# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1842443'
_audit_update_record             
;
2018-05-10 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H66 Cu3 O15'
_chemical_formula_weight         1433.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   36.2950(19)
_cell_length_b                   25.3040(8)
_cell_length_c                   20.4575(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.080(4)
_cell_angle_gamma                90.00
_cell_volume                     16875.3(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8888
_cell_measurement_theta_min      25
_cell_measurement_theta_max      75

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5904
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31467
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         71.49
_reflns_number_total             16452
_reflns_number_gt                10805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15895
_refine_ls_number_parameters     871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.1466
_refine_ls_wR_factor_ref         0.4490
_refine_ls_wR_factor_gt          0.4040
_refine_ls_goodness_of_fit_ref   1.720
_refine_ls_restrained_S_all      1.720
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.014

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O13 O 0.2326(3) 0.2744(4) 0.0414(6) 0.105(3) Uani 1 1 d . . .
Cu1 Cu 0.01993(4) -0.03287(4) 0.67456(6) 0.0445(3) Uani 1 1 d . . .
Cu2 Cu -0.10111(4) 0.41663(4) 0.44131(6) 0.0476(3) Uani 1 1 d . . .
Cu3 Cu 0.18834(4) 0.35342(5) 1.02018(6) 0.0494(4) Uani 1 1 d . . .
O14 O 0.0157(2) 0.9571(2) 0.5484(3) 0.0531(13) Uani 1 1 d . . .
C73 C 0.2659(7) 0.2878(8) 0.0475(12) 0.188(13) Uani 1 1 d . . .
H73A H 0.2861 0.2711 0.0913 0.226 Uiso 1 1 calc R . .
H73B H 0.2680 0.3255 0.0567 0.226 Uiso 1 1 calc R . .
O1 O -0.13577(19) 0.4753(2) 0.4378(3) 0.0552(14) Uani 1 1 d . . .
O3 O -0.12568(19) 0.4244(2) 0.3370(3) 0.0534(13) Uani 1 1 d . . .
O4 O -0.06906(17) 0.3568(2) 0.4414(3) 0.0478(12) Uani 1 1 d . . .
O9 O 0.17097(18) 0.3596(2) 0.9172(3) 0.0494(12) Uani 1 1 d . . .
O10 O 0.2281(2) 0.4091(3) 1.0436(3) 0.0645(17) Uani 1 1 d . . .
O11 O 0.14590(19) 0.3015(2) 0.9998(3) 0.0521(13) Uani 1 1 d . . .
O12 O 0.20405(19) 0.3544(2) 1.1229(3) 0.0537(14) Uani 1 1 d . . .
O6 O -0.01761(16) 0.02462(19) 0.6616(3) 0.0422(11) Uani 1 1 d . . .
O5 O -0.02156(19) -0.0866(2) 0.6505(3) 0.0506(13) Uani 1 1 d . . .
O8 O 0.06144(16) 0.0203(2) 0.6942(3) 0.0427(11) Uani 1 1 d . . .
O7 O 0.05877(19) -0.0901(2) 0.7055(3) 0.0518(13) Uani 1 1 d . . .
O2 O -0.08100(18) 0.4072(2) 0.5450(3) 0.0477(12) Uani 1 1 d . . .
C16 C -0.0078(3) 0.2773(3) 0.8400(4) 0.0453(16) Uani 1 1 d . . .
H16 H 0.0082 0.3035 0.8717 0.054 Uiso 1 1 calc R . .
C76 C -0.0243(3) 0.9564(3) 0.4900(4) 0.058(2) Uani 1 1 d . . .
H76A H -0.0421 0.9349 0.5033 0.070 Uiso 1 1 calc R . .
H76B H -0.0233 0.9404 0.4477 0.070 Uiso 1 1 calc R . .
C11 C -0.0407(2) 0.2920(3) 0.7740(4) 0.0431(16) Uani 1 1 d . . .
C75 C 0.0418(3) 0.9890(4) 0.5290(4) 0.056(2) Uani 1 1 d . . .
H75A H 0.0442 0.9735 0.4877 0.067 Uiso 1 1 calc R . .
H75B H 0.0690 0.9907 0.5694 0.067 Uiso 1 1 calc R . .
C12 C -0.0640(2) 0.2520(3) 0.7268(4) 0.0451(16) Uani 1 1 d . . .
H12 H -0.0859 0.2611 0.6829 0.054 Uiso 1 1 calc R . .
C13 C -0.0550(2) 0.1987(3) 0.7443(4) 0.0449(16) Uani 1 1 d . . .
C14 C -0.0221(2) 0.1859(3) 0.8112(4) 0.0427(15) Uani 1 1 d . . .
H14 H -0.0159 0.1506 0.8236 0.051 Uiso 1 1 calc R . .
C15 C 0.0015(3) 0.2245(3) 0.8591(4) 0.0437(16) Uani 1 1 d . . .
C10 C -0.0492(2) 0.3490(3) 0.7544(4) 0.0445(16) Uani 1 1 d . . .
C8 C -0.0400(3) 0.3869(3) 0.8095(5) 0.0533(19) Uani 1 1 d . . .
H8 H -0.0288 0.3766 0.8580 0.064 Uiso 1 1 calc R . .
C7 C -0.0477(3) 0.4403(4) 0.7910(5) 0.060(2) Uani 1 1 d . . .
H7 H -0.0417 0.4654 0.8274 0.072 Uiso 1 1 calc R . .
C6 C -0.0640(3) 0.4558(3) 0.7194(5) 0.059(2) Uani 1 1 d . . .
H6 H -0.0694 0.4914 0.7074 0.071 Uiso 1 1 calc R . .
C5 C -0.0724(3) 0.4184(3) 0.6650(4) 0.0470(17) Uani 1 1 d . . .
C9 C -0.0650(2) 0.3658(3) 0.6828(4) 0.0455(16) Uani 1 1 d . . .
H9 H -0.0707 0.3411 0.6460 0.055 Uiso 1 1 calc R . .
C4 C -0.0918(3) 0.4339(3) 0.5861(5) 0.0490(18) Uani 1 1 d . . .
C3 C -0.1195(3) 0.4773(3) 0.5642(5) 0.057(2) Uani 1 1 d . . .
H3 H -0.1240 0.4951 0.5998 0.068 Uiso 1 1 calc R . .
C2 C -0.1403(3) 0.4946(3) 0.4927(5) 0.056(2) Uani 1 1 d . . .
C1 C -0.1704(4) 0.5388(4) 0.4751(6) 0.075(3) Uani 1 1 d . . .
H1A H -0.1607 0.5687 0.4584 0.113 Uiso 1 1 calc R . .
H1B H -0.1734 0.5484 0.5179 0.113 Uiso 1 1 calc R . .
H1C H -0.1964 0.5277 0.4377 0.113 Uiso 1 1 calc R . .
C72 C -0.1380(4) 0.4154(4) 0.2156(6) 0.078(3) Uani 1 1 d . . .
H72A H -0.1672 0.4148 0.1986 0.117 Uiso 1 1 calc R . .
H72B H -0.1306 0.3923 0.1861 0.117 Uiso 1 1 calc R . .
H72C H -0.1293 0.4507 0.2124 0.117 Uiso 1 1 calc R . .
C71 C -0.1174(3) 0.3971(4) 0.2938(5) 0.056(2) Uani 1 1 d . . .
C70 C -0.0907(3) 0.3538(3) 0.3133(5) 0.056(2) Uani 1 1 d . . .
H70 H -0.0877 0.3356 0.2764 0.067 Uiso 1 1 calc R . .
C69 C -0.0683(3) 0.3360(3) 0.3844(4) 0.0484(17) Uani 1 1 d . . .
C57 C -0.0399(3) 0.2901(3) 0.3977(5) 0.0480(17) Uani 1 1 d . . .
C58 C -0.0056(3) 0.2879(3) 0.4647(4) 0.0473(17) Uani 1 1 d . . .
H58 H -0.0020 0.3141 0.4989 0.057 Uiso 1 1 calc R . .
C56 C -0.0465(3) 0.2515(4) 0.3468(5) 0.059(2) Uani 1 1 d . . .
H56 H -0.0691 0.2538 0.3016 0.071 Uiso 1 1 calc R . .
C55 C -0.0196(3) 0.2087(4) 0.3623(5) 0.061(2) Uani 1 1 d . . .
H55 H -0.0247 0.1819 0.3284 0.073 Uiso 1 1 calc R . .
C54 C 0.0156(3) 0.2069(3) 0.4303(5) 0.058(2) Uani 1 1 d . . .
H54 H 0.0335 0.1785 0.4405 0.069 Uiso 1 1 calc R . .
C25 C 0.1902(3) 0.3237(4) 1.1558(5) 0.056(2) Uani 1 1 d . . .
C24 C 0.1600(3) 0.2840(3) 1.1227(5) 0.0543(19) Uani 1 1 d . . .
H24 H 0.1535 0.2622 1.1527 0.065 Uiso 1 1 calc R . .
C23 C 0.1397(3) 0.2760(3) 1.0480(4) 0.0490(17) Uani 1 1 d . . .
C19 C 0.1064(3) 0.2355(3) 1.0200(4) 0.0498(18) Uani 1 1 d . . .
C18 C 0.0715(3) 0.2469(3) 0.9556(4) 0.0479(17) Uani 1 1 d . . .
H18 H 0.0702 0.2784 0.9312 0.058 Uiso 1 1 calc R . .
C17 C 0.0386(3) 0.2112(3) 0.9273(4) 0.0447(16) Uani 1 1 d . . .
C22 C 0.0420(3) 0.1646(3) 0.9654(4) 0.0532(19) Uani 1 1 d . . .
H22 H 0.0204 0.1406 0.9473 0.064 Uiso 1 1 calc R . .
C21 C 0.0759(3) 0.1527(3) 1.0285(5) 0.060(2) Uani 1 1 d . . .
H21 H 0.0770 0.1211 1.0525 0.072 Uiso 1 1 calc R . .
C67 C 0.2355(3) 0.4350(4) 0.9991(5) 0.064(2) Uani 1 1 d . . .
C66 C 0.2155(3) 0.4312(4) 0.9235(5) 0.060(2) Uani 1 1 d . . .
H66 H 0.2232 0.4542 0.8961 0.072 Uiso 1 1 calc R . .
C65 C 0.1840(3) 0.3939(3) 0.8864(5) 0.0503(18) Uani 1 1 d . . .
C61 C 0.1646(3) 0.3944(3) 0.8059(5) 0.0508(18) Uani 1 1 d . . .
C62 C 0.1624(3) 0.4402(3) 0.7640(5) 0.058(2) Uani 1 1 d . . .
H62 H 0.1733 0.4718 0.7878 0.070 Uiso 1 1 calc R . .
C63 C 0.1445(3) 0.4387(4) 0.6897(5) 0.061(2) Uani 1 1 d . . .
H63 H 0.1429 0.4691 0.6630 0.073 Uiso 1 1 calc R . .
C64 C 0.1291(3) 0.3916(4) 0.6549(5) 0.056(2) Uani 1 1 d . . .
H64 H 0.1177 0.3904 0.6044 0.068 Uiso 1 1 calc R . .
C59 C 0.1297(3) 0.3460(3) 0.6925(5) 0.0500(18) Uani 1 1 d . . .
C60 C 0.1471(3) 0.3480(3) 0.7675(5) 0.0483(17) Uani 1 1 d . . .
H60 H 0.1471 0.3177 0.7932 0.058 Uiso 1 1 calc R . .
C50 C 0.1291(3) 0.2480(3) 0.6870(4) 0.0503(18) Uani 1 1 d . . .
H50 H 0.1516 0.2483 0.7325 0.060 Uiso 1 1 calc R . .
C51 C 0.1127(3) 0.2950(3) 0.6549(5) 0.0490(17) Uani 1 1 d . . .
C52 C 0.0775(3) 0.2936(3) 0.5853(4) 0.0493(17) Uani 1 1 d . . .
H52 H 0.0657 0.3252 0.5625 0.059 Uiso 1 1 calc R . .
C49 C 0.0606(3) 0.2466(3) 0.5516(4) 0.0442(16) Uani 1 1 d . . .
C48 C 0.0787(3) 0.1992(3) 0.5860(4) 0.0490(17) Uani 1 1 d . . .
H48 H 0.0676 0.1673 0.5634 0.059 Uiso 1 1 calc R . .
C47 C 0.1134(3) 0.1988(3) 0.6543(5) 0.0501(18) Uani 1 1 d . . .
C45 C 0.1321(3) 0.1487(3) 0.6930(5) 0.0523(19) Uani 1 1 d . . .
C44 C 0.1740(3) 0.1477(3) 0.7408(5) 0.056(2) Uani 1 1 d . . .
H44 H 0.1904 0.1769 0.7448 0.067 Uiso 1 1 calc R . .
C43 C 0.1909(3) 0.1029(4) 0.7823(6) 0.068(2) Uani 1 1 d . . .
H43 H 0.2182 0.1029 0.8164 0.081 Uiso 1 1 calc R . .
C42 C 0.1674(3) 0.0586(4) 0.7733(5) 0.056(2) Uani 1 1 d . . .
H42 H 0.1796 0.0280 0.7987 0.067 Uiso 1 1 calc R . .
C41 C 0.1259(3) 0.0589(3) 0.7268(4) 0.0459(16) Uani 1 1 d . . .
C46 C 0.1086(2) 0.1050(3) 0.6875(4) 0.0446(16) Uani 1 1 d . . .
H46 H 0.0806 0.1060 0.6571 0.054 Uiso 1 1 calc R . .
C40 C 0.0994(3) 0.0117(3) 0.7168(4) 0.0448(17) Uani 1 1 d . . .
C39 C 0.1181(3) -0.0395(3) 0.7305(5) 0.0514(18) Uani 1 1 d . . .
H39 H 0.1461 -0.0415 0.7445 0.062 Uiso 1 1 calc R . .
C38 C 0.0969(3) -0.0860(3) 0.7243(4) 0.053(2) Uani 1 1 d . . .
C37 C 0.1202(3) -0.1386(4) 0.7394(6) 0.065(2) Uani 1 1 d . . .
H37A H 0.1151 -0.1584 0.7747 0.097 Uiso 1 1 calc R . .
H37B H 0.1491 -0.1318 0.7580 0.097 Uiso 1 1 calc R . .
H37C H 0.1110 -0.1586 0.6952 0.097 Uiso 1 1 calc R . .
C36 C -0.0855(4) -0.1269(4) 0.6171(8) 0.083(3) Uani 1 1 d . . .
H36A H -0.0697 -0.1573 0.6171 0.124 Uiso 1 1 calc R . .
H36B H -0.1084 -0.1232 0.5701 0.124 Uiso 1 1 calc R . .
H36C H -0.0953 -0.1312 0.6534 0.124 Uiso 1 1 calc R . .
C35 C -0.0590(3) -0.0783(3) 0.6339(5) 0.056(2) Uani 1 1 d . . .
C34 C -0.0773(3) -0.0286(3) 0.6282(5) 0.0514(19) Uani 1 1 d . . .
H34 H -0.1055 -0.0276 0.6133 0.062 Uiso 1 1 calc R . .
C33 C -0.0561(3) 0.0197(3) 0.6435(4) 0.0431(16) Uani 1 1 d . . .
C32 C -0.0790(3) 0.0693(3) 0.6393(4) 0.0466(17) Uani 1 1 d . . .
C31 C -0.0585(2) 0.1088(3) 0.6904(4) 0.0436(15) Uani 1 1 d . . .
H31 H -0.0315 0.1030 0.7247 0.052 Uiso 1 1 calc R . .
C27 C -0.0777(3) 0.1571(3) 0.6912(4) 0.0448(16) Uani 1 1 d . . .
C28 C -0.1179(3) 0.1639(3) 0.6385(5) 0.0542(19) Uani 1 1 d . . .
H28 H -0.1313 0.1956 0.6365 0.065 Uiso 1 1 calc R . .
C29 C -0.1383(3) 0.1244(4) 0.5889(5) 0.064(2) Uani 1 1 d . . .
H29 H -0.1654 0.1296 0.5550 0.077 Uiso 1 1 calc R . .
C30 C -0.1190(3) 0.0780(3) 0.5892(5) 0.059(2) Uani 1 1 d . . .
H30 H -0.1330 0.0519 0.5552 0.071 Uiso 1 1 calc R . .
C53 C 0.0241(3) 0.2467(3) 0.4828(4) 0.0486(17) Uani 1 1 d . . .
C20 C 0.1089(3) 0.1883(4) 1.0568(5) 0.059(2) Uani 1 1 d . . .
H20 H 0.1321 0.1805 1.0995 0.071 Uiso 1 1 calc R . .
C68 C 0.2692(4) 0.4762(5) 1.0315(6) 0.086(4) Uani 1 1 d . . .
H68A H 0.2644 0.4974 1.0659 0.128 Uiso 1 1 calc R . .
H68B H 0.2692 0.4983 0.9934 0.128 Uiso 1 1 calc R . .
H68C H 0.2953 0.4588 1.0557 0.128 Uiso 1 1 calc R . .
C26 C 0.2095(4) 0.3302(5) 1.2372(5) 0.076(3) Uani 1 1 d . . .
H26A H 0.2340 0.3093 1.2587 0.114 Uiso 1 1 calc R . .
H26B H 0.1906 0.3188 1.2555 0.114 Uiso 1 1 calc R . .
H26C H 0.2162 0.3667 1.2493 0.114 Uiso 1 1 calc R . .
O15 O 0.9621(2) 0.4747(3) 0.4567(4) 0.0635(16) Uani 1 1 d . . .
C78 C 0.9986(3) 0.4462(4) 0.4866(8) 0.085(4) Uani 1 1 d . . .
H78A H 0.9967 0.4168 0.4548 0.102 Uiso 1 1 calc R . .
H78B H 1.0027 0.4319 0.5332 0.102 Uiso 1 1 calc R . .
C77 C 0.9640(4) 0.5187(5) 0.5028(9) 0.093(4) Uani 1 1 d . . .
H77A H 0.9669 0.5060 0.5496 0.112 Uiso 1 1 calc R . .
H77B H 0.9389 0.5393 0.4805 0.112 Uiso 1 1 calc R . .
C74 C 0.2211(6) 0.2212(5) 0.0079(11) 0.123(7) Uani 1 1 d . . .
H74A H 0.2332 0.1946 0.0455 0.148 Uiso 1 1 calc R . .
H74B H 0.1915 0.2174 -0.0128 0.148 Uiso 1 1 calc R . .


_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
O13 C73 1.206(18) . ?
O13 C74 1.485(14) . ?
Cu1 O7 1.923(6) . ?
Cu1 O5 1.925(6) . ?
Cu1 O8 1.926(5) . ?
Cu1 O6 1.930(5) . ?
Cu2 O4 1.909(5) . ?
Cu2 O1 1.927(6) . ?
Cu2 O3 1.927(6) . ?
Cu2 O2 1.930(5) . ?
Cu3 O12 1.921(6) . ?
Cu3 O10 1.920(6) . ?
Cu3 O9 1.922(5) . ?
Cu3 O11 1.926(6) . ?
O14 C76 1.417(11) . ?
O14 C75 1.429(11) . ?
C73 C74 1.42(2) 7 ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
O1 C2 1.301(11) . ?
O3 C71 1.260(11) . ?
O4 C69 1.291(10) . ?
O9 C65 1.281(10) . ?
O10 C67 1.245(12) . ?
O11 C23 1.276(10) . ?
O12 C25 1.268(11) . ?
O6 C33 1.285(10) . ?
O5 C35 1.264(12) . ?
O8 C40 1.264(10) . ?
O7 C38 1.266(12) . ?
O2 C4 1.268(10) . ?
C16 C15 1.393(11) . ?
C16 C11 1.403(11) . ?
C16 H16 0.9300 . ?
C76 C75 1.499(13) 5_576 ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C11 C12 1.397(11) . ?
C11 C10 1.494(11) . ?
C75 C76 1.499(13) 5_576 ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C12 C13 1.397(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.403(11) . ?
C13 C27 1.477(11) . ?
C14 C15 1.380(11) . ?
C14 H14 0.9300 . ?
C15 C17 1.491(11) . ?
C10 C9 1.384(11) . ?
C10 C8 1.403(11) . ?
C8 C7 1.396(12) . ?
C8 H8 0.9300 . ?
C7 C6 1.375(14) . ?
C7 H7 0.9300 . ?
C6 C5 1.388(12) . ?
C6 H6 0.9300 . ?
C5 C9 1.375(11) . ?
C5 C4 1.503(12) . ?
C9 H9 0.9300 . ?
C4 C3 1.422(12) . ?
C3 C2 1.389(13) . ?
C3 H3 0.9300 . ?
C2 C1 1.490(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C72 C71 1.510(13) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C71 C70 1.400(13) . ?
C70 C69 1.392(12) . ?
C70 H70 0.9300 . ?
C69 C57 1.496(11) . ?
C57 C56 1.370(12) . ?
C57 C58 1.389(12) . ?
C58 C53 1.428(12) . ?
C58 H58 0.9300 . ?
C56 C55 1.397(13) . ?
C56 H56 0.9300 . ?
C55 C54 1.416(13) . ?
C55 H55 0.9300 . ?
C54 C53 1.405(11) . ?
C54 H54 0.9300 . ?
C25 C24 1.419(12) . ?
C25 C26 1.504(12) . ?
C24 C23 1.390(12) . ?
C24 H24 0.9300 . ?
C23 C19 1.496(12) . ?
C19 C20 1.393(12) . ?
C19 C18 1.397(12) . ?
C18 C17 1.405(12) . ?
C18 H18 0.9300 . ?
C17 C22 1.388(12) . ?
C22 C21 1.369(13) . ?
C22 H22 0.9300 . ?
C21 C20 1.406(13) . ?
C21 H21 0.9300 . ?
C67 C66 1.393(13) . ?
C67 C68 1.517(14) . ?
C66 C65 1.418(12) . ?
C66 H66 0.9300 . ?
C65 C61 1.479(12) . ?
C61 C60 1.399(12) . ?
C61 C62 1.422(12) . ?
C62 C63 1.367(14) . ?
C62 H62 0.9300 . ?
C63 C64 1.376(13) . ?
C63 H63 0.9300 . ?
C64 C59 1.381(12) . ?
C64 H64 0.9300 . ?
C59 C60 1.379(12) . ?
C59 C51 1.489(11) . ?
C60 H60 0.9300 . ?
C50 C51 1.365(12) . ?
C50 C47 1.411(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.436(12) . ?
C52 C49 1.373(11) . ?
C52 H52 0.9300 . ?
C49 C48 1.400(11) . ?
C49 C53 1.449(12) . ?
C48 C47 1.410(12) . ?
C48 H48 0.9300 . ?
C47 C45 1.489(12) . ?
C45 C46 1.372(12) . ?
C45 C44 1.400(13) . ?
C44 C43 1.386(14) . ?
C44 H44 0.9300 . ?
C43 C42 1.369(14) . ?
C43 H43 0.9300 . ?
C42 C41 1.383(12) . ?
C42 H42 0.9300 . ?
C41 C46 1.398(11) . ?
C41 C40 1.492(11) . ?
C46 H46 0.9300 . ?
C40 C39 1.432(11) . ?
C39 C38 1.380(13) . ?
C39 H39 0.9300 . ?
C38 C37 1.536(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 C35 1.506(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 C34 1.403(12) . ?
C34 C33 1.404(11) . ?
C34 H34 0.9300 . ?
C33 C32 1.486(11) . ?
C32 C30 1.378(12) . ?
C32 C31 1.401(11) . ?
C31 C27 1.413(11) . ?
C31 H31 0.9300 . ?
C27 C28 1.390(12) . ?
C28 C29 1.383(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(14) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C20 H20 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O15 C78 1.389(13) . ?
O15 C77 1.444(15) . ?
C78 C77 1.557(15) 5_766 ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C77 C78 1.557(15) 5_766 ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C74 C73 1.42(2) 7 ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?

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
C73 O13 C74 111.6(13) . . ?
O7 Cu1 O5 86.0(3) . . ?
O7 Cu1 O8 93.7(2) . . ?
O5 Cu1 O8 177.2(2) . . ?
O7 Cu1 O6 169.6(2) . . ?
O5 Cu1 O6 94.1(2) . . ?
O8 Cu1 O6 86.7(2) . . ?
O4 Cu2 O1 177.2(3) . . ?
O4 Cu2 O3 93.9(3) . . ?
O1 Cu2 O3 84.4(3) . . ?
O4 Cu2 O2 88.0(2) . . ?
O1 Cu2 O2 93.5(2) . . ?
O3 Cu2 O2 175.2(3) . . ?
O12 Cu3 O10 83.6(3) . . ?
O12 Cu3 O9 174.3(3) . . ?
O10 Cu3 O9 93.6(3) . . ?
O12 Cu3 O11 94.0(2) . . ?
O10 Cu3 O11 175.1(3) . . ?
O9 Cu3 O11 88.4(2) . . ?
C76 O14 C75 109.3(6) . . ?
O13 C73 C74 122.7(16) . 7 ?
O13 C73 H73A 106.7 . . ?
C74 C73 H73A 106.6 7 . ?
O13 C73 H73B 106.7 . . ?
C74 C73 H73B 106.7 7 . ?
H73A C73 H73B 106.6 . . ?
C2 O1 Cu2 125.9(6) . . ?
C71 O3 Cu2 125.8(6) . . ?
C69 O4 Cu2 125.2(5) . . ?
C65 O9 Cu3 125.5(5) . . ?
C67 O10 Cu3 125.8(6) . . ?
C23 O11 Cu3 124.9(5) . . ?
C25 O12 Cu3 125.3(5) . . ?
C33 O6 Cu1 125.4(5) . . ?
C35 O5 Cu1 125.3(5) . . ?
C40 O8 Cu1 125.7(5) . . ?
C38 O7 Cu1 125.7(5) . . ?
C4 O2 Cu2 125.8(5) . . ?
C15 C16 C11 121.5(7) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
O14 C76 C75 111.6(7) . 5_576 ?
O14 C76 H76A 109.3 . . ?
C75 C76 H76A 109.3 5_576 . ?
O14 C76 H76B 109.3 . . ?
C75 C76 H76B 109.3 5_576 . ?
H76A C76 H76B 108.0 . . ?
C12 C11 C16 118.3(7) . . ?
C12 C11 C10 121.5(7) . . ?
C16 C11 C10 120.2(7) . . ?
O14 C75 C76 109.6(8) . 5_576 ?
O14 C75 H75A 109.7 . . ?
C76 C75 H75A 109.7 5_576 . ?
O14 C75 H75B 109.7 . . ?
C76 C75 H75B 109.7 5_576 . ?
H75A C75 H75B 108.2 . . ?
C11 C12 C13 121.3(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 118.4(7) . . ?
C12 C13 C27 120.5(7) . . ?
C14 C13 C27 120.9(7) . . ?
C15 C14 C13 121.7(7) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 118.8(7) . . ?
C14 C15 C17 121.9(7) . . ?
C16 C15 C17 119.1(7) . . ?
C9 C10 C8 118.8(7) . . ?
C9 C10 C11 121.4(7) . . ?
C8 C10 C11 119.7(7) . . ?
C7 C8 C10 119.6(8) . . ?
C7 C8 H8 120.2 . . ?
C10 C8 H8 120.2 . . ?
C6 C7 C8 120.4(8) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C6 C5 119.9(8) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C9 C5 C6 120.0(8) . . ?
C9 C5 C4 118.8(7) . . ?
C6 C5 C4 121.1(7) . . ?
C5 C9 C10 121.2(7) . . ?
C5 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
O2 C4 C3 125.9(8) . . ?
O2 C4 C5 116.0(7) . . ?
C3 C4 C5 118.2(7) . . ?
C2 C3 C4 123.8(8) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
O1 C2 C3 125.0(8) . . ?
O1 C2 C1 115.5(8) . . ?
C3 C2 C1 119.5(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O3 C71 C70 125.3(8) . . ?
O3 C71 C72 114.6(9) . . ?
C70 C71 C72 120.1(9) . . ?
C69 C70 C71 124.4(8) . . ?
C69 C70 H70 117.8 . . ?
C71 C70 H70 117.8 . . ?
O4 C69 C70 125.3(8) . . ?
O4 C69 C57 116.0(7) . . ?
C70 C69 C57 118.7(8) . . ?
C56 C57 C58 120.2(8) . . ?
C56 C57 C69 122.6(8) . . ?
C58 C57 C69 117.2(7) . . ?
C57 C58 C53 122.1(7) . . ?
C57 C58 H58 118.9 . . ?
C53 C58 H58 118.9 . . ?
C57 C56 C55 120.6(9) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C55 C54 119.1(8) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C53 C54 C55 121.8(8) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
O12 C25 C24 125.7(8) . . ?
O12 C25 C26 114.8(8) . . ?
C24 C25 C26 119.5(9) . . ?
C23 C24 C25 123.5(8) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 H24 118.2 . . ?
O11 C23 C24 126.1(8) . . ?
O11 C23 C19 115.9(7) . . ?
C24 C23 C19 117.9(7) . . ?
C20 C19 C18 120.2(8) . . ?
C20 C19 C23 122.0(8) . . ?
C18 C19 C23 117.7(7) . . ?
C19 C18 C17 120.7(8) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C22 C17 C18 117.7(8) . . ?
C22 C17 C15 122.5(7) . . ?
C18 C17 C15 119.8(7) . . ?
C21 C22 C17 122.5(8) . . ?
C21 C22 H22 118.7 . . ?
C17 C22 H22 118.8 . . ?
C22 C21 C20 119.8(8) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
O10 C67 C66 126.9(9) . . ?
O10 C67 C68 115.7(9) . . ?
C66 C67 C68 117.3(10) . . ?
C67 C66 C65 123.0(9) . . ?
C67 C66 H66 118.5 . . ?
C65 C66 H66 118.5 . . ?
O9 C65 C66 125.0(8) . . ?
O9 C65 C61 117.0(7) . . ?
C66 C65 C61 118.0(8) . . ?
C60 C61 C62 117.0(8) . . ?
C60 C61 C65 119.7(7) . . ?
C62 C61 C65 123.3(8) . . ?
C63 C62 C61 121.4(8) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.0(8) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C63 C64 C59 122.3(8) . . ?
C63 C64 H64 118.8 . . ?
C59 C64 H64 118.9 . . ?
C64 C59 C60 118.4(8) . . ?
C64 C59 C51 122.3(8) . . ?
C60 C59 C51 119.4(7) . . ?
C59 C60 C61 121.9(7) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 H60 119.1 . . ?
C51 C50 C47 122.8(8) . . ?
C51 C50 H50 118.6 . . ?
C47 C50 H50 118.6 . . ?
C50 C51 C52 117.7(8) . . ?
C50 C51 C59 120.8(8) . . ?
C52 C51 C59 121.5(8) . . ?
C49 C52 C51 121.7(7) . . ?
C49 C52 H52 119.1 . . ?
C51 C52 H52 119.2 . . ?
C52 C49 C48 118.8(7) . . ?
C52 C49 C53 120.1(7) . . ?
C48 C49 C53 121.1(7) . . ?
C49 C48 C47 121.5(7) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C47 C50 117.5(8) . . ?
C48 C47 C45 122.3(8) . . ?
C50 C47 C45 120.2(8) . . ?
C46 C45 C44 119.1(8) . . ?
C46 C45 C47 121.4(8) . . ?
C44 C45 C47 119.3(8) . . ?
C43 C44 C45 119.7(9) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C42 C43 C44 120.4(9) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C42 C41 120.8(9) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C41 C46 118.5(8) . . ?
C42 C41 C40 122.2(7) . . ?
C46 C41 C40 119.3(7) . . ?
C45 C46 C41 121.4(8) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
O8 C40 C39 124.9(8) . . ?
O8 C40 C41 116.6(7) . . ?
C39 C40 C41 118.4(8) . . ?
C38 C39 C40 123.8(8) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
O7 C38 C39 126.0(8) . . ?
O7 C38 C37 115.0(8) . . ?
C39 C38 C37 119.0(9) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C35 C34 125.9(8) . . ?
O5 C35 C36 115.3(8) . . ?
C34 C35 C36 118.7(9) . . ?
C33 C34 C35 124.5(9) . . ?
C33 C34 H34 117.7 . . ?
C35 C34 H34 117.7 . . ?
O6 C33 C34 124.7(7) . . ?
O6 C33 C32 116.4(6) . . ?
C34 C33 C32 118.9(8) . . ?
C30 C32 C31 118.9(8) . . ?
C30 C32 C33 123.8(7) . . ?
C31 C32 C33 117.3(7) . . ?
C32 C31 C27 121.5(8) . . ?
C32 C31 H31 119.3 . . ?
C27 C31 H31 119.3 . . ?
C28 C27 C31 116.9(7) . . ?
C28 C27 C13 122.7(7) . . ?
C31 C27 C13 120.3(7) . . ?
C29 C28 C27 121.4(8) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 120.6(9) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C32 120.7(8) . . ?
C29 C30 H30 119.7 . . ?
C32 C30 H30 119.7 . . ?
C54 C53 C58 116.0(8) . . ?
C54 C53 C49 122.8(8) . . ?
C58 C53 C49 121.2(7) . . ?
C19 C20 C21 119.0(9) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.4 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C78 O15 C77 110.6(9) . . ?
O15 C78 C77 111.7(9) . 5_766 ?
O15 C78 H78A 109.3 . . ?
C77 C78 H78A 109.3 5_766 . ?
O15 C78 H78B 109.3 . . ?
C77 C78 H78B 109.2 5_766 . ?
H78A C78 H78B 107.9 . . ?
O15 C77 C78 108.5(11) . 5_766 ?
O15 C77 H77A 110.0 . . ?
C78 C77 H77A 110.0 5_766 . ?
O15 C77 H77B 110.0 . . ?
C78 C77 H77B 110.0 5_766 . ?
H77A C77 H77B 108.4 . . ?
C73 C74 O13 112.8(12) 7 . ?
C73 C74 H74A 109.0 7 . ?
O13 C74 H74A 109.0 . . ?
C73 C74 H74B 109.1 7 . ?
O13 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C74 O13 C73 C74 42(4) . . . 7 ?
O4 Cu2 O1 C2 121(5) . . . . ?
O3 Cu2 O1 C2 174.0(7) . . . . ?
O2 Cu2 O1 C2 -1.6(7) . . . . ?
O4 Cu2 O3 C71 -3.4(7) . . . . ?
O1 Cu2 O3 C71 178.8(8) . . . . ?
O2 Cu2 O3 C71 -116(3) . . . . ?
O1 Cu2 O4 C69 54(6) . . . . ?
O3 Cu2 O4 C69 1.2(6) . . . . ?
O2 Cu2 O4 C69 176.8(6) . . . . ?
O12 Cu3 O9 C65 57(3) . . . . ?
O10 Cu3 O9 C65 -3.1(7) . . . . ?
O11 Cu3 O9 C65 172.4(7) . . . . ?
O12 Cu3 O10 C67 -175.7(9) . . . . ?
O9 Cu3 O10 C67 -0.6(9) . . . . ?
O11 Cu3 O10 C67 -114(3) . . . . ?
O12 Cu3 O11 C23 -8.2(7) . . . . ?
O10 Cu3 O11 C23 -69(3) . . . . ?
O9 Cu3 O11 C23 176.9(7) . . . . ?
O10 Cu3 O12 C25 -178.2(8) . . . . ?
O9 Cu3 O12 C25 121(3) . . . . ?
O11 Cu3 O12 C25 6.2(7) . . . . ?
O7 Cu1 O6 C33 -89.7(14) . . . . ?
O5 Cu1 O6 C33 0.6(5) . . . . ?
O8 Cu1 O6 C33 178.0(5) . . . . ?
O7 Cu1 O5 C35 169.1(7) . . . . ?
O8 Cu1 O5 C35 -108(5) . . . . ?
O6 Cu1 O5 C35 -0.5(7) . . . . ?
O7 Cu1 O8 C40 2.4(6) . . . . ?
O5 Cu1 O8 C40 -80(5) . . . . ?
O6 Cu1 O8 C40 172.0(6) . . . . ?
O5 Cu1 O7 C38 172.2(7) . . . . ?
O8 Cu1 O7 C38 -5.0(7) . . . . ?
O6 Cu1 O7 C38 -96.7(15) . . . . ?
O4 Cu2 O2 C4 -176.0(7) . . . . ?
O1 Cu2 O2 C4 1.7(7) . . . . ?
O3 Cu2 O2 C4 -63(3) . . . . ?
C75 O14 C76 C75 -58.5(10) . . . 5_576 ?
C15 C16 C11 C12 -0.8(11) . . . . ?
C15 C16 C11 C10 -178.6(7) . . . . ?
C76 O14 C75 C76 57.4(9) . . . 5_576 ?
C16 C11 C12 C13 -0.1(11) . . . . ?
C10 C11 C12 C13 177.7(7) . . . . ?
C11 C12 C13 C14 0.8(11) . . . . ?
C11 C12 C13 C27 -175.0(7) . . . . ?
C12 C13 C14 C15 -0.6(11) . . . . ?
C27 C13 C14 C15 175.1(7) . . . . ?
C13 C14 C15 C16 -0.2(11) . . . . ?
C13 C14 C15 C17 -174.7(7) . . . . ?
C11 C16 C15 C14 0.9(11) . . . . ?
C11 C16 C15 C17 175.6(7) . . . . ?
C12 C11 C10 C9 -30.8(11) . . . . ?
C16 C11 C10 C9 147.0(7) . . . . ?
C12 C11 C10 C8 151.3(8) . . . . ?
C16 C11 C10 C8 -31.0(11) . . . . ?
C9 C10 C8 C7 1.4(13) . . . . ?
C11 C10 C8 C7 179.4(8) . . . . ?
C10 C8 C7 C6 -0.4(15) . . . . ?
C8 C7 C6 C5 -0.8(16) . . . . ?
C7 C6 C5 C9 0.9(14) . . . . ?
C7 C6 C5 C4 177.5(9) . . . . ?
C6 C5 C9 C10 0.1(13) . . . . ?
C4 C5 C9 C10 -176.5(7) . . . . ?
C8 C10 C9 C5 -1.3(12) . . . . ?
C11 C10 C9 C5 -179.3(8) . . . . ?
Cu2 O2 C4 C3 -2.8(12) . . . . ?
Cu2 O2 C4 C5 178.8(5) . . . . ?
C9 C5 C4 O2 -36.5(11) . . . . ?
C6 C5 C4 O2 146.9(8) . . . . ?
C9 C5 C4 C3 144.9(8) . . . . ?
C6 C5 C4 C3 -31.7(12) . . . . ?
O2 C4 C3 C2 3.5(15) . . . . ?
C5 C4 C3 C2 -178.1(8) . . . . ?
Cu2 O1 C2 C3 2.7(13) . . . . ?
Cu2 O1 C2 C1 -177.5(7) . . . . ?
C4 C3 C2 O1 -3.4(15) . . . . ?
C4 C3 C2 C1 176.8(9) . . . . ?
Cu2 O3 C71 C70 4.4(13) . . . . ?
Cu2 O3 C71 C72 -174.0(7) . . . . ?
O3 C71 C70 C69 -2.4(16) . . . . ?
C72 C71 C70 C69 175.8(10) . . . . ?
Cu2 O4 C69 C70 0.1(12) . . . . ?
Cu2 O4 C69 C57 178.2(5) . . . . ?
C71 C70 C69 O4 0.0(15) . . . . ?
C71 C70 C69 C57 -178.1(8) . . . . ?
O4 C69 C57 C56 153.1(8) . . . . ?
C70 C69 C57 C56 -28.6(12) . . . . ?
O4 C69 C57 C58 -27.3(10) . . . . ?
C70 C69 C57 C58 151.0(8) . . . . ?
C56 C57 C58 C53 1.2(13) . . . . ?
C69 C57 C58 C53 -178.3(7) . . . . ?
C58 C57 C56 C55 1.9(14) . . . . ?
C69 C57 C56 C55 -178.5(8) . . . . ?
C57 C56 C55 C54 -2.6(15) . . . . ?
C56 C55 C54 C53 0.3(15) . . . . ?
Cu3 O12 C25 C24 -1.4(13) . . . . ?
Cu3 O12 C25 C26 176.2(7) . . . . ?
O12 C25 C24 C23 -4.3(16) . . . . ?
C26 C25 C24 C23 178.2(9) . . . . ?
Cu3 O11 C23 C24 5.5(13) . . . . ?
Cu3 O11 C23 C19 -177.1(5) . . . . ?
C25 C24 C23 O11 2.0(15) . . . . ?
C25 C24 C23 C19 -175.4(8) . . . . ?
O11 C23 C19 C20 145.1(9) . . . . ?
C24 C23 C19 C20 -37.3(12) . . . . ?
O11 C23 C19 C18 -36.2(11) . . . . ?
C24 C23 C19 C18 141.4(8) . . . . ?
C20 C19 C18 C17 0.4(12) . . . . ?
C23 C19 C18 C17 -178.3(7) . . . . ?
C19 C18 C17 C22 -0.2(11) . . . . ?
C19 C18 C17 C15 179.2(7) . . . . ?
C14 C15 C17 C22 -31.4(11) . . . . ?
C16 C15 C17 C22 154.1(8) . . . . ?
C14 C15 C17 C18 149.3(7) . . . . ?
C16 C15 C17 C18 -25.2(10) . . . . ?
C18 C17 C22 C21 0.0(13) . . . . ?
C15 C17 C22 C21 -179.3(8) . . . . ?
C17 C22 C21 C20 -0.1(15) . . . . ?
Cu3 O10 C67 C66 3.6(17) . . . . ?
Cu3 O10 C67 C68 -178.6(8) . . . . ?
O10 C67 C66 C65 -3.2(18) . . . . ?
C68 C67 C66 C65 179.0(10) . . . . ?
Cu3 O9 C65 C66 4.2(13) . . . . ?
Cu3 O9 C65 C61 -175.8(5) . . . . ?
C67 C66 C65 O9 -1.0(16) . . . . ?
C67 C66 C65 C61 179.0(9) . . . . ?
O9 C65 C61 C60 -26.6(12) . . . . ?
C66 C65 C61 C60 153.4(8) . . . . ?
O9 C65 C61 C62 153.3(9) . . . . ?
C66 C65 C61 C62 -26.7(13) . . . . ?
C60 C61 C62 C63 -1.0(14) . . . . ?
C65 C61 C62 C63 179.2(9) . . . . ?
C61 C62 C63 C64 -1.1(16) . . . . ?
C62 C63 C64 C59 2.0(16) . . . . ?
C63 C64 C59 C60 -0.8(14) . . . . ?
C63 C64 C59 C51 179.6(9) . . . . ?
C64 C59 C60 C61 -1.4(13) . . . . ?
C51 C59 C60 C61 178.2(8) . . . . ?
C62 C61 C60 C59 2.3(13) . . . . ?
C65 C61 C60 C59 -177.9(8) . . . . ?
C47 C50 C51 C52 1.2(12) . . . . ?
C47 C50 C51 C59 178.4(8) . . . . ?
C64 C59 C51 C50 149.0(9) . . . . ?
C60 C59 C51 C50 -30.7(12) . . . . ?
C64 C59 C51 C52 -34.0(13) . . . . ?
C60 C59 C51 C52 146.4(8) . . . . ?
C50 C51 C52 C49 -0.2(12) . . . . ?
C59 C51 C52 C49 -177.4(7) . . . . ?
C51 C52 C49 C48 -0.6(12) . . . . ?
C51 C52 C49 C53 177.6(7) . . . . ?
C52 C49 C48 C47 0.4(11) . . . . ?
C53 C49 C48 C47 -177.8(7) . . . . ?
C49 C48 C47 C50 0.5(12) . . . . ?
C49 C48 C47 C45 177.8(7) . . . . ?
C51 C50 C47 C48 -1.4(12) . . . . ?
C51 C50 C47 C45 -178.7(8) . . . . ?
C48 C47 C45 C46 -33.3(12) . . . . ?
C50 C47 C45 C46 143.9(8) . . . . ?
C48 C47 C45 C44 152.4(8) . . . . ?
C50 C47 C45 C44 -30.4(12) . . . . ?
C46 C45 C44 C43 -0.6(13) . . . . ?
C47 C45 C44 C43 173.9(9) . . . . ?
C45 C44 C43 C42 4.1(15) . . . . ?
C44 C43 C42 C41 -4.8(15) . . . . ?
C43 C42 C41 C46 1.8(13) . . . . ?
C43 C42 C41 C40 -178.8(8) . . . . ?
C44 C45 C46 C41 -2.3(12) . . . . ?
C47 C45 C46 C41 -176.7(7) . . . . ?
C42 C41 C46 C45 1.7(12) . . . . ?
C40 C41 C46 C45 -177.6(7) . . . . ?
Cu1 O8 C40 C39 1.1(10) . . . . ?
Cu1 O8 C40 C41 178.7(4) . . . . ?
C42 C41 C40 O8 156.8(7) . . . . ?
C46 C41 C40 O8 -23.9(10) . . . . ?
C42 C41 C40 C39 -25.4(11) . . . . ?
C46 C41 C40 C39 153.9(7) . . . . ?
O8 C40 C39 C38 -3.5(12) . . . . ?
C41 C40 C39 C38 178.9(7) . . . . ?
Cu1 O7 C38 C39 4.3(12) . . . . ?
Cu1 O7 C38 C37 -174.3(6) . . . . ?
C40 C39 C38 O7 0.5(14) . . . . ?
C40 C39 C38 C37 179.2(8) . . . . ?
Cu1 O5 C35 C34 1.8(12) . . . . ?
Cu1 O5 C35 C36 179.9(7) . . . . ?
O5 C35 C34 C33 -3.1(14) . . . . ?
C36 C35 C34 C33 178.9(9) . . . . ?
Cu1 O6 C33 C34 -1.9(10) . . . . ?
Cu1 O6 C33 C32 177.8(4) . . . . ?
C35 C34 C33 O6 3.2(12) . . . . ?
C35 C34 C33 C32 -176.6(7) . . . . ?
O6 C33 C32 C30 144.9(8) . . . . ?
C34 C33 C32 C30 -35.4(11) . . . . ?
O6 C33 C32 C31 -36.3(9) . . . . ?
C34 C33 C32 C31 143.4(7) . . . . ?
C30 C32 C31 C27 -0.6(12) . . . . ?
C33 C32 C31 C27 -179.5(7) . . . . ?
C32 C31 C27 C28 -0.5(11) . . . . ?
C32 C31 C27 C13 -178.1(7) . . . . ?
C12 C13 C27 C28 -28.3(11) . . . . ?
C14 C13 C27 C28 156.1(8) . . . . ?
C12 C13 C27 C31 149.1(7) . . . . ?
C14 C13 C27 C31 -26.5(11) . . . . ?
C31 C27 C28 C29 1.7(13) . . . . ?
C13 C27 C28 C29 179.2(9) . . . . ?
C27 C28 C29 C30 -1.7(16) . . . . ?
C28 C29 C30 C32 0.5(16) . . . . ?
C31 C32 C30 C29 0.6(14) . . . . ?
C33 C32 C30 C29 179.4(8) . . . . ?
C55 C54 C53 C58 2.7(13) . . . . ?
C55 C54 C53 C49 -177.8(9) . . . . ?
C57 C58 C53 C54 -3.4(12) . . . . ?
C57 C58 C53 C49 177.0(7) . . . . ?
C52 C49 C53 C54 150.4(8) . . . . ?
C48 C49 C53 C54 -31.5(12) . . . . ?
C52 C49 C53 C58 -30.1(11) . . . . ?
C48 C49 C53 C58 148.1(8) . . . . ?
C18 C19 C20 C21 -0.5(13) . . . . ?
C23 C19 C20 C21 178.2(8) . . . . ?
C22 C21 C20 C19 0.3(14) . . . . ?
C77 O15 C78 C77 -59.0(17) . . . 5_766 ?
C78 O15 C77 C78 57.1(15) . . . 5_766 ?
C73 O13 C74 C73 -37(4) . . . 7 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        71.49
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         3.789
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.232
# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.750 0.000 383 62 ' '
2 0.750 0.250 0.000 383 62 ' '
3 0.185 0.110 0.115 33 8 ' '
4 0.685 0.610 0.115 33 8 ' '
5 0.169 0.665 0.088 6 1 ' '
6 0.669 0.165 0.088 6 1 ' '
7 0.500 0.864 0.250 157 44 ' '
8 1.000 0.364 0.250 157 44 ' '
9 0.239 0.568 0.241 7 2 ' '
10 0.739 0.068 0.241 7 2 ' '
11 0.261 0.068 0.259 7 2 ' '
12 0.761 0.568 0.259 7 2 ' '
13 0.250 0.250 0.500 383 61 ' '
14 0.750 0.750 0.500 383 61 ' '
15 0.315 0.610 0.385 33 8 ' '
16 0.815 0.110 0.385 33 8 ' '
17 0.331 0.165 0.412 6 0 ' '
18 0.831 0.665 0.412 6 0 ' '
19 0.185 0.890 0.615 33 6 ' '
20 0.685 0.390 0.615 33 6 ' '
21 0.169 0.335 0.588 6 1 ' '
22 0.669 0.835 0.588 6 1 ' '
23 0.500 0.136 0.750 157 44 ' '
24 1.000 0.636 0.750 157 44 ' '
25 0.239 0.432 0.741 7 2 ' '
26 0.739 0.932 0.741 7 2 ' '
27 0.261 0.932 0.759 7 2 ' '
28 0.761 0.432 0.759 7 2 ' '
29 0.315 0.390 0.885 33 7 ' '
30 0.815 0.890 0.885 33 7 ' '
31 0.331 0.835 0.912 6 1 ' '
32 0.831 0.335 0.912 6 1 ' '
_platon_squeeze_details          
; 
;
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1848381'
_audit_update_record             
;
2018-06-10 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150 H103 Cl12 Cu6 O24 '
_chemical_formula_weight         3096.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.5003(10)
_cell_length_b                   22.2603(15)
_cell_length_c                   22.4658(13)
_cell_angle_alpha                62.026(6)
_cell_angle_beta                 88.050(4)
_cell_angle_gamma                65.547(6)
_cell_volume                     7682.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8888
_cell_measurement_theta_min      25
_cell_measurement_theta_max      75

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3146
_exptl_absorpt_coefficient_mu    3.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         8888
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  2
_diffrn_standards_decay_%        95
_diffrn_reflns_number            56498
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         70.94
_reflns_number_total             28938
_reflns_number_gt                14345
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         28938
_refine_ls_number_parameters     1741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2475
_refine_ls_R_factor_gt           0.1700
_refine_ls_wR_factor_ref         0.3176
_refine_ls_wR_factor_gt          0.4702
_refine_ls_goodness_of_fit_ref   1.625
_refine_ls_restrained_S_all      1.625
_refine_ls_shift/su_max          0.0954
_refine_ls_shift/su_mean         0.0318

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61442(10) -0.02674(11) 0.47803(9) 0.0475(5) Uani 1 1 d . . .
Cu3 Cu 0.81045(12) -0.13019(11) 1.05390(10) 0.0538(5) Uani 1 1 d . . .
Cu2 Cu 0.40574(12) 0.50029(11) 0.55041(11) 0.0575(5) Uani 1 1 d . . .
O4 O 0.5990(5) -0.0529(5) 0.5702(4) 0.052(2) Uani 1 1 d . . .
O1 O 0.6283(5) -0.0027(5) 0.3855(4) 0.053(2) Uani 1 1 d . . .
O2 O 0.6518(5) 0.0397(5) 0.4795(4) 0.050(2) Uani 1 1 d . . .
O9 O 0.8364(5) -0.1123(5) 0.9662(4) 0.052(2) Uani 1 1 d . . .
O11 O 0.7901(6) -0.1394(7) 1.1406(5) 0.071(3) Uani 1 1 d . . .
O3 O 0.5778(5) -0.0930(5) 0.4738(5) 0.054(2) Uani 1 1 d . . .
O5 O 0.3837(5) 0.4172(5) 0.5674(5) 0.059(2) Uani 1 1 d . . .
O12 O 0.7095(5) -0.0536(5) 1.0064(4) 0.056(2) Uani 1 1 d . . .
O10 O 0.9044(6) -0.2191(6) 1.1047(5) 0.064(3) Uani 1 1 d . . .
O7 O 0.4253(6) 0.5859(5) 0.5289(5) 0.062(2) Uani 1 1 d . . .
C54 C 0.5303(7) -0.0584(7) 0.7517(6) 0.044(3) Uani 1 1 d . . .
C51 C 0.5076(7) 0.0129(7) 0.8170(6) 0.042(3) Uani 1 1 d . . .
H51 H 0.5411 -0.0320 0.8557 0.051 Uiso 1 1 calc R . .
O8 O 0.5056(6) 0.4274(5) 0.6060(5) 0.062(3) Uani 1 1 d . . .
C52 C 0.4420(7) 0.0782(7) 0.6998(6) 0.047(3) Uani 1 1 d . . .
H52 H 0.4309 0.0772 0.6605 0.056 Uiso 1 1 calc R . .
C4 C 0.6639(7) 0.0903(7) 0.4254(6) 0.046(3) Uani 1 1 d . . .
C9 C 0.7312(7) 0.1655(7) 0.5207(6) 0.045(3) Uani 1 1 d . . .
C65 C 0.4914(7) 0.0848(7) 0.8799(6) 0.045(3) Uani 1 1 d . . .
C13 C 0.8197(6) 0.0501(7) 0.7105(6) 0.042(3) Uani 1 1 d . . .
C11 C 0.7559(7) 0.1453(7) 0.5910(6) 0.043(3) Uani 1 1 d . . .
C14 C 0.7989(7) 0.1086(7) 0.7255(6) 0.042(3) Uani 1 1 d . . .
H14 H 0.8140 0.0966 0.7701 0.050 Uiso 1 1 calc R . .
C50 C 0.4746(7) 0.0801(7) 0.8193(6) 0.046(3) Uani 1 1 d . . .
C29 C 0.9058(7) -0.0875(7) 0.7466(6) 0.045(3) Uani 1 1 d . . .
H29 H 0.9063 -0.0727 0.7005 0.054 Uiso 1 1 calc R . .
C28 C 0.8626(7) -0.0316(7) 0.7646(7) 0.047(3) Uani 1 1 d . . .
C17 C 0.7309(8) 0.2478(7) 0.6895(7) 0.052(3) Uani 1 1 d . . .
C69 C 0.5806(7) 0.0391(7) 0.9814(6) 0.046(3) Uani 1 1 d . . .
C53 C 0.4916(7) 0.0113(7) 0.7574(6) 0.043(3) Uani 1 1 d . . .
C34 C 0.8970(8) -0.1577(7) 0.9580(7) 0.050(3) Uani 1 1 d . . .
C56 C 0.5523(8) -0.1322(7) 0.8074(7) 0.055(3) Uani 1 1 d . . .
H56 H 0.5504 -0.1398 0.8517 0.066 Uiso 1 1 calc R . .
C33 C 0.9017(7) -0.1319(7) 0.8830(7) 0.046(3) Uani 1 1 d . . .
C49 C 0.4259(8) 0.1495(8) 0.7585(7) 0.051(3) Uani 1 1 d . . .
H49 H 0.4063 0.1954 0.7584 0.061 Uiso 1 1 calc R . .
C31 C 0.9435(7) -0.1855(7) 0.8622(7) 0.054(3) Uani 1 1 d . . .
H31 H 0.9691 -0.2370 0.8948 0.065 Uiso 1 1 calc R . .
C15 C 0.7351(7) 0.2029(7) 0.6083(6) 0.046(3) Uani 1 1 d . . .
H15 H 0.7071 0.2536 0.5742 0.055 Uiso 1 1 calc R . .
C71 C 0.6677(7) -0.0327(8) 1.0970(7) 0.052(3) Uani 1 1 d . . .
H71 H 0.6296 0.0004 1.1082 0.062 Uiso 1 1 calc R . .
C12 C 0.7952(7) 0.0698(7) 0.6432(6) 0.046(3) Uani 1 1 d . . .
H12 H 0.8056 0.0313 0.6331 0.055 Uiso 1 1 calc R . .
C60 C 0.5734(7) -0.1011(7) 0.6070(6) 0.045(3) Uani 1 1 d . . .
C55 C 0.5421(7) -0.0525(7) 0.6880(6) 0.045(3) Uani 1 1 d . . .
H55 H 0.5323 -0.0048 0.6513 0.054 Uiso 1 1 calc R . .
C66 C 0.5636(7) 0.0332(7) 0.9271(6) 0.047(3) Uani 1 1 d . . .
H66 H 0.5996 -0.0051 0.9203 0.056 Uiso 1 1 calc R . .
C62 C 0.5499(8) -0.1317(8) 0.5205(7) 0.051(3) Uani 1 1 d . . .
C45 C 0.3587(7) 0.2183(7) 0.6365(7) 0.050(3) Uani 1 1 d . . .
C70 C 0.6557(8) -0.0177(8) 1.0300(6) 0.049(3) Uani 1 1 d . . .
C22 C 0.6608(8) 0.3121(7) 0.6531(7) 0.053(3) Uani 1 1 d . . .
H22 H 0.6311 0.3117 0.6219 0.063 Uiso 1 1 calc R . .
C36 C 0.9579(9) -0.2536(8) 1.0805(7) 0.060(3) Uani 1 1 d . . .
C59 C 0.5670(7) -0.1122(7) 0.6762(6) 0.045(3) Uani 1 1 d . . .
C32 C 0.8618(7) -0.0557(6) 0.8339(6) 0.042(3) Uani 1 1 d . . .
H32 H 0.8341 -0.0202 0.8473 0.050 Uiso 1 1 calc R . .
C44 C 0.3615(7) 0.2886(7) 0.6147(7) 0.050(3) Uani 1 1 d . . .
H44 H 0.3948 0.2899 0.6422 0.060 Uiso 1 1 calc R . .
C48 C 0.4075(8) 0.1491(8) 0.6993(6) 0.050(3) Uani 1 1 d . . .
C16 C 0.7549(7) 0.1863(7) 0.6740(7) 0.050(3) Uani 1 1 d . . .
C30 C 0.9462(7) -0.1617(7) 0.7947(7) 0.049(3) Uani 1 1 d . . .
H30 H 0.9761 -0.1968 0.7815 0.058 Uiso 1 1 calc R . .
C41 C 0.3219(9) 0.4262(7) 0.5385(7) 0.055(3) Uani 1 1 d . . .
C10 C 0.7092(7) 0.1212(7) 0.5051(6) 0.048(3) Uani 1 1 d . . .
H10 H 0.7079 0.0784 0.5414 0.057 Uiso 1 1 calc R . .
C2 C 0.6429(8) 0.0507(10) 0.3458(7) 0.059(4) Uani 1 1 d . . .
C58 C 0.5849(8) -0.1842(8) 0.7343(7) 0.058(3) Uani 1 1 d . . .
H58 H 0.6030 -0.2271 0.7294 0.070 Uiso 1 1 calc R . .
C26 C 0.4853(8) 0.5836(7) 0.5461(7) 0.056(3) Uani 1 1 d . . .
C5 C 0.6892(8) 0.1375(7) 0.4387(6) 0.049(3) Uani 1 1 d . . .
C72 C 0.7300(9) -0.0912(10) 1.1487(8) 0.065(4) Uani 1 1 d . . .
C35 C 0.9552(8) -0.2236(7) 1.0092(7) 0.054(3) Uani 1 1 d . . .
H35 H 0.9964 -0.2509 0.9955 0.064 Uiso 1 1 calc R . .
C64 C 0.4375(8) 0.1402(8) 0.8943(7) 0.052(3) Uani 1 1 d . . .
H64 H 0.3892 0.1734 0.8657 0.063 Uiso 1 1 calc R . .
C68 C 0.5246(8) 0.0973(8) 0.9930(7) 0.058(3) Uani 1 1 d . . .
H68 H 0.5359 0.1016 1.0302 0.069 Uiso 1 1 calc R . .
C61 C 0.5476(7) -0.1370(7) 0.5848(7) 0.051(3) Uani 1 1 d . . .
H61 H 0.5266 -0.1674 0.6151 0.062 Uiso 1 1 calc R . .
C42 C 0.3180(8) 0.3526(8) 0.5563(7) 0.057(3) Uani 1 1 d . . .
C23 C 0.5591(9) 0.4418(8) 0.6174(7) 0.057(3) Uani 1 1 d . . .
C8 C 0.7326(10) 0.2296(9) 0.4642(7) 0.073(5) Uani 1 1 d . . .
H8 H 0.7504 0.2586 0.4721 0.087 Uiso 1 1 calc R . .
C1 C 0.6358(10) 0.0698(11) 0.2703(8) 0.078(5) Uani 1 1 d . . .
H1A H 0.6431 0.0256 0.2681 0.117 Uiso 1 1 calc R . .
H1B H 0.6742 0.0854 0.2509 0.117 Uiso 1 1 calc R . .
H1C H 0.5857 0.1104 0.2449 0.117 Uiso 1 1 calc R . .
C3 C 0.6580(8) 0.0992(9) 0.3609(7) 0.062(4) Uani 1 1 d . . .
H3 H 0.6642 0.1394 0.3253 0.074 Uiso 1 1 calc R . .
C63 C 0.5140(10) -0.1692(9) 0.4979(8) 0.071(5) Uani 1 1 d . . .
H63A H 0.4853 -0.1341 0.4515 0.107 Uiso 1 1 calc R . .
H63B H 0.4802 -0.1828 0.5278 0.107 Uiso 1 1 calc R . .
H63C H 0.5539 -0.2142 0.5000 0.107 Uiso 1 1 calc R . .
C21 C 0.6322(8) 0.3755(7) 0.6594(7) 0.057(3) Uani 1 1 d . . .
C46 C 0.3112(8) 0.2183(8) 0.5924(8) 0.063(4) Uani 1 1 d . . .
H46 H 0.3080 0.1736 0.6044 0.075 Uiso 1 1 calc R . .
C47 C 0.2672(9) 0.2852(8) 0.5289(9) 0.073(4) Uani 1 1 d . . .
H47 H 0.2368 0.2842 0.4987 0.088 Uiso 1 1 calc R . .
C18 C 0.7703(9) 0.2490(8) 0.7377(8) 0.068(4) Uani 1 1 d . . .
H18 H 0.8179 0.2078 0.7627 0.082 Uiso 1 1 calc R . .
C25 C 0.5537(9) 0.5153(7) 0.5886(8) 0.065(4) Uani 1 1 d . . .
H25 H 0.5970 0.5198 0.5976 0.078 Uiso 1 1 calc R . .
C67 C 0.4552(8) 0.1458(9) 0.9497(7) 0.060(4) Uani 1 1 d . . .
H67 H 0.4192 0.1833 0.9576 0.072 Uiso 1 1 calc R . .
C57 C 0.5762(9) -0.1917(8) 0.7970(7) 0.060(4) Uani 1 1 d . . .
H57 H 0.5870 -0.2395 0.8340 0.072 Uiso 1 1 calc R . .
C20 C 0.6760(10) 0.3722(8) 0.7138(8) 0.072(4) Uani 1 1 d . . .
H20 H 0.6578 0.4128 0.7220 0.087 Uiso 1 1 calc R . .
C43 C 0.2705(9) 0.3506(9) 0.5134(8) 0.068(4) Uani 1 1 d . . .
H43 H 0.2401 0.3952 0.4730 0.081 Uiso 1 1 calc R . .
C27 C 0.4888(9) 0.6578(7) 0.5178(9) 0.078(5) Uani 1 1 d . . .
H27A H 0.4959 0.6748 0.4712 0.116 Uiso 1 1 calc R . .
H27B H 0.5310 0.6511 0.5451 0.116 Uiso 1 1 calc R . .
H27C H 0.4416 0.6951 0.5189 0.116 Uiso 1 1 calc R . .
C7 C 0.7087(13) 0.2504(10) 0.3982(8) 0.092(6) Uani 1 1 d . . .
H7 H 0.7073 0.2948 0.3621 0.111 Uiso 1 1 calc R . .
C19 C 0.7420(10) 0.3105(9) 0.7513(9) 0.077(5) Uani 1 1 d . . .
H19 H 0.7695 0.3076 0.7863 0.092 Uiso 1 1 calc R . .
C37 C 1.0239(11) -0.3248(9) 1.1286(8) 0.083(5) Uani 1 1 d . . .
H37A H 1.0425 -0.3187 1.1635 0.124 Uiso 1 1 calc R . .
H37B H 1.0639 -0.3375 1.1043 0.124 Uiso 1 1 calc R . .
H37C H 1.0087 -0.3648 1.1497 0.124 Uiso 1 1 calc R . .
C73 C 0.7340(9) -0.1061(11) 1.2213(8) 0.078(5) Uani 1 1 d . . .
H73A H 0.7313 -0.1529 1.2504 0.118 Uiso 1 1 calc R . .
H73B H 0.6918 -0.0649 1.2229 0.118 Uiso 1 1 calc R . .
H73C H 0.7816 -0.1099 1.2371 0.118 Uiso 1 1 calc R . .
C6 C 0.6864(13) 0.2057(11) 0.3845(8) 0.095(7) Uani 1 1 d . . .
H6 H 0.6695 0.2209 0.3393 0.115 Uiso 1 1 calc R . .
Cu5 Cu 0.11599(10) -0.02450(11) 0.53041(9) 0.0469(5) Uani 1 1 d . . .
Cu4 Cu -0.10113(12) 0.50164(11) -0.02912(11) 0.0582(6) Uani 1 1 d . . .
Cu6 Cu 0.26720(15) -0.12780(13) 0.05655(11) 0.0692(7) Uani 1 1 d . . .
O20 O 0.0867(5) -0.0438(5) 0.4629(4) 0.0462(19) Uani 1 1 d . . .
O18 O 0.1449(5) 0.0481(5) 0.4610(4) 0.048(2) Uani 1 1 d . . .
O19 O 0.0915(5) -0.0985(5) 0.6029(4) 0.053(2) Uani 1 1 d . . .
O17 O 0.1407(5) -0.0072(6) 0.6003(4) 0.056(2) Uani 1 1 d . . .
O13 O -0.0053(5) 0.4194(5) -0.0183(5) 0.054(2) Uani 1 1 d . . .
O15 O -0.1282(5) 0.4279(5) 0.0398(5) 0.061(2) Uani 1 1 d . . .
O16 O -0.1960(5) 0.5850(5) -0.0429(5) 0.062(3) Uani 1 1 d . . .
C86 C -0.0430(7) 0.0335(7) 0.2260(6) 0.047(3) Uani 1 1 d . . .
O21 O 0.2967(6) -0.1225(5) 0.1333(5) 0.061(2) Uani 1 1 d . . .
O24 O 0.1692(6) -0.0429(6) 0.0325(5) 0.065(3) Uani 1 1 d . . .
C125 C 0.2439(7) 0.1760(7) 0.1266(6) 0.046(3) Uani 1 1 d . . .
O14 O -0.0800(5) 0.5787(5) -0.1027(5) 0.064(3) Uani 1 1 d . . .
C126 C 0.3454(7) -0.0383(7) 0.2432(6) 0.042(3) Uani 1 1 d . . .
C104 C 0.0478(7) -0.0999(7) 0.4134(6) 0.045(3) Uani 1 1 d . . .
C127 C 0.3939(7) -0.0920(7) 0.3089(6) 0.047(3) Uani 1 1 d . . .
H127 H 0.4012 -0.0756 0.3382 0.056 Uiso 1 1 calc R . .
O23 O 0.2599(7) -0.1174(7) -0.0315(6) 0.074(3) Uani 1 1 d . . .
C123 C 0.3082(7) 0.0425(7) 0.2201(6) 0.043(3) Uani 1 1 d . . .
C122 C 0.2892(7) 0.0678(7) 0.2669(6) 0.045(3) Uani 1 1 d . . .
H122 H 0.3034 0.0318 0.3135 0.054 Uiso 1 1 calc R . .
C85 C -0.0922(7) 0.1012(7) 0.2251(7) 0.049(3) Uani 1 1 d . . .
H85 H -0.1036 0.1004 0.2659 0.059 Uiso 1 1 calc R . .
C100 C -0.0061(8) -0.0368(8) 0.2913(7) 0.053(3) Uani 1 1 d . . .
C124 C 0.2832(7) 0.0985(7) 0.1490(7) 0.045(3) Uani 1 1 d . . .
H124 H 0.2935 0.0828 0.1165 0.054 Uiso 1 1 calc R . .
C120 C 0.2493(7) 0.1455(7) 0.2472(6) 0.044(3) Uani 1 1 d . . .
C113 C 0.1651(7) 0.0923(7) 0.4687(7) 0.050(3) Uani 1 1 d . . .
C144 C 0.3373(8) -0.0676(7) 0.2015(7) 0.050(3) Uani 1 1 d . . .
H144 H 0.3056 -0.0340 0.1582 0.059 Uiso 1 1 calc R . .
C121 C 0.2281(7) 0.1999(7) 0.1765(6) 0.047(3) Uani 1 1 d . . .
H121 H 0.2037 0.2516 0.1624 0.056 Uiso 1 1 calc R . .
C84 C -0.1238(8) 0.1696(8) 0.1629(7) 0.053(3) Uani 1 1 d . . .
C107 C 0.0501(8) -0.1388(7) 0.5363(7) 0.050(3) Uani 1 1 d . . .
C106 C 0.0649(7) -0.0931(7) 0.4746(6) 0.046(3) Uani 1 1 d . . .
C105 C 0.0143(7) -0.0349(7) 0.3504(6) 0.045(3) Uani 1 1 d . . .
C116 C 0.2049(7) 0.1245(7) 0.3570(6) 0.045(3) Uani 1 1 d . . .
H116 H 0.2039 0.0810 0.3619 0.054 Uiso 1 1 calc R . .
C108 C 0.0640(8) -0.1390(8) 0.5957(7) 0.053(3) Uani 1 1 d . . .
C133 C 0.1494(7) 0.2990(7) 0.0339(7) 0.050(3) Uani 1 1 d . . .
H133 H 0.1243 0.3065 0.0676 0.059 Uiso 1 1 calc R . .
C89 C -0.1100(8) 0.1703(8) 0.1011(7) 0.054(3) Uani 1 1 d . . .
H89 H -0.1324 0.2159 0.0595 0.065 Uiso 1 1 calc R . .
C130 C 0.3749(8) -0.1442(7) 0.2229(7) 0.054(3) Uani 1 1 d . . .
C103 C 0.0650(8) -0.1716(8) 0.4196(7) 0.054(3) Uani 1 1 d . . .
C119 C 0.2273(7) 0.1695(7) 0.2979(7) 0.050(3) Uani 1 1 d . . .
C112 C 0.1713(8) 0.0938(8) 0.5283(7) 0.057(3) Uani 1 1 d . . .
H112 H 0.1844 0.1300 0.5270 0.068 Uiso 1 1 calc R . .
C132 C 0.2149(7) 0.2317(7) 0.0533(6) 0.048(3) Uani 1 1 d . . .
C78 C -0.1987(9) 0.3759(8) 0.1185(8) 0.062(4) Uani 1 1 d . . .
C137 C 0.0486(8) 0.4272(7) -0.0522(6) 0.050(3) Uani 1 1 d . . .
C128 C 0.4300(8) -0.1679(8) 0.3293(7) 0.052(3) Uani 1 1 d . . .
H128 H 0.4603 -0.2018 0.3732 0.062 Uiso 1 1 calc R . .
C88 C -0.0630(8) 0.1032(8) 0.1021(7) 0.057(3) Uani 1 1 d . . .
C129 C 0.4241(7) -0.1958(8) 0.2902(7) 0.057(3) Uani 1 1 d . . .
H129 H 0.4512 -0.2477 0.3058 0.068 Uiso 1 1 calc R . .
C87 C -0.0294(8) 0.0371(8) 0.1637(7) 0.054(3) Uani 1 1 d . . .
H87 H 0.0040 -0.0074 0.1638 0.065 Uiso 1 1 calc R . .
C139 C -0.0181(8) 0.5685(7) -0.1232(7) 0.057(3) Uani 1 1 d . . .
C101 C 0.0123(8) -0.1074(8) 0.2980(8) 0.059(3) Uani 1 1 d . . .
C114 C 0.1865(10) 0.2101(9) 0.3985(8) 0.071(4) Uani 1 1 d . . .
H114 H 0.1737 0.2239 0.4320 0.085 Uiso 1 1 calc R . .
C141 C 0.3583(10) -0.1694(9) 0.1759(8) 0.063(4) Uani 1 1 d . . .
C109 C 0.0474(10) -0.1901(9) 0.6608(8) 0.075(5) Uani 1 1 d . . .
H10A H 0.0320 -0.2221 0.6530 0.113 Uiso 1 1 calc R . .
H10B H 0.0067 -0.1597 0.6747 0.113 Uiso 1 1 calc R . .
H10C H 0.0927 -0.2213 0.6964 0.113 Uiso 1 1 calc R . .
C83 C -0.1683(7) 0.2434(7) 0.1637(7) 0.053(3) Uani 1 1 d . . .
C115 C 0.1848(8) 0.1440(7) 0.4068(7) 0.050(3) Uani 1 1 d . . .
C135 C 0.1571(9) 0.3440(8) -0.0857(8) 0.063(4) Uani 1 1 d . . .
H135 H 0.1390 0.3809 -0.1320 0.076 Uiso 1 1 calc R . .
C131 C 0.2511(8) 0.2216(8) 0.0034(7) 0.055(3) Uani 1 1 d . . .
H131 H 0.2965 0.1775 0.0158 0.066 Uiso 1 1 calc R . .
C118 C 0.2284(9) 0.2328(8) 0.2924(8) 0.065(4) Uani 1 1 d . . .
H118 H 0.2438 0.2627 0.2548 0.078 Uiso 1 1 calc R . .
C111 C 0.1594(8) 0.0446(9) 0.5924(7) 0.058(4) Uani 1 1 d . . .
C75 C -0.2476(9) 0.5832(9) -0.0048(8) 0.068(4) Uani 1 1 d . . .
C102 C 0.0490(9) -0.1749(8) 0.3640(7) 0.059(3) Uani 1 1 d . . .
C79 C -0.1605(8) 0.3078(8) 0.1183(7) 0.056(3) Uani 1 1 d . . .
H79 H -0.1288 0.3053 0.0868 0.067 Uiso 1 1 calc R . .
C80 C -0.2468(9) 0.3796(8) 0.1637(9) 0.075(5) Uani 1 1 d . . .
H80 H -0.2751 0.4258 0.1623 0.089 Uiso 1 1 calc R . .
O22 O 0.3457(9) -0.2285(7) 0.0913(7) 0.093(4) Uani 1 1 d . . .
C82 C -0.2151(9) 0.2466(9) 0.2102(8) 0.067(4) Uani 1 1 d . . .
H82 H -0.2210 0.2037 0.2405 0.080 Uiso 1 1 calc R . .
C136 C 0.2214(9) 0.2761(9) -0.0659(8) 0.068(4) Uani 1 1 d . . .
H136 H 0.2453 0.2665 -0.0992 0.082 Uiso 1 1 calc R . .
C77 C -0.1888(8) 0.4414(8) 0.0661(8) 0.061(4) Uani 1 1 d . . .
C138 C 0.0445(8) 0.4980(8) -0.1051(8) 0.062(4) Uani 1 1 d . . .
H138 H 0.0850 0.4973 -0.1283 0.074 Uiso 1 1 calc R . .
C117 C 0.2064(11) 0.2532(9) 0.3429(9) 0.082(5) Uani 1 1 d . . .
H117 H 0.2057 0.2975 0.3376 0.098 Uiso 1 1 calc R . .
C134 C 0.1193(8) 0.3575(7) -0.0365(7) 0.057(3) Uani 1 1 d . . .
C140 C -0.0143(10) 0.6399(9) -0.1750(9) 0.079(5) Uani 1 1 d . . .
H14A H -0.0628 0.6749 -0.2065 0.119 Uiso 1 1 calc R . .
H14B H 0.0254 0.6278 -0.1998 0.119 Uiso 1 1 calc R . .
H14C H -0.0031 0.6627 -0.1518 0.119 Uiso 1 1 calc R . .
C76 C -0.2453(8) 0.5151(8) 0.0473(9) 0.072(4) Uani 1 1 d . . .
H76 H -0.2849 0.5190 0.0718 0.087 Uiso 1 1 calc R . .
C142 C 0.4069(12) -0.2382(10) 0.1812(10) 0.087(6) Uani 1 1 d . . .
H142 H 0.4517 -0.2686 0.2147 0.105 Uiso 1 1 calc R . .
C110 C 0.1691(9) 0.0511(11) 0.6538(8) 0.077(5) Uani 1 1 d . . .
H11A H 0.1252 0.0946 0.6503 0.116 Uiso 1 1 calc R . .
H11B H 0.2146 0.0571 0.6567 0.116 Uiso 1 1 calc R . .
H11C H 0.1737 0.0059 0.6944 0.116 Uiso 1 1 calc R . .
C143 C 0.3951(14) -0.2655(11) 0.1417(10) 0.099(7) Uani 1 1 d . . .
C81 C -0.2544(10) 0.3150(9) 0.2122(9) 0.085(5) Uani 1 1 d . . .
H81 H -0.2846 0.3171 0.2448 0.102 Uiso 1 1 calc R . .
O6 O 0.3062(6) 0.5764(5) 0.4995(6) 0.071(3) Uani 1 1 d . . .
C96 C 0.1258(9) 0.0033(9) -0.0235(7) 0.055(4) Uani 1 1 d . . .
C95 C 0.0491(10) 0.0580(9) -0.0267(7) 0.062(4) Uani 1 1 d . . .
C98 C 0.2084(11) -0.0575(12) -0.0857(9) 0.073(5) Uani 1 1 d . . .
C97 C 0.1462(9) 0.0023(10) -0.0836(8) 0.066(4) Uani 1 1 d . . .
H97 H 0.1160 0.0447 -0.1254 0.079 Uiso 1 1 calc R . .
C93 C -0.0051(11) 0.1147(10) -0.0888(8) 0.071(4) Uani 1 1 d . . .
H93 H 0.0080 0.1217 -0.1309 0.085 Uiso 1 1 calc R . .
C92 C -0.0795(12) 0.1604(10) -0.0852(9) 0.078(5) Uani 1 1 d . . .
H92 H -0.1165 0.1946 -0.1256 0.094 Uiso 1 1 calc R . .
C91 C -0.0996(10) 0.1569(9) -0.0262(7) 0.064(4) Uani 1 1 d . . .
H91 H -0.1490 0.1882 -0.0255 0.077 Uiso 1 1 calc R . .
C99 C 0.2225(10) -0.0582(12) -0.1489(8) 0.088(6) Uani 1 1 d . . .
H99A H 0.2228 -0.1030 -0.1456 0.133 Uiso 1 1 calc R . .
H99B H 0.2713 -0.0586 -0.1568 0.133 Uiso 1 1 calc R . .
H99C H 0.1826 -0.0136 -0.1865 0.133 Uiso 1 1 calc R . .
C74 C -0.3131(8) 0.6557(7) -0.0215(8) 0.070(4) Uani 1 1 d . . .
H74A H -0.3058 0.6968 -0.0577 0.105 Uiso 1 1 calc R . .
H74B H -0.3172 0.6613 0.0185 0.105 Uiso 1 1 calc R . .
H74C H -0.3594 0.6567 -0.0363 0.105 Uiso 1 1 calc R . .
C39 C 0.1805(9) 0.6359(8) 0.4392(10) 0.083(6) Uani 1 1 d . . .
H39A H 0.1849 0.6790 0.4352 0.125 Uiso 1 1 calc R . .
H39B H 0.1389 0.6310 0.4620 0.125 Uiso 1 1 calc R . .
H39C H 0.1705 0.6431 0.3942 0.125 Uiso 1 1 calc R . .
C38 C 0.2607(10) 0.4935(8) 0.4961(9) 0.077(5) Uani 1 1 d . . .
H38 H 0.2206 0.4922 0.4763 0.093 Uiso 1 1 calc R . .
C40 C 0.2534(9) 0.5656(9) 0.4800(9) 0.074(4) Uani 1 1 d . . .
C94 C 0.0280(9) 0.0571(8) 0.0347(7) 0.057(4) Uani 1 1 d . . .
H94 H 0.0641 0.0233 0.0757 0.069 Uiso 1 1 calc R . .
C90 C -0.0421(9) 0.1033(8) 0.0356(7) 0.059(3) Uani 1 1 d . . .
C145 C 0.449(2) -0.3461(13) 0.1584(13) 0.175(15) Uani 1 1 d . . .
H14D H 0.5011 -0.3542 0.1638 0.262 Uiso 1 1 calc R . .
H14E H 0.4381 -0.3536 0.1217 0.262 Uiso 1 1 calc R . .
H14F H 0.4413 -0.3816 0.2004 0.262 Uiso 1 1 calc R . .
Cl30 Cl 1.0449(4) 0.7261(4) 0.2649(3) 0.123(2) Uani 1 1 d . . .
Cl1 Cl 0.4615(4) 0.7683(5) 0.9326(6) 0.185(4) Uani 1 1 d . . .
Cl2 Cl 0.3441(4) 0.7307(5) 0.9075(5) 0.167(3) Uani 1 1 d . . .
Cl5 Cl 0.9193(5) 0.7386(7) 0.3339(4) 0.193(4) Uani 1 1 d . . .
Cl4 Cl 0.6196(7) 0.6276(7) 0.2731(6) 0.228(5) Uani 1 1 d . . .
Cl3 Cl 0.6813(13) 0.5863(11) 0.1730(10) 0.379(12) Uani 1 1 d . . .
C300 C 0.3920(16) 0.7354(15) 0.9671(14) 0.123(9) Uani 1 1 d . . .
C302 C 0.9496(16) 0.749(2) 0.2620(14) 0.175(13) Uani 1 1 d . . .
C301 C 0.635(4) 0.643(4) 0.198(2) 0.33(3) Uani 1 1 d . . .
Cl20 Cl 0.1711(4) 0.5097(3) 0.1430(3) 0.145(2) Uani 1 1 d . . .
Cl37 Cl 0.3222(5) 0.3929(5) 0.1697(5) 0.176(3) Uani 1 1 d . . .
Cl31 Cl 0.5561(8) 0.5239(8) 0.0839(10) 0.334(8) Uani 1 1 d . . .
Cl32 Cl 0.5667(10) 0.5433(12) -0.0354(11) 0.359(9) Uani 1 1 d . . .
C403 C 0.2324(13) 0.4166(12) 0.1812(11) 0.104(6) Uani 1 1 d . . .
C400 C 0.577(5) 0.473(3) 0.048(3) 0.52(5) Uani 1 1 d . . .
Cl35 Cl 0.3968(17) 0.5601(15) 0.0839(13) 0.509(13) Uani 1 1 d . . .
C402 C 0.292(4) 0.597(2) 0.055(2) 0.29(2) Uani 1 1 d . . .
Cl25 Cl 0.2397(6) 0.6510(5) 0.0881(5) 0.260(4) 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 O2 1.913(8) . ?
Cu1 O4 1.922(8) . ?
Cu1 O3 1.924(9) . ?
Cu1 O1 1.929(8) . ?
Cu3 O9 1.913(9) . ?
Cu3 O10 1.896(10) . ?
Cu3 O12 1.892(9) . ?
Cu3 O11 1.906(10) . ?
Cu2 O6 1.887(10) . ?
Cu2 O8 1.906(10) . ?
Cu2 O5 1.932(9) . ?
Cu2 O7 1.932(9) . ?
O4 C60 1.290(14) . ?
O1 C2 1.248(16) . ?
O2 C4 1.311(14) . ?
O9 C34 1.274(15) . ?
O11 C72 1.299(18) . ?
O3 C62 1.281(15) . ?
O5 C41 1.285(17) . ?
O12 C70 1.299(15) . ?
O10 C36 1.290(17) . ?
O7 C26 1.219(17) . ?
C54 C55 1.393(16) . ?
C54 C56 1.404(17) . ?
C54 C53 1.485(17) . ?
C51 C50 1.390(17) . ?
C51 C53 1.405(16) . ?
C51 H51 0.9300 . ?
O8 C23 1.277(16) . ?
C52 C53 1.382(17) . ?
C52 C48 1.430(18) . ?
C52 H52 0.9300 . ?
C4 C3 1.369(18) . ?
C4 C5 1.473(17) . ?
C9 C10 1.400(16) . ?
C9 C11 1.463(17) . ?
C9 C8 1.407(17) . ?
C65 C64 1.418(17) . ?
C65 C66 1.431(18) . ?
C65 C50 1.468(17) . ?
C13 C12 1.400(17) . ?
C13 C14 1.391(16) . ?
C13 C28 1.491(17) . ?
C11 C15 1.409(17) . ?
C11 C12 1.390(16) . ?
C14 C16 1.425(17) . ?
C14 H14 0.9300 . ?
C50 C49 1.431(17) . ?
C29 C30 1.351(17) . ?
C29 C28 1.414(16) . ?
C29 H29 0.9300 . ?
C28 C32 1.391(17) . ?
C17 C18 1.365(19) . ?
C17 C22 1.394(18) . ?
C17 C16 1.455(17) . ?
C69 C66 1.353(17) . ?
C69 C68 1.437(17) . ?
C69 C70 1.487(18) . ?
C34 C35 1.375(17) . ?
C34 C33 1.517(18) . ?
C56 C57 1.341(18) . ?
C56 H56 0.9300 . ?
C33 C32 1.382(16) . ?
C33 C31 1.413(17) . ?
C49 C48 1.393(17) . ?
C49 H49 0.9300 . ?
C31 C30 1.361(18) . ?
C31 H31 0.9300 . ?
C15 C16 1.369(18) . ?
C15 H15 0.9300 . ?
C71 C72 1.37(2) . ?
C71 C70 1.386(17) . ?
C71 H71 0.9300 . ?
C12 H12 0.9300 . ?
C60 C61 1.367(17) . ?
C60 C59 1.464(17) . ?
C55 C59 1.365(16) . ?
C55 H55 0.9300 . ?
C66 H66 0.9300 . ?
C62 C61 1.395(17) . ?
C62 C63 1.533(17) . ?
C45 C46 1.378(18) . ?
C45 C48 1.453(17) . ?
C45 C44 1.430(17) . ?
C22 C21 1.361(18) . ?
C22 H22 0.9300 . ?
C36 C35 1.411(19) . ?
C36 C37 1.461(19) . ?
C59 C58 1.414(18) . ?
C32 H32 0.9300 . ?
C44 C42 1.339(18) . ?
C44 H44 0.9300 . ?
C30 H30 0.9300 . ?
C41 C38 1.354(19) . ?
C41 C42 1.527(18) . ?
C10 C5 1.387(18) . ?
C10 H10 0.9300 . ?
C2 C3 1.41(2) . ?
C2 C1 1.538(18) . ?
C58 C57 1.352(19) . ?
C58 H58 0.9300 . ?
C26 C25 1.431(18) . ?
C26 C27 1.496(19) . ?
C5 C6 1.411(19) . ?
C72 C73 1.50(2) . ?
C35 H35 0.9300 . ?
C64 C67 1.378(19) . ?
C64 H64 0.9300 . ?
C68 C67 1.354(19) . ?
C68 H68 0.9300 . ?
C61 H61 0.9300 . ?
C42 C43 1.39(2) . ?
C23 C25 1.406(18) . ?
C23 C21 1.464(19) . ?
C8 C7 1.36(2) . ?
C8 H8 0.9300 . ?
C1 H1A 0.9601 . ?
C1 H1B 0.9601 . ?
C1 H1C 0.9601 . ?
C3 H3 0.9300 . ?
C63 H63A 0.9602 . ?
C63 H63B 0.9602 . ?
C63 H63C 0.9602 . ?
C21 C20 1.472(19) . ?
C46 C47 1.422(19) . ?
C46 H46 0.9300 . ?
C47 C43 1.36(2) . ?
C47 H47 0.9300 . ?
C18 C19 1.42(2) . ?
C18 H18 0.9300 . ?
C25 H25 0.9300 . ?
C67 H67 0.9300 . ?
C57 H57 0.9300 . ?
C20 C19 1.33(2) . ?
C20 H20 0.9300 . ?
C43 H43 0.9300 . ?
C27 H27A 0.9603 . ?
C27 H27B 0.9604 . ?
C27 H27C 0.9604 . ?
C7 C6 1.39(2) . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C73 H73A 0.9601 . ?
C73 H73B 0.9601 . ?
C73 H73C 0.9601 . ?
C6 H6 0.9300 . ?
Cu5 O18 1.922(8) . ?
Cu5 O20 1.918(8) . ?
Cu5 O17 1.902(9) . ?
Cu5 O19 1.916(9) . ?
Cu4 O16 1.902(10) . ?
Cu4 O13 1.919(9) . ?
Cu4 O14 1.930(9) . ?
Cu4 O15 1.910(9) . ?
Cu6 O23 1.884(10) . ?
Cu6 O21 1.907(10) . ?
Cu6 O24 1.908(11) . ?
Cu6 O22 1.891(14) . ?
O20 C106 1.252(14) . ?
O18 C113 1.279(14) . ?
O19 C108 1.292(15) . ?
O17 C111 1.282(17) . ?
O13 C137 1.299(15) . ?
O15 C77 1.288(16) . ?
O16 C75 1.300(18) . ?
C86 C87 1.387(18) . ?
C86 C85 1.405(17) . ?
C86 C100 1.450(18) . ?
O21 C141 1.245(18) . ?
O24 C96 1.222(16) . ?
C125 C124 1.391(16) . ?
C125 C121 1.426(16) . ?
C125 C132 1.462(17) . ?
O14 C139 1.245(16) . ?
C126 C144 1.410(17) . ?
C126 C127 1.417(17) . ?
C126 C123 1.451(16) . ?
C104 C105 1.373(17) . ?
C104 C103 1.425(18) . ?
C104 C106 1.513(17) . ?
C127 C128 1.367(17) . ?
C127 H127 0.9300 . ?
O23 C98 1.31(2) . ?
C123 C122 1.384(16) . ?
C123 C124 1.423(17) . ?
C122 C120 1.408(16) . ?
C122 H122 0.9300 . ?
C85 C84 1.391(17) . ?
C85 H85 0.9300 . ?
C100 C101 1.392(18) . ?
C100 C105 1.423(18) . ?
C124 H124 0.9300 . ?
C120 C121 1.409(17) . ?
C120 C119 1.453(17) . ?
C113 C112 1.366(18) . ?
C113 C115 1.494(17) . ?
C144 C130 1.378(18) . ?
C144 H144 0.9300 . ?
C121 H121 0.9300 . ?
C84 C89 1.399(19) . ?
C84 C83 1.518(19) . ?
C107 C108 1.369(18) . ?
C107 C106 1.390(17) . ?
C116 C115 1.372(16) . ?
C116 C119 1.427(17) . ?
C116 H116 0.9300 . ?
C108 C109 1.501(18) . ?
C133 C134 1.429(18) . ?
C133 C132 1.381(17) . ?
C133 H133 0.9300 . ?
C89 C88 1.382(19) . ?
C89 H89 0.9300 . ?
C130 C129 1.444(19) . ?
C130 C141 1.50(2) . ?
C103 C102 1.340(19) . ?
C119 C118 1.365(18) . ?
C112 C111 1.428(19) . ?
C112 H112 0.9300 . ?
C132 C131 1.364(17) . ?
C78 C79 1.388(19) . ?
C78 C80 1.37(2) . ?
C78 C77 1.469(18) . ?
C137 C138 1.431(17) . ?
C137 C134 1.476(18) . ?
C128 C129 1.323(19) . ?
C128 H128 0.9300 . ?
C88 C87 1.364(18) . ?
C88 C90 1.536(19) . ?
C129 H129 0.9300 . ?
C87 H87 0.9300 . ?
C139 C138 1.402(19) . ?
C139 C140 1.497(18) . ?
C101 C102 1.435(19) . ?
C114 C117 1.33(2) . ?
C114 C115 1.408(17) . ?
C114 H114 0.9300 . ?
C141 C142 1.38(2) . ?
C109 H10A 0.9617 . ?
C109 H10B 0.9618 . ?
C109 H10C 0.9618 . ?
C83 C82 1.371(19) . ?
C83 C79 1.384(17) . ?
C135 C136 1.38(2) . ?
C135 C134 1.39(2) . ?
C135 H135 0.9300 . ?
C131 C136 1.39(2) . ?
C131 H131 0.9300 . ?
C118 C117 1.40(2) . ?
C118 H118 0.9300 . ?
C111 C110 1.480(18) . ?
C75 C76 1.397(19) . ?
C75 C74 1.463(19) . ?
C79 H79 0.9300 . ?
C80 C81 1.405(19) . ?
C80 H80 0.9300 . ?
O22 C143 1.20(2) . ?
C82 C81 1.41(2) . ?
C82 H82 0.9300 . ?
C136 H136 0.9300 . ?
C77 C76 1.403(19) . ?
C138 H138 0.9300 . ?
C117 H117 0.9300 . ?
C140 H14A 0.9600 . ?
C140 H14B 0.9600 . ?
C140 H14C 0.9600 . ?
C76 H76 0.9300 . ?
C142 C143 1.36(2) . ?
C142 H142 0.9300 . ?
C110 H11A 0.9606 . ?
C110 H11B 0.9606 . ?
C110 H11C 0.9607 . ?
C143 C145 1.52(3) . ?
C81 H81 0.9300 . ?
O6 C40 1.282(19) . ?
C96 C97 1.402(19) . ?
C96 C95 1.46(2) . ?
C95 C93 1.41(2) . ?
C95 C94 1.421(19) . ?
C98 C97 1.40(2) . ?
C98 C99 1.444(19) . ?
C97 H97 0.9300 . ?
C93 C92 1.41(2) . ?
C93 H93 0.9300 . ?
C92 C91 1.35(2) . ?
C92 H92 0.9300 . ?
C91 C90 1.43(2) . ?
C91 H91 0.9300 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C74 H74A 0.9601 . ?
C74 H74B 0.9601 . ?
C74 H74C 0.9601 . ?
C39 C40 1.487(19) . ?
C39 H39A 0.9601 . ?
C39 H39B 0.9601 . ?
C39 H39C 0.9601 . ?
C38 C40 1.41(2) . ?
C38 H38 0.9300 . ?
C94 C90 1.33(2) . ?
C94 H94 0.9300 . ?
C145 H14D 0.9604 . ?
C145 H14E 0.9605 . ?
C145 H14F 0.9605 . ?
Cl30 C302 1.71(3) . ?
Cl1 C300 1.79(3) . ?
Cl2 C300 1.72(2) . ?
Cl5 C302 1.65(3) . ?
Cl4 C301 1.59(4) . ?
Cl3 C301 1.55(5) . ?
Cl20 C403 1.68(2) . ?
Cl37 C403 1.66(2) . ?
Cl31 C400 1.59(4) . ?
Cl32 C400 1.74(6) . ?
Cl35 C402 1.86(6) . ?
C402 Cl25 1.67(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O4 88.3(4) . . ?
O2 Cu1 O3 178.2(4) . . ?
O4 Cu1 O3 93.5(4) . . ?
O2 Cu1 O1 93.7(4) . . ?
O4 Cu1 O1 177.9(4) . . ?
O3 Cu1 O1 84.5(4) . . ?
O9 Cu3 O10 94.5(4) . . ?
O9 Cu3 O12 87.5(4) . . ?
O10 Cu3 O12 169.9(4) . . ?
O9 Cu3 O11 172.5(4) . . ?
O10 Cu3 O11 85.8(5) . . ?
O12 Cu3 O11 93.5(4) . . ?
O6 Cu2 O8 175.5(5) . . ?
O6 Cu2 O5 94.1(4) . . ?
O8 Cu2 O5 88.8(4) . . ?
O6 Cu2 O7 83.9(4) . . ?
O8 Cu2 O7 93.2(4) . . ?
O5 Cu2 O7 177.2(4) . . ?
C60 O4 Cu1 125.2(8) . . ?
C2 O1 Cu1 124.1(9) . . ?
C4 O2 Cu1 124.7(8) . . ?
C34 O9 Cu3 123.8(9) . . ?
C72 O11 Cu3 124.5(10) . . ?
C62 O3 Cu1 125.7(8) . . ?
C41 O5 Cu2 123.8(8) . . ?
C70 O12 Cu3 127.5(9) . . ?
C36 O10 Cu3 127.0(9) . . ?
C26 O7 Cu2 127.1(9) . . ?
C55 C54 C56 116.5(12) . . ?
C55 C54 C53 120.2(11) . . ?
C56 C54 C53 123.2(11) . . ?
C50 C51 C53 121.4(12) . . ?
C50 C51 H51 119.3 . . ?
C53 C51 H51 119.3 . . ?
C23 O8 Cu2 126.3(8) . . ?
C53 C52 C48 121.6(12) . . ?
C53 C52 H52 119.2 . . ?
C48 C52 H52 119.2 . . ?
O2 C4 C3 125.3(12) . . ?
O2 C4 C5 114.8(11) . . ?
C3 C4 C5 119.8(11) . . ?
C10 C9 C11 123.2(11) . . ?
C10 C9 C8 116.2(12) . . ?
C11 C9 C8 120.6(12) . . ?
C64 C65 C66 116.8(12) . . ?
C64 C65 C50 122.0(12) . . ?
C66 C65 C50 121.2(11) . . ?
C12 C13 C14 118.0(11) . . ?
C12 C13 C28 120.0(11) . . ?
C14 C13 C28 121.9(11) . . ?
C15 C11 C12 118.3(11) . . ?
C15 C11 C9 119.9(11) . . ?
C12 C11 C9 121.7(11) . . ?
C16 C14 C13 121.3(11) . . ?
C16 C14 H14 119.4 . . ?
C13 C14 H14 119.3 . . ?
C51 C50 C49 118.7(12) . . ?
C51 C50 C65 123.2(11) . . ?
C49 C50 C65 117.9(11) . . ?
C30 C29 C28 121.7(12) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.2 . . ?
C32 C28 C29 117.8(11) . . ?
C32 C28 C13 121.7(11) . . ?
C29 C28 C13 120.6(12) . . ?
C18 C17 C22 115.3(13) . . ?
C18 C17 C16 126.2(13) . . ?
C22 C17 C16 118.5(12) . . ?
C66 C69 C68 119.5(13) . . ?
C66 C69 C70 119.0(12) . . ?
C68 C69 C70 121.5(12) . . ?
C52 C53 C51 119.1(11) . . ?
C52 C53 C54 118.1(11) . . ?
C51 C53 C54 122.6(11) . . ?
O9 C34 C35 126.5(13) . . ?
O9 C34 C33 113.2(11) . . ?
C35 C34 C33 120.3(12) . . ?
C57 C56 C54 120.3(13) . . ?
C57 C56 H56 120.0 . . ?
C54 C56 H56 119.8 . . ?
C32 C33 C31 119.4(12) . . ?
C32 C33 C34 119.9(11) . . ?
C31 C33 C34 120.7(11) . . ?
C48 C49 C50 120.8(12) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.5 . . ?
C30 C31 C33 120.1(12) . . ?
C30 C31 H31 119.9 . . ?
C33 C31 H31 120.0 . . ?
C16 C15 C11 121.8(11) . . ?
C16 C15 H15 118.9 . . ?
C11 C15 H15 119.3 . . ?
C72 C71 C70 126.9(13) . . ?
C72 C71 H71 116.5 . . ?
C70 C71 H71 116.6 . . ?
C13 C12 C11 121.9(12) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 119.2 . . ?
O4 C60 C61 125.4(12) . . ?
O4 C60 C59 115.5(11) . . ?
C61 C60 C59 119.0(11) . . ?
C54 C55 C59 124.1(12) . . ?
C54 C55 H55 117.9 . . ?
C59 C55 H55 118.1 . . ?
C69 C66 C65 121.5(12) . . ?
C69 C66 H66 119.3 . . ?
C65 C66 H66 119.2 . . ?
O3 C62 C61 124.6(11) . . ?
O3 C62 C63 113.6(11) . . ?
C61 C62 C63 121.8(11) . . ?
C46 C45 C48 121.6(12) . . ?
C46 C45 C44 116.6(12) . . ?
C48 C45 C44 121.7(12) . . ?
O12 C70 C71 121.5(13) . . ?
O12 C70 C69 116.2(11) . . ?
C71 C70 C69 122.4(12) . . ?
C21 C22 C17 125.4(13) . . ?
C21 C22 H22 117.2 . . ?
C17 C22 H22 117.4 . . ?
O10 C36 C35 121.9(13) . . ?
O10 C36 C37 118.8(13) . . ?
C35 C36 C37 119.3(14) . . ?
C58 C59 C55 115.9(11) . . ?
C58 C59 C60 122.8(11) . . ?
C55 C59 C60 121.3(11) . . ?
C33 C32 C28 120.6(12) . . ?
C33 C32 H32 119.7 . . ?
C28 C32 H32 119.7 . . ?
C42 C44 C45 122.5(13) . . ?
C42 C44 H44 118.6 . . ?
C45 C44 H44 118.8 . . ?
C49 C48 C52 118.2(12) . . ?
C49 C48 C45 122.4(12) . . ?
C52 C48 C45 119.3(11) . . ?
C14 C16 C15 118.5(11) . . ?
C14 C16 C17 121.9(12) . . ?
C15 C16 C17 119.7(12) . . ?
C29 C30 C31 120.3(12) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.9 . . ?
O5 C41 C38 126.3(13) . . ?
O5 C41 C42 115.2(12) . . ?
C38 C41 C42 118.4(14) . . ?
C5 C10 C9 123.9(11) . . ?
C5 C10 H10 117.9 . . ?
C9 C10 H10 118.2 . . ?
O1 C2 C3 127.5(12) . . ?
O1 C2 C1 115.4(13) . . ?
C3 C2 C1 116.8(13) . . ?
C57 C58 C59 120.9(13) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
O7 C26 C25 125.0(13) . . ?
O7 C26 C27 117.3(13) . . ?
C25 C26 C27 117.6(13) . . ?
C10 C5 C6 116.8(12) . . ?
C10 C5 C4 121.4(11) . . ?
C6 C5 C4 121.4(12) . . ?
C71 C72 O11 124.3(13) . . ?
C71 C72 C73 122.4(14) . . ?
O11 C72 C73 113.3(14) . . ?
C34 C35 C36 125.9(13) . . ?
C34 C35 H35 117.3 . . ?
C36 C35 H35 116.9 . . ?
C67 C64 C65 121.3(13) . . ?
C67 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C67 C68 C69 120.1(13) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 119.7 . . ?
C60 C61 C62 125.4(11) . . ?
C60 C61 H61 117.4 . . ?
C62 C61 H61 117.3 . . ?
C44 C42 C43 119.3(13) . . ?
C44 C42 C41 119.2(13) . . ?
C43 C42 C41 121.5(13) . . ?
O8 C23 C25 124.6(14) . . ?
O8 C23 C21 115.9(11) . . ?
C25 C23 C21 119.3(13) . . ?
C7 C8 C9 121.7(14) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.1 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.6 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 C2 123.3(13) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.2 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 109.4 . . ?
C62 C63 H63C 109.6 . . ?
H63A C63 H63C 109.4 . . ?
H63B C63 H63C 109.5 . . ?
C22 C21 C20 116.5(13) . . ?
C22 C21 C23 122.0(13) . . ?
C20 C21 C23 121.4(12) . . ?
C47 C46 C45 121.3(14) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.6 . . ?
C43 C47 C46 118.5(14) . . ?
C43 C47 H47 120.6 . . ?
C46 C47 H47 120.9 . . ?
C17 C18 C19 123.0(14) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.5 . . ?
C23 C25 C26 123.6(14) . . ?
C23 C25 H25 118.2 . . ?
C26 C25 H25 118.1 . . ?
C64 C67 C68 120.7(13) . . ?
C64 C67 H67 119.7 . . ?
C68 C67 H67 119.6 . . ?
C56 C57 C58 122.0(13) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.0 . . ?
C19 C20 C21 119.5(13) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.3 . . ?
C47 C43 C42 121.7(14) . . ?
C47 C43 H43 118.9 . . ?
C42 C43 H43 119.4 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.7 . . ?
H27A C27 H27C 109.4 . . ?
H27B C27 H27C 109.4 . . ?
C8 C7 C6 120.6(14) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.8 . . ?
C20 C19 C18 120.0(14) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 120.1 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.4 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.3 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.6 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C7 C6 C5 120.5(14) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.8 . . ?
O18 Cu5 O20 89.5(4) . . ?
O18 Cu5 O17 93.6(4) . . ?
O20 Cu5 O17 176.5(4) . . ?
O18 Cu5 O19 177.1(4) . . ?
O20 Cu5 O19 92.8(4) . . ?
O17 Cu5 O19 84.1(4) . . ?
O16 Cu4 O13 178.1(4) . . ?
O16 Cu4 O14 84.6(4) . . ?
O13 Cu4 O14 93.7(4) . . ?
O16 Cu4 O15 93.2(4) . . ?
O13 Cu4 O15 88.4(4) . . ?
O14 Cu4 O15 176.2(4) . . ?
O23 Cu6 O21 160.6(5) . . ?
O23 Cu6 O24 93.1(5) . . ?
O21 Cu6 O24 91.2(4) . . ?
O23 Cu6 O22 89.1(5) . . ?
O21 Cu6 O22 92.6(5) . . ?
O24 Cu6 O22 162.0(5) . . ?
C106 O20 Cu5 125.6(8) . . ?
C113 O18 Cu5 125.5(8) . . ?
C108 O19 Cu5 125.3(8) . . ?
C111 O17 Cu5 126.8(8) . . ?
C137 O13 Cu4 125.1(8) . . ?
C77 O15 Cu4 126.8(9) . . ?
C75 O16 Cu4 127.0(9) . . ?
C87 C86 C85 118.2(12) . . ?
C87 C86 C100 122.3(12) . . ?
C85 C86 C100 119.5(12) . . ?
C141 O21 Cu6 123.9(10) . . ?
C96 O24 Cu6 129.6(10) . . ?
C124 C125 C121 119.0(11) . . ?
C124 C125 C132 120.4(11) . . ?
C121 C125 C132 120.5(11) . . ?
C139 O14 Cu4 126.2(9) . . ?
C144 C126 C127 116.6(11) . . ?
C144 C126 C123 122.6(11) . . ?
C127 C126 C123 120.8(11) . . ?
C105 C104 C103 119.3(12) . . ?
C105 C104 C106 118.8(11) . . ?
C103 C104 C106 121.9(11) . . ?
C128 C127 C126 120.2(12) . . ?
C128 C127 H127 119.9 . . ?
C126 C127 H127 119.9 . . ?
C98 O23 Cu6 124.2(11) . . ?
C122 C123 C124 117.5(11) . . ?
C122 C123 C126 120.7(11) . . ?
C124 C123 C126 121.6(10) . . ?
C123 C122 C120 123.1(11) . . ?
C123 C122 H122 118.6 . . ?
C120 C122 H122 118.3 . . ?
C84 C85 C86 119.7(13) . . ?
C84 C85 H85 120.4 . . ?
C86 C85 H85 119.9 . . ?
C101 C100 C105 118.1(13) . . ?
C101 C100 C86 121.9(13) . . ?
C105 C100 C86 120.0(12) . . ?
C125 C124 C123 121.8(11) . . ?
C125 C124 H124 119.1 . . ?
C123 C124 H124 119.1 . . ?
C121 C120 C122 118.3(11) . . ?
C121 C120 C119 120.3(11) . . ?
C122 C120 C119 121.3(11) . . ?
O18 C113 C112 125.1(12) . . ?
O18 C113 C115 115.5(11) . . ?
C112 C113 C115 119.4(12) . . ?
C126 C144 C130 122.2(13) . . ?
C126 C144 H144 119.2 . . ?
C130 C144 H144 118.6 . . ?
C120 C121 C125 120.3(11) . . ?
C120 C121 H121 119.8 . . ?
C125 C121 H121 120.0 . . ?
C85 C84 C89 120.2(13) . . ?
C85 C84 C83 118.9(13) . . ?
C89 C84 C83 120.7(12) . . ?
C108 C107 C106 122.4(13) . . ?
O20 C106 C107 127.2(12) . . ?
O20 C106 C104 116.1(11) . . ?
C107 C106 C104 116.6(11) . . ?
C104 C105 C100 121.8(12) . . ?
C115 C116 C119 121.3(11) . . ?
C115 C116 H116 119.5 . . ?
C119 C116 H116 119.2 . . ?
O19 C108 C107 126.4(12) . . ?
O19 C108 C109 113.7(12) . . ?
C107 C108 C109 119.9(13) . . ?
C134 C133 C132 121.7(13) . . ?
C134 C133 H133 119.1 . . ?
C132 C133 H133 119.2 . . ?
C88 C89 C84 119.8(13) . . ?
C88 C89 H89 120.1 . . ?
C84 C89 H89 120.1 . . ?
C129 C130 C144 118.4(13) . . ?
C129 C130 C141 123.9(12) . . ?
C144 C130 C141 117.6(13) . . ?
C102 C103 C104 119.9(13) . . ?
C118 C119 C116 117.9(12) . . ?
C118 C119 C120 123.1(12) . . ?
C116 C119 C120 119.0(11) . . ?
C113 C112 C111 125.7(13) . . ?
C113 C112 H112 117.2 . . ?
C111 C112 H112 117.1 . . ?
C131 C132 C133 118.5(13) . . ?
C131 C132 C125 123.1(12) . . ?
C133 C132 C125 118.4(11) . . ?
C79 C78 C80 118.7(13) . . ?
C79 C78 C77 117.2(13) . . ?
C80 C78 C77 124.0(14) . . ?
O13 C137 C138 125.2(12) . . ?
O13 C137 C134 117.9(10) . . ?
C138 C137 C134 116.9(12) . . ?
C127 C128 C129 123.7(13) . . ?
C127 C128 H128 118.3 . . ?
C129 C128 H128 118.0 . . ?
C87 C88 C89 119.5(13) . . ?
C87 C88 C90 119.5(13) . . ?
C89 C88 C90 120.8(13) . . ?
C128 C129 C130 118.8(13) . . ?
C128 C129 H129 120.8 . . ?
C130 C129 H129 120.4 . . ?
C88 C87 C86 122.6(13) . . ?
C88 C87 H87 118.9 . . ?
C86 C87 H87 118.5 . . ?
O14 C139 C138 126.4(12) . . ?
O14 C139 C140 114.8(13) . . ?
C138 C139 C140 118.7(13) . . ?
C100 C101 C102 119.3(13) . . ?
C117 C114 C115 120.7(13) . . ?
C117 C114 H114 119.6 . . ?
C115 C114 H114 119.8 . . ?
O21 C141 C142 124.5(16) . . ?
O21 C141 C130 113.3(13) . . ?
C142 C141 C130 122.2(16) . . ?
C108 C109 H10A 109.3 . . ?
C108 C109 H10B 109.6 . . ?
H10A C109 H10B 109.3 . . ?
C108 C109 H10C 110.0 . . ?
H10A C109 H10C 109.3 . . ?
H10B C109 H10C 109.3 . . ?
C82 C83 C79 119.6(14) . . ?
C82 C83 C84 120.5(12) . . ?
C79 C83 C84 119.9(12) . . ?
C116 C115 C114 118.5(12) . . ?
C116 C115 C113 118.2(11) . . ?
C114 C115 C113 123.2(12) . . ?
C136 C135 C134 120.0(14) . . ?
C136 C135 H135 119.9 . . ?
C134 C135 H135 120.1 . . ?
C132 C131 C136 121.2(13) . . ?
C132 C131 H131 119.3 . . ?
C136 C131 H131 119.5 . . ?
C119 C118 C117 120.5(13) . . ?
C119 C118 H118 119.7 . . ?
C117 C118 H118 119.8 . . ?
O17 C111 C112 122.7(12) . . ?
O17 C111 C110 116.8(12) . . ?
C112 C111 C110 120.5(14) . . ?
O16 C75 C76 122.7(14) . . ?
O16 C75 C74 117.6(13) . . ?
C76 C75 C74 119.6(14) . . ?
C103 C102 C101 121.6(13) . . ?
C78 C79 C83 121.8(13) . . ?
C78 C79 H79 119.5 . . ?
C83 C79 H79 118.8 . . ?
C81 C80 C78 121.3(15) . . ?
C81 C80 H80 119.3 . . ?
C78 C80 H80 119.4 . . ?
C143 O22 Cu6 127.6(12) . . ?
C83 C82 C81 120.2(13) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 120.0 . . ?
C135 C136 C131 120.7(14) . . ?
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.5 . . ?
O15 C77 C76 123.5(12) . . ?
O15 C77 C78 117.8(13) . . ?
C76 C77 C78 118.7(12) . . ?
C139 C138 C137 122.6(13) . . ?
C139 C138 H138 118.8 . . ?
C137 C138 H138 118.6 . . ?
C114 C117 C118 121.1(13) . . ?
C114 C117 H117 119.4 . . ?
C118 C117 H117 119.5 . . ?
C133 C134 C135 117.8(13) . . ?
C133 C134 C137 117.7(12) . . ?
C135 C134 C137 124.4(13) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.2 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.7 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C77 C76 C75 125.9(14) . . ?
C77 C76 H76 117.1 . . ?
C75 C76 H76 117.0 . . ?
C143 C142 C141 126(2) . . ?
C143 C142 H142 117.2 . . ?
C141 C142 H142 117.2 . . ?
C111 C110 H11A 109.0 . . ?
C111 C110 H11B 109.6 . . ?
H11A C110 H11B 109.4 . . ?
C111 C110 H11C 110.0 . . ?
H11A C110 H11C 109.4 . . ?
H11B C110 H11C 109.4 . . ?
O22 C143 C142 124.0(18) . . ?
O22 C143 C145 116.0(19) . . ?
C142 C143 C145 120(2) . . ?
C80 C81 C82 118.3(15) . . ?
C80 C81 H81 120.9 . . ?
C82 C81 H81 120.7 . . ?
C40 O6 Cu2 125.8(9) . . ?
O24 C96 C97 121.7(16) . . ?
O24 C96 C95 118.7(13) . . ?
C97 C96 C95 119.5(14) . . ?
C93 C95 C94 117.3(16) . . ?
C93 C95 C96 123.4(14) . . ?
C94 C95 C96 119.3(14) . . ?
O23 C98 C97 124.1(14) . . ?
O23 C98 C99 113.3(17) . . ?
C97 C98 C99 122.5(18) . . ?
C98 C97 C96 125.1(16) . . ?
C98 C97 H97 117.6 . . ?
C96 C97 H97 117.3 . . ?
C95 C93 C92 118.5(15) . . ?
C95 C93 H93 120.9 . . ?
C92 C93 H93 120.6 . . ?
C91 C92 C93 123.2(16) . . ?
C91 C92 H92 118.4 . . ?
C93 C92 H92 118.4 . . ?
C92 C91 C90 117.5(16) . . ?
C92 C91 H91 121.0 . . ?
C90 C91 H91 121.5 . . ?
C98 C99 H99A 109.4 . . ?
C98 C99 H99B 109.6 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.4 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C75 C74 H74A 109.7 . . ?
C75 C74 H74B 109.4 . . ?
H74A C74 H74B 109.5 . . ?
C75 C74 H74C 109.4 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.1 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C38 C40 124.6(16) . . ?
C41 C38 H38 117.7 . . ?
C40 C38 H38 117.7 . . ?
O6 C40 C38 124.5(15) . . ?
O6 C40 C39 114.7(14) . . ?
C38 C40 C39 120.8(16) . . ?
C90 C94 C95 122.1(15) . . ?
C90 C94 H94 118.9 . . ?
C95 C94 H94 119.0 . . ?
C94 C90 C91 121.1(14) . . ?
C94 C90 C88 121.2(13) . . ?
C91 C90 C88 117.6(13) . . ?
C143 C145 H14D 108.7 . . ?
C143 C145 H14E 109.8 . . ?
H14D C145 H14E 109.5 . . ?
C143 C145 H14F 110.0 . . ?
H14D C145 H14F 109.4 . . ?
H14E C145 H14F 109.4 . . ?
Cl2 C300 Cl1 111.0(14) . . ?
Cl5 C302 Cl30 115.9(16) . . ?
Cl4 C301 Cl3 131(4) . . ?
Cl20 C403 Cl37 117.4(14) . . ?
Cl31 C400 Cl32 99(3) . . ?
Cl25 C402 Cl35 111(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 O4 C60 -178.7(10) . . . . ?
O3 Cu1 O4 C60 1.1(10) . . . . ?
O1 Cu1 O4 C60 5(12) . . . . ?
O2 Cu1 O1 C2 -11.3(11) . . . . ?
O4 Cu1 O1 C2 165(11) . . . . ?
O3 Cu1 O1 C2 169.0(11) . . . . ?
O4 Cu1 O2 C4 -168.4(10) . . . . ?
O3 Cu1 O2 C4 20(14) . . . . ?
O1 Cu1 O2 C4 11.4(10) . . . . ?
O10 Cu3 O9 C34 5.6(10) . . . . ?
O12 Cu3 O9 C34 -164.5(10) . . . . ?
O11 Cu3 O9 C34 98(3) . . . . ?
O9 Cu3 O11 C72 84(4) . . . . ?
O10 Cu3 O11 C72 176.7(12) . . . . ?
O12 Cu3 O11 C72 -13.3(12) . . . . ?
O2 Cu1 O3 C62 176(100) . . . . ?
O4 Cu1 O3 C62 4.3(11) . . . . ?
O1 Cu1 O3 C62 -175.6(11) . . . . ?
O6 Cu2 O5 C41 9.2(11) . . . . ?
O8 Cu2 O5 C41 -174.2(11) . . . . ?
O7 Cu2 O5 C41 -36(9) . . . . ?
O9 Cu3 O12 C70 -163.9(10) . . . . ?
O10 Cu3 O12 C70 94(3) . . . . ?
O11 Cu3 O12 C70 8.7(10) . . . . ?
O9 Cu3 O10 C36 -6.8(12) . . . . ?
O12 Cu3 O10 C36 94(2) . . . . ?
O11 Cu3 O10 C36 -179.2(12) . . . . ?
O6 Cu2 O7 C26 179.7(13) . . . . ?
O8 Cu2 O7 C26 3.3(13) . . . . ?
O5 Cu2 O7 C26 -135(8) . . . . ?
O6 Cu2 O8 C23 -52(6) . . . . ?
O5 Cu2 O8 C23 177.0(12) . . . . ?
O7 Cu2 O8 C23 -1.1(12) . . . . ?
Cu1 O2 C4 C3 -5.7(18) . . . . ?
Cu1 O2 C4 C5 177.1(8) . . . . ?
C10 C9 C11 C15 -142.8(12) . . . . ?
C8 C9 C11 C15 40.9(18) . . . . ?
C10 C9 C11 C12 32.6(18) . . . . ?
C8 C9 C11 C12 -143.7(14) . . . . ?
C12 C13 C14 C16 -0.8(17) . . . . ?
C28 C13 C14 C16 -177.3(11) . . . . ?
C53 C51 C50 C49 -2.7(17) . . . . ?
C53 C51 C50 C65 -178.3(10) . . . . ?
C64 C65 C50 C51 -152.3(12) . . . . ?
C66 C65 C50 C51 27.9(17) . . . . ?
C64 C65 C50 C49 32.1(16) . . . . ?
C66 C65 C50 C49 -147.6(11) . . . . ?
C30 C29 C28 C32 -1.2(18) . . . . ?
C30 C29 C28 C13 178.9(11) . . . . ?
C12 C13 C28 C32 -154.1(11) . . . . ?
C14 C13 C28 C32 22.2(17) . . . . ?
C12 C13 C28 C29 25.7(17) . . . . ?
C14 C13 C28 C29 -157.9(11) . . . . ?
C48 C52 C53 C51 0.7(17) . . . . ?
C48 C52 C53 C54 -174.7(10) . . . . ?
C50 C51 C53 C52 0.2(16) . . . . ?
C50 C51 C53 C54 175.4(10) . . . . ?
C55 C54 C53 C52 25.4(16) . . . . ?
C56 C54 C53 C52 -150.5(12) . . . . ?
C55 C54 C53 C51 -149.9(11) . . . . ?
C56 C54 C53 C51 34.2(17) . . . . ?
Cu3 O9 C34 C35 -3.7(19) . . . . ?
Cu3 O9 C34 C33 177.1(8) . . . . ?
C55 C54 C56 C57 -6(2) . . . . ?
C53 C54 C56 C57 169.7(13) . . . . ?
O9 C34 C33 C32 23.9(17) . . . . ?
C35 C34 C33 C32 -155.4(12) . . . . ?
O9 C34 C33 C31 -153.0(11) . . . . ?
C35 C34 C33 C31 27.7(18) . . . . ?
C51 C50 C49 C48 4.4(17) . . . . ?
C65 C50 C49 C48 -179.8(11) . . . . ?
C32 C33 C31 C30 2.0(18) . . . . ?
C34 C33 C31 C30 179.0(12) . . . . ?
C12 C11 C15 C16 2.4(18) . . . . ?
C9 C11 C15 C16 177.9(10) . . . . ?
C14 C13 C12 C11 4.4(17) . . . . ?
C28 C13 C12 C11 -179.1(11) . . . . ?
C15 C11 C12 C13 -5.1(17) . . . . ?
C9 C11 C12 C13 179.4(10) . . . . ?
Cu1 O4 C60 C61 -5.4(18) . . . . ?
Cu1 O4 C60 C59 179.6(8) . . . . ?
C56 C54 C55 C59 5.8(18) . . . . ?
C53 C54 C55 C59 -170.3(12) . . . . ?
C68 C69 C66 C65 1.3(17) . . . . ?
C70 C69 C66 C65 178.0(10) . . . . ?
C64 C65 C66 C69 -2.5(16) . . . . ?
C50 C65 C66 C69 177.3(11) . . . . ?
Cu1 O3 C62 C61 -6(2) . . . . ?
Cu1 O3 C62 C63 170.8(9) . . . . ?
Cu3 O12 C70 C71 0.5(17) . . . . ?
Cu3 O12 C70 C69 -178.7(8) . . . . ?
C72 C71 C70 O12 -10(2) . . . . ?
C72 C71 C70 C69 169.5(12) . . . . ?
C66 C69 C70 O12 21.6(16) . . . . ?
C68 C69 C70 O12 -161.7(11) . . . . ?
C66 C69 C70 C71 -157.6(12) . . . . ?
C68 C69 C70 C71 19.1(18) . . . . ?
C18 C17 C22 C21 4(2) . . . . ?
C16 C17 C22 C21 -176.9(13) . . . . ?
Cu3 O10 C36 C35 6(2) . . . . ?
Cu3 O10 C36 C37 -175.7(11) . . . . ?
C54 C55 C59 C58 -3.3(19) . . . . ?
C54 C55 C59 C60 176.0(11) . . . . ?
O4 C60 C59 C58 -141.5(13) . . . . ?
C61 C60 C59 C58 43.1(18) . . . . ?
O4 C60 C59 C55 39.2(17) . . . . ?
C61 C60 C59 C55 -136.1(13) . . . . ?
C31 C33 C32 C28 -0.1(18) . . . . ?
C34 C33 C32 C28 -177.1(11) . . . . ?
C29 C28 C32 C33 -0.3(17) . . . . ?
C13 C28 C32 C33 179.6(11) . . . . ?
C46 C45 C44 C42 3(2) . . . . ?
C48 C45 C44 C42 178.7(13) . . . . ?
C50 C49 C48 C52 -3.5(17) . . . . ?
C50 C49 C48 C45 -179.6(11) . . . . ?
C53 C52 C48 C49 1.0(18) . . . . ?
C53 C52 C48 C45 177.2(11) . . . . ?
C46 C45 C48 C49 -148.0(13) . . . . ?
C44 C45 C48 C49 36.6(19) . . . . ?
C46 C45 C48 C52 36.0(19) . . . . ?
C44 C45 C48 C52 -139.4(13) . . . . ?
C13 C14 C16 C15 -1.8(18) . . . . ?
C13 C14 C16 C17 178.2(11) . . . . ?
C11 C15 C16 C14 1.0(18) . . . . ?
C11 C15 C16 C17 -179.0(11) . . . . ?
C18 C17 C16 C14 32(2) . . . . ?
C22 C17 C16 C14 -147.1(12) . . . . ?
C18 C17 C16 C15 -147.9(15) . . . . ?
C22 C17 C16 C15 32.9(18) . . . . ?
C28 C29 C30 C31 3.2(19) . . . . ?
C33 C31 C30 C29 -3.6(19) . . . . ?
Cu2 O5 C41 C38 -5(2) . . . . ?
Cu2 O5 C41 C42 176.9(8) . . . . ?
C11 C9 C10 C5 -176.7(12) . . . . ?
C8 C9 C10 C5 0(2) . . . . ?
Cu1 O1 C2 C3 5(2) . . . . ?
Cu1 O1 C2 C1 -168.3(10) . . . . ?
C55 C59 C58 C57 1(2) . . . . ?
C60 C59 C58 C57 -178.2(13) . . . . ?
Cu2 O7 C26 C25 -2(2) . . . . ?
Cu2 O7 C26 C27 174.6(11) . . . . ?
C9 C10 C5 C6 -4(2) . . . . ?
C9 C10 C5 C4 -177.9(12) . . . . ?
O2 C4 C5 C10 9.1(18) . . . . ?
C3 C4 C5 C10 -168.3(13) . . . . ?
O2 C4 C5 C6 -164.1(15) . . . . ?
C3 C4 C5 C6 19(2) . . . . ?
C70 C71 C72 O11 4(2) . . . . ?
C70 C71 C72 C73 -174.6(14) . . . . ?
Cu3 O11 C72 C71 9(2) . . . . ?
Cu3 O11 C72 C73 -171.6(10) . . . . ?
O9 C34 C35 C36 1(2) . . . . ?
C33 C34 C35 C36 179.8(13) . . . . ?
O10 C36 C35 C34 -2(2) . . . . ?
C37 C36 C35 C34 179.8(14) . . . . ?
C66 C65 C64 C67 2.4(17) . . . . ?
C50 C65 C64 C67 -177.3(12) . . . . ?
C66 C69 C68 C67 0.1(19) . . . . ?
C70 C69 C68 C67 -176.6(12) . . . . ?
O4 C60 C61 C62 5(2) . . . . ?
C59 C60 C61 C62 180.0(13) . . . . ?
O3 C62 C61 C60 1(2) . . . . ?
C63 C62 C61 C60 -175.3(14) . . . . ?
C45 C44 C42 C43 -3(2) . . . . ?
C45 C44 C42 C41 177.3(12) . . . . ?
O5 C41 C42 C44 22.7(19) . . . . ?
C38 C41 C42 C44 -155.6(15) . . . . ?
O5 C41 C42 C43 -157.2(14) . . . . ?
C38 C41 C42 C43 24(2) . . . . ?
Cu2 O8 C23 C25 -2(2) . . . . ?
Cu2 O8 C23 C21 -177.1(9) . . . . ?
C10 C9 C8 C7 5(2) . . . . ?
C11 C9 C8 C7 -178.9(17) . . . . ?
O2 C4 C3 C2 -5(2) . . . . ?
C5 C4 C3 C2 172.4(13) . . . . ?
O1 C2 C3 C4 5(2) . . . . ?
C1 C2 C3 C4 178.4(14) . . . . ?
C17 C22 C21 C20 -6(2) . . . . ?
C17 C22 C21 C23 177.9(13) . . . . ?
O8 C23 C21 C22 39(2) . . . . ?
C25 C23 C21 C22 -136.8(15) . . . . ?
O8 C23 C21 C20 -137.4(15) . . . . ?
C25 C23 C21 C20 47(2) . . . . ?
C48 C45 C46 C47 -176.1(14) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C45 C46 C47 C43 -2(3) . . . . ?
C22 C17 C18 C19 1(2) . . . . ?
C16 C17 C18 C19 -178.1(15) . . . . ?
O8 C23 C25 C26 4(3) . . . . ?
C21 C23 C25 C26 179.1(14) . . . . ?
O7 C26 C25 C23 -2(3) . . . . ?
C27 C26 C25 C23 -178.7(15) . . . . ?
C65 C64 C67 C68 -1(2) . . . . ?
C69 C68 C67 C64 0(2) . . . . ?
C54 C56 C57 C58 5(2) . . . . ?
C59 C58 C57 C56 -2(2) . . . . ?
C22 C21 C20 C19 3(2) . . . . ?
C23 C21 C20 C19 179.4(15) . . . . ?
C46 C47 C43 C42 3(3) . . . . ?
C44 C42 C43 C47 0(2) . . . . ?
C41 C42 C43 C47 179.6(15) . . . . ?
C9 C8 C7 C6 -4(3) . . . . ?
C21 C20 C19 C18 1(3) . . . . ?
C17 C18 C19 C20 -4(3) . . . . ?
C8 C7 C6 C5 -1(3) . . . . ?
C10 C5 C6 C7 5(3) . . . . ?
C4 C5 C6 C7 178.4(17) . . . . ?
O18 Cu5 O20 C106 175.1(9) . . . . ?
O17 Cu5 O20 C106 -31(7) . . . . ?
O19 Cu5 O20 C106 -3.1(10) . . . . ?
O20 Cu5 O18 C113 172.8(10) . . . . ?
O17 Cu5 O18 C113 -5.7(10) . . . . ?
O19 Cu5 O18 C113 -45(8) . . . . ?
O18 Cu5 O19 C108 -143(7) . . . . ?
O20 Cu5 O19 C108 -1.2(10) . . . . ?
O17 Cu5 O19 C108 177.2(10) . . . . ?
O18 Cu5 O17 C111 7.8(11) . . . . ?
O20 Cu5 O17 C111 -146(6) . . . . ?
O19 Cu5 O17 C111 -174.0(11) . . . . ?
O16 Cu4 O13 C137 32(13) . . . . ?
O14 Cu4 O13 C137 3.2(11) . . . . ?
O15 Cu4 O13 C137 -179.9(11) . . . . ?
O16 Cu4 O15 C77 -5.9(13) . . . . ?
O13 Cu4 O15 C77 175.1(13) . . . . ?
O14 Cu4 O15 C77 -60(7) . . . . ?
O13 Cu4 O16 C75 159(12) . . . . ?
O14 Cu4 O16 C75 -171.6(13) . . . . ?
O15 Cu4 O16 C75 11.4(13) . . . . ?
O23 Cu6 O21 C141 -81.6(18) . . . . ?
O24 Cu6 O21 C141 175.4(11) . . . . ?
O22 Cu6 O21 C141 13.0(12) . . . . ?
O23 Cu6 O24 C96 -7.2(12) . . . . ?
O21 Cu6 O24 C96 153.8(11) . . . . ?
O22 Cu6 O24 C96 -104.0(18) . . . . ?
O16 Cu4 O14 C139 173.6(13) . . . . ?
O13 Cu4 O14 C139 -7.4(13) . . . . ?
O15 Cu4 O14 C139 -133(6) . . . . ?
C144 C126 C127 C128 -0.2(17) . . . . ?
C123 C126 C127 C128 -178.5(11) . . . . ?
O21 Cu6 O23 C98 -89.8(18) . . . . ?
O24 Cu6 O23 C98 12.8(11) . . . . ?
O22 Cu6 O23 C98 174.9(12) . . . . ?
C144 C126 C123 C122 152.4(11) . . . . ?
C127 C126 C123 C122 -29.5(17) . . . . ?
C144 C126 C123 C124 -21.2(18) . . . . ?
C127 C126 C123 C124 156.9(11) . . . . ?
C124 C123 C122 C120 -2.5(17) . . . . ?
C126 C123 C122 C120 -176.4(11) . . . . ?
C87 C86 C85 C84 -1.8(18) . . . . ?
C100 C86 C85 C84 175.9(11) . . . . ?
C87 C86 C100 C101 -32.9(19) . . . . ?
C85 C86 C100 C101 149.6(13) . . . . ?
C87 C86 C100 C105 145.4(12) . . . . ?
C85 C86 C100 C105 -32.1(18) . . . . ?
C121 C125 C124 C123 -0.2(18) . . . . ?
C132 C125 C124 C123 -176.2(11) . . . . ?
C122 C123 C124 C125 2.6(17) . . . . ?
C126 C123 C124 C125 176.5(11) . . . . ?
C123 C122 C120 C121 -0.2(18) . . . . ?
C123 C122 C120 C119 177.1(11) . . . . ?
Cu5 O18 C113 C112 1.8(18) . . . . ?
Cu5 O18 C113 C115 -179.9(8) . . . . ?
C127 C126 C144 C130 -0.5(18) . . . . ?
C123 C126 C144 C130 177.7(12) . . . . ?
C122 C120 C121 C125 2.8(17) . . . . ?
C119 C120 C121 C125 -174.6(11) . . . . ?
C124 C125 C121 C120 -2.6(18) . . . . ?
C132 C125 C121 C120 173.5(11) . . . . ?
C86 C85 C84 C89 3.4(18) . . . . ?
C86 C85 C84 C83 -172.2(11) . . . . ?
Cu5 O20 C106 C107 6.7(18) . . . . ?
Cu5 O20 C106 C104 -177.6(7) . . . . ?
C108 C107 C106 O20 -5(2) . . . . ?
C108 C107 C106 C104 179.0(12) . . . . ?
C105 C104 C106 O20 -36.9(16) . . . . ?
C103 C104 C106 O20 143.5(12) . . . . ?
C105 C104 C106 C107 139.3(12) . . . . ?
C103 C104 C106 C107 -40.3(17) . . . . ?
C103 C104 C105 C100 2.1(18) . . . . ?
C106 C104 C105 C100 -177.5(11) . . . . ?
C101 C100 C105 C104 -3.0(19) . . . . ?
C86 C100 C105 C104 178.6(11) . . . . ?
Cu5 O19 C108 C107 3(2) . . . . ?
Cu5 O19 C108 C109 -177.7(10) . . . . ?
C106 C107 C108 O19 0(2) . . . . ?
C106 C107 C108 C109 -179.5(13) . . . . ?
C85 C84 C89 C88 -1.9(19) . . . . ?
C83 C84 C89 C88 173.7(12) . . . . ?
C126 C144 C130 C129 -0.1(19) . . . . ?
C126 C144 C130 C141 176.4(11) . . . . ?
C105 C104 C103 C102 0.5(19) . . . . ?
C106 C104 C103 C102 -179.9(12) . . . . ?
C115 C116 C119 C118 0(2) . . . . ?
C115 C116 C119 C120 178.9(12) . . . . ?
C121 C120 C119 C118 -39(2) . . . . ?
C122 C120 C119 C118 143.2(14) . . . . ?
C121 C120 C119 C116 141.8(12) . . . . ?
C122 C120 C119 C116 -35.5(18) . . . . ?
O18 C113 C112 C111 3(2) . . . . ?
C115 C113 C112 C111 -175.6(13) . . . . ?
C134 C133 C132 C131 -0.1(18) . . . . ?
C134 C133 C132 C125 177.5(11) . . . . ?
C124 C125 C132 C131 -32.7(18) . . . . ?
C121 C125 C132 C131 151.3(12) . . . . ?
C124 C125 C132 C133 149.9(12) . . . . ?
C121 C125 C132 C133 -26.1(17) . . . . ?
Cu4 O13 C137 C138 -2(2) . . . . ?
Cu4 O13 C137 C134 179.0(9) . . . . ?
C126 C127 C128 C129 1.7(19) . . . . ?
C84 C89 C88 C87 -1.3(19) . . . . ?
C84 C89 C88 C90 -175.4(12) . . . . ?
C127 C128 C129 C130 -2.3(19) . . . . ?
C144 C130 C129 C128 1.4(18) . . . . ?
C141 C130 C129 C128 -174.8(13) . . . . ?
C89 C88 C87 C86 2.9(19) . . . . ?
C90 C88 C87 C86 177.2(11) . . . . ?
C85 C86 C87 C88 -1.4(18) . . . . ?
C100 C86 C87 C88 -179.0(12) . . . . ?
Cu4 O14 C139 C138 11(2) . . . . ?
Cu4 O14 C139 C140 -172.5(11) . . . . ?
C105 C100 C101 C102 1(2) . . . . ?
C86 C100 C101 C102 179.8(12) . . . . ?
Cu6 O21 C141 C142 -12(2) . . . . ?
Cu6 O21 C141 C130 168.5(8) . . . . ?
C129 C130 C141 O21 156.1(12) . . . . ?
C144 C130 C141 O21 -20.2(18) . . . . ?
C129 C130 C141 C142 -23(2) . . . . ?
C144 C130 C141 C142 160.6(15) . . . . ?
C85 C84 C83 C82 -38.2(19) . . . . ?
C89 C84 C83 C82 146.2(14) . . . . ?
C85 C84 C83 C79 140.4(13) . . . . ?
C89 C84 C83 C79 -35.2(19) . . . . ?
C119 C116 C115 C114 0(2) . . . . ?
C119 C116 C115 C113 -177.6(12) . . . . ?
C117 C114 C115 C116 1(2) . . . . ?
C117 C114 C115 C113 178.4(16) . . . . ?
O18 C113 C115 C116 -21.2(18) . . . . ?
C112 C113 C115 C116 157.1(13) . . . . ?
O18 C113 C115 C114 161.1(14) . . . . ?
C112 C113 C115 C114 -21(2) . . . . ?
C133 C132 C131 C136 -3(2) . . . . ?
C125 C132 C131 C136 179.9(13) . . . . ?
C116 C119 C118 C117 -1(2) . . . . ?
C120 C119 C118 C117 179.9(15) . . . . ?
Cu5 O17 C111 C112 -6.1(19) . . . . ?
Cu5 O17 C111 C110 174.5(10) . . . . ?
C113 C112 C111 O17 0(2) . . . . ?
C113 C112 C111 C110 179.0(14) . . . . ?
Cu4 O16 C75 C76 -11(2) . . . . ?
Cu4 O16 C75 C74 174.3(10) . . . . ?
C104 C103 C102 C101 -2(2) . . . . ?
C100 C101 C102 C103 1(2) . . . . ?
C80 C78 C79 C83 -2(2) . . . . ?
C77 C78 C79 C83 -177.5(14) . . . . ?
C82 C83 C79 C78 0(2) . . . . ?
C84 C83 C79 C78 -178.4(14) . . . . ?
C79 C78 C80 C81 4(3) . . . . ?
C77 C78 C80 C81 179.3(17) . . . . ?
O23 Cu6 O22 C143 156(2) . . . . ?
O21 Cu6 O22 C143 -5(2) . . . . ?
O24 Cu6 O22 C143 -107(2) . . . . ?
C79 C83 C82 C81 -1(2) . . . . ?
C84 C83 C82 C81 177.9(15) . . . . ?
C134 C135 C136 C131 -3(2) . . . . ?
C132 C131 C136 C135 4(2) . . . . ?
Cu4 O15 C77 C76 0(2) . . . . ?
Cu4 O15 C77 C78 179.6(10) . . . . ?
C79 C78 C77 O15 -23(2) . . . . ?
C80 C78 C77 O15 161.3(16) . . . . ?
C79 C78 C77 C76 156.7(16) . . . . ?
C80 C78 C77 C76 -19(3) . . . . ?
O14 C139 C138 C137 -9(3) . . . . ?
C140 C139 C138 C137 175.0(14) . . . . ?
O13 C137 C138 C139 4(2) . . . . ?
C134 C137 C138 C139 -177.5(14) . . . . ?
C115 C114 C117 C118 -2(3) . . . . ?
C119 C118 C117 C114 2(3) . . . . ?
C132 C133 C134 C135 1.4(19) . . . . ?
C132 C133 C134 C137 179.4(11) . . . . ?
C136 C135 C134 C133 0(2) . . . . ?
C136 C135 C134 C137 -177.9(13) . . . . ?
O13 C137 C134 C133 -40.3(18) . . . . ?
C138 C137 C134 C133 141.0(13) . . . . ?
O13 C137 C134 C135 137.5(14) . . . . ?
C138 C137 C134 C135 -41(2) . . . . ?
O15 C77 C76 C75 5(3) . . . . ?
C78 C77 C76 C75 -175.1(17) . . . . ?
O16 C75 C76 C77 1(3) . . . . ?
C74 C75 C76 C77 176.0(16) . . . . ?
O21 C141 C142 C143 0(3) . . . . ?
C130 C141 C142 C143 178.6(19) . . . . ?
Cu6 O22 C143 C142 -5(4) . . . . ?
Cu6 O22 C143 C145 177.9(18) . . . . ?
C141 C142 C143 O22 10(4) . . . . ?
C141 C142 C143 C145 -173(2) . . . . ?
C78 C80 C81 C82 -4(3) . . . . ?
C83 C82 C81 C80 3(3) . . . . ?
O8 Cu2 O6 C40 -139(5) . . . . ?
O5 Cu2 O6 C40 -8.1(14) . . . . ?
O7 Cu2 O6 C40 170.0(14) . . . . ?
Cu6 O24 C96 C97 -3.8(18) . . . . ?
Cu6 O24 C96 C95 172.6(8) . . . . ?
O24 C96 C95 C93 178.9(13) . . . . ?
C97 C96 C95 C93 -5(2) . . . . ?
O24 C96 C95 C94 1.6(18) . . . . ?
C97 C96 C95 C94 178.0(12) . . . . ?
Cu6 O23 C98 C97 -8.3(19) . . . . ?
Cu6 O23 C98 C99 170.8(10) . . . . ?
O23 C98 C97 C96 -7(2) . . . . ?
C99 C98 C97 C96 174.3(14) . . . . ?
O24 C96 C97 C98 13(2) . . . . ?
C95 C96 C97 C98 -163.2(13) . . . . ?
C94 C95 C93 C92 -8(2) . . . . ?
C96 C95 C93 C92 175.0(13) . . . . ?
C95 C93 C92 C91 6(2) . . . . ?
C93 C92 C91 C90 -1(2) . . . . ?
O5 C41 C38 C40 -4(3) . . . . ?
C42 C41 C38 C40 174.2(16) . . . . ?
Cu2 O6 C40 C38 3(3) . . . . ?
Cu2 O6 C40 C39 -178.9(11) . . . . ?
C41 C38 C40 O6 5(3) . . . . ?
C41 C38 C40 C39 -173.1(17) . . . . ?
C93 C95 C94 C90 5(2) . . . . ?
C96 C95 C94 C90 -177.1(12) . . . . ?
C95 C94 C90 C91 -1(2) . . . . ?
C95 C94 C90 C88 -178.0(11) . . . . ?
C92 C91 C90 C94 -2(2) . . . . ?
C92 C91 C90 C88 175.6(13) . . . . ?
C87 C88 C90 C94 -32.2(18) . . . . ?
C89 C88 C90 C94 142.0(14) . . . . ?
C87 C88 C90 C91 150.3(13) . . . . ?
C89 C88 C90 C91 -35.5(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        70.94
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         4.136
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.243
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.750 0.000 383 62 ' '
2 0.750 0.250 0.000 383 62 ' '
3 0.185 0.110 0.115 33 8 ' '
4 0.685 0.610 0.115 33 8 ' '
5 0.169 0.665 0.088 6 1 ' '
6 0.669 0.165 0.088 6 1 ' '
7 0.500 0.864 0.250 157 44 ' '
8 1.000 0.364 0.250 157 44 ' '
9 0.239 0.568 0.241 7 2 ' '
10 0.739 0.068 0.241 7 2 ' '
11 0.261 0.068 0.259 7 2 ' '
12 0.761 0.568 0.259 7 2 ' '
13 0.250 0.250 0.500 383 61 ' '
14 0.750 0.750 0.500 383 61 ' '
15 0.315 0.610 0.385 33 8 ' '
16 0.815 0.110 0.385 33 8 ' '
17 0.331 0.165 0.412 6 0 ' '
18 0.831 0.665 0.412 6 0 ' '
19 0.185 0.890 0.615 33 6 ' '
20 0.685 0.390 0.615 33 6 ' '
21 0.169 0.335 0.588 6 1 ' '
22 0.669 0.835 0.588 6 1 ' '
23 0.500 0.136 0.750 157 44 ' '
24 1.000 0.636 0.750 157 44 ' '
25 0.239 0.432 0.741 7 2 ' '
26 0.739 0.932 0.741 7 2 ' '
27 0.261 0.932 0.759 7 2 ' '
28 0.761 0.432 0.759 7 2 ' '
29 0.315 0.390 0.885 33 7 ' '
30 0.815 0.890 0.885 33 7 ' '
31 0.331 0.835 0.912 6 1 ' '
32 0.831 0.335 0.912 6 1 ' '
_platon_squeeze_details          
;
;
