#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/18/7011866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7011866
loop_
_publ_author_name
'Fuhr, Olaf'
'Meredith, Anthony'
'Fenske, Dieter'
_publ_section_title
;
 New copper selenium clusters with a sulfur functionalised ligand shell
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4091
_journal_paper_doi               10.1039/b205057a
_journal_year                    2002
_chemical_formula_sum            'C204 H219 Cu15 O6 P6 S18 Se12'
_chemical_formula_weight         5430.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.03(3)
_cell_angle_beta                 92.57(3)
_cell_angle_gamma                109.88(3)
_cell_formula_units_Z            2
_cell_length_a                   18.588(4)
_cell_length_b                   19.035(4)
_cell_length_c                   32.454(7)
_cell_measurement_temperature    193(2)
_cell_volume                     10566(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.558
_diffrn_measured_fraction_theta_max 0.558
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32616
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    3.818
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          '0.3 mm'
_exptl_crystal_size_mid          '0.3 mm'
_exptl_crystal_size_min          '0.2 mm'
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.802
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2162
_refine_ls_number_reflns         29174
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.215
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1566P)²+22.5337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2260
_reflns_number_gt                23102
_reflns_number_total             29174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205057a.txt
_cod_data_source_block           1
_cod_original_cell_volume        10566(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.89558(6) -0.79108(7) 0.17531(4) 0.0381(3) Uani 1 1 d . . .
Cu2 Cu 1.97704(6) -0.60587(7) 0.27885(4) 0.0368(3) Uani 1 1 d . . .
Cu3 Cu 1.71413(7) -0.56374(7) 0.23045(4) 0.0392(3) Uani 1 1 d . . .
Cu4 Cu 1.74690(7) -0.94067(7) 0.29078(4) 0.0415(3) Uani 1 1 d . . .
Cu5 Cu 1.63032(6) -0.65117(7) 0.33237(4) 0.0361(3) Uani 1 1 d . . .
Cu6 Cu 1.55037(6) -0.92762(7) 0.22714(4) 0.0414(3) Uani 1 1 d . . .
Cu7 Cu 1.83391(7) -0.72586(7) 0.24283(4) 0.0396(3) Uani 1 1 d . . .
Cu8 Cu 1.71131(6) -0.68367(7) 0.26772(4) 0.0386(3) Uani 1 1 d . . .
Cu9 Cu 1.69723(6) -0.84203(7) 0.25853(4) 0.0378(3) Uani 1 1 d . . .
Cu10 Cu 1.82692(6) -0.79448(6) 0.31247(4) 0.0351(3) Uani 1 1 d . . .
Cu11 Cu 1.74144(6) -0.68141(7) 0.18864(4) 0.0353(3) Uani 1 1 d . . .
Cu12 Cu 1.71254(6) -0.74511(6) 0.33519(4) 0.0349(3) Uani 1 1 d . . .
Cu13 Cu 1.74551(6) -0.82333(7) 0.17752(4) 0.0361(3) Uani 1 1 d . . .
Cu14 Cu 1.61938(6) -0.79684(7) 0.20250(4) 0.0363(3) Uani 1 1 d . . .
Cu15 Cu 1.84812(6) -0.64617(6) 0.31967(3) 0.0330(2) Uani 1 1 d . . .
Se1 Se 2.00125(5) -0.69444(5) 0.22262(3) 0.0363(2) Uani 1 1 d . . .
Se2 Se 1.61598(5) -1.00140(6) 0.25600(4) 0.0445(3) Uani 1 1 d . . .
Se3 Se 1.65856(6) -0.54527(6) 0.29590(3) 0.0422(2) Uani 1 1 d . . .
Se4 Se 1.73106(5) -0.85661(5) 0.35491(3) 0.0370(2) Uani 1 1 d . . .
Se5 Se 1.61315(5) -0.67899(6) 0.18500(3) 0.0385(2) Uani 1 1 d . . .
Se6 Se 1.83231(5) -0.60171(5) 0.25290(3) 0.03170(19) Uani 1 1 d . . .
Se7 Se 1.95112(5) -0.69287(5) 0.32997(3) 0.0339(2) Uani 1 1 d . . .
Se8 Se 1.81789(5) -0.72697(5) 0.14091(3) 0.0344(2) Uani 1 1 d . . .
Se9 Se 1.61895(5) -0.91730(5) 0.16202(3) 0.0370(2) Uani 1 1 d . . .
Se10 Se 1.76575(5) -0.61052(5) 0.36719(3) 0.0335(2) Uani 1 1 d . . .
Se11 Se 1.60270(4) -0.78609(5) 0.27887(3) 0.03227(19) Uani 1 1 d . . .
Se12 Se 1.81484(5) -0.85550(5) 0.23577(3) 0.0330(2) Uani 1 1 d . . .
P1 P 1.92378(15) -0.88126(16) 0.13157(9) 0.0411(6) Uani 1 1 d . . .
P2 P 2.05322(13) -0.48370(14) 0.30388(8) 0.0361(5) Uani 1 1 d . . .
P3 P 1.76807(15) -0.45999(14) 0.20324(8) 0.0393(6) Uani 1 1 d . . .
P4 P 1.81593(15) -1.01456(14) 0.29752(9) 0.0417(6) Uani 1 1 d . . .
P5 P 1.53790(12) -0.66644(13) 0.37570(7) 0.0327(5) Uani 1 1 d . . .
P6 P 1.42141(13) -0.97370(14) 0.21603(9) 0.0390(6) Uani 1 1 d . . .
S1 S 2.1111(3) -0.7205(3) -0.00778(16) 0.0887(16) Uani 1 1 d . . .
S2 S 2.11692(19) -1.0435(2) 0.22272(15) 0.0683(11) Uani 1 1 d . . .
S3 S 1.6367(3) -1.1562(3) 0.0247(3) 0.117(3) Uani 1 1 d . . .
S4 S 2.1178(2) -0.2697(3) 0.16853(15) 0.0904(16) Uani 1 1 d . . .
S5 S 1.9248(2) -0.2990(2) 0.44877(12) 0.0625(10) Uani 1 1 d . . .
S6 S 2.37844(18) -0.4563(2) 0.39381(12) 0.0603(9) Uani 1 1 d . . .
S7 S 1.5266(4) -0.2985(4) 0.1737(2) 0.105(2) Uani 1 1 d . . .
S8 S 1.9243(2) -0.5191(2) 0.03482(11) 0.0661(10) Uani 1 1 d . . .
S9 S 2.0185(3) -0.1650(3) 0.32083(18) 0.0943(17) Uani 1 1 d . . .
S10 S 1.8639(4) -1.2007(4) 0.1234(2) 0.0945(17) Uani 1 1 d . . .
S11 S 2.1394(3) -0.8213(4) 0.4074(3) 0.104(2) Uani 1 1 d . . .
S12 S 1.6189(4) -1.2788(3) 0.38719(17) 0.113(2) Uani 1 1 d . . .
S13 S 1.4890(2) -0.9203(3) 0.48771(19) 0.109(2) Uani 1 1 d . . .
S14 S 1.6546(2) -0.35521(18) 0.51363(11) 0.0565(8) Uani 1 1 d . . .
S15 S 1.20614(17) -0.7312(2) 0.28031(11) 0.0561(8) Uani 1 1 d . . .
S16 S 1.2978(3) -1.2978(2) 0.08904(14) 0.0740(11) Uani 1 1 d . . .
S17 S 1.2598(3) -1.0200(3) 0.38403(15) 0.0953(17) Uani 1 1 d . . .
S18 S 1.2743(3) -0.7708(3) 0.12795(16) 0.0867(16) Uani 1 1 d . . .
C1 C 1.9799(6) -0.8409(7) 0.0907(4) 0.048(3) Uani 1 1 d . . .
C2 C 2.0480(8) -0.8494(11) 0.0808(4) 0.066(4) Uani 1 1 d . . .
H2 H 2.0692 -0.8782 0.0955 0.079 Uiso 1 1 calc R . .
C3 C 2.0858(10) -0.8156(13) 0.0492(6) 0.085(6) Uani 1 1 d . . .
H3 H 2.1296 -0.8267 0.0407 0.102 Uiso 1 1 calc R . .
C4 C 2.0637(8) -0.7690(9) 0.0307(4) 0.062(4) Uani 1 1 d . . .
C5 C 1.9944(9) -0.7581(10) 0.0404(5) 0.072(5) Uani 1 1 d . . .
H5 H 1.9764 -0.7256 0.0271 0.086 Uiso 1 1 calc R . .
C6 C 1.9525(8) -0.7959(8) 0.0697(4) 0.059(4) Uani 1 1 d . . .
H6 H 1.9047 -0.7907 0.0754 0.071 Uiso 1 1 calc R . .
C7 C 2.1910(14) -0.756(2) -0.0122(10) 0.125(11) Uani 1 1 d . . .
H7A H 2.2112 -0.7572 0.0159 0.187 Uiso 1 1 calc R . .
H7B H 2.2318 -0.7214 -0.0250 0.187 Uiso 1 1 calc R . .
H7C H 2.1729 -0.8069 -0.0298 0.187 Uiso 1 1 calc R . .
C8 C 1.9816(6) -0.9254(7) 0.1577(4) 0.044(3) Uani 1 1 d . . .
C9 C 2.0151(8) -0.8941(8) 0.1976(4) 0.054(3) Uani 1 1 d . . .
H9 H 2.0083 -0.8491 0.2118 0.065 Uiso 1 1 calc R . .
C10 C 2.0601(8) -0.9265(9) 0.2187(5) 0.064(4) Uani 1 1 d . . .
H10 H 2.0852 -0.9026 0.2462 0.077 Uiso 1 1 calc R . .
C11 C 2.0670(7) -0.9939(7) 0.1984(5) 0.059(4) Uani 1 1 d . . .
C12 C 2.0327(9) -1.0285(8) 0.1561(5) 0.063(4) Uani 1 1 d . . .
H12 H 2.0382 -1.0741 0.1419 0.076 Uiso 1 1 calc R . .
C13 C 1.9920(10) -0.9934(9) 0.1371(5) 0.066(4) Uani 1 1 d . . .
H13 H 1.9694 -1.0151 0.1089 0.080 Uiso 1 1 calc R . .
C14 C 2.1408(9) -0.9914(10) 0.2767(6) 0.072(5) Uani 1 1 d . . .
H14A H 2.1827 -0.9426 0.2781 0.109 Uiso 1 1 calc R . .
H14B H 2.1571 -1.0214 0.2943 0.109 Uiso 1 1 calc R . .
H14C H 2.0955 -0.9818 0.2869 0.109 Uiso 1 1 calc R . .
C15 C 1.8429(6) -0.9630(7) 0.1000(4) 0.049(3) Uani 1 1 d . . .
C16 C 1.7737(6) -0.9864(7) 0.1173(4) 0.045(2) Uani 1 1 d . . .
H16 H 1.7691 -0.9614 0.1446 0.054 Uiso 1 1 calc R . .
C17 C 1.7112(6) -1.0464(8) 0.0945(5) 0.057(4) Uani 1 1 d . . .
H17 H 1.6645 -1.0639 0.1068 0.068 Uiso 1 1 calc R . .
C18 C 1.7162(8) -1.0814(9) 0.0539(6) 0.066(4) Uani 1 1 d . . .
C19 C 1.7841(10) -1.0561(10) 0.0367(6) 0.070(4) Uani 1 1 d . . .
H19 H 1.7883 -1.0799 0.0090 0.084 Uiso 1 1 calc R . .
C20 C 1.8465(9) -0.9966(11) 0.0591(5) 0.071(5) Uani 1 1 d . . .
H20 H 1.8924 -0.9784 0.0464 0.085 Uiso 1 1 calc R . .
C21 C 1.565(5) -1.150(7) 0.060(4) 0.33(3) Uiso 1 1 d . . .
H21A H 1.5609 -1.1862 0.0786 0.495 Uiso 1 1 calc R . .
H21B H 1.5155 -1.1633 0.0432 0.495 Uiso 1 1 calc R . .
H21C H 1.5809 -1.0983 0.0764 0.495 Uiso 1 1 calc R . .
C22 C 2.0752(5) -0.4222(6) 0.2646(3) 0.041(2) Uani 1 1 d . . .
C23 C 2.1141(7) -0.3433(8) 0.2773(5) 0.062(4) Uani 1 1 d . . .
H23 H 2.1317 -0.3205 0.3060 0.074 Uiso 1 1 calc R . .
C24 C 2.1262(7) -0.2985(8) 0.2460(5) 0.065(4) Uani 1 1 d . . .
H24 H 2.1504 -0.2447 0.2537 0.078 Uiso 1 1 calc R . .
C25 C 2.1019(7) -0.3347(8) 0.2028(5) 0.061(4) Uani 1 1 d . . .
C26 C 2.0649(6) -0.4100(7) 0.1921(4) 0.049(3) Uani 1 1 d . . .
H26 H 2.0481 -0.4334 0.1633 0.059 Uiso 1 1 calc R . .
C27 C 2.0505(6) -0.4555(7) 0.2232(4) 0.049(3) Uani 1 1 d . . .
H27 H 2.0238 -0.5090 0.2153 0.059 Uiso 1 1 calc R . .
C28 C 2.0867(11) -0.3337(14) 0.1177(6) 0.095(7) Uani 1 1 d . . .
H28A H 2.1109 -0.3723 0.1157 0.143 Uiso 1 1 calc R . .
H28B H 2.1018 -0.3046 0.0954 0.143 Uiso 1 1 calc R . .
H28C H 2.0306 -0.3587 0.1145 0.143 Uiso 1 1 calc R . .
C29 C 2.0199(5) -0.4288(6) 0.3458(3) 0.041(2) Uani 1 1 d . . .
C30 C 2.0681(6) -0.3708(6) 0.3786(4) 0.044(2) Uani 1 1 d . . .
H30 H 2.1224 -0.3571 0.3792 0.053 Uiso 1 1 calc R . .
C31 C 2.0379(7) -0.3333(7) 0.4099(4) 0.047(3) Uani 1 1 d . . .
H31 H 2.0711 -0.2959 0.4324 0.057 Uiso 1 1 calc R . .
C32 C 1.9575(6) -0.3513(6) 0.4079(3) 0.044(2) Uani 1 1 d . . .
C33 C 1.9100(7) -0.4075(6) 0.3760(4) 0.050(3) Uani 1 1 d . . .
H33 H 1.8558 -0.4207 0.3750 0.060 Uiso 1 1 calc R . .
C34 C 1.9409(6) -0.4450(6) 0.3451(4) 0.043(2) Uani 1 1 d . . .
H34 H 1.9073 -0.4828 0.3228 0.051 Uiso 1 1 calc R . .
C35 C 1.8205(11) -0.3465(12) 0.4384(7) 0.094(7) Uani 1 1 d . . .
H35A H 1.8019 -0.3350 0.4126 0.141 Uiso 1 1 calc R . .
H35B H 1.7961 -0.3284 0.4620 0.141 Uiso 1 1 calc R . .
H35C H 1.8075 -0.4018 0.4350 0.141 Uiso 1 1 calc R . .
C36 C 2.1474(5) -0.4755(6) 0.3274(3) 0.041(2) Uani 1 1 d . . .
C37 C 2.1552(6) -0.4931(6) 0.3669(4) 0.046(3) Uani 1 1 d . . .
H37 H 2.1107 -0.5089 0.3812 0.055 Uiso 1 1 calc R . .
C38 C 2.2244(6) -0.4884(7) 0.3860(3) 0.044(2) Uani 1 1 d . . .
H38 H 2.2275 -0.4994 0.4133 0.052 Uiso 1 1 calc R . .
C39 C 2.2918(6) -0.4670(7) 0.3647(4) 0.049(3) Uani 1 1 d . . .
C40 C 2.2834(6) -0.4531(8) 0.3238(4) 0.050(3) Uani 1 1 d . . .
H40 H 2.3270 -0.4407 0.3086 0.059 Uiso 1 1 calc R . .
C41 C 2.2144(5) -0.4569(7) 0.3056(3) 0.044(2) Uani 1 1 d . . .
H41 H 2.2108 -0.4471 0.2780 0.053 Uiso 1 1 calc R . .
C42 C 2.4435(9) -0.4527(13) 0.3532(7) 0.085(7) Uani 1 1 d . . .
H42A H 2.4239 -0.5003 0.3322 0.128 Uiso 1 1 calc R . .
H42B H 2.4947 -0.4460 0.3661 0.128 Uiso 1 1 calc R . .
H42C H 2.4468 -0.4097 0.3396 0.128 Uiso 1 1 calc R . .
C43 C 1.7012(6) -0.4124(6) 0.1920(3) 0.046(3) Uani 1 1 d . . .
C44 C 1.7245(8) -0.3325(7) 0.1994(5) 0.062(4) Uani 1 1 d . . .
H44 H 1.7764 -0.3020 0.2096 0.075 Uiso 1 1 calc R . .
C45 C 1.6717(11) -0.2979(10) 0.1920(7) 0.081(6) Uani 1 1 d . . .
H45 H 1.6885 -0.2439 0.1958 0.098 Uiso 1 1 calc R . .
C46 C 1.5983(9) -0.3393(10) 0.1796(5) 0.070(5) Uani 1 1 d . . .
C47 C 1.5743(8) -0.4189(11) 0.1737(6) 0.081(6) Uani 1 1 d . . .
H47 H 1.5214 -0.4488 0.1657 0.097 Uiso 1 1 calc R . .
C48 C 1.6261(8) -0.4541(9) 0.1791(5) 0.069(5) Uani 1 1 d . . .
H48 H 1.6092 -0.5083 0.1738 0.083 Uiso 1 1 calc R . .
C49 C 1.580(5) -0.206(6) 0.177(3) 0.36(4) Uiso 1 1 d . . .
H49A H 1.5946 -0.1976 0.1489 0.535 Uiso 1 1 calc R . .
H49B H 1.6273 -0.1924 0.1963 0.535 Uiso 1 1 calc R . .
H49C H 1.5509 -0.1739 0.1873 0.535 Uiso 1 1 calc R . .
C50 C 1.8112(5) -0.4732(6) 0.1538(3) 0.041(2) Uani 1 1 d . . .
C51 C 1.7939(7) -0.4469(8) 0.1186(4) 0.054(3) Uani 1 1 d . . .
H51 H 1.7607 -0.4183 0.1200 0.065 Uiso 1 1 calc R . .
C52 C 1.8254(8) -0.4625(9) 0.0807(4) 0.062(4) Uani 1 1 d . . .
H52 H 1.8107 -0.4475 0.0562 0.074 Uiso 1 1 calc R . .
C53 C 1.8777(6) -0.4999(7) 0.0795(4) 0.051(3) Uani 1 1 d . . .
C54 C 1.8957(6) -0.5261(6) 0.1146(3) 0.044(3) Uani 1 1 d . . .
H54 H 1.9298 -0.5538 0.1133 0.053 Uiso 1 1 calc R . .
C55 C 1.8629(5) -0.5117(6) 0.1524(3) 0.041(2) Uani 1 1 d . . .
H55 H 1.8763 -0.5282 0.1766 0.050 Uiso 1 1 calc R . .
C56 C 1.8652(13) -0.5060(14) -0.0084(5) 0.098(8) Uani 1 1 d . . .
H56A H 1.8107 -0.5347 -0.0072 0.147 Uiso 1 1 calc R . .
H56B H 1.8805 -0.5245 -0.0355 0.147 Uiso 1 1 calc R . .
H56C H 1.8730 -0.4517 -0.0055 0.147 Uiso 1 1 calc R . .
C57 C 1.8445(7) -0.3822(6) 0.2379(4) 0.048(3) Uani 1 1 d . . .
C58 C 1.9114(7) -0.3363(8) 0.2243(5) 0.064(4) Uani 1 1 d . . .
H58 H 1.9218 -0.3502 0.1963 0.076 Uiso 1 1 calc R . .
C59 C 1.9628(9) -0.2722(10) 0.2498(7) 0.074(5) Uani 1 1 d . . .
H59 H 2.0066 -0.2417 0.2388 0.089 Uiso 1 1 calc R . .
C60 C 1.9514(10) -0.2506(9) 0.2922(5) 0.072(4) Uani 1 1 d . . .
C61 C 1.8850(10) -0.2973(8) 0.3062(5) 0.074(5) Uani 1 1 d . . .
H61 H 1.8757 -0.2843 0.3346 0.088 Uiso 1 1 calc R . .
C62 C 1.8334(9) -0.3607(8) 0.2807(4) 0.062(4) Uani 1 1 d . . .
H62 H 1.7894 -0.3909 0.2916 0.075 Uiso 1 1 calc R . .
C63 C 1.9920(15) -0.1562(18) 0.3735(9) 0.110(6) Uiso 1 1 d . . .
H63A H 1.9358 -0.1725 0.3725 0.165 Uiso 1 1 calc R . .
H63B H 2.0152 -0.1029 0.3884 0.165 Uiso 1 1 calc R . .
H63C H 2.0106 -0.1884 0.3884 0.165 Uiso 1 1 calc R . .
C64 C 1.8350(6) -1.0653(6) 0.2490(4) 0.046(3) Uani 1 1 d . . .
C65 C 1.7890(10) -1.0741(10) 0.2107(5) 0.071(5) Uani 1 1 d . . .
H65 H 1.7492 -1.0533 0.2106 0.085 Uiso 1 1 calc R . .
C66 C 1.8028(11) -1.1125(11) 0.1745(5) 0.079(5) Uani 1 1 d . . .
H66 H 1.7752 -1.1131 0.1490 0.094 Uiso 1 1 calc R . .
C67 C 1.8533(10) -1.1503(9) 0.1721(5) 0.069(4) Uani 1 1 d . . .
C68 C 1.8998(8) -1.1402(8) 0.2095(5) 0.059(4) Uani 1 1 d . . .
H68 H 1.9382 -1.1628 0.2092 0.071 Uiso 1 1 calc R . .
C69 C 1.8908(7) -1.0989(7) 0.2462(5) 0.056(3) Uani 1 1 d . . .
H69 H 1.9238 -1.0927 0.2708 0.067 Uiso 1 1 calc R . .
C70 C 1.935(2) -1.242(2) 0.1311(12) 0.130(8) Uiso 1 1 d . . .
H70A H 1.9700 -1.2334 0.1090 0.195 Uiso 1 1 calc R . .
H70B H 1.9105 -1.2965 0.1297 0.195 Uiso 1 1 calc R . .
H70C H 1.9652 -1.2176 0.1587 0.195 Uiso 1 1 calc R . .
C71 C 1.9101(6) -0.9667(7) 0.3274(4) 0.049(3) Uani 1 1 d . . .
C72 C 1.9325(9) -0.9852(9) 0.3649(5) 0.068(4) Uani 1 1 d . . .
H72 H 1.8990 -1.0281 0.3741 0.082 Uiso 1 1 calc R . .
C73 C 2.0017(9) -0.9424(11) 0.3882(7) 0.083(6) Uani 1 1 d . . .
H73 H 2.0152 -0.9557 0.4136 0.099 Uiso 1 1 calc R . .
C74 C 2.0549(10) -0.8770(10) 0.3746(8) 0.083(6) Uani 1 1 d . . .
C75 C 2.0326(7) -0.8608(10) 0.3366(7) 0.071(5) Uani 1 1 d . . .
H75 H 2.0665 -0.8192 0.3265 0.086 Uiso 1 1 calc R . .
C76 C 1.9619(6) -0.9043(7) 0.3133(5) 0.055(3) Uani 1 1 d . . .
H76 H 1.9484 -0.8920 0.2876 0.065 Uiso 1 1 calc R . .
C77 C 2.2059(17) -0.839(2) 0.3776(11) 0.128(8) Uiso 1 1 d . . .
H77A H 2.2326 -0.8659 0.3917 0.192 Uiso 1 1 calc R . .
H77B H 2.2433 -0.7904 0.3736 0.192 Uiso 1 1 calc R . .
H77C H 2.1805 -0.8702 0.3501 0.192 Uiso 1 1 calc R . .
C78 C 1.7680(6) -1.0887(6) 0.3254(4) 0.046(3) Uani 1 1 d . . .
C79 C 1.7488(10) -1.1672(7) 0.3081(5) 0.073(5) Uani 1 1 d . . .
H79 H 1.7668 -1.1821 0.2823 0.088 Uiso 1 1 calc R . .
C80 C 1.7041(11) -1.2228(7) 0.3284(6) 0.084(6) Uani 1 1 d . . .
H80 H 1.6895 -1.2753 0.3157 0.101 Uiso 1 1 calc R . .
C81 C 1.6809(9) -1.2013(8) 0.3672(5) 0.070(4) Uani 1 1 d . . .
C82 C 1.6977(9) -1.1257(8) 0.3850(5) 0.071(5) Uani 1 1 d . . .
H82 H 1.6806 -1.1117 0.4113 0.085 Uiso 1 1 calc R . .
C83 C 1.7403(9) -1.0695(7) 0.3640(5) 0.066(4) Uani 1 1 d . . .
H83 H 1.7506 -1.0173 0.3759 0.080 Uiso 1 1 calc R . .
C84 C 1.5946(13) -1.2322(13) 0.4353(7) 0.095(7) Uani 1 1 d . . .
H84A H 1.6417 -1.1950 0.4519 0.142 Uiso 1 1 calc R . .
H84B H 1.5690 -1.2704 0.4517 0.142 Uiso 1 1 calc R . .
H84C H 1.5599 -1.2060 0.4283 0.142 Uiso 1 1 calc R . .
C85 C 1.5180(5) -0.7428(6) 0.4057(3) 0.039(2) Uani 1 1 d . . .
C86 C 1.5783(7) -0.7637(8) 0.4185(5) 0.068(5) Uani 1 1 d . . .
H86 H 1.6279 -0.7412 0.4101 0.082 Uiso 1 1 calc R . .
C87 C 1.5666(7) -0.8168(9) 0.4433(6) 0.078(6) Uani 1 1 d . . .
H87 H 1.6087 -0.8301 0.4523 0.093 Uiso 1 1 calc R . .
C88 C 1.4937(7) -0.8523(8) 0.4558(5) 0.074(5) Uani 1 1 d . . .
C89 C 1.4353(5) -0.8298(6) 0.4450(4) 0.046(3) Uani 1 1 d . . .
H89 H 1.3857 -0.8524 0.4534 0.055 Uiso 1 1 calc R . .
C90 C 1.4483(5) -0.7728(6) 0.4211(4) 0.041(2) Uani 1 1 d . . .
H90 H 1.4082 -0.7543 0.4154 0.050 Uiso 1 1 calc R . .
C91 C 1.3912(7) -0.9614(9) 0.4937(6) 0.070(4) Uani 1 1 d . . .
H91A H 1.3710 -0.9210 0.5039 0.105 Uiso 1 1 calc R . .
H91B H 1.3852 -0.9948 0.5141 0.105 Uiso 1 1 calc R . .
H91C H 1.3628 -0.9912 0.4665 0.105 Uiso 1 1 calc R . .
C92 C 1.5608(4) -0.5818(5) 0.4161(3) 0.035(2) Uani 1 1 d . . .
C93 C 1.5916(5) -0.5111(6) 0.4038(3) 0.042(2) Uani 1 1 d . . .
H93 H 1.5942 -0.5099 0.3747 0.050 Uiso 1 1 calc R . .
C94 C 1.6183(6) -0.4427(6) 0.4335(4) 0.044(3) Uani 1 1 d . . .
H94 H 1.6385 -0.3957 0.4244 0.053 Uiso 1 1 calc R . .
C95 C 1.6157(6) -0.4425(6) 0.4771(3) 0.040(2) Uani 1 1 d . . .
C96 C 1.5832(6) -0.5134(6) 0.4890(4) 0.047(3) Uani 1 1 d . . .
H96 H 1.5796 -0.5151 0.5180 0.056 Uiso 1 1 calc R . .
C97 C 1.5569(5) -0.5793(6) 0.4598(3) 0.039(2) Uani 1 1 d . . .
H97 H 1.5349 -0.6259 0.4690 0.047 Uiso 1 1 calc R . .
C98 C 1.7210(9) -0.3773(10) 0.5476(6) 0.067(4) Uani 1 1 d . . .
H98A H 1.6918 -0.4156 0.5630 0.101 Uiso 1 1 calc R . .
H98B H 1.7526 -0.3309 0.5676 0.101 Uiso 1 1 calc R . .
H98C H 1.7544 -0.3974 0.5304 0.101 Uiso 1 1 calc R . .
C99 C 1.4428(5) -0.6795(6) 0.3505(3) 0.043(2) Uani 1 1 d . . .
C100 C 1.3962(6) -0.6426(7) 0.3671(3) 0.042(2) Uani 1 1 d . . .
H100 H 1.4133 -0.6069 0.3930 0.050 Uiso 1 1 calc R . .
C101 C 1.3241(6) -0.6563(7) 0.3465(4) 0.045(3) Uani 1 1 d . . .
H101 H 1.2924 -0.6302 0.3586 0.055 Uiso 1 1 calc R . .
C102 C 1.2986(6) -0.7070(7) 0.3090(3) 0.043(2) Uani 1 1 d . . .
C103 C 1.3455(10) -0.7463(11) 0.2921(6) 0.075(5) Uani 1 1 d . . .
H103 H 1.3278 -0.7840 0.2670 0.091 Uiso 1 1 calc R . .
C104 C 1.4180(9) -0.7291(9) 0.3128(5) 0.063(4) Uani 1 1 d . . .
H104 H 1.4515 -0.7526 0.3002 0.076 Uiso 1 1 calc R . .
C105 C 1.1651(6) -0.6684(8) 0.3114(4) 0.053(3) Uani 1 1 d . . .
H10A H 1.1606 -0.6797 0.3397 0.079 Uiso 1 1 calc R . .
H10B H 1.1140 -0.6763 0.2979 0.079 Uiso 1 1 calc R . .
H10C H 1.1986 -0.6152 0.3135 0.079 Uiso 1 1 calc R . .
C106 C 1.3863(5) -1.0651(6) 0.1786(3) 0.040(2) Uani 1 1 d . . .
C107 C 1.3123(6) -1.0959(7) 0.1579(4) 0.045(2) Uani 1 1 d . . .
H107 H 1.2775 -1.0695 0.1634 0.054 Uiso 1 1 calc R . .
C108 C 1.2881(7) -1.1649(8) 0.1291(4) 0.054(3) Uani 1 1 d . . .
H108 H 1.2380 -1.1836 0.1142 0.064 Uiso 1 1 calc R . .
C109 C 1.3361(7) -1.2070(7) 0.1217(4) 0.052(3) Uani 1 1 d . . .
C110 C 1.4112(9) -1.1761(9) 0.1418(5) 0.063(4) Uani 1 1 d . . .
H110 H 1.4453 -1.2033 0.1367 0.076 Uiso 1 1 calc R . .
C111 C 1.4372(7) -1.1032(8) 0.1704(5) 0.054(3) Uani 1 1 d . . .
H111 H 1.4888 -1.0815 0.1835 0.064 Uiso 1 1 calc R . .
C112 C 1.374(2) -1.312(3) 0.0621(16) 0.150(10) Uiso 1 1 d . . .
H11A H 1.3813 -1.2838 0.0390 0.224 Uiso 1 1 calc R . .
H11B H 1.3607 -1.3662 0.0507 0.224 Uiso 1 1 calc R . .
H11C H 1.4209 -1.2928 0.0816 0.224 Uiso 1 1 calc R . .
C113 C 1.3713(5) -0.9931(6) 0.2626(3) 0.040(2) Uani 1 1 d . . .
C114 C 1.3834(11) -0.9319(10) 0.2957(6) 0.088(6) Uani 1 1 d . . .
H114 H 1.4175 -0.8829 0.2935 0.106 Uiso 1 1 calc R . .
C115 C 1.3467(13) -0.9402(11) 0.3322(6) 0.097(7) Uani 1 1 d . . .
H115 H 1.3524 -0.8974 0.3538 0.116 Uiso 1 1 calc R . .
C116 C 1.3012(8) -1.0145(8) 0.3357(4) 0.058(4) Uani 1 1 d . . .
C117 C 1.2902(7) -1.0748(8) 0.3043(4) 0.058(4) Uani 1 1 d . . .
H117 H 1.2593 -1.1244 0.3075 0.070 Uiso 1 1 calc R . .
C118 C 1.3243(6) -1.0650(6) 0.2665(4) 0.047(3) Uani 1 1 d . . .
H118 H 1.3150 -1.1074 0.2440 0.057 Uiso 1 1 calc R . .
C119 C 1.2129(16) -1.1239(16) 0.3801(9) 0.122(11) Uani 1 1 d . . .
H11D H 1.1794 -1.1462 0.3535 0.184 Uiso 1 1 calc R . .
H11E H 1.1822 -1.1332 0.4037 0.184 Uiso 1 1 calc R . .
H11F H 1.2523 -1.1472 0.3811 0.184 Uiso 1 1 calc R . .
C120 C 1.3752(5) -0.9166(6) 0.1930(4) 0.040(2) Uani 1 1 d . . .
C121 C 1.3053(6) -0.9100(6) 0.2032(4) 0.044(2) Uani 1 1 d . . .
H121 H 1.2788 -0.9372 0.2232 0.053 Uiso 1 1 calc R . .
C122 C 1.2727(6) -0.8643(7) 0.1849(4) 0.046(3) Uani 1 1 d . . .
H122 H 1.2269 -0.8580 0.1937 0.056 Uiso 1 1 calc R . .
C123 C 1.3094(8) -0.8286(9) 0.1536(5) 0.063(4) Uani 1 1 d . . .
C124 C 1.3775(9) -0.8372(10) 0.1426(6) 0.074(5) Uani 1 1 d . . .
H124 H 1.4023 -0.8137 0.1210 0.089 Uiso 1 1 calc R . .
C125 C 1.4101(8) -0.8798(10) 0.1627(6) 0.079(6) Uani 1 1 d . . .
H125 H 1.4578 -0.8833 0.1553 0.095 Uiso 1 1 calc R . .
C126 C 1.2073(12) -0.7509(14) 0.1579(6) 0.080(6) Uani 1 1 d . . .
H12A H 1.1661 -0.7987 0.1595 0.121 Uiso 1 1 calc R . .
H12B H 1.1856 -0.7185 0.1451 0.121 Uiso 1 1 calc R . .
H12C H 1.2320 -0.7243 0.1864 0.121 Uiso 1 1 calc R . .
C127 C 2.0691(5) -0.6325(6) 0.1890(3) 0.039(2) Uani 1 1 d . . .
C128 C 2.1442(6) -0.5898(7) 0.2057(4) 0.051(3) Uani 1 1 d . . .
H128 H 2.1614 -0.5925 0.2331 0.062 Uiso 1 1 calc R . .
C129 C 2.1951(6) -0.5429(7) 0.1835(5) 0.061(4) Uani 1 1 d . . .
H129 H 2.2464 -0.5133 0.1955 0.073 Uiso 1 1 calc R . .
C130 C 2.1680(7) -0.5410(9) 0.1423(5) 0.069(4) Uani 1 1 d . . .
H130 H 2.2018 -0.5087 0.1267 0.082 Uiso 1 1 calc R . .
C131 C 2.0937(8) -0.5846(9) 0.1240(5) 0.070(4) Uani 1 1 d . . .
H131 H 2.0771 -0.5836 0.0961 0.084 Uiso 1 1 calc R . .
C132 C 2.0432(7) -0.6307(7) 0.1480(4) 0.051(3) Uani 1 1 d . . .
H132 H 1.9918 -0.6604 0.1364 0.061 Uiso 1 1 calc R . .
C133 C 1.5650(6) -1.0262(8) 0.3060(5) 0.061(4) Uani 1 1 d . . .
C134 C 1.5610(9) -1.0942(10) 0.3171(7) 0.093(7) Uani 1 1 d . . .
H134 H 1.5828 -1.1270 0.3011 0.112 Uiso 1 1 calc R . .
C135 C 1.5235(9) -1.1143(12) 0.3529(7) 0.094(7) Uani 1 1 d . . .
H135 H 1.5179 -1.1618 0.3604 0.113 Uiso 1 1 calc R . .
C136 C 1.4946(11) -1.0620(12) 0.3774(7) 0.080(4) Uiso 1 1 d . . .
H136 H 1.4723 -1.0728 0.4024 0.096 Uiso 1 1 calc R . .
C137 C 1.4993(10) -0.9986(14) 0.3649(5) 0.098(8) Uani 1 1 d . . .
H137 H 1.4793 -0.9642 0.3810 0.117 Uiso 1 1 calc R . .
C138 C 1.5330(7) -0.9803(10) 0.3285(5) 0.069(5) Uani 1 1 d . . .
H138 H 1.5332 -0.9352 0.3197 0.083 Uiso 1 1 calc R . .
C139 C 1.5633(9) -0.5382(10) 0.2736(4) 0.073(5) Uani 1 1 d . . .
C140 C 1.5674(11) -0.4596(12) 0.2781(6) 0.079(4) Uiso 1 1 d . . .
H140 H 1.6111 -0.4175 0.2920 0.095 Uiso 1 1 calc R . .
C141 C 1.4976(14) -0.4506(17) 0.2591(9) 0.104(6) Uiso 1 1 d . . .
H141 H 1.4952 -0.4014 0.2593 0.125 Uiso 1 1 calc R . .
C142 C 1.4475(13) -0.5040(14) 0.2445(8) 0.093(5) Uiso 1 1 d . . .
H142 H 1.4046 -0.4939 0.2335 0.111 Uiso 1 1 calc R . .
C143 C 1.4351(16) -0.5829(19) 0.2390(10) 0.118(7) Uiso 1 1 d . . .
H143 H 1.3887 -0.6223 0.2258 0.142 Uiso 1 1 calc R . .
C144 C 1.5048(11) -0.5967(12) 0.2566(7) 0.081(4) Uiso 1 1 d . . .
H144 H 1.5051 -0.6469 0.2550 0.098 Uiso 1 1 calc R . .
C145 C 1.7911(6) -0.8525(6) 0.4065(3) 0.042(2) Uani 1 1 d . . .
C146 C 1.7491(7) -0.8790(7) 0.4388(4) 0.049(3) Uani 1 1 d . . .
H146 H 1.6944 -0.8963 0.4352 0.059 Uiso 1 1 calc R . .
C147 C 1.7879(9) -0.8798(8) 0.4765(4) 0.065(4) Uani 1 1 d . . .
H147 H 1.7594 -0.8998 0.4981 0.078 Uiso 1 1 calc R . .
C148 C 1.8668(8) -0.8520(8) 0.4826(4) 0.060(4) Uani 1 1 d . . .
H148 H 1.8926 -0.8512 0.5087 0.072 Uiso 1 1 calc R . .
C149 C 1.9101(7) -0.8245(9) 0.4506(5) 0.061(4) Uani 1 1 d . . .
H149 H 1.9648 -0.8054 0.4547 0.073 Uiso 1 1 calc R . .
C150 C 1.8703(6) -0.8262(7) 0.4123(4) 0.051(3) Uani 1 1 d . . .
H150 H 1.8986 -0.8088 0.3901 0.062 Uiso 1 1 calc R . .
C151 C 1.5924(6) -0.6684(7) 0.1270(3) 0.044(2) Uani 1 1 d . . .
C152 C 1.5216(9) -0.6653(11) 0.1158(5) 0.066(4) Uani 1 1 d . . .
H152 H 1.4842 -0.6695 0.1351 0.079 Uiso 1 1 calc R . .
C153 C 1.5065(9) -0.6556(14) 0.0748(7) 0.095(8) Uani 1 1 d . . .
H153 H 1.4575 -0.6543 0.0663 0.114 Uiso 1 1 calc R . .
C154 C 1.5600(10) -0.6481(11) 0.0469(5) 0.082(6) Uani 1 1 d . . .
H154 H 1.5477 -0.6432 0.0191 0.098 Uiso 1 1 calc R . .
C155 C 1.6306(9) -0.6475(9) 0.0592(4) 0.066(4) Uani 1 1 d . . .
H155 H 1.6683 -0.6412 0.0400 0.080 Uiso 1 1 calc R . .
C156 C 1.6493(7) -0.6560(8) 0.1002(4) 0.054(3) Uani 1 1 d . . .
H156 H 1.6997 -0.6534 0.1092 0.065 Uiso 1 1 calc R . .
C157 C 1.9921(5) -0.6437(6) 0.3877(3) 0.0345(19) Uani 1 1 d . . .
C158 C 2.0387(6) -0.6738(7) 0.4089(3) 0.047(3) Uani 1 1 d . . .
H158 H 2.0463 -0.7188 0.3954 0.056 Uiso 1 1 calc R . .
C159 C 2.0734(7) -0.6383(10) 0.4492(5) 0.067(4) Uani 1 1 d . . .
H159 H 2.1042 -0.6595 0.4633 0.080 Uiso 1 1 calc R . .
C160 C 2.0639(7) -0.5712(10) 0.4695(4) 0.064(4) Uani 1 1 d . . .
H160 H 2.0884 -0.5467 0.4971 0.077 Uiso 1 1 calc R . .
C161 C 2.0182(7) -0.5414(8) 0.4485(4) 0.055(3) Uani 1 1 d . . .
H161 H 2.0112 -0.4960 0.4619 0.066 Uiso 1 1 calc R . .
C162 C 1.9823(6) -0.5772(6) 0.4082(3) 0.044(2) Uani 1 1 d . . .
H162 H 1.9508 -0.5562 0.3943 0.052 Uiso 1 1 calc R . .
C163 C 1.7755(6) -0.7703(7) 0.0823(3) 0.043(3) Uani 1 1 d . . .
C164 C 1.7937(7) -0.7205(7) 0.0540(3) 0.048(3) Uani 1 1 d . . .
H164 H 1.8222 -0.6677 0.0639 0.058 Uiso 1 1 calc R . .
C165 C 1.7695(9) -0.7492(10) 0.0115(4) 0.064(4) Uani 1 1 d . . .
H165 H 1.7815 -0.7155 -0.0077 0.077 Uiso 1 1 calc R . .
C166 C 1.7289(8) -0.8251(10) -0.0036(4) 0.063(4) Uani 1 1 d . . .
H166 H 1.7123 -0.8439 -0.0328 0.076 Uiso 1 1 calc R . .
C167 C 1.7121(8) -0.8747(8) 0.0248(4) 0.057(3) Uani 1 1 d . . .
H167 H 1.6850 -0.9277 0.0148 0.069 Uiso 1 1 calc R . .
C168 C 1.7353(6) -0.8460(7) 0.0678(4) 0.049(3) Uani 1 1 d . . .
H168 H 1.7229 -0.8795 0.0871 0.059 Uiso 1 1 calc R . .
C169 C 1.5589(6) -0.9245(6) 0.1102(3) 0.039(2) Uani 1 1 d . . .
C170 C 1.5650(7) -0.8610(7) 0.0929(3) 0.048(3) Uani 1 1 d . . .
H170 H 1.6021 -0.8125 0.1054 0.058 Uiso 1 1 calc R . .
C171 C 1.5158(9) -0.8689(9) 0.0566(5) 0.061(4) Uani 1 1 d . . .
H171 H 1.5179 -0.8255 0.0454 0.073 Uiso 1 1 calc R . .
C172 C 1.4635(10) -0.9420(13) 0.0370(6) 0.087(7) Uani 1 1 d . . .
H172 H 1.4300 -0.9474 0.0127 0.104 Uiso 1 1 calc R . .
C173 C 1.4606(12) -1.0073(11) 0.0531(6) 0.089(6) Uani 1 1 d . . .
H173 H 1.4278 -1.0570 0.0394 0.107 Uiso 1 1 calc R . .
C174 C 1.5086(9) -0.9950(9) 0.0905(5) 0.075(5) Uani 1 1 d . . .
H174 H 1.5061 -1.0376 0.1027 0.090 Uiso 1 1 calc R . .
C175 C 1.7787(5) -0.6183(6) 0.4258(3) 0.035(2) Uani 1 1 d . . .
C176 C 1.8179(5) -0.6618(6) 0.4389(3) 0.039(2) Uani 1 1 d . . .
H176 H 1.8379 -0.6909 0.4189 0.047 Uiso 1 1 calc R . .
C177 C 1.8282(7) -0.6630(7) 0.4818(4) 0.052(3) Uani 1 1 d . . .
H177 H 1.8572 -0.6911 0.4910 0.062 Uiso 1 1 calc R . .
C178 C 1.7960(7) -0.6231(8) 0.5112(4) 0.054(3) Uani 1 1 d . . .
H178 H 1.8018 -0.6248 0.5402 0.065 Uiso 1 1 calc R . .
C179 C 1.7551(8) -0.5807(9) 0.4973(4) 0.058(3) Uani 1 1 d . . .
H179 H 1.7324 -0.5539 0.5170 0.069 Uiso 1 1 calc R . .
C180 C 1.7471(6) -0.5774(7) 0.4547(3) 0.042(2) Uani 1 1 d . . .
H180 H 1.7203 -0.5474 0.4455 0.051 Uiso 1 1 calc R . .
O1 O 1.5981(11) -0.6973(13) -0.2696(7) 0.164(7) Uiso 1 1 d D . .
C181 C 1.627(2) -0.7613(15) -0.2650(10) 0.212(17) Uiso 1 1 d D . .
H181 H 1.5836 -0.8085 -0.2643 0.255 Uiso 1 1 calc R . .
H181' H 1.6553 -0.7719 -0.2892 0.255 Uiso 1 1 calc R . .
C182 C 1.6763(11) -0.7387(11) -0.2278(6) 0.086(4) Uiso 1 1 d D . .
H182 H 1.7239 -0.7499 -0.2327 0.103 Uiso 1 1 calc R . .
H182' H 1.6509 -0.7667 -0.2063 0.103 Uiso 1 1 calc R . .
C183 C 1.6957(11) -0.6544(11) -0.2127(6) 0.097(5) Uiso 1 1 d D . .
H183 H 1.6810 -0.6439 -0.1840 0.116 Uiso 1 1 calc R . .
H183' H 1.7516 -0.6270 -0.2121 0.116 Uiso 1 1 calc R . .
C184 C 1.6548(9) -0.6310(9) -0.2406(5) 0.070(3) Uiso 1 1 d D . .
H184 H 1.6908 -0.5985 -0.2570 0.084 Uiso 1 1 calc R . .
H184' H 1.6278 -0.6002 -0.2247 0.084 Uiso 1 1 calc R . .
O2 O 1.3742(18) -0.254(2) 0.4467(9) 0.268(15) Uiso 1 1 d D . .
C185 C 1.3781(13) -0.2592(15) 0.3993(8) 0.109(6) Uiso 1 1 d D . .
H185 H 1.4215 -0.2155 0.3940 0.131 Uiso 1 1 calc R . .
H185' H 1.3862 -0.3069 0.3869 0.131 Uiso 1 1 calc R . .
C186 C 1.3091(18) -0.259(3) 0.3813(8) 0.227(19) Uiso 1 1 d D . .
H186 H 1.2811 -0.3082 0.3620 0.272 Uiso 1 1 calc R . .
H186' H 1.3191 -0.2177 0.3650 0.272 Uiso 1 1 calc R . .
C187 C 1.2621(10) -0.2455(12) 0.4164(6) 0.082(4) Uiso 1 1 d D . .
H187 H 1.2353 -0.2106 0.4110 0.098 Uiso 1 1 calc R . .
H187' H 1.2236 -0.2942 0.4201 0.098 Uiso 1 1 calc R . .
C188 C 1.3166(16) -0.2129(16) 0.4513(7) 0.145(9) Uiso 1 1 d D . .
H188 H 1.2920 -0.2196 0.4775 0.174 Uiso 1 1 calc R . .
H188' H 1.3425 -0.1577 0.4524 0.174 Uiso 1 1 calc R . .
O3 O 2.093(2) -1.1399(16) 0.0557(11) 0.299(18) Uiso 1 1 d D . .
C189 C 2.1443(14) -1.1100(14) 0.0970(8) 0.109(6) Uiso 1 1 d D . .
H189 H 2.1135 -1.1067 0.1209 0.130 Uiso 1 1 calc R . .
H189' H 2.1730 -1.1440 0.1009 0.130 Uiso 1 1 calc R . .
C190 C 2.1944(14) -1.0385(16) 0.0946(10) 0.143(9) Uiso 1 1 d D . .
H190 H 2.2438 -1.0419 0.0862 0.172 Uiso 1 1 calc R . .
H190' H 2.2047 -1.0040 0.1225 0.172 Uiso 1 1 calc R . .
C191 C 2.1595(18) -1.0073(17) 0.0629(11) 0.160(11) Uiso 1 1 d D . .
H191 H 2.1451 -0.9644 0.0770 0.193 Uiso 1 1 calc R . .
H191' H 2.1963 -0.9891 0.0426 0.193 Uiso 1 1 calc R . .
C192 C 2.0944(16) -1.0680(18) 0.0425(10) 0.142(9) Uiso 1 1 d D . .
H192 H 2.0954 -1.0740 0.0116 0.170 Uiso 1 1 calc R . .
H192' H 2.0474 -1.0572 0.0496 0.170 Uiso 1 1 calc R . .
O4 O 1.7640(12) -1.1164(15) 0.4967(8) 0.153(7) Uiso 1 1 d D . .
C193 C 1.810(2) -1.1621(17) 0.4760(14) 0.212(17) Uiso 1 1 d D . .
H193 H 1.8258 -1.1892 0.4961 0.255 Uiso 1 1 calc R . .
H193' H 1.7787 -1.2003 0.4513 0.255 Uiso 1 1 calc R . .
C194 C 1.875(2) -1.112(2) 0.4635(12) 0.192(15) Uiso 1 1 d D . .
H194 H 1.8666 -1.1128 0.4330 0.231 Uiso 1 1 calc R . .
H194' H 1.9201 -1.1257 0.4690 0.231 Uiso 1 1 calc R . .
C195 C 1.8864(16) -1.0336(17) 0.4885(11) 0.155(10) Uiso 1 1 d D . .
H195 H 1.9349 -1.0143 0.5076 0.185 Uiso 1 1 calc R . .
H195' H 1.8895 -0.9977 0.4693 0.185 Uiso 1 1 calc R . .
C196 C 1.8245(16) -1.0392(16) 0.5115(10) 0.153(10) Uiso 1 1 d D . .
H196 H 1.8034 -0.9992 0.5077 0.184 Uiso 1 1 calc R . .
H196' H 1.8414 -1.0318 0.5419 0.184 Uiso 1 1 calc R . .
O5 O 1.6915(11) -0.3833(14) 0.0548(7) 0.138(6) Uiso 1 1 d D . .
C197 C 1.6289(18) -0.4611(16) 0.0419(12) 0.180(13) Uiso 1 1 d D . .
H197 H 1.6238 -0.4800 0.0111 0.217 Uiso 1 1 calc R . .
H197' H 1.6403 -0.4984 0.0565 0.217 Uiso 1 1 calc R . .
C198 C 1.5620(19) -0.450(2) 0.0541(18) 0.25(2) Uiso 1 1 d D . .
H198 H 1.5520 -0.4624 0.0821 0.301 Uiso 1 1 calc R . .
H198' H 1.5171 -0.4821 0.0335 0.301 Uiso 1 1 calc R . .
C199 C 1.576(2) -0.367(2) 0.0557(15) 0.188(14) Uiso 1 1 d D . .
H199 H 1.5352 -0.3606 0.0373 0.226 Uiso 1 1 calc R . .
H199' H 1.5760 -0.3400 0.0848 0.226 Uiso 1 1 calc R . .
C200 C 1.647(2) -0.337(3) 0.041(2) 0.41(5) Uiso 1 1 d D . .
H200 H 1.6729 -0.2825 0.0545 0.487 Uiso 1 1 calc R . .
H200' H 1.6420 -0.3428 0.0105 0.487 Uiso 1 1 calc R . .
O6 O 1.354(2) -0.560(2) 0.1099(13) 0.201(10) Uiso 1 1 d . . .
C201 C 1.368(2) -0.476(3) 0.1037(15) 0.149(10) Uiso 1 1 d . . .
C202 C 1.303(2) -0.492(2) 0.0735(13) 0.077(7) Uiso 0.50 1 d P . .
C02B C 1.359(3) -0.490(4) 0.056(2) 0.107(12) Uiso 0.50 1 d P . .
C203 C 1.279(3) -0.562(4) 0.049(2) 0.212(17) Uiso 1 1 d . . .
C204 C 1.312(7) -0.632(8) 0.056(4) 0.42(5) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Cu1 Se1 117.08(9) . . ?
P1 Cu1 Se8 115.31(9) . . ?
Se1 Cu1 Se8 108.98(6) . . ?
P1 Cu1 Cu13 113.07(10) . . ?
Se1 Cu1 Cu13 128.62(7) . . ?
Se8 Cu1 Cu13 55.49(4) . . ?
P1 Cu1 Se12 108.82(7) . . ?
Se1 Cu1 Se12 96.96(6) . . ?
Se8 Cu1 Se12 107.79(5) . . ?
Cu13 Cu1 Se12 55.71(4) . . ?
P1 Cu1 Cu7 158.70(7) . . ?
Se1 Cu1 Cu7 71.75(6) . . ?
Se8 Cu1 Cu7 76.37(5) . . ?
Cu13 Cu1 Cu7 57.29(5) . . ?
Se12 Cu1 Cu7 49.89(4) . . ?
P2 Cu2 Se1 126.25(8) . . ?
P2 Cu2 Se7 116.82(8) . . ?
Se1 Cu2 Se7 95.57(5) . . ?
P2 Cu2 Cu15 111.55(8) . . ?
Se1 Cu2 Cu15 122.20(6) . . ?
Se7 Cu2 Cu15 54.48(4) . . ?
P2 Cu2 Se6 105.92(8) . . ?
Se1 Cu2 Se6 105.16(6) . . ?
Se7 Cu2 Se6 105.02(5) . . ?
Cu15 Cu2 Se6 53.54(3) . . ?
P2 Cu2 Cu7 154.37(8) . . ?
Se1 Cu2 Cu7 70.41(6) . . ?
Se7 Cu2 Cu7 75.93(5) . . ?
Cu15 Cu2 Cu7 55.85(5) . . ?
Se6 Cu2 Cu7 48.45(4) . . ?
P3 Cu3 Se3 116.85(9) . . ?
P3 Cu3 Se5 119.08(10) . . ?
Se3 Cu3 Se5 104.21(6) . . ?
P3 Cu3 Cu11 110.81(8) . . ?
Se3 Cu3 Cu11 131.75(5) . . ?
Se5 Cu3 Cu11 55.56(5) . . ?
P3 Cu3 Se6 103.70(8) . . ?
Se3 Cu3 Se6 103.01(5) . . ?
Se5 Cu3 Se6 108.71(5) . . ?
Cu11 Cu3 Se6 57.09(5) . . ?
P3 Cu3 Cu8 156.16(8) . . ?
Se3 Cu3 Cu8 73.84(5) . . ?
Se5 Cu3 Cu8 74.93(5) . . ?
Cu11 Cu3 Cu8 59.16(4) . . ?
Se6 Cu3 Cu8 52.46(4) . . ?
P4 Cu4 Se2 117.97(9) . . ?
P4 Cu4 Se4 118.84(10) . . ?
Se2 Cu4 Se4 102.67(6) . . ?
P4 Cu4 Cu10 113.62(9) . . ?
Se2 Cu4 Cu10 127.77(6) . . ?
Se4 Cu4 Cu10 56.32(5) . . ?
P4 Cu4 Se12 105.10(8) . . ?
Se2 Cu4 Se12 101.16(6) . . ?
Se4 Cu4 Se12 109.65(5) . . ?
Cu10 Cu4 Se12 56.73(4) . . ?
P4 Cu4 Cu9 158.05(8) . . ?
Se2 Cu4 Cu9 68.07(5) . . ?
Se4 Cu4 Cu9 77.31(5) . . ?
Cu10 Cu4 Cu9 61.04(5) . . ?
Se12 Cu4 Cu9 53.43(4) . . ?
P5 Cu5 Se3 118.48(7) . . ?
P5 Cu5 Se10 115.88(8) . . ?
Se3 Cu5 Se10 94.22(6) . . ?
P5 Cu5 Se11 108.46(8) . . ?
Se3 Cu5 Se11 112.19(5) . . ?
Se10 Cu5 Se11 106.59(6) . . ?
P5 Cu5 Cu12 114.29(6) . . ?
Se3 Cu5 Cu12 126.68(5) . . ?
Se10 Cu5 Cu12 54.89(4) . . ?
Se11 Cu5 Cu12 54.51(4) . . ?
P5 Cu5 Cu8 160.04(9) . . ?
Se3 Cu5 Cu8 73.94(4) . . ?
Se10 Cu5 Cu8 76.25(5) . . ?
Se11 Cu5 Cu8 51.66(4) . . ?
Cu12 Cu5 Cu8 58.16(4) . . ?
P6 Cu6 Se2 119.05(7) . . ?
P6 Cu6 Se9 115.63(9) . . ?
Se2 Cu6 Se9 96.22(6) . . ?
P6 Cu6 Cu14 115.69(8) . . ?
Se2 Cu6 Cu14 125.16(5) . . ?
Se9 Cu6 Cu14 55.92(5) . . ?
P6 Cu6 Cu9 162.85(11) . . ?
Se2 Cu6 Cu9 68.11(5) . . ?
Se9 Cu6 Cu9 77.06(5) . . ?
Cu14 Cu6 Cu9 60.46(5) . . ?
P6 Cu6 Se11 110.88(10) . . ?
Se2 Cu6 Se11 106.08(6) . . ?
Se9 Cu6 Se11 107.53(5) . . ?
Cu14 Cu6 Se11 54.91(4) . . ?
Cu9 Cu6 Se11 52.46(5) . . ?
Se12 Cu7 Se6 170.58(6) . . ?
Se12 Cu7 Cu13 60.62(5) . . ?
Se6 Cu7 Cu13 116.39(6) . . ?
Se12 Cu7 Cu15 117.34(5) . . ?
Se6 Cu7 Cu15 60.00(5) . . ?
Cu13 Cu7 Cu15 149.36(6) . . ?
Se12 Cu7 Cu8 115.67(6) . . ?
Se6 Cu7 Cu8 54.91(5) . . ?
Cu13 Cu7 Cu8 90.36(6) . . ?
Cu15 Cu7 Cu8 62.08(5) . . ?
Se12 Cu7 Cu10 58.16(5) . . ?
Se6 Cu7 Cu10 118.43(6) . . ?
Cu13 Cu7 Cu10 110.52(5) . . ?
Cu15 Cu7 Cu10 59.18(4) . . ?
Cu8 Cu7 Cu10 88.52(5) . . ?
Se12 Cu7 Cu1 63.26(5) . . ?
Se6 Cu7 Cu1 123.87(5) . . ?
Cu13 Cu7 Cu1 58.30(5) . . ?
Cu15 Cu7 Cu1 151.50(6) . . ?
Cu8 Cu7 Cu1 145.77(6) . . ?
Cu10 Cu7 Cu1 113.81(5) . . ?
Se12 Cu7 Cu11 118.77(7) . . ?
Se6 Cu7 Cu11 57.40(5) . . ?
Cu13 Cu7 Cu11 58.99(5) . . ?
Cu15 Cu7 Cu11 109.08(6) . . ?
Cu8 Cu7 Cu11 56.63(4) . . ?
Cu10 Cu7 Cu11 141.29(5) . . ?
Cu1 Cu7 Cu11 92.58(5) . . ?
Se12 Cu7 Cu9 54.03(4) . . ?
Se6 Cu7 Cu9 116.55(6) . . ?
Cu13 Cu7 Cu9 62.36(5) . . ?
Cu15 Cu7 Cu9 91.07(6) . . ?
Cu8 Cu7 Cu9 61.64(4) . . ?
Cu10 Cu7 Cu9 56.84(5) . . ?
Cu1 Cu7 Cu9 108.02(6) . . ?
Cu11 Cu7 Cu9 89.12(5) . . ?
Se12 Cu7 Cu2 123.27(6) . . ?
Se6 Cu7 Cu2 64.20(5) . . ?
Cu13 Cu7 Cu2 150.31(6) . . ?
Cu15 Cu7 Cu2 59.18(5) . . ?
Cu8 Cu7 Cu2 109.77(6) . . ?
Cu10 Cu7 Cu2 92.14(6) . . ?
Cu1 Cu7 Cu2 95.58(6) . . ?
Cu11 Cu7 Cu2 113.86(5) . . ?
Cu9 Cu7 Cu2 146.43(6) . . ?
Se11 Cu8 Se6 167.57(7) . . ?
Se11 Cu8 Cu11 116.94(7) . . ?
Se6 Cu8 Cu11 59.64(5) . . ?
Se11 Cu8 Cu12 58.99(5) . . ?
Se6 Cu8 Cu12 116.77(6) . . ?
Cu11 Cu8 Cu12 148.59(6) . . ?
Se11 Cu8 Cu5 63.49(5) . . ?
Se6 Cu8 Cu5 126.23(7) . . ?
Cu11 Cu8 Cu5 149.32(6) . . ?
Cu12 Cu8 Cu5 60.68(4) . . ?
Se11 Cu8 Cu3 128.39(6) . . ?
Se6 Cu8 Cu3 61.51(4) . . ?
Cu11 Cu8 Cu3 58.07(4) . . ?
Cu12 Cu8 Cu3 151.65(7) . . ?
Cu5 Cu8 Cu3 96.37(5) . . ?
Se11 Cu8 Cu14 57.49(5) . . ?
Se6 Cu8 Cu14 117.67(6) . . ?
Cu11 Cu8 Cu14 59.45(5) . . ?
Cu12 Cu8 Cu14 107.90(5) . . ?
Cu5 Cu8 Cu14 112.62(5) . . ?
Cu3 Cu8 Cu14 95.91(5) . . ?
Se11 Cu8 Cu7 114.24(6) . . ?
Se6 Cu8 Cu7 53.32(4) . . ?
Cu11 Cu8 Cu7 62.79(5) . . ?
Cu12 Cu8 Cu7 89.58(5) . . ?
Cu5 Cu8 Cu7 147.45(6) . . ?
Cu3 Cu8 Cu7 106.89(5) . . ?
Cu14 Cu8 Cu7 87.73(6) . . ?
Se11 Cu8 Cu15 117.91(5) . . ?
Se6 Cu8 Cu15 57.13(4) . . ?
Cu11 Cu8 Cu15 109.63(5) . . ?
Cu12 Cu8 Cu15 59.71(4) . . ?
Cu5 Cu8 Cu15 94.40(5) . . ?
Cu3 Cu8 Cu15 110.21(6) . . ?
Cu14 Cu8 Cu15 140.09(6) . . ?
Cu7 Cu8 Cu15 56.57(5) . . ?
Se11 Cu8 Cu9 53.20(4) . . ?
Se6 Cu8 Cu9 114.36(6) . . ?
Cu11 Cu8 Cu9 92.24(6) . . ?
Cu12 Cu8 Cu9 59.57(5) . . ?
Cu5 Cu8 Cu9 107.95(5) . . ?
Cu3 Cu8 Cu9 148.72(6) . . ?
Cu14 Cu8 Cu9 56.98(5) . . ?
Cu7 Cu8 Cu9 61.04(5) . . ?
Cu15 Cu8 Cu9 87.69(6) . . ?
Se11 Cu9 Se12 161.01(6) . . ?
Se11 Cu9 Cu4 131.71(5) . . ?
Se12 Cu9 Cu4 63.20(4) . . ?
Se11 Cu9 Cu10 115.66(7) . . ?
Se12 Cu9 Cu10 58.76(5) . . ?
Cu4 Cu9 Cu10 58.14(5) . . ?
Se11 Cu9 Cu6 64.66(5) . . ?
Se12 Cu9 Cu6 128.54(7) . . ?
Cu4 Cu9 Cu6 102.92(6) . . ?
Cu10 Cu9 Cu6 156.49(5) . . ?
Se11 Cu9 Cu14 58.10(4) . . ?
Se12 Cu9 Cu14 113.89(5) . . ?
Cu4 Cu9 Cu14 156.24(7) . . ?
Cu10 Cu9 Cu14 142.97(6) . . ?
Cu6 Cu9 Cu14 59.10(5) . . ?
Se11 Cu9 Cu12 57.06(5) . . ?
Se12 Cu9 Cu12 115.88(7) . . ?
Cu4 Cu9 Cu12 94.88(6) . . ?
Cu10 Cu9 Cu12 58.82(5) . . ?
Cu6 Cu9 Cu12 114.49(6) . . ?
Cu14 Cu9 Cu12 106.55(6) . . ?
Se11 Cu9 Cu13 114.33(5) . . ?
Se12 Cu9 Cu13 56.22(4) . . ?
Cu4 Cu9 Cu13 112.85(6) . . ?
Cu10 Cu9 Cu13 106.31(5) . . ?
Cu6 Cu9 Cu13 93.62(6) . . ?
Cu14 Cu9 Cu13 57.82(4) . . ?
Cu12 Cu9 Cu13 135.12(6) . . ?
Se11 Cu9 Se2 102.47(5) . . ?
Se12 Cu9 Se2 96.40(6) . . ?
Cu4 Cu9 Se2 51.67(4) . . ?
Cu10 Cu9 Se2 108.89(5) . . ?
Cu6 Cu9 Se2 51.32(5) . . ?
Cu14 Cu9 Se2 108.01(6) . . ?
Cu12 Cu9 Se2 115.92(5) . . ?
Cu13 Cu9 Se2 108.95(7) . . ?
Se11 Cu9 Cu7 109.56(6) . . ?
Se12 Cu9 Cu7 51.49(4) . . ?
Cu4 Cu9 Cu7 105.56(5) . . ?
Cu10 Cu9 Cu7 59.86(5) . . ?
Cu6 Cu9 Cu7 143.58(5) . . ?
Cu14 Cu9 Cu7 86.70(5) . . ?
Cu12 Cu9 Cu7 85.27(6) . . ?
Cu13 Cu9 Cu7 54.41(5) . . ?
Se2 Cu9 Cu7 147.79(6) . . ?
Se11 Cu9 Cu8 52.24(4) . . ?
Se12 Cu9 Cu8 108.81(6) . . ?
Cu4 Cu9 Cu8 144.67(7) . . ?
Cu10 Cu9 Cu8 87.72(6) . . ?
Cu6 Cu9 Cu8 107.25(6) . . ?
Cu14 Cu9 Cu8 59.00(5) . . ?
Cu12 Cu9 Cu8 55.95(4) . . ?
Cu13 Cu9 Cu8 83.39(5) . . ?
Se2 Cu9 Cu8 154.57(5) . . ?
Cu7 Cu9 Cu8 57.32(4) . . ?
Se4 Cu10 Se7 132.72(7) . . ?
Se4 Cu10 Se12 118.11(6) . . ?
Se7 Cu10 Se12 108.16(6) . . ?
Se4 Cu10 Cu4 59.11(5) . . ?
Se7 Cu10 Cu4 148.95(6) . . ?
Se12 Cu10 Cu4 63.02(6) . . ?
Se4 Cu10 Cu15 112.58(6) . . ?
Se7 Cu10 Cu15 55.91(4) . . ?
Se12 Cu10 Cu15 109.54(5) . . ?
Cu4 Cu10 Cu15 154.15(6) . . ?
Se4 Cu10 Cu12 57.05(4) . . ?
Se7 Cu10 Cu12 111.44(6) . . ?
Se12 Cu10 Cu12 115.28(6) . . ?
Cu4 Cu10 Cu12 98.62(5) . . ?
Cu15 Cu10 Cu12 60.79(5) . . ?
Se4 Cu10 Cu9 78.46(5) . . ?
Se7 Cu10 Cu9 141.25(5) . . ?
Se12 Cu10 Cu9 55.08(5) . . ?
Cu4 Cu10 Cu9 60.82(5) . . ?
Cu15 Cu10 Cu9 94.16(6) . . ?
Cu12 Cu10 Cu9 61.86(5) . . ?
Se4 Cu10 Cu7 138.17(6) . . ?
Se7 Cu10 Cu7 78.94(5) . . ?
Se12 Cu10 Cu7 51.97(4) . . ?
Cu4 Cu10 Cu7 110.32(7) . . ?
Cu15 Cu10 Cu7 57.57(5) . . ?
Cu12 Cu10 Cu7 88.69(5) . . ?
Cu9 Cu10 Cu7 63.30(5) . . ?
Se8 Cu11 Se5 136.02(7) . . ?
Se8 Cu11 Se6 106.09(5) . . ?
Se5 Cu11 Se6 117.12(6) . . ?
Se8 Cu11 Cu3 147.60(5) . . ?
Se5 Cu11 Cu3 59.93(6) . . ?
Se6 Cu11 Cu3 61.86(5) . . ?
Se8 Cu11 Cu8 137.69(5) . . ?
Se5 Cu11 Cu8 78.64(5) . . ?
Se6 Cu11 Cu8 54.86(4) . . ?
Cu3 Cu11 Cu8 62.77(5) . . ?
Se8 Cu11 Cu14 111.25(6) . . ?
Se5 Cu11 Cu14 57.15(4) . . ?
Se6 Cu11 Cu14 115.72(5) . . ?
Cu3 Cu11 Cu14 100.77(5) . . ?
Cu8 Cu11 Cu14 62.22(5) . . ?
Se8 Cu11 Cu13 56.23(4) . . ?
Se5 Cu11 Cu13 113.23(6) . . ?
Se6 Cu11 Cu13 108.18(6) . . ?
Cu3 Cu11 Cu13 153.80(5) . . ?
Cu8 Cu11 Cu13 91.43(5) . . ?
Cu14 Cu11 Cu13 60.05(4) . . ?
Se8 Cu11 Cu7 77.97(5) . . ?
Se5 Cu11 Cu7 136.15(5) . . ?
Se6 Cu11 Cu7 51.49(4) . . ?
Cu3 Cu11 Cu7 108.75(6) . . ?
Cu8 Cu11 Cu7 60.58(4) . . ?
Cu14 Cu11 Cu7 87.99(5) . . ?
Cu13 Cu11 Cu7 56.69(5) . . ?
Se10 Cu12 Se4 131.95(6) . . ?
Se10 Cu12 Se11 117.01(6) . . ?
Se4 Cu12 Se11 110.18(6) . . ?
Se10 Cu12 Cu8 79.36(5) . . ?
Se4 Cu12 Cu8 139.57(7) . . ?
Se11 Cu12 Cu8 54.82(4) . . ?
Se10 Cu12 Cu10 109.52(6) . . ?
Se4 Cu12 Cu10 55.89(4) . . ?
Se11 Cu12 Cu10 113.27(6) . . ?
Cu8 Cu12 Cu10 93.10(5) . . ?
Se10 Cu12 Cu15 55.21(5) . . ?
Se4 Cu12 Cu15 110.40(5) . . ?
Se11 Cu12 Cu15 116.59(5) . . ?
Cu8 Cu12 Cu15 62.54(5) . . ?
Cu10 Cu12 Cu15 59.54(4) . . ?
Se10 Cu12 Cu5 58.08(5) . . ?
Se4 Cu12 Cu5 151.77(5) . . ?
Se11 Cu12 Cu5 62.37(5) . . ?
Cu8 Cu12 Cu5 61.17(4) . . ?
Cu10 Cu12 Cu5 152.07(4) . . ?
Cu15 Cu12 Cu5 96.43(5) . . ?
Se10 Cu12 Cu9 140.23(5) . . ?
Se4 Cu12 Cu9 76.60(5) . . ?
Se11 Cu12 Cu9 54.16(5) . . ?
Cu8 Cu12 Cu9 64.49(5) . . ?
Cu10 Cu12 Cu9 59.32(5) . . ?
Cu15 Cu12 Cu9 91.89(6) . . ?
Cu5 Cu12 Cu9 112.17(6) . . ?
Se9 Cu13 Se8 132.19(6) . . ?
Se9 Cu13 Se12 107.72(5) . . ?
Se8 Cu13 Se12 118.94(6) . . ?
Se9 Cu13 Cu7 138.38(6) . . ?
Se8 Cu13 Cu7 81.93(5) . . ?
Se12 Cu13 Cu7 54.09(4) . . ?
Se9 Cu13 Cu1 147.62(7) . . ?
Se8 Cu13 Cu1 59.48(4) . . ?
Se12 Cu13 Cu1 63.73(5) . . ?
Cu7 Cu13 Cu1 64.41(6) . . ?
Se9 Cu13 Cu11 111.32(6) . . ?
Se8 Cu13 Cu11 55.70(4) . . ?
Se12 Cu13 Cu11 117.59(7) . . ?
Cu7 Cu13 Cu11 64.32(5) . . ?
Cu1 Cu13 Cu11 99.48(6) . . ?
Se9 Cu13 Cu14 56.88(5) . . ?
Se8 Cu13 Cu14 110.67(5) . . ?
Se12 Cu13 Cu14 111.08(5) . . ?
Cu7 Cu13 Cu14 92.33(6) . . ?
Cu1 Cu13 Cu14 155.00(7) . . ?
Cu11 Cu13 Cu14 59.94(5) . . ?
Se9 Cu13 Cu9 76.10(5) . . ?
Se8 Cu13 Cu9 141.39(7) . . ?
Se12 Cu13 Cu9 53.05(4) . . ?
Cu7 Cu13 Cu9 63.23(5) . . ?
Cu1 Cu13 Cu9 113.35(6) . . ?
Cu11 Cu13 Cu9 92.40(6) . . ?
Cu14 Cu13 Cu9 58.17(4) . . ?
Se9 Cu14 Se5 134.90(6) . . ?
Se9 Cu14 Se11 119.04(5) . . ?
Se5 Cu14 Se11 105.32(6) . . ?
Se9 Cu14 Cu6 59.03(5) . . ?
Se5 Cu14 Cu6 149.20(5) . . ?
Se11 Cu14 Cu6 64.15(5) . . ?
Se9 Cu14 Cu11 109.97(6) . . ?
Se5 Cu14 Cu11 55.47(4) . . ?
Se11 Cu14 Cu11 111.78(7) . . ?
Cu6 Cu14 Cu11 154.64(6) . . ?
Se9 Cu14 Cu13 55.30(5) . . ?
Se5 Cu14 Cu13 111.65(5) . . ?
Se11 Cu14 Cu13 117.34(6) . . ?
Cu6 Cu14 Cu13 98.41(5) . . ?
Cu11 Cu14 Cu13 60.02(4) . . ?
Se9 Cu14 Cu9 78.48(5) . . ?
Se5 Cu14 Cu9 139.41(7) . . ?
Se11 Cu14 Cu9 55.01(4) . . ?
Cu6 Cu14 Cu9 60.44(5) . . ?
Cu11 Cu14 Cu9 96.02(5) . . ?
Cu13 Cu14 Cu9 64.00(4) . . ?
Se9 Cu14 Cu8 137.53(6) . . ?
Se5 Cu14 Cu8 75.82(5) . . ?
Se11 Cu14 Cu8 53.45(4) . . ?
Cu6 Cu14 Cu8 112.36(6) . . ?
Cu11 Cu14 Cu8 58.32(5) . . ?
Cu13 Cu14 Cu8 89.15(6) . . ?
Cu9 Cu14 Cu8 64.02(5) . . ?
Se10 Cu15 Se7 131.79(5) . . ?
Se10 Cu15 Se6 108.59(5) . . ?
Se7 Cu15 Se6 118.58(5) . . ?
Se10 Cu15 Cu7 137.47(6) . . ?
Se7 Cu15 Cu7 82.40(6) . . ?
Se6 Cu15 Cu7 54.13(4) . . ?
Se10 Cu15 Cu10 110.57(5) . . ?
Se7 Cu15 Cu10 56.55(5) . . ?
Se6 Cu15 Cu10 116.67(6) . . ?
Cu7 Cu15 Cu10 63.26(5) . . ?
Se10 Cu15 Cu12 56.24(5) . . ?
Se7 Cu15 Cu12 110.99(5) . . ?
Se6 Cu15 Cu12 110.99(6) . . ?
Cu7 Cu15 Cu12 91.31(6) . . ?
Cu10 Cu15 Cu12 59.67(5) . . ?
Se10 Cu15 Cu2 149.65(6) . . ?
Se7 Cu15 Cu2 57.63(4) . . ?
Se6 Cu15 Cu2 64.86(4) . . ?
Cu7 Cu15 Cu2 64.97(5) . . ?
Cu10 Cu15 Cu2 97.96(6) . . ?
Cu12 Cu15 Cu2 153.90(7) . . ?
Se10 Cu15 Cu8 77.24(5) . . ?
Se7 Cu15 Cu8 140.06(7) . . ?
Se6 Cu15 Cu8 53.30(4) . . ?
Cu7 Cu15 Cu8 61.35(5) . . ?
Cu10 Cu15 Cu8 90.30(6) . . ?
Cu12 Cu15 Cu8 57.75(4) . . ?
Cu2 Cu15 Cu8 113.75(5) . . ?
C127 Se1 Cu1 107.9(3) . . ?
C127 Se1 Cu2 106.0(3) . . ?
Cu1 Se1 Cu2 120.73(6) . . ?
C133 Se2 Cu6 104.6(3) . . ?
C133 Se2 Cu4 97.4(4) . . ?
Cu6 Se2 Cu4 120.72(6) . . ?
C133 Se2 Cu9 115.9(5) . . ?
Cu6 Se2 Cu9 60.57(5) . . ?
Cu4 Se2 Cu9 60.26(5) . . ?
C139 Se3 Cu3 98.9(3) . . ?
C139 Se3 Cu5 109.8(4) . . ?
Cu3 Se3 Cu5 114.87(6) . . ?
C145 Se4 Cu10 103.7(3) . . ?
C145 Se4 Cu12 123.7(3) . . ?
Cu10 Se4 Cu12 67.05(4) . . ?
C145 Se4 Cu4 115.7(3) . . ?
Cu10 Se4 Cu4 64.57(5) . . ?
Cu12 Se4 Cu4 109.15(5) . . ?
C151 Se5 Cu11 104.0(3) . . ?
C151 Se5 Cu14 122.8(4) . . ?
Cu11 Se5 Cu14 67.38(5) . . ?
C151 Se5 Cu3 114.5(3) . . ?
Cu11 Se5 Cu3 64.51(5) . . ?
Cu14 Se5 Cu3 111.11(6) . . ?
Cu7 Se6 Cu8 71.76(5) . . ?
Cu7 Se6 Cu15 65.87(5) . . ?
Cu8 Se6 Cu15 69.57(5) . . ?
Cu7 Se6 Cu11 71.11(6) . . ?
Cu8 Se6 Cu11 65.50(5) . . ?
Cu15 Se6 Cu11 124.98(5) . . ?
Cu7 Se6 Cu3 125.55(6) . . ?
Cu8 Se6 Cu3 66.03(4) . . ?
Cu15 Se6 Cu3 124.00(5) . . ?
Cu11 Se6 Cu3 61.05(5) . . ?
Cu7 Se6 Cu2 67.35(6) . . ?
Cu8 Se6 Cu2 125.43(4) . . ?
Cu15 Se6 Cu2 61.59(4) . . ?
Cu11 Se6 Cu2 127.65(6) . . ?
Cu3 Se6 Cu2 166.76(5) . . ?
C157 Se7 Cu15 101.7(3) . . ?
C157 Se7 Cu10 121.7(2) . . ?
Cu15 Se7 Cu10 67.54(5) . . ?
C157 Se7 Cu2 114.9(2) . . ?
Cu15 Se7 Cu2 67.88(4) . . ?
Cu10 Se7 Cu2 112.52(6) . . ?
C163 Se8 Cu11 119.1(3) . . ?
C163 Se8 Cu13 103.1(3) . . ?
Cu11 Se8 Cu13 68.07(5) . . ?
C163 Se8 Cu1 117.4(3) . . ?
Cu11 Se8 Cu1 112.04(5) . . ?
Cu13 Se8 Cu1 65.03(4) . . ?
C169 Se9 Cu13 118.3(3) . . ?
C169 Se9 Cu14 100.9(3) . . ?
Cu13 Se9 Cu14 67.83(6) . . ?
C169 Se9 Cu6 117.3(3) . . ?
Cu13 Se9 Cu6 111.34(7) . . ?
Cu14 Se9 Cu6 65.05(5) . . ?
C175 Se10 Cu15 119.0(3) . . ?
C175 Se10 Cu12 99.2(3) . . ?
Cu15 Se10 Cu12 68.55(5) . . ?
C175 Se10 Cu5 117.4(2) . . ?
Cu15 Se10 Cu5 111.44(6) . . ?
Cu12 Se10 Cu5 67.02(5) . . ?
Cu8 Se11 Cu9 74.56(5) . . ?
Cu8 Se11 Cu12 66.19(5) . . ?
Cu9 Se11 Cu12 68.78(5) . . ?
Cu8 Se11 Cu14 69.06(6) . . ?
Cu9 Se11 Cu14 66.89(5) . . ?
Cu12 Se11 Cu14 123.13(5) . . ?
Cu8 Se11 Cu5 64.86(5) . . ?
Cu9 Se11 Cu5 125.99(6) . . ?
Cu12 Se11 Cu5 63.12(5) . . ?
Cu14 Se11 Cu5 123.22(5) . . ?
Cu8 Se11 Cu6 123.32(6) . . ?
Cu9 Se11 Cu6 62.88(5) . . ?
Cu12 Se11 Cu6 122.89(5) . . ?
Cu14 Se11 Cu6 60.95(5) . . ?
Cu5 Se11 Cu6 170.71(4) . . ?
Cu7 Se12 Cu9 74.48(6) . . ?
Cu7 Se12 Cu13 65.29(6) . . ?
Cu9 Se12 Cu13 70.73(5) . . ?
Cu7 Se12 Cu10 69.87(5) . . ?
Cu9 Se12 Cu10 66.16(5) . . ?
Cu13 Se12 Cu10 123.92(5) . . ?
Cu7 Se12 Cu4 123.85(6) . . ?
Cu9 Se12 Cu4 63.37(4) . . ?
Cu13 Se12 Cu4 125.37(5) . . ?
Cu10 Se12 Cu4 60.25(5) . . ?
Cu7 Se12 Cu1 66.84(5) . . ?
Cu9 Se12 Cu1 126.70(5) . . ?
Cu13 Se12 Cu1 60.56(4) . . ?
Cu10 Se12 Cu1 126.45(6) . . ?
Cu4 Se12 Cu1 168.68(5) . . ?
C8 P1 C1 105.8(5) . . ?
C8 P1 C15 104.5(5) . . ?
C1 P1 C15 102.3(5) . . ?
C8 P1 Cu1 113.9(4) . . ?
C1 P1 Cu1 110.9(4) . . ?
C15 P1 Cu1 118.2(4) . . ?
C36 P2 C29 102.6(5) . . ?
C36 P2 C22 104.3(4) . . ?
C29 P2 C22 103.2(4) . . ?
C36 P2 Cu2 112.3(4) . . ?
C29 P2 Cu2 117.2(3) . . ?
C22 P2 Cu2 115.6(4) . . ?
C57 P3 C43 101.1(5) . . ?
C57 P3 C50 103.7(5) . . ?
C43 P3 C50 104.4(4) . . ?
C57 P3 Cu3 115.3(3) . . ?
C43 P3 Cu3 113.3(3) . . ?
C50 P3 Cu3 117.2(3) . . ?
C78 P4 C64 104.4(5) . . ?
C78 P4 C71 103.8(5) . . ?
C64 P4 C71 104.1(6) . . ?
C78 P4 Cu4 111.3(4) . . ?
C64 P4 Cu4 116.3(3) . . ?
C71 P4 Cu4 115.5(4) . . ?
C92 P5 C99 104.3(5) . . ?
C92 P5 C85 103.1(4) . . ?
C99 P5 C85 103.6(4) . . ?
C92 P5 Cu5 109.9(2) . . ?
C99 P5 Cu5 114.6(3) . . ?
C85 P5 Cu5 119.8(3) . . ?
C120 P6 C106 103.0(5) . . ?
C120 P6 C113 103.8(4) . . ?
C106 P6 C113 104.6(4) . . ?
C120 P6 Cu6 117.1(3) . . ?
C106 P6 Cu6 111.1(3) . . ?
C113 P6 Cu6 115.7(3) . . ?
C4 S1 C7 100.2(8) . . ?
C11 S2 C14 103.5(7) . . ?
C18 S3 C21 98(5) . . ?
C25 S4 C28 101.5(8) . . ?
C32 S5 C35 102.0(8) . . ?
C39 S6 C42 102.1(7) . . ?
C49 S7 C46 102(2) . . ?
C53 S8 C56 103.1(6) . . ?
C60 S9 C63 105.9(11) . . ?
C67 S10 C70 109.0(15) . . ?
C77 S11 C74 100.6(18) . . ?
C81 S12 C84 103.2(8) . . ?
C91 S13 C88 105.3(6) . . ?
C95 S14 C98 100.3(8) . . ?
C102 S15 C105 102.8(6) . . ?
C109 S16 C112 106(2) . . ?
C116 S17 C119 102.7(9) . . ?
C126 S18 C123 105.7(6) . . ?
C2 C1 C6 118.2(9) . . ?
C2 C1 P1 124.9(9) . . ?
C6 C1 P1 116.8(8) . . ?
C1 C2 C3 119.7(11) . . ?
C4 C3 C2 123.1(13) . . ?
C3 C4 C5 118.6(10) . . ?
C3 C4 S1 125.7(10) . . ?
C5 C4 S1 115.6(9) . . ?
C6 C5 C4 119.1(11) . . ?
C1 C6 C5 120.9(11) . . ?
C9 C8 C13 118.2(11) . . ?
C9 C8 P1 120.2(9) . . ?
C13 C8 P1 121.7(10) . . ?
C8 C9 C10 121.6(13) . . ?
C11 C10 C9 118.8(15) . . ?
C10 C11 C12 121.1(11) . . ?
C10 C11 S2 123.1(12) . . ?
C12 C11 S2 115.8(10) . . ?
C13 C12 C11 117.2(14) . . ?
C12 C13 C8 123.0(16) . . ?
C20 C15 C16 119.1(14) . . ?
C20 C15 P1 123.1(10) . . ?
C16 C15 P1 117.6(11) . . ?
C17 C16 C15 119.6(13) . . ?
C16 C17 C18 120.7(12) . . ?
C19 C18 C17 119.1(16) . . ?
C19 C18 S3 120.1(16) . . ?
C17 C18 S3 120.8(11) . . ?
C18 C19 C20 120.5(18) . . ?
C19 C20 C15 120.9(13) . . ?
C27 C22 C23 121.3(9) . . ?
C27 C22 P2 118.0(8) . . ?
C23 C22 P2 120.6(10) . . ?
C22 C23 C24 118.2(15) . . ?
C23 C24 C25 119.6(13) . . ?
C26 C25 C24 120.3(9) . . ?
C26 C25 S4 126.1(12) . . ?
C24 C25 S4 113.4(10) . . ?
C25 C26 C27 120.7(13) . . ?
C22 C27 C26 119.8(11) . . ?
C34 C29 C30 117.5(10) . . ?
C34 C29 P2 117.5(9) . . ?
C30 C29 P2 125.0(7) . . ?
C31 C30 C29 121.3(10) . . ?
C30 C31 C32 119.4(12) . . ?
C33 C32 C31 119.7(10) . . ?
C33 C32 S5 124.3(8) . . ?
C31 C32 S5 116.0(10) . . ?
C32 C33 C34 120.3(10) . . ?
C33 C34 C29 121.7(12) . . ?
C37 C36 C41 117.1(9) . . ?
C37 C36 P2 120.2(6) . . ?
C41 C36 P2 122.5(7) . . ?
C38 C37 C36 122.7(8) . . ?
C37 C38 C39 119.9(9) . . ?
C40 C39 C38 117.6(10) . . ?
C40 C39 S6 126.6(8) . . ?
C38 C39 S6 115.7(8) . . ?
C41 C40 C39 121.7(9) . . ?
C40 C41 C36 120.9(9) . . ?
C48 C43 C44 118.4(10) . . ?
C48 C43 P3 119.9(9) . . ?
C44 C43 P3 121.5(10) . . ?
C45 C44 C43 120.2(15) . . ?
C46 C45 C44 120.7(15) . . ?
C45 C46 C47 119.2(12) . . ?
C45 C46 S7 123.0(13) . . ?
C47 C46 S7 117.7(13) . . ?
C48 C47 C46 120.9(15) . . ?
C43 C48 C47 120.5(14) . . ?
C55 C50 C51 119.7(9) . . ?
C55 C50 P3 117.4(6) . . ?
C51 C50 P3 122.9(8) . . ?
C50 C51 C52 120.5(10) . . ?
C53 C52 C51 119.6(10) . . ?
C52 C53 C54 120.2(9) . . ?
C52 C53 S8 124.1(8) . . ?
C54 C53 S8 115.7(8) . . ?
C53 C54 C55 119.9(9) . . ?
C50 C55 C54 119.9(8) . . ?
C58 C57 C62 116.4(13) . . ?
C58 C57 P3 124.1(10) . . ?
C62 C57 P3 119.2(9) . . ?
C59 C58 C57 122.7(15) . . ?
C58 C59 C60 120.8(13) . . ?
C61 C60 C59 116.7(16) . . ?
C61 C60 S9 126.6(13) . . ?
C59 C60 S9 116.5(11) . . ?
C62 C61 C60 122.5(14) . . ?
C61 C62 C57 120.9(12) . . ?
C69 C64 C65 116.4(13) . . ?
C69 C64 P4 124.5(10) . . ?
C65 C64 P4 119.2(9) . . ?
C66 C65 C64 119.2(13) . . ?
C65 C66 C67 124.7(15) . . ?
C66 C67 C68 115.8(15) . . ?
C66 C67 S10 120.4(13) . . ?
C68 C67 S10 123.5(11) . . ?
C69 C68 C67 121.3(12) . . ?
C68 C69 C64 122.2(13) . . ?
C72 C71 C76 118.6(12) . . ?
C72 C71 P4 123.9(9) . . ?
C76 C71 P4 117.4(8) . . ?
C73 C72 C71 121.3(12) . . ?
C72 C73 C74 120.8(13) . . ?
C75 C74 C73 117.1(15) . . ?
C75 C74 S11 124.2(12) . . ?
C73 C74 S11 118.6(13) . . ?
C76 C75 C74 121.6(12) . . ?
C75 C76 C71 120.6(11) . . ?
C83 C78 C79 117.3(9) . . ?
C83 C78 P4 119.6(8) . . ?
C79 C78 P4 122.8(9) . . ?
C80 C79 C78 121.1(13) . . ?
C81 C80 C79 119.7(14) . . ?
C82 C81 C80 121.0(10) . . ?
C82 C81 S12 124.5(12) . . ?
C80 C81 S12 114.0(11) . . ?
C81 C82 C83 119.4(13) . . ?
C82 C83 C78 121.4(13) . . ?
C86 C85 C90 118.1(7) . . ?
C86 C85 P5 118.4(6) . . ?
C90 C85 P5 122.8(7) . . ?
C87 C86 C85 119.9(9) . . ?
C86 C87 C88 121.6(11) . . ?
C89 C88 C87 118.8(8) . . ?
C89 C88 S13 125.6(7) . . ?
C87 C88 S13 115.5(9) . . ?
C88 C89 C90 119.3(7) . . ?
C85 C90 C89 121.7(8) . . ?
C93 C92 C97 116.4(9) . . ?
C93 C92 P5 117.2(6) . . ?
C97 C92 P5 126.2(6) . . ?
C94 C93 C92 121.1(8) . . ?
C93 C94 C95 120.9(8) . . ?
C96 C95 C94 117.6(10) . . ?
C96 C95 S14 123.1(7) . . ?
C94 C95 S14 119.3(7) . . ?
C97 C96 C95 120.9(8) . . ?
C96 C97 C92 123.1(8) . . ?
C104 C99 C100 118.5(10) . . ?
C104 C99 P5 117.3(8) . . ?
C100 C99 P5 124.2(9) . . ?
C99 C100 C101 121.0(11) . . ?
C102 C101 C100 120.5(9) . . ?
C101 C102 C103 118.9(13) . . ?
C101 C102 S15 124.6(8) . . ?
C103 C102 S15 116.5(12) . . ?
C104 C103 C102 118.9(17) . . ?
C99 C104 C103 122.0(11) . . ?
C111 C106 C107 119.7(12) . . ?
C111 C106 P6 117.6(9) . . ?
C107 C106 P6 122.7(8) . . ?
C106 C107 C108 121.0(10) . . ?
C107 C108 C109 121.1(12) . . ?
C108 C109 C110 118.4(13) . . ?
C108 C109 S16 118.1(11) . . ?
C110 C109 S16 123.5(10) . . ?
C109 C110 C111 120.4(12) . . ?
C106 C111 C110 119.2(12) . . ?
C118 C113 C114 119.2(9) . . ?
C118 C113 P6 123.4(9) . . ?
C114 C113 P6 117.4(7) . . ?
C113 C114 C115 122.0(13) . . ?
C114 C115 C116 117.3(16) . . ?
C117 C116 C115 121.5(11) . . ?
C117 C116 S17 124.3(9) . . ?
C115 C116 S17 114.2(12) . . ?
C116 C117 C118 120.5(10) . . ?
C113 C118 C117 119.4(12) . . ?
C125 C120 C121 117.6(9) . . ?
C125 C120 P6 117.8(7) . . ?
C121 C120 P6 124.6(6) . . ?
C120 C121 C122 122.2(8) . . ?
C123 C122 C121 118.4(9) . . ?
C124 C123 C122 119.2(9) . . ?
C124 C123 S18 117.8(8) . . ?
C122 C123 S18 123.0(9) . . ?
C123 C124 C125 120.9(10) . . ?
C120 C125 C124 121.5(11) . . ?
C128 C127 C132 119.8(8) . . ?
C128 C127 Se1 119.2(8) . . ?
C132 C127 Se1 120.9(8) . . ?
C127 C128 C129 122.0(12) . . ?
C128 C129 C130 117.6(12) . . ?
C131 C130 C129 122.2(9) . . ?
C130 C131 C132 118.3(13) . . ?
C127 C132 C131 120.1(12) . . ?
C138 C133 C134 120.4(13) . . ?
C138 C133 Se2 122.1(8) . . ?
C134 C133 Se2 117.5(14) . . ?
C133 C134 C135 118.8(19) . . ?
C134 C135 C136 119.2(14) . . ?
C137 C136 C135 119.0(15) . . ?
C136 C137 C138 122(2) . . ?
C133 C138 C137 120.5(15) . . ?
C144 C139 C140 125.0(14) . . ?
C144 C139 Se3 123.0(12) . . ?
C140 C139 Se3 112.0(14) . . ?
C139 C140 C141 114(2) . . ?
C142 C141 C140 118(2) . . ?
C141 C142 C143 134(3) . . ?
C142 C143 C144 112(3) . . ?
C139 C144 C143 117(2) . . ?
C150 C145 C146 119.9(9) . . ?
C150 C145 Se4 124.1(7) . . ?
C146 C145 Se4 116.1(8) . . ?
C147 C146 C145 119.6(11) . . ?
C148 C147 C146 120.4(9) . . ?
C147 C148 C149 120.8(11) . . ?
C148 C149 C150 118.3(11) . . ?
C145 C150 C149 121.0(9) . . ?
C152 C151 C156 121.4(10) . . ?
C152 C151 Se5 116.8(8) . . ?
C156 C151 Se5 121.4(8) . . ?
C151 C152 C153 117.7(13) . . ?
C154 C153 C152 121.9(13) . . ?
C155 C154 C153 119.4(12) . . ?
C154 C155 C156 121.0(12) . . ?
C151 C156 C155 118.3(11) . . ?
C162 C157 C158 118.6(10) . . ?
C162 C157 Se7 123.5(7) . . ?
C158 C157 Se7 117.8(9) . . ?
C159 C158 C157 120.3(13) . . ?
C158 C159 C160 120.9(12) . . ?
C161 C160 C159 118.8(13) . . ?
C160 C161 C162 120.7(13) . . ?
C161 C162 C157 120.7(10) . . ?
C168 C163 C164 120.1(12) . . ?
C168 C163 Se8 123.1(7) . . ?
C164 C163 Se8 116.6(10) . . ?
C165 C164 C163 119.2(14) . . ?
C166 C165 C164 121.5(10) . . ?
C165 C166 C167 118.9(15) . . ?
C168 C167 C166 119.9(15) . . ?
C163 C168 C167 120.4(10) . . ?
C174 C169 C170 119.8(10) . . ?
C174 C169 Se9 117.8(8) . . ?
C170 C169 Se9 122.3(9) . . ?
C169 C170 C171 119.7(13) . . ?
C170 C171 C172 119.7(11) . . ?
C173 C172 C171 120.6(15) . . ?
C174 C173 C172 116.9(19) . . ?
C169 C174 C173 123.1(12) . . ?
C176 C175 C180 120.5(8) . . ?
C176 C175 Se10 122.2(7) . . ?
C180 C175 Se10 117.2(6) . . ?
C175 C176 C177 119.8(10) . . ?
C178 C177 C176 120.4(9) . . ?
C179 C178 C177 119.0(10) . . ?
C178 C179 C180 120.6(11) . . ?
C175 C180 C179 119.6(9) . . ?
C184 O1 C181 102.4(15) . . ?
C182 C181 O1 108.2(17) . . ?
C181 C182 C183 108.1(14) . . ?
C184 C183 C182 106.9(14) . . ?
C183 C184 O1 110.8(13) . . ?
C188 O2 C185 97.7(15) . . ?
C186 C185 O2 108.3(16) . . ?
C185 C186 C187 107.6(16) . . ?
C188 C187 C186 103.4(16) . . ?
C187 C188 O2 106.4(19) . . ?
C192 O3 C189 102.2(17) . . ?
C190 C189 O3 106.2(16) . . ?
C189 C190 C191 109.4(17) . . ?
C192 C191 C190 105.4(16) . . ?
C191 C192 O3 109.9(18) . . ?
C196 O4 C193 102.0(16) . . ?
C194 C193 O4 107.8(18) . . ?
C193 C194 C195 107.2(18) . . ?
C196 C195 C194 107.9(17) . . ?
C195 C196 O4 108.9(18) . . ?
C200 O5 C197 98(2) . . ?
C198 C197 O5 105(2) . . ?
C197 C198 C199 106.0(18) . . ?
C200 C199 C198 106(2) . . ?
C199 C200 O5 105(2) . . ?
C201 O6 C204 110(3) . . ?
C202 C201 C02B 48(3) . . ?
C202 C201 O6 98(4) . . ?
C02B C201 O6 99(4) . . ?
C02B C202 C203 79(5) . . ?
C02B C202 C201 69(4) . . ?
C203 C202 C201 115(4) . . ?
C202 C02B C201 63(3) . . ?
C202 C02B C203 54(3) . . ?
C201 C02B C203 97(3) . . ?
C202 C203 C02B 47(4) . . ?
C202 C203 C204 125(8) . . ?
C02B C203 C204 100(6) . . ?
C203 C204 O6 80(7) . . ?
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 P1 2.251(3) . ?
Cu1 Se1 2.426(2) . ?
Cu1 Se8 2.5199(15) . ?
Cu1 Cu13 2.6519(16) . ?
Cu1 Se12 2.7306(14) . ?
Cu1 Cu7 2.8112(19) . ?
Cu2 P2 2.252(3) . ?
Cu2 Se1 2.4275(18) . ?
Cu2 Se7 2.4927(13) . ?
Cu2 Cu15 2.7341(15) . ?
Cu2 Se6 2.8139(16) . ?
Cu2 Cu7 2.884(2) . ?
Cu3 P3 2.242(2) . ?
Cu3 Se3 2.4263(15) . ?
Cu3 Se5 2.517(2) . ?
Cu3 Cu11 2.6253(19) . ?
Cu3 Se6 2.6455(15) . ?
Cu3 Cu8 2.7504(14) . ?
Cu4 P4 2.232(3) . ?
Cu4 Se2 2.4327(19) . ?
Cu4 Se4 2.489(2) . ?
Cu4 Cu10 2.619(2) . ?
Cu4 Se12 2.6885(14) . ?
Cu4 Cu9 2.6925(15) . ?
Cu5 P5 2.243(2) . ?
Cu5 Se3 2.4305(13) . ?
Cu5 Se10 2.5156(17) . ?
Cu5 Se11 2.7100(19) . ?
Cu5 Cu12 2.7285(16) . ?
Cu5 Cu8 2.7415(17) . ?
Cu6 P6 2.242(3) . ?
Cu6 Se2 2.4202(15) . ?
Cu6 Se9 2.5190(16) . ?
Cu6 Cu14 2.6636(16) . ?
Cu6 Cu9 2.700(2) . ?
Cu6 Se11 2.742(2) . ?
Cu7 Se12 2.3385(15) . ?
Cu7 Se6 2.3392(15) . ?
Cu7 Cu13 2.623(2) . ?
Cu7 Cu15 2.634(2) . ?
Cu7 Cu8 2.7701(18) . ?
Cu7 Cu10 2.7874(14) . ?
Cu7 Cu11 2.8284(16) . ?
Cu7 Cu9 2.8796(19) . ?
Cu8 Se11 2.3752(15) . ?
Cu8 Se6 2.3866(14) . ?
Cu8 Cu11 2.6559(15) . ?
Cu8 Cu12 2.6585(14) . ?
Cu8 Cu14 2.761(2) . ?
Cu8 Cu15 2.7894(19) . ?
Cu8 Cu9 2.8960(18) . ?
Cu9 Se11 2.4058(15) . ?
Cu9 Se12 2.4189(14) . ?
Cu9 Cu10 2.698(2) . ?
Cu9 Cu14 2.7010(16) . ?
Cu9 Cu12 2.767(2) . ?
Cu9 Cu13 2.8573(16) . ?
Cu9 Se2 2.8768(18) . ?
Cu10 Se4 2.4135(14) . ?
Cu10 Se7 2.4199(17) . ?
Cu10 Se12 2.5222(18) . ?
Cu10 Cu15 2.6805(16) . ?
Cu10 Cu12 2.6842(17) . ?
Cu11 Se8 2.3955(16) . ?
Cu11 Se5 2.3988(15) . ?
Cu11 Se6 2.519(2) . ?
Cu11 Cu14 2.6877(17) . ?
Cu11 Cu13 2.6898(17) . ?
Cu12 Se10 2.4245(18) . ?
Cu12 Se4 2.4461(13) . ?
Cu12 Se11 2.4907(18) . ?
Cu12 Cu15 2.7143(16) . ?
Cu13 Se9 2.3885(18) . ?
Cu13 Se8 2.4106(13) . ?
Cu13 Se12 2.5160(15) . ?
Cu13 Cu14 2.6906(16) . ?
Cu14 Se9 2.4332(18) . ?
Cu14 Se5 2.4461(14) . ?
Cu14 Se11 2.4931(15) . ?
Cu15 Se10 2.3950(15) . ?
Cu15 Se7 2.4022(14) . ?
Cu15 Se6 2.5000(13) . ?
Se1 C127 1.931(7) . ?
Se2 C133 1.965(12) . ?
Se3 C139 1.938(13) . ?
Se4 C145 1.944(9) . ?
Se5 C151 1.964(9) . ?
Se7 C157 1.934(9) . ?
Se8 C163 1.948(12) . ?
Se9 C169 1.933(9) . ?
Se10 C175 1.945(8) . ?
P1 C8 1.833(10) . ?
P1 C1 1.836(9) . ?
P1 C15 1.856(14) . ?
P2 C36 1.824(9) . ?
P2 C29 1.830(11) . ?
P2 C22 1.844(8) . ?
P3 C57 1.822(14) . ?
P3 C43 1.826(10) . ?
P3 C50 1.841(10) . ?
P4 C78 1.808(8) . ?
P4 C64 1.814(13) . ?
P4 C71 1.814(13) . ?
P5 C92 1.801(11) . ?
P5 C99 1.831(10) . ?
P5 C85 1.832(7) . ?
P6 C120 1.826(10) . ?
P6 C106 1.830(12) . ?
P6 C113 1.838(9) . ?
S1 C4 1.772(10) . ?
S1 C7 1.83(2) . ?
S2 C11 1.779(11) . ?
S2 C14 1.81(2) . ?
S3 C18 1.758(18) . ?
S3 C21 1.80(7) . ?
S4 C25 1.766(10) . ?
S4 C28 1.81(2) . ?
S5 C32 1.773(11) . ?
S5 C35 1.83(2) . ?
S6 C39 1.761(12) . ?
S6 C42 1.822(16) . ?
S7 C49 1.69(10) . ?
S7 C46 1.776(13) . ?
S8 C53 1.769(11) . ?
S8 C56 1.847(18) . ?
S9 C60 1.749(19) . ?
S9 C63 1.80(3) . ?
S10 C67 1.756(18) . ?
S10 C70 1.78(3) . ?
S11 C77 1.69(3) . ?
S11 C74 1.75(2) . ?
S12 C81 1.781(11) . ?
S12 C84 1.81(2) . ?
S13 C91 1.753(12) . ?
S13 C88 1.777(9) . ?
S14 C95 1.764(12) . ?
S14 C98 1.818(16) . ?
S15 C102 1.788(11) . ?
S15 C105 1.817(14) . ?
S16 C109 1.754(14) . ?
S16 C112 1.76(3) . ?
S17 C116 1.782(11) . ?
S17 C119 1.85(3) . ?
S18 C126 1.715(16) . ?
S18 C123 1.759(11) . ?
C1 C2 1.374(16) . ?
C1 C6 1.386(16) . ?
C2 C3 1.396(15) . ?
C3 C4 1.31(2) . ?
C4 C5 1.412(19) . ?
C5 C6 1.399(13) . ?
C8 C9 1.351(19) . ?
C8 C13 1.429(18) . ?
C9 C10 1.412(15) . ?
C10 C11 1.39(2) . ?
C11 C12 1.43(2) . ?
C12 C13 1.357(18) . ?
C15 C20 1.38(2) . ?
C15 C16 1.389(14) . ?
C16 C17 1.389(19) . ?
C17 C18 1.39(2) . ?
C18 C19 1.37(2) . ?
C19 C20 1.38(3) . ?
C22 C27 1.368(17) . ?
C22 C23 1.403(18) . ?
C23 C24 1.412(13) . ?
C24 C25 1.43(2) . ?
C25 C26 1.34(2) . ?
C26 C27 1.418(12) . ?
C29 C34 1.392(13) . ?
C29 C30 1.408(18) . ?
C30 C31 1.388(16) . ?
C31 C32 1.411(15) . ?
C32 C33 1.374(19) . ?
C33 C34 1.389(15) . ?
C36 C37 1.392(13) . ?
C36 C41 1.430(11) . ?
C37 C38 1.371(15) . ?
C38 C39 1.429(13) . ?
C39 C40 1.408(15) . ?
C40 C41 1.360(14) . ?
C43 C48 1.355(19) . ?
C43 C44 1.406(15) . ?
C44 C45 1.388(18) . ?
C45 C46 1.32(3) . ?
C46 C47 1.40(2) . ?
C47 C48 1.367(19) . ?
C50 C55 1.390(13) . ?
C50 C51 1.392(11) . ?
C51 C52 1.414(15) . ?
C52 C53 1.385(16) . ?
C53 C54 1.392(13) . ?
C54 C55 1.419(13) . ?
C57 C58 1.396(13) . ?
C57 C62 1.423(17) . ?
C58 C59 1.37(3) . ?
C59 C60 1.41(3) . ?
C60 C61 1.40(2) . ?
C61 C62 1.36(2) . ?
C64 C69 1.391(16) . ?
C64 C65 1.427(19) . ?
C65 C66 1.35(2) . ?
C66 C67 1.36(2) . ?
C67 C68 1.40(2) . ?
C68 C69 1.36(2) . ?
C71 C72 1.405(14) . ?
C71 C76 1.416(13) . ?
C72 C73 1.37(2) . ?
C73 C74 1.45(2) . ?
C74 C75 1.40(2) . ?
C75 C76 1.39(2) . ?
C78 C83 1.412(18) . ?
C78 C79 1.414(16) . ?
C79 C80 1.391(13) . ?
C80 C81 1.39(2) . ?
C81 C82 1.37(2) . ?
C82 C83 1.401(13) . ?
C85 C86 1.380(14) . ?
C85 C90 1.382(10) . ?
C86 C87 1.365(13) . ?
C87 C88 1.406(14) . ?
C88 C89 1.350(15) . ?
C89 C90 1.402(10) . ?
C92 C93 1.408(10) . ?
C92 C97 1.416(12) . ?
C93 C94 1.398(17) . ?
C94 C95 1.415(14) . ?
C95 C96 1.410(11) . ?
C96 C97 1.356(17) . ?
C99 C104 1.36(2) . ?
C99 C100 1.363(15) . ?
C100 C101 1.389(14) . ?
C101 C102 1.367(18) . ?
C102 C103 1.400(17) . ?
C103 C104 1.38(2) . ?
C106 C111 1.384(15) . ?
C106 C107 1.385(15) . ?
C107 C108 1.39(2) . ?
C108 C109 1.391(18) . ?
C109 C110 1.39(2) . ?
C110 C111 1.44(2) . ?
C113 C118 1.381(12) . ?
C113 C114 1.39(2) . ?
C114 C115 1.399(18) . ?
C115 C116 1.41(2) . ?
C116 C117 1.35(2) . ?
C117 C118 1.418(14) . ?
C120 C125 1.367(12) . ?
C120 C121 1.397(14) . ?
C121 C122 1.406(15) . ?
C122 C123 1.395(14) . ?
C123 C124 1.385(19) . ?
C124 C125 1.390(17) . ?
C127 C128 1.381(15) . ?
C127 C132 1.404(15) . ?
C128 C129 1.385(12) . ?
C129 C130 1.42(2) . ?
C130 C131 1.39(2) . ?
C131 C132 1.414(12) . ?
C133 C138 1.35(2) . ?
C133 C134 1.383(16) . ?
C134 C135 1.42(2) . ?
C135 C136 1.43(3) . ?
C136 C137 1.32(3) . ?
C137 C138 1.403(16) . ?
C139 C144 1.28(3) . ?
C139 C140 1.45(2) . ?
C140 C141 1.49(3) . ?
C141 C142 1.13(4) . ?
C142 C143 1.42(4) . ?
C143 C144 1.51(3) . ?
C145 C150 1.376(14) . ?
C145 C146 1.400(12) . ?
C146 C147 1.397(17) . ?
C147 C148 1.373(19) . ?
C148 C149 1.406(16) . ?
C149 C150 1.409(16) . ?
C151 C152 1.372(16) . ?
C151 C156 1.384(14) . ?
C152 C153 1.403(19) . ?
C153 C154 1.36(2) . ?
C154 C155 1.35(2) . ?
C155 C156 1.409(14) . ?
C157 C162 1.398(15) . ?
C157 C158 1.403(12) . ?
C158 C159 1.38(2) . ?
C159 C160 1.40(2) . ?
C160 C161 1.384(18) . ?
C161 C162 1.387(18) . ?
C163 C168 1.362(18) . ?
C163 C164 1.403(11) . ?
C164 C165 1.386(19) . ?
C165 C166 1.37(2) . ?
C166 C167 1.401(15) . ?
C167 C168 1.397(18) . ?
C169 C174 1.37(2) . ?
C169 C170 1.394(13) . ?
C170 C171 1.410(17) . ?
C171 C172 1.42(3) . ?
C172 C173 1.42(2) . ?
C173 C174 1.41(2) . ?
C175 C176 1.380(11) . ?
C175 C180 1.391(14) . ?
C176 C177 1.402(13) . ?
C177 C178 1.398(18) . ?
C178 C179 1.394(16) . ?
C179 C180 1.400(14) . ?
O1 C184 1.48(2) . ?
O1 C181 1.52(2) . ?
C181 C182 1.39(2) . ?
C182 C183 1.50(2) . ?
C183 C184 1.379(17) . ?
O2 C188 1.52(2) . ?
O2 C185 1.53(2) . ?
C185 C186 1.39(2) . ?
C186 C187 1.51(2) . ?
C187 C188 1.38(2) . ?
O3 C192 1.50(2) . ?
O3 C189 1.51(2) . ?
C189 C190 1.38(2) . ?
C190 C191 1.50(2) . ?
C191 C192 1.40(2) . ?
O4 C196 1.50(2) . ?
O4 C193 1.52(2) . ?
C193 C194 1.38(2) . ?
C194 C195 1.50(2) . ?
C195 C196 1.38(2) . ?
O5 C200 1.49(2) . ?
O5 C197 1.51(2) . ?
C197 C198 1.40(2) . ?
C198 C199 1.51(2) . ?
C199 C200 1.39(2) . ?
O6 C201 1.58(5) . ?
O6 C204 1.96(17) . ?
C201 C202 1.44(6) . ?
C201 C02B 1.50(8) . ?
C202 C02B 1.21(5) . ?
C202 C203 1.33(9) . ?
C02B C203 1.61(9) . ?
C203 C204 1.69(10) . ?
