . . ?
C48 C47 C46 120.75(19) . . ?
C47 C48 C49 118.31(19) . . ?
C47 C48 C52 121.38(18) . . ?
C49 C48 C52 120.18(18) . . ?
C44 C49 C48 122.85(19) . . ?
C44 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
O10 C50 C51 114.34(17) . . ?
O10 C50 H50A 108.7 . . ?
C51 C50 H50A 108.7 . . ?
O10 C50 H50B 108.7 . . ?
C51 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
O11 C51 O12 123.8(2) . . ?
O11 C51 C50 120.36(19) . . ?
O12 C51 C50 115.83(18) . . ?
C48 C52 C7 109.53(16) . . ?
C48 C52 H52A 109.8 . . ?
C7 C52 H52A 109.8 . . ?
C48 C52 H52B 109.8 . . ?
C7 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C8 O1 C11 115.31(15) . . ?
C12 O2 Cu1 119.94(13) . . ?
C12 O3 Cu1 124.87(14) . 3_657 ?
C21 O4 C24 110.64(15) . . ?
C25 O6 H6A 117.2 . . ?
C34 O7 C37 112.59(16) . . ?
C38 O8 Cu1 118.71(13) . 2_656 ?
C38 O9 Cu1 125.01(13) . 4_565 ?
C47 O10 C50 115.20(15) . . ?
C51 O12 H12A 110.7 . . ?
Cu1 O1W H1WA 116.9 . . ?
Cu1 O1W H1WB 128.3 . . ?
H1WA O1W H1WB 105.1 . . ?
H2WA O2W H2WB 103.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C4 C5 C6 8.9(3) . . . . ?
C1 C4 C5 C6 -111.9(2) . . . . ?
C3 C4 C5 C6 127.7(2) . . . . ?
C2 C4 C5 C10 -172.3(2) . . . . ?
C1 C4 C5 C10 66.9(3) . . . . ?
C3 C4 C5 C10 -53.6(3) . . . . ?
C10 C5 C6 C7 2.7(3) . . . . ?
C4 C5 C6 C7 -178.53(19) . . . . ?
C5 C6 C7 C8 3.9(3) . . . . ?
C5 C6 C7 C52 -171.60(19) . . . . ?
C6 C7 C8 O1 174.26(17) . . . . ?
C52 C7 C8 O1 -10.4(3) . . . . ?
C6 C7 C8 C9 -8.0(3) . . . . ?
C52 C7 C8 C9 167.34(18) . . . . ?
C7 C8 C9 C10 5.3(3) . . . . ?
O1 C8 C9 C10 -176.96(17) . . . . ?
C7 C8 C9 C13 -176.63(18) . . . . ?
O1 C8 C9 C13 1.1(3) . . . . ?
C8 C9 C10 C5 1.7(3) . . . . ?
C13 C9 C10 C5 -176.40(19) . . . . ?
C6 C5 C10 C9 -5.6(3) . . . . ?
C4 C5 C10 C9 175.61(19) . . . . ?
O1 C11 C12 O3 -10.2(3) . . . . ?
O1 C11 C12 O2 172.29(17) . . . . ?
C10 C9 C13 C20 -77.9(2) . . . . ?
C8 C9 C13 C20 104.1(2) . . . . ?
C15 C17 C18 C23 109.1(2) . . . . ?
C16 C17 C18 C23 -12.6(3) . . . . ?
C14 C17 C18 C23 -131.5(2) . . . . ?
C15 C17 C18 C19 -70.5(3) . . . . ?
C16 C17 C18 C19 167.8(2) . . . . ?
C14 C17 C18 C19 48.8(3) . . . . ?
C23 C18 C19 C20 5.0(3) . . . . ?
C17 C18 C19 C20 -175.4(2) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C18 C19 C20 C13 177.36(19) . . . . ?
C9 C13 C20 C21 -75.4(3) . . . . ?
C9 C13 C20 C19 106.5(2) . . . . ?
C19 C20 C21 C22 -5.1(3) . . . . ?
C13 C20 C21 C22 176.75(19) . . . . ?
C19 C20 C21 O4 176.02(18) . . . . ?
C13 C20 C21 O4 -2.1(3) . . . . ?
C20 C21 C22 C23 6.5(3) . . . . ?
O4 C21 C22 C23 -174.63(18) . . . . ?
C20 C21 C22 C26 -166.70(19) . . . . ?
O4 C21 C22 C26 12.2(3) . . . . ?
C19 C18 C23 C22 -3.5(3) . . . . ?
C17 C18 C23 C22 176.8(2) . . . . ?
C21 C22 C23 C18 -2.0(3) . . . . ?
C26 C22 C23 C18 171.06(19) . . . . ?
O4 C24 C25 O5 168.31(19) . . . . ?
O4 C24 C25 O6 -13.0(3) . . . . ?
C21 C22 C26 C35 72.5(2) . . . . ?
C23 C22 C26 C35 -100.4(2) . . . . ?
C29 C30 C31 C32 -161.7(2) . . . . ?
C27 C30 C31 C32 77.0(3) . . . . ?
C28 C30 C31 C32 -42.2(3) . . . . ?
C29 C30 C31 C36 24.7(3) . . . . ?
C27 C30 C31 C36 -96.6(3) . . . . ?
C28 C30 C31 C36 144.2(2) . . . . ?
C36 C31 C32 C33 -0.9(3) . . . . ?
C30 C31 C32 C33 -174.8(2) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C31 C32 C33 C39 176.31(19) . . . . ?
C32 C33 C34 O7 -179.25(17) . . . . ?
C39 C33 C34 O7 4.1(3) . . . . ?
C32 C33 C34 C35 2.1(3) . . . . ?
C39 C33 C34 C35 -174.56(18) . . . . ?
O7 C34 C35 C36 179.07(17) . . . . ?
C33 C34 C35 C36 -2.3(3) . . . . ?
O7 C34 C35 C26 -6.7(3) . . . . ?
C33 C34 C35 C26 171.94(18) . . . . ?
C22 C26 C35 C36 53.2(2) . . . . ?
C22 C26 C35 C34 -121.0(2) . . . . ?
C34 C35 C36 C31 0.9(3) . . . . ?
C26 C35 C36 C31 -173.56(19) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
C30 C31 C36 C35 174.5(2) . . . . ?
O7 C37 C38 O8 -10.2(3) . . . . ?
O7 C37 C38 O9 172.96(18) . . . . ?
C32 C33 C39 C46 -61.6(2) . . . . ?
C34 C33 C39 C46 115.1(2) . . . . ?
C42 C43 C44 C49 93.0(3) . . . . ?
C41 C43 C44 C49 -27.6(3) . . . . ?
C40 C43 C44 C49 -147.8(2) . . . . ?
C42 C43 C44 C45 -80.4(3) . . . . ?
C41 C43 C44 C45 159.1(2) . . . . ?
C40 C43 C44 C45 38.9(3) . . . . ?
C49 C44 C45 C46 0.5(3) . . . . ?
C43 C44 C45 C46 174.25(19) . . . . ?
C44 C45 C46 C47 3.4(3) . . . . ?
C44 C45 C46 C39 -166.33(18) . . . . ?
C33 C39 C46 C45 90.8(2) . . . . ?
C33 C39 C46 C47 -78.6(2) . . . . ?
C45 C46 C47 O10 177.22(17) . . . . ?
C39 C46 C47 O10 -13.3(3) . . . . ?
C45 C46 C47 C48 -6.6(3) . . . . ?
C39 C46 C47 C48 162.82(18) . . . . ?
O10 C47 C48 C49 -177.94(17) . . . . ?
C46 C47 C48 C49 5.8(3) . . . . ?
O10 C47 C48 C52 6.1(3) . . . . ?
C46 C47 C48 C52 -170.12(18) . . . . ?
C45 C44 C49 C48 -1.3(3) . . . . ?
C43 C44 C49 C48 -174.95(19) . . . . ?
C47 C48 C49 C44 -1.8(3) . . . . ?
C52 C48 C49 C44 174.22(18) . . . . ?
O10 C50 C51 O11 -179.0(2) . . . . ?
O10 C50 C51 O12 1.3(3) . . . . ?
C47 C48 C52 C7 93.1(2) . . . . ?
C49 C48 C52 C7 -82.8(2) . . . . ?
C8 C7 C52 C48 -105.7(2) . . . . ?
C6 C7 C52 C48 69.6(2) . . . . ?
C7 C8 O1 C11 -70.3(2) . . . . ?
C9 C8 O1 C11 111.9(2) . . . . ?
C12 C11 O1 C8 -104.56(19) . . . . ?
O3 C12 O2 Cu1 -3.8(3) . . . . ?
C11 C12 O2 Cu1 173.49(13) . . . . ?
O2 C12 O3 Cu1 3.6(3) . . . 3_657 ?
C11 C12 O3 Cu1 -173.56(13) . . . 3_657 ?
C22 C21 O4 C24 87.9(2) . . . . ?
C20 C21 O4 C24 -93.2(2) . . . . ?
C25 C24 O4 C21 -176.50(16) . . . . ?
C35 C34 O7 C37 -70.1(2) . . . . ?
C33 C34 O7 C37 111.3(2) . . . . ?
C38 C37 O7 C34 -135.35(19) . . . . ?
O9 C38 O8 Cu1 11.1(3) . . . 2_656 ?
C37 C38 O8 Cu1 -165.30(16) . . . 2_656 ?
O8 C38 O9 Cu1 -12.2(3) . . . 4_565 ?
C37 C38 O9 Cu1 164.43(15) . . . 4_565 ?
C48 C47 O10 C50 121.20(19) . . . . ?
C46 C47 O10 C50 -62.6(2) . . . . ?
C51 C50 O10 C47 -110.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6A O1 0.85 2.18 2.717(2) 121.3 . yes
O6 H6A O4 0.85 2.24 2.649(2) 109.4 . yes
O6 H6A O10 0.85 2.20 2.742(2) 121.1 . yes
C13 H13B O1 0.99 2.45 2.884(3) 106.3 . yes
C13 H13B O3 0.99 2.24 3.169(3) 155.9 . yes
C26 H26A O7 0.99 2.49 2.925(3) 106.4 . yes
C39 H39B O7 0.99 2.40 2.858(3) 107.2 . yes
C50 H50A O8 0.99 2.56 3.467(3) 151.5 . yes
C52 H52A O1 0.99 2.49 2.922(3) 105.7 . yes
C52 H52A O10 0.99 2.48 2.863(3) 102.4 . yes
C52 H52A O12 0.99 2.47 3.381(3) 152.4 . yes
O1W H1WA O11 0.85 2.34 3.139(2) 156.9 4_556 yes
O2W H2WA O2 0.85 2.05 2.903(7) 176.0 1_565 yes
O2W H2WB O5 0.85 2.21 3.038(8) 165.7 2_656 yes
O2W H2WB O6 0.85 2.38 3.058(7) 137.5 2_656 yes
C24 H24A O1W 0.99 2.59 3.520(3) 156.9 3_657 yes
C24 H24B O2W 0.99 2.35 3.338(8) 175.2 . yes

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.059

