# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_sb
_database_code_depnum_ccdc_archive 'CCDC 1583032'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/5
_shelx_SHELXL_version_number     2016/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C218.21 Cu24 O142.50), 3.03(C8), 3(O) '
_chemical_formula_sum            'C76.96 H55.54 Cu8 O49'
_chemical_formula_weight         2272.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0015 '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'
Cu Cu 0.3292 1.2013 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0099 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

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

_cell_length_a                   34.773(4)
_cell_length_b                   34.773(4)
_cell_length_c                   34.773(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     42046(15)
_cell_formula_units_Z            12
_cell_measurement_temperature    100
_cell_measurement_reflns_used    74138
_cell_measurement_theta_min      1.269
_cell_measurement_theta_max      24.987

_exptl_crystal_description       block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_F_000             13696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.108
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4703
_exptl_absorpt_correction_T_max  0.4937
_exptl_absorpt_process_details   'Aimless (Evans, Murshudov, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.68881
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Rayonix MX300HE CCD area detector'
_diffrn_measurement_method       'κ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27081
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.269
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_full        24.987
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             27081
_reflns_number_gt                12464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'MxDC, (Fodje, 2012)'
_computing_cell_refinement       'MOSFLM (Leslie, 2011)'
_computing_data_reduction        'MOSFLM (Leslie, 2011)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ShelXle (Hubschle, 2011)'
_computing_publication_material  'LinXTL v. 5.8.4 (Spasyuk, 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         27081
_refine_ls_number_parameters     1478
_refine_ls_number_restraints     3591
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.1030
_refine_ls_wR_factor_ref         0.2599
_refine_ls_wR_factor_gt          0.2345
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.144
_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
Cu1 Cu 0.49393(8) 0.26245(7) 0.91334(8) 0.0758(8) Uani 1 1 d D . . . .
Cu2 Cu 0.55731(7) 0.26137(7) 0.87385(7) 0.0673(8) Uani 1 1 d D . . . .
Cu3 Cu 0.57037(7) 0.12411(8) 0.68834(8) 0.0762(8) Uani 1 1 d D . . . .
Cu4 Cu 0.51107(8) 0.08163(8) 0.66767(8) 0.0737(8) Uani 1 1 d D . . . .
Cu5 Cu 0.62424(8) 0.31177(8) 0.57097(8) 0.0766(8) Uani 1 1 d D . . . .
Cu6 Cu 0.58323(8) 0.33237(7) 0.51209(7) 0.0675(8) Uani 1 1 d D . . . .
Cu7 Cu 0.76105(8) 0.12639(9) 0.55656(9) 0.0874(9) Uani 1 1 d D . . . .
Cu8 Cu 0.76089(8) 0.08688(9) 0.49310(8) 0.0784(8) Uani 1 1 d D . . . .
O1W O 0.5824(7) -0.0591(7) 0.9168(7) 0.160(9) Uani 0.76(2) 1 d D U P . .
O1Q O 0.5462(14) -0.037(2) 0.924(2) 0.163(11) Uani 0.24(2) 1 d D U P . .
O2A O 0.6172(5) 0.2540(12) 0.8509(12) 0.086(7) Uani 0.40(3) 1 d D U P A 1
O2B O 0.6057(6) 0.2709(7) 0.8320(7) 0.088(6) Uani 0.60(3) 1 d D U P A 2
O1A O 0.4487(6) 0.2534(8) 0.9584(6) 0.060(6) Uani 0.493(18) 1 d D U P B 1
O3A O 0.6247(6) 0.1508(10) 0.7109(11) 0.102(8) Uani 0.493(18) 1 d D U P B 1
O4A O 0.4594(5) 0.0504(7) 0.6452(7) 0.054(5) Uani 0.493(18) 1 d D U P B 1
O5A O 0.6734(7) 0.2993(9) 0.6111(8) 0.100(7) Uani 0.493(18) 1 d D U P B 1
O6A O 0.5509(6) 0.3442(7) 0.4577(4) 0.038(5) Uani 0.493(18) 1 d D U P B 1
O7A O 0.7557(9) 0.1703(7) 0.6037(7) 0.089(7) Uani 0.493(18) 1 d D U P B 1
O8A O 0.7645(7) 0.0521(9) 0.4469(8) 0.065(6) Uani 0.493(18) 1 d . U P B 1
O1B O 0.4358(4) 0.2551(8) 0.9402(7) 0.058(6) Uani 0.507(18) 1 d D U P B 2
O3B O 0.6129(8) 0.1667(8) 0.7121(11) 0.102(8) Uani 0.507(18) 1 d D U P B 2
O4B O 0.4644(5) 0.0377(5) 0.6592(7) 0.051(5) Uani 0.507(18) 1 d D U P B 2
O5B O 0.6528(9) 0.2991(9) 0.6275(5) 0.095(7) Uani 0.507(18) 1 d D U P B 2
O6B O 0.5401(5) 0.3528(6) 0.4688(5) 0.032(4) Uani 0.507(18) 1 d D U P B 2
O7B O 0.7709(8) 0.1535(8) 0.6145(5) 0.086(6) Uani 0.507(18) 1 d D U P B 2
O8B O 0.7472(9) 0.0468(8) 0.4443(7) 0.077(6) Uani 0.507(18) 1 d D U P B 2
C1_1 C 0.4983(5) 0.1430(4) 0.7259(4) 0.085(3) Uani 1 1 d D U . . .
C2_1 C 0.4761(5) 0.1599(3) 0.7571(3) 0.092(3) Uani 1 1 d D U . . .
C3_1 C 0.4372(6) 0.1516(4) 0.7615(5) 0.108(3) Uani 1 1 d D U . . .
H3_1 H 0.424939 0.134611 0.744001 0.129 Uiso 1 1 calc R U . . .
C4_1 C 0.4172(5) 0.1671(5) 0.7900(6) 0.118(4) Uani 1 1 d D U . . .
C5_1 C 0.4332(6) 0.1916(4) 0.8160(5) 0.112(3) Uani 1 1 d D U . . .
H5_1 H 0.418387 0.202456 0.836250 0.134 Uiso 1 1 calc R U . . .
C6_1 C 0.4735(6) 0.2005(3) 0.8117(4) 0.098(3) Uani 1 1 d D U . . .
C7_1 C 0.4962(6) 0.1852(4) 0.7824(5) 0.089(3) Uani 1 1 d D U . . .
H7_1 H 0.522766 0.191019 0.779589 0.106 Uiso 1 1 calc R U . . .
C8_1 C 0.4905(6) 0.2266(4) 0.8394(5) 0.089(3) Uani 1 1 d D U . . .
O1_1 O 0.5335(4) 0.1470(4) 0.7255(4) 0.085(3) Uani 1 1 d D U . . .
O2_1 O 0.4855(4) 0.1116(4) 0.7064(4) 0.085(3) Uani 1 1 d D U . . .
O3_1 O 0.5256(4) 0.2336(4) 0.8356(4) 0.086(3) Uani 1 1 d D U . . .
O4_1 O 0.4716(4) 0.2379(4) 0.8663(4) 0.085(3) Uani 1 1 d D U . . .
O5_1 O 0.3774(5) 0.1568(5) 0.7921(6) 0.170(5) Uani 1 1 d D U . . .
H5A_1 H 0.375210 0.135128 0.802639 0.255 Uiso 1 1 calc R U . . .
C1_2 C 0.6737(4) 0.3655(3) 0.9949(5) 0.076(3) Uani 1 1 d D U . . .
C2_2 C 0.6343(4) 0.3538(2) 1.0028(4) 0.081(3) Uani 1 1 d D U . . .
C3_2 C 0.6163(5) 0.3620(3) 1.0377(5) 0.089(3) Uani 1 1 d D U . . .
H3_2 H 0.628909 0.375514 1.057846 0.107 Uiso 1 1 calc R U . . .
C4_2 C 0.5787(5) 0.3489(3) 1.0411(4) 0.097(3) Uani 1 1 d D U . . .
C5_2 C 0.5589(6) 0.3290(4) 1.0128(5) 0.087(3) Uani 1 1 d D U . . .
H5_2 H 0.533154 0.321107 1.017488 0.104 Uiso 1 1 calc R U . . .
C6_2 C 0.5754(5) 0.3205(3) 0.9786(5) 0.079(3) Uani 1 1 d D U . . .
C7_2 C 0.6157(5) 0.3334(3) 0.9724(5) 0.080(3) Uani 1 1 d D U . . .
H7_2 H 0.628645 0.328203 0.948979 0.095 Uiso 1 1 calc R U . . .
C8_2 C 0.5587(5) 0.3001(4) 0.9464(5) 0.077(3) Uani 1 1 d D U . . .
O1_2 O 0.6894(4) 0.3890(4) 1.0194(4) 0.076(3) Uani 1 1 d D U . . .
O2_2 O 0.6895(4) 0.3577(4) 0.9636(4) 0.070(3) Uani 1 1 d D U . . .
O3_2 O 0.5753(4) 0.2891(4) 0.9174(4) 0.074(3) Uani 1 1 d D U . . .
O4_2 O 0.5237(4) 0.2913(4) 0.9532(4) 0.079(3) Uani 1 1 d D U . . .
O5_2 O 0.5633(4) 0.3588(4) 1.0778(4) 0.113(4) Uani 1 1 d D U . . .
C9_2 C 0.5362(6) 0.3308(8) 1.0982(7) 0.128(8) Uani 0.400(9) 1 d D U P . .
H9A_2 H 0.512093 0.344534 1.104639 0.154 Uiso 0.400(9) 1 calc R U P . .
H9B_2 H 0.529651 0.309743 1.080286 0.154 Uiso 0.400(9) 1 calc R U P . .
C10_2 C 0.5526(12) 0.3135(7) 1.1348(6) 0.132(8) Uani 0.400(9) 1 d D U P . .
H10A_2 H 0.580150 0.320600 1.136491 0.158 Uiso 0.400(9) 1 calc R U P . .
H10B_2 H 0.539379 0.325363 1.157039 0.158 Uiso 0.400(9) 1 calc R U P . .
C11_2 C 0.5493(10) 0.2702(8) 1.1382(15) 0.136(8) Uani 0.400(9) 1 d D U P . .
H11A_2 H 0.536672 0.260273 1.114766 0.163 Uiso 0.400(9) 1 calc R U P . .
H11B_2 H 0.532327 0.264250 1.160298 0.163 Uiso 0.400(9) 1 calc R U P . .
C12_2 C 0.5870(11) 0.2490(9) 1.1437(15) 0.141(8) Uani 0.400(9) 1 d D U P . .
H12A_2 H 0.606730 0.267638 1.152307 0.169 Uiso 0.400(9) 1 calc R U P . .
H12B_2 H 0.595338 0.238744 1.118479 0.169 Uiso 0.400(9) 1 calc R U P . .
C13_2 C 0.5857(15) 0.2160(10) 1.1723(10) 0.146(9) Uani 0.400(9) 1 d D U P . .
H13A_2 H 0.606493 0.219757 1.191388 0.175 Uiso 0.400(9) 1 calc R U P . .
H13B_2 H 0.560924 0.217176 1.186310 0.175 Uiso 0.400(9) 1 calc R U P . .
C14_2 C 0.5899(12) 0.1763(8) 1.1549(14) 0.151(9) Uani 0.400(9) 1 d D U P . .
H14A_2 H 0.598291 0.179099 1.127827 0.181 Uiso 0.400(9) 1 calc R U P . .
H14B_2 H 0.564305 0.163758 1.154629 0.181 Uiso 0.400(9) 1 calc R U P . .
C15_2 C 0.6180(17) 0.1499(12) 1.1754(12) 0.153(10) Uani 0.400(9) 1 d D U P . .
H15A_2 H 0.603414 0.133466 1.193545 0.184 Uiso 0.400(9) 1 calc R U P . .
H15B_2 H 0.635861 0.165860 1.190755 0.184 Uiso 0.400(9) 1 calc R U P . .
C16_2 C 0.6415(16) 0.1241(15) 1.1491(17) 0.158(11) Uani 0.400(9) 1 d D U P . .
H16A_2 H 0.658767 0.108093 1.164544 0.237 Uiso 0.400(9) 1 calc R U P . .
H16B_2 H 0.624147 0.107529 1.134226 0.237 Uiso 0.400(9) 1 calc R U P . .
H16C_2 H 0.656656 0.139985 1.131431 0.237 Uiso 0.400(9) 1 calc R U P . .
C1_3 C 0.6303(3) 0.0858(4) 0.9303(4) 0.089(3) Uani 1 1 d D U . . .
C2_3 C 0.5980(3) 0.1078(3) 0.9452(3) 0.089(3) Uani 1 1 d D U . . .
C3_3 C 0.5782(5) 0.0940(5) 0.9752(5) 0.095(3) Uani 1 1 d D U . . .
H3_3 H 0.584636 0.070185 0.986987 0.113 Uiso 1 1 calc R U . . .
C4_3 C 0.5468(4) 0.1169(5) 0.9886(4) 0.099(3) Uani 1 1 d D U . . .
C5_3 C 0.5382(5) 0.1498(5) 0.9719(5) 0.095(3) Uani 1 1 d D U . . .
H5_3 H 0.517124 0.164350 0.981538 0.114 Uiso 1 1 calc R U . . .
C6_3 C 0.5574(5) 0.1632(4) 0.9428(5) 0.088(3) Uani 1 1 d D U . . .
C7_3 C 0.5898(5) 0.1422(5) 0.9270(5) 0.086(3) Uani 1 1 d D U . . .
H7_3 H 0.604313 0.151458 0.905808 0.103 Uiso 1 1 calc R U . . .
C8_3 C 0.5488(6) 0.1995(5) 0.9236(5) 0.087(3) Uani 1 1 d D U . . .
O1_3 O 0.6295(4) 0.0485(4) 0.9376(4) 0.087(3) Uani 1 1 d D U . . .
O2_3 O 0.6493(4) 0.0971(4) 0.9026(4) 0.090(3) Uani 1 1 d D U . . .
O3_3 O 0.5690(4) 0.2141(4) 0.8988(4) 0.084(3) Uani 1 1 d D U . . .
O4_3 O 0.5140(4) 0.2141(4) 0.9337(4) 0.093(3) Uani 1 1 d D U . . .
O5_3 O 0.5243(4) 0.1038(5) 1.0205(4) 0.132(5) Uani 1 1 d D U . . .
H5A_3 H 0.501926 0.112647 1.018711 0.198 Uiso 1 1 calc R U . . .
C1_4 C 0.6275(3) 0.0227(4) 0.8471(3) 0.068(3) Uani 1 1 d D U . . .
C2_4 C 0.5990(2) 0.0113(3) 0.8187(3) 0.068(3) Uani 1 1 d D U . . .
C3_4 C 0.5796(4) -0.0240(5) 0.8221(5) 0.076(3) Uani 1 1 d D U . . .
H3_4 H 0.584362 -0.041197 0.842817 0.091 Uiso 1 1 calc R U . . .
C4_4 C 0.5521(4) -0.0325(4) 0.7927(5) 0.083(3) Uani 1 1 d D U . . .
C5_4 C 0.5455(4) -0.0073(5) 0.7630(5) 0.072(3) Uani 1 1 d D U . . .
H5_4 H 0.527140 -0.013610 0.743848 0.086 Uiso 1 1 calc R U . . .
C6_4 C 0.5647(4) 0.0261(5) 0.7607(4) 0.066(3) Uani 1 1 d D U . . .
C7_4 C 0.5918(4) 0.0383(5) 0.7866(4) 0.065(3) Uani 1 1 d D U . . .
H7_4 H 0.604802 0.062214 0.784089 0.079 Uiso 1 1 calc R U . . .
C8_4 C 0.5570(4) 0.0522(5) 0.7288(4) 0.063(2) Uani 1 1 d D U . . .
O1_4 O 0.6300(3) 0.0018(4) 0.8781(4) 0.067(3) Uani 1 1 d D U . . .
O2_4 O 0.6497(3) 0.0534(4) 0.8425(4) 0.070(3) Uani 1 1 d D U . . .
O3_4 O 0.5792(3) 0.0803(3) 0.7249(3) 0.057(2) Uani 1 1 d D U . . .
O4_4 O 0.5267(3) 0.0488(4) 0.7062(3) 0.064(3) Uani 1 1 d D U . . .
O5_4 O 0.5309(4) -0.0677(4) 0.7936(4) 0.106(3) Uani 1 1 d D U . . .
C9_4 C 0.5498(12) -0.1047(5) 0.8069(18) 0.112(11) Uani 0.149(11) 1 d D U P . .
H9A_4 H 0.547507 -0.106417 0.835260 0.135 Uiso 0.149(11) 1 calc R U P . .
H9B_4 H 0.577510 -0.103603 0.800577 0.135 Uiso 0.149(11) 1 calc R U P . .
C10_4 C 0.5329(13) -0.1411(4) 0.7894(19) 0.114(11) Uani 0.149(11) 1 d D U P . .
H10A_4 H 0.516661 -0.153920 0.808919 0.137 Uiso 0.149(11) 1 calc R U P . .
H10B_4 H 0.515964 -0.133663 0.767693 0.137 Uiso 0.149(11) 1 calc R U P . .
C11_4 C 0.562(2) -0.1697(15) 0.7748(18) 0.116(11) Uani 0.149(11) 1 d D U P . .
H11A_4 H 0.556757 -0.195213 0.786120 0.140 Uiso 0.149(11) 1 calc R U P . .
H11B_4 H 0.588162 -0.161754 0.784072 0.140 Uiso 0.149(11) 1 calc R U P . .
C12_4 C 0.5640(19) -0.174(3) 0.7313(19) 0.118(12) Uani 0.149(11) 1 d D U P . .
H12A_4 H 0.551312 -0.198288 0.724055 0.141 Uiso 0.149(11) 1 calc R U P . .
H12B_4 H 0.549119 -0.152623 0.719622 0.141 Uiso 0.149(11) 1 calc R U P . .
C13_4 C 0.604(3) -0.174(2) 0.714(3) 0.120(12) Uani 0.149(11) 1 d D U P . .
H13A_4 H 0.622118 -0.162444 0.733470 0.143 Uiso 0.149(11) 1 calc R U P . .
H13B_4 H 0.604354 -0.156495 0.691535 0.143 Uiso 0.149(11) 1 calc R U P . .
C14_4 C 0.619(2) -0.213(2) 0.702(2) 0.122(12) Uani 0.149(11) 1 d D U P . .
H14A_4 H 0.597375 -0.230479 0.699119 0.146 Uiso 0.149(11) 1 calc R U P . .
H14B_4 H 0.635710 -0.223029 0.723310 0.146 Uiso 0.149(11) 1 calc R U P . .
C15_4 C 0.643(2) -0.213(2) 0.6653(16) 0.123(13) Uani 0.149(11) 1 d D U P . .
H15A_4 H 0.628227 -0.226997 0.645399 0.148 Uiso 0.149(11) 1 calc R U P . .
H15B_4 H 0.645650 -0.185929 0.656371 0.148 Uiso 0.149(11) 1 calc R U P . .
C16_4 C 0.6826(18) -0.2306(18) 0.669(2) 0.126(15) Uani 0.149(11) 1 d D U P . .
H16A_4 H 0.695631 -0.229511 0.643952 0.189 Uiso 0.149(11) 1 calc R U P . .
H16B_4 H 0.697568 -0.216363 0.688014 0.189 Uiso 0.149(11) 1 calc R U P . .
H16C_4 H 0.680114 -0.257505 0.677022 0.189 Uiso 0.149(11) 1 calc R U P . .
C1_5 C 0.5186(6) 0.1530(4) 0.6285(3) 0.096(3) Uani 1 1 d D U . . .
C2_5 C 0.5100(4) 0.1822(3) 0.6002(3) 0.097(3) Uani 1 1 d D U . . .
C3_5 C 0.4775(6) 0.1806(6) 0.5826(5) 0.106(4) Uani 1 1 d D U . . .
H3_5 H 0.459670 0.160600 0.588121 0.127 Uiso 1 1 calc R U . . .
C4_5 C 0.4694(4) 0.2071(5) 0.5567(4) 0.112(3) Uani 1 1 d D U . . .
C5_5 C 0.4917(6) 0.2367(6) 0.5461(5) 0.104(4) Uani 1 1 d D U . . .
H5_5 H 0.483586 0.254582 0.527046 0.125 Uiso 1 1 calc R U . . .
C6_5 C 0.5281(6) 0.2402(5) 0.5646(5) 0.096(3) Uani 1 1 d D U . . .
C7_5 C 0.5338(6) 0.2096(5) 0.5923(5) 0.094(3) Uani 1 1 d D U . . .
H7_5 H 0.557425 0.209738 0.605977 0.113 Uiso 1 1 calc R U . . .
C8_5 C 0.5567(6) 0.2699(6) 0.5576(6) 0.093(3) Uani 1 1 d D U . . .
O1_5 O 0.4999(4) 0.1243(5) 0.6316(4) 0.094(3) Uani 1 1 d D U . . .
O2_5 O 0.5489(5) 0.1582(5) 0.6455(4) 0.098(3) Uani 1 1 d D U . . .
O3_5 O 0.5873(4) 0.2735(4) 0.5772(4) 0.093(3) Uani 1 1 d D U . . .
O4_5 O 0.5461(4) 0.2912(4) 0.5286(4) 0.092(3) Uani 1 1 d D U . . .
O5_5 O 0.4325(4) 0.2006(4) 0.5404(4) 0.124(4) Uani 1 1 d D U . . .
C9_5 C 0.4158(6) 0.2279(7) 0.5108(7) 0.130(8) Uani 0.563(11) 1 d D U P . .
H9A_5 H 0.432534 0.227772 0.487733 0.156 Uiso 0.563(11) 1 calc R U P . .
H9B_5 H 0.415992 0.254274 0.521455 0.156 Uiso 0.563(11) 1 calc R U P . .
C10_5 C 0.3748(6) 0.2179(9) 0.4985(7) 0.138(7) Uani 0.563(11) 1 d D U P . .
H10A_5 H 0.370496 0.227549 0.472061 0.166 Uiso 0.563(11) 1 calc R U P . .
H10B_5 H 0.372017 0.189570 0.497929 0.166 Uiso 0.563(11) 1 calc R U P . .
C11_5 C 0.3440(6) 0.2346(8) 0.5248(12) 0.152(8) Uani 0.563(11) 1 d D U P . .
H11A_5 H 0.321751 0.242607 0.508978 0.182 Uiso 0.563(11) 1 calc R U P . .
H11B_5 H 0.335060 0.214193 0.542560 0.182 Uiso 0.563(11) 1 calc R U P . .
C12_5 C 0.3574(7) 0.2688(10) 0.5484(9) 0.165(8) Uani 0.563(11) 1 d D U P . .
H12A_5 H 0.379237 0.281064 0.534996 0.198 Uiso 0.563(11) 1 calc R U P . .
H12B_5 H 0.366948 0.259262 0.573511 0.198 Uiso 0.563(11) 1 calc R U P . .
C13_5 C 0.3267(12) 0.2991(8) 0.5558(9) 0.176(8) Uani 0.563(11) 1 d D U P . .
H13A_5 H 0.309670 0.300863 0.533072 0.211 Uiso 0.563(11) 1 calc R U P . .
H13B_5 H 0.339295 0.324430 0.559209 0.211 Uiso 0.563(11) 1 calc R U P . .
C14_5 C 0.3022(12) 0.2905(9) 0.5914(12) 0.182(9) Uani 0.563(11) 1 d D U P . .
H14A_5 H 0.306087 0.311167 0.610577 0.219 Uiso 0.563(11) 1 calc R U P . .
H14B_5 H 0.274697 0.290624 0.583960 0.219 Uiso 0.563(11) 1 calc R U P . .
C15_5 C 0.3118(11) 0.2519(12) 0.6099(12) 0.187(9) Uani 0.563(11) 1 d D U P . .
H15A_5 H 0.314071 0.232284 0.589369 0.224 Uiso 0.563(11) 1 calc R U P . .
H15B_5 H 0.337125 0.253960 0.622670 0.224 Uiso 0.563(11) 1 calc R U P . .
C16_5 C 0.2825(13) 0.2380(13) 0.6392(13) 0.196(11) Uani 0.563(11) 1 d D U P . .
H16A_5 H 0.290810 0.213117 0.649633 0.294 Uiso 0.563(11) 1 calc R U P . .
H16B_5 H 0.280528 0.256737 0.660100 0.294 Uiso 0.563(11) 1 calc R U P . .
H16C_5 H 0.257433 0.235021 0.626738 0.294 Uiso 0.563(11) 1 calc R U P . .
C1_6 C 0.7241(3) 0.1603(4) 0.4923(7) 0.104(3) Uani 1 1 d D U . . .
C2_6 C 0.7030(2) 0.1909(3) 0.4730(6) 0.107(3) Uani 1 1 d D U . . .
C3_6 C 0.7028(4) 0.1959(5) 0.4335(6) 0.117(4) Uani 1 1 d D U . . .
H3_6 H 0.716987 0.178975 0.417493 0.140 Uiso 1 1 calc R U . . .
C4_6 C 0.6810(5) 0.2271(5) 0.4168(5) 0.122(4) Uani 1 1 d D U . . .
C5_6 C 0.6598(4) 0.2525(5) 0.4395(6) 0.113(4) Uani 1 1 d D U . . .
H5_6 H 0.645501 0.273020 0.428472 0.135 Uiso 1 1 calc R U . . .
C6_6 C 0.6608(4) 0.2463(4) 0.4791(6) 0.098(3) Uani 1 1 d D U . . .
C7_6 C 0.6815(4) 0.2168(5) 0.4953(6) 0.099(3) Uani 1 1 d D U . . .
H7_6 H 0.681225 0.213804 0.522476 0.119 Uiso 1 1 calc R U . . .
C8_6 C 0.6392(4) 0.2721(5) 0.5042(6) 0.084(3) Uani 1 1 d D U . . .
O1_6 O 0.7330(5) 0.1288(5) 0.4724(5) 0.107(4) Uani 1 1 d D U . . .
O2_6 O 0.7326(5) 0.1637(5) 0.5301(5) 0.101(3) Uani 1 1 d D U . . .
O3_6 O 0.6507(4) 0.2769(4) 0.5384(4) 0.078(3) Uani 1 1 d D U . . .
O4_6 O 0.6159(4) 0.2929(4) 0.4841(4) 0.084(3) Uani 1 1 d D U . . .
O5_6 O 0.6828(5) 0.2297(5) 0.3757(4) 0.159(5) Uani 1 1 d D U . . .
H5A_6 H 0.678185 0.208077 0.366015 0.238 Uiso 1 1 calc R U . . .
C1_7 C 0.5824(5) 0.0711(4) 0.6284(4) 0.093(3) Uani 1 1 d D U . . .
C2_7 C 0.6024(4) 0.0579(3) 0.5941(3) 0.097(3) Uani 1 1 d D U . . .
C3_7 C 0.5885(6) 0.0307(4) 0.5681(5) 0.106(4) Uani 1 1 d D U . . .
H3_7 H 0.563952 0.020246 0.574041 0.127 Uiso 1 1 calc R U . . .
C4_7 C 0.6058(6) 0.0165(4) 0.5345(5) 0.110(4) Uani 1 1 d D U . . .
C5_7 C 0.6435(5) 0.0338(5) 0.5272(6) 0.104(3) Uani 1 1 d D U . . .
H5_7 H 0.657502 0.026040 0.505103 0.125 Uiso 1 1 calc R U . . .
C6_7 C 0.6597(5) 0.0617(5) 0.5522(6) 0.096(3) Uani 1 1 d D U . . .
C7_7 C 0.6389(5) 0.0725(4) 0.5841(5) 0.095(3) Uani 1 1 d D U . . .
H7_7 H 0.650023 0.091205 0.600649 0.114 Uiso 1 1 calc R U . . .
C8_7 C 0.6971(5) 0.0783(5) 0.5443(6) 0.091(3) Uani 1 1 d D U . . .
O1_7 O 0.6002(4) 0.0950(5) 0.6495(4) 0.094(3) Uani 1 1 d D U . . .
O2_7 O 0.5490(5) 0.0571(4) 0.6335(4) 0.092(3) Uani 1 1 d D U . . .
O3_7 O 0.7122(4) 0.1011(5) 0.5691(4) 0.089(3) Uani 1 1 d D U . . .
O4_7 O 0.7133(4) 0.0686(4) 0.5135(5) 0.091(3) Uani 1 1 d D U . . .
O5_7 O 0.5900(5) -0.0117(4) 0.5087(5) 0.134(5) Uani 1 1 d D U . . .
H5A_7 H 0.570972 -0.022321 0.519102 0.201 Uiso 1 1 calc R U . . .
C1_8 C 0.8664(3) 0.0045(5) 0.6735(5) 0.101(3) Uani 1 1 d D U . . .
C2_8 C 0.8526(2) 0.0030(4) 0.6341(4) 0.102(3) Uani 1 1 d D U . . .
C3_8 C 0.8644(4) -0.0298(6) 0.6143(6) 0.110(4) Uani 1 1 d D U . . .
H3_8 H 0.879871 -0.048726 0.626445 0.132 Uiso 1 1 calc R U . . .
C4_8 C 0.8533(4) -0.0340(4) 0.5777(6) 0.118(3) Uani 1 1 d D U . . .
C5_8 C 0.8310(4) -0.0085(6) 0.5574(7) 0.106(4) Uani 1 1 d D U . . .
H5_8 H 0.823677 -0.012479 0.531368 0.127 Uiso 1 1 calc R U . . .
C6_8 C 0.8200(4) 0.0242(5) 0.5788(6) 0.096(3) Uani 1 1 d D U . . .
C7_8 C 0.8308(4) 0.0289(6) 0.6156(6) 0.097(3) Uani 1 1 d D U . . .
H7_8 H 0.822628 0.051324 0.628968 0.116 Uiso 1 1 calc R U . . .
C8_8 C 0.7965(5) 0.0504(6) 0.5565(6) 0.091(3) Uani 1 1 d D U . . .
O1_8 O 0.8512(4) 0.0357(5) 0.6902(4) 0.098(4) Uani 1 1 d D U . . .
O2_8 O 0.8917(5) -0.0136(5) 0.6871(5) 0.101(4) Uani 1 1 d D U . . .
O3_8 O 0.7886(4) 0.0804(4) 0.5791(4) 0.089(3) Uani 1 1 d D U . . .
O4_8 O 0.7875(4) 0.0490(4) 0.5209(5) 0.090(3) Uani 1 1 d D U . . .
O5_8 O 0.8646(4) -0.0673(4) 0.5558(5) 0.137(4) Uani 1 1 d D U . . .
C9_8 C 0.8348(8) -0.0859(6) 0.5293(7) 0.122(8) Uani 0.508(11) 1 d D U P . .
H9A_8 H 0.808859 -0.077312 0.537341 0.146 Uiso 0.508(11) 1 calc R U P . .
H9B_8 H 0.839122 -0.076620 0.502780 0.146 Uiso 0.508(11) 1 calc R U P . .
C10_8 C 0.8355(7) -0.1295(6) 0.5291(9) 0.130(7) Uani 0.508(11) 1 d D U P . .
H10A_8 H 0.862388 -0.138126 0.532984 0.156 Uiso 0.508(11) 1 calc R U P . .
H10B_8 H 0.827211 -0.138578 0.503450 0.156 Uiso 0.508(11) 1 calc R U P . .
C11_8 C 0.8103(7) -0.1484(10) 0.5595(9) 0.137(7) Uani 0.508(11) 1 d D U P . .
H11A_8 H 0.821624 -0.173649 0.566255 0.165 Uiso 0.508(11) 1 calc R U P . .
H11B_8 H 0.810589 -0.132270 0.582896 0.165 Uiso 0.508(11) 1 calc R U P . .
C12_8 C 0.7688(6) -0.1546(12) 0.5472(8) 0.143(8) Uani 0.508(11) 1 d D U P . .
H12A_8 H 0.758418 -0.129838 0.537716 0.172 Uiso 0.508(11) 1 calc R U P . .
H12B_8 H 0.768407 -0.172976 0.525512 0.172 Uiso 0.508(11) 1 calc R U P . .
C13_8 C 0.7425(7) -0.1696(10) 0.5786(12) 0.147(8) Uani 0.508(11) 1 d D U P . .
H13A_8 H 0.736698 -0.196927 0.573297 0.177 Uiso 0.508(11) 1 calc R U P . .
H13B_8 H 0.756368 -0.168396 0.603435 0.177 Uiso 0.508(11) 1 calc R U P . .
C14_8 C 0.7048(8) -0.1480(10) 0.5828(12) 0.149(8) Uani 0.508(11) 1 d D U P . .
H14A_8 H 0.690939 -0.149078 0.557987 0.178 Uiso 0.508(11) 1 calc R U P . .
H14B_8 H 0.710541 -0.120704 0.588314 0.178 Uiso 0.508(11) 1 calc R U P . .
C15_8 C 0.6782(8) -0.1632(14) 0.6141(9) 0.150(9) Uani 0.508(11) 1 d D U P . .
H15A_8 H 0.686926 -0.152886 0.639233 0.180 Uiso 0.508(11) 1 calc R U P . .
H15B_8 H 0.680546 -0.191512 0.615171 0.180 Uiso 0.508(11) 1 calc R U P . .
C16_8 C 0.6360(7) -0.1527(14) 0.6086(13) 0.146(10) Uani 0.508(11) 1 d D U P . .
H16A_8 H 0.620841 -0.163401 0.629755 0.219 Uiso 0.508(11) 1 calc R U P . .
H16B_8 H 0.633276 -0.124669 0.608230 0.219 Uiso 0.508(11) 1 calc R U P . .
H16C_8 H 0.626886 -0.163354 0.584131 0.219 Uiso 0.508(11) 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 O1_2 1.931(13) 6_665 ?
Cu1 O4_3 1.953(15) . ?
Cu1 O4_2 1.999(14) . ?
Cu1 O4_1 2.003(15) . ?
Cu1 O1A 2.241(7) . ?
Cu1 O1B 2.242(7) . ?
Cu1 Cu2 2.597(3) . ?
Cu2 O3_2 1.902(14) . ?
Cu2 O3_3 1.903(14) . ?
Cu2 O2_2 1.940(13) 6_665 ?
Cu2 O3_1 1.978(15) . ?
Cu2 O2A 2.245(7) . ?
Cu2 O2B 2.250(7) . ?
Cu3 O1_7 1.981(15) . ?
Cu3 O1_1 1.987(15) . ?
Cu3 O3_4 2.009(11) . ?
Cu3 O2_5 2.044(15) . ?
Cu3 O3A 2.248(7) . ?
Cu3 O3B 2.251(7) . ?
Cu3 Cu4 2.636(4) . ?
Cu4 O4_4 1.841(12) . ?
Cu4 O2_1 1.920(15) . ?
Cu4 O2_7 1.970(15) . ?
Cu4 O1_5 1.981(16) . ?
Cu4 O4A 2.240(7) . ?
Cu4 O4B 2.246(7) . ?
Cu5 O3_5 1.862(15) . ?
Cu5 O2_4 1.872(12) 6_665 ?
Cu5 O2_3 1.878(15) 6_665 ?
Cu5 O3_6 1.897(14) . ?
Cu5 O5B 2.246(7) . ?
Cu5 O5A 2.249(7) . ?
Cu5 Cu6 2.596(4) . ?
Cu6 O1_4 1.910(13) 6_665 ?
Cu6 O1_3 1.969(15) 6_665 ?
Cu6 O4_5 2.011(15) . ?
Cu6 O4_6 2.030(15) . ?
Cu6 O6A 2.238(7) . ?
Cu6 O6B 2.240(7) . ?
Cu7 O2_6 1.872(16) . ?
Cu7 O3_7 1.963(15) . ?
Cu7 O1_8 2.003(16) 6_665 ?
Cu7 O3_8 2.021(16) . ?
Cu7 O7A 2.247(7) . ?
Cu7 O7B 2.249(7) . ?
Cu7 Cu8 2.599(4) . ?
Cu8 O4_8 1.878(15) . ?
Cu8 O1_6 1.893(16) . ?
Cu8 O4_7 1.908(16) . ?
Cu8 O2_8 1.971(16) 6_665 ?
Cu8 O8A 2.02(2) . ?
Cu8 O8B 2.247(7) . ?
O1W O1Q 1.502(7) . ?
O1Q O5_3 1.38(7) 7_456 ?
C1_1 O1_1 1.232(19) . ?
C1_1 O2_1 1.359(18) . ?
C1_1 C2_1 1.455(7) . ?
C2_1 C3_1 1.39(2) . ?
C2_1 C7_1 1.43(2) . ?
C3_1 C4_1 1.33(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.36(2) . ?
C4_1 O5_1 1.432(7) . ?
C5_1 C6_1 1.44(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.40(2) . ?
C6_1 C8_1 1.449(7) . ?
C7_1 H7_1 0.9500 . ?
C8_1 O4_1 1.21(2) . ?
C8_1 O3_1 1.25(2) . ?
O5_1 H5A_1 0.8400 . ?
C1_2 O2_2 1.247(17) . ?
C1_2 O1_2 1.304(18) . ?
C1_2 C2_2 1.455(7) . ?
C2_2 C3_2 1.40(2) . ?
C2_2 C7_2 1.43(2) . ?
C3_2 C4_2 1.39(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.39(2) . ?
C4_2 O5_2 1.427(7) . ?
C5_2 C6_2 1.35(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C8_2 1.448(7) . ?
C6_2 C7_2 1.49(2) . ?
C7_2 H7_2 0.9500 . ?
C8_2 O3_2 1.222(19) . ?
C8_2 O4_2 1.28(2) . ?
O5_2 C9_2 1.530(7) . ?
C9_2 C10_2 1.518(7) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C10_2 C11_2 1.515(7) . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
C11_2 C12_2 1.517(7) . ?
C11_2 H11A_2 0.9900 . ?
C11_2 H11B_2 0.9900 . ?
C12_2 C13_2 1.519(7) . ?
C12_2 H12A_2 0.9900 . ?
C12_2 H12B_2 0.9900 . ?
C13_2 C14_2 1.517(7) . ?
C13_2 H13A_2 0.9900 . ?
C13_2 H13B_2 0.9900 . ?
C14_2 C15_2 1.518(7) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C15_2 C16_2 1.520(7) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C1_3 O2_3 1.234(18) . ?
C1_3 O1_3 1.321(19) . ?
C1_3 C2_3 1.452(7) . ?
C2_3 C3_3 1.34(2) . ?
C2_3 C7_3 1.38(2) . ?
C3_3 C4_3 1.43(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.32(2) . ?
C4_3 O5_3 1.429(7) . ?
C5_3 C6_3 1.30(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.45(2) . ?
C6_3 C8_3 1.458(7) . ?
C7_3 H7_3 0.9500 . ?
C8_3 O3_3 1.22(2) . ?
C8_3 O4_3 1.36(2) . ?
O5_3 H5A_3 0.8400 . ?
C1_4 O1_4 1.302(17) . ?
C1_4 O2_4 1.325(17) . ?
C1_4 C2_4 1.456(7) . ?
C2_4 C3_4 1.41(2) . ?
C2_4 C7_4 1.482(19) . ?
C3_4 C4_4 1.43(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.37(2) . ?
C4_4 O5_4 1.428(7) . ?
C5_4 C6_4 1.34(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.37(2) . ?
C6_4 C8_4 1.458(7) . ?
C7_4 H7_4 0.9500 . ?
C8_4 O3_4 1.253(18) . ?
C8_4 O4_4 1.318(18) . ?
O5_4 C9_4 1.521(7) . ?
C9_4 C10_4 1.522(7) . ?
C9_4 H9A_4 0.9900 . ?
C9_4 H9B_4 0.9900 . ?
C10_4 C11_4 1.519(7) . ?
C10_4 H10A_4 0.9900 . ?
C10_4 H10B_4 0.9900 . ?
C11_4 C12_4 1.520(7) . ?
C11_4 H11A_4 0.9900 . ?
C11_4 H11B_4 0.9900 . ?
C12_4 C13_4 1.519(7) . ?
C12_4 H12A_4 0.9900 . ?
C12_4 H12B_4 0.9900 . ?
C13_4 C14_4 1.520(7) . ?
C13_4 H13A_4 0.9900 . ?
C13_4 H13B_4 0.9900 . ?
C14_4 C15_4 1.521(7) . ?
C14_4 H14A_4 0.9900 . ?
C14_4 H14B_4 0.9900 . ?
C15_4 C16_4 1.521(7) . ?
C15_4 H15A_4 0.9900 . ?
C15_4 H15B_4 0.9900 . ?
C16_4 H16A_4 0.9800 . ?
C16_4 H16B_4 0.9800 . ?
C16_4 H16C_4 0.9800 . ?
C1_5 O1_5 1.20(2) . ?
C1_5 O2_5 1.22(2) . ?
C1_5 C2_5 1.448(7) . ?
C2_5 C3_5 1.29(2) . ?
C2_5 C7_5 1.29(2) . ?
C3_5 C4_5 1.32(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.34(2) . ?
C4_5 O5_5 1.421(7) . ?
C5_5 C6_5 1.43(2) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.45(2) . ?
C6_5 C8_5 1.455(7) . ?
C7_5 H7_5 0.9500 . ?
C8_5 O3_5 1.27(2) . ?
C8_5 O4_5 1.31(2) . ?
O5_5 C9_5 1.516(7) . ?
C9_5 C10_5 1.528(7) . ?
C9_5 H9A_5 0.9900 . ?
C9_5 H9B_5 0.9900 . ?
C10_5 C11_5 1.524(7) . ?
C10_5 H10A_5 0.9900 . ?
C10_5 H10B_5 0.9900 . ?
C11_5 C12_5 1.516(7) . ?
C11_5 H11A_5 0.9900 . ?
C11_5 H11B_5 0.9900 . ?
C12_5 C13_5 1.523(7) . ?
C12_5 H12A_5 0.9900 . ?
C12_5 H12B_5 0.9900 . ?
C13_5 C14_5 1.531(7) . ?
C13_5 H13A_5 0.9900 . ?
C13_5 H13B_5 0.9900 . ?
C14_5 C15_5 1.526(7) . ?
C14_5 H14A_5 0.9900 . ?
C14_5 H14B_5 0.9900 . ?
C15_5 C16_5 1.518(7) . ?
C15_5 H15A_5 0.9900 . ?
C15_5 H15B_5 0.9900 . ?
C16_5 H16A_5 0.9800 . ?
C16_5 H16B_5 0.9800 . ?
C16_5 H16C_5 0.9800 . ?
C1_6 O1_6 1.33(2) . ?
C1_6 O2_6 1.35(2) . ?
C1_6 C2_6 1.455(7) . ?
C2_6 C3_6 1.38(2) . ?
C2_6 C7_6 1.40(2) . ?
C3_6 C4_6 1.45(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.39(2) . ?
C4_6 O5_6 1.436(7) . ?
C5_6 C6_6 1.40(2) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.38(2) . ?
C6_6 C8_6 1.458(7) . ?
C7_6 H7_6 0.9500 . ?
C8_6 O3_6 1.26(2) . ?
C8_6 O4_6 1.29(2) . ?
O5_6 H5A_6 0.8400 . ?
C1_7 O1_7 1.270(19) . ?
C1_7 O2_7 1.27(2) . ?
C1_7 C2_7 1.455(7) . ?
C2_7 C3_7 1.40(2) . ?
C2_7 C7_7 1.41(2) . ?
C3_7 C4_7 1.40(2) . ?
C3_7 H3_7 0.9500 . ?
C4_7 O5_7 1.436(7) . ?
C4_7 C5_7 1.46(2) . ?
C5_7 C6_7 1.42(2) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C7_7 1.38(2) . ?
C6_7 C8_7 1.450(7) . ?
C7_7 H7_7 0.9500 . ?
C8_7 O4_7 1.26(2) . ?
C8_7 O3_7 1.28(2) . ?
O5_7 H5A_7 0.8400 . ?
C1_8 O2_8 1.18(2) . ?
C1_8 O1_8 1.34(2) . ?
C1_8 C2_8 1.451(7) . ?
C2_8 C7_8 1.34(2) . ?
C2_8 C3_8 1.40(2) . ?
C3_8 C4_8 1.34(2) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.37(2) . ?
C4_8 O5_8 1.440(7) . ?
C5_8 C6_8 1.41(2) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C7_8 1.34(2) . ?
C6_8 C8_8 1.449(7) . ?
C7_8 H7_8 0.9500 . ?
C8_8 O4_8 1.28(2) . ?
C8_8 O3_8 1.34(2) . ?
O5_8 C9_8 1.529(7) . ?
C9_8 C10_8 1.515(7) . ?
C9_8 H9A_8 0.9900 . ?
C9_8 H9B_8 0.9900 . ?
C10_8 C11_8 1.522(7) . ?
C10_8 H10A_8 0.9900 . ?
C10_8 H10B_8 0.9900 . ?
C11_8 C12_8 1.519(7) . ?
C11_8 H11A_8 0.9900 . ?
C11_8 H11B_8 0.9900 . ?
C12_8 C13_8 1.518(7) . ?
C12_8 H12A_8 0.9900 . ?
C12_8 H12B_8 0.9900 . ?
C13_8 C14_8 1.516(7) . ?
C13_8 H13A_8 0.9900 . ?
C13_8 H13B_8 0.9900 . ?
C14_8 C15_8 1.521(7) . ?
C14_8 H14A_8 0.9900 . ?
C14_8 H14B_8 0.9900 . ?
C15_8 C16_8 1.523(7) . ?
C15_8 H15A_8 0.9900 . ?
C15_8 H15B_8 0.9900 . ?
C16_8 H16A_8 0.9800 . ?
C16_8 H16B_8 0.9800 . ?
C16_8 H16C_8 0.9800 . ?

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 O4_3 172.0(6) 6_665 . ?
O1_2 Cu1 O4_2 89.7(6) 6_665 . ?
O4_3 Cu1 O4_2 89.7(6) . . ?
O1_2 Cu1 O4_1 85.3(6) 6_665 . ?
O4_3 Cu1 O4_1 93.9(6) . . ?
O4_2 Cu1 O4_1 168.8(6) . . ?
O1_2 Cu1 O1A 105.0(8) 6_665 . ?
O4_3 Cu1 O1A 83.0(9) . . ?
O4_2 Cu1 O1A 87.1(8) . . ?
O4_1 Cu1 O1A 103.8(9) . . ?
O1_2 Cu1 O1B 93.7(8) 6_665 . ?
O4_3 Cu1 O1B 94.2(8) . . ?
O4_2 Cu1 O1B 103.6(8) . . ?
O4_1 Cu1 O1B 86.7(8) . . ?
O1_2 Cu1 Cu2 89.1(4) 6_665 . ?
O4_3 Cu1 Cu2 82.9(5) . . ?
O4_2 Cu1 Cu2 86.2(4) . . ?
O4_1 Cu1 Cu2 83.7(4) . . ?
O1A Cu1 Cu2 164.4(8) . . ?
O1B Cu1 Cu2 169.7(7) . . ?
O3_2 Cu2 O3_3 90.3(6) . . ?
O3_2 Cu2 O2_2 84.7(6) . 6_665 ?
O3_3 Cu2 O2_2 166.6(6) . 6_665 ?
O3_2 Cu2 O3_1 165.0(6) . . ?
O3_3 Cu2 O3_1 90.2(6) . . ?
O2_2 Cu2 O3_1 91.6(6) 6_665 . ?
O3_2 Cu2 O2A 92.1(11) . . ?
O3_3 Cu2 O2A 82.3(12) . . ?
O2_2 Cu2 O2A 110.2(12) 6_665 . ?
O3_1 Cu2 O2A 102.8(11) . . ?
O3_2 Cu2 O2B 101.3(8) . . ?
O3_3 Cu2 O2B 105.3(9) . . ?
O2_2 Cu2 O2B 87.9(9) 6_665 . ?
O3_1 Cu2 O2B 93.1(8) . . ?
O3_2 Cu2 Cu1 81.4(4) . . ?
O3_3 Cu2 Cu1 87.3(4) . . ?
O2_2 Cu2 Cu1 79.7(4) 6_665 . ?
O3_1 Cu2 Cu1 83.7(4) . . ?
O2A Cu2 Cu1 167.7(12) . . ?
O2B Cu2 Cu1 167.1(8) . . ?
O1_7 Cu3 O1_1 170.4(6) . . ?
O1_7 Cu3 O3_4 87.9(6) . . ?
O1_1 Cu3 O3_4 89.5(5) . . ?
O1_7 Cu3 O2_5 89.5(6) . . ?
O1_1 Cu3 O2_5 90.3(6) . . ?
O3_4 Cu3 O2_5 163.1(6) . . ?
O1_7 Cu3 O3A 90.5(11) . . ?
O1_1 Cu3 O3A 98.7(11) . . ?
O3_4 Cu3 O3A 87.9(11) . . ?
O2_5 Cu3 O3A 108.8(11) . . ?
O1_7 Cu3 O3B 104.0(11) . . ?
O1_1 Cu3 O3B 85.5(11) . . ?
O3_4 Cu3 O3B 99.6(10) . . ?
O2_5 Cu3 O3B 97.2(10) . . ?
O1_7 Cu3 Cu4 86.4(5) . . ?
O1_1 Cu3 Cu4 84.0(4) . . ?
O3_4 Cu3 Cu4 82.3(3) . . ?
O2_5 Cu3 Cu4 80.8(5) . . ?
O3A Cu3 Cu4 169.9(10) . . ?
O3B Cu3 Cu4 169.4(10) . . ?
O4_4 Cu4 O2_1 87.9(6) . . ?
O4_4 Cu4 O2_7 88.4(6) . . ?
O2_1 Cu4 O2_7 165.4(7) . . ?
O4_4 Cu4 O1_5 169.1(6) . . ?
O2_1 Cu4 O1_5 87.0(6) . . ?
O2_7 Cu4 O1_5 94.2(6) . . ?
O4_4 Cu4 O4A 101.0(8) . . ?
O2_1 Cu4 O4A 97.8(8) . . ?
O2_7 Cu4 O4A 96.8(8) . . ?
O1_5 Cu4 O4A 89.1(8) . . ?
O4_4 Cu4 O4B 83.6(7) . . ?
O2_1 Cu4 O4B 97.3(8) . . ?
O2_7 Cu4 O4B 96.3(8) . . ?
O1_5 Cu4 O4B 106.6(8) . . ?
O4_4 Cu4 Cu3 85.3(4) . . ?
O2_1 Cu4 Cu3 82.3(4) . . ?
O2_7 Cu4 Cu3 83.3(5) . . ?
O1_5 Cu4 Cu3 84.6(5) . . ?
O4A Cu4 Cu3 173.7(7) . . ?
O4B Cu4 Cu3 168.8(6) . . ?
O3_5 Cu5 O2_4 167.3(6) . 6_665 ?
O3_5 Cu5 O2_3 96.7(6) . 6_665 ?
O2_4 Cu5 O2_3 87.1(6) 6_665 6_665 ?
O3_5 Cu5 O3_6 87.0(7) . . ?
O2_4 Cu5 O3_6 87.8(6) 6_665 . ?
O2_3 Cu5 O3_6 171.9(6) 6_665 . ?
O3_5 Cu5 O5B 93.6(10) . . ?
O2_4 Cu5 O5B 98.8(10) 6_665 . ?
O2_3 Cu5 O5B 86.5(10) 6_665 . ?
O3_6 Cu5 O5B 100.6(9) . . ?
O3_5 Cu5 O5A 108.3(10) . . ?
O2_4 Cu5 O5A 82.6(10) 6_665 . ?
O2_3 Cu5 O5A 102.5(10) 6_665 . ?
O3_6 Cu5 O5A 83.1(10) . . ?
O3_5 Cu5 Cu6 84.9(5) . . ?
O2_4 Cu5 Cu6 83.3(4) 6_665 . ?
O2_3 Cu5 Cu6 84.8(5) 6_665 . ?
O3_6 Cu5 Cu6 88.3(4) . . ?
O5B Cu5 Cu6 170.9(9) . . ?
O5A Cu5 Cu6 163.8(9) . . ?
O1_4 Cu6 O1_3 85.4(6) 6_665 6_665 ?
O1_4 Cu6 O4_5 173.2(6) 6_665 . ?
O1_3 Cu6 O4_5 93.4(6) 6_665 . ?
O1_4 Cu6 O4_6 88.8(6) 6_665 . ?
O1_3 Cu6 O4_6 165.6(6) 6_665 . ?
O4_5 Cu6 O4_6 90.9(6) . . ?
O1_4 Cu6 O6A 94.0(8) 6_665 . ?
O1_3 Cu6 O6A 103.5(7) 6_665 . ?
O4_5 Cu6 O6A 92.8(8) . . ?
O4_6 Cu6 O6A 90.0(7) . . ?
O1_4 Cu6 O6B 97.4(7) 6_665 . ?
O1_3 Cu6 O6B 88.4(7) 6_665 . ?
O4_5 Cu6 O6B 89.2(8) . . ?
O4_6 Cu6 O6B 105.5(7) . . ?
O1_4 Cu6 Cu5 87.1(4) 6_665 . ?
O1_3 Cu6 Cu5 83.2(4) 6_665 . ?
O4_5 Cu6 Cu5 86.1(4) . . ?
O4_6 Cu6 Cu5 83.4(4) . . ?
O6A Cu6 Cu5 173.3(6) . . ?
O6B Cu6 Cu5 170.1(6) . . ?
O2_6 Cu7 O3_7 87.8(7) . . ?
O2_6 Cu7 O1_8 90.1(7) . 6_665 ?
O3_7 Cu7 O1_8 171.2(7) . 6_665 ?
O2_6 Cu7 O3_8 171.2(7) . . ?
O3_7 Cu7 O3_8 88.3(6) . . ?
O1_8 Cu7 O3_8 92.7(6) 6_665 . ?
O2_6 Cu7 O7A 81.0(10) . . ?
O3_7 Cu7 O7A 94.1(9) . . ?
O1_8 Cu7 O7A 93.9(9) 6_665 . ?
O3_8 Cu7 O7A 107.1(9) . . ?
O2_6 Cu7 O7B 103.3(9) . . ?
O3_7 Cu7 O7B 96.9(9) . . ?
O1_8 Cu7 O7B 91.8(9) 6_665 . ?
O3_8 Cu7 O7B 85.0(9) . . ?
O2_6 Cu7 Cu8 87.0(5) . . ?
O3_7 Cu7 Cu8 87.1(5) . . ?
O1_8 Cu7 Cu8 84.3(5) 6_665 . ?
O3_8 Cu7 Cu8 85.0(4) . . ?
O7A Cu7 Cu8 167.9(8) . . ?
O7B Cu7 Cu8 169.0(8) . . ?
O4_8 Cu8 O1_6 171.2(7) . . ?
O4_8 Cu8 O4_7 90.2(7) . . ?
O1_6 Cu8 O4_7 87.3(7) . . ?
O4_8 Cu8 O2_8 82.7(7) . 6_665 ?
O1_6 Cu8 O2_8 97.7(7) . 6_665 ?
O4_7 Cu8 O2_8 165.0(7) . 6_665 ?
O4_8 Cu8 O8A 87.7(10) . . ?
O1_6 Cu8 O8A 101.0(10) . . ?
O4_7 Cu8 O8A 98.6(9) . . ?
O2_8 Cu8 O8A 94.3(9) 6_665 . ?
O4_8 Cu8 O8B 93.3(10) . . ?
O1_6 Cu8 O8B 94.7(11) . . ?
O4_7 Cu8 O8B 83.7(9) . . ?
O2_8 Cu8 O8B 109.8(9) 6_665 . ?
O4_8 Cu8 Cu7 86.1(5) . . ?
O1_6 Cu8 Cu7 85.2(5) . . ?
O4_7 Cu8 Cu7 82.1(5) . . ?
O2_8 Cu8 Cu7 84.2(5) 6_665 . ?
O8A Cu8 Cu7 173.8(9) . . ?
O8B Cu8 Cu7 165.8(8) . . ?
O5_3 O1Q O1W 126(5) 7_456 . ?
O1_1 C1_1 O2_1 114.1(14) . . ?
O1_1 C1_1 C2_1 119.3(16) . . ?
O2_1 C1_1 C2_1 121.6(15) . . ?
C3_1 C2_1 C7_1 122.4(15) . . ?
C3_1 C2_1 C1_1 120.9(15) . . ?
C7_1 C2_1 C1_1 116.7(16) . . ?
C4_1 C3_1 C2_1 120.6(18) . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C3_1 C4_1 C5_1 122.4(18) . . ?
C3_1 C4_1 O5_1 116(2) . . ?
C5_1 C4_1 O5_1 121(2) . . ?
C4_1 C5_1 C6_1 117.5(18) . . ?
C4_1 C5_1 H5_1 121.2 . . ?
C6_1 C5_1 H5_1 121.2 . . ?
C7_1 C6_1 C5_1 123.0(17) . . ?
C7_1 C6_1 C8_1 119.6(19) . . ?
C5_1 C6_1 C8_1 117.5(19) . . ?
C6_1 C7_1 C2_1 114.1(17) . . ?
C6_1 C7_1 H7_1 123.0 . . ?
C2_1 C7_1 H7_1 123.0 . . ?
O4_1 C8_1 O3_1 123.2(17) . . ?
O4_1 C8_1 C6_1 120(2) . . ?
O3_1 C8_1 C6_1 116.7(19) . . ?
C1_1 O1_1 Cu3 127.2(12) . . ?
C1_1 O2_1 Cu4 129.4(12) . . ?
C8_1 O3_1 Cu2 124.6(13) . . ?
C8_1 O4_1 Cu1 124.1(14) . . ?
C4_1 O5_1 H5A_1 109.5 . . ?
O2_2 C1_2 O1_2 121.4(13) . . ?
O2_2 C1_2 C2_2 121.3(14) . . ?
O1_2 C1_2 C2_2 116.6(14) . . ?
C3_2 C2_2 C7_2 122.8(14) . . ?
C3_2 C2_2 C1_2 122.0(14) . . ?
C7_2 C2_2 C1_2 115.2(14) . . ?
C4_2 C3_2 C2_2 115.3(16) . . ?
C4_2 C3_2 H3_2 122.4 . . ?
C2_2 C3_2 H3_2 122.4 . . ?
C5_2 C4_2 C3_2 124.9(15) . . ?
C5_2 C4_2 O5_2 124.7(16) . . ?
C3_2 C4_2 O5_2 110.4(15) . . ?
C6_2 C5_2 C4_2 121.4(18) . . ?
C6_2 C5_2 H5_2 119.3 . . ?
C4_2 C5_2 H5_2 119.3 . . ?
C5_2 C6_2 C8_2 128.1(18) . . ?
C5_2 C6_2 C7_2 117.4(16) . . ?
C8_2 C6_2 C7_2 114.5(17) . . ?
C2_2 C7_2 C6_2 118.1(15) . . ?
C2_2 C7_2 H7_2 120.9 . . ?
C6_2 C7_2 H7_2 120.9 . . ?
O3_2 C8_2 O4_2 121.8(17) . . ?
O3_2 C8_2 C6_2 127.0(19) . . ?
O4_2 C8_2 C6_2 110.9(17) . . ?
C1_2 O1_2 Cu1 118.8(10) . 11_646 ?
C1_2 O2_2 Cu2 130.7(10) . 11_646 ?
C8_2 O3_2 Cu2 131.3(13) . . ?
C8_2 O4_2 Cu1 119.1(12) . . ?
C4_2 O5_2 C9_2 119.5(8) . . ?
C10_2 C9_2 O5_2 114.2(8) . . ?
C10_2 C9_2 H9A_2 108.7 . . ?
O5_2 C9_2 H9A_2 108.7 . . ?
C10_2 C9_2 H9B_2 108.7 . . ?
O5_2 C9_2 H9B_2 108.7 . . ?
H9A_2 C9_2 H9B_2 107.6 . . ?
C11_2 C10_2 C9_2 115.6(8) . . ?
C11_2 C10_2 H10A_2 108.4 . . ?
C9_2 C10_2 H10A_2 108.4 . . ?
C11_2 C10_2 H10B_2 108.4 . . ?
C9_2 C10_2 H10B_2 108.4 . . ?
H10A_2 C10_2 H10B_2 107.4 . . ?
C10_2 C11_2 C12_2 115.4(8) . . ?
C10_2 C11_2 H11A_2 108.4 . . ?
C12_2 C11_2 H11A_2 108.4 . . ?
C10_2 C11_2 H11B_2 108.4 . . ?
C12_2 C11_2 H11B_2 108.4 . . ?
H11A_2 C11_2 H11B_2 107.5 . . ?
C11_2 C12_2 C13_2 115.1(8) . . ?
C11_2 C12_2 H12A_2 108.5 . . ?
C13_2 C12_2 H12A_2 108.5 . . ?
C11_2 C12_2 H12B_2 108.5 . . ?
C13_2 C12_2 H12B_2 108.5 . . ?
H12A_2 C12_2 H12B_2 107.5 . . ?
C14_2 C13_2 C12_2 115.1(8) . . ?
C14_2 C13_2 H13A_2 108.5 . . ?
C12_2 C13_2 H13A_2 108.5 . . ?
C14_2 C13_2 H13B_2 108.5 . . ?
C12_2 C13_2 H13B_2 108.5 . . ?
H13A_2 C13_2 H13B_2 107.5 . . ?
C13_2 C14_2 C15_2 115.1(8) . . ?
C13_2 C14_2 H14A_2 108.5 . . ?
C15_2 C14_2 H14A_2 108.5 . . ?
C13_2 C14_2 H14B_2 108.5 . . ?
C15_2 C14_2 H14B_2 108.5 . . ?
H14A_2 C14_2 H14B_2 107.5 . . ?
C14_2 C15_2 C16_2 114.8(8) . . ?
C14_2 C15_2 H15A_2 108.6 . . ?
C16_2 C15_2 H15A_2 108.6 . . ?
C14_2 C15_2 H15B_2 108.6 . . ?
C16_2 C15_2 H15B_2 108.6 . . ?
H15A_2 C15_2 H15B_2 107.6 . . ?
C15_2 C16_2 H16A_2 109.5 . . ?
C15_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C15_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
O2_3 C1_3 O1_3 118.2(13) . . ?
O2_3 C1_3 C2_3 121.6(15) . . ?
O1_3 C1_3 C2_3 115.8(14) . . ?
C3_3 C2_3 C7_3 124.0(14) . . ?
C3_3 C2_3 C1_3 119.0(14) . . ?
C7_3 C2_3 C1_3 117.0(14) . . ?
C2_3 C3_3 C4_3 116.5(16) . . ?
C2_3 C3_3 H3_3 121.7 . . ?
C4_3 C3_3 H3_3 121.7 . . ?
C5_3 C4_3 O5_3 119.6(18) . . ?
C5_3 C4_3 C3_3 120.9(15) . . ?
O5_3 C4_3 C3_3 119.5(17) . . ?
C6_3 C5_3 C4_3 122.5(18) . . ?
C6_3 C5_3 H5_3 118.7 . . ?
C4_3 C5_3 H5_3 118.7 . . ?
C5_3 C6_3 C7_3 120.9(17) . . ?
C5_3 C6_3 C8_3 124.1(19) . . ?
C7_3 C6_3 C8_3 115.0(18) . . ?
C2_3 C7_3 C6_3 115.1(16) . . ?
C2_3 C7_3 H7_3 122.4 . . ?
C6_3 C7_3 H7_3 122.4 . . ?
O3_3 C8_3 O4_3 122.6(17) . . ?
O3_3 C8_3 C6_3 124(2) . . ?
O4_3 C8_3 C6_3 112.9(18) . . ?
C1_3 O1_3 Cu6 123.2(11) . 11_646 ?
C1_3 O2_3 Cu5 128.4(12) . 11_646 ?
C8_3 O3_3 Cu2 123.9(13) . . ?
C8_3 O4_3 Cu1 123.2(13) . . ?
C4_3 O5_3 H5A_3 109.5 . . ?
O1_4 C1_4 O2_4 120.8(11) . . ?
O1_4 C1_4 C2_4 117.0(13) . . ?
O2_4 C1_4 C2_4 122.3(13) . . ?
C3_4 C2_4 C1_4 120.5(13) . . ?
C3_4 C2_4 C7_4 122.4(12) . . ?
C1_4 C2_4 C7_4 117.1(12) . . ?
C2_4 C3_4 C4_4 116.2(15) . . ?
C2_4 C3_4 H3_4 121.9 . . ?
C4_4 C3_4 H3_4 121.9 . . ?
C5_4 C4_4 O5_4 118.3(16) . . ?
C5_4 C4_4 C3_4 121.1(14) . . ?
O5_4 C4_4 C3_4 120.6(15) . . ?
C6_4 C5_4 C4_4 121.0(16) . . ?
C6_4 C5_4 H5_4 119.5 . . ?
C4_4 C5_4 H5_4 119.5 . . ?
C5_4 C6_4 C7_4 124.9(15) . . ?
C5_4 C6_4 C8_4 119.5(16) . . ?
C7_4 C6_4 C8_4 115.6(16) . . ?
C6_4 C7_4 C2_4 114.5(14) . . ?
C6_4 C7_4 H7_4 122.7 . . ?
C2_4 C7_4 H7_4 122.7 . . ?
O3_4 C8_4 O4_4 119.7(14) . . ?
O3_4 C8_4 C6_4 117.0(15) . . ?
O4_4 C8_4 C6_4 123.1(15) . . ?
C1_4 O1_4 Cu6 121.5(10) . 11_646 ?
C1_4 O2_4 Cu5 127.2(9) . 11_646 ?
C8_4 O3_4 Cu3 124.5(10) . . ?
C8_4 O4_4 Cu4 128.0(11) . . ?
C4_4 O5_4 C9_4 120.4(9) . . ?
O5_4 C9_4 C10_4 114.5(8) . . ?
O5_4 C9_4 H9A_4 108.6 . . ?
C10_4 C9_4 H9A_4 108.6 . . ?
O5_4 C9_4 H9B_4 108.6 . . ?
C10_4 C9_4 H9B_4 108.6 . . ?
H9A_4 C9_4 H9B_4 107.6 . . ?
C11_4 C10_4 C9_4 114.7(8) . . ?
C11_4 C10_4 H10A_4 108.6 . . ?
C9_4 C10_4 H10A_4 108.6 . . ?
C11_4 C10_4 H10B_4 108.6 . . ?
C9_4 C10_4 H10B_4 108.6 . . ?
H10A_4 C10_4 H10B_4 107.6 . . ?
C10_4 C11_4 C12_4 114.8(8) . . ?
C10_4 C11_4 H11A_4 108.6 . . ?
C12_4 C11_4 H11A_4 108.6 . . ?
C10_4 C11_4 H11B_4 108.6 . . ?
C12_4 C11_4 H11B_4 108.6 . . ?
H11A_4 C11_4 H11B_4 107.6 . . ?
C13_4 C12_4 C11_4 114.8(8) . . ?
C13_4 C12_4 H12A_4 108.6 . . ?
C11_4 C12_4 H12A_4 108.6 . . ?
C13_4 C12_4 H12B_4 108.6 . . ?
C11_4 C12_4 H12B_4 108.6 . . ?
H12A_4 C12_4 H12B_4 107.5 . . ?
C12_4 C13_4 C14_4 114.9(8) . . ?
C12_4 C13_4 H13A_4 108.5 . . ?
C14_4 C13_4 H13A_4 108.5 . . ?
C12_4 C13_4 H13B_4 108.5 . . ?
C14_4 C13_4 H13B_4 108.5 . . ?
H13A_4 C13_4 H13B_4 107.5 . . ?
C13_4 C14_4 C15_4 114.7(8) . . ?
C13_4 C14_4 H14A_4 108.6 . . ?
C15_4 C14_4 H14A_4 108.6 . . ?
C13_4 C14_4 H14B_4 108.6 . . ?
C15_4 C14_4 H14B_4 108.6 . . ?
H14A_4 C14_4 H14B_4 107.6 . . ?
C16_4 C15_4 C14_4 114.6(8) . . ?
C16_4 C15_4 H15A_4 108.6 . . ?
C14_4 C15_4 H15A_4 108.6 . . ?
C16_4 C15_4 H15B_4 108.6 . . ?
C14_4 C15_4 H15B_4 108.6 . . ?
H15A_4 C15_4 H15B_4 107.6 . . ?
C15_4 C16_4 H16A_4 109.5 . . ?
C15_4 C16_4 H16B_4 109.5 . . ?
H16A_4 C16_4 H16B_4 109.5 . . ?
C15_4 C16_4 H16C_4 109.5 . . ?
H16A_4 C16_4 H16C_4 109.5 . . ?
H16B_4 C16_4 H16C_4 109.5 . . ?
O1_5 C1_5 O2_5 123.3(15) . . ?
O1_5 C1_5 C2_5 122.3(18) . . ?
O2_5 C1_5 C2_5 113.9(17) . . ?
C3_5 C2_5 C7_5 119.7(17) . . ?
C3_5 C2_5 C1_5 118.3(17) . . ?
C7_5 C2_5 C1_5 122.0(17) . . ?
C2_5 C3_5 C4_5 119(2) . . ?
C2_5 C3_5 H3_5 120.6 . . ?
C4_5 C3_5 H3_5 120.6 . . ?
C3_5 C4_5 C5_5 126.9(18) . . ?
C3_5 C4_5 O5_5 110.7(17) . . ?
C5_5 C4_5 O5_5 122.3(16) . . ?
C4_5 C5_5 C6_5 117(2) . . ?
C4_5 C5_5 H5_5 121.5 . . ?
C6_5 C5_5 H5_5 121.5 . . ?
C5_5 C6_5 C7_5 111.1(18) . . ?
C5_5 C6_5 C8_5 126(2) . . ?
C7_5 C6_5 C8_5 123(2) . . ?
C2_5 C7_5 C6_5 126.5(19) . . ?
C2_5 C7_5 H7_5 116.8 . . ?
C6_5 C7_5 H7_5 116.8 . . ?
O3_5 C8_5 O4_5 126.6(18) . . ?
O3_5 C8_5 C6_5 124(2) . . ?
O4_5 C8_5 C6_5 109.8(19) . . ?
C1_5 O1_5 Cu4 125.1(13) . . ?
C1_5 O2_5 Cu3 125.6(12) . . ?
C8_5 O3_5 Cu5 125.8(14) . . ?
C8_5 O4_5 Cu6 116.3(13) . . ?
C4_5 O5_5 C9_5 121.1(8) . . ?
O5_5 C9_5 C10_5 113.8(8) . . ?
O5_5 C9_5 H9A_5 108.8 . . ?
C10_5 C9_5 H9A_5 108.8 . . ?
O5_5 C9_5 H9B_5 108.8 . . ?
C10_5 C9_5 H9B_5 108.8 . . ?
H9A_5 C9_5 H9B_5 107.7 . . ?
C11_5 C10_5 C9_5 113.6(7) . . ?
C11_5 C10_5 H10A_5 108.8 . . ?
C9_5 C10_5 H10A_5 108.8 . . ?
C11_5 C10_5 H10B_5 108.8 . . ?
C9_5 C10_5 H10B_5 108.8 . . ?
H10A_5 C10_5 H10B_5 107.7 . . ?
C12_5 C11_5 C10_5 114.1(7) . . ?
C12_5 C11_5 H11A_5 108.7 . . ?
C10_5 C11_5 H11A_5 108.7 . . ?
C12_5 C11_5 H11B_5 108.7 . . ?
C10_5 C11_5 H11B_5 108.7 . . ?
H11A_5 C11_5 H11B_5 107.6 . . ?
C11_5 C12_5 C13_5 114.8(8) . . ?
C11_5 C12_5 H12A_5 108.6 . . ?
C13_5 C12_5 H12A_5 108.6 . . ?
C11_5 C12_5 H12B_5 108.6 . . ?
C13_5 C12_5 H12B_5 108.6 . . ?
H12A_5 C12_5 H12B_5 107.5 . . ?
C12_5 C13_5 C14_5 113.0(7) . . ?
C12_5 C13_5 H13A_5 109.0 . . ?
C14_5 C13_5 H13A_5 109.0 . . ?
C12_5 C13_5 H13B_5 109.0 . . ?
C14_5 C13_5 H13B_5 109.0 . . ?
H13A_5 C13_5 H13B_5 107.8 . . ?
C15_5 C14_5 C13_5 113.1(7) . . ?
C15_5 C14_5 H14A_5 109.0 . . ?
C13_5 C14_5 H14A_5 109.0 . . ?
C15_5 C14_5 H14B_5 109.0 . . ?
C13_5 C14_5 H14B_5 109.0 . . ?
H14A_5 C14_5 H14B_5 107.8 . . ?
C16_5 C15_5 C14_5 114.7(8) . . ?
C16_5 C15_5 H15A_5 108.6 . . ?
C14_5 C15_5 H15A_5 108.6 . . ?
C16_5 C15_5 H15B_5 108.6 . . ?
C14_5 C15_5 H15B_5 108.6 . . ?
H15A_5 C15_5 H15B_5 107.6 . . ?
C15_5 C16_5 H16A_5 109.5 . . ?
C15_5 C16_5 H16B_5 109.5 . . ?
H16A_5 C16_5 H16B_5 109.5 . . ?
C15_5 C16_5 H16C_5 109.5 . . ?
H16A_5 C16_5 H16C_5 109.5 . . ?
H16B_5 C16_5 H16C_5 109.5 . . ?
O1_6 C1_6 O2_6 121.7(15) . . ?
O1_6 C1_6 C2_6 118.6(17) . . ?
O2_6 C1_6 C2_6 119.7(18) . . ?
C3_6 C2_6 C7_6 117.6(16) . . ?
C3_6 C2_6 C1_6 123.5(17) . . ?
C7_6 C2_6 C1_6 118.9(19) . . ?
C2_6 C3_6 C4_6 119.7(18) . . ?
C2_6 C3_6 H3_6 120.1 . . ?
C4_6 C3_6 H3_6 120.1 . . ?
C5_6 C4_6 O5_6 123(2) . . ?
C5_6 C4_6 C3_6 121.7(17) . . ?
O5_6 C4_6 C3_6 115.2(19) . . ?
C4_6 C5_6 C6_6 116.6(18) . . ?
C4_6 C5_6 H5_6 121.7 . . ?
C6_6 C5_6 H5_6 121.7 . . ?
C7_6 C6_6 C5_6 122.2(18) . . ?
C7_6 C6_6 C8_6 118.8(19) . . ?
C5_6 C6_6 C8_6 118.9(18) . . ?
C6_6 C7_6 C2_6 122.1(19) . . ?
C6_6 C7_6 H7_6 119.0 . . ?
C2_6 C7_6 H7_6 119.0 . . ?
O3_6 C8_6 O4_6 129.2(17) . . ?
O3_6 C8_6 C6_6 118.8(17) . . ?
O4_6 C8_6 C6_6 110.1(17) . . ?
C1_6 O1_6 Cu8 123.7(14) . . ?
C1_6 O2_6 Cu7 122.2(12) . . ?
C8_6 O3_6 Cu5 119.6(12) . . ?
C8_6 O4_6 Cu6 118.0(13) . . ?
C4_6 O5_6 H5A_6 109.5 . . ?
O1_7 C1_7 O2_7 127.9(14) . . ?
O1_7 C1_7 C2_7 116.6(15) . . ?
O2_7 C1_7 C2_7 115.5(14) . . ?
C3_7 C2_7 C7_7 113.4(15) . . ?
C3_7 C2_7 C1_7 125.3(15) . . ?
C7_7 C2_7 C1_7 121.3(14) . . ?
C2_7 C3_7 C4_7 128.9(18) . . ?
C2_7 C3_7 H3_7 115.5 . . ?
C4_7 C3_7 H3_7 115.5 . . ?
C3_7 C4_7 O5_7 126.6(19) . . ?
C3_7 C4_7 C5_7 112.5(16) . . ?
O5_7 C4_7 C5_7 121.0(18) . . ?
C6_7 C5_7 C4_7 122.1(18) . . ?
C6_7 C5_7 H5_7 119.0 . . ?
C4_7 C5_7 H5_7 119.0 . . ?
C7_7 C6_7 C5_7 118.2(18) . . ?
C7_7 C6_7 C8_7 121(2) . . ?
C5_7 C6_7 C8_7 121(2) . . ?
C6_7 C7_7 C2_7 124.9(18) . . ?
C6_7 C7_7 H7_7 117.6 . . ?
C2_7 C7_7 H7_7 117.6 . . ?
O4_7 C8_7 O3_7 123.7(18) . . ?
O4_7 C8_7 C6_7 117(2) . . ?
O3_7 C8_7 C6_7 119(2) . . ?
C1_7 O1_7 Cu3 118.3(12) . . ?
C1_7 O2_7 Cu4 122.0(11) . . ?
C8_7 O3_7 Cu7 118.8(13) . . ?
C8_7 O4_7 Cu8 128.1(14) . . ?
C4_7 O5_7 H5A_7 109.5 . . ?
O2_8 C1_8 O1_8 123.6(17) . . ?
O2_8 C1_8 C2_8 127.1(17) . . ?
O1_8 C1_8 C2_8 107.9(15) . . ?
C7_8 C2_8 C3_8 118.6(17) . . ?
C7_8 C2_8 C1_8 128.0(16) . . ?
C3_8 C2_8 C1_8 113.5(15) . . ?
C4_8 C3_8 C2_8 118.3(19) . . ?
C4_8 C3_8 H3_8 120.8 . . ?
C2_8 C3_8 H3_8 120.8 . . ?
C3_8 C4_8 C5_8 125.6(17) . . ?
C3_8 C4_8 O5_8 120.8(19) . . ?
C5_8 C4_8 O5_8 113.6(17) . . ?
C4_8 C5_8 C6_8 113.6(19) . . ?
C4_8 C5_8 H5_8 123.2 . . ?
C6_8 C5_8 H5_8 123.2 . . ?
C7_8 C6_8 C5_8 121.7(19) . . ?
C7_8 C6_8 C8_8 126(2) . . ?
C5_8 C6_8 C8_8 112.0(19) . . ?
C6_8 C7_8 C2_8 122(2) . . ?
C6_8 C7_8 H7_8 118.9 . . ?
C2_8 C7_8 H7_8 118.9 . . ?
O4_8 C8_8 O3_8 123.3(18) . . ?
O4_8 C8_8 C6_8 129(2) . . ?
O3_8 C8_8 C6_8 106.9(18) . . ?
C1_8 O1_8 Cu7 120.4(12) . 11_646 ?
C1_8 O2_8 Cu8 125.8(15) . 11_646 ?
C8_8 O3_8 Cu7 119.2(12) . . ?
C8_8 O4_8 Cu8 126.4(14) . . ?
C4_8 O5_8 C9_8 118.3(8) . . ?
C10_8 C9_8 O5_8 114.6(8) . . ?
C10_8 C9_8 H9A_8 108.6 . . ?
O5_8 C9_8 H9A_8 108.6 . . ?
C10_8 C9_8 H9B_8 108.6 . . ?
O5_8 C9_8 H9B_8 108.6 . . ?
H9A_8 C9_8 H9B_8 107.6 . . ?
C9_8 C10_8 C11_8 114.8(8) . . ?
C9_8 C10_8 H10A_8 108.6 . . ?
C11_8 C10_8 H10A_8 108.6 . . ?
C9_8 C10_8 H10B_8 108.6 . . ?
C11_8 C10_8 H10B_8 108.6 . . ?
H10A_8 C10_8 H10B_8 107.5 . . ?
C12_8 C11_8 C10_8 114.5(8) . . ?
C12_8 C11_8 H11A_8 108.6 . . ?
C10_8 C11_8 H11A_8 108.6 . . ?
C12_8 C11_8 H11B_8 108.6 . . ?
C10_8 C11_8 H11B_8 108.6 . . ?
H11A_8 C11_8 H11B_8 107.6 . . ?
C13_8 C12_8 C11_8 114.9(8) . . ?
C13_8 C12_8 H12A_8 108.5 . . ?
C11_8 C12_8 H12A_8 108.5 . . ?
C13_8 C12_8 H12B_8 108.5 . . ?
C11_8 C12_8 H12B_8 108.5 . . ?
H12A_8 C12_8 H12B_8 107.5 . . ?
C14_8 C13_8 C12_8 115.0(8) . . ?
C14_8 C13_8 H13A_8 108.5 . . ?
C12_8 C13_8 H13A_8 108.5 . . ?
C14_8 C13_8 H13B_8 108.5 . . ?
C12_8 C13_8 H13B_8 108.5 . . ?
H13A_8 C13_8 H13B_8 107.5 . . ?
C13_8 C14_8 C15_8 115.1(8) . . ?
C13_8 C14_8 H14A_8 108.5 . . ?
C15_8 C14_8 H14A_8 108.5 . . ?
C13_8 C14_8 H14B_8 108.5 . . ?
C15_8 C14_8 H14B_8 108.5 . . ?
H14A_8 C14_8 H14B_8 107.5 . . ?
C14_8 C15_8 C16_8 114.3(8) . . ?
C14_8 C15_8 H15A_8 108.7 . . ?
C16_8 C15_8 H15A_8 108.7 . . ?
C14_8 C15_8 H15B_8 108.7 . . ?
C16_8 C15_8 H15B_8 108.7 . . ?
H15A_8 C15_8 H15B_8 107.6 . . ?
C15_8 C16_8 H16A_8 109.5 . . ?
C15_8 C16_8 H16B_8 109.5 . . ?
H16A_8 C16_8 H16B_8 109.5 . . ?
C15_8 C16_8 H16C_8 109.5 . . ?
H16A_8 C16_8 H16C_8 109.5 . . ?
H16B_8 C16_8 H16C_8 109.5 . . ?

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
C3_4 H3_4 O1W 0.95 2.65 3.51(3) 151.5 .

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.100



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
