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#  experimental, refinement, atomic coordinates,
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data_PgC7Cu

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C384 H432 O72 Cu24, 14(C3 H6 O), 10(C H4 O)'
_chemical_formula_sum            'C436 H556 Cu24 O96'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         8857.73

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   22.0457(7)
_cell_length_b                   22.4594(7)
_cell_length_c                   23.5621(8)
_cell_angle_alpha                65.687(2)
_cell_angle_beta                 82.024(2)
_cell_angle_gamma                74.965(2)
_cell_volume                     10261.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9417
_cell_measurement_theta_min      4.7
_cell_measurement_theta_max      64.9
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             4636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.949
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec microfocus tube'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111222
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.454
_diffrn_reflns_theta_max         65.083
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.844
_reflns_number_total             31348
_reflns_number_gt                25697
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
;
 Some heptyl groups were ordered and some disordered.  Those
 disordered groups which could be modelled from the electron 
 density were included with no more than two orientations
 which were restrained to reasonable geometery and the thermal
 parameters were constrained as required.  Some chains could 
 not be modelled without the use of calculated positions for 
 some C atoms.  These were then restrained and constrained as
 required. The resulting model does not fully describe the 
 disorder of these alkyl chains, but gives a plausible 
 description, though some chemically unreasonable inter-
 molecular interactions are observed.  The use of BUMP
 to prevent these led to unstable refinement.  SQUEEZE was 
 used to estimate the number of solvent molecules and was 
 consistent with about 14 acetone and 10 methanol molecules per 
 nanocapsule.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1633P)²+76.8364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31348
_refine_ls_number_parameters     2064
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2783
_refine_ls_wR_factor_gt          0.2578
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.18386(5) 0.67287(5) 0.56178(4) 0.0322(2) Uani 1 1 d . . . . .
Cu2 Cu 0.14869(4) 0.55453(5) 0.50745(4) 0.0286(2) Uani 1 1 d . . . . .
Cu3 Cu 0.19541(4) 0.70837(5) 0.39446(4) 0.0288(2) Uani 1 1 d . . . . .
Cu4 Cu 0.32196(4) 0.66415(5) 0.69280(5) 0.0296(2) Uani 1 1 d . . . . .
Cu5 Cu 0.47787(4) 0.69941(4) 0.68380(5) 0.0287(2) Uani 1 1 d . . . . .
Cu6 Cu 0.62003(4) 0.75569(4) 0.52190(4) 0.0254(2) Uani 1 1 d . . . . .
Cu7 Cu 0.53306(4) 0.31540(5) 0.83797(5) 0.0309(2) Uani 1 1 d . . . . .
Cu8 Cu 0.50874(4) 0.18727(5) 0.79024(5) 0.0284(2) Uani 1 1 d . . . . .
Cu9 Cu 0.37636(4) 0.20684(4) 0.64522(4) 0.0264(2) Uani 1 1 d . . . . .
Cu10 Cu 0.24976(4) 0.33578(5) 0.54682(4) 0.0262(2) Uani 1 1 d . . . . .
Cu11 Cu 0.55530(4) 0.45963(5) 0.20227(5) 0.0308(2) Uani 1 1 d . . . . .
Cu12 Cu 0.33493(4) 0.77645(5) 0.22966(5) 0.0302(2) Uani 1 1 d . . . . .
C6 C 0.4613(14) 0.3100(15) 0.6450(13) 0.191(10) Uiso 1 1 d . . . . .
O1A O 0.1728(2) 0.6332(2) 0.6516(2) 0.0280(10) Uani 1 1 d . . . . .
O2A O 0.1644(2) 0.5934(2) 0.5618(2) 0.0300(10) Uani 1 1 d . . . . .
O3A O 0.1347(2) 0.4785(2) 0.5837(2) 0.0284(10) Uani 1 1 d . . . . .
O4A O 0.1896(2) 0.3624(2) 0.6046(2) 0.0289(10) Uani 1 1 d . . . . .
O5A O 0.30001(19) 0.2762(2) 0.6188(2) 0.0283(10) Uani 1 1 d . . . . .
O6A O 0.3497(2) 0.2002(2) 0.7290(2) 0.0288(10) Uani 1 1 d . . . . .
O7A O 0.4190(2) 0.1891(2) 0.8061(2) 0.0293(10) Uani 1 1 d . . . . .
O8A O 0.4920(2) 0.2605(2) 0.8181(2) 0.0314(10) Uani 1 1 d . . . . .
O9A O 0.45179(19) 0.3475(2) 0.8723(2) 0.0287(10) Uani 1 1 d . . . . .
O10A O 0.4057(2) 0.4657(2) 0.8488(2) 0.0302(10) Uani 1 1 d . . . . .
O11A O 0.3657(2) 0.5828(2) 0.7554(2) 0.0332(11) Uani 1 1 d . . . . .
O12A O 0.24739(19) 0.6277(2) 0.7214(2) 0.0287(10) Uani 1 1 d . . . . .
C1A C 0.1273(3) 0.4725(3) 0.7430(3) 0.0266(14) Uani 1 1 d . . . . .
H1A H 0.1190 0.4445 0.7850 0.032 Uiso 1 1 calc R U . . .
C2A C 0.1428(3) 0.5328(3) 0.7313(3) 0.0247(13) Uani 1 1 d . . . . .
C3A C 0.1556(3) 0.5730(3) 0.6698(3) 0.0270(14) Uani 1 1 d . . . . .
C4A C 0.1512(3) 0.5534(3) 0.6220(3) 0.0268(14) Uani 1 1 d . . . . .
C5A C 0.1357(3) 0.4927(3) 0.6354(3) 0.0264(13) Uani 1 1 d . . . . .
C6A C 0.1233(3) 0.4509(3) 0.6961(3) 0.0228(13) Uani 1 1 d . . . . .
C7A C 0.1118(3) 0.3816(3) 0.7095(3) 0.0238(13) Uani 1 1 d D . . . .
H7A H 0.0932 0.3852 0.6716 0.029 Uiso 1 1 calc R U . . .
C8A C 0.2007(3) 0.2920(3) 0.7749(3) 0.0255(13) Uani 1 1 d . . . . .
H8A H 0.1778 0.2959 0.8109 0.031 Uiso 1 1 calc R U . . .
C9A C 0.1750(3) 0.3319(3) 0.7174(3) 0.0236(13) Uani 1 1 d . . . . .
C10A C 0.2100(3) 0.3267(3) 0.6646(3) 0.0249(13) Uani 1 1 d . . . . .
C11A C 0.2675(3) 0.2821(3) 0.6708(3) 0.0265(13) Uani 1 1 d . . . . .
C12A C 0.2923(3) 0.2425(3) 0.7290(3) 0.0251(13) Uani 1 1 d . . . . .
C13A C 0.2589(3) 0.2460(3) 0.7826(3) 0.0253(13) Uani 1 1 d . . . . .
C14A C 0.2875(3) 0.2029(3) 0.8460(3) 0.0253(13) Uani 1 1 d D . . . .
H14A H 0.3154 0.1616 0.8424 0.030 Uiso 1 1 calc R U . . .
C15A C 0.3093(3) 0.2849(3) 0.8869(3) 0.0261(13) Uani 1 1 d . . . . .
H15A H 0.2670 0.2908 0.9026 0.031 Uiso 1 1 calc R U . . .
C16A C 0.3300(3) 0.2399(3) 0.8582(3) 0.0262(13) Uani 1 1 d . . . . .
C17A C 0.3923(3) 0.2319(3) 0.8359(3) 0.0278(14) Uani 1 1 d . . . . .
C18A C 0.4312(3) 0.2686(3) 0.8417(3) 0.0266(14) Uani 1 1 d . . . . .
C19A C 0.4097(3) 0.3134(3) 0.8693(3) 0.0260(13) Uani 1 1 d . . . . .
C20A C 0.3474(3) 0.3219(3) 0.8938(3) 0.0267(13) Uani 1 1 d . . . . .
C21A C 0.3234(3) 0.3750(3) 0.9213(3) 0.0260(13) Uani 1 1 d . . . . .
H21A H 0.3605 0.3781 0.9391 0.031 Uiso 1 1 calc R U . . .
C22A C 0.2379(3) 0.4678(3) 0.8514(3) 0.0269(14) Uani 1 1 d . . . . .
H22A H 0.2084 0.4410 0.8730 0.032 Uiso 1 1 calc R U . . .
C23A C 0.3006(3) 0.4435(3) 0.8694(3) 0.0257(13) Uani 1 1 d . . . . .
C24A C 0.3430(3) 0.4827(3) 0.8364(3) 0.0270(14) Uani 1 1 d . . . . .
C25A C 0.3229(3) 0.5442(3) 0.7875(3) 0.0282(14) Uani 1 1 d . . . . .
C26A C 0.2611(3) 0.5666(3) 0.7711(3) 0.0272(14) Uani 1 1 d . . . . .
C27A C 0.2172(3) 0.5290(3) 0.8033(3) 0.0266(13) Uani 1 1 d . . . . .
C28A C 0.1493(3) 0.5543(3) 0.7834(3) 0.0255(13) Uani 1 1 d . . . . .
H28A H 0.1421 0.6042 0.7638 0.031 Uiso 1 1 calc R U . . .
C29A C 0.0644(3) 0.3600(3) 0.7640(3) 0.0285(14) Uani 1 1 d D . . . .
H29A H 0.0805 0.3591 0.8016 0.034 Uiso 1 1 calc R U . . .
H29B H 0.0244 0.3942 0.7542 0.034 Uiso 1 1 calc R U . . .
C30A C 0.0511(3) 0.2913(3) 0.7790(3) 0.0372(17) Uani 1 1 d D . . . .
H30A H 0.0910 0.2570 0.7886 0.045 Uiso 1 1 calc R U . . .
H30B H 0.0229 0.2799 0.8166 0.045 Uiso 1 1 calc R U . . .
C31A C 0.0207(3) 0.2888(3) 0.7256(3) 0.048(2) Uani 1 1 d D . . . .
H31A H 0.0514 0.2929 0.6901 0.058 Uiso 1 1 calc R U . . .
H31B H -0.0157 0.3273 0.7115 0.058 Uiso 1 1 calc R U . . .
C32A C -0.0014(4) 0.2230(4) 0.7458(4) 0.061(3) Uani 1 1 d D . . . .
H32A H 0.0339 0.1844 0.7643 0.073 Uiso 1 1 calc R U . A 1
H32B H -0.0356 0.2214 0.7780 0.073 Uiso 1 1 calc R U . A 1
C33A C -0.0250(6) 0.2177(5) 0.6900(4) 0.134(4) Uiso 1 1 d D . . B 1
H33A H -0.0607 0.2561 0.6723 0.160 Uiso 1 1 calc R U . B 1
H33B H 0.0091 0.2211 0.6574 0.160 Uiso 1 1 calc R U . B 1
C34A C -0.0461(12) 0.1523(8) 0.7067(7) 0.070(9) Uiso 0.5 1 d D . P B 1
H34A H -0.0862 0.1533 0.7315 0.084 Uiso 0.5 1 calc R U P B 1
H34B H -0.0142 0.1138 0.7324 0.084 Uiso 0.5 1 calc R U P B 1
C35A C -0.055(2) 0.1438(15) 0.6468(11) 0.162(16) Uiso 0.5 1 d D . P B 1
H35A H -0.0687 0.1022 0.6580 0.244 Uiso 0.5 1 calc R U P B 1
H35B H -0.0148 0.1419 0.6229 0.244 Uiso 0.5 1 calc R U P B 1
H35C H -0.0865 0.1819 0.6216 0.244 Uiso 0.5 1 calc R U P B 1
C36A C 0.2391(3) 0.1794(3) 0.8994(3) 0.0336(15) Uani 1 1 d D . . . .
H36A H 0.2608 0.1545 0.9393 0.040 Uiso 1 1 calc R U . . .
H36B H 0.2083 0.2190 0.9024 0.040 Uiso 1 1 calc R U . . .
C37A C 0.2043(3) 0.1343(4) 0.8886(4) 0.0433(18) Uani 1 1 d D . . . .
H37A H 0.1890 0.1564 0.8456 0.052 Uiso 1 1 calc R U . . .
H37B H 0.2343 0.0916 0.8923 0.052 Uiso 1 1 calc R U . . .
C38A C 0.1485(5) 0.1188(7) 0.9345(6) 0.112(6) Uani 1 1 d D . . . .
H38A H 0.1173 0.1609 0.9298 0.134 Uiso 1 1 calc R U . . .
H38B H 0.1631 0.0974 0.9777 0.134 Uiso 1 1 calc R U . . .
C39A C 0.1178(6) 0.0714(7) 0.9218(9) 0.150(7) Uiso 1 1 d D . . . .
H39A H 0.1338 0.0698 0.8810 0.180 Uiso 1 1 calc R U . . .
H39B H 0.1302 0.0256 0.9542 0.180 Uiso 1 1 calc R U . . .
C40A C 0.0457(6) 0.0931(12) 0.9216(16) 0.250 Uiso 1 1 d D U . . .
H40A H 0.0327 0.1378 0.8879 0.300 Uiso 1 1 calc R U . . .
H40B H 0.0292 0.0963 0.9618 0.300 Uiso 1 1 calc R U . . .
C41A C 0.0179(8) 0.0417(12) 0.9116(16) 0.250 Uiso 1 1 d D U . . .
H41A H 0.0375 0.0354 0.8735 0.300 Uiso 1 1 calc R U . . .
H41B H 0.0279 -0.0020 0.9473 0.300 Uiso 1 1 calc R U . . .
C42A C -0.0538(8) 0.0653(14) 0.9054(16) 0.250 Uiso 1 1 d D U . . .
H42A H -0.0695 0.0340 0.8953 0.375 Uiso 1 1 calc R U . . .
H42B H -0.0639 0.1101 0.8720 0.375 Uiso 1 1 calc R U . . .
H42C H -0.0736 0.0669 0.9448 0.375 Uiso 1 1 calc R U . . .
C43A C 0.2743(3) 0.3574(3) 0.9751(3) 0.0293(14) Uani 1 1 d . . . . .
H43A H 0.2352 0.3575 0.9587 0.035 Uiso 1 1 calc R U . . .
H43B H 0.2902 0.3118 1.0062 0.035 Uiso 1 1 calc R U . . .
C44A C 0.2595(3) 0.4070(3) 1.0065(3) 0.0310(14) Uani 1 1 d . . . . .
H44A H 0.2913 0.3928 1.0380 0.037 Uiso 1 1 calc R U . . .
H44B H 0.2637 0.4515 0.9748 0.037 Uiso 1 1 calc R U . . .
C45A C 0.1948(3) 0.4143(3) 1.0379(3) 0.0316(15) Uani 1 1 d . . . . .
H45A H 0.1906 0.3705 1.0709 0.038 Uiso 1 1 calc R U . . .
H45B H 0.1626 0.4278 1.0069 0.038 Uiso 1 1 calc R U . . .
C46A C 0.1832(3) 0.4660(4) 1.0664(3) 0.0323(15) Uani 1 1 d . . . . .
H46A H 0.2154 0.4514 1.0977 0.039 Uiso 1 1 calc R U . . .
H46B H 0.1894 0.5090 1.0332 0.039 Uiso 1 1 calc R U . . .
C47A C 0.1189(3) 0.4783(4) 1.0973(3) 0.0348(15) Uani 1 1 d . . . . .
H47A H 0.1130 0.4360 1.1318 0.042 Uiso 1 1 calc R U . . .
H47B H 0.0864 0.4919 1.0666 0.042 Uiso 1 1 calc R U . . .
C48A C 0.1101(3) 0.5322(4) 1.1229(4) 0.0393(17) Uani 1 1 d . . . . .
H48X H 0.1193 0.5734 1.0890 0.047 Uiso 1 1 calc R U . . .
H48Y H 0.1407 0.5170 1.1558 0.047 Uiso 1 1 calc R U . . .
C49A C 0.0437(4) 0.5487(4) 1.1501(4) 0.0448(18) Uani 1 1 d . . . . .
H49A H 0.0408 0.5836 1.1658 0.067 Uiso 1 1 calc R U . . .
H49B H 0.0346 0.5083 1.1843 0.067 Uiso 1 1 calc R U . . .
H49C H 0.0132 0.5648 1.1175 0.067 Uiso 1 1 calc R U . . .
C50A C 0.1001(3) 0.5387(3) 0.8363(3) 0.0268(13) Uani 1 1 d . . . . .
H50A H 0.0586 0.5498 0.8185 0.032 Uiso 1 1 calc R U . . .
H50B H 0.1102 0.4900 0.8624 0.032 Uiso 1 1 calc R U . . .
C51A C 0.0964(3) 0.5771(3) 0.8772(3) 0.0292(14) Uani 1 1 d . . . . .
H51A H 0.1336 0.5572 0.9034 0.035 Uiso 1 1 calc R U . . .
H51B H 0.0981 0.6240 0.8501 0.035 Uiso 1 1 calc R U . . .
C52A C 0.0378(3) 0.5773(4) 0.9191(3) 0.0331(15) Uani 1 1 d . . . . .
H52A H 0.0009 0.5878 0.8942 0.040 Uiso 1 1 calc R U . . .
H52B H 0.0406 0.5316 0.9520 0.040 Uiso 1 1 calc R U . . .
C53A C 0.0272(3) 0.6266(4) 0.9499(3) 0.0365(16) Uani 1 1 d . . . . .
H53A H 0.0277 0.6717 0.9173 0.044 Uiso 1 1 calc R U . . .
H53B H 0.0624 0.6138 0.9775 0.044 Uiso 1 1 calc R U . . .
C54A C -0.0345(3) 0.6303(4) 0.9881(3) 0.0359(16) Uani 1 1 d . . . . .
H54A H -0.0696 0.6401 0.9613 0.043 Uiso 1 1 calc R U . . .
H54B H -0.0339 0.5859 1.0225 0.043 Uiso 1 1 calc R U . . .
C55A C -0.0468(4) 0.6828(4) 1.0154(4) 0.0438(18) Uani 1 1 d . . . . .
H55A H -0.0499 0.7276 0.9809 0.053 Uiso 1 1 calc R U . . .
H55B H -0.0107 0.6746 1.0405 0.053 Uiso 1 1 calc R U . . .
C56A C -0.1069(4) 0.6832(4) 1.0564(4) 0.052(2) Uani 1 1 d . . . . .
H56A H -0.1124 0.7179 1.0729 0.078 Uiso 1 1 calc R U . . .
H56B H -0.1038 0.6393 1.0911 0.078 Uiso 1 1 calc R U . . .
H56C H -0.1430 0.6926 1.0316 0.078 Uiso 1 1 calc R U . . .
O1B O 0.1417(2) 0.5062(2) 0.4577(2) 0.0290(10) Uani 1 1 d . . . . .
O2B O 0.1711(2) 0.6231(2) 0.4296(2) 0.0311(10) Uani 1 1 d . . . . .
O3B O 0.1869(2) 0.7084(2) 0.3131(2) 0.0302(10) Uani 1 1 d . . . . .
O4B O 0.2629(2) 0.7425(2) 0.2278(2) 0.0289(10) Uani 1 1 d . . . . .
O5B O 0.3843(2) 0.7126(2) 0.1958(2) 0.0309(10) Uani 1 1 d . . . . .
O6B O 0.4302(2) 0.6284(2) 0.1392(2) 0.0298(10) Uani 1 1 d . . . . .
O7B O 0.4759(2) 0.5102(2) 0.1623(2) 0.0302(10) Uani 1 1 d . . . . .
O8B O 0.5094(2) 0.3912(2) 0.2556(2) 0.0309(10) Uani 1 1 d . . . . .
O9B O 0.43482(19) 0.3065(2) 0.3054(2) 0.0279(10) Uani 1 1 d . . . . .
O10B O 0.35864(19) 0.2756(2) 0.3921(2) 0.0266(9) Uani 1 1 d . . . . .
O11B O 0.2999(2) 0.3011(2) 0.4886(2) 0.0309(10) Uani 1 1 d . . . . .
O12B O 0.1908(2) 0.3887(2) 0.4802(2) 0.0277(9) Uani 1 1 d . . . . .
C1B C 0.1413(3) 0.5749(3) 0.2868(3) 0.0266(14) Uani 1 1 d . . . . .
H1B H 0.1342 0.5638 0.2539 0.032 Uiso 1 1 calc R U . . .
C2B C 0.1347(3) 0.5300(3) 0.3471(3) 0.0250(13) Uani 1 1 d . . . . .
C3B C 0.1457(3) 0.5471(3) 0.3955(3) 0.0268(14) Uani 1 1 d . . . . .
C4B C 0.1610(3) 0.6070(3) 0.3819(3) 0.0281(14) Uani 1 1 d . . . . .
C5B C 0.1686(3) 0.6509(3) 0.3208(3) 0.0280(14) Uani 1 1 d . . . . .
C6B C 0.1582(3) 0.6367(3) 0.2712(3) 0.0256(13) Uani 1 1 d . . . . .
C7B C 0.1690(3) 0.6844(3) 0.2052(3) 0.0270(14) Uani 1 1 d D . . . .
H7B H 0.1596 0.7301 0.2060 0.032 Uiso 1 1 calc R U . . .
C8B C 0.2628(3) 0.6252(3) 0.1563(3) 0.0275(14) Uani 1 1 d . . . . .
H8B H 0.2350 0.6041 0.1478 0.033 Uiso 1 1 calc R U . . .
C9B C 0.2380(3) 0.6696(3) 0.1853(3) 0.0258(13) Uani 1 1 d . . . . .
C10B C 0.2802(3) 0.6984(3) 0.1987(3) 0.0282(14) Uani 1 1 d . . . . .
C11B C 0.3437(3) 0.6838(3) 0.1827(3) 0.0295(14) Uani 1 1 d . . . . .
C12B C 0.3666(3) 0.6400(3) 0.1531(3) 0.0303(14) Uani 1 1 d . . . . .
C13B C 0.3259(3) 0.6098(3) 0.1389(3) 0.0275(14) Uani 1 1 d . . . . .
C14B C 0.3519(3) 0.5596(3) 0.1087(3) 0.0285(14) Uani 1 1 d D . . . .
H14B H 0.3908 0.5719 0.0841 0.034 Uiso 1 1 calc R U . . .
C15B C 0.3323(3) 0.4461(3) 0.1878(3) 0.0274(14) Uani 1 1 d . . . . .
H15B H 0.2910 0.4591 0.1730 0.033 Uiso 1 1 calc R U . . .
C16B C 0.3724(3) 0.4903(3) 0.1600(3) 0.0279(14) Uani 1 1 d . . . . .
C17B C 0.4318(3) 0.4713(3) 0.1842(3) 0.0305(15) Uani 1 1 d . . . . .
C18B C 0.4506(3) 0.4096(3) 0.2327(3) 0.0299(14) Uani 1 1 d . . . . .
C19B C 0.4104(3) 0.3665(3) 0.2583(3) 0.0274(14) Uani 1 1 d . . . . .
C20B C 0.3504(3) 0.3836(3) 0.2362(3) 0.0286(14) Uani 1 1 d . . . . .
C21B C 0.3056(3) 0.3366(3) 0.2681(3) 0.0245(13) Uani 1 1 d D . . . .
H21B H 0.3324 0.2902 0.2852 0.029 Uiso 1 1 calc R U . . .
C22B C 0.2145(3) 0.3949(3) 0.3207(3) 0.0258(13) Uani 1 1 d . . . . .
H22B H 0.1947 0.4167 0.2817 0.031 Uiso 1 1 calc R U . . .
C23B C 0.2719(3) 0.3504(3) 0.3237(3) 0.0249(13) Uani 1 1 d . . . . .
C24B C 0.3010(3) 0.3198(3) 0.3814(3) 0.0253(13) Uani 1 1 d . . . . .
C25B C 0.2719(3) 0.3327(3) 0.4321(3) 0.0271(13) Uani 1 1 d . . . . .
C26B C 0.2139(3) 0.3787(3) 0.4266(3) 0.0264(13) Uani 1 1 d . . . . .
C27B C 0.1837(3) 0.4102(3) 0.3700(3) 0.0261(13) Uani 1 1 d . . . . .
C28B C 0.1212(3) 0.4614(3) 0.3644(3) 0.0281(14) Uani 1 1 d D . . . .
H28B H 0.1002 0.4486 0.4068 0.034 Uiso 1 1 calc R U . . .
C29B C 0.1253(3) 0.6884(3) 0.1576(2) 0.0313(14) Uani 1 1 d D . . . .
H29C H 0.1354 0.6452 0.1526 0.038 Uiso 1 1 calc R U . . .
H29D H 0.0812 0.6960 0.1735 0.038 Uiso 1 1 calc R U . . .
C30B C 0.1320(3) 0.7450(3) 0.0942(2) 0.0438(18) Uani 1 1 d D . . . .
H30C H 0.1760 0.7366 0.0784 0.053 Uiso 1 1 calc R U . . .
H30D H 0.1232 0.7878 0.0999 0.053 Uiso 1 1 calc R U . . .
C31B C 0.0884(4) 0.7524(4) 0.0453(3) 0.052(2) Uani 1 1 d D . . . .
H31C H 0.0441 0.7655 0.0588 0.063 Uiso 1 1 calc R U . . .
H31D H 0.0943 0.7088 0.0419 0.063 Uiso 1 1 calc R U . . .
C32B C 0.1019(6) 0.8055(6) -0.0186(3) 0.090(4) Uani 1 1 d D . . . .
H32C H 0.0969 0.8487 -0.0146 0.107 Uiso 1 1 calc R U . . .
H32D H 0.1461 0.7919 -0.0319 0.107 Uiso 1 1 calc R U . . .
C33B C 0.0586(6) 0.8156(6) -0.0689(4) 0.122(6) Uani 1 1 d D . . . .
H33C H 0.0514 0.7717 -0.0631 0.147 Uiso 1 1 calc R U . . .
H33D H 0.0793 0.8342 -0.1105 0.147 Uiso 1 1 calc R U . . .
C34B C -0.0050(7) 0.8632(13) -0.0664(9) 0.200 Uiso 1 1 d D U . . .
H34C H 0.0018 0.9010 -0.0585 0.240 Uiso 1 1 calc R U . . .
H34D H -0.0318 0.8390 -0.0317 0.240 Uiso 1 1 calc R U . . .
C35B C -0.0384(10) 0.8906(14) -0.1285(11) 0.250 Uiso 1 1 d D U . . .
H35D H -0.0791 0.9205 -0.1261 0.375 Uiso 1 1 calc R U . . .
H35E H -0.0452 0.8531 -0.1362 0.375 Uiso 1 1 calc R U . . .
H35F H -0.0123 0.9155 -0.1626 0.375 Uiso 1 1 calc R U . . .
C36B C 0.3077(3) 0.5609(3) 0.0630(2) 0.0315(15) Uani 1 1 d D . . . .
H36C H 0.3259 0.5237 0.0491 0.038 Uiso 1 1 calc R U . . .
H36D H 0.2668 0.5536 0.0847 0.038 Uiso 1 1 calc R U . . .
C37B C 0.2969(3) 0.6276(3) 0.0060(2) 0.0382(16) Uani 1 1 d D . . . .
H37C H 0.2765 0.6645 0.0197 0.046 Uiso 1 1 calc R U . . .
H37D H 0.3380 0.6361 -0.0144 0.046 Uiso 1 1 calc R U . . .
C38B C 0.2558(4) 0.6275(3) -0.0413(3) 0.049(2) Uani 1 1 d D . . . .
H38C H 0.2133 0.6236 -0.0223 0.059 Uiso 1 1 calc R U . C 1
H38D H 0.2740 0.5879 -0.0518 0.059 Uiso 1 1 calc R U . C 1
C39B C 0.2504(4) 0.6914(3) -0.1014(3) 0.055(2) Uiso 0.5 1 d D . P D 1
H39C H 0.2924 0.7015 -0.1150 0.066 Uiso 0.5 1 calc R U P D 1
H39D H 0.2227 0.7297 -0.0931 0.066 Uiso 0.5 1 calc R U P D 1
C40B C 0.2233(11) 0.6825(8) -0.1534(5) 0.068(6) Uiso 0.5 1 d D . P D 1
H40C H 0.1873 0.6607 -0.1362 0.081 Uiso 0.5 1 calc R U P D 1
H40D H 0.2558 0.6529 -0.1693 0.081 Uiso 0.5 1 calc R U P D 1
C41B C 0.2012(12) 0.7505(13) -0.2074(9) 0.200 Uiso 0.5 1 d D U P D 1
H41C H 0.1842 0.7434 -0.2403 0.240 Uiso 0.5 1 calc R U P D 1
H41D H 0.1672 0.7794 -0.1920 0.240 Uiso 0.5 1 calc R U P D 1
C42B C 0.2563(15) 0.7856(12) -0.2348(12) 0.115(10) Uiso 0.5 1 d D . P D 1
H42D H 0.2415 0.8288 -0.2690 0.172 Uiso 0.5 1 calc R U P D 1
H42E H 0.2896 0.7573 -0.2507 0.172 Uiso 0.5 1 calc R U P D 1
H42F H 0.2727 0.7930 -0.2023 0.172 Uiso 0.5 1 calc R U P D 1
C43B C 0.2610(3) 0.3371(3) 0.2231(3) 0.0299(14) Uani 1 1 d D . . . .
H43C H 0.2292 0.3801 0.2102 0.036 Uiso 1 1 calc R U . . .
H43D H 0.2853 0.3345 0.1853 0.036 Uiso 1 1 calc R U . . .
C44B C 0.2273(4) 0.2789(4) 0.2523(3) 0.0471(19) Uani 1 1 d D . . . .
H44C H 0.2584 0.2367 0.2731 0.056 Uiso 1 1 calc R U . . .
H44D H 0.1960 0.2867 0.2844 0.056 Uiso 1 1 calc R U . . .
C45B C 0.1941(6) 0.2716(5) 0.2032(4) 0.075(3) Uani 1 1 d D . . . .
H45C H 0.1559 0.3080 0.1908 0.090 Uiso 1 1 calc R U . . .
H45D H 0.2223 0.2764 0.1658 0.090 Uiso 1 1 calc R U . . .
C46B C 0.1756(11) 0.2039(7) 0.2270(7) 0.200 Uiso 1 1 d D U . . .
H46C H 0.1461 0.1996 0.2635 0.240 Uiso 1 1 calc R U . . .
H46D H 0.2135 0.1673 0.2407 0.240 Uiso 1 1 calc R U . . .
C47B C 0.1443(9) 0.1969(10) 0.1761(9) 0.200 Uiso 1 1 d D U . . .
H47C H 0.1392 0.1503 0.1906 0.240 Uiso 1 1 calc R U . . .
H47D H 0.1019 0.2271 0.1689 0.240 Uiso 1 1 calc R U . . .
C48B C 0.1836(14) 0.2144(11) 0.1147(8) 0.250 Uiso 1 1 d D U . . .
H48A H 0.1559 0.2284 0.0797 0.300 Uiso 1 1 calc R U . . .
H48B H 0.2019 0.2526 0.1084 0.300 Uiso 1 1 calc R U . . .
C49B C 0.2368(12) 0.1550(16) 0.1141(14) 0.250 Uiso 1 1 d D U . . .
H49D H 0.2580 0.1667 0.0729 0.375 Uiso 1 1 calc R U . . .
H49E H 0.2192 0.1159 0.1235 0.375 Uiso 1 1 calc R U . . .
H49F H 0.2670 0.1443 0.1456 0.375 Uiso 1 1 calc R U . . .
C50B C 0.0765(3) 0.4598(3) 0.3207(3) 0.0306(14) Uani 1 1 d D . . . .
H50C H 0.0974 0.4678 0.2791 0.037 Uiso 1 1 calc R U . . .
H50D H 0.0383 0.4961 0.3160 0.037 Uiso 1 1 calc R U . . .
C51B C 0.0577(4) 0.3917(3) 0.3467(3) 0.0443(18) Uani 1 1 d D . . . .
H51C H 0.0951 0.3555 0.3638 0.053 Uiso 1 1 calc R U . . .
H51D H 0.0262 0.3900 0.3813 0.053 Uiso 1 1 calc R U . . .
C52B C 0.0304(4) 0.3794(4) 0.2972(3) 0.056(2) Uani 1 1 d D . . . .
H52C H 0.0615 0.3825 0.2620 0.067 Uiso 1 1 calc R U . . .
H52D H -0.0078 0.4149 0.2811 0.067 Uiso 1 1 calc R U . . .
C53B C 0.0136(6) 0.3105(4) 0.3229(4) 0.079(3) Uani 1 1 d D . . . .
H53C H -0.0242 0.3108 0.3511 0.095 Uiso 1 1 calc R U . . .
H53D H 0.0487 0.2757 0.3474 0.095 Uiso 1 1 calc R U . . .
C54B C 0.0005(8) 0.2932(5) 0.2695(6) 0.129(7) Uani 1 1 d D . . . .
H54C H -0.0368 0.3260 0.2474 0.155 Uiso 1 1 calc R U . . .
H54D H 0.0369 0.2970 0.2394 0.155 Uiso 1 1 calc R U . . .
C55B C -0.0110(10) 0.2222(7) 0.2932(11) 0.250 Uiso 1 1 d D U . . .
H55C H 0.0205 0.1906 0.3243 0.300 Uiso 1 1 calc R U . . .
H55D H -0.0058 0.2079 0.2579 0.300 Uiso 1 1 calc R U . . .
C56B C -0.0775(12) 0.2196(14) 0.3231(14) 0.250 Uiso 1 1 d D U . . .
H56D H -0.0891 0.1797 0.3247 0.375 Uiso 1 1 calc R U . . .
H56E H -0.1076 0.2598 0.2981 0.375 Uiso 1 1 calc R U . . .
H56F H -0.0782 0.2178 0.3654 0.375 Uiso 1 1 calc R U . . .
O1C O 0.2069(2) 0.8001(2) 0.3540(2) 0.0301(10) Uani 1 1 d . . . . .
O2C O 0.1944(2) 0.7182(2) 0.4725(2) 0.0324(10) Uani 1 1 d . . . . .
O3C O 0.1978(2) 0.7521(2) 0.5671(2) 0.0285(10) Uani 1 1 d . . . . .
O4C O 0.2719(2) 0.7474(2) 0.6375(2) 0.0291(10) Uani 1 1 d . . . . .
O5C O 0.39132(19) 0.7087(2) 0.6676(2) 0.0294(10) Uani 1 1 d . . . . .
O6C O 0.47162(19) 0.7886(2) 0.6211(2) 0.0273(9) Uani 1 1 d . . . . .
O7C O 0.5485(2) 0.8213(2) 0.5350(2) 0.0262(9) Uani 1 1 d . . . . .
O8C O 0.5997(2) 0.7990(2) 0.4347(2) 0.0280(9) Uani 1 1 d . . . . .
O9C O 0.55458(19) 0.8704(2) 0.3216(2) 0.0269(9) Uani 1 1 d . . . . .
O10C O 0.48298(19) 0.8771(2) 0.2476(2) 0.0275(9) Uani 1 1 d . . . . .
O11C O 0.4044(2) 0.8099(2) 0.2380(2) 0.0295(10) Uani 1 1 d . . . . .
O12C O 0.28268(19) 0.8349(2) 0.2678(2) 0.0283(10) Uani 1 1 d . . . . .
C1C C 0.2171(3) 0.9072(3) 0.4345(3) 0.0273(14) Uani 1 1 d . . . . .
H1C H 0.2230 0.9506 0.4260 0.033 Uiso 1 1 calc R U . . .
C2C C 0.2149(3) 0.8903(3) 0.3843(3) 0.0267(14) Uani 1 1 d . . . . .
C3C C 0.2085(3) 0.8249(3) 0.3989(3) 0.0275(14) Uani 1 1 d . . . . .
C4C C 0.2022(3) 0.7810(3) 0.4601(3) 0.0288(14) Uani 1 1 d . . . . .
C5C C 0.2040(3) 0.7998(3) 0.5086(3) 0.0263(13) Uani 1 1 d . . . . .
C6C C 0.2110(3) 0.8642(3) 0.4962(3) 0.0265(13) Uani 1 1 d . . . . .
C7C C 0.2167(3) 0.8828(3) 0.5510(3) 0.0271(14) Uani 1 1 d D . . . .
H7C H 0.1925 0.8553 0.5871 0.033 Uiso 1 1 calc R U . . .
C8C C 0.3266(3) 0.9020(3) 0.5439(3) 0.0267(13) Uani 1 1 d . . . . .
H8C H 0.3119 0.9463 0.5145 0.032 Uiso 1 1 calc R U . . .
C9C C 0.2844(3) 0.8602(3) 0.5695(3) 0.0261(13) Uani 1 1 d . . . . .
C10C C 0.3072(3) 0.7946(3) 0.6105(3) 0.0260(13) Uani 1 1 d . . . . .
C11C C 0.3699(3) 0.7731(3) 0.6265(3) 0.0280(14) Uani 1 1 d . . . . .
C12C C 0.4109(3) 0.8159(3) 0.6012(3) 0.0262(13) Uani 1 1 d . . . . .
C13C C 0.3898(3) 0.8814(3) 0.5597(3) 0.0239(13) Uani 1 1 d . . . . .
C14C C 0.4367(3) 0.9270(3) 0.5302(3) 0.0235(13) Uani 1 1 d D . . . .
H14C H 0.4702 0.9115 0.5609 0.028 Uiso 1 1 calc R U . . .
C15C C 0.4447(3) 0.9545(3) 0.4137(3) 0.0236(13) Uani 1 1 d . . . . .
H15C H 0.4092 0.9906 0.4089 0.028 Uiso 1 1 calc R U . . .
C16C C 0.4681(3) 0.9161(3) 0.4728(3) 0.0264(13) Uani 1 1 d . . . . .
C17C C 0.5205(3) 0.8635(3) 0.4791(3) 0.0241(13) Uani 1 1 d . . . . .
C18C C 0.5475(3) 0.8509(3) 0.4277(3) 0.0238(13) Uani 1 1 d . . . . .
C19C C 0.5233(3) 0.8888(3) 0.3692(3) 0.0242(13) Uani 1 1 d . . . . .
C20C C 0.4711(3) 0.9423(3) 0.3606(3) 0.0244(13) Uani 1 1 d . . . . .
C21C C 0.4431(3) 0.9823(2) 0.2966(3) 0.0261(13) Uani 1 1 d D . . . .
H21C H 0.4786 0.9816 0.2653 0.031 Uiso 1 1 calc R U . . .
C22C C 0.3339(3) 0.9588(3) 0.3036(3) 0.0272(14) Uani 1 1 d . . . . .
H22C H 0.3176 0.9927 0.3195 0.033 Uiso 1 1 calc R U . . .
C23C C 0.3983(3) 0.9462(3) 0.2876(3) 0.0261(13) Uani 1 1 d . . . . .
C24C C 0.4207(3) 0.8957(3) 0.2649(3) 0.0259(13) Uani 1 1 d . . . . .
C25C C 0.3807(3) 0.8598(3) 0.2595(3) 0.0278(14) Uani 1 1 d . . . . .
C26C C 0.3176(3) 0.8738(3) 0.2755(3) 0.0273(14) Uani 1 1 d . . . . .
C27C C 0.2927(3) 0.9242(3) 0.2976(3) 0.0269(14) Uani 1 1 d . . . . .
C28C C 0.2230(3) 0.9372(2) 0.3176(3) 0.0274(14) Uani 1 1 d D . . . .
H28C H 0.2006 0.9242 0.2919 0.033 Uiso 1 1 calc R U . . .
C29C C 0.1857(3) 0.9563(3) 0.5383(3) 0.0363(16) Uani 1 1 d D . . . .
H29E H 0.2061 0.9850 0.5005 0.044 Uiso 1 1 calc R U . . .
H29F H 0.1410 0.9646 0.5293 0.044 Uiso 1 1 calc R U . . .
C30C C 0.1887(6) 0.9776(5) 0.5910(4) 0.115(6) Uani 1 1 d D . . . .
H30E H 0.1737 1.0269 0.5754 0.138 Uiso 1 1 calc R U . . .
H30F H 0.2334 0.9671 0.6010 0.138 Uiso 1 1 calc R U . . .
C31C C 0.1520(11) 0.9469(12) 0.6515(6) 0.200 Uiso 1 1 d D U . . .
H31E H 0.1644 0.8974 0.6672 0.240 Uiso 1 1 calc R U . . .
H31F H 0.1064 0.9609 0.6438 0.240 Uiso 1 1 calc R U . . .
C32C C 0.1657(9) 0.9707(11) 0.7007(6) 0.161(8) Uiso 1 1 d D . . . .
H32E H 0.2107 0.9533 0.7108 0.194 Uiso 1 1 calc R U . . .
H32F H 0.1571 1.0203 0.6831 0.194 Uiso 1 1 calc R U . . .
C33C C 0.1250(11) 0.9461(14) 0.7606(7) 0.250 Uiso 1 1 d D U . . .
H33E H 0.1349 0.8964 0.7793 0.300 Uiso 1 1 calc R U . . .
H33F H 0.0801 0.9620 0.7505 0.300 Uiso 1 1 calc R U . . .
C34C C 0.1377(12) 0.9725(13) 0.8077(8) 0.250 Uiso 1 1 d D U . . .
H34E H 0.1361 1.0212 0.7862 0.300 Uiso 1 1 calc R U . . .
H34F H 0.1042 0.9664 0.8409 0.300 Uiso 1 1 calc R U . . .
C35C C 0.2019(13) 0.9364(16) 0.8373(14) 0.250 Uiso 1 1 d D U . . .
H35G H 0.2079 0.9544 0.8670 0.375 Uiso 1 1 calc R U . . .
H35H H 0.2353 0.9434 0.8047 0.375 Uiso 1 1 calc R U . . .
H35I H 0.2034 0.8883 0.8591 0.375 Uiso 1 1 calc R U . . .
C36C C 0.4064(3) 1.0002(3) 0.5191(3) 0.0266(13) Uani 1 1 d D . . . .
H36E H 0.4371 1.0282 0.4965 0.032 Uiso 1 1 calc R U . . .
H36F H 0.3698 1.0158 0.4926 0.032 Uiso 1 1 calc R U . . .
C37C C 0.3851(3) 1.0094(3) 0.5799(3) 0.0319(15) Uani 1 1 d D . . . .
H37E H 0.3715 0.9687 0.6101 0.038 Uiso 1 1 calc R U . . .
H37F H 0.4215 1.0135 0.5972 0.038 Uiso 1 1 calc R U . . .
C38C C 0.3326(3) 1.0694(3) 0.5735(3) 0.0348(15) Uani 1 1 d D . . . .
H38E H 0.2971 1.0669 0.5537 0.042 Uiso 1 1 calc R U . . .
H38F H 0.3471 1.1104 0.5456 0.042 Uiso 1 1 calc R U . . .
C39C C 0.3092(3) 1.0751(4) 0.6352(4) 0.0417(18) Uani 1 1 d D . . . .
H39E H 0.3014 1.0314 0.6654 0.050 Uiso 1 1 calc R U . . .
H39F H 0.3425 1.0852 0.6516 0.050 Uiso 1 1 calc R U . . .
C40C C 0.2495(3) 1.1288(4) 0.6305(4) 0.049(2) Uani 1 1 d D . . . .
H40E H 0.2167 1.1202 0.6119 0.059 Uiso 1 1 calc R U . . .
H40F H 0.2579 1.1730 0.6022 0.059 Uiso 1 1 calc R U . . .
C41C C 0.2248(4) 1.1312(5) 0.6931(5) 0.057(2) Uani 1 1 d D . . . .
H41E H 0.2205 1.0858 0.7227 0.069 Uiso 1 1 calc R U . . .
H41F H 0.2558 1.1443 0.7098 0.069 Uiso 1 1 calc R U . . .
C42C C 0.1618(4) 1.1800(6) 0.6896(6) 0.072(3) Uani 1 1 d D . . . .
H42G H 0.1483 1.1794 0.7312 0.107 Uiso 1 1 calc R U . . .
H42H H 0.1306 1.1667 0.6742 0.107 Uiso 1 1 calc R U . . .
H42I H 0.1659 1.2252 0.6612 0.107 Uiso 1 1 calc R U . . .
C43C C 0.4132(3) 1.0565(2) 0.2834(3) 0.0337(15) Uani 1 1 d D . . . .
H43E H 0.3944 1.0781 0.2419 0.040 Uiso 1 1 calc R U . . .
H43F H 0.3789 1.0593 0.3149 0.040 Uiso 1 1 calc R U . . .
C44C C 0.4609(3) 1.0947(3) 0.2850(4) 0.0475(19) Uani 1 1 d D . . . .
H44E H 0.4959 1.0905 0.2546 0.057 Uiso 1 1 calc R U . . .
H44F H 0.4786 1.0740 0.3270 0.057 Uiso 1 1 calc R U . . .
C45C C 0.4317(5) 1.1693(3) 0.2696(4) 0.083(3) Uani 1 1 d D . . . .
H45E H 0.4024 1.1737 0.3042 0.100 Uiso 1 1 calc R U . . .
H45F H 0.4655 1.1924 0.2662 0.100 Uiso 1 1 calc R U . . .
C46C C 0.3961(5) 1.2038(5) 0.2087(4) 0.103(5) Uani 1 1 d D . . . .
H46E H 0.3622 1.1809 0.2117 0.124 Uiso 1 1 calc R U . . .
H46F H 0.3763 1.2510 0.2023 0.124 Uiso 1 1 calc R U . . .
C47C C 0.4405(5) 1.2022(7) 0.1529(4) 0.098(4) Uani 1 1 d D . . . .
H47E H 0.4606 1.1550 0.1597 0.118 Uiso 1 1 calc R U . . .
H47F H 0.4741 1.2254 0.1498 0.118 Uiso 1 1 calc R U . . .
C48C C 0.4055(7) 1.2359(13) 0.0915(5) 0.203(13) Uani 1 1 d D . . . .
H48C H 0.3821 1.2817 0.0864 0.243 Uiso 1 1 calc R U . . .
H48D H 0.3749 1.2101 0.0927 0.243 Uiso 1 1 calc R U . . .
C49C C 0.4525(10) 1.2396(13) 0.0357(6) 0.200 Uiso 1 1 d D U . . .
H49G H 0.4296 1.2616 -0.0031 0.300 Uiso 1 1 calc R U . . .
H49H H 0.4749 1.1942 0.0403 0.300 Uiso 1 1 calc R U . . .
H49I H 0.4827 1.2654 0.0345 0.300 Uiso 1 1 calc R U . . .
C50C C 0.1938(3) 1.0117(3) 0.3036(4) 0.0345(15) Uani 1 1 d D . . . .
H50E H 0.2157 1.0270 0.3274 0.041 Uiso 1 1 calc R U . . .
H50F H 0.2003 1.0384 0.2587 0.041 Uiso 1 1 calc R U . . .
C51C C 0.1234(3) 1.0245(4) 0.3207(5) 0.056(2) Uani 1 1 d D . . . .
H51E H 0.1173 0.9992 0.3660 0.067 Uiso 1 1 calc R U . . .
H51F H 0.1021 1.0071 0.2985 0.067 Uiso 1 1 calc R U . . .
C52C C 0.0921(7) 1.0987(5) 0.3048(10) 0.250 Uiso 1 1 d D U . . .
H52E H 0.0875 1.1223 0.2592 0.300 Uiso 1 1 calc R U . . .
H52F H 0.1189 1.1196 0.3179 0.300 Uiso 1 1 calc R U . . .
C53C C 0.0267(6) 1.1054(11) 0.3383(9) 0.250 Uiso 1 1 d D U . . .
H53E H 0.0007 1.1509 0.3168 0.300 Uiso 1 1 calc R U . . .
H53F H 0.0051 1.0726 0.3366 0.300 Uiso 1 1 calc R U . . .
C54C C 0.0332(8) 1.0927(16) 0.4070(9) 0.250 Uiso 1 1 d D U . . .
H54E H 0.0527 1.0448 0.4302 0.300 Uiso 1 1 calc R U . . .
H54F H 0.0611 1.1199 0.4090 0.300 Uiso 1 1 calc R U . . .
C55C C -0.0314(9) 1.1109(18) 0.4379(10) 0.250 Uiso 1 1 d D U . . .
H55E H -0.0559 1.1539 0.4090 0.300 Uiso 1 1 calc R U . . .
H55F H -0.0550 1.0758 0.4466 0.300 Uiso 1 1 calc R U . . .
C56C C -0.0235(13) 1.1169(17) 0.4992(11) 0.250 Uiso 1 1 d D U . . .
H56G H -0.0642 1.1203 0.5218 0.375 Uiso 1 1 calc R U . . .
H56H H -0.0078 1.1571 0.4898 0.375 Uiso 1 1 calc R U . . .
H56I H 0.0065 1.0772 0.5249 0.375 Uiso 1 1 calc R U . . .
C33D C -0.0250(6) 0.2177(5) 0.6900(4) 0.134(4) Uiso 0.5 1 d D . P B 2
C34D C -0.0416(14) 0.1493(9) 0.7091(9) 0.18(3) Uiso 0.5 1 d D . P B 2
H34G H -0.0592 0.1484 0.6731 0.217 Uiso 0.5 1 calc R U P B 2
H34H H -0.0028 0.1134 0.7204 0.217 Uiso 0.5 1 calc R U P B 2
C35D C -0.0894(12) 0.1352(12) 0.7645(11) 0.101(8) Uiso 0.5 1 d D . P B 2
H35J H -0.0986 0.0914 0.7752 0.152 Uiso 0.5 1 calc R U P B 2
H35K H -0.1283 0.1701 0.7532 0.152 Uiso 0.5 1 calc R U P B 2
H35L H -0.0719 0.1353 0.8005 0.152 Uiso 0.5 1 calc R U P B 2
C39E C 0.2504(4) 0.6914(3) -0.1014(3) 0.055(2) Uiso 0.5 1 d D . P D 2
H39G H 0.2916 0.6910 -0.1243 0.066 Uiso 0.5 1 calc R U P D 2
H39H H 0.2398 0.7310 -0.0903 0.066 Uiso 0.5 1 calc R U P D 2
C40E C 0.2001(8) 0.6980(8) -0.1441(5) 0.054(5) Uiso 0.5 1 d D . P D 2
H40G H 0.1579 0.7074 -0.1246 0.065 Uiso 0.5 1 calc R U P D 2
H40H H 0.2058 0.6549 -0.1487 0.065 Uiso 0.5 1 calc R U P D 2
C41E C 0.2038(7) 0.7543(8) -0.2090(5) 0.052(4) Uiso 0.5 1 d D . P D 2
H41G H 0.2024 0.7965 -0.2043 0.062 Uiso 0.5 1 calc R U P D 2
H41H H 0.2443 0.7427 -0.2303 0.062 Uiso 0.5 1 calc R U P D 2
C42E C 0.1493(10) 0.7652(12) -0.2492(8) 0.098(8) Uiso 0.5 1 d D . P D 2
H42J H 0.1511 0.8036 -0.2888 0.146 Uiso 0.5 1 calc R U P D 2
H42K H 0.1092 0.7740 -0.2270 0.146 Uiso 0.5 1 calc R U P D 2
H42L H 0.1531 0.7250 -0.2574 0.146 Uiso 0.5 1 calc R U P D 2
O1S O 0.3572(11) 0.6139(11) 0.6154(10) 0.119(7) Uiso 0.5 1 d . . P . .
O2S O 0.5694(7) 0.6712(6) 0.5264(8) 0.183(7) Uani 1 1 d . . . . .
O3S O 0.5057(14) 0.437(2) 0.7101(16) 0.208(17) Uani 0.5 1 d . . P . .
O4S O 0.3080(8) 0.4170(8) 0.7186(7) 0.170(5) Uani 1 1 d . . . . .
O5S O 0.3074(5) 0.4221(5) 0.5076(6) 0.129(4) Uani 1 1 d . . . . .
O6S O 0.3013(4) 0.6504(6) 0.3966(6) 0.137(4) Uani 1 1 d . . . . .
O7S O 0.4479(8) 0.2812(7) 0.6178(7) 0.184(7) Uani 1 1 d . . . . .
O8S O 0.6154(6) 0.2028(7) 0.5472(7) 0.159(5) Uani 1 1 d . . . . .
O9S O 0.2878(10) 0.1552(11) 0.4093(11) 0.247(9) Uiso 1 1 d D . . . .
O10S O 0.4472(19) 0.0157(18) 1.0346(19) 0.227(16) Uiso 0.5 1 d D . P . .
O11S O 0.5663(6) 0.2141(6) 0.9316(5) 0.058(3) Uani 0.5 1 d . . P . .
O12S O 0.6371(10) 0.9805(10) 0.1985(9) 0.107(6) Uiso 0.5 1 d . . P . .
O13S O 0.0419(3) 0.6170(4) 0.4998(3) 0.0635(17) Uani 1 1 d . . . . .
O14S O 0.5909(3) 0.3961(3) 0.1429(3) 0.0680(18) Uani 1 1 d . . . . .
O15S O 0.5395(5) 0.4252(8) 0.0347(5) 0.142(5) Uani 1 1 d . . . . .
O16S O 0.5402(4) 0.1141(4) 0.8883(3) 0.075(2) Uani 1 1 d . . . . .
O17S O 0.4327(3) 0.7351(3) 0.7757(3) 0.0654(17) Uani 1 1 d . . . . .
O18S O 0.2787(17) -0.0857(16) 1.1141(15) 0.082(8) Uiso 0.25 1 d . . P . .
O19S O 0.213(2) 0.917(2) 0.126(2) 0.229(16) Uiso 0.5 1 d . . P . .
O20S O 0.3217(5) 0.8697(6) 0.1255(4) 0.050(3) Uani 0.5 1 d . . P . .
O21S O 0.3259(9) 0.5209(10) 0.3813(9) 0.209(7) Uiso 1 1 d . . . . .
C1S C 0.3143(19) 0.618(2) 0.5683(19) 0.138(13) Uiso 0.5 1 d . . P . .
C4S C 0.3589(11) 0.6637(11) 0.3790(11) 0.156(7) Uiso 1 1 d . . . . .
C5S C 0.3141(13) 0.4525(14) 0.5426(13) 0.184(9) Uiso 1 1 d . . . . .
C6S C 0.3152(6) 0.5088(7) 0.3228(6) 0.089(4) Uiso 1 1 d . . . . .
C7S C 0.1795(8) 0.1370(10) 0.4113(10) 0.149(7) Uiso 1 1 d D . . . .
H7S1 H 0.1642 0.1794 0.4169 0.223 Uiso 1 1 calc R U . . .
H7S2 H 0.1637 0.1013 0.4461 0.223 Uiso 1 1 calc R U . . .
H7S3 H 0.1645 0.1418 0.3721 0.223 Uiso 1 1 calc R U . . .
C8S C 0.2483(6) 0.1201(6) 0.4095(6) 0.085(3) Uiso 1 1 d D . . . .
C9S C 0.2732(4) 0.0638(4) 0.4026(4) 0.050(2) Uani 1 1 d D . . . .
H9S1 H 0.3191 0.0574 0.3988 0.075 Uiso 1 1 calc R U . . .
H9S2 H 0.2576 0.0655 0.3649 0.075 Uiso 1 1 calc R U . . .
H9S3 H 0.2616 0.0264 0.4389 0.075 Uiso 1 1 calc R U . . .
C10S C 0.4553(8) 0.4323(9) -0.0188(8) 0.118(5) Uiso 1 1 d . . . . .
H10A H 0.4818 0.4532 -0.0549 0.177 Uiso 1 1 calc R U . . .
H10B H 0.4161 0.4648 -0.0180 0.177 Uiso 1 1 calc R U . . .
H10C H 0.4456 0.3935 -0.0219 0.177 Uiso 1 1 calc R U . . .
C11S C 0.4866(7) 0.4116(7) 0.0350(7) 0.093(4) Uiso 1 1 d . . . . .
C12S C 0.4523(8) 0.3775(9) 0.0961(8) 0.124(5) Uiso 1 1 d . . . . .
H12A H 0.4791 0.3648 0.1310 0.185 Uiso 1 1 calc R U . . .
H12B H 0.4426 0.3372 0.0962 0.185 Uiso 1 1 calc R U . . .
H12C H 0.4132 0.4084 0.1004 0.185 Uiso 1 1 calc R U . . .
C13S C 0.5842(10) 0.2164(11) 0.5976(10) 0.144(7) Uiso 1 1 d . . . . .
C14S C 0.5870(13) 0.9812(13) 0.1127(12) 0.091(7) Uiso 0.5 1 d . . P . .
H14D H 0.6168 0.9376 0.1244 0.136 Uiso 0.5 1 calc R U P . .
H14E H 0.5936 1.0083 0.0685 0.136 Uiso 0.5 1 calc R U P . .
H14F H 0.5439 0.9744 0.1201 0.136 Uiso 0.5 1 calc R U P . .
C15S C 0.5972(10) 1.0178(11) 0.1523(10) 0.068(5) Uiso 0.5 1 d . . P . .
C16S C 0.5708(10) 1.0751(10) 0.1426(9) 0.063(5) Uiso 0.5 1 d . . P . .
H16A H 0.5845 1.0890 0.1721 0.094 Uiso 0.5 1 calc R U P . .
H16B H 0.5253 1.0787 0.1477 0.094 Uiso 0.5 1 calc R U P . .
H16C H 0.5812 1.1041 0.0999 0.094 Uiso 0.5 1 calc R U P . .
C17S C 0.3918(7) 0.8513(7) 0.7314(6) 0.095(4) Uiso 1 1 d . . . . .
H17A H 0.4073 0.8463 0.6921 0.143 Uiso 1 1 calc R U . . .
H17B H 0.4120 0.8825 0.7368 0.143 Uiso 1 1 calc R U . . .
H17C H 0.3462 0.8688 0.7303 0.143 Uiso 1 1 calc R U . . .
C18S C 0.4066(6) 0.7860(6) 0.7834(5) 0.074(3) Uiso 1 1 d . . . . .
C19S C 0.3865(7) 0.7833(8) 0.8471(7) 0.102(4) Uiso 1 1 d . . . . .
H19A H 0.3992 0.7372 0.8775 0.152 Uiso 1 1 calc R U . . .
H19B H 0.3407 0.7984 0.8495 0.152 Uiso 1 1 calc R U . . .
H19C H 0.4063 0.8126 0.8562 0.152 Uiso 1 1 calc R U . . .
C20S C -0.0170(8) 0.5874(8) 0.4473(7) 0.110(5) Uiso 1 1 d . . . . .
H20A H 0.0207 0.5516 0.4508 0.165 Uiso 1 1 calc R U . . .
H20B H -0.0252 0.6150 0.4032 0.165 Uiso 1 1 calc R U . . .
H20C H -0.0530 0.5676 0.4675 0.165 Uiso 1 1 calc R U . . .
C21S C -0.0071(6) 0.6297(5) 0.4780(5) 0.070(3) Uiso 1 1 d . . . . .
C22S C -0.0617(6) 0.6847(7) 0.4748(6) 0.091(4) Uiso 1 1 d . . . . .
H22D H -0.0526 0.7109 0.4959 0.136 Uiso 1 1 calc R U . . .
H22E H -0.0983 0.6662 0.4954 0.136 Uiso 1 1 calc R U . . .
H22F H -0.0705 0.7138 0.4311 0.136 Uiso 1 1 calc R U . . .
C23S C 0.4180(13) 0.0507(13) 1.1123(11) 0.091(7) Uiso 0.5 1 d D . P . .
H23A H 0.4265 0.0022 1.1369 0.136 Uiso 0.5 1 calc R U P . .
H23B H 0.3757 0.0715 1.1230 0.136 Uiso 0.5 1 calc R U P . .
H23C H 0.4489 0.0698 1.1212 0.136 Uiso 0.5 1 calc R U P . .
C24S C 0.4225(17) 0.0635(14) 1.0449(11) 0.114(10) Uiso 0.5 1 d D . P . .
C25S C 0.4181(16) 0.1327(15) 0.9997(14) 0.20(3) Uani 0.5 1 d D . P . .
H25A H 0.4236 0.1336 0.9574 0.303 Uiso 0.5 1 calc R U P . .
H25B H 0.4511 0.1506 1.0070 0.303 Uiso 0.5 1 calc R U P . .
H25C H 0.3768 0.1602 1.0045 0.303 Uiso 0.5 1 calc R U P . .
C26S C 0.5316(17) 0.6435(18) 0.5726(16) 0.228(13) Uiso 1 1 d . . . . .
C27S C 0.6278(7) 0.1242(7) 1.0075(7) 0.100 Uiso 1 1 d D U . . .
H27A H 0.6100 0.0941 0.9974 0.150 Uiso 1 1 calc R U . . .
H27B H 0.6165 0.1184 1.0509 0.150 Uiso 1 1 calc R U . . .
H27C H 0.6737 0.1134 1.0019 0.150 Uiso 1 1 calc R U . . .
C28S C 0.6022(9) 0.1952(8) 0.9652(9) 0.064(5) Uiso 0.5 1 d D . P . .
C29S C 0.6305 0.2376 0.9797 0.100 Uiso 0.5 1 d D U P . .
H29G H 0.6077 0.2843 0.9597 0.150 Uiso 0.5 1 calc R U P . .
H29H H 0.6744 0.2331 0.9643 0.150 Uiso 0.5 1 calc R U P . .
H29I H 0.6288 0.2244 1.0250 0.150 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2C 1.935(5) . ?
Cu1 O3C 1.936(4) . ?
Cu1 O1A 1.936(4) . ?
Cu1 O2A 1.941(4) . ?
Cu2 O2A 1.930(4) . ?
Cu2 O1B 1.939(4) . ?
Cu2 O2B 1.948(5) . ?
Cu2 O3A 1.957(4) . ?
Cu2 O13S 2.395(6) . ?
Cu3 O2B 1.935(4) . ?
Cu3 O2C 1.936(5) . ?
Cu3 O1C 1.950(4) . ?
Cu3 O3B 1.952(5) . ?
Cu3 O6S 2.355(9) . ?
Cu4 O11A 1.926(5) . ?
Cu4 O4C 1.932(4) . ?
Cu4 O5C 1.935(4) . ?
Cu4 O12A 1.940(4) . ?
Cu5 O8B 1.919(4) 2_666 ?
Cu5 O6C 1.921(4) . ?
Cu5 O5C 1.939(4) . ?
Cu5 O9B 1.940(4) 2_666 ?
Cu6 O10B 1.935(4) 2_666 ?
Cu6 O8C 1.938(5) . ?
Cu6 O11B 1.943(4) 2_666 ?
Cu6 O7C 1.946(4) . ?
Cu6 O2S 2.398(10) . ?
Cu7 O8A 1.932(4) . ?
Cu7 O6B 1.936(4) 2_666 ?
Cu7 O5B 1.940(4) 2_666 ?
Cu7 O9A 1.947(4) . ?
Cu8 O8A 1.944(4) . ?
Cu8 O11C 1.947(4) 2_666 ?
Cu8 O10C 1.948(4) 2_666 ?
Cu8 O7A 1.954(4) . ?
Cu8 O16S 2.290(7) . ?
Cu9 O8C 1.932(4) 2_666 ?
Cu9 O6A 1.934(4) . ?
Cu9 O5A 1.944(4) . ?
Cu9 O9C 1.944(4) 2_666 ?
Cu9 O7S 2.426(11) . ?
Cu10 O11B 1.929(4) . ?
Cu10 O4A 1.930(4) . ?
Cu10 O5A 1.943(4) . ?
Cu10 O12B 1.949(4) . ?
Cu10 O5S 2.388(8) . ?
Cu11 O11A 1.943(5) 2_666 ?
Cu11 O7B 1.946(4) . ?
Cu11 O10A 1.948(4) 2_666 ?
Cu11 O8B 1.957(4) . ?
Cu11 O14S 2.318(7) . ?
Cu12 O11C 1.936(4) . ?
Cu12 O12C 1.938(4) . ?
Cu12 O5B 1.941(4) . ?
Cu12 O4B 1.943(4) . ?
C6 O7S 1.19(3) . ?
O1A C3A 1.378(8) . ?
O2A C4A 1.369(8) . ?
O3A C5A 1.387(8) . ?
O4A C10A 1.379(8) . ?
O5A C11A 1.370(7) . ?
O6A C12A 1.371(7) . ?
O7A C17A 1.381(8) . ?
O8A C18A 1.375(7) . ?
O9A C19A 1.371(8) . ?
O10A C24A 1.374(8) . ?
O10A Cu11 1.948(4) 2_666 ?
O11A C25A 1.377(7) . ?
O11A Cu11 1.943(5) 2_666 ?
O12A C26A 1.380(8) . ?
C1A C2A 1.390(9) . ?
C1A C6A 1.397(9) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.393(9) . ?
C2A C28A 1.528(9) . ?
C3A C4A 1.389(9) . ?
C4A C5A 1.390(9) . ?
C5A C6A 1.386(9) . ?
C6A C7A 1.538(8) . ?
C7A C9A 1.522(8) . ?
C7A C29A 1.533(4) . ?
C7A H7A 1.0000 . ?
C8A C9A 1.381(9) . ?
C8A C13A 1.405(9) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.400(9) . ?
C10A C11A 1.380(9) . ?
C11A C12A 1.386(9) . ?
C12A C13A 1.391(9) . ?
C13A C14A 1.522(9) . ?
C14A C16A 1.526(9) . ?
C14A C36A 1.540(4) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.388(9) . ?
C15A C20A 1.393(9) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.394(9) . ?
C17A C18A 1.387(9) . ?
C18A C19A 1.367(9) . ?
C19A C20A 1.410(9) . ?
C20A C21A 1.527(9) . ?
C21A C23A 1.529(9) . ?
C21A C43A 1.537(8) . ?
C21A H21A 1.0000 . ?
C22A C27A 1.384(9) . ?
C22A C23A 1.404(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.383(9) . ?
C24A C25A 1.394(9) . ?
C25A C26A 1.375(9) . ?
C26A C27A 1.385(9) . ?
C27A C28A 1.523(9) . ?
C28A C50A 1.520(8) . ?
C28A H28A 1.0000 . ?
C29A C30A 1.533(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.530(5) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.542(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.537(4) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.535(5) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.545(5) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A C37A 1.532(4) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.533(5) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.539(5) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.537(5) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.545(5) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42A 1.539(5) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A C44A 1.522(9) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.515(9) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.517(9) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.514(9) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A C48A 1.520(10) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.531(10) . ?
C48A H48X 0.9900 . ?
C48A H48Y 0.9900 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A C51A 1.517(9) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.513(9) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.513(10) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.526(9) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.513(10) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.528(10) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
O1B C3B 1.377(8) . ?
O2B C4B 1.375(8) . ?
O3B C5B 1.385(8) . ?
O4B C10B 1.373(8) . ?
O5B C11B 1.363(8) . ?
O5B Cu7 1.940(4) 2_666 ?
O6B C12B 1.376(8) . ?
O6B Cu7 1.936(4) 2_666 ?
O7B C17B 1.379(8) . ?
O8B C18B 1.370(8) . ?
O8B Cu5 1.919(4) 2_666 ?
O9B C19B 1.377(8) . ?
O9B Cu5 1.940(4) 2_666 ?
O10B C24B 1.377(7) . ?
O10B Cu6 1.935(4) 2_666 ?
O11B C25B 1.371(8) . ?
O11B Cu6 1.943(4) 2_666 ?
O12B C26B 1.378(8) . ?
C1B C2B 1.376(9) . ?
C1B C6B 1.417(9) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.412(9) . ?
C2B C28B 1.522(8) . ?
C3B C4B 1.370(9) . ?
C4B C5B 1.388(10) . ?
C5B C6B 1.392(9) . ?
C6B C7B 1.511(9) . ?
C7B C9B 1.521(8) . ?
C7B C29B 1.539(4) . ?
C7B H7B 1.0000 . ?
C8B C13B 1.389(9) . ?
C8B C9B 1.392(9) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.397(9) . ?
C10B C11B 1.386(9) . ?
C11B C12B 1.387(10) . ?
C12B C13B 1.399(9) . ?
C13B C14B 1.522(9) . ?
C14B C16B 1.524(9) . ?
C14B C36B 1.539(4) . ?
C14B H14B 1.0000 . ?
C15B C20B 1.395(10) . ?
C15B C16B 1.399(9) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.394(10) . ?
C17B C18B 1.388(10) . ?
C18B C19B 1.378(9) . ?
C19B C20B 1.390(10) . ?
C20B C21B 1.529(8) . ?
C21B C23B 1.519(9) . ?
C21B C43B 1.538(4) . ?
C21B H21B 1.0000 . ?
C22B C23B 1.385(9) . ?
C22B C27B 1.385(9) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.405(9) . ?
C24B C25B 1.378(9) . ?
C25B C26B 1.403(9) . ?
C26B C27B 1.395(9) . ?
C27B C28B 1.530(9) . ?
C28B C50B 1.535(4) . ?
C28B H28B 1.0000 . ?
C29B C30B 1.530(4) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.532(5) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.537(5) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.534(5) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.537(5) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.545(5) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B C37B 1.535(4) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.533(4) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.538(3) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.539(5) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.541(5) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.540(5) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C44B 1.535(4) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.535(5) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.532(5) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.542(5) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B C48B 1.537(5) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.535(5) . ?
C48B H48A 0.9900 . ?
C48B H48B 0.9900 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B C51B 1.540(4) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.530(5) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.538(5) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.541(5) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.536(5) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.540(5) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
O1C C3C 1.392(8) . ?
O2C C4C 1.369(8) . ?
O3C C5C 1.369(8) . ?
O4C C10C 1.367(8) . ?
O5C C11C 1.368(8) . ?
O6C C12C 1.379(8) . ?
O7C C17C 1.381(8) . ?
O8C C18C 1.382(7) . ?
O8C Cu9 1.932(4) 2_666 ?
O9C C19C 1.386(7) . ?
O9C Cu9 1.944(4) 2_666 ?
O10C C24C 1.384(7) . ?
O10C Cu8 1.948(4) 2_666 ?
O11C C25C 1.371(8) . ?
O11C Cu8 1.947(4) 2_666 ?
O12C C26C 1.383(8) . ?
C1C C6C 1.386(9) . ?
C1C C2C 1.393(9) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.406(9) . ?
C2C C28C 1.505(9) . ?
C3C C4C 1.384(10) . ?
C4C C5C 1.379(10) . ?
C5C C6C 1.400(9) . ?
C6C C7C 1.540(9) . ?
C7C C9C 1.510(9) . ?
C7C C29C 1.533(4) . ?
C7C H7C 1.0000 . ?
C8C C9C 1.393(9) . ?
C8C C13C 1.401(9) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.391(9) . ?
C10C C11C 1.392(9) . ?
C11C C12C 1.386(9) . ?
C12C C13C 1.387(9) . ?
C13C C14C 1.538(8) . ?
C14C C16C 1.515(8) . ?
C14C C36C 1.530(8) . ?
C14C H14C 1.0000 . ?
C15C C16C 1.389(9) . ?
C15C C20C 1.404(9) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.395(9) . ?
C17C C18C 1.377(9) . ?
C18C C19C 1.383(9) . ?
C19C C20C 1.399(9) . ?
C20C C21C 1.522(9) . ?
C21C C23C 1.515(9) . ?
C21C C43C 1.539(4) . ?
C21C H21C 1.0000 . ?
C22C C27C 1.394(9) . ?
C22C C23C 1.403(9) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.398(9) . ?
C24C C25C 1.388(9) . ?
C25C C26C 1.379(9) . ?
C26C C27C 1.390(9) . ?
C27C C28C 1.532(8) . ?
C28C C50C 1.540(4) . ?
C28C H28C 1.0000 . ?
C29C C30C 1.518(5) . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C30C C31C 1.524(5) . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?
C31C C32C 1.552(5) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C C33C 1.538(5) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
C33C C34C 1.541(5) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34C C35C 1.537(5) . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
C35C H35G 0.9800 . ?
C35C H35H 0.9800 . ?
C35C H35I 0.9800 . ?
C36C C37C 1.522(8) . ?
C36C H36E 0.9900 . ?
C36C H36F 0.9900 . ?
C37C C38C 1.501(8) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C38C C39C 1.518(9) . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C39C C40C 1.518(9) . ?
C39C H39E 0.9900 . ?
C39C H39F 0.9900 . ?
C40C C41C 1.520(11) . ?
C40C H40E 0.9900 . ?
C40C H40F 0.9900 . ?
C41C C42C 1.516(11) . ?
C41C H41E 0.9900 . ?
C41C H41F 0.9900 . ?
C42C H42G 0.9800 . ?
C42C H42H 0.9800 . ?
C42C H42I 0.9800 . ?
C43C C44C 1.534(5) . ?
C43C H43E 0.9900 . ?
C43C H43F 0.9900 . ?
C44C C45C 1.535(5) . ?
C44C H44E 0.9900 . ?
C44C H44F 0.9900 . ?
C45C C46C 1.535(5) . ?
C45C H45E 0.9900 . ?
C45C H45F 0.9900 . ?
C46C C47C 1.534(5) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C47C C48C 1.538(5) . ?
C47C H47E 0.9900 . ?
C47C H47F 0.9900 . ?
C48C C49C 1.543(5) . ?
C48C H48C 0.9900 . ?
C48C H48D 0.9900 . ?
C49C H49G 0.9800 . ?
C49C H49H 0.9800 . ?
C49C H49I 0.9800 . ?
C50C C51C 1.532(5) . ?
C50C H50E 0.9900 . ?
C50C H50F 0.9900 . ?
C51C C52C 1.532(5) . ?
C51C H51E 0.9900 . ?
C51C H51F 0.9900 . ?
C52C C53C 1.549(5) . ?
C52C H52E 0.9900 . ?
C52C H52F 0.9900 . ?
C53C C54C 1.544(5) . ?
C53C H53E 0.9900 . ?
C53C H53F 0.9900 . ?
C54C C55C 1.542(5) . ?
C54C H54E 0.9900 . ?
C54C H54F 0.9900 . ?
C55C C56C 1.541(5) . ?
C55C H55E 0.9900 . ?
C55C H55F 0.9900 . ?
C56C H56G 0.9800 . ?
C56C H56H 0.9800 . ?
C56C H56I 0.9800 . ?
C34D C35D 1.539(5) . ?
C34D H34G 0.9900 . ?
C34D H34H 0.9900 . ?
C35D H35J 0.9800 . ?
C35D H35K 0.9800 . ?
C35D H35L 0.9800 . ?
C40E C41E 1.540(5) . ?
C40E H40G 0.9900 . ?
C40E H40H 0.9900 . ?
C41E C42E 1.540(5) . ?
C41E H41G 0.9900 . ?
C41E H41H 0.9900 . ?
C42E H42J 0.9800 . ?
C42E H42K 0.9800 . ?
C42E H42L 0.9800 . ?
O1S C1S 1.52(4) . ?
O2S C26S 1.31(3) . ?
O5S C5S 1.31(3) . ?
O6S C4S 1.35(2) . ?
O8S C13S 1.39(2) . ?
O9S C8S 1.316(16) . ?
O10S C24S 1.176(19) . ?
O11S C28S 1.076(19) . ?
O12S C15S 1.34(3) . ?
O13S C21S 1.178(12) . ?
O15S C11S 1.279(17) . ?
O17S C18S 1.212(13) . ?
O18S O20S 1.15(3) 1_546 ?
O18S O19S 1.42(5) 1_546 ?
O19S O18S 1.42(5) 1_564 ?
O20S O18S 1.15(3) 1_564 ?
O21S C6S 1.57(2) . ?
C7S C8S 1.464(15) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C8S C9S 1.308(12) . ?
C9S H9S1 0.9800 . ?
C9S H9S2 0.9800 . ?
C9S H9S3 0.9800 . ?
C10S C11S 1.374(19) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
C11S C12S 1.52(2) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C14S C15S 1.55(3) . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C14S H14F 0.9800 . ?
C15S C16S 1.20(3) . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C17S C18S 1.464(17) . ?
C17S H17A 0.9800 . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C18S C19S 1.486(17) . ?
C19S H19A 0.9800 . ?
C19S H19B 0.9800 . ?
C19S H19C 0.9800 . ?
C20S C21S 1.480(18) . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C21S C22S 1.469(16) . ?
C22S H22D 0.9800 . ?
C22S H22E 0.9800 . ?
C22S H22F 0.9800 . ?
C23S C24S 1.485(18) . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C24S C25S 1.465(19) . ?
C25S H25A 0.9800 . ?
C25S H25B 0.9800 . ?
C25S H25C 0.9800 . ?
C27S C28S 1.496(16) . ?
C27S H27A 0.9800 . ?
C27S H27B 0.9800 . ?
C27S H27C 0.9800 . ?
C28S C29S 1.431(15) . ?
C29S H29G 0.9800 . ?
C29S H29H 0.9800 . ?
C29S H29I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2C Cu1 O3C 86.41(18) . . ?
O2C Cu1 O1A 176.15(19) . . ?
O3C Cu1 O1A 89.84(18) . . ?
O2C Cu1 O2A 97.17(19) . . ?
O3C Cu1 O2A 175.20(19) . . ?
O1A Cu1 O2A 86.53(18) . . ?
O2A Cu2 O1B 172.8(2) . . ?
O2A Cu2 O2B 96.59(19) . . ?
O1B Cu2 O2B 86.41(18) . . ?
O2A Cu2 O3A 86.12(18) . . ?
O1B Cu2 O3A 90.21(19) . . ?
O2B Cu2 O3A 173.35(19) . . ?
O2A Cu2 O13S 89.7(2) . . ?
O1B Cu2 O13S 96.8(2) . . ?
O2B Cu2 O13S 90.3(2) . . ?
O3A Cu2 O13S 95.8(2) . . ?
O2B Cu3 O2C 96.46(19) . . ?
O2B Cu3 O1C 171.2(2) . . ?
O2C Cu3 O1C 86.33(19) . . ?
O2B Cu3 O3B 86.39(19) . . ?
O2C Cu3 O3B 172.5(2) . . ?
O1C Cu3 O3B 89.85(19) . . ?
O2B Cu3 O6S 88.9(4) . . ?
O2C Cu3 O6S 96.2(4) . . ?
O1C Cu3 O6S 99.2(3) . . ?
O3B Cu3 O6S 90.9(4) . . ?
O11A Cu4 O4C 173.5(2) . . ?
O11A Cu4 O5C 96.44(19) . . ?
O4C Cu4 O5C 86.42(18) . . ?
O11A Cu4 O12A 86.47(18) . . ?
O4C Cu4 O12A 90.08(18) . . ?
O5C Cu4 O12A 173.31(19) . . ?
O8B Cu5 O6C 175.66(19) 2_666 . ?
O8B Cu5 O5C 96.71(18) 2_666 . ?
O6C Cu5 O5C 86.88(18) . . ?
O8B Cu5 O9B 86.18(18) 2_666 2_666 ?
O6C Cu5 O9B 90.15(18) . 2_666 ?
O5C Cu5 O9B 176.4(2) . 2_666 ?
O10B Cu6 O8C 172.11(19) 2_666 . ?
O10B Cu6 O11B 86.42(18) 2_666 2_666 ?
O8C Cu6 O11B 96.69(18) . 2_666 ?
O10B Cu6 O7C 89.48(18) 2_666 . ?
O8C Cu6 O7C 86.31(18) . . ?
O11B Cu6 O7C 170.21(19) 2_666 . ?
O10B Cu6 O2S 101.5(4) 2_666 . ?
O8C Cu6 O2S 85.9(4) . . ?
O11B Cu6 O2S 88.4(4) 2_666 . ?
O7C Cu6 O2S 101.1(4) . . ?
O8A Cu7 O6B 176.63(18) . 2_666 ?
O8A Cu7 O5B 96.57(18) . 2_666 ?
O6B Cu7 O5B 86.75(18) 2_666 2_666 ?
O8A Cu7 O9A 86.59(18) . . ?
O6B Cu7 O9A 90.10(18) 2_666 . ?
O5B Cu7 O9A 176.80(19) 2_666 . ?
O8A Cu8 O11C 96.85(18) . 2_666 ?
O8A Cu8 O10C 171.5(2) . 2_666 ?
O11C Cu8 O10C 86.16(18) 2_666 2_666 ?
O8A Cu8 O7A 86.07(18) . . ?
O11C Cu8 O7A 171.9(2) 2_666 . ?
O10C Cu8 O7A 89.91(18) 2_666 . ?
O8A Cu8 O16S 89.0(2) . . ?
O11C Cu8 O16S 90.8(2) 2_666 . ?
O10C Cu8 O16S 98.9(2) 2_666 . ?
O7A Cu8 O16S 96.9(2) . . ?
O8C Cu9 O6A 171.80(19) 2_666 . ?
O8C Cu9 O5A 96.54(18) 2_666 . ?
O6A Cu9 O5A 86.20(18) . . ?
O8C Cu9 O9C 86.45(18) 2_666 2_666 ?
O6A Cu9 O9C 89.91(18) . 2_666 ?
O5A Cu9 O9C 172.38(19) . 2_666 ?
O8C Cu9 O7S 86.5(4) 2_666 . ?
O6A Cu9 O7S 100.9(4) . . ?
O5A Cu9 O7S 96.9(4) . . ?
O9C Cu9 O7S 90.2(4) 2_666 . ?
O11B Cu10 O4A 170.4(2) . . ?
O11B Cu10 O5A 96.19(18) . . ?
O4A Cu10 O5A 86.43(18) . . ?
O11B Cu10 O12B 86.43(18) . . ?
O4A Cu10 O12B 89.84(18) . . ?
O5A Cu10 O12B 172.32(19) . . ?
O11B Cu10 O5S 86.5(4) . . ?
O4A Cu10 O5S 102.4(4) . . ?
O5A Cu10 O5S 97.6(3) . . ?
O12B Cu10 O5S 89.7(3) . . ?
O11A Cu11 O7B 173.8(2) 2_666 . ?
O11A Cu11 O10A 86.43(18) 2_666 2_666 ?
O7B Cu11 O10A 90.16(18) . 2_666 ?
O11A Cu11 O8B 96.82(19) 2_666 . ?
O7B Cu11 O8B 86.17(18) . . ?
O10A Cu11 O8B 174.22(19) 2_666 . ?
O11A Cu11 O14S 87.1(2) 2_666 . ?
O7B Cu11 O14S 98.4(2) . . ?
O10A Cu11 O14S 97.3(2) 2_666 . ?
O8B Cu11 O14S 87.7(2) . . ?
O11C Cu12 O12C 86.36(18) . . ?
O11C Cu12 O5B 96.51(18) . . ?
O12C Cu12 O5B 175.75(19) . . ?
O11C Cu12 O4B 175.50(19) . . ?
O12C Cu12 O4B 90.32(18) . . ?
O5B Cu12 O4B 86.64(18) . . ?
C3A O1A Cu1 110.1(4) . . ?
C4A O2A Cu2 108.5(4) . . ?
C4A O2A Cu1 108.3(4) . . ?
Cu2 O2A Cu1 142.7(3) . . ?
C5A O3A Cu2 110.1(4) . . ?
C10A O4A Cu10 110.2(4) . . ?
C11A O5A Cu10 108.2(4) . . ?
C11A O5A Cu9 108.1(4) . . ?
Cu10 O5A Cu9 143.5(2) . . ?
C12A O6A Cu9 110.7(4) . . ?
C17A O7A Cu8 109.6(4) . . ?
C18A O8A Cu7 107.9(4) . . ?
C18A O8A Cu8 108.4(4) . . ?
Cu7 O8A Cu8 142.5(2) . . ?
C19A O9A Cu7 109.1(4) . . ?
C24A O10A Cu11 109.9(4) . 2_666 ?
C25A O11A Cu4 108.3(4) . . ?
C25A O11A Cu11 107.9(4) . 2_666 ?
Cu4 O11A Cu11 143.0(2) . 2_666 ?
C26A O12A Cu4 110.1(4) . . ?
C2A C1A C6A 123.3(6) . . ?
C2A C1A H1A 118.4 . . ?
C6A C1A H1A 118.4 . . ?
C1A C2A C3A 118.0(6) . . ?
C1A C2A C28A 122.5(6) . . ?
C3A C2A C28A 119.4(6) . . ?
O1A C3A C4A 115.7(6) . . ?
O1A C3A C2A 124.2(6) . . ?
C4A C3A C2A 120.1(6) . . ?
O2A C4A C3A 119.3(6) . . ?
O2A C4A C5A 120.3(6) . . ?
C3A C4A C5A 120.3(6) . . ?
C6A C5A O3A 124.4(5) . . ?
C6A C5A C4A 121.3(6) . . ?
O3A C5A C4A 114.3(6) . . ?
C5A C6A C1A 117.0(6) . . ?
C5A C6A C7A 119.6(5) . . ?
C1A C6A C7A 123.1(5) . . ?
C9A C7A C29A 114.2(5) . . ?
C9A C7A C6A 108.5(4) . . ?
C29A C7A C6A 112.5(4) . . ?
C9A C7A H7A 107.1 . . ?
C29A C7A H7A 107.1 . . ?
C6A C7A H7A 107.1 . . ?
C9A C8A C13A 123.2(6) . . ?
C9A C8A H8A 118.4 . . ?
C13A C8A H8A 118.4 . . ?
C8A C9A C10A 117.7(6) . . ?
C8A C9A C7A 122.7(5) . . ?
C10A C9A C7A 119.6(5) . . ?
O4A C10A C11A 115.7(5) . . ?
O4A C10A C9A 123.8(5) . . ?
C11A C10A C9A 120.4(6) . . ?
O5A C11A C10A 119.4(6) . . ?
O5A C11A C12A 119.7(6) . . ?
C10A C11A C12A 120.9(6) . . ?
O6A C12A C11A 115.3(5) . . ?
O6A C12A C13A 124.2(6) . . ?
C11A C12A C13A 120.5(6) . . ?
C12A C13A C8A 117.3(6) . . ?
C12A C13A C14A 119.6(5) . . ?
C8A C13A C14A 123.0(5) . . ?
C13A C14A C16A 108.4(5) . . ?
C13A C14A C36A 114.2(5) . . ?
C16A C14A C36A 113.8(5) . . ?
C13A C14A H14A 106.7 . . ?
C16A C14A H14A 106.7 . . ?
C36A C14A H14A 106.7 . . ?
C16A C15A C20A 123.1(6) . . ?
C16A C15A H15A 118.5 . . ?
C20A C15A H15A 118.5 . . ?
C15A C16A C17A 117.5(6) . . ?
C15A C16A C14A 123.6(5) . . ?
C17A C16A C14A 118.7(5) . . ?
O7A C17A C18A 115.9(5) . . ?
O7A C17A C16A 123.6(6) . . ?
C18A C17A C16A 120.5(6) . . ?
C19A C18A O8A 119.6(6) . . ?
C19A C18A C17A 121.2(6) . . ?
O8A C18A C17A 119.2(5) . . ?
C18A C19A O9A 116.6(5) . . ?
C18A C19A C20A 120.0(6) . . ?
O9A C19A C20A 123.4(5) . . ?
C15A C20A C19A 117.6(6) . . ?
C15A C20A C21A 123.1(5) . . ?
C19A C20A C21A 119.1(6) . . ?
C20A C21A C23A 110.0(5) . . ?
C20A C21A C43A 114.4(5) . . ?
C23A C21A C43A 112.3(5) . . ?
C20A C21A H21A 106.5 . . ?
C23A C21A H21A 106.5 . . ?
C43A C21A H21A 106.5 . . ?
C27A C22A C23A 122.8(6) . . ?
C27A C22A H22A 118.6 . . ?
C23A C22A H22A 118.6 . . ?
C24A C23A C22A 117.6(6) . . ?
C24A C23A C21A 119.9(6) . . ?
C22A C23A C21A 122.5(5) . . ?
O10A C24A C23A 124.2(6) . . ?
O10A C24A C25A 115.5(5) . . ?
C23A C24A C25A 120.2(6) . . ?
C26A C25A O11A 119.8(6) . . ?
C26A C25A C24A 120.8(6) . . ?
O11A C25A C24A 119.5(6) . . ?
C25A C26A O12A 115.2(5) . . ?
C25A C26A C27A 120.6(6) . . ?
O12A C26A C27A 124.1(6) . . ?
C22A C27A C26A 118.0(6) . . ?
C22A C27A C28A 122.3(6) . . ?
C26A C27A C28A 119.7(6) . . ?
C50A C28A C27A 115.2(5) . . ?
C50A C28A C2A 114.6(5) . . ?
C27A C28A C2A 108.9(5) . . ?
C50A C28A H28A 105.7 . . ?
C27A C28A H28A 105.7 . . ?
C2A C28A H28A 105.7 . . ?
C30A C29A C7A 114.5(4) . . ?
C30A C29A H29A 108.6 . . ?
C7A C29A H29A 108.6 . . ?
C30A C29A H29B 108.6 . . ?
C7A C29A H29B 108.6 . . ?
H29A C29A H29B 107.6 . . ?
C31A C30A C29A 113.1(4) . . ?
C31A C30A H30A 109.0 . . ?
C29A C30A H30A 109.0 . . ?
C31A C30A H30B 109.0 . . ?
C29A C30A H30B 109.0 . . ?
H30A C30A H30B 107.8 . . ?
C30A C31A C32A 111.7(5) . . ?
C30A C31A H31A 109.3 . . ?
C32A C31A H31A 109.3 . . ?
C30A C31A H31B 109.3 . . ?
C32A C31A H31B 109.3 . . ?
H31A C31A H31B 107.9 . . ?
C33A C32A C31A 111.0(5) . . ?
C33A C32A H32A 109.4 . . ?
C31A C32A H32A 109.4 . . ?
C33A C32A H32B 109.4 . . ?
C31A C32A H32B 109.4 . . ?
H32A C32A H32B 108.0 . . ?
C34A C33A C32A 113.6(6) . . ?
C34A C33A H33A 108.8 . . ?
C32A C33A H33A 108.8 . . ?
C34A C33A H33B 108.8 . . ?
C32A C33A H33B 108.8 . . ?
H33A C33A H33B 107.7 . . ?
C33A C34A C35A 110.1(7) . . ?
C33A C34A H34A 109.6 . . ?
C35A C34A H34A 109.6 . . ?
C33A C34A H34B 109.6 . . ?
C35A C34A H34B 109.6 . . ?
H34A C34A H34B 108.2 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C37A C36A C14A 111.2(4) . . ?
C37A C36A H36A 109.4 . . ?
C14A C36A H36A 109.4 . . ?
C37A C36A H36B 109.4 . . ?
C14A C36A H36B 109.4 . . ?
H36A C36A H36B 108.0 . . ?
C38A C37A C36A 113.2(5) . . ?
C38A C37A H37A 108.9 . . ?
C36A C37A H37A 108.9 . . ?
C38A C37A H37B 108.9 . . ?
C36A C37A H37B 108.9 . . ?
H37A C37A H37B 107.7 . . ?
C37A C38A C39A 109.8(6) . . ?
C37A C38A H38A 109.7 . . ?
C39A C38A H38A 109.7 . . ?
C37A C38A H38B 109.7 . . ?
C39A C38A H38B 109.7 . . ?
H38A C38A H38B 108.2 . . ?
C40A C39A C38A 113.0(7) . . ?
C40A C39A H39A 109.0 . . ?
C38A C39A H39A 109.0 . . ?
C40A C39A H39B 109.0 . . ?
C38A C39A H39B 109.0 . . ?
H39A C39A H39B 107.8 . . ?
C39A C40A C41A 110.1(7) . . ?
C39A C40A H40A 109.6 . . ?
C41A C40A H40A 109.6 . . ?
C39A C40A H40B 109.6 . . ?
C41A C40A H40B 109.6 . . ?
H40A C40A H40B 108.1 . . ?
C42A C41A C40A 111.2(7) . . ?
C42A C41A H41A 109.4 . . ?
C40A C41A H41A 109.4 . . ?
C42A C41A H41B 109.4 . . ?
C40A C41A H41B 109.4 . . ?
H41A C41A H41B 108.0 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C44A C43A C21A 111.7(5) . . ?
C44A C43A H43A 109.3 . . ?
C21A C43A H43A 109.3 . . ?
C44A C43A H43B 109.3 . . ?
C21A C43A H43B 109.3 . . ?
H43A C43A H43B 107.9 . . ?
C45A C44A C43A 115.1(5) . . ?
C45A C44A H44A 108.5 . . ?
C43A C44A H44A 108.5 . . ?
C45A C44A H44B 108.5 . . ?
C43A C44A H44B 108.5 . . ?
H44A C44A H44B 107.5 . . ?
C44A C45A C46A 111.7(5) . . ?
C44A C45A H45A 109.3 . . ?
C46A C45A H45A 109.3 . . ?
C44A C45A H45B 109.3 . . ?
C46A C45A H45B 109.3 . . ?
H45A C45A H45B 107.9 . . ?
C47A C46A C45A 115.6(6) . . ?
C47A C46A H46A 108.4 . . ?
C45A C46A H46A 108.4 . . ?
C47A C46A H46B 108.4 . . ?
C45A C46A H46B 108.4 . . ?
H46A C46A H46B 107.4 . . ?
C46A C47A C48A 112.6(6) . . ?
C46A C47A H47A 109.1 . . ?
C48A C47A H47A 109.1 . . ?
C46A C47A H47B 109.1 . . ?
C48A C47A H47B 109.1 . . ?
H47A C47A H47B 107.8 . . ?
C47A C48A C49A 113.1(6) . . ?
C47A C48A H48X 109.0 . . ?
C49A C48A H48X 109.0 . . ?
C47A C48A H48Y 109.0 . . ?
C49A C48A H48Y 109.0 . . ?
H48X C48A H48Y 107.8 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C51A C50A C28A 112.9(5) . . ?
C51A C50A H50A 109.0 . . ?
C28A C50A H50A 109.0 . . ?
C51A C50A H50B 109.0 . . ?
C28A C50A H50B 109.0 . . ?
H50A C50A H50B 107.8 . . ?
C52A C51A C50A 114.2(5) . . ?
C52A C51A H51A 108.7 . . ?
C50A C51A H51A 108.7 . . ?
C52A C51A H51B 108.7 . . ?
C50A C51A H51B 108.7 . . ?
H51A C51A H51B 107.6 . . ?
C53A C52A C51A 114.4(6) . . ?
C53A C52A H52A 108.7 . . ?
C51A C52A H52A 108.7 . . ?
C53A C52A H52B 108.7 . . ?
C51A C52A H52B 108.7 . . ?
H52A C52A H52B 107.6 . . ?
C52A C53A C54A 114.0(6) . . ?
C52A C53A H53A 108.8 . . ?
C54A C53A H53A 108.8 . . ?
C52A C53A H53B 108.8 . . ?
C54A C53A H53B 108.8 . . ?
H53A C53A H53B 107.6 . . ?
C55A C54A C53A 113.7(6) . . ?
C55A C54A H54A 108.8 . . ?
C53A C54A H54A 108.8 . . ?
C55A C54A H54B 108.8 . . ?
C53A C54A H54B 108.8 . . ?
H54A C54A H54B 107.7 . . ?
C54A C55A C56A 112.9(6) . . ?
C54A C55A H55A 109.0 . . ?
C56A C55A H55A 109.0 . . ?
C54A C55A H55B 109.0 . . ?
C56A C55A H55B 109.0 . . ?
H55A C55A H55B 107.8 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C3B O1B Cu2 109.1(4) . . ?
C4B O2B Cu3 108.9(4) . . ?
C4B O2B Cu2 107.4(4) . . ?
Cu3 O2B Cu2 143.4(2) . . ?
C5B O3B Cu3 109.8(4) . . ?
C10B O4B Cu12 109.5(4) . . ?
C11B O5B Cu7 108.2(4) . 2_666 ?
C11B O5B Cu12 107.5(4) . . ?
Cu7 O5B Cu12 143.3(2) 2_666 . ?
C12B O6B Cu7 109.3(4) . 2_666 ?
C17B O7B Cu11 109.9(4) . . ?
C18B O8B Cu5 108.7(4) . 2_666 ?
C18B O8B Cu11 107.7(4) . . ?
Cu5 O8B Cu11 141.8(2) 2_666 . ?
C19B O9B Cu5 110.1(4) . 2_666 ?
C24B O10B Cu6 110.3(4) . 2_666 ?
C25B O11B Cu10 108.9(4) . . ?
C25B O11B Cu6 107.8(4) . 2_666 ?
Cu10 O11B Cu6 142.8(3) . 2_666 ?
C26B O12B Cu10 110.3(4) . . ?
C2B C1B C6B 123.6(6) . . ?
C2B C1B H1B 118.2 . . ?
C6B C1B H1B 118.2 . . ?
C1B C2B C3B 117.5(6) . . ?
C1B C2B C28B 124.1(6) . . ?
C3B C2B C28B 118.3(6) . . ?
C4B C3B O1B 116.5(6) . . ?
C4B C3B C2B 120.3(6) . . ?
O1B C3B C2B 123.3(6) . . ?
C3B C4B O2B 119.5(6) . . ?
C3B C4B C5B 121.3(6) . . ?
O2B C4B C5B 119.2(6) . . ?
O3B C5B C4B 115.8(6) . . ?
O3B C5B C6B 123.4(6) . . ?
C4B C5B C6B 120.8(6) . . ?
C5B C6B C1B 116.5(6) . . ?
C5B C6B C7B 119.5(5) . . ?
C1B C6B C7B 123.9(6) . . ?
C6B C7B C9B 110.4(5) . . ?
C6B C7B C29B 114.6(5) . . ?
C9B C7B C29B 112.3(5) . . ?
C6B C7B H7B 106.3 . . ?
C9B C7B H7B 106.3 . . ?
C29B C7B H7B 106.3 . . ?
C13B C8B C9B 123.9(6) . . ?
C13B C8B H8B 118.1 . . ?
C9B C8B H8B 118.1 . . ?
C8B C9B C10B 116.9(6) . . ?
C8B C9B C7B 123.0(5) . . ?
C10B C9B C7B 120.1(5) . . ?
O4B C10B C11B 115.4(5) . . ?
O4B C10B C9B 123.6(5) . . ?
C11B C10B C9B 121.0(6) . . ?
O5B C11B C10B 120.3(6) . . ?
O5B C11B C12B 119.1(6) . . ?
C10B C11B C12B 120.5(6) . . ?
O6B C12B C11B 116.4(6) . . ?
O6B C12B C13B 123.3(6) . . ?
C11B C12B C13B 120.3(6) . . ?
C8B C13B C12B 117.4(6) . . ?
C8B C13B C14B 122.7(5) . . ?
C12B C13B C14B 119.9(5) . . ?
C13B C14B C16B 108.6(5) . . ?
C13B C14B C36B 114.4(5) . . ?
C16B C14B C36B 112.9(5) . . ?
C13B C14B H14B 106.9 . . ?
C16B C14B H14B 106.9 . . ?
C36B C14B H14B 106.9 . . ?
C20B C15B C16B 122.9(6) . . ?
C20B C15B H15B 118.5 . . ?
C16B C15B H15B 118.6 . . ?
C17B C16B C15B 117.4(6) . . ?
C17B C16B C14B 119.4(6) . . ?
C15B C16B C14B 123.0(6) . . ?
O7B C17B C18B 115.6(6) . . ?
O7B C17B C16B 123.9(6) . . ?
C18B C17B C16B 120.5(6) . . ?
O8B C18B C19B 119.5(6) . . ?
O8B C18B C17B 119.9(6) . . ?
C19B C18B C17B 120.6(6) . . ?
O9B C19B C18B 115.1(6) . . ?
O9B C19B C20B 124.0(6) . . ?
C18B C19B C20B 120.9(6) . . ?
C19B C20B C15B 117.6(6) . . ?
C19B C20B C21B 119.6(6) . . ?
C15B C20B C21B 122.6(6) . . ?
C23B C21B C20B 109.9(4) . . ?
C23B C21B C43B 113.6(5) . . ?
C20B C21B C43B 113.4(5) . . ?
C23B C21B H21B 106.5 . . ?
C20B C21B H21B 106.5 . . ?
C43B C21B H21B 106.5 . . ?
C23B C22B C27B 125.0(6) . . ?
C23B C22B H22B 117.5 . . ?
C27B C22B H22B 117.5 . . ?
C22B C23B C24B 116.5(6) . . ?
C22B C23B C21B 123.7(6) . . ?
C24B C23B C21B 119.6(5) . . ?
O10B C24B C25B 115.4(5) . . ?
O10B C24B C23B 124.0(6) . . ?
C25B C24B C23B 120.6(6) . . ?
O11B C25B C24B 120.0(6) . . ?
O11B C25B C26B 119.2(6) . . ?
C24B C25B C26B 120.7(6) . . ?
O12B C26B C27B 124.7(5) . . ?
O12B C26B C25B 115.0(6) . . ?
C27B C26B C25B 120.2(6) . . ?
C22B C27B C26B 116.8(6) . . ?
C22B C27B C28B 123.6(6) . . ?
C26B C27B C28B 119.5(5) . . ?
C2B C28B C27B 108.8(5) . . ?
C2B C28B C50B 114.2(5) . . ?
C27B C28B C50B 112.5(5) . . ?
C2B C28B H28B 107.0 . . ?
C27B C28B H28B 107.0 . . ?
C50B C28B H28B 107.0 . . ?
C30B C29B C7B 111.6(4) . . ?
C30B C29B H29C 109.3 . . ?
C7B C29B H29C 109.3 . . ?
C30B C29B H29D 109.3 . . ?
C7B C29B H29D 109.3 . . ?
H29C C29B H29D 108.0 . . ?
C29B C30B C31B 113.9(5) . . ?
C29B C30B H30C 108.8 . . ?
C31B C30B H30C 108.8 . . ?
C29B C30B H30D 108.8 . . ?
C31B C30B H30D 108.8 . . ?
H30C C30B H30D 107.7 . . ?
C30B C31B C32B 111.1(5) . . ?
C30B C31B H31C 109.4 . . ?
C32B C31B H31C 109.4 . . ?
C30B C31B H31D 109.4 . . ?
C32B C31B H31D 109.4 . . ?
H31C C31B H31D 108.0 . . ?
C33B C32B C31B 113.0(6) . . ?
C33B C32B H32C 109.0 . . ?
C31B C32B H32C 109.0 . . ?
C33B C32B H32D 109.0 . . ?
C31B C32B H32D 109.0 . . ?
H32C C32B H32D 107.8 . . ?
C32B C33B C34B 111.7(7) . . ?
C32B C33B H33C 109.3 . . ?
C34B C33B H33C 109.3 . . ?
C32B C33B H33D 109.3 . . ?
C34B C33B H33D 109.3 . . ?
H33C C33B H33D 107.9 . . ?
C33B C34B C35B 110.3(7) . . ?
C33B C34B H34C 109.6 . . ?
C35B C34B H34C 109.6 . . ?
C33B C34B H34D 109.6 . . ?
C35B C34B H34D 109.6 . . ?
H34C C34B H34D 108.1 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37B C36B C14B 111.8(4) . . ?
C37B C36B H36C 109.3 . . ?
C14B C36B H36C 109.3 . . ?
C37B C36B H36D 109.3 . . ?
C14B C36B H36D 109.3 . . ?
H36C C36B H36D 107.9 . . ?
C38B C37B C36B 111.8(4) . . ?
C38B C37B H37C 109.3 . . ?
C36B C37B H37C 109.3 . . ?
C38B C37B H37D 109.3 . . ?
C36B C37B H37D 109.3 . . ?
H37C C37B H37D 107.9 . . ?
C37B C38B C39B 111.9(4) . . ?
C37B C38B H38C 109.2 . . ?
C39B C38B H38C 109.2 . . ?
C37B C38B H38D 109.2 . . ?
C39B C38B H38D 109.2 . . ?
H38C C38B H38D 107.9 . . ?
C38B C39B C40B 110.5(6) . . ?
C38B C39B H39C 109.5 . . ?
C40B C39B H39C 109.5 . . ?
C38B C39B H39D 109.5 . . ?
C40B C39B H39D 109.5 . . ?
H39C C39B H39D 108.1 . . ?
C39B C40B C41B 111.1(8) . . ?
C39B C40B H40C 109.4 . . ?
C41B C40B H40C 109.4 . . ?
C39B C40B H40D 109.4 . . ?
C41B C40B H40D 109.4 . . ?
H40C C40B H40D 108.0 . . ?
C42B C41B C40B 110.4(8) . . ?
C42B C41B H41C 109.6 . . ?
C40B C41B H41C 109.6 . . ?
C42B C41B H41D 109.6 . . ?
C40B C41B H41D 109.6 . . ?
H41C C41B H41D 108.1 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C44B C43B C21B 112.6(4) . . ?
C44B C43B H43C 109.1 . . ?
C21B C43B H43C 109.1 . . ?
C44B C43B H43D 109.1 . . ?
C21B C43B H43D 109.1 . . ?
H43C C43B H43D 107.8 . . ?
C45B C44B C43B 111.7(5) . . ?
C45B C44B H44C 109.3 . . ?
C43B C44B H44C 109.3 . . ?
C45B C44B H44D 109.3 . . ?
C43B C44B H44D 109.3 . . ?
H44C C44B H44D 107.9 . . ?
C46B C45B C44B 112.5(6) . . ?
C46B C45B H45C 109.1 . . ?
C44B C45B H45C 109.1 . . ?
C46B C45B H45D 109.1 . . ?
C44B C45B H45D 109.1 . . ?
H45C C45B H45D 107.8 . . ?
C45B C46B C47B 111.5(7) . . ?
C45B C46B H46C 109.3 . . ?
C47B C46B H46C 109.3 . . ?
C45B C46B H46D 109.3 . . ?
C47B C46B H46D 109.3 . . ?
H46C C46B H46D 108.0 . . ?
C48B C47B C46B 111.4(7) . . ?
C48B C47B H47C 109.3 . . ?
C46B C47B H47C 109.3 . . ?
C48B C47B H47D 109.3 . . ?
C46B C47B H47D 109.3 . . ?
H47C C47B H47D 108.0 . . ?
C49B C48B C47B 112.1(8) . . ?
C49B C48B H48A 109.2 . . ?
C47B C48B H48A 109.2 . . ?
C49B C48B H48B 109.2 . . ?
C47B C48B H48B 109.2 . . ?
H48A C48B H48B 107.9 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C28B C50B C51B 110.9(4) . . ?
C28B C50B H50C 109.5 . . ?
C51B C50B H50C 109.5 . . ?
C28B C50B H50D 109.5 . . ?
C51B C50B H50D 109.5 . . ?
H50C C50B H50D 108.1 . . ?
C52B C51B C50B 112.7(5) . . ?
C52B C51B H51C 109.1 . . ?
C50B C51B H51C 109.1 . . ?
C52B C51B H51D 109.1 . . ?
C50B C51B H51D 109.1 . . ?
H51C C51B H51D 107.8 . . ?
C51B C52B C53B 112.4(5) . . ?
C51B C52B H52C 109.1 . . ?
C53B C52B H52C 109.1 . . ?
C51B C52B H52D 109.1 . . ?
C53B C52B H52D 109.1 . . ?
H52C C52B H52D 107.8 . . ?
C52B C53B C54B 110.9(6) . . ?
C52B C53B H53C 109.5 . . ?
C54B C53B H53C 109.5 . . ?
C52B C53B H53D 109.5 . . ?
C54B C53B H53D 109.5 . . ?
H53C C53B H53D 108.1 . . ?
C55B C54B C53B 112.2(7) . . ?
C55B C54B H54C 109.2 . . ?
C53B C54B H54C 109.2 . . ?
C55B C54B H54D 109.2 . . ?
C53B C54B H54D 109.2 . . ?
H54C C54B H54D 107.9 . . ?
C54B C55B C56B 111.1(7) . . ?
C54B C55B H55C 109.4 . . ?
C56B C55B H55C 109.4 . . ?
C54B C55B H55D 109.4 . . ?
C56B C55B H55D 109.4 . . ?
H55C C55B H55D 108.0 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C3C O1C Cu3 109.7(4) . . ?
C4C O2C Cu1 107.9(4) . . ?
C4C O2C Cu3 108.9(4) . . ?
Cu1 O2C Cu3 143.1(2) . . ?
C5C O3C Cu1 110.2(4) . . ?
C10C O4C Cu4 110.5(4) . . ?
C11C O5C Cu4 108.4(4) . . ?
C11C O5C Cu5 107.6(4) . . ?
Cu4 O5C Cu5 143.8(2) . . ?
C12C O6C Cu5 110.1(4) . . ?
C17C O7C Cu6 110.1(3) . . ?
C18C O8C Cu9 108.8(4) . 2_666 ?
C18C O8C Cu6 108.4(4) . . ?
Cu9 O8C Cu6 142.7(2) 2_666 . ?
C19C O9C Cu9 110.0(4) . 2_666 ?
C24C O10C Cu8 109.5(4) . 2_666 ?
C25C O11C Cu12 108.2(4) . . ?
C25C O11C Cu8 108.1(4) . 2_666 ?
Cu12 O11C Cu8 141.7(2) . 2_666 ?
C26C O12C Cu12 110.0(4) . . ?
C6C C1C C2C 123.5(6) . . ?
C6C C1C H1C 118.2 . . ?
C2C C1C H1C 118.2 . . ?
C1C C2C C3C 116.4(6) . . ?
C1C C2C C28C 122.8(6) . . ?
C3C C2C C28C 120.7(6) . . ?
C4C C3C O1C 115.5(5) . . ?
C4C C3C C2C 121.3(6) . . ?
O1C C3C C2C 123.2(6) . . ?
O2C C4C C5C 119.9(6) . . ?
O2C C4C C3C 119.5(6) . . ?
C5C C4C C3C 120.6(6) . . ?
O3C C5C C4C 115.4(5) . . ?
O3C C5C C6C 124.5(6) . . ?
C4C C5C C6C 120.1(6) . . ?
C1C C6C C5C 118.1(6) . . ?
C1C C6C C7C 122.6(5) . . ?
C5C C6C C7C 119.2(6) . . ?
C9C C7C C29C 115.7(5) . . ?
C9C C7C C6C 109.1(5) . . ?
C29C C7C C6C 112.3(5) . . ?
C9C C7C H7C 106.4 . . ?
C29C C7C H7C 106.4 . . ?
C6C C7C H7C 106.4 . . ?
C9C C8C C13C 122.8(6) . . ?
C9C C8C H8C 118.6 . . ?
C13C C8C H8C 118.6 . . ?
C10C C9C C8C 117.9(6) . . ?
C10C C9C C7C 119.9(6) . . ?
C8C C9C C7C 122.1(6) . . ?
O4C C10C C9C 124.5(6) . . ?
O4C C10C C11C 115.4(6) . . ?
C9C C10C C11C 120.1(6) . . ?
O5C C11C C12C 119.8(6) . . ?
O5C C11C C10C 119.3(6) . . ?
C12C C11C C10C 120.9(6) . . ?
O6C C12C C11C 115.2(6) . . ?
O6C C12C C13C 124.3(5) . . ?
C11C C12C C13C 120.5(6) . . ?
C12C C13C C8C 117.8(6) . . ?
C12C C13C C14C 119.5(5) . . ?
C8C C13C C14C 122.7(6) . . ?
C16C C14C C36C 114.6(5) . . ?
C16C C14C C13C 109.2(5) . . ?
C36C C14C C13C 112.1(5) . . ?
C16C C14C H14C 106.9 . . ?
C36C C14C H14C 106.9 . . ?
C13C C14C H14C 106.9 . . ?
C16C C15C C20C 123.0(6) . . ?
C16C C15C H15C 118.5 . . ?
C20C C15C H15C 118.5 . . ?
C15C C16C C17C 118.0(6) . . ?
C15C C16C C14C 122.3(6) . . ?
C17C C16C C14C 119.6(6) . . ?
C18C C17C O7C 115.8(5) . . ?
C18C C17C C16C 120.1(6) . . ?
O7C C17C C16C 124.1(6) . . ?
C17C C18C O8C 119.4(6) . . ?
C17C C18C C19C 121.5(6) . . ?
O8C C18C C19C 119.1(5) . . ?
C18C C19C O9C 115.6(5) . . ?
C18C C19C C20C 120.3(6) . . ?
O9C C19C C20C 124.1(6) . . ?
C19C C20C C15C 117.2(6) . . ?
C19C C20C C21C 120.2(5) . . ?
C15C C20C C21C 122.6(5) . . ?
C23C C21C C20C 109.0(5) . . ?
C23C C21C C43C 112.7(5) . . ?
C20C C21C C43C 114.4(5) . . ?
C23C C21C H21C 106.8 . . ?
C20C C21C H21C 106.8 . . ?
C43C C21C H21C 106.8 . . ?
C27C C22C C23C 123.5(6) . . ?
C27C C22C H22C 118.3 . . ?
C23C C22C H22C 118.3 . . ?
C24C C23C C22C 116.6(6) . . ?
C24C C23C C21C 120.3(5) . . ?
C22C C23C C21C 123.0(5) . . ?
O10C C24C C25C 115.6(5) . . ?
O10C C24C C23C 123.5(6) . . ?
C25C C24C C23C 120.9(6) . . ?
O11C C25C C26C 119.7(5) . . ?
O11C C25C C24C 119.4(5) . . ?
C26C C25C C24C 120.9(6) . . ?
C25C C26C O12C 115.3(5) . . ?
C25C C26C C27C 120.6(6) . . ?
O12C C26C C27C 124.1(5) . . ?
C26C C27C C22C 117.6(6) . . ?
C26C C27C C28C 119.8(5) . . ?
C22C C27C C28C 122.5(5) . . ?
C2C C28C C27C 109.1(5) . . ?
C2C C28C C50C 114.8(5) . . ?
C27C C28C C50C 112.9(5) . . ?
C2C C28C H28C 106.5 . . ?
C27C C28C H28C 106.5 . . ?
C50C C28C H28C 106.5 . . ?
C30C C29C C7C 114.9(5) . . ?
C30C C29C H29E 108.5 . . ?
C7C C29C H29E 108.5 . . ?
C30C C29C H29F 108.5 . . ?
C7C C29C H29F 108.5 . . ?
H29E C29C H29F 107.5 . . ?
C29C C30C C31C 117.7(7) . . ?
C29C C30C H30E 107.9 . . ?
C31C C30C H30E 107.9 . . ?
C29C C30C H30F 107.9 . . ?
C31C C30C H30F 107.9 . . ?
H30E C30C H30F 107.2 . . ?
C30C C31C C32C 109.4(7) . . ?
C30C C31C H31E 109.8 . . ?
C32C C31C H31E 109.8 . . ?
C30C C31C H31F 109.8 . . ?
C32C C31C H31F 109.8 . . ?
H31E C31C H31F 108.2 . . ?
C33C C32C C31C 111.2(7) . . ?
C33C C32C H32E 109.4 . . ?
C31C C32C H32E 109.4 . . ?
C33C C32C H32F 109.4 . . ?
C31C C32C H32F 109.4 . . ?
H32E C32C H32F 108.0 . . ?
C32C C33C C34C 110.2(7) . . ?
C32C C33C H33E 109.6 . . ?
C34C C33C H33E 109.6 . . ?
C32C C33C H33F 109.6 . . ?
C34C C33C H33F 109.6 . . ?
H33E C33C H33F 108.1 . . ?
C35C C34C C33C 112.1(8) . . ?
C35C C34C H34E 109.2 . . ?
C33C C34C H34E 109.2 . . ?
C35C C34C H34F 109.2 . . ?
C33C C34C H34F 109.2 . . ?
H34E C34C H34F 107.9 . . ?
C34C C35C H35G 109.5 . . ?
C34C C35C H35H 109.5 . . ?
H35G C35C H35H 109.5 . . ?
C34C C35C H35I 109.5 . . ?
H35G C35C H35I 109.5 . . ?
H35H C35C H35I 109.5 . . ?
C37C C36C C14C 112.1(5) . . ?
C37C C36C H36E 109.2 . . ?
C14C C36C H36E 109.2 . . ?
C37C C36C H36F 109.2 . . ?
C14C C36C H36F 109.2 . . ?
H36E C36C H36F 107.9 . . ?
C38C C37C C36C 114.4(6) . . ?
C38C C37C H37E 108.7 . . ?
C36C C37C H37E 108.7 . . ?
C38C C37C H37F 108.7 . . ?
C36C C37C H37F 108.7 . . ?
H37E C37C H37F 107.6 . . ?
C37C C38C C39C 113.6(6) . . ?
C37C C38C H38E 108.9 . . ?
C39C C38C H38E 108.9 . . ?
C37C C38C H38F 108.9 . . ?
C39C C38C H38F 108.9 . . ?
H38E C38C H38F 107.7 . . ?
C40C C39C C38C 113.7(7) . . ?
C40C C39C H39E 108.8 . . ?
C38C C39C H39E 108.8 . . ?
C40C C39C H39F 108.8 . . ?
C38C C39C H39F 108.8 . . ?
H39E C39C H39F 107.7 . . ?
C39C C40C C41C 113.0(7) . . ?
C39C C40C H40E 109.0 . . ?
C41C C40C H40E 109.0 . . ?
C39C C40C H40F 109.0 . . ?
C41C C40C H40F 109.0 . . ?
H40E C40C H40F 107.8 . . ?
C42C C41C C40C 113.1(8) . . ?
C42C C41C H41E 109.0 . . ?
C40C C41C H41E 109.0 . . ?
C42C C41C H41F 109.0 . . ?
C40C C41C H41F 109.0 . . ?
H41E C41C H41F 107.8 . . ?
C41C C42C H42G 109.5 . . ?
C41C C42C H42H 109.5 . . ?
H42G C42C H42H 109.5 . . ?
C41C C42C H42I 109.5 . . ?
H42G C42C H42I 109.5 . . ?
H42H C42C H42I 109.5 . . ?
C44C C43C C21C 112.3(4) . . ?
C44C C43C H43E 109.1 . . ?
C21C C43C H43E 109.1 . . ?
C44C C43C H43F 109.1 . . ?
C21C C43C H43F 109.1 . . ?
H43E C43C H43F 107.9 . . ?
C43C C44C C45C 112.5(5) . . ?
C43C C44C H44E 109.1 . . ?
C45C C44C H44E 109.1 . . ?
C43C C44C H44F 109.1 . . ?
C45C C44C H44F 109.1 . . ?
H44E C44C H44F 107.8 . . ?
C46C C45C C44C 112.9(5) . . ?
C46C C45C H45E 109.0 . . ?
C44C C45C H45E 109.0 . . ?
C46C C45C H45F 109.0 . . ?
C44C C45C H45F 109.0 . . ?
H45E C45C H45F 107.8 . . ?
C47C C46C C45C 110.9(6) . . ?
C47C C46C H46E 109.5 . . ?
C45C C46C H46E 109.5 . . ?
C47C C46C H46F 109.5 . . ?
C45C C46C H46F 109.5 . . ?
H46E C46C H46F 108.0 . . ?
C46C C47C C48C 111.8(6) . . ?
C46C C47C H47E 109.3 . . ?
C48C C47C H47E 109.3 . . ?
C46C C47C H47F 109.3 . . ?
C48C C47C H47F 109.3 . . ?
H47E C47C H47F 107.9 . . ?
C47C C48C C49C 110.4(7) . . ?
C47C C48C H48C 109.6 . . ?
C49C C48C H48C 109.6 . . ?
C47C C48C H48D 109.6 . . ?
C49C C48C H48D 109.6 . . ?
H48C C48C H48D 108.1 . . ?
C48C C49C H49G 109.5 . . ?
C48C C49C H49H 109.5 . . ?
H49G C49C H49H 109.5 . . ?
C48C C49C H49I 109.5 . . ?
H49G C49C H49I 109.5 . . ?
H49H C49C H49I 109.5 . . ?
C51C C50C C28C 112.4(4) . . ?
C51C C50C H50E 109.1 . . ?
C28C C50C H50E 109.1 . . ?
C51C C50C H50F 109.1 . . ?
C28C C50C H50F 109.1 . . ?
H50E C50C H50F 107.8 . . ?
C50C C51C C52C 113.9(6) . . ?
C50C C51C H51E 108.8 . . ?
C52C C51C H51E 108.8 . . ?
C50C C51C H51F 108.8 . . ?
C52C C51C H51F 108.8 . . ?
H51E C51C H51F 107.7 . . ?
C51C C52C C53C 110.1(7) . . ?
C51C C52C H52E 109.6 . . ?
C53C C52C H52E 109.6 . . ?
C51C C52C H52F 109.6 . . ?
C53C C52C H52F 109.6 . . ?
H52E C52C H52F 108.1 . . ?
C54C C53C C52C 110.6(7) . . ?
C54C C53C H53E 109.5 . . ?
C52C C53C H53E 109.5 . . ?
C54C C53C H53F 109.5 . . ?
C52C C53C H53F 109.5 . . ?
H53E C53C H53F 108.1 . . ?
C55C C54C C53C 111.1(7) . . ?
C55C C54C H54E 109.4 . . ?
C53C C54C H54E 109.4 . . ?
C55C C54C H54F 109.4 . . ?
C53C C54C H54F 109.4 . . ?
H54E C54C H54F 108.0 . . ?
C56C C55C C54C 110.8(8) . . ?
C56C C55C H55E 109.5 . . ?
C54C C55C H55E 109.5 . . ?
C56C C55C H55F 109.5 . . ?
C54C C55C H55F 109.5 . . ?
H55E C55C H55F 108.1 . . ?
C55C C56C H56G 109.5 . . ?
C55C C56C H56H 109.5 . . ?
H56G C56C H56H 109.5 . . ?
C55C C56C H56I 109.5 . . ?
H56G C56C H56I 109.5 . . ?
H56H C56C H56I 109.5 . . ?
C35D C34D H34G 109.2 . . ?
C35D C34D H34H 109.2 . . ?
H34G C34D H34H 107.9 . . ?
C34D C35D H35J 109.5 . . ?
C34D C35D H35K 109.5 . . ?
H35J C35D H35K 109.5 . . ?
C34D C35D H35L 109.5 . . ?
H35J C35D H35L 109.5 . . ?
H35K C35D H35L 109.5 . . ?
C41E C40E H40G 109.3 . . ?
C41E C40E H40H 109.3 . . ?
H40G C40E H40H 107.9 . . ?
C42E C41E C40E 111.4(7) . . ?
C42E C41E H41G 109.3 . . ?
C40E C41E H41G 109.3 . . ?
C42E C41E H41H 109.3 . . ?
C40E C41E H41H 109.3 . . ?
H41G C41E H41H 108.0 . . ?
C41E C42E H42J 109.5 . . ?
C41E C42E H42K 109.5 . . ?
H42J C42E H42K 109.5 . . ?
C41E C42E H42L 109.5 . . ?
H42J C42E H42L 109.5 . . ?
H42K C42E H42L 109.5 . . ?
C26S O2S Cu6 124(2) . . ?
C5S O5S Cu10 120.2(15) . . ?
C4S O6S Cu3 139.2(13) . . ?
C6 O7S Cu9 131.4(19) . . ?
C21S O13S Cu2 146.3(8) . . ?
O20S O18S O19S 132(3) 1_546 1_546 ?
C8S C7S H7S1 109.5 . . ?
C8S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C8S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C9S C8S O9S 116.2(15) . . ?
C9S C8S C7S 114.0(13) . . ?
O9S C8S C7S 129.6(16) . . ?
C8S C9S H9S1 109.5 . . ?
C8S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
C8S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?
C11S C10S H10A 109.5 . . ?
C11S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C11S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
O15S C11S C10S 122.1(14) . . ?
O15S C11S C12S 120.9(14) . . ?
C10S C11S C12S 116.7(15) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C15S C14S H14D 109.5 . . ?
C15S C14S H14E 109.5 . . ?
H14D C14S H14E 109.5 . . ?
C15S C14S H14F 109.5 . . ?
H14D C14S H14F 109.5 . . ?
H14E C14S H14F 109.5 . . ?
C16S C15S O12S 123(2) . . ?
C16S C15S C14S 122(2) . . ?
O12S C15S C14S 115(2) . . ?
C15S C16S H16A 109.5 . . ?
C15S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
C15S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
C18S C17S H17A 109.5 . . ?
C18S C17S H17B 109.5 . . ?
H17A C17S H17B 109.5 . . ?
C18S C17S H17C 109.5 . . ?
H17A C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
O17S C18S C17S 122.3(11) . . ?
O17S C18S C19S 120.2(11) . . ?
C17S C18S C19S 117.4(11) . . ?
C18S C19S H19A 109.5 . . ?
C18S C19S H19B 109.5 . . ?
H19A C19S H19B 109.5 . . ?
C18S C19S H19C 109.5 . . ?
H19A C19S H19C 109.5 . . ?
H19B C19S H19C 109.5 . . ?
C21S C20S H20A 109.5 . . ?
C21S C20S H20B 109.5 . . ?
H20A C20S H20B 109.5 . . ?
C21S C20S H20C 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
O13S C21S C22S 128.8(11) . . ?
O13S C21S C20S 118.3(11) . . ?
C22S C21S C20S 112.9(11) . . ?
C21S C22S H22D 109.5 . . ?
C21S C22S H22E 109.5 . . ?
H22D C22S H22E 109.5 . . ?
C21S C22S H22F 109.5 . . ?
H22D C22S H22F 109.5 . . ?
H22E C22S H22F 109.5 . . ?
C24S C23S H23A 109.5 . . ?
C24S C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
C24S C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
O10S C24S C25S 125(3) . . ?
O10S C24S C23S 113(3) . . ?
C25S C24S C23S 118(3) . . ?
C24S C25S H25A 109.5 . . ?
C24S C25S H25B 109.5 . . ?
H25A C25S H25B 109.5 . . ?
C24S C25S H25C 109.5 . . ?
H25A C25S H25C 109.5 . . ?
H25B C25S H25C 109.5 . . ?
C28S C27S H27A 109.5 . . ?
C28S C27S H27B 109.5 . . ?
H27A C27S H27B 109.5 . . ?
C28S C27S H27C 109.5 . . ?
H27A C27S H27C 109.5 . . ?
H27B C27S H27C 109.5 . . ?
O11S C28S C29S 123.3(15) . . ?
O11S C28S C27S 128.5(15) . . ?
C29S C28S C27S 108.1(13) . . ?
C28S C29S H29G 109.5 . . ?
C28S C29S H29H 109.5 . . ?
H29G C29S H29H 109.5 . . ?
C28S C29S H29I 109.5 . . ?
H29G C29S H29I 109.5 . . ?
H29H C29S H29I 109.5 . . ?

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
C6A C1A C2A C3A -0.8(9) . . . . ?
C6A C1A C2A C28A -177.6(6) . . . . ?
Cu1 O1A C3A C4A 1.2(7) . . . . ?
Cu1 O1A C3A C2A -178.5(5) . . . . ?
C1A C2A C3A O1A -178.6(6) . . . . ?
C28A C2A C3A O1A -1.7(9) . . . . ?
C1A C2A C3A C4A 1.7(9) . . . . ?
C28A C2A C3A C4A 178.7(6) . . . . ?
Cu2 O2A C4A C3A -176.5(5) . . . . ?
Cu1 O2A C4A C3A -2.2(7) . . . . ?
Cu2 O2A C4A C5A 5.8(7) . . . . ?
Cu1 O2A C4A C5A -179.9(5) . . . . ?
O1A C3A C4A O2A 0.7(9) . . . . ?
C2A C3A C4A O2A -179.6(5) . . . . ?
O1A C3A C4A C5A 178.4(6) . . . . ?
C2A C3A C4A C5A -1.9(10) . . . . ?
Cu2 O3A C5A C6A 175.7(5) . . . . ?
Cu2 O3A C5A C4A -5.0(7) . . . . ?
O2A C4A C5A C6A 178.8(5) . . . . ?
C3A C4A C5A C6A 1.1(10) . . . . ?
O2A C4A C5A O3A -0.5(9) . . . . ?
C3A C4A C5A O3A -178.2(6) . . . . ?
O3A C5A C6A C1A 179.1(6) . . . . ?
C4A C5A C6A C1A -0.2(9) . . . . ?
O3A C5A C6A C7A 4.4(9) . . . . ?
C4A C5A C6A C7A -174.9(6) . . . . ?
C2A C1A C6A C5A 0.0(9) . . . . ?
C2A C1A C6A C7A 174.5(6) . . . . ?
C5A C6A C7A C9A 86.1(7) . . . . ?
C1A C6A C7A C9A -88.3(7) . . . . ?
C5A C6A C7A C29A -146.6(6) . . . . ?
C1A C6A C7A C29A 39.1(8) . . . . ?
C13A C8A C9A C10A -1.5(9) . . . . ?
C13A C8A C9A C7A 179.9(5) . . . . ?
C29A C7A C9A C8A -31.7(8) . . . . ?
C6A C7A C9A C8A 94.7(6) . . . . ?
C29A C7A C9A C10A 149.8(5) . . . . ?
C6A C7A C9A C10A -83.9(7) . . . . ?
Cu10 O4A C10A C11A 1.2(6) . . . . ?
Cu10 O4A C10A C9A -176.2(5) . . . . ?
C8A C9A C10A O4A 178.5(5) . . . . ?
C7A C9A C10A O4A -2.9(9) . . . . ?
C8A C9A C10A C11A 1.2(9) . . . . ?
C7A C9A C10A C11A 179.8(5) . . . . ?
Cu10 O5A C11A C10A -1.6(7) . . . . ?
Cu9 O5A C11A C10A -177.7(5) . . . . ?
Cu10 O5A C11A C12A 177.4(5) . . . . ?
Cu9 O5A C11A C12A 1.3(7) . . . . ?
O4A C10A C11A O5A 0.3(8) . . . . ?
C9A C10A C11A O5A 177.8(5) . . . . ?
O4A C10A C11A C12A -178.7(5) . . . . ?
C9A C10A C11A C12A -1.2(9) . . . . ?
Cu9 O6A C12A C11A -2.8(6) . . . . ?
Cu9 O6A C12A C13A 175.8(5) . . . . ?
O5A C11A C12A O6A 1.1(8) . . . . ?
C10A C11A C12A O6A 180.0(5) . . . . ?
O5A C11A C12A C13A -177.6(5) . . . . ?
C10A C11A C12A C13A 1.3(9) . . . . ?
O6A C12A C13A C8A 179.9(5) . . . . ?
C11A C12A C13A C8A -1.5(9) . . . . ?
O6A C12A C13A C14A 2.5(9) . . . . ?
C11A C12A C13A C14A -179.0(5) . . . . ?
C9A C8A C13A C12A 1.7(9) . . . . ?
C9A C8A C13A C14A 179.0(5) . . . . ?
C12A C13A C14A C16A 84.9(6) . . . . ?
C8A C13A C14A C16A -92.4(6) . . . . ?
C12A C13A C14A C36A -147.1(5) . . . . ?
C8A C13A C14A C36A 35.6(8) . . . . ?
C20A C15A C16A C17A 0.3(10) . . . . ?
C20A C15A C16A C14A -175.3(6) . . . . ?
C13A C14A C16A C15A 89.0(7) . . . . ?
C36A C14A C16A C15A -39.2(8) . . . . ?
C13A C14A C16A C17A -86.5(7) . . . . ?
C36A C14A C16A C17A 145.2(6) . . . . ?
Cu8 O7A C17A C18A 6.7(7) . . . . ?
Cu8 O7A C17A C16A -174.4(5) . . . . ?
C15A C16A C17A O7A -179.6(6) . . . . ?
C14A C16A C17A O7A -3.8(9) . . . . ?
C15A C16A C17A C18A -0.8(9) . . . . ?
C14A C16A C17A C18A 175.0(6) . . . . ?
Cu7 O8A C18A C19A 4.1(7) . . . . ?
Cu8 O8A C18A C19A 174.4(5) . . . . ?
Cu7 O8A C18A C17A -177.2(5) . . . . ?
Cu8 O8A C18A C17A -6.9(7) . . . . ?
O7A C17A C18A C19A 178.8(6) . . . . ?
C16A C17A C18A C19A -0.1(10) . . . . ?
O7A C17A C18A O8A 0.2(9) . . . . ?
C16A C17A C18A O8A -178.7(6) . . . . ?
O8A C18A C19A O9A -1.0(9) . . . . ?
C17A C18A C19A O9A -179.6(6) . . . . ?
O8A C18A C19A C20A -179.8(6) . . . . ?
C17A C18A C19A C20A 1.6(10) . . . . ?
Cu7 O9A C19A C18A -2.7(7) . . . . ?
Cu7 O9A C19A C20A 176.0(5) . . . . ?
C16A C15A C20A C19A 1.1(10) . . . . ?
C16A C15A C20A C21A 175.6(6) . . . . ?
C18A C19A C20A C15A -2.1(9) . . . . ?
O9A C19A C20A C15A 179.2(6) . . . . ?
C18A C19A C20A C21A -176.8(6) . . . . ?
O9A C19A C20A C21A 4.4(9) . . . . ?
C15A C20A C21A C23A -90.6(7) . . . . ?
C19A C20A C21A C23A 83.8(7) . . . . ?
C15A C20A C21A C43A 36.9(9) . . . . ?
C19A C20A C21A C43A -148.7(6) . . . . ?
C27A C22A C23A C24A -1.3(9) . . . . ?
C27A C22A C23A C21A -178.3(6) . . . . ?
C20A C21A C23A C24A -85.1(7) . . . . ?
C43A C21A C23A C24A 146.3(6) . . . . ?
C20A C21A C23A C22A 91.8(7) . . . . ?
C43A C21A C23A C22A -36.9(8) . . . . ?
Cu11 O10A C24A C23A -172.9(5) 2_666 . . . ?
Cu11 O10A C24A C25A 6.3(7) 2_666 . . . ?
C22A C23A C24A O10A 179.8(6) . . . . ?
C21A C23A C24A O10A -3.2(9) . . . . ?
C22A C23A C24A C25A 0.6(9) . . . . ?
C21A C23A C24A C25A 177.7(6) . . . . ?
Cu4 O11A C25A C26A 1.0(7) . . . . ?
Cu11 O11A C25A C26A 173.3(5) 2_666 . . . ?
Cu4 O11A C25A C24A -178.9(5) . . . . ?
Cu11 O11A C25A C24A -6.6(7) 2_666 . . . ?
O10A C24A C25A C26A -179.6(6) . . . . ?
C23A C24A C25A C26A -0.4(10) . . . . ?
O10A C24A C25A O11A 0.3(9) . . . . ?
C23A C24A C25A O11A 179.5(6) . . . . ?
O11A C25A C26A O12A 0.9(9) . . . . ?
C24A C25A C26A O12A -179.1(6) . . . . ?
O11A C25A C26A C27A -179.1(6) . . . . ?
C24A C25A C26A C27A 0.9(10) . . . . ?
Cu4 O12A C26A C25A -2.4(7) . . . . ?
Cu4 O12A C26A C27A 177.6(5) . . . . ?
C23A C22A C27A C26A 1.8(9) . . . . ?
C23A C22A C27A C28A 178.9(6) . . . . ?
C25A C26A C27A C22A -1.5(9) . . . . ?
O12A C26A C27A C22A 178.5(6) . . . . ?
C25A C26A C27A C28A -178.8(6) . . . . ?
O12A C26A C27A C28A 1.2(9) . . . . ?
C22A C27A C28A C50A 38.4(8) . . . . ?
C26A C27A C28A C50A -144.5(6) . . . . ?
C22A C27A C28A C2A -92.0(7) . . . . ?
C26A C27A C28A C2A 85.1(7) . . . . ?
C1A C2A C28A C50A -40.3(8) . . . . ?
C3A C2A C28A C50A 142.9(6) . . . . ?
C1A C2A C28A C27A 90.4(7) . . . . ?
C3A C2A C28A C27A -86.4(7) . . . . ?
C9A C7A C29A C30A -56.1(7) . . . . ?
C6A C7A C29A C30A 179.7(5) . . . . ?
C7A C29A C30A C31A -63.3(7) . . . . ?
C29A C30A C31A C32A -171.2(6) . . . . ?
C30A C31A C32A C33A -173.7(7) . . . . ?
C31A C32A C33A C34A 178.5(13) . . . . ?
C32A C33A C34A C35A -167(2) . . . . ?
C13A C14A C36A C37A 62.9(7) . . . . ?
C16A C14A C36A C37A -171.9(6) . . . . ?
C14A C36A C37A C38A -170.7(9) . . . . ?
C36A C37A C38A C39A -178.1(10) . . . . ?
C37A C38A C39A C40A -134.8(19) . . . . ?
C38A C39A C40A C41A -177(2) . . . . ?
C39A C40A C41A C42A -175(3) . . . . ?
C20A C21A C43A C44A 171.6(6) . . . . ?
C23A C21A C43A C44A -62.1(7) . . . . ?
C21A C43A C44A C45A 153.7(6) . . . . ?
C43A C44A C45A C46A -178.4(6) . . . . ?
C44A C45A C46A C47A 178.3(6) . . . . ?
C45A C46A C47A C48A -178.1(6) . . . . ?
C46A C47A C48A C49A 175.8(6) . . . . ?
C27A C28A C50A C51A 68.5(7) . . . . ?
C2A C28A C50A C51A -163.9(6) . . . . ?
C28A C50A C51A C52A 164.8(6) . . . . ?
C50A C51A C52A C53A -168.1(6) . . . . ?
C51A C52A C53A C54A 175.6(6) . . . . ?
C52A C53A C54A C55A -176.3(7) . . . . ?
C53A C54A C55A C56A -176.8(7) . . . . ?
C6B C1B C2B C3B -0.3(9) . . . . ?
C6B C1B C2B C28B -175.5(6) . . . . ?
Cu2 O1B C3B C4B 7.7(6) . . . . ?
Cu2 O1B C3B C2B -172.0(5) . . . . ?
C1B C2B C3B C4B 1.4(9) . . . . ?
C28B C2B C3B C4B 176.9(6) . . . . ?
C1B C2B C3B O1B -178.9(5) . . . . ?
C28B C2B C3B O1B -3.4(9) . . . . ?
O1B C3B C4B O2B -0.2(9) . . . . ?
C2B C3B C4B O2B 179.5(5) . . . . ?
O1B C3B C4B C5B 177.5(5) . . . . ?
C2B C3B C4B C5B -2.8(10) . . . . ?
Cu3 O2B C4B C3B 177.4(5) . . . . ?
Cu2 O2B C4B C3B -7.3(7) . . . . ?
Cu3 O2B C4B C5B -0.4(7) . . . . ?
Cu2 O2B C4B C5B 174.9(5) . . . . ?
Cu3 O3B C5B C4B -0.4(7) . . . . ?
Cu3 O3B C5B C6B 179.5(5) . . . . ?
C3B C4B C5B O3B -177.2(6) . . . . ?
O2B C4B C5B O3B 0.5(8) . . . . ?
C3B C4B C5B C6B 3.0(10) . . . . ?
O2B C4B C5B C6B -179.3(6) . . . . ?
O3B C5B C6B C1B 178.4(5) . . . . ?
C4B C5B C6B C1B -1.7(9) . . . . ?
O3B C5B C6B C7B 2.2(9) . . . . ?
C4B C5B C6B C7B -178.0(5) . . . . ?
C2B C1B C6B C5B 0.4(9) . . . . ?
C2B C1B C6B C7B 176.5(5) . . . . ?
C5B C6B C7B C9B 84.2(7) . . . . ?
C1B C6B C7B C9B -91.8(7) . . . . ?
C5B C6B C7B C29B -147.9(6) . . . . ?
C1B C6B C7B C29B 36.2(8) . . . . ?
C13B C8B C9B C10B -1.7(10) . . . . ?
C13B C8B C9B C7B -178.6(6) . . . . ?
C6B C7B C9B C8B 90.4(7) . . . . ?
C29B C7B C9B C8B -38.7(8) . . . . ?
C6B C7B C9B C10B -86.4(7) . . . . ?
C29B C7B C9B C10B 144.5(6) . . . . ?
Cu12 O4B C10B C11B 5.4(7) . . . . ?
Cu12 O4B C10B C9B -174.5(5) . . . . ?
C8B C9B C10B O4B -179.2(6) . . . . ?
C7B C9B C10B O4B -2.2(10) . . . . ?
C8B C9B C10B C11B 0.9(10) . . . . ?
C7B C9B C10B C11B 177.9(6) . . . . ?
Cu7 O5B C11B C10B -176.5(5) 2_666 . . . ?
Cu12 O5B C11B C10B -4.9(8) . . . . ?
Cu7 O5B C11B C12B 3.2(7) 2_666 . . . ?
Cu12 O5B C11B C12B 174.8(5) . . . . ?
O4B C10B C11B O5B -0.3(9) . . . . ?
C9B C10B C11B O5B 179.6(6) . . . . ?
O4B C10B C11B C12B -180.0(6) . . . . ?
C9B C10B C11B C12B -0.1(10) . . . . ?
Cu7 O6B C12B C11B -3.9(7) 2_666 . . . ?
Cu7 O6B C12B C13B 176.3(5) 2_666 . . . ?
O5B C11B C12B O6B 0.5(9) . . . . ?
C10B C11B C12B O6B -179.8(6) . . . . ?
O5B C11B C12B C13B -179.8(6) . . . . ?
C10B C11B C12B C13B -0.1(10) . . . . ?
C9B C8B C13B C12B 1.6(10) . . . . ?
C9B C8B C13B C14B 178.4(6) . . . . ?
O6B C12B C13B C8B 179.1(6) . . . . ?
C11B C12B C13B C8B -0.6(10) . . . . ?
O6B C12B C13B C14B 2.3(10) . . . . ?
C11B C12B C13B C14B -177.5(6) . . . . ?
C8B C13B C14B C16B -90.0(7) . . . . ?
C12B C13B C14B C16B 86.7(7) . . . . ?
C8B C13B C14B C36B 37.0(8) . . . . ?
C12B C13B C14B C36B -146.3(6) . . . . ?
C20B C15B C16B C17B -2.7(9) . . . . ?
C20B C15B C16B C14B -177.6(6) . . . . ?
C13B C14B C16B C17B -84.3(7) . . . . ?
C36B C14B C16B C17B 147.8(6) . . . . ?
C13B C14B C16B C15B 90.6(7) . . . . ?
C36B C14B C16B C15B -37.3(8) . . . . ?
Cu11 O7B C17B C18B 6.1(7) . . . . ?
Cu11 O7B C17B C16B -172.8(5) . . . . ?
C15B C16B C17B O7B -179.0(6) . . . . ?
C14B C16B C17B O7B -3.9(10) . . . . ?
C15B C16B C17B C18B 2.2(9) . . . . ?
C14B C16B C17B C18B 177.3(6) . . . . ?
Cu5 O8B C18B C19B 5.6(7) 2_666 . . . ?
Cu11 O8B C18B C19B 173.7(5) . . . . ?
Cu5 O8B C18B C17B -174.7(5) 2_666 . . . ?
Cu11 O8B C18B C17B -6.5(7) . . . . ?
O7B C17B C18B O8B 0.4(9) . . . . ?
C16B C17B C18B O8B 179.3(6) . . . . ?
O7B C17B C18B C19B -179.9(6) . . . . ?
C16B C17B C18B C19B -1.0(10) . . . . ?
Cu5 O9B C19B C18B -3.9(7) 2_666 . . . ?
Cu5 O9B C19B C20B 175.0(5) 2_666 . . . ?
O8B C18B C19B O9B -1.1(9) . . . . ?
C17B C18B C19B O9B 179.2(6) . . . . ?
O8B C18B C19B C20B 179.9(6) . . . . ?
C17B C18B C19B C20B 0.1(10) . . . . ?
O9B C19B C20B C15B -179.5(6) . . . . ?
C18B C19B C20B C15B -0.6(9) . . . . ?
O9B C19B C20B C21B 4.8(9) . . . . ?
C18B C19B C20B C21B -176.2(6) . . . . ?
C16B C15B C20B C19B 1.9(9) . . . . ?
C16B C15B C20B C21B 177.4(6) . . . . ?
C19B C20B C21B C23B 84.7(7) . . . . ?
C15B C20B C21B C23B -90.8(7) . . . . ?
C19B C20B C21B C43B -147.0(6) . . . . ?
C15B C20B C21B C43B 37.5(8) . . . . ?
C27B C22B C23B C24B -1.3(9) . . . . ?
C27B C22B C23B C21B -177.7(5) . . . . ?
C20B C21B C23B C22B 91.8(7) . . . . ?
C43B C21B C23B C22B -36.5(8) . . . . ?
C20B C21B C23B C24B -84.5(7) . . . . ?
C43B C21B C23B C24B 147.3(5) . . . . ?
Cu6 O10B C24B C25B 0.7(6) 2_666 . . . ?
Cu6 O10B C24B C23B -178.8(5) 2_666 . . . ?
C22B C23B C24B O10B -178.5(5) . . . . ?
C21B C23B C24B O10B -2.0(9) . . . . ?
C22B C23B C24B C25B 2.1(9) . . . . ?
C21B C23B C24B C25B 178.6(5) . . . . ?
Cu10 O11B C25B C24B 175.7(5) . . . . ?
Cu6 O11B C25B C24B 1.2(7) 2_666 . . . ?
Cu10 O11B C25B C26B -3.5(7) . . . . ?
Cu6 O11B C25B C26B -177.9(5) 2_666 . . . ?
O10B C24B C25B O11B -1.3(8) . . . . ?
C23B C24B C25B O11B 178.1(5) . . . . ?
O10B C24B C25B C26B 177.8(5) . . . . ?
C23B C24B C25B C26B -2.7(9) . . . . ?
Cu10 O12B C26B C27B -178.7(5) . . . . ?
Cu10 O12B C26B C25B 1.7(6) . . . . ?
O11B C25B C26B O12B 1.2(8) . . . . ?
C24B C25B C26B O12B -178.0(5) . . . . ?
O11B C25B C26B C27B -178.4(6) . . . . ?
C24B C25B C26B C27B 2.5(9) . . . . ?
C23B C22B C27B C26B 1.1(9) . . . . ?
C23B C22B C27B C28B 178.0(6) . . . . ?
O12B C26B C27B C22B 178.9(5) . . . . ?
C25B C26B C27B C22B -1.6(9) . . . . ?
O12B C26B C27B C28B 1.8(9) . . . . ?
C25B C26B C27B C28B -178.6(5) . . . . ?
C1B C2B C28B C27B 89.7(7) . . . . ?
C3B C2B C28B C27B -85.5(7) . . . . ?
C1B C2B C28B C50B -37.0(8) . . . . ?
C3B C2B C28B C50B 147.9(6) . . . . ?
C22B C27B C28B C2B -90.0(7) . . . . ?
C26B C27B C28B C2B 86.8(7) . . . . ?
C22B C27B C28B C50B 37.7(8) . . . . ?
C26B C27B C28B C50B -145.6(6) . . . . ?
C6B C7B C29B C30B 171.4(6) . . . . ?
C9B C7B C29B C30B -61.6(7) . . . . ?
C7B C29B C30B C31B -178.6(6) . . . . ?
C29B C30B C31B C32B -174.7(8) . . . . ?
C30B C31B C32B C33B -179.0(8) . . . . ?
C31B C32B C33B C34B 82.6(16) . . . . ?
C32B C33B C34B C35B 161.6(19) . . . . ?
C13B C14B C36B C37B 65.0(7) . . . . ?
C16B C14B C36B C37B -170.2(5) . . . . ?
C14B C36B C37B C38B 176.8(6) . . . . ?
C36B C37B C38B C39B -174.3(7) . . . . ?
C37B C38B C39B C40B 166.0(12) . . . . ?
C38B C39B C40B C41B 164.9(14) . . . . ?
C39B C40B C41B C42B 59(3) . . . . ?
C23B C21B C43B C44B -66.9(7) . . . . ?
C20B C21B C43B C44B 166.8(6) . . . . ?
C21B C43B C44B C45B -168.1(7) . . . . ?
C43B C44B C45B C46B 164.6(13) . . . . ?
C44B C45B C46B C47B -178.1(14) . . . . ?
C45B C46B C47B C48B 50(2) . . . . ?
C46B C47B C48B C49B 83(3) . . . . ?
C2B C28B C50B C51B -171.7(6) . . . . ?
C27B C28B C50B C51B 63.6(7) . . . . ?
C28B C50B C51B C52B -162.6(6) . . . . ?
C50B C51B C52B C53B 178.3(8) . . . . ?
C51B C52B C53B C54B -167.3(10) . . . . ?
C52B C53B C54B C55B 175.2(12) . . . . ?
C53B C54B C55B C56B 77(2) . . . . ?
C6C C1C C2C C3C -2.4(9) . . . . ?
C6C C1C C2C C28C -178.6(5) . . . . ?
Cu3 O1C C3C C4C 0.3(7) . . . . ?
Cu3 O1C C3C C2C -178.6(5) . . . . ?
C1C C2C C3C C4C 2.4(9) . . . . ?
C28C C2C C3C C4C 178.8(6) . . . . ?
C1C C2C C3C O1C -178.7(6) . . . . ?
C28C C2C C3C O1C -2.3(9) . . . . ?
Cu1 O2C C4C C5C 2.7(7) . . . . ?
Cu3 O2C C4C C5C -179.1(5) . . . . ?
Cu1 O2C C4C C3C -177.7(5) . . . . ?
Cu3 O2C C4C C3C 0.5(7) . . . . ?
O1C C3C C4C O2C -0.6(9) . . . . ?
C2C C3C C4C O2C 178.4(6) . . . . ?
O1C C3C C4C C5C 179.0(6) . . . . ?
C2C C3C C4C C5C -2.0(10) . . . . ?
Cu1 O3C C5C C4C -2.9(7) . . . . ?
Cu1 O3C C5C C6C 176.3(5) . . . . ?
O2C C4C C5C O3C 0.1(9) . . . . ?
C3C C4C C5C O3C -179.5(5) . . . . ?
O2C C4C C5C C6C -179.1(6) . . . . ?
C3C C4C C5C C6C 1.3(10) . . . . ?
C2C C1C C6C C5C 1.7(9) . . . . ?
C2C C1C C6C C7C 177.0(6) . . . . ?
O3C C5C C6C C1C 179.8(6) . . . . ?
C4C C5C C6C C1C -1.1(9) . . . . ?
O3C C5C C6C C7C 4.3(9) . . . . ?
C4C C5C C6C C7C -176.6(6) . . . . ?
C1C C6C C7C C9C -90.5(7) . . . . ?
C5C C6C C7C C9C 84.8(7) . . . . ?
C1C C6C C7C C29C 39.2(8) . . . . ?
C5C C6C C7C C29C -145.6(6) . . . . ?
C13C C8C C9C C10C -2.6(9) . . . . ?
C13C C8C C9C C7C -178.8(6) . . . . ?
C29C C7C C9C C10C 147.4(6) . . . . ?
C6C C7C C9C C10C -84.9(7) . . . . ?
C29C C7C C9C C8C -36.5(8) . . . . ?
C6C C7C C9C C8C 91.3(7) . . . . ?
Cu4 O4C C10C C9C -178.4(5) . . . . ?
Cu4 O4C C10C C11C 1.7(7) . . . . ?
C8C C9C C10C O4C -177.8(6) . . . . ?
C7C C9C C10C O4C -1.5(9) . . . . ?
C8C C9C C10C C11C 2.1(9) . . . . ?
C7C C9C C10C C11C 178.5(6) . . . . ?
Cu4 O5C C11C C12C -179.9(5) . . . . ?
Cu5 O5C C11C C12C 5.0(7) . . . . ?
Cu4 O5C C11C C10C -0.2(7) . . . . ?
Cu5 O5C C11C C10C -175.3(5) . . . . ?
O4C C10C C11C O5C -1.0(9) . . . . ?
C9C C10C C11C O5C 179.0(6) . . . . ?
O4C C10C C11C C12C 178.7(6) . . . . ?
C9C C10C C11C C12C -1.2(10) . . . . ?
Cu5 O6C C12C C11C -4.2(7) . . . . ?
Cu5 O6C C12C C13C 174.8(5) . . . . ?
O5C C11C C12C O6C -0.7(9) . . . . ?
C10C C11C C12C O6C 179.6(6) . . . . ?
O5C C11C C12C C13C -179.7(6) . . . . ?
C10C C11C C12C C13C 0.6(10) . . . . ?
O6C C12C C13C C8C -179.8(6) . . . . ?
C11C C12C C13C C8C -0.9(9) . . . . ?
O6C C12C C13C C14C 3.6(9) . . . . ?
C11C C12C C13C C14C -177.5(6) . . . . ?
C9C C8C C13C C12C 1.9(9) . . . . ?
C9C C8C C13C C14C 178.4(5) . . . . ?
C12C C13C C14C C16C 85.6(7) . . . . ?
C8C C13C C14C C16C -90.8(7) . . . . ?
C12C C13C C14C C36C -146.4(6) . . . . ?
C8C C13C C14C C36C 37.2(8) . . . . ?
C20C C15C C16C C17C 0.5(9) . . . . ?
C20C C15C C16C C14C -175.9(5) . . . . ?
C36C C14C C16C C15C -34.9(8) . . . . ?
C13C C14C C16C C15C 91.7(7) . . . . ?
C36C C14C C16C C17C 148.7(6) . . . . ?
C13C C14C C16C C17C -84.6(7) . . . . ?
Cu6 O7C C17C C18C 0.5(6) . . . . ?
Cu6 O7C C17C C16C -179.8(5) . . . . ?
C15C C16C C17C C18C 0.0(9) . . . . ?
C14C C16C C17C C18C 176.5(5) . . . . ?
C15C C16C C17C O7C -179.7(5) . . . . ?
C14C C16C C17C O7C -3.2(9) . . . . ?
O7C C17C C18C O8C -0.8(8) . . . . ?
C16C C17C C18C O8C 179.5(5) . . . . ?
O7C C17C C18C C19C 178.8(5) . . . . ?
C16C C17C C18C C19C -0.9(9) . . . . ?
Cu9 O8C C18C C17C 178.1(4) 2_666 . . . ?
Cu6 O8C C18C C17C 0.6(7) . . . . ?
Cu9 O8C C18C C19C -1.5(7) 2_666 . . . ?
Cu6 O8C C18C C19C -178.9(5) . . . . ?
C17C C18C C19C O9C -179.4(5) . . . . ?
O8C C18C C19C O9C 0.2(8) . . . . ?
C17C C18C C19C C20C 1.4(9) . . . . ?
O8C C18C C19C C20C -179.0(5) . . . . ?
Cu9 O9C C19C C18C 1.2(6) 2_666 . . . ?
Cu9 O9C C19C C20C -179.6(5) 2_666 . . . ?
C18C C19C C20C C15C -0.9(9) . . . . ?
O9C C19C C20C C15C 180.0(5) . . . . ?
C18C C19C C20C C21C -177.8(5) . . . . ?
O9C C19C C20C C21C 3.1(9) . . . . ?
C16C C15C C20C C19C 0.0(9) . . . . ?
C16C C15C C20C C21C 176.8(5) . . . . ?
C19C C20C C21C C23C 83.9(7) . . . . ?
C15C C20C C21C C23C -92.8(6) . . . . ?
C19C C20C C21C C43C -148.9(5) . . . . ?
C15C C20C C21C C43C 34.4(8) . . . . ?
C27C C22C C23C C24C -0.5(10) . . . . ?
C27C C22C C23C C21C -177.7(6) . . . . ?
C20C C21C C23C C24C -86.0(7) . . . . ?
C43C C21C C23C C24C 145.8(6) . . . . ?
C20C C21C C23C C22C 91.1(7) . . . . ?
C43C C21C C23C C22C -37.0(9) . . . . ?
Cu8 O10C C24C C25C 7.8(7) 2_666 . . . ?
Cu8 O10C C24C C23C -173.4(5) 2_666 . . . ?
C22C C23C C24C O10C -179.5(6) . . . . ?
C21C C23C C24C O10C -2.2(9) . . . . ?
C22C C23C C24C C25C -0.7(9) . . . . ?
C21C C23C C24C C25C 176.6(6) . . . . ?
Cu12 O11C C25C C26C 5.0(7) . . . . ?
Cu8 O11C C25C C26C 172.4(5) 2_666 . . . ?
Cu12 O11C C25C C24C -175.0(5) . . . . ?
Cu8 O11C C25C C24C -7.6(7) 2_666 . . . ?
O10C C24C C25C O11C -0.1(9) . . . . ?
C23C C24C C25C O11C -179.0(6) . . . . ?
O10C C24C C25C C26C 179.9(6) . . . . ?
C23C C24C C25C C26C 1.1(10) . . . . ?
O11C C25C C26C O12C -0.3(9) . . . . ?
C24C C25C C26C O12C 179.6(6) . . . . ?
O11C C25C C26C C27C 179.9(6) . . . . ?
C24C C25C C26C C27C -0.1(10) . . . . ?
Cu12 O12C C26C C25C -4.5(7) . . . . ?
Cu12 O12C C26C C27C 175.3(5) . . . . ?
C25C C26C C27C C22C -1.0(10) . . . . ?
O12C C26C C27C C22C 179.2(6) . . . . ?
C25C C26C C27C C28C -177.5(6) . . . . ?
O12C C26C C27C C28C 2.7(10) . . . . ?
C23C C22C C27C C26C 1.3(10) . . . . ?
C23C C22C C27C C28C 177.7(6) . . . . ?
C1C C2C C28C C27C 91.3(7) . . . . ?
C3C C2C C28C C27C -84.8(7) . . . . ?
C1C C2C C28C C50C -36.5(8) . . . . ?
C3C C2C C28C C50C 147.3(6) . . . . ?
C26C C27C C28C C2C 85.1(7) . . . . ?
C22C C27C C28C C2C -91.2(7) . . . . ?
C26C C27C C28C C50C -146.0(6) . . . . ?
C22C C27C C28C C50C 37.7(9) . . . . ?
C9C C7C C29C C30C -54.7(9) . . . . ?
C6C C7C C29C C30C 179.1(7) . . . . ?
C7C C29C C30C C31C -66.7(17) . . . . ?
C29C C30C C31C C32C 175.4(15) . . . . ?
C30C C31C C32C C33C 175(2) . . . . ?
C31C C32C C33C C34C -177.8(19) . . . . ?
C32C C33C C34C C35C -73(3) . . . . ?
C16C C14C C36C C37C -170.7(5) . . . . ?
C13C C14C C36C C37C 64.2(7) . . . . ?
C14C C36C C37C C38C -154.7(6) . . . . ?
C36C C37C C38C C39C 176.3(6) . . . . ?
C37C C38C C39C C40C -170.6(6) . . . . ?
C38C C39C C40C C41C 176.8(7) . . . . ?
C39C C40C C41C C42C -174.4(7) . . . . ?
C23C C21C C43C C44C -173.2(6) . . . . ?
C20C C21C C43C C44C 61.6(8) . . . . ?
C21C C43C C44C C45C 178.0(6) . . . . ?
C43C C44C C45C C46C -51.9(11) . . . . ?
C44C C45C C46C C47C -62.2(13) . . . . ?
C45C C46C C47C C48C 179.4(15) . . . . ?
C46C C47C C48C C49C 174.4(18) . . . . ?
C2C C28C C50C C51C -57.2(9) . . . . ?
C27C C28C C50C C51C 177.0(7) . . . . ?
C28C C50C C51C C52C -177.5(12) . . . . ?
C50C C51C C52C C53C -165.4(10) . . . . ?
C51C C52C C53C C54C 80(2) . . . . ?
C52C C53C C54C C55C 170(2) . . . . ?
C53C C54C C55C C56C -164(3) . . . . ?
Cu2 O13S C21S C22S -165.4(9) . . . . ?
Cu2 O13S C21S C20S 13(2) . . . . ?

_refine_diff_density_max         1.920
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.161

_shelxl_version_number           2013-4

_diffrn_standards_decay_%        0.0
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2


_database_code_depnum_ccdc_archive 'CCDC 973458'
