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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2180593'
loop_
_audit_author_name
_audit_author_address
'Cu cluster'
;Dalian Nationalities University
China
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C213 H239 Br7 Cu20 N14 O56'
_chemical_formula_weight         5721.34

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'
Br Br -0.2901 2.4595 '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                   21.0945(4)
_cell_length_b                   25.7195(5)
_cell_length_c                   22.2256(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.7709(13)
_cell_angle_gamma                90
_cell_volume                     11997.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7811
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      20.86

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             5776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.972
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            146627
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_av_R_equivalents  0.1561
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             27455
_reflns_number_gt                13013
_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'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0990P)²+22.9477P] 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         27455
_refine_ls_number_parameters     1386
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2319
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.00967(5) 0.89912(4) -1.39675(5) 0.0247(2) Uani 1 1 d . . . . .
Cu2 Cu -0.12101(5) 0.89628(4) -1.35966(5) 0.0273(2) Uani 1 1 d . . . . .
Cu3 Cu -0.12504(5) 0.91772(4) -1.49549(4) 0.0247(2) Uani 1 1 d . . . . .
Cu4 Cu -0.08531(5) 1.00724(4) -1.38509(5) 0.0244(2) Uani 1 1 d . . . . .
Cu5 Cu -0.09024(5) 1.12263(4) -1.35349(5) 0.0306(3) Uani 1 1 d . . . . .
Cu6 Cu 0.03884(4) 1.09054(4) -1.38718(5) 0.0242(2) Uani 1 1 d . . . . .
Cu7 Cu 0.16068(5) 0.87251(4) -1.38418(5) 0.0303(3) Uani 1 1 d . . . . .
Cu8 Cu 0.09514(5) 0.89134(4) -1.51375(4) 0.0243(2) Uani 1 1 d . . . . .
Cu9 Cu 0.13226(5) 0.98245(4) -1.40365(5) 0.0252(2) Uani 1 1 d . . . . .
Cu10 Cu 0.18731(5) 1.07963(4) -1.36689(5) 0.0343(3) Uani 1 1 d . . . . .
O1 O -0.1981(3) 0.8541(2) -1.3797(3) 0.0346(15) Uani 1 1 d . . . . .
O2 O -0.2122(3) 0.8654(3) -1.4795(3) 0.0399(16) Uani 1 1 d . . . . .
O3 O -0.1443(3) 1.0092(2) -1.3048(3) 0.0364(15) Uani 1 1 d . . . . .
O4 O -0.1603(3) 0.9242(2) -1.2891(3) 0.0362(15) Uani 1 1 d . . . . .
O5 O -0.0463(3) 1.1661(3) -1.2917(3) 0.051(2) Uani 1 1 d . . . . .
O6 O 0.0554(3) 1.1428(2) -1.3043(3) 0.0381(16) Uani 1 1 d . . . . .
O7 O 0.1635(3) 0.8262(2) -1.5223(3) 0.0423(17) Uani 1 1 d . . . . .
O8 O 0.2075(3) 0.8195(2) -1.4256(3) 0.0364(15) Uani 1 1 d . . . . .
O9 O 0.2492(3) 0.9102(3) -1.3380(3) 0.057(2) Uani 1 1 d . . . . .
O10 O 0.2261(3) 0.9897(3) -1.3347(4) 0.056(2) Uani 1 1 d . . . . .
O11 O -0.0830(3) 0.8269(3) -1.3030(3) 0.0438(17) Uani 1 1 d . . . . .
O12 O 0.0167(3) 0.8373(3) -1.3258(3) 0.0428(17) Uani 1 1 d . . . . .
O13 O 0.2052(3) 1.1089(3) -1.2849(3) 0.0461(18) Uani 1 1 d . . . . .
O14 O 0.0933(2) 0.9268(2) -1.3604(2) 0.0251(13) Uani 1 1 d . . . . .
O15 O 0.1067(2) 1.0420(2) -1.3551(2) 0.0268(13) Uani 1 1 d . . . . .
O16 O -0.0245(3) 1.0543(2) -1.3444(2) 0.0262(13) Uani 1 1 d . . . . .
O17 O -0.0432(2) 0.9428(2) -1.3496(2) 0.0253(13) Uani 1 1 d . . . . .
O18 O 0.0582(3) 0.8586(2) -1.4484(2) 0.0292(14) Uani 1 1 d . . . . .
O19 O -0.0749(2) 0.8755(2) -1.4327(2) 0.0250(13) Uani 1 1 d . . . . .
O20 O -0.1453(3) 0.9622(2) -1.4296(2) 0.0283(13) Uani 1 1 d . . . . .
O21 O 0.1570(3) 0.9241(2) -1.4521(3) 0.0291(14) Uani 1 1 d . . . . .
O22 O -0.1020(3) 0.8798(2) -1.5652(2) 0.0282(13) Uani 1 1 d . . . . .
O23 O -0.1759(3) 0.9622(2) -1.5552(2) 0.0291(13) Uani 1 1 d . . . . .
O24 O 0.1285(2) 0.9273(2) -1.5825(2) 0.0235(12) Uani 1 1 d . . . . .
O25 O 0.0330(3) 0.8648(2) -1.5788(2) 0.0276(13) Uani 1 1 d . . . . .
O26 O 0.1494(7) 0.4046(6) -1.5262(7) 0.057(4) Uani 0.5 1 d D . P . .
O27 O 0.1826(4) 0.7205(4) -0.7709(4) 0.077(3) Uani 1 1 d . . . . .
C1 C -0.2286(4) 0.8484(3) -1.4314(4) 0.031(2) Uani 1 1 d . . . . .
C2 C -0.2890(4) 0.8169(4) -1.4341(4) 0.035(2) Uani 1 1 d . . . . .
C3 C -0.2868(5) 0.7639(4) -1.4196(4) 0.039(2) Uani 1 1 d . . . . .
C4 C -0.2294(5) 0.7364(4) -1.4035(5) 0.053(3) Uani 1 1 d . . . . .
H4A H -0.1912 0.7547 -1.4015 0.064 Uiso 1 1 calc R U . . .
C5 C -0.2274(6) 0.6860(5) -1.3911(5) 0.063(3) Uani 1 1 d . . . . .
H5A H -0.1886 0.6690 -1.3827 0.075 Uiso 1 1 calc R U . . .
C6 C -0.2869(7) 0.6580(5) -1.3910(6) 0.073(4) Uani 1 1 d . . . . .
H6A H -0.2866 0.6230 -1.3805 0.087 Uiso 1 1 calc R U . . .
C7 C -0.3426(7) 0.6825(5) -1.4059(6) 0.067(4) Uani 1 1 d . . . . .
H7A H -0.3803 0.6636 -1.4071 0.081 Uiso 1 1 calc R U . . .
C8 C -0.3455(5) 0.7363(4) -1.4197(5) 0.050(3) Uani 1 1 d . . . . .
C9 C -0.4020(5) 0.7609(5) -1.4355(5) 0.051(3) Uani 1 1 d . . . . .
H9A H -0.4397 0.7421 -1.4351 0.061 Uiso 1 1 calc R U . . .
C10 C -0.4052(5) 0.8128(5) -1.4519(5) 0.052(3) Uani 1 1 d . . . . .
C11 C -0.4638(5) 0.8391(6) -1.4711(6) 0.066(4) Uani 1 1 d . . . . .
H11A H -0.5019 0.8208 -1.4726 0.080 Uiso 1 1 calc R U . . .
C12 C -0.4648(6) 0.8894(7) -1.4868(7) 0.087(5) Uani 1 1 d . . . . .
H12A H -0.5034 0.9049 -1.5005 0.104 Uiso 1 1 calc R U . . .
C13 C -0.4078(5) 0.9197(5) -1.4829(6) 0.071(4) Uani 1 1 d . . . . .
H13A H -0.4095 0.9549 -1.4928 0.085 Uiso 1 1 calc R U . . .
C14 C -0.3519(5) 0.8971(5) -1.4649(5) 0.056(3) Uani 1 1 d . . . . .
H14A H -0.3152 0.9174 -1.4619 0.068 Uiso 1 1 calc R U . . .
C15 C -0.3463(4) 0.8428(4) -1.4500(4) 0.036(2) Uani 1 1 d . . . . .
C16 C -0.1655(4) 0.9720(4) -1.2763(4) 0.033(2) Uani 1 1 d . . . . .
C17 C -0.2018(4) 0.9859(3) -1.2244(4) 0.032(2) Uani 1 1 d . . . . .
C18 C -0.1759(5) 0.9785(4) -1.1650(4) 0.040(2) Uani 1 1 d . . . . .
C19 C -0.1149(5) 0.9529(4) -1.1510(5) 0.045(3) Uani 1 1 d . . . . .
H19A H -0.0924 0.9406 -1.1820 0.054 Uiso 1 1 calc R U . . .
C20 C -0.0916(6) 0.9471(4) -1.0936(5) 0.058(3) Uani 1 1 d . . . . .
H20A H -0.0532 0.9295 -1.0852 0.070 Uiso 1 1 calc R U . . .
C21 C -0.1233(7) 0.9670(5) -1.0436(5) 0.071(4) Uani 1 1 d . . . . .
H21A H -0.1052 0.9630 -1.0039 0.085 Uiso 1 1 calc R U . . .
C22 C -0.1787(6) 0.9911(4) -1.0555(5) 0.052(3) Uani 1 1 d . . . . .
H22B H -0.1989 1.0043 -1.0235 0.062 Uiso 1 1 calc R U . . .
C23 C -0.2079(5) 0.9975(4) -1.1146(5) 0.046(3) Uani 1 1 d . . . . .
C24 C -0.2660(5) 1.0230(4) -1.1268(5) 0.050(3) Uani 1 1 d . . . . .
H24B H -0.2875 1.0347 -1.0949 0.060 Uiso 1 1 calc R U . . .
C25 C -0.2927(5) 1.0313(4) -1.1866(5) 0.049(3) Uani 1 1 d . . . . .
C26 C -0.3503(5) 1.0622(5) -1.2009(6) 0.064(4) Uani 1 1 d . . . . .
H26A H -0.3705 1.0764 -1.1694 0.077 Uiso 1 1 calc R U . . .
C27 C -0.3753(5) 1.0707(5) -1.2589(7) 0.080(4) Uani 1 1 d . . . . .
H27A H -0.4131 1.0893 -1.2668 0.096 Uiso 1 1 calc R U . . .
C28 C -0.3434(5) 1.0511(5) -1.3069(6) 0.061(3) Uani 1 1 d . . . . .
H28A H -0.3600 1.0581 -1.3465 0.073 Uiso 1 1 calc R U . . .
C29 C -0.2889(5) 1.0223(4) -1.2974(5) 0.052(3) Uani 1 1 d . . . . .
H29A H -0.2697 1.0088 -1.3299 0.063 Uiso 1 1 calc R U . . .
C30 C -0.2611(5) 1.0128(4) -1.2354(5) 0.039(2) Uani 1 1 d . . . . .
C31 C 0.0146(5) 1.1621(4) -1.2750(5) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.0352(5) 1.1843(5) -1.2117(5) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.0193(4) 1.1570(4) -1.1614(4) 0.041(3) Uani 1 1 d . . . . .
C34 C -0.0127(5) 1.1085(5) -1.1650(6) 0.061(3) Uani 1 1 d . . . . .
H34A H -0.0253 1.0939 -1.2026 0.073 Uiso 1 1 calc R U . . .
C35 C -0.0251(6) 1.0831(5) -1.1134(6) 0.071(4) Uani 1 1 d . . . . .
H35A H -0.0459 1.0512 -1.1169 0.085 Uiso 1 1 calc R U . . .
C36 C -0.0083(6) 1.1028(6) -1.0566(6) 0.071(4) Uani 1 1 d . . . . .
H36A H -0.0184 1.0850 -1.0224 0.086 Uiso 1 1 calc R U . . .
C37 C 0.0237(6) 1.1491(6) -1.0514(5) 0.066(4) Uani 1 1 d . . . . .
H37A H 0.0354 1.1625 -1.0130 0.079 Uiso 1 1 calc R U . . .
C38 C 0.0393(5) 1.1769(5) -1.1019(5) 0.060(3) Uani 1 1 d . . . . .
C39 C 0.0739(5) 1.2237(5) -1.0968(6) 0.059(3) Uani 1 1 d . . . . .
H39A H 0.0858 1.2375 -1.0586 0.071 Uiso 1 1 calc R U . . .
C40 C 0.0909(5) 1.2504(5) -1.1488(6) 0.059(3) Uani 1 1 d . . . . .
C41 C 0.1258(6) 1.2962(6) -1.1457(7) 0.081(4) Uani 1 1 d . . . . .
H41A H 0.1400 1.3095 -1.1078 0.097 Uiso 1 1 calc R U . . .
C42 C 0.1407(6) 1.3236(7) -1.1971(9) 0.104(6) Uani 1 1 d . . . . .
H42A H 0.1637 1.3545 -1.1941 0.124 Uiso 1 1 calc R U . . .
C43 C 0.1196(7) 1.3024(6) -1.2515(8) 0.097(5) Uani 1 1 d . . . . .
H43A H 0.1289 1.3199 -1.2861 0.117 Uiso 1 1 calc R U . . .
C44 C 0.0863(5) 1.2578(5) -1.2589(6) 0.059(3) Uani 1 1 d . . . . .
H44A H 0.0740 1.2454 -1.2976 0.071 Uiso 1 1 calc R U . . .
C45 C 0.0701(5) 1.2301(5) -1.2082(6) 0.056(3) Uani 1 1 d . . . . .
C46 C 0.1988(4) 0.8058(4) -1.4814(4) 0.034(2) Uani 1 1 d . . . . .
C47 C 0.2366(4) 0.7584(4) -1.4991(4) 0.037(2) Uani 1 1 d . . . . .
C48 C 0.2940(5) 0.7668(4) -1.5244(4) 0.044(3) Uani 1 1 d . . . . .
C49 C 0.3214(5) 0.8169(5) -1.5304(5) 0.056(3) Uani 1 1 d . . . . .
H49A H 0.3009 0.8460 -1.5165 0.068 Uiso 1 1 calc R U . . .
C50 C 0.3760(5) 0.8232(6) -1.5556(5) 0.073(4) Uani 1 1 d . . . . .
H50A H 0.3929 0.8564 -1.5584 0.087 Uiso 1 1 calc R U . . .
C51 C 0.4081(6) 0.7805(9) -1.5779(6) 0.094(6) Uani 1 1 d . . . . .
H51A H 0.4449 0.7856 -1.5970 0.113 Uiso 1 1 calc R U . . .
C52 C 0.3849(7) 0.7317(8) -1.5714(6) 0.094(6) Uani 1 1 d . . . . .
H52A H 0.4076 0.7035 -1.5845 0.113 Uiso 1 1 calc R U . . .
C53 C 0.3269(5) 0.7220(6) -1.5450(5) 0.062(4) Uani 1 1 d . . . . .
C54 C 0.3008(7) 0.6730(6) -1.5368(6) 0.073(4) Uani 1 1 d . . . . .
H54A H 0.3228 0.6439 -1.5483 0.087 Uiso 1 1 calc R U . . .
C55 C 0.2462(7) 0.6659(5) -1.5135(6) 0.066(4) Uani 1 1 d . . . . .
C56 C 0.2197(9) 0.6157(6) -1.5085(8) 0.095(5) Uani 1 1 d . . . . .
H56A H 0.2414 0.5872 -1.5221 0.114 Uiso 1 1 calc R U . . .
C57 C 0.1648(10) 0.6075(6) -1.4851(9) 0.119(7) Uani 1 1 d . . . . .
H57A H 0.1492 0.5739 -1.4818 0.143 Uiso 1 1 calc R U . . .
C58 C 0.1300(8) 0.6508(6) -1.4649(7) 0.099(5) Uani 1 1 d . . . . .
H58A H 0.0917 0.6452 -1.4486 0.118 Uiso 1 1 calc R U . . .
C59 C 0.1528(6) 0.7009(5) -1.4695(6) 0.063(3) Uani 1 1 d . . . . .
H59A H 0.1299 0.7289 -1.4566 0.076 Uiso 1 1 calc R U . . .
C60 C 0.2107(5) 0.7091(4) -1.4937(5) 0.050(3) Uani 1 1 d . . . . .
C61 C 0.2536(4) 0.9591(3) -1.3210(3) 0.0176(17) Uani 1 1 d . U . . .
C62 C 0.3192(5) 0.9649(4) -1.2829(6) 0.060(3) Uani 1 1 d . . . . .
C63 C 0.3797(3) 0.9690(3) -1.3061(5) 0.071(4) Uani 1 1 d G . . . .
C64 C 0.3822(4) 0.9653(3) -1.3682(4) 0.079(4) Uani 1 1 d G . . . .
H64A H 0.3453 0.9582 -1.3934 0.095 Uiso 1 1 calc R U . . .
C65 C 0.4397(5) 0.9722(4) -1.3926(5) 0.120(7) Uani 1 1 d G . . . .
H65A H 0.4414 0.9697 -1.4341 0.143 Uiso 1 1 calc R U . . .
C66 C 0.4948(4) 0.9829(4) -1.3549(7) 0.137(9) Uani 1 1 d G . . . .
H66A H 0.5333 0.9875 -1.3712 0.164 Uiso 1 1 calc R U . . .
C67 C 0.4924(3) 0.9866(4) -1.2928(6) 0.124(8) Uani 1 1 d G . . . .
H67A H 0.5292 0.9937 -1.2675 0.149 Uiso 1 1 calc R U . . .
C68 C 0.4348(5) 0.9797(3) -1.2683(4) 0.092(6) Uani 1 1 d G . . . .
C69 C 0.4305(8) 0.9832(6) -1.2048(10) 0.139(9) Uani 1 1 d . . . . .
H69A H 0.4674 0.9883 -1.1788 0.166 Uiso 1 1 calc R U . . .
C70 C 0.3719(4) 0.9792(4) -1.1811(5) 0.108(6) Uani 1 1 d G . . . .
C71 C 0.3697(6) 0.9834(4) -1.1190(5) 0.158(11) Uani 1 1 d G . . . .
H71A H 0.4072 0.9880 -1.0937 0.189 Uiso 1 1 calc R U . . .
C72 C 0.3116(7) 0.9810(4) -1.0948(4) 0.151(10) Uani 1 1 d G . . . .
H72A H 0.3101 0.9838 -1.0532 0.182 Uiso 1 1 calc R U . . .
C73 C 0.2556(6) 0.9742(4) -1.1326(5) 0.118(7) Uani 1 1 d G . . . .
H73A H 0.2167 0.9725 -1.1164 0.142 Uiso 1 1 calc R U . . .
C74 C 0.2578(4) 0.9699(4) -1.1947(5) 0.094(5) Uani 1 1 d G . . . .
H74A H 0.2204 0.9654 -1.2201 0.113 Uiso 1 1 calc R U . . .
C75 C 0.3159(5) 0.9724(4) -1.2190(4) 0.082(5) Uani 1 1 d G . . . .
C76 C -0.0243(4) 0.8153(3) -1.2988(4) 0.032(2) Uani 1 1 d . . . . .
C77 C 0.0001(4) 0.7723(4) -1.2558(4) 0.038(2) Uani 1 1 d . . . . .
C78 C 0.0239(4) 0.7852(4) -1.1971(4) 0.043(3) Uani 1 1 d . . . . .
C79 C 0.0266(5) 0.8372(5) -1.1743(5) 0.051(3) Uani 1 1 d . . . . .
H79A H 0.0112 0.8640 -1.1998 0.061 Uiso 1 1 calc R U . . .
C80 C 0.0507(5) 0.8489(6) -1.1173(5) 0.065(3) Uani 1 1 d . . . . .
H80A H 0.0512 0.8831 -1.1037 0.078 Uiso 1 1 calc R U . . .
C81 C 0.0758(6) 0.8074(7) -1.0774(6) 0.076(4) Uani 1 1 d . . . . .
H81A H 0.0926 0.8148 -1.0380 0.091 Uiso 1 1 calc R U . . .
C82 C 0.0744(5) 0.7589(6) -1.0977(5) 0.068(4) Uani 1 1 d . . . . .
H82A H 0.0902 0.7328 -1.0714 0.082 Uiso 1 1 calc R U . . .
C83 C 0.0503(5) 0.7447(5) -1.1574(5) 0.054(3) Uani 1 1 d . . . . .
C84 C 0.0505(5) 0.6944(5) -1.1791(6) 0.055(3) Uani 1 1 d . . . . .
H84A H 0.0664 0.6680 -1.1532 0.066 Uiso 1 1 calc R U . . .
C85 C 0.0279(5) 0.6816(4) -1.2383(6) 0.052(3) Uani 1 1 d . . . . .
C86 C 0.0306(5) 0.6299(5) -1.2630(7) 0.071(4) Uani 1 1 d . . . . .
H86A H 0.0478 0.6033 -1.2382 0.085 Uiso 1 1 calc R U . . .
C87 C 0.0097(6) 0.6190(5) -1.3193(8) 0.082(5) Uani 1 1 d . . . . .
H87A H 0.0128 0.5853 -1.3337 0.099 Uiso 1 1 calc R U . . .
C88 C -0.0171(6) 0.6581(5) -1.3576(8) 0.084(5) Uani 1 1 d . . . . .
H88A H -0.0326 0.6498 -1.3971 0.101 Uiso 1 1 calc R U . . .
C89 C -0.0210(5) 0.7090(4) -1.3375(5) 0.052(3) Uani 1 1 d . . . . .
H89A H -0.0379 0.7347 -1.3638 0.063 Uiso 1 1 calc R U . . .
C90 C 0.0007(4) 0.7216(4) -1.2775(5) 0.040(2) Uani 1 1 d . . . . .
C91 C -0.1658(6) 1.1338(5) -1.2465(5) 0.072(4) Uani 1 1 d . . . . .
H91A H -0.1321 1.1147 -1.2243 0.108 Uiso 1 1 calc R U . . .
H91B H -0.1581 1.1704 -1.2413 0.108 Uiso 1 1 calc R U . . .
H91C H -0.2057 1.1250 -1.2317 0.108 Uiso 1 1 calc R U . . .
C92 C -0.2191(6) 1.1496(5) -1.3438(6) 0.075(4) Uani 1 1 d . . . . .
H92A H -0.2208 1.1410 -1.3860 0.112 Uiso 1 1 calc R U . . .
H92B H -0.2590 1.1408 -1.3290 0.112 Uiso 1 1 calc R U . . .
H92C H -0.2114 1.1862 -1.3386 0.112 Uiso 1 1 calc R U . . .
C93 C 0.2622(6) 1.1733(5) -1.3725(7) 0.080(4) Uani 1 1 d . . . . .
H93A H 0.2220 1.1903 -1.3825 0.119 Uiso 1 1 calc R U . . .
H93B H 0.2722 1.1732 -1.3294 0.119 Uiso 1 1 calc R U . . .
H93C H 0.2949 1.1916 -1.3909 0.119 Uiso 1 1 calc R U . . .
C94 C 0.3194(5) 1.0903(5) -1.3810(6) 0.065(3) Uani 1 1 d . . . . .
H94A H 0.3142 1.0555 -1.3966 0.097 Uiso 1 1 calc R U . . .
H94B H 0.3529 1.1074 -1.3996 0.097 Uiso 1 1 calc R U . . .
H94C H 0.3302 1.0890 -1.3380 0.097 Uiso 1 1 calc R U . . .
C95 C 0.1717(5) 0.8491(5) -1.2537(5) 0.063(3) Uani 1 1 d . . . . .
H95A H 0.1581 0.8846 -1.2520 0.094 Uiso 1 1 calc R U . . .
H95B H 0.1541 0.8295 -1.2226 0.094 Uiso 1 1 calc R U . . .
H95C H 0.2173 0.8475 -1.2477 0.094 Uiso 1 1 calc R U . . .
C96 C 0.1700(7) 0.7719(4) -1.3163(5) 0.071(4) Uani 1 1 d . . . . .
H96A H 0.1552 0.7579 -1.3552 0.107 Uiso 1 1 calc R U . . .
H96B H 0.2157 0.7701 -1.3105 0.107 Uiso 1 1 calc R U . . .
H96C H 0.1524 0.7521 -1.2853 0.107 Uiso 1 1 calc R U . . .
C97 C 0.1820(5) 1.0951(4) -1.2385(5) 0.050(3) Uani 1 1 d . . . . .
H97A H 0.1508 1.0695 -1.2429 0.060 Uiso 1 1 calc R U . . .
C98 C 0.2391(12) 1.1556(9) -1.1783(8) 0.207(14) Uani 1 1 d . . . . .
H98A H 0.2462 1.1649 -1.1363 0.310 Uiso 1 1 calc R U . . .
H98B H 0.2790 1.1463 -1.1928 0.310 Uiso 1 1 calc R U . . .
H98C H 0.2209 1.1846 -1.2010 0.310 Uiso 1 1 calc R U . . .
C99 C 0.1689(7) 1.0949(6) -1.1318(5) 0.090(5) Uani 1 1 d . . . . .
H99A H 0.1875 1.1138 -1.0972 0.136 Uiso 1 1 calc R U . . .
H99B H 0.1237 1.1008 -1.1368 0.136 Uiso 1 1 calc R U . . .
H99C H 0.1771 1.0584 -1.1260 0.136 Uiso 1 1 calc R U . . .
C100 C 0.1518(10) 0.3643(7) -1.4958(9) 0.058(6) Uani 0.5 1 d D . P . .
H10Z H 0.1143 0.3451 -1.4969 0.069 Uiso 0.5 1 calc R U P . .
C101 C 0.2018(13) 0.2958(9) -1.4413(12) 0.110(12) Uani 0.5 1 d D . P . .
H10A H 0.2418 0.2896 -1.4178 0.166 Uiso 0.5 1 calc R U P . .
H10B H 0.1677 0.2907 -1.4165 0.166 Uiso 0.5 1 calc R U P . .
H10C H 0.1971 0.2719 -1.4747 0.166 Uiso 0.5 1 calc R U P . .
C102 C 0.2582(12) 0.3704(10) -1.4593(12) 0.119(15) Uani 0.5 1 d D . P . .
H10D H 0.2886 0.3513 -1.4328 0.179 Uiso 0.5 1 calc R U P . .
H10E H 0.2726 0.3723 -1.4989 0.179 Uiso 0.5 1 calc R U P . .
H10F H 0.2540 0.4050 -1.4438 0.179 Uiso 0.5 1 calc R U P . .
C103 C 0.1262(8) 0.7078(6) -0.7831(6) 0.078(4) Uani 1 1 d . . . . .
H10G H 0.0964 0.7344 -0.7832 0.094 Uiso 1 1 calc R U . . .
C104 C 0.0348(7) 0.6524(6) -0.8074(8) 0.108(6) Uani 1 1 d . . . . .
H10H H 0.0267 0.6162 -0.8159 0.161 Uiso 1 1 calc R U . . .
H10I H 0.0144 0.6623 -0.7725 0.161 Uiso 1 1 calc R U . . .
H10J H 0.0181 0.6729 -0.8415 0.161 Uiso 1 1 calc R U . . .
C105 C 0.1467(7) 0.6157(5) -0.7987(6) 0.093(5) Uani 1 1 d . . . . .
H10K H 0.1219 0.5849 -0.8085 0.140 Uiso 1 1 calc R U . . .
H10L H 0.1750 0.6216 -0.8292 0.140 Uiso 1 1 calc R U . . .
H10M H 0.1710 0.6112 -0.7602 0.140 Uiso 1 1 calc R U . . .
C106 C 0.3301(6) 0.7607(5) -0.7378(6) 0.071(4) Uani 1 1 d . . . . .
H10N H 0.3299 0.7820 -0.7733 0.107 Uiso 1 1 calc R U . . .
H10O H 0.3011 0.7748 -0.7114 0.107 Uiso 1 1 calc R U . . .
H10P H 0.3723 0.7598 -0.7172 0.107 Uiso 1 1 calc R U . . .
C107 C 0.3088(7) 0.6715(5) -0.7038(5) 0.078(4) Uani 1 1 d . . . . .
H10Q H 0.2954 0.6377 -0.7184 0.116 Uiso 1 1 calc R U . . .
H10R H 0.3506 0.6691 -0.6826 0.116 Uiso 1 1 calc R U . . .
H10S H 0.2795 0.6842 -0.6768 0.116 Uiso 1 1 calc R U . . .
N1 N -0.1683(4) 1.1207(3) -1.3105(4) 0.049(2) Uani 1 1 d . . . . .
H1A H -0.1823 1.0843 -1.3130 0.058 Uiso 1 1 calc R U . . .
N2 N 0.1494(4) 0.8271(3) -1.3130(3) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.1031 0.8248 -1.3124 0.047 Uiso 1 1 calc R U . . .
N3 N 0.2584(4) 1.1197(3) -1.3948(4) 0.043(2) Uani 1 1 d . . . . .
H3A H 0.2506 1.1218 -1.4389 0.051 Uiso 1 1 calc R U . . .
N4 N 0.1966(5) 1.1125(4) -1.1853(4) 0.062(3) Uani 1 1 d . . . . .
N5 N 0.2002(9) 0.3457(7) -1.4628(9) 0.055(5) Uani 0.5 1 d D . P . .
N6 N 0.1034(5) 0.6609(5) -0.7959(5) 0.072(3) Uani 1 1 d . . . . .
N7 N 0.3101(5) 0.7077(4) -0.7555(4) 0.067(3) Uani 1 1 d . . . . .
H7B H 0.3365 0.6952 -0.7807 0.080 Uiso 1 1 calc R U . . .
H7C H 0.2713 0.7090 -0.7754 0.080 Uiso 1 1 calc R U . . .
Br1 Br 0.0000 1.0000 -1.5000 0.0398(3) Uani 1 2 d S . P . .
Br2 Br 0.05790(5) 0.98311(4) -1.23345(4) 0.0403(3) Uani 1 1 d . . . . .
Br3 Br 0.27437(4) 0.96741(4) -1.52583(5) 0.0395(2) Uani 1 1 d . . . . .
Br4 Br 0.04056(8) 0.23338(5) -1.49168(7) 0.0838(5) Uani 1 1 d . . . . .
N8 N -0.0736(11) 0.3361(9) -1.3702(11) 0.097(8) Uiso 0.5 1 d D . P . .
H8A H -0.0708 0.3414 -1.3305 0.116 Uiso 0.5 1 calc R U P . .
H8B H -0.1084 0.3526 -1.3862 0.116 Uiso 0.5 1 calc R U P . .
C108 C -0.0184(16) 0.3613(13) -1.3932(18) 0.156(16) Uiso 0.5 1 d D . P . .
H10T H -0.0181 0.3976 -1.3829 0.233 Uiso 0.5 1 calc R U P . .
H10U H 0.0201 0.3453 -1.3753 0.233 Uiso 0.5 1 calc R U P . .
H10V H -0.0211 0.3576 -1.4363 0.233 Uiso 0.5 1 calc R U P . .
C109 C -0.0836(14) 0.2820(9) -1.3803(14) 0.099(10) Uiso 0.5 1 d D . P . .
H10W H -0.1213 0.2712 -1.3628 0.148 Uiso 0.5 1 calc R U P . .
H10X H -0.0887 0.2752 -1.4230 0.148 Uiso 0.5 1 calc R U P . .
H10Y H -0.0476 0.2629 -1.3620 0.148 Uiso 0.5 1 calc R U P . .
O1W O 0.0641(5) 0.4779(4) -1.5616(5) 0.105(3) Uiso 1 1 d . . . . .
O2W O 0.0000 0.5000 -1.5000 0.181(9) Uiso 1 2 d S . 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 O18 1.919(6) . ?
Cu1 O17 1.960(5) . ?
Cu1 O19 1.976(5) . ?
Cu1 O14 1.996(5) . ?
Cu1 O12 2.234(6) . ?
Cu1 Cu2 2.9564(14) . ?
Cu2 O1 1.968(6) . ?
Cu2 O4 1.980(6) . ?
Cu2 O17 2.027(5) . ?
Cu2 O19 2.045(5) . ?
Cu2 O11 2.283(6) . ?
Cu2 O20 2.323(6) . ?
Cu2 Cu4 3.0194(14) . ?
Cu3 O22 1.934(6) . ?
Cu3 O20 1.939(6) . ?
Cu3 O23 1.985(6) . ?
Cu3 O19 1.987(5) . ?
Cu3 O2 2.334(6) . ?
Cu4 O20 1.915(5) . ?
Cu4 O16 1.923(5) . ?
Cu4 O17 2.004(5) . ?
Cu4 O24 2.013(5) 3_572 ?
Cu4 O3 2.275(6) . ?
Cu4 Cu5 3.0538(15) . ?
Cu5 O5 1.934(6) . ?
Cu5 N1 1.985(9) . ?
Cu5 O24 2.023(5) 3_572 ?
Cu5 O25 2.047(6) 3_572 ?
Cu5 O16 2.236(5) . ?
Cu5 Cu8 2.9638(14) 3_572 ?
Cu5 Cu6 3.0109(14) . ?
Cu6 O22 1.939(6) 3_572 ?
Cu6 O16 1.953(5) . ?
Cu6 O15 1.977(5) . ?
Cu6 O25 1.988(5) 3_572 ?
Cu6 O6 2.279(6) . ?
Cu7 O8 1.966(6) . ?
Cu7 N2 2.001(7) . ?
Cu7 O21 2.004(6) . ?
Cu7 O14 2.097(5) . ?
Cu7 O9 2.257(7) . ?
Cu7 Cu9 2.9137(14) . ?
Cu8 O18 1.912(6) . ?
Cu8 O25 1.973(5) . ?
Cu8 O24 1.975(5) . ?
Cu8 O21 1.983(6) . ?
Cu8 O7 2.231(6) . ?
Cu8 Cu5 2.9640(14) 3_572 ?
Cu9 O21 1.949(6) . ?
Cu9 O14 1.951(6) . ?
Cu9 O23 1.969(6) 3_572 ?
Cu9 O15 1.979(5) . ?
Cu9 O10 2.385(7) . ?
Cu9 Cu10 2.8412(15) . ?
Cu10 N3 1.971(8) . ?
Cu10 O13 1.972(7) . ?
Cu10 O15 1.995(6) . ?
Cu10 O23 2.031(6) 3_572 ?
O1 C1 1.269(10) . ?
O2 C1 1.236(10) . ?
O3 C16 1.255(10) . ?
O4 C16 1.269(10) . ?
O5 C31 1.304(11) . ?
O6 C31 1.235(11) . ?
O7 C46 1.233(10) . ?
O8 C46 1.285(10) . ?
O9 C61 1.313(10) . ?
O10 C61 1.006(9) . ?
O11 C76 1.267(10) . ?
O12 C76 1.239(10) . ?
O13 C97 1.238(12) . ?
O22 Cu6 1.939(6) 3_572 ?
O23 Cu9 1.969(6) 3_572 ?
O23 Cu10 2.031(6) 3_572 ?
O24 Cu4 2.013(5) 3_572 ?
O24 Cu5 2.023(5) 3_572 ?
O25 Cu6 1.988(5) 3_572 ?
O25 Cu5 2.047(6) 3_572 ?
O26 C100 1.235(16) . ?
O27 C103 1.237(16) . ?
C1 C2 1.505(12) . ?
C2 C15 1.395(13) . ?
C2 C3 1.401(13) . ?
C3 C4 1.416(14) . ?
C3 C8 1.427(13) . ?
C4 C5 1.325(14) . ?
C5 C6 1.449(16) . ?
C6 C7 1.344(17) . ?
C7 C8 1.419(15) . ?
C8 C9 1.365(15) . ?
C9 C10 1.384(15) . ?
C10 C11 1.434(16) . ?
C10 C15 1.458(13) . ?
C11 C12 1.341(18) . ?
C12 C13 1.428(17) . ?
C13 C14 1.341(15) . ?
C14 C15 1.438(14) . ?
C16 C17 1.492(12) . ?
C17 C18 1.389(13) . ?
C17 C30 1.429(12) . ?
C18 C23 1.449(14) . ?
C18 C19 1.451(14) . ?
C19 C20 1.329(14) . ?
C20 C21 1.448(16) . ?
C21 C22 1.326(16) . ?
C22 C23 1.404(15) . ?
C23 C24 1.392(14) . ?
C24 C25 1.406(15) . ?
C25 C30 1.411(13) . ?
C25 C26 1.459(15) . ?
C26 C27 1.362(17) . ?
C27 C28 1.412(17) . ?
C28 C29 1.366(14) . ?
C29 C30 1.463(14) . ?
C31 C32 1.540(13) . ?
C32 C45 1.387(15) . ?
C32 C33 1.389(15) . ?
C33 C34 1.418(15) . ?
C33 C38 1.441(14) . ?
C34 C35 1.368(16) . ?
C35 C36 1.374(16) . ?
C36 C37 1.368(17) . ?
C37 C38 1.398(16) . ?
C38 C39 1.407(16) . ?
C39 C40 1.421(17) . ?
C40 C41 1.388(18) . ?
C40 C45 1.447(15) . ?
C41 C42 1.40(2) . ?
C42 C43 1.36(2) . ?
C43 C44 1.346(17) . ?
C44 C45 1.404(16) . ?
C46 C47 1.530(12) . ?
C47 C60 1.391(14) . ?
C47 C48 1.401(14) . ?
C48 C49 1.424(15) . ?
C48 C53 1.443(15) . ?
C49 C50 1.340(14) . ?
C50 C51 1.41(2) . ?
C51 C52 1.36(2) . ?
C52 C53 1.43(2) . ?
C53 C54 1.395(18) . ?
C54 C55 1.323(18) . ?
C55 C56 1.416(19) . ?
C55 C60 1.434(15) . ?
C56 C57 1.33(2) . ?
C57 C58 1.43(2) . ?
C58 C59 1.381(17) . ?
C59 C60 1.398(16) . ?
C61 C62 1.555(12) . ?
C62 C63 1.428(14) . ?
C62 C75 1.442(14) . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.43(2) . ?
C69 C70 1.40(2) . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C76 C77 1.518(12) . ?
C77 C90 1.390(13) . ?
C77 C78 1.391(13) . ?
C78 C79 1.427(15) . ?
C78 C83 1.442(14) . ?
C79 C80 1.352(14) . ?
C80 C81 1.451(18) . ?
C81 C82 1.326(18) . ?
C82 C83 1.421(16) . ?
C83 C84 1.380(16) . ?
C84 C85 1.392(16) . ?
C85 C90 1.432(14) . ?
C85 C86 1.441(17) . ?
C86 C87 1.315(19) . ?
C87 C88 1.398(19) . ?
C88 C89 1.388(15) . ?
C89 C90 1.405(14) . ?
C91 N1 1.458(13) . ?
C92 N1 1.446(13) . ?
C93 N3 1.465(13) . ?
C94 N3 1.498(12) . ?
C95 N2 1.466(13) . ?
C96 N2 1.488(12) . ?
C97 N4 1.272(13) . ?
C98 N4 1.425(17) . ?
C99 N4 1.448(15) . ?
C100 N5 1.29(2) . ?
C101 N5 1.37(2) . ?
C102 N5 1.37(3) . ?
C103 N6 1.318(16) . ?
C104 N6 1.462(16) . ?
C105 N6 1.483(15) . ?
C106 N7 1.468(14) . ?
C107 N7 1.481(14) . ?
N8 C109 1.421(17) . ?
N8 C108 1.469(18) . ?

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
O18 Cu1 O17 175.7(2) . . ?
O18 Cu1 O19 96.1(2) . . ?
O17 Cu1 O19 81.6(2) . . ?
O18 Cu1 O14 86.1(2) . . ?
O17 Cu1 O14 96.1(2) . . ?
O19 Cu1 O14 177.0(2) . . ?
O18 Cu1 O12 92.0(2) . . ?
O17 Cu1 O12 91.8(2) . . ?
O19 Cu1 O12 93.4(2) . . ?
O14 Cu1 O12 88.5(2) . . ?
O18 Cu1 Cu2 136.17(18) . . ?
O17 Cu1 Cu2 43.01(16) . . ?
O19 Cu1 Cu2 43.60(16) . . ?
O14 Cu1 Cu2 134.99(16) . . ?
O12 Cu1 Cu2 77.49(16) . . ?
O1 Cu2 O4 88.7(2) . . ?
O1 Cu2 O17 173.0(2) . . ?
O4 Cu2 O17 95.5(2) . . ?
O1 Cu2 O19 97.1(2) . . ?
O4 Cu2 O19 173.3(2) . . ?
O17 Cu2 O19 78.3(2) . . ?
O1 Cu2 O11 86.0(2) . . ?
O4 Cu2 O11 89.9(2) . . ?
O17 Cu2 O11 99.5(2) . . ?
O19 Cu2 O11 93.7(2) . . ?
O1 Cu2 O20 97.5(2) . . ?
O4 Cu2 O20 100.6(2) . . ?
O17 Cu2 O20 76.4(2) . . ?
O19 Cu2 O20 75.5(2) . . ?
O11 Cu2 O20 169.0(2) . . ?
O1 Cu2 Cu1 136.28(18) . . ?
O4 Cu2 Cu1 133.45(18) . . ?
O17 Cu2 Cu1 41.28(15) . . ?
O19 Cu2 Cu1 41.78(15) . . ?
O11 Cu2 Cu1 83.54(16) . . ?
O20 Cu2 Cu1 86.79(14) . . ?
O1 Cu2 Cu4 134.01(18) . . ?
O4 Cu2 Cu4 86.41(18) . . ?
O17 Cu2 Cu4 41.20(15) . . ?
O19 Cu2 Cu4 87.20(16) . . ?
O11 Cu2 Cu4 139.61(17) . . ?
O20 Cu2 Cu4 39.36(13) . . ?
Cu1 Cu2 Cu4 70.57(4) . . ?
O22 Cu3 O20 174.0(2) . . ?
O22 Cu3 O23 85.2(2) . . ?
O20 Cu3 O23 91.1(2) . . ?
O22 Cu3 O19 97.4(2) . . ?
O20 Cu3 O19 86.2(2) . . ?
O23 Cu3 O19 177.4(2) . . ?
O22 Cu3 O2 95.5(2) . . ?
O20 Cu3 O2 89.4(2) . . ?
O23 Cu3 O2 93.0(2) . . ?
O19 Cu3 O2 87.1(2) . . ?
O20 Cu4 O16 176.9(2) . . ?
O20 Cu4 O17 87.0(2) . . ?
O16 Cu4 O17 94.9(2) . . ?
O20 Cu4 O24 94.0(2) . 3_572 ?
O16 Cu4 O24 84.2(2) . 3_572 ?
O17 Cu4 O24 177.8(2) . 3_572 ?
O20 Cu4 O3 91.9(2) . . ?
O16 Cu4 O3 90.5(2) . . ?
O17 Cu4 O3 88.0(2) . . ?
O24 Cu4 O3 90.0(2) 3_572 . ?
O20 Cu4 Cu2 50.31(17) . . ?
O16 Cu4 Cu2 132.36(17) . . ?
O17 Cu4 Cu2 41.77(15) . . ?
O24 Cu4 Cu2 138.20(15) 3_572 . ?
O3 Cu4 Cu2 72.99(15) . . ?
O20 Cu4 Cu5 132.09(17) . . ?
O16 Cu4 Cu5 46.91(16) . . ?
O17 Cu4 Cu5 137.43(16) . . ?
O24 Cu4 Cu5 40.95(15) 3_572 . ?
O3 Cu4 Cu5 76.39(15) . . ?
Cu2 Cu4 Cu5 149.38(5) . . ?
O5 Cu5 N1 92.0(3) . . ?
O5 Cu5 O24 174.4(2) . 3_572 ?
N1 Cu5 O24 91.8(3) . 3_572 ?
O5 Cu5 O25 98.9(3) . 3_572 ?
N1 Cu5 O25 159.5(3) . 3_572 ?
O24 Cu5 O25 78.8(2) 3_572 3_572 ?
O5 Cu5 O16 98.1(2) . . ?
N1 Cu5 O16 118.3(3) . . ?
O24 Cu5 O16 76.4(2) 3_572 . ?
O25 Cu5 O16 77.5(2) 3_572 . ?
O5 Cu5 Cu8 138.0(2) . 3_572 ?
N1 Cu5 Cu8 121.9(2) . 3_572 ?
O24 Cu5 Cu8 41.53(15) 3_572 3_572 ?
O25 Cu5 Cu8 41.55(15) 3_572 3_572 ?
O16 Cu5 Cu8 87.38(14) . 3_572 ?
O5 Cu5 Cu6 87.38(19) . . ?
N1 Cu5 Cu6 158.0(3) . . ?
O24 Cu5 Cu6 87.56(15) 3_572 . ?
O25 Cu5 Cu6 41.01(15) 3_572 . ?
O16 Cu5 Cu6 40.42(14) . . ?
Cu8 Cu5 Cu6 70.19(4) 3_572 . ?
O5 Cu5 Cu4 134.4(2) . . ?
N1 Cu5 Cu4 97.8(3) . . ?
O24 Cu5 Cu4 40.70(15) 3_572 . ?
O25 Cu5 Cu4 87.01(16) 3_572 . ?
O16 Cu5 Cu4 38.89(14) . . ?
Cu8 Cu5 Cu4 69.63(4) 3_572 . ?
Cu6 Cu5 Cu4 67.91(3) . . ?
O22 Cu6 O16 174.1(2) 3_572 . ?
O22 Cu6 O15 86.1(2) 3_572 . ?
O16 Cu6 O15 91.7(2) . . ?
O22 Cu6 O25 96.0(2) 3_572 3_572 ?
O16 Cu6 O25 85.9(2) . 3_572 ?
O15 Cu6 O25 176.1(2) . 3_572 ?
O22 Cu6 O6 98.6(2) 3_572 . ?
O16 Cu6 O6 86.9(2) . . ?
O15 Cu6 O6 92.0(2) . . ?
O25 Cu6 O6 90.9(2) 3_572 . ?
O22 Cu6 Cu5 135.72(17) 3_572 . ?
O16 Cu6 Cu5 47.93(16) . . ?
O15 Cu6 Cu5 136.38(17) . . ?
O25 Cu6 Cu5 42.50(16) 3_572 . ?
O6 Cu6 Cu5 72.93(15) . . ?
O8 Cu7 N2 94.0(3) . . ?
O8 Cu7 O21 95.1(2) . . ?
N2 Cu7 O21 169.5(3) . . ?
O8 Cu7 O14 164.7(2) . . ?
N2 Cu7 O14 93.0(3) . . ?
O21 Cu7 O14 76.9(2) . . ?
O8 Cu7 O9 94.6(3) . . ?
N2 Cu7 O9 92.9(3) . . ?
O21 Cu7 O9 91.4(3) . . ?
O14 Cu7 O9 98.6(2) . . ?
O8 Cu7 Cu9 135.17(19) . . ?
N2 Cu7 Cu9 130.2(2) . . ?
O21 Cu7 Cu9 41.79(16) . . ?
O14 Cu7 Cu9 42.00(15) . . ?
O9 Cu7 Cu9 78.37(19) . . ?
O18 Cu8 O25 96.5(2) . . ?
O18 Cu8 O24 176.6(2) . . ?
O25 Cu8 O24 81.8(2) . . ?
O18 Cu8 O21 87.2(2) . . ?
O25 Cu8 O21 174.9(2) . . ?
O24 Cu8 O21 94.3(2) . . ?
O18 Cu8 O7 92.9(2) . . ?
O25 Cu8 O7 93.8(2) . . ?
O24 Cu8 O7 90.1(2) . . ?
O21 Cu8 O7 89.5(2) . . ?
O18 Cu8 Cu5 136.66(18) . 3_572 ?
O25 Cu8 Cu5 43.48(16) . 3_572 ?
O24 Cu8 Cu5 42.78(15) . 3_572 ?
O21 Cu8 Cu5 133.97(17) . 3_572 ?
O7 Cu8 Cu5 77.42(17) . 3_572 ?
O21 Cu9 O14 81.7(2) . . ?
O21 Cu9 O23 97.9(2) . 3_572 ?
O14 Cu9 O23 177.0(2) . 3_572 ?
O21 Cu9 O15 179.5(2) . . ?
O14 Cu9 O15 98.6(2) . . ?
O23 Cu9 O15 81.9(2) 3_572 . ?
O21 Cu9 O10 99.4(2) . . ?
O14 Cu9 O10 96.0(2) . . ?
O23 Cu9 O10 81.1(3) 3_572 . ?
O15 Cu9 O10 81.0(2) . . ?
O21 Cu9 Cu10 135.41(17) . . ?
O14 Cu9 Cu10 133.16(16) . . ?
O23 Cu9 Cu10 45.64(16) 3_572 . ?
O15 Cu9 Cu10 44.59(16) . . ?
O10 Cu9 Cu10 57.2(2) . . ?
O21 Cu9 Cu7 43.27(17) . . ?
O14 Cu9 Cu7 46.01(16) . . ?
O23 Cu9 Cu7 132.19(17) 3_572 . ?
O15 Cu9 Cu7 137.21(17) . . ?
O10 Cu9 Cu7 80.5(2) . . ?
Cu10 Cu9 Cu7 137.65(5) . . ?
N3 Cu10 O13 90.6(3) . . ?
N3 Cu10 O15 168.5(3) . . ?
O13 Cu10 O15 98.7(3) . . ?
N3 Cu10 O23 92.2(3) . 3_572 ?
O13 Cu10 O23 169.8(3) . 3_572 ?
O15 Cu10 O23 79.9(2) . 3_572 ?
N3 Cu10 Cu9 132.2(2) . . ?
O13 Cu10 Cu9 129.5(2) . . ?
O15 Cu10 Cu9 44.15(16) . . ?
O23 Cu10 Cu9 43.87(16) 3_572 . ?
C1 O1 Cu2 126.9(6) . . ?
C1 O2 Cu3 128.9(6) . . ?
C16 O3 Cu4 129.1(6) . . ?
C16 O4 Cu2 125.6(6) . . ?
C31 O5 Cu5 123.0(6) . . ?
C31 O6 Cu6 127.2(6) . . ?
C46 O7 Cu8 127.2(6) . . ?
C46 O8 Cu7 127.7(6) . . ?
C61 O9 Cu7 125.1(5) . . ?
C61 O10 Cu9 123.3(7) . . ?
C76 O11 Cu2 120.7(6) . . ?
C76 O12 Cu1 131.8(6) . . ?
C97 O13 Cu10 127.3(7) . . ?
Cu9 O14 Cu1 117.5(3) . . ?
Cu9 O14 Cu7 92.0(2) . . ?
Cu1 O14 Cu7 104.7(2) . . ?
Cu6 O15 Cu9 121.3(3) . . ?
Cu6 O15 Cu10 104.1(3) . . ?
Cu9 O15 Cu10 91.3(2) . . ?
Cu4 O16 Cu6 121.9(3) . . ?
Cu4 O16 Cu5 94.2(2) . . ?
Cu6 O16 Cu5 91.6(2) . . ?
Cu1 O17 Cu4 121.1(3) . . ?
Cu1 O17 Cu2 95.7(2) . . ?
Cu4 O17 Cu2 97.0(2) . . ?
Cu8 O18 Cu1 119.9(3) . . ?
Cu1 O19 Cu3 120.7(3) . . ?
Cu1 O19 Cu2 94.6(2) . . ?
Cu3 O19 Cu2 98.8(2) . . ?
Cu4 O20 Cu3 124.3(3) . . ?
Cu4 O20 Cu2 90.3(2) . . ?
Cu3 O20 Cu2 91.4(2) . . ?
Cu9 O21 Cu8 121.0(3) . . ?
Cu9 O21 Cu7 94.9(2) . . ?
Cu8 O21 Cu7 102.3(3) . . ?
Cu3 O22 Cu6 118.7(3) . 3_572 ?
Cu9 O23 Cu3 118.7(3) 3_572 . ?
Cu9 O23 Cu10 90.5(2) 3_572 3_572 ?
Cu3 O23 Cu10 105.9(3) . 3_572 ?
Cu8 O24 Cu4 119.1(3) . 3_572 ?
Cu8 O24 Cu5 95.7(2) . 3_572 ?
Cu4 O24 Cu5 98.4(2) 3_572 3_572 ?
Cu8 O25 Cu6 120.3(3) . 3_572 ?
Cu8 O25 Cu5 95.0(2) . 3_572 ?
Cu6 O25 Cu5 96.5(2) 3_572 3_572 ?
O2 C1 O1 125.6(8) . . ?
O2 C1 C2 117.8(8) . . ?
O1 C1 C2 116.6(8) . . ?
C15 C2 C3 122.0(8) . . ?
C15 C2 C1 117.6(9) . . ?
C3 C2 C1 120.4(8) . . ?
C2 C3 C4 123.5(9) . . ?
C2 C3 C8 118.4(9) . . ?
C4 C3 C8 118.1(10) . . ?
C5 C4 C3 123.4(11) . . ?
C4 C5 C6 118.5(12) . . ?
C7 C6 C5 120.2(11) . . ?
C6 C7 C8 121.8(12) . . ?
C9 C8 C7 121.7(11) . . ?
C9 C8 C3 120.4(10) . . ?
C7 C8 C3 117.9(11) . . ?
C8 C9 C10 122.1(10) . . ?
C9 C10 C11 123.3(11) . . ?
C9 C10 C15 118.9(10) . . ?
C11 C10 C15 117.7(11) . . ?
C12 C11 C10 121.5(11) . . ?
C11 C12 C13 121.3(12) . . ?
C14 C13 C12 119.4(13) . . ?
C13 C14 C15 122.6(11) . . ?
C2 C15 C14 124.7(9) . . ?
C2 C15 C10 118.0(9) . . ?
C14 C15 C10 117.2(9) . . ?
O3 C16 O4 125.5(8) . . ?
O3 C16 C17 116.5(8) . . ?
O4 C16 C17 118.0(8) . . ?
C18 C17 C30 118.9(9) . . ?
C18 C17 C16 121.2(8) . . ?
C30 C17 C16 119.5(8) . . ?
C17 C18 C23 121.2(9) . . ?
C17 C18 C19 121.4(9) . . ?
C23 C18 C19 117.3(9) . . ?
C20 C19 C18 119.5(10) . . ?
C19 C20 C21 122.8(12) . . ?
C22 C21 C20 118.5(12) . . ?
C21 C22 C23 122.5(11) . . ?
C24 C23 C22 122.1(10) . . ?
C24 C23 C18 118.6(10) . . ?
C22 C23 C18 119.3(10) . . ?
C23 C24 C25 121.1(10) . . ?
C24 C25 C30 120.0(10) . . ?
C24 C25 C26 122.3(10) . . ?
C30 C25 C26 117.5(11) . . ?
C27 C26 C25 122.0(11) . . ?
C26 C27 C28 119.2(11) . . ?
C29 C28 C27 122.3(12) . . ?
C28 C29 C30 119.2(11) . . ?
C25 C30 C17 120.3(9) . . ?
C25 C30 C29 119.5(10) . . ?
C17 C30 C29 120.2(9) . . ?
O6 C31 O5 126.9(9) . . ?
O6 C31 C32 118.9(8) . . ?
O5 C31 C32 114.2(8) . . ?
C45 C32 C33 123.6(10) . . ?
C45 C32 C31 117.7(11) . . ?
C33 C32 C31 118.7(10) . . ?
C32 C33 C34 123.4(10) . . ?
C32 C33 C38 119.2(11) . . ?
C34 C33 C38 117.3(11) . . ?
C35 C34 C33 120.2(12) . . ?
C34 C35 C36 122.7(14) . . ?
C37 C36 C35 118.6(13) . . ?
C36 C37 C38 122.1(12) . . ?
C37 C38 C39 122.4(12) . . ?
C37 C38 C33 119.0(12) . . ?
C39 C38 C33 118.7(12) . . ?
C38 C39 C40 121.2(11) . . ?
C41 C40 C39 123.1(11) . . ?
C41 C40 C45 117.5(13) . . ?
C39 C40 C45 119.4(11) . . ?
C40 C41 C42 123.1(13) . . ?
C43 C42 C41 116.3(15) . . ?
C44 C43 C42 124.8(17) . . ?
C43 C44 C45 120.0(13) . . ?
C32 C45 C44 123.8(11) . . ?
C32 C45 C40 117.9(12) . . ?
C44 C45 C40 118.2(12) . . ?
O7 C46 O8 127.7(9) . . ?
O7 C46 C47 116.2(8) . . ?
O8 C46 C47 116.0(8) . . ?
C60 C47 C48 122.6(9) . . ?
C60 C47 C46 118.9(9) . . ?
C48 C47 C46 118.3(9) . . ?
C47 C48 C49 123.5(9) . . ?
C47 C48 C53 117.8(11) . . ?
C49 C48 C53 118.6(11) . . ?
C50 C49 C48 121.4(12) . . ?
C49 C50 C51 121.3(15) . . ?
C52 C51 C50 119.4(14) . . ?
C51 C52 C53 122.4(14) . . ?
C54 C53 C52 125.1(13) . . ?
C54 C53 C48 118.1(11) . . ?
C52 C53 C48 116.8(14) . . ?
C55 C54 C53 123.2(12) . . ?
C54 C55 C56 121.5(14) . . ?
C54 C55 C60 121.0(13) . . ?
C56 C55 C60 117.4(14) . . ?
C57 C56 C55 122.6(16) . . ?
C56 C57 C58 119.5(16) . . ?
C59 C58 C57 120.6(16) . . ?
C58 C59 C60 119.6(13) . . ?
C47 C60 C59 122.6(10) . . ?
C47 C60 C55 117.2(11) . . ?
C59 C60 C55 120.2(11) . . ?
O10 C61 O9 129.7(8) . . ?
O10 C61 C62 123.0(9) . . ?
O9 C61 C62 106.4(7) . . ?
C63 C62 C75 118.5(9) . . ?
C63 C62 C61 126.2(10) . . ?
C75 C62 C61 114.9(10) . . ?
C64 C63 C68 120.0 . . ?
C64 C63 C62 118.5(8) . . ?
C68 C63 C62 121.4(8) . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 C69 121.5(10) . . ?
C63 C68 C69 118.5(10) . . ?
C70 C69 C68 121.0(11) . . ?
C71 C70 C75 120.0 . . ?
C71 C70 C69 119.2(11) . . ?
C75 C70 C69 120.8(11) . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C75 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 C62 120.5(8) . . ?
C70 C75 C62 119.4(8) . . ?
O12 C76 O11 125.6(8) . . ?
O12 C76 C77 115.3(8) . . ?
O11 C76 C77 119.0(8) . . ?
C90 C77 C78 122.3(9) . . ?
C90 C77 C76 118.6(9) . . ?
C78 C77 C76 119.0(9) . . ?
C77 C78 C79 123.7(9) . . ?
C77 C78 C83 118.8(11) . . ?
C79 C78 C83 117.4(10) . . ?
C80 C79 C78 122.6(11) . . ?
C79 C80 C81 119.2(13) . . ?
C82 C81 C80 119.3(12) . . ?
C81 C82 C83 123.6(12) . . ?
C84 C83 C82 123.8(11) . . ?
C84 C83 C78 118.5(11) . . ?
C82 C83 C78 117.7(12) . . ?
C83 C84 C85 122.7(10) . . ?
C84 C85 C90 118.8(11) . . ?
C84 C85 C86 123.7(11) . . ?
C90 C85 C86 117.4(12) . . ?
C87 C86 C85 122.4(13) . . ?
C86 C87 C88 120.2(14) . . ?
C89 C88 C87 120.9(14) . . ?
C88 C89 C90 120.0(12) . . ?
C77 C90 C89 122.2(9) . . ?
C77 C90 C85 118.7(10) . . ?
C89 C90 C85 118.9(10) . . ?
O13 C97 N4 126.6(11) . . ?
O26 C100 N5 127.5(19) . . ?
O27 C103 N6 127.6(13) . . ?
C92 N1 C91 109.4(9) . . ?
C92 N1 Cu5 110.4(7) . . ?
C91 N1 Cu5 120.9(7) . . ?
C95 N2 C96 110.1(8) . . ?
C95 N2 Cu7 115.6(7) . . ?
C96 N2 Cu7 117.3(6) . . ?
C93 N3 C94 113.0(9) . . ?
C93 N3 Cu10 113.8(7) . . ?
C94 N3 Cu10 109.6(6) . . ?
C97 N4 C98 117.7(12) . . ?
C97 N4 C99 125.0(11) . . ?
C98 N4 C99 117.1(11) . . ?
C100 N5 C101 122.4(16) . . ?
C100 N5 C102 120.7(16) . . ?
C101 N5 C102 115.1(15) . . ?
C103 N6 C104 120.6(13) . . ?
C103 N6 C105 121.0(13) . . ?
C104 N6 C105 118.5(12) . . ?
C106 N7 C107 113.8(10) . . ?
C109 N8 C108 119(2) . . ?

_refine_diff_density_max         1.810
_refine_diff_density_min         -2.449
_refine_diff_density_rms         0.167



####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2180594'
loop_
_audit_author_name
_audit_author_address
'Cu cluster'
;Dalian Nationalities University
China
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H56 Cu2 O12'
_chemical_formula_weight         1456.42

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                   11.2467(12)
_cell_length_b                   13.1263(15)
_cell_length_c                   23.491(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.018(2)
_cell_angle_gamma                90
_cell_volume                     3434.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3545
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.93

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.688
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24591
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7893
_reflns_number_gt                4582
_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'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0498P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7893
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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 0.48365(3) 0.09675(3) 0.49454(2) 0.03391(12) Uani 1 1 d . . . . .
O1 O 0.32631(17) 0.05870(15) 0.44902(8) 0.0404(5) Uani 1 1 d . . . . .
O2 O 0.35619(17) -0.10872(15) 0.45948(8) 0.0427(5) Uani 1 1 d . . . . .
O3 O 0.44784(18) -0.08348(16) 0.57698(8) 0.0453(5) Uani 1 1 d . . . . .
O4 O 0.41211(17) 0.08377(15) 0.56500(8) 0.0407(5) Uani 1 1 d . . . . .
O5 O 0.44162(17) 0.25513(15) 0.47986(8) 0.0413(5) Uani 1 1 d . . . . .
O6 O 0.29195(18) 0.24857(16) 0.40704(8) 0.0528(6) Uani 1 1 d . . . . .
H6B H 0.2933 0.1880 0.4157 0.079 Uiso 1 1 calc R U . . .
C1 C 0.2954(3) -0.0334(2) 0.43899(11) 0.0365(7) Uani 1 1 d . . . . .
C2 C 0.1811(3) -0.0540(2) 0.39932(12) 0.0394(7) Uani 1 1 d . . . . .
C3 C 0.0829(3) -0.0970(2) 0.42159(14) 0.0441(7) Uani 1 1 d . . . . .
C4 C 0.0811(3) -0.1129(3) 0.48131(15) 0.0575(9) Uani 1 1 d . . . . .
H4A H 0.1489 -0.0977 0.5073 0.069 Uiso 1 1 calc R U . . .
C5 C -0.0188(4) -0.1502(3) 0.50097(17) 0.0725(11) Uani 1 1 d . . . . .
H5A H -0.0187 -0.1591 0.5403 0.087 Uiso 1 1 calc R U . . .
C6 C -0.1223(3) -0.1756(3) 0.4624(2) 0.0832(13) Uani 1 1 d . . . . .
H6A H -0.1896 -0.2012 0.4765 0.100 Uiso 1 1 calc R U . . .
C7 C -0.1240(3) -0.1631(3) 0.4059(2) 0.0738(12) Uani 1 1 d . . . . .
H7A H -0.1925 -0.1810 0.3810 0.089 Uiso 1 1 calc R U . . .
C8 C -0.0227(3) -0.1228(3) 0.38298(17) 0.0565(9) Uani 1 1 d . . . . .
C9 C -0.0238(3) -0.1060(3) 0.32517(18) 0.0692(11) Uani 1 1 d . . . . .
H9A H -0.0911 -0.1261 0.3001 0.083 Uiso 1 1 calc R U . . .
C10 C 0.0700(3) -0.0605(3) 0.30239(15) 0.0592(9) Uani 1 1 d . . . . .
C11 C 0.0666(4) -0.0392(4) 0.24283(17) 0.0822(13) Uani 1 1 d . . . . .
H11A H -0.0012 -0.0573 0.2176 0.099 Uiso 1 1 calc R U . . .
C12 C 0.1567(5) 0.0055(4) 0.22237(17) 0.0916(15) Uani 1 1 d . . . . .
H12A H 0.1509 0.0189 0.1832 0.110 Uiso 1 1 calc R U . . .
C13 C 0.2629(4) 0.0334(4) 0.25960(17) 0.0845(13) Uani 1 1 d . . . . .
H13A H 0.3264 0.0640 0.2446 0.101 Uiso 1 1 calc R U . . .
C14 C 0.2714(3) 0.0154(3) 0.31645(14) 0.0595(10) Uani 1 1 d . . . . .
H14A H 0.3406 0.0346 0.3404 0.071 Uiso 1 1 calc R U . . .
C15 C 0.1767(3) -0.0323(3) 0.34042(13) 0.0481(8) Uani 1 1 d . . . . .
C16 C 0.4127(3) 0.0017(3) 0.59360(12) 0.0388(7) Uani 1 1 d . . . . .
C17 C 0.3716(3) 0.0075(2) 0.65183(12) 0.0427(8) Uani 1 1 d . . . . .
C18 C 0.4180(3) 0.0862(3) 0.68968(12) 0.0476(8) Uani 1 1 d . . . . .
C19 C 0.5030(3) 0.1600(3) 0.67791(14) 0.0598(10) Uani 1 1 d . . . . .
H19A H 0.5325 0.1579 0.6428 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5427(4) 0.2337(3) 0.71639(17) 0.0857(13) Uani 1 1 d . . . . .
H20A H 0.5986 0.2810 0.7071 0.103 Uiso 1 1 calc R U . . .
C21 C 0.5016(5) 0.2402(4) 0.76941(19) 0.1099(18) Uani 1 1 d . . . . .
H21A H 0.5286 0.2922 0.7948 0.132 Uiso 1 1 calc R U . . .
C22 C 0.4237(5) 0.1719(4) 0.78372(16) 0.0911(15) Uani 1 1 d . . . . .
H22A H 0.3978 0.1762 0.8196 0.109 Uiso 1 1 calc R U . . .
C23 C 0.3785(4) 0.0913(3) 0.74508(14) 0.0636(10) Uani 1 1 d . . . . .
C24 C 0.2992(4) 0.0200(4) 0.76008(15) 0.0762(13) Uani 1 1 d . . . . .
H24A H 0.2760 0.0236 0.7965 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2522(3) -0.0570(3) 0.72358(16) 0.0627(10) Uani 1 1 d . . . . .
C26 C 0.1673(4) -0.1278(4) 0.7392(2) 0.0919(15) Uani 1 1 d . . . . .
H26A H 0.1445 -0.1239 0.7757 0.110 Uiso 1 1 calc R U . . .
C27 C 0.1196(5) -0.1994(4) 0.7035(2) 0.1047(17) Uani 1 1 d . . . . .
H27A H 0.0629 -0.2439 0.7147 0.126 Uiso 1 1 calc R U . . .
C28 C 0.1548(4) -0.2083(3) 0.6478(2) 0.0958(15) Uani 1 1 d . . . . .
H28A H 0.1214 -0.2590 0.6229 0.115 Uiso 1 1 calc R U . . .
C29 C 0.2375(3) -0.1428(3) 0.63089(17) 0.0681(11) Uani 1 1 d . . . . .
H29A H 0.2602 -0.1500 0.5945 0.082 Uiso 1 1 calc R U . . .
C30 C 0.2897(3) -0.0639(3) 0.66738(13) 0.0494(8) Uani 1 1 d . . . . .
C31 C 0.3752(3) 0.2979(2) 0.44206(12) 0.0371(7) Uani 1 1 d . . . . .
C32 C 0.3807(3) 0.4092(2) 0.43106(11) 0.0355(7) Uani 1 1 d . . . . .
C33 C 0.2755(3) 0.4684(2) 0.42630(12) 0.0400(7) Uani 1 1 d . . . . .
C34 C 0.1594(3) 0.4305(3) 0.43218(15) 0.0575(9) Uani 1 1 d . . . . .
H34A H 0.1494 0.3612 0.4382 0.069 Uiso 1 1 calc R U . . .
C35 C 0.0631(4) 0.4929(3) 0.4293(2) 0.0819(13) Uani 1 1 d . . . . .
H35A H -0.0118 0.4658 0.4333 0.098 Uiso 1 1 calc R U . . .
C36 C 0.0747(4) 0.5985(3) 0.4202(2) 0.0912(15) Uani 1 1 d . . . . .
H36A H 0.0075 0.6404 0.4180 0.109 Uiso 1 1 calc R U . . .
C37 C 0.1812(4) 0.6382(3) 0.41492(17) 0.0728(11) Uani 1 1 d . . . . .
H37A H 0.1875 0.7080 0.4091 0.087 Uiso 1 1 calc R U . . .
C38 C 0.2861(3) 0.5762(2) 0.41787(13) 0.0489(8) Uani 1 1 d . . . . .
C39 C 0.3968(3) 0.6178(2) 0.41363(13) 0.0516(9) Uani 1 1 d . . . . .
H39A H 0.4021 0.6878 0.4082 0.062 Uiso 1 1 calc R U . . .
C40 C 0.5002(3) 0.5605(2) 0.41713(12) 0.0435(7) Uani 1 1 d . . . . .
C41 C 0.6143(3) 0.6053(3) 0.41281(14) 0.0571(9) Uani 1 1 d . . . . .
H41A H 0.6192 0.6751 0.4068 0.069 Uiso 1 1 calc R U . . .
C42 C 0.7140(3) 0.5491(3) 0.41724(16) 0.0683(11) Uani 1 1 d . . . . .
H42A H 0.7878 0.5797 0.4151 0.082 Uiso 1 1 calc R U . . .
C43 C 0.7067(3) 0.4433(3) 0.42523(18) 0.0755(12) Uani 1 1 d . . . . .
H43A H 0.7763 0.4045 0.4275 0.091 Uiso 1 1 calc R U . . .
C44 C 0.6024(3) 0.3970(3) 0.42973(14) 0.0555(9) Uani 1 1 d . . . . .
H44A H 0.6011 0.3267 0.4349 0.067 Uiso 1 1 calc R U . . .
C45 C 0.4936(3) 0.4528(2) 0.42676(11) 0.0371(7) Uani 1 1 d . . . . .


_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 1.9460(18) . ?
Cu1 O3 1.9514(19) 3_656 ?
Cu1 O2 1.9731(19) 3_656 ?
Cu1 O1 1.9991(19) . ?
Cu1 O5 2.149(2) . ?
Cu1 Cu1 2.5740(7) 3_656 ?
O1 C1 1.270(3) . ?
O2 C1 1.259(3) . ?
O2 Cu1 1.9731(19) 3_656 ?
O3 C16 1.266(3) . ?
O3 Cu1 1.9514(18) 3_656 ?
O4 C16 1.269(3) . ?
O5 C31 1.215(3) . ?
O6 C31 1.326(3) . ?
O6 H6B 0.8200 . ?
C1 C2 1.504(4) . ?
C2 C3 1.404(4) . ?
C2 C15 1.407(4) . ?
C3 C4 1.421(4) . ?
C3 C8 1.431(4) . ?
C4 C5 1.364(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.411(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.335(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.428(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.374(5) . ?
C9 C10 1.383(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.422(5) . ?
C10 C15 1.441(4) . ?
C11 C12 1.318(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.426(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.346(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.418(4) . ?
C14 H14A 0.9300 . ?
C16 C17 1.505(4) . ?
C17 C30 1.398(4) . ?
C17 C18 1.414(4) . ?
C18 C19 1.416(5) . ?
C18 C23 1.434(4) . ?
C19 C20 1.357(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.390(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.329(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.440(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.372(5) . ?
C24 C25 1.381(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.417(6) . ?
C25 C30 1.444(4) . ?
C26 C27 1.322(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.423(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.366(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.418(5) . ?
C29 H29A 0.9300 . ?
C31 C32 1.487(4) . ?
C32 C33 1.407(4) . ?
C32 C45 1.409(4) . ?
C33 C34 1.422(4) . ?
C33 C38 1.436(4) . ?
C34 C35 1.352(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.411(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.328(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.428(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.376(4) . ?
C39 C40 1.377(4) . ?
C39 H39A 0.9300 . ?
C40 C41 1.428(4) . ?
C40 C45 1.435(4) . ?
C41 C42 1.334(5) . ?
C41 H41A 0.9300 . ?
C42 C43 1.404(5) . ?
C42 H42A 0.9300 . ?
C43 C44 1.340(4) . ?
C43 H43A 0.9300 . ?
C44 C45 1.419(4) . ?
C44 H44A 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
O4 Cu1 O3 169.79(9) . 3_656 ?
O4 Cu1 O2 89.75(8) . 3_656 ?
O3 Cu1 O2 92.20(8) 3_656 3_656 ?
O4 Cu1 O1 89.59(8) . . ?
O3 Cu1 O1 86.76(8) 3_656 . ?
O2 Cu1 O1 170.10(8) 3_656 . ?
O4 Cu1 O5 96.51(8) . . ?
O3 Cu1 O5 93.02(8) 3_656 . ?
O2 Cu1 O5 100.04(8) 3_656 . ?
O1 Cu1 O5 89.85(8) . . ?
O4 Cu1 Cu1 84.21(6) . 3_656 ?
O3 Cu1 Cu1 85.96(6) 3_656 3_656 ?
O2 Cu1 Cu1 85.25(6) 3_656 3_656 ?
O1 Cu1 Cu1 84.85(6) . 3_656 ?
O5 Cu1 Cu1 174.65(6) . 3_656 ?
C1 O1 Cu1 122.40(19) . . ?
C1 O2 Cu1 123.52(19) . 3_656 ?
C16 O3 Cu1 121.49(18) . 3_656 ?
C16 O4 Cu1 123.54(18) . . ?
C31 O5 Cu1 131.53(19) . . ?
C31 O6 H6B 109.5 . . ?
O2 C1 O1 123.8(3) . . ?
O2 C1 C2 117.8(3) . . ?
O1 C1 C2 118.3(3) . . ?
C3 C2 C15 121.8(3) . . ?
C3 C2 C1 119.4(3) . . ?
C15 C2 C1 118.8(3) . . ?
C2 C3 C4 123.2(3) . . ?
C2 C3 C8 119.0(3) . . ?
C4 C3 C8 117.8(3) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7A 119.4 . . ?
C8 C7 H7A 119.4 . . ?
C9 C8 C7 122.3(4) . . ?
C9 C8 C3 118.7(3) . . ?
C7 C8 C3 118.9(3) . . ?
C8 C9 C10 123.3(3) . . ?
C8 C9 H9A 118.3 . . ?
C10 C9 H9A 118.3 . . ?
C9 C10 C11 123.3(4) . . ?
C9 C10 C15 119.1(3) . . ?
C11 C10 C15 117.7(4) . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C2 C15 C14 123.7(3) . . ?
C2 C15 C10 118.0(3) . . ?
C14 C15 C10 118.3(3) . . ?
O3 C16 O4 124.4(2) . . ?
O3 C16 C17 118.3(3) . . ?
O4 C16 C17 117.3(3) . . ?
C30 C17 C18 121.6(3) . . ?
C30 C17 C16 120.0(3) . . ?
C18 C17 C16 118.4(3) . . ?
C19 C18 C17 125.2(3) . . ?
C19 C18 C23 116.7(3) . . ?
C17 C18 C23 118.1(3) . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C19 C20 C21 121.4(5) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 121.6(4) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C24 C23 C18 119.7(4) . . ?
C24 C23 C22 121.6(4) . . ?
C18 C23 C22 118.7(4) . . ?
C25 C24 C23 123.0(3) . . ?
C25 C24 H24A 118.5 . . ?
C23 C24 H24A 118.5 . . ?
C24 C25 C26 122.2(4) . . ?
C24 C25 C30 118.6(3) . . ?
C26 C25 C30 119.3(4) . . ?
C27 C26 C25 122.1(4) . . ?
C27 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 121.7(4) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C17 C30 C29 124.3(3) . . ?
C17 C30 C25 119.0(3) . . ?
C29 C30 C25 116.7(3) . . ?
O5 C31 O6 122.5(3) . . ?
O5 C31 C32 123.0(3) . . ?
O6 C31 C32 114.5(2) . . ?
C33 C32 C45 121.8(3) . . ?
C33 C32 C31 120.1(3) . . ?
C45 C32 C31 118.1(2) . . ?
C32 C33 C34 125.0(3) . . ?
C32 C33 C38 118.0(3) . . ?
C34 C33 C38 116.9(3) . . ?
C35 C34 C33 121.6(3) . . ?
C35 C34 H34A 119.2 . . ?
C33 C34 H34A 119.2 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 121.4(4) . . ?
C36 C37 H37A 119.3 . . ?
C38 C37 H37A 119.3 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 C33 119.7(3) . . ?
C37 C38 C33 119.0(3) . . ?
C40 C39 C38 122.9(3) . . ?
C40 C39 H39A 118.6 . . ?
C38 C39 H39A 118.6 . . ?
C39 C40 C41 122.0(3) . . ?
C39 C40 C45 119.1(3) . . ?
C41 C40 C45 118.9(3) . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41A 119.3 . . ?
C40 C41 H41A 119.3 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 121.8(3) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C43 C44 C45 121.3(3) . . ?
C43 C44 H44A 119.3 . . ?
C45 C44 H44A 119.3 . . ?
C32 C45 C44 124.5(3) . . ?
C32 C45 C40 118.6(3) . . ?
C44 C45 C40 117.0(3) . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.060



