#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/87/4118743.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_4118743
loop_
_publ_author_name
'Oanh P. Lam'
'Sebastian M. Franke'
'Frank W. Heinemann'
'Karsten Meyer'
_publ_section_title
;
 Reactivity of U-E-U (E = S, Se) Toward CO2, CS2, and COS: New
 Mixed-Carbonate Complexes of the Types U-CO2E-U (E = S, Se), U-CS2E-U (E
 = O, Se), and U-COSSe-U
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16877
_journal_page_last               16881
_journal_paper_doi               10.1021/ja307539w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C117 H152 N2 O11 S Se U2, 1.5(C4 H10 O2)'
_chemical_formula_sum            'C123 H167 N2 O14 S Se U2'
_chemical_formula_weight         2484.67
_chemical_name_systematic
; 
 ? 
;
_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                103.379(3)
_cell_angle_beta                 100.659(3)
_cell_angle_gamma                100.116(3)
_cell_formula_units_Z            2
_cell_length_a                   12.851(2)
_cell_length_b                   18.369(3)
_cell_length_c                   24.729(4)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.24
_cell_volume                     5433.5(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76302
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       prism
_exptl_crystal_F_000             2530
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         5.269
_refine_diff_density_min         -4.985
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.00523(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.692
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1328
_refine_ls_number_reflns         22921
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.686
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0340P)²+18.3748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                17911
_reflns_number_total             22921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307539w_si_006.cif
_cod_data_source_block           sf1107_new_a
_cod_original_cell_volume        5433.2(14)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4118743
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
U1 U 0.05990(3) -1.02993(2) 0.259203(16) 0.01578(12) Uani 1 1 d . . .
U2 U 0.28078(3) -0.66860(2) 0.239000(16) 0.01608(12) Uani 1 1 d . . .
Se1 Se 0.1950(4) -0.9409(3) 0.19841(12) 0.0206(7) Uani 0.578(6) 1 d PU A 1
S1 S 0.041(2) -0.868(2) 0.2696(14) 0.0196(13) Uani 0.578(6) 1 d PU A 1
S1A S 0.2075(15) -0.9296(11) 0.2132(6) 0.0206(7) Uani 0.422(6) 1 d PU A 2
Se1A Se 0.0252(10) -0.8725(11) 0.2634(7) 0.0196(13) Uani 0.422(6) 1 d PU A 2
O1 O -0.0519(6) -1.0818(4) 0.1762(3) 0.0199(16) Uani 1 1 d . A .
O2 O 0.1762(5) -1.1016(4) 0.2619(3) 0.0188(16) Uani 1 1 d . A .
O3 O -0.0385(5) -1.0199(4) 0.3219(3) 0.0143(14) Uani 1 1 d . A .
O4 O 0.2127(5) -0.9606(4) 0.3503(3) 0.0213(16) Uani 1 1 d . A .
O5 O 0.4575(6) -0.9032(5) 0.4000(3) 0.0306(19) Uani 1 1 d . . .
O6 O 0.4191(5) -0.6980(4) 0.2870(3) 0.0189(16) Uani 1 1 d . . .
O7 O 0.3746(5) -0.5523(4) 0.2637(3) 0.0148(14) Uani 1 1 d . . .
O8 O 0.1413(5) -0.6173(4) 0.2346(3) 0.0170(15) Uani 1 1 d . . .
O9 O 0.3699(6) -0.7253(5) 0.1580(3) 0.0264(18) Uani 1 1 d . . .
O10 O 0.1670(5) -0.7102(4) 0.1321(3) 0.0230(17) Uani 1 1 d . . .
O11 O 0.1814(6) -0.7915(4) 0.2282(3) 0.0231(17) Uani 1 1 d . A .
N1 N -0.0358(6) -1.1663(5) 0.2566(3) 0.0117(17) Uani 1 1 d . A .
N2 N 0.2697(6) -0.6241(5) 0.3424(3) 0.0121(16) Uani 1 1 d U . .
C1 C -0.0366(7) -1.2222(6) 0.2016(4) 0.014(2) Uani 1 1 d . . .
H1A H -0.0555 -1.2749 0.2058 0.017 Uiso 1 1 calc R A .
H1B H 0.0379 -1.2138 0.1952 0.017 Uiso 1 1 calc R . .
C2 C -0.1139(8) -1.2174(6) 0.1495(4) 0.020(2) Uani 1 1 d . A .
C3 C -0.1172(8) -1.1469(6) 0.1375(4) 0.019(2) Uani 1 1 d . . .
C4 C -0.1904(9) -1.1454(7) 0.0874(4) 0.023(2) Uani 1 1 d . A .
C5 C -0.2541(9) -1.2177(7) 0.0520(4) 0.023(2) Uani 1 1 d . . .
H5A H -0.3045 -1.2181 0.0185 0.028 Uiso 1 1 calc R A .
C6 C -0.2478(9) -1.2865(7) 0.0627(5) 0.025(2) Uani 1 1 d . A .
C7 C -0.1768(9) -1.2854(7) 0.1126(4) 0.025(3) Uani 1 1 d . . .
H7A H -0.1716 -1.3324 0.1215 0.030 Uiso 1 1 calc R A .
C8 C 0.0230(7) -1.1890(6) 0.3067(4) 0.015(2) Uani 1 1 d . . .
H8A H -0.0242 -1.2347 0.3114 0.018 Uiso 1 1 calc R A .
H8B H 0.0346 -1.1467 0.3418 0.018 Uiso 1 1 calc R . .
C9 C 0.1323(8) -1.2070(6) 0.3011(4) 0.016(2) Uani 1 1 d . A .
C10 C 0.2037(7) -1.1634(6) 0.2773(4) 0.012(2) Uani 1 1 d . . .
C11 C 0.3027(7) -1.1842(6) 0.2705(4) 0.013(2) Uani 1 1 d . A .
C12 C 0.3257(8) -1.2468(6) 0.2903(4) 0.017(2) Uani 1 1 d U . .
H12A H 0.3911 -1.2620 0.2855 0.020 Uiso 1 1 calc R A .
C13 C 0.2582(8) -1.2885(6) 0.3168(4) 0.017(2) Uani 1 1 d . A .
C14 C 0.1593(8) -1.2675(6) 0.3205(4) 0.017(2) Uani 1 1 d . . .
H14A H 0.1099 -1.2955 0.3368 0.020 Uiso 1 1 calc R A .
C15 C -0.1508(7) -1.1692(6) 0.2603(4) 0.019(2) Uani 1 1 d . . .
H15A H -0.1895 -1.2239 0.2502 0.022 Uiso 1 1 calc R A .
H15B H -0.1852 -1.1464 0.2310 0.022 Uiso 1 1 calc R . .
C16 C -0.1683(8) -1.1289(6) 0.3175(4) 0.0170(16) Uani 1 1 d U A .
C17 C -0.1150(7) -1.0536(6) 0.3445(4) 0.0155(16) Uani 1 1 d U . .
C18 C -0.1416(8) -1.0137(6) 0.3955(4) 0.0171(16) Uani 1 1 d U A .
C19 C -0.2229(7) -1.0554(6) 0.4142(4) 0.0170(16) Uani 1 1 d U . .
H19A H -0.2428 -1.0300 0.4475 0.020 Uiso 1 1 calc R A .
C20 C -0.2759(7) -1.1305(6) 0.3876(4) 0.0153(16) Uani 1 1 d U A .
C21 C -0.2486(8) -1.1683(6) 0.3382(4) 0.0170(16) Uani 1 1 d U . .
H21A H -0.2843 -1.2202 0.3189 0.020 Uiso 1 1 calc R A .
C22 C -0.2012(9) -1.0711(6) 0.0721(4) 0.023(2) Uani 1 1 d . . .
C23 C -0.2966(10) -1.0127(8) -0.0014(5) 0.037(3) Uani 1 1 d . . .
H23A H -0.3508 -1.0256 -0.0389 0.045 Uiso 1 1 calc R A .
C24 C -0.1058(10) -0.9528(7) 0.0496(5) 0.031(3) Uani 1 1 d . . .
H24A H -0.0341 -0.9250 0.0463 0.037 Uiso 1 1 calc R A .
C25 C -0.2559(9) -0.9440(7) 0.1009(5) 0.028(3) Uani 1 1 d . . .
H25A H -0.2809 -0.9102 0.1313 0.034 Uiso 1 1 calc R A .
C26 C -0.2861(10) -1.0873(7) 0.0145(5) 0.029(3) Uani 1 1 d . A .
H26A H -0.2636 -1.1216 -0.0161 0.035 Uiso 1 1 calc R . .
H26B H -0.3577 -1.1139 0.0178 0.035 Uiso 1 1 calc R . .
C27 C -0.2409(9) -1.0180(7) 0.1178(5) 0.026(3) Uani 1 1 d . A .
H27A H -0.1874 -1.0043 0.1550 0.031 Uiso 1 1 calc R . .
H27B H -0.3110 -1.0454 0.1223 0.031 Uiso 1 1 calc R . .
C28 C -0.1888(10) -0.9721(7) -0.0074(5) 0.036(3) Uani 1 1 d . A .
H28A H -0.1961 -0.9243 -0.0183 0.043 Uiso 1 1 calc R . .
H28B H -0.1642 -1.0055 -0.0377 0.043 Uiso 1 1 calc R . .
C29 C -0.1434(9) -0.9031(7) 0.0969(5) 0.027(3) Uani 1 1 d . A .
H29A H -0.1476 -0.8532 0.0888 0.032 Uiso 1 1 calc R . .
H29B H -0.0903 -0.8929 0.1338 0.032 Uiso 1 1 calc R . .
C30 C -0.0930(8) -1.0279(6) 0.0661(5) 0.020(2) Uani 1 1 d . A .
H30A H -0.0670 -1.0611 0.0363 0.025 Uiso 1 1 calc R . .
H30B H -0.0381 -1.0152 0.1027 0.025 Uiso 1 1 calc R . .
C31 C -0.3376(11) -0.9622(8) 0.0444(5) 0.042(3) Uani 1 1 d . A .
H31A H -0.3461 -0.9141 0.0344 0.051 Uiso 1 1 calc R . .
H31B H -0.4093 -0.9895 0.0471 0.051 Uiso 1 1 calc R . .
C32 C -0.3172(10) -1.3616(8) 0.0219(5) 0.039(3) Uani 1 1 d . . .
H32A H -0.3815 -1.3517 -0.0009 0.058 Uiso 1 1 calc R A .
H32B H -0.3402 -1.3971 0.0438 0.058 Uiso 1 1 calc R . .
H32C H -0.2747 -1.3846 -0.0037 0.058 Uiso 1 1 calc R . .
C33 C 0.3797(8) -1.1453(6) 0.2399(4) 0.017(2) Uani 1 1 d . . .
C34 C 0.5543(9) -1.1417(7) 0.2047(5) 0.030(3) Uani 1 1 d . . .
H34A H 0.6182 -1.1658 0.2037 0.036 Uiso 1 1 calc R A .
C35 C 0.4974(9) -1.0187(7) 0.2381(5) 0.030(3) Uani 1 1 d . . .
H35A H 0.5233 -0.9625 0.2581 0.036 Uiso 1 1 calc R A .
C36 C 0.3925(9) -1.1161(7) 0.1445(5) 0.030(3) Uani 1 1 d . . .
H36A H 0.3518 -1.1223 0.1045 0.036 Uiso 1 1 calc R A .
C37 C 0.4800(8) -1.1805(7) 0.2367(5) 0.022(2) Uani 1 1 d U A .
H37A H 0.5217 -1.1749 0.2759 0.027 Uiso 1 1 calc R . .
H37B H 0.4553 -1.2361 0.2169 0.027 Uiso 1 1 calc R . .
C38 C 0.4222(8) -1.0589(6) 0.2700(5) 0.023(2) Uani 1 1 d . A .
H38A H 0.4630 -1.0521 0.3096 0.027 Uiso 1 1 calc R . .
H38B H 0.3598 -1.0344 0.2720 0.027 Uiso 1 1 calc R . .
C39 C 0.4902(9) -1.1537(8) 0.1441(5) 0.033(3) Uani 1 1 d . A .
H39A H 0.4643 -1.2095 0.1251 0.039 Uiso 1 1 calc R . .
H39B H 0.5379 -1.1310 0.1222 0.039 Uiso 1 1 calc R . .
C40 C 0.4343(9) -1.0307(7) 0.1766(5) 0.028(3) Uani 1 1 d . A .
H40A H 0.4823 -1.0055 0.1560 0.034 Uiso 1 1 calc R . .
H40B H 0.3718 -1.0060 0.1772 0.034 Uiso 1 1 calc R . .
C41 C 0.3176(8) -1.1556(7) 0.1773(4) 0.021(2) Uani 1 1 d . A .
H41A H 0.2532 -1.1330 0.1775 0.025 Uiso 1 1 calc R . .
H41B H 0.2919 -1.2111 0.1573 0.025 Uiso 1 1 calc R . .
C42 C 0.5938(8) -1.0570(7) 0.2372(5) 0.026(3) Uani 1 1 d . A .
H42A H 0.6453 -1.0311 0.2185 0.031 Uiso 1 1 calc R . .
H42B H 0.6327 -1.0519 0.2768 0.031 Uiso 1 1 calc R . .
C43 C 0.2917(9) -1.3521(6) 0.3400(4) 0.023(2) Uani 1 1 d . . .
H43A H 0.3202 -1.3849 0.3118 0.034 Uiso 1 1 calc R A .
H43B H 0.2285 -1.3829 0.3477 0.034 Uiso 1 1 calc R . .
H43C H 0.3482 -1.3298 0.3755 0.034 Uiso 1 1 calc R . .
C44 C -0.0840(7) -0.9304(6) 0.4273(4) 0.013(2) Uani 1 1 d . . .
C45 C 0.0971(8) -0.8389(6) 0.4772(4) 0.021(2) Uani 1 1 d . . .
H45A H 0.1770 -0.8357 0.4884 0.025 Uiso 1 1 calc R A .
C46 C -0.0456(8) -0.7942(6) 0.4191(4) 0.021(2) Uani 1 1 d . . .
H46A H -0.0587 -0.7613 0.3926 0.025 Uiso 1 1 calc R A .
C47 C -0.0669(8) -0.8166(6) 0.5124(4) 0.019(2) Uani 1 1 d . . .
H47A H -0.0957 -0.7992 0.5469 0.022 Uiso 1 1 calc R A .
C48 C 0.0399(8) -0.9209(6) 0.4469(4) 0.019(2) Uani 1 1 d . A .
H48A H 0.0544 -0.9535 0.4729 0.023 Uiso 1 1 calc R . .
H48B H 0.0693 -0.9388 0.4132 0.023 Uiso 1 1 calc R . .
C49 C -0.1238(8) -0.8996(6) 0.4816(4) 0.020(2) Uani 1 1 d . A .
H49A H -0.2032 -0.9037 0.4708 0.024 Uiso 1 1 calc R . .
H49B H -0.1107 -0.9320 0.5079 0.024 Uiso 1 1 calc R . .
C50 C 0.0770(8) -0.7885(7) 0.4365(4) 0.022(2) Uani 1 1 d . A .
H50A H 0.1155 -0.7344 0.4558 0.027 Uiso 1 1 calc R . .
H50B H 0.1047 -0.8062 0.4022 0.027 Uiso 1 1 calc R . .
C51 C -0.0878(9) -0.7647(7) 0.4718(4) 0.025(2) Uani 1 1 d . A .
H51A H -0.1666 -0.7670 0.4606 0.030 Uiso 1 1 calc R . .
H51B H -0.0495 -0.7107 0.4914 0.030 Uiso 1 1 calc R . .
C52 C -0.1057(8) -0.8762(6) 0.3883(4) 0.017(2) Uani 1 1 d . A .
H52A H -0.0813 -0.8935 0.3527 0.021 Uiso 1 1 calc R . .
H52B H -0.1847 -0.8789 0.3777 0.021 Uiso 1 1 calc R . .
C53 C 0.0570(8) -0.8103(6) 0.5312(4) 0.021(2) Uani 1 1 d . A .
H53A H 0.0951 -0.7562 0.5510 0.025 Uiso 1 1 calc R . .
H53B H 0.0714 -0.8420 0.5579 0.025 Uiso 1 1 calc R . .
C54 C -0.3633(8) -1.1733(7) 0.4102(5) 0.026(3) Uani 1 1 d . . .
H54A H -0.3574 -1.1463 0.4501 0.038 Uiso 1 1 calc R A .
H54B H -0.3535 -1.2256 0.4077 0.038 Uiso 1 1 calc R . .
H54C H -0.4353 -1.1757 0.3872 0.038 Uiso 1 1 calc R . .
C55 C 0.2451(8) -1.0057(7) 0.3887(5) 0.024(2) Uani 1 1 d . . .
H55A H 0.2660 -0.9732 0.4282 0.036 Uiso 1 1 calc R A .
H55B H 0.3071 -1.0259 0.3791 0.036 Uiso 1 1 calc R . .
H55C H 0.1842 -1.0485 0.3846 0.036 Uiso 1 1 calc R . .
C56 C 0.2806(9) -0.8836(7) 0.3667(5) 0.026(2) Uani 1 1 d . . .
H56A H 0.2851 -0.8601 0.4076 0.031 Uiso 1 1 calc R A .
H56B H 0.2446 -0.8527 0.3445 0.031 Uiso 1 1 calc R . .
C57 C 0.3939(8) -0.8780(7) 0.3583(5) 0.028(3) Uani 1 1 d . A .
H57A H 0.3916 -0.9099 0.3197 0.034 Uiso 1 1 calc R . .
H57B H 0.4273 -0.8240 0.3611 0.034 Uiso 1 1 calc R . .
C58 C 0.5699(8) -0.8889(8) 0.3977(5) 0.032(3) Uani 1 1 d . . .
H58A H 0.6116 -0.9077 0.4267 0.048 Uiso 1 1 calc R . .
H58B H 0.5984 -0.8335 0.4050 0.048 Uiso 1 1 calc R . .
H58C H 0.5764 -0.9156 0.3597 0.048 Uiso 1 1 calc R . .
C59 C 0.3076(9) -0.6801(6) 0.3725(4) 0.022(2) Uani 1 1 d . . .
H59A H 0.2713 -0.7329 0.3486 0.027 Uiso 1 1 calc R . .
H59B H 0.2842 -0.6729 0.4089 0.027 Uiso 1 1 calc R . .
C60 C 0.4286(9) -0.6730(6) 0.3851(4) 0.021(2) Uani 1 1 d . . .
C61 C 0.4799(8) -0.6867(6) 0.3404(4) 0.018(2) Uani 1 1 d . . .
C62 C 0.5935(8) -0.6855(6) 0.3524(4) 0.017(2) Uani 1 1 d . . .
C63 C 0.6467(9) -0.6680(7) 0.4093(5) 0.026(2) Uani 1 1 d . . .
H63A H 0.7225 -0.6658 0.4182 0.031 Uiso 1 1 calc R . .
C64 C 0.5960(9) -0.6534(7) 0.4541(4) 0.026(3) Uani 1 1 d . . .
C65 C 0.4858(10) -0.6583(7) 0.4410(5) 0.026(3) Uani 1 1 d . . .
H65A H 0.4485 -0.6515 0.4709 0.032 Uiso 1 1 calc R . .
C66 C 0.3281(8) -0.5432(6) 0.3734(4) 0.017(2) Uani 1 1 d . . .
H66A H 0.3352 -0.5371 0.4148 0.020 Uiso 1 1 calc R . .
H66B H 0.2815 -0.5089 0.3622 0.020 Uiso 1 1 calc R . .
C67 C 0.4397(8) -0.5150(6) 0.3643(4) 0.016(2) Uani 1 1 d . . .
C68 C 0.4564(7) -0.5130(6) 0.3103(4) 0.014(2) Uani 1 1 d . . .
C69 C 0.5556(7) -0.4709(6) 0.3045(4) 0.018(2) Uani 1 1 d . . .
C70 C 0.6366(8) -0.4381(6) 0.3540(4) 0.021(2) Uani 1 1 d . . .
H70A H 0.7036 -0.4099 0.3508 0.025 Uiso 1 1 calc R . .
C71 C 0.6264(8) -0.4436(7) 0.4085(5) 0.026(3) Uani 1 1 d . . .
C72 C 0.5270(8) -0.4814(7) 0.4124(4) 0.022(2) Uani 1 1 d . . .
H72A H 0.5169 -0.4850 0.4489 0.026 Uiso 1 1 calc R . .
C73 C 0.1487(8) -0.6339(6) 0.3431(4) 0.021(2) Uani 1 1 d . . .
H73A H 0.1086 -0.6855 0.3186 0.025 Uiso 1 1 calc R . .
H73B H 0.1412 -0.6311 0.3826 0.025 Uiso 1 1 calc R . .
C74 C 0.0979(7) -0.5753(6) 0.3230(4) 0.019(2) Uani 1 1 d . . .
C75 C 0.0966(8) -0.5678(6) 0.2671(4) 0.020(2) Uani 1 1 d . . .
C76 C 0.0514(8) -0.5101(6) 0.2490(4) 0.022(2) Uani 1 1 d . . .
C77 C 0.0022(8) -0.4660(7) 0.2878(5) 0.025(3) Uani 1 1 d . . .
H77A H -0.0315 -0.4283 0.2761 0.030 Uiso 1 1 calc R . .
C78 C 0.0007(8) -0.4743(7) 0.3396(5) 0.027(3) Uani 1 1 d . . .
C79 C 0.0504(8) -0.5281(6) 0.3586(4) 0.022(2) Uani 1 1 d . . .
H79A H 0.0520 -0.5326 0.3962 0.026 Uiso 1 1 calc R . .
C80 C 0.6522(7) -0.7100(6) 0.3049(4) 0.015(2) Uani 1 1 d . . .
C81 C 0.6549(9) -0.8184(7) 0.2216(5) 0.025(3) Uani 1 1 d . . .
H81A H 0.6180 -0.8724 0.1989 0.030 Uiso 1 1 calc R . .
C82 C 0.8302(8) -0.7333(7) 0.2822(5) 0.028(3) Uani 1 1 d . . .
H82A H 0.9073 -0.7324 0.2997 0.034 Uiso 1 1 calc R . .
C83 C 0.7113(9) -0.6831(6) 0.2185(4) 0.021(2) Uani 1 1 d . . .
H83A H 0.7081 -0.6486 0.1927 0.026 Uiso 1 1 calc R . .
C84 C 0.6004(8) -0.7926(6) 0.2704(4) 0.020(2) Uani 1 1 d . . .
H84A H 0.5222 -0.7973 0.2544 0.024 Uiso 1 1 calc R . .
H84B H 0.6062 -0.8267 0.2959 0.024 Uiso 1 1 calc R . .
C85 C 0.6509(8) -0.6563(6) 0.2653(4) 0.018(2) Uani 1 1 d . . .
H85A H 0.6868 -0.6029 0.2878 0.022 Uiso 1 1 calc R . .
H85B H 0.5748 -0.6575 0.2474 0.022 Uiso 1 1 calc R . .
C86 C 0.7738(9) -0.8140(7) 0.2486(5) 0.028(3) Uani 1 1 d . . .
H86A H 0.7771 -0.8483 0.2741 0.033 Uiso 1 1 calc R . .
H86B H 0.8113 -0.8318 0.2182 0.033 Uiso 1 1 calc R . .
C87 C 0.8300(9) -0.6785(7) 0.2442(5) 0.029(3) Uani 1 1 d . . .
H87A H 0.8670 -0.6254 0.2670 0.035 Uiso 1 1 calc R . .
H87B H 0.8681 -0.6943 0.2136 0.035 Uiso 1 1 calc R . .
C88 C 0.7729(8) -0.7075(7) 0.3303(4) 0.025(3) Uani 1 1 d . . .
H88A H 0.8105 -0.6546 0.3534 0.030 Uiso 1 1 calc R . .
H88B H 0.7767 -0.7418 0.3558 0.030 Uiso 1 1 calc R . .
C89 C 0.6534(8) -0.7658(7) 0.1828(4) 0.021(2) Uani 1 1 d . . .
H89A H 0.5773 -0.7673 0.1646 0.025 Uiso 1 1 calc R . .
H89B H 0.6908 -0.7829 0.1523 0.025 Uiso 1 1 calc R . .
C90 C 0.6637(11) -0.6352(9) 0.5155(5) 0.043(4) Uani 1 1 d . . .
H90A H 0.6174 -0.6244 0.5423 0.065 Uiso 1 1 calc R . .
H90B H 0.7234 -0.5902 0.5229 0.065 Uiso 1 1 calc R . .
H90C H 0.6936 -0.6794 0.5205 0.065 Uiso 1 1 calc R . .
C91 C 0.5698(8) -0.4557(6) 0.2471(4) 0.0157(15) Uani 1 1 d U . .
C92 C 0.6952(8) -0.3928(6) 0.1950(4) 0.0192(15) Uani 1 1 d U . .
H92A H 0.7699 -0.3614 0.1998 0.023 Uiso 1 1 calc R . .
C93 C 0.4972(8) -0.3975(6) 0.1686(4) 0.0203(16) Uani 1 1 d U . .
H93A H 0.4418 -0.3692 0.1559 0.024 Uiso 1 1 calc R . .
C94 C 0.5648(8) -0.5173(6) 0.1425(4) 0.0202(16) Uani 1 1 d U . .
H94A H 0.5526 -0.5671 0.1127 0.024 Uiso 1 1 calc R . .
C95 C 0.6854(8) -0.4094(6) 0.2522(4) 0.0192(17) Uani 1 1 d U . .
H95A H 0.7010 -0.3603 0.2824 0.023 Uiso 1 1 calc R . .
H95B H 0.7394 -0.4389 0.2633 0.023 Uiso 1 1 calc R . .
C96 C 0.5522(8) -0.5326(6) 0.2003(4) 0.0178(16) Uani 1 1 d U . .
H96A H 0.6058 -0.5616 0.2125 0.021 Uiso 1 1 calc R . .
H96B H 0.4785 -0.5642 0.1954 0.021 Uiso 1 1 calc R . .
C97 C 0.6127(8) -0.3483(6) 0.1765(5) 0.0210(17) Uani 1 1 d U . .
H97A H 0.6211 -0.3371 0.1400 0.025 Uiso 1 1 calc R . .
H97B H 0.6242 -0.2989 0.2058 0.025 Uiso 1 1 calc R . .
C98 C 0.4806(8) -0.4724(6) 0.1244(4) 0.0220(17) Uani 1 1 d U . .
H98A H 0.4871 -0.4624 0.0874 0.026 Uiso 1 1 calc R . .
H98B H 0.4065 -0.5035 0.1193 0.026 Uiso 1 1 calc R . .
C99 C 0.4860(8) -0.4112(6) 0.2265(4) 0.0172(16) Uani 1 1 d U . .
H99A H 0.4116 -0.4408 0.2227 0.021 Uiso 1 1 calc R . .
H99B H 0.4976 -0.3612 0.2552 0.021 Uiso 1 1 calc R . .
C100 C 0.6796(8) -0.4694(6) 0.1504(4) 0.0216(17) Uani 1 1 d U . .
H10A H 0.7342 -0.4975 0.1634 0.026 Uiso 1 1 calc R . .
H10B H 0.6897 -0.4602 0.1137 0.026 Uiso 1 1 calc R . .
C101 C 0.7199(9) -0.4107(9) 0.4598(5) 0.041(4) Uani 1 1 d . . .
H10C H 0.7029 -0.4301 0.4916 0.062 Uiso 1 1 calc R . .
H10D H 0.7326 -0.3545 0.4708 0.062 Uiso 1 1 calc R . .
H10E H 0.7853 -0.4259 0.4507 0.062 Uiso 1 1 calc R . .
C102 C 0.0599(8) -0.4938(7) 0.1921(5) 0.025(2) Uani 1 1 d . . .
C103 C 0.1886(12) -0.4598(9) 0.1318(6) 0.045(4) Uani 1 1 d . . .
H10F H 0.2671 -0.4495 0.1306 0.054 Uiso 1 1 calc R . .
C104 C 0.0229(11) -0.4082(8) 0.1264(5) 0.040(3) Uani 1 1 d . . .
H10G H -0.0086 -0.3631 0.1225 0.049 Uiso 1 1 calc R . .
C105 C 0.0090(12) -0.5495(9) 0.0839(5) 0.051(4) Uani 1 1 d . . .
H10H H -0.0297 -0.5957 0.0514 0.061 Uiso 1 1 calc R . .
C106 C 0.1798(8) -0.4744(7) 0.1886(5) 0.026(3) Uani 1 1 d . . .
H10I H 0.2199 -0.4282 0.2199 0.031 Uiso 1 1 calc R . .
H10J H 0.2136 -0.5176 0.1936 0.031 Uiso 1 1 calc R . .
C107 C -0.0047(10) -0.5640(8) 0.1416(5) 0.036(3) Uani 1 1 d . . .
H10K H 0.0218 -0.6103 0.1460 0.043 Uiso 1 1 calc R . .
H10L H -0.0827 -0.5736 0.1421 0.043 Uiso 1 1 calc R . .
C108 C 0.1449(10) -0.3888(9) 0.1259(6) 0.044(4) Uani 1 1 d . . .
H10M H 0.1538 -0.3771 0.0897 0.053 Uiso 1 1 calc R . .
H10N H 0.1847 -0.3436 0.1582 0.053 Uiso 1 1 calc R . .
C109 C -0.0385(12) -0.4773(10) 0.0774(6) 0.051(4) Uani 1 1 d . . .
H10O H -0.0313 -0.4667 0.0406 0.062 Uiso 1 1 calc R . .
H10P H -0.1167 -0.4879 0.0776 0.062 Uiso 1 1 calc R . .
C110 C 0.0152(9) -0.4226(7) 0.1836(5) 0.030(3) Uani 1 1 d U . .
H11A H -0.0618 -0.4309 0.1862 0.036 Uiso 1 1 calc R . .
H11B H 0.0570 -0.3766 0.2147 0.036 Uiso 1 1 calc R . .
C111 C 0.1291(12) -0.5292(10) 0.0848(6) 0.054(5) Uani 1 1 d . . .
H11C H 0.1614 -0.5731 0.0895 0.065 Uiso 1 1 calc R . .
H11D H 0.1374 -0.5200 0.0478 0.065 Uiso 1 1 calc R . .
C112 C -0.0510(10) -0.4225(8) 0.3792(5) 0.039(3) Uani 1 1 d . . .
H11E H -0.0700 -0.3821 0.3621 0.058 Uiso 1 1 calc R . .
H11F H 0.0008 -0.3990 0.4163 0.058 Uiso 1 1 calc R . .
H11G H -0.1168 -0.4532 0.3846 0.058 Uiso 1 1 calc R . .
C113 C 0.3574(10) -0.8076(7) 0.1455(5) 0.033(3) Uani 1 1 d . . .
H11H H 0.3972 -0.8245 0.1165 0.050 Uiso 1 1 calc R . .
H11I H 0.2801 -0.8329 0.1310 0.050 Uiso 1 1 calc R . .
H11J H 0.3863 -0.8211 0.1804 0.050 Uiso 1 1 calc R . .
C114 C 0.3346(9) -0.7009(8) 0.1074(5) 0.031(3) Uani 1 1 d . . .
H11K H 0.3725 -0.7213 0.0778 0.037 Uiso 1 1 calc R . .
H11L H 0.3541 -0.6441 0.1169 0.037 Uiso 1 1 calc R . .
C115 C 0.2137(9) -0.7291(7) 0.0841(4) 0.028(3) Uani 1 1 d . . .
H11M H 0.1875 -0.7034 0.0549 0.034 Uiso 1 1 calc R . .
H11N H 0.1944 -0.7854 0.0665 0.034 Uiso 1 1 calc R . .
C116 C 0.0570(9) -0.7523(7) 0.1193(5) 0.033(3) Uani 1 1 d . . .
H11O H 0.0154 -0.7423 0.0854 0.050 Uiso 1 1 calc R . .
H11P H 0.0250 -0.7360 0.1518 0.050 Uiso 1 1 calc R . .
H11Q H 0.0549 -0.8073 0.1118 0.050 Uiso 1 1 calc R . .
C117 C 0.1412(8) -0.8579(6) 0.2310(4) 0.019(2) Uani 1 1 d . . .
C201 C 0.5120(9) 0.0404(7) 0.5186(5) 0.029(3) Uani 1 1 d . . .
H20A H 0.4656 0.0704 0.5009 0.034 Uiso 1 1 calc R . .
H20B H 0.4978 0.0407 0.5566 0.034 Uiso 1 1 calc R . .
O202 O 0.6233(6) 0.0728(5) 0.5240(3) 0.0305(19) Uani 1 1 d . . .
C203 C 0.6498(11) 0.1510(8) 0.5555(6) 0.047(4) Uani 1 1 d . . .
H20C H 0.7274 0.1725 0.5603 0.070 Uiso 1 1 calc R . .
H20D H 0.6336 0.1553 0.5932 0.070 Uiso 1 1 calc R . .
H20E H 0.6068 0.1795 0.5349 0.070 Uiso 1 1 calc R . .
C301 C 0.0611(18) 0.7681(15) 0.0462(8) 0.106(5) Uani 1 1 d U . .
H30C H -0.0178 0.7474 0.0352 0.159 Uiso 1 1 calc R . .
H30D H 0.0766 0.8239 0.0519 0.159 Uiso 1 1 calc R . .
H30E H 0.0916 0.7566 0.0818 0.159 Uiso 1 1 calc R . .
O302 O 0.1073(13) 0.7348(11) 0.0036(6) 0.119(4) Uani 1 1 d U . .
C303 C 0.2123(19) 0.7376(16) 0.0150(9) 0.116(4) Uani 1 1 d U C .
H30F H 0.2262 0.7083 0.0435 0.139 Uiso 1 1 calc R . .
H30G H 0.2498 0.7919 0.0343 0.139 Uiso 1 1 calc R . .
C304 C 0.268(2) 0.7095(17) -0.0316(9) 0.117(4) Uani 1 1 d U . .
H30H H 0.2255 0.6573 -0.0534 0.141 Uiso 1 1 calc R B 1
H30I H 0.2605 0.7426 -0.0578 0.141 Uiso 1 1 calc R B 1
O305 O 0.379(3) 0.705(2) -0.0207(13) 0.121(5) Uani 0.464(19) 1 d PU C 1
C306 C 0.366(6) 0.630(5) -0.005(3) 0.120(6) Uani 0.464(19) 1 d PU C 1
H30J H 0.4375 0.6177 0.0034 0.180 Uiso 0.464(19) 1 calc PR C 1
H30K H 0.3178 0.5893 -0.0377 0.180 Uiso 0.464(19) 1 calc PR C 1
H30L H 0.3348 0.6343 0.0281 0.180 Uiso 0.464(19) 1 calc PR C 1
O315 O 0.256(2) 0.619(2) -0.0332(11) 0.116(5) Uani 0.536(19) 1 d PU C 2
C316 C 0.343(5) 0.607(4) 0.009(2) 0.115(7) Uani 0.536(19) 1 d PU C 2
H31C H 0.3333 0.5515 0.0055 0.172 Uiso 0.536(19) 1 calc PR C 2
H31D H 0.3413 0.6341 0.0473 0.172 Uiso 0.536(19) 1 calc PR C 2
H31E H 0.4139 0.6258 0.0011 0.172 Uiso 0.536(19) 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
U U -9.6767 9.6646 '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
O2 U1 O1 104.0(3) . .
O2 U1 O3 119.5(2) . .
O1 U1 O3 106.6(2) . .
O2 U1 N1 70.2(2) . .
O1 U1 N1 71.6(2) . .
O3 U1 N1 72.1(2) . .
O2 U1 O4 74.0(2) . .
O1 U1 O4 171.8(2) . .
O3 U1 O4 81.0(2) . .
N1 U1 O4 114.4(2) . .
O2 U1 S1A 88.2(4) . .
O1 U1 S1A 92.8(3) . .
O3 U1 S1A 139.4(4) . .
N1 U1 S1A 148.5(4) . .
O4 U1 S1A 79.2(3) . .
O2 U1 Se1A 146.4(3) . .
O1 U1 Se1A 93.7(3) . .
O3 U1 Se1A 80.9(4) . .
N1 U1 Se1A 143.3(3) . .
O4 U1 Se1A 84.4(3) . .
S1A U1 Se1A 62.2(5) . .
O2 U1 S1 142.9(6) . .
O1 U1 S1 97.6(5) . .
O3 U1 S1 81.4(7) . .
N1 U1 S1 146.4(6) . .
O4 U1 S1 80.3(5) . .
S1A U1 S1 60.6(8) . .
Se1A U1 S1 4.2(6) . .
O2 U1 Se1 88.0(2) . .
O1 U1 Se1 86.10(19) . .
O3 U1 Se1 144.1(2) . .
N1 U1 Se1 143.12(18) . .
O4 U1 Se1 85.84(16) . .
S1A U1 Se1 7.0(3) . .
Se1A U1 Se1 64.6(4) . .
S1 U1 Se1 63.5(7) . .
O7 U2 O8 85.0(3) . .
O7 U2 O6 87.7(3) . .
O8 U2 O6 151.6(2) . .
O7 U2 O11 170.6(2) . .
O8 U2 O11 94.8(3) . .
O6 U2 O11 88.1(3) . .
O7 U2 N2 78.5(2) . .
O8 U2 N2 75.9(2) . .
O6 U2 N2 75.8(2) . .
O11 U2 N2 92.3(3) . .
O7 U2 O9 98.5(2) . .
O8 U2 O9 129.5(2) . .
O6 U2 O9 78.8(2) . .
O11 U2 O9 88.9(3) . .
N2 U2 O9 154.4(2) . .
O7 U2 O10 112.1(2) . .
O8 U2 O10 71.2(2) . .
O6 U2 O10 136.5(2) . .
O11 U2 O10 76.5(2) . .
N2 U2 O10 144.0(2) . .
O9 U2 O10 60.8(2) . .
C117 Se1 U1 85.8(4) . .
C117 S1 U1 88.3(15) . .
C117 S1A U1 89.7(8) . .
C117 Se1A U1 87.1(8) . .
C3 O1 U1 147.9(6) . .
C10 O2 U1 146.5(6) . .
C17 O3 U1 148.9(6) . .
C56 O4 C55 112.9(8) . .
C56 O4 U1 129.4(6) . .
C55 O4 U1 117.4(6) . .
C57 O5 C58 111.5(8) . .
C61 O6 U2 143.3(6) . .
C68 O7 U2 131.0(6) . .
C75 O8 U2 141.5(6) . .
C113 O9 C114 112.3(8) . .
C113 O9 U2 113.9(6) . .
C114 O9 U2 111.1(6) . .
C116 O10 C115 110.7(8) . .
C116 O10 U2 118.7(6) . .
C115 O10 U2 123.3(6) . .
C117 O11 U2 168.6(7) . .
C15 N1 C1 107.9(7) . .
C15 N1 C8 109.0(7) . .
C1 N1 C8 109.9(7) . .
C15 N1 U1 110.5(6) . .
C1 N1 U1 110.3(5) . .
C8 N1 U1 109.2(5) . .
C66 N2 C59 111.8(8) . .
C66 N2 C73 109.0(7) . .
C59 N2 C73 104.5(7) . .
C66 N2 U2 115.7(5) . .
C59 N2 U2 107.7(5) . .
C73 N2 U2 107.6(5) . .
N1 C1 C2 115.2(8) . .
N1 C1 H1A 108.5 . .
C2 C1 H1A 108.5 . .
N1 C1 H1B 108.5 . .
C2 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
C7 C2 C3 121.3(10) . .
C7 C2 C1 117.3(10) . .
C3 C2 C1 121.3(10) . .
O1 C3 C2 117.9(9) . .
O1 C3 C4 122.8(10) . .
C2 C3 C4 119.2(10) . .
C3 C4 C5 116.1(10) . .
C3 C4 C22 122.5(10) . .
C5 C4 C22 121.4(10) . .
C6 C5 C4 124.5(10) . .
C6 C5 H5A 117.7 . .
C4 C5 H5A 117.7 . .
C5 C6 C7 117.6(11) . .
C5 C6 C32 121.2(10) . .
C7 C6 C32 121.2(11) . .
C2 C7 C6 121.2(11) . .
C2 C7 H7A 119.4 . .
C6 C7 H7A 119.4 . .
N1 C8 C9 114.5(7) . .
N1 C8 H8A 108.6 . .
C9 C8 H8A 108.6 . .
N1 C8 H8B 108.6 . .
C9 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
C14 C9 C10 121.2(8) . .
C14 C9 C8 117.4(8) . .
C10 C9 C8 121.4(9) . .
O2 C10 C9 118.9(8) . .
O2 C10 C11 121.5(8) . .
C9 C10 C11 119.6(9) . .
C12 C11 C10 116.9(8) . .
C12 C11 C33 119.8(8) . .
C10 C11 C33 123.1(9) . .
C11 C12 C13 124.2(9) . .
C11 C12 H12A 117.9 . .
C13 C12 H12A 117.9 . .
C14 C13 C12 116.6(9) . .
C14 C13 C43 122.4(9) . .
C12 C13 C43 121.0(9) . .
C9 C14 C13 121.3(9) . .
C9 C14 H14A 119.3 . .
C13 C14 H14A 119.3 . .
N1 C15 C16 116.4(8) . .
N1 C15 H15A 108.2 . .
C16 C15 H15A 108.2 . .
N1 C15 H15B 108.2 . .
C16 C15 H15B 108.2 . .
H15A C15 H15B 107.3 . .
C17 C16 C21 121.9(9) . .
C17 C16 C15 120.5(9) . .
C21 C16 C15 117.2(9) . .
O3 C17 C16 118.2(9) . .
O3 C17 C18 122.1(9) . .
C16 C17 C18 119.7(9) . .
C19 C18 C17 116.2(10) . .
C19 C18 C44 122.2(9) . .
C17 C18 C44 121.6(9) . .
C20 C19 C18 124.3(9) . .
C20 C19 H19A 117.8 . .
C18 C19 H19A 117.8 . .
C19 C20 C21 118.6(9) . .
C19 C20 C54 122.1(9) . .
C21 C20 C54 119.3(10) . .
C20 C21 C16 119.3(10) . .
C20 C21 H21A 120.3 . .
C16 C21 H21A 120.3 . .
C4 C22 C30 111.3(9) . .
C4 C22 C27 111.2(8) . .
C30 C22 C27 108.6(9) . .
C4 C22 C26 111.0(9) . .
C30 C22 C26 107.8(9) . .
C27 C22 C26 106.7(9) . .
C28 C23 C31 111.2(11) . .
C28 C23 C26 110.0(10) . .
C31 C23 C26 108.9(10) . .
C28 C23 H23A 108.9 . .
C31 C23 H23A 108.9 . .
C26 C23 H23A 108.9 . .
C29 C24 C28 110.6(9) . .
C29 C24 C30 107.8(9) . .
C28 C24 C30 109.8(10) . .
C29 C24 H24A 109.5 . .
C28 C24 H24A 109.5 . .
C30 C24 H24A 109.5 . .
C31 C25 C29 110.6(10) . .
C31 C25 C27 111.3(10) . .
C29 C25 C27 106.6(9) . .
C31 C25 H25A 109.5 . .
C29 C25 H25A 109.5 . .
C27 C25 H25A 109.5 . .
C23 C26 C22 111.3(10) . .
C23 C26 H26A 109.4 . .
C22 C26 H26A 109.4 . .
C23 C26 H26B 109.4 . .
C22 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C22 C27 C25 110.9(9) . .
C22 C27 H27A 109.5 . .
C25 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C23 C28 C24 108.9(10) . .
C23 C28 H28A 109.9 . .
C24 C28 H28A 109.9 . .
C23 C28 H28B 109.9 . .
C24 C28 H28B 109.9 . .
H28A C28 H28B 108.3 . .
C24 C29 C25 110.1(10) . .
C24 C29 H29A 109.6 . .
C25 C29 H29A 109.6 . .
C24 C29 H29B 109.6 . .
C25 C29 H29B 109.6 . .
H29A C29 H29B 108.2 . .
C22 C30 C24 110.6(9) . .
C22 C30 H30A 109.5 . .
C24 C30 H30A 109.5 . .
C22 C30 H30B 109.5 . .
C24 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
C25 C31 C23 108.4(10) . .
C25 C31 H31A 110.0 . .
C23 C31 H31A 110.0 . .
C25 C31 H31B 110.0 . .
C23 C31 H31B 110.0 . .
H31A C31 H31B 108.4 . .
C6 C32 H32A 109.5 . .
C6 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C6 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C11 C33 C38 111.6(8) . .
C11 C33 C37 112.8(8) . .
C38 C33 C37 107.3(8) . .
C11 C33 C41 109.0(8) . .
C38 C33 C41 109.0(8) . .
C37 C33 C41 107.0(8) . .
C39 C34 C42 112.3(10) . .
C39 C34 C37 108.4(9) . .
C42 C34 C37 108.0(9) . .
C39 C34 H34A 109.4 . .
C42 C34 H34A 109.4 . .
C37 C34 H34A 109.4 . .
C40 C35 C42 109.2(9) . .
C40 C35 C38 108.9(9) . .
C42 C35 C38 107.5(9) . .
C40 C35 H35A 110.4 . .
C42 C35 H35A 110.4 . .
C38 C35 H35A 110.4 . .
C40 C36 C39 108.6(10) . .
C40 C36 C41 109.0(9) . .
C39 C36 C41 107.8(9) . .
C40 C36 H36A 110.5 . .
C39 C36 H36A 110.5 . .
C41 C36 H36A 110.5 . .
C34 C37 C33 111.7(9) . .
C34 C37 H37A 109.3 . .
C33 C37 H37A 109.3 . .
C34 C37 H37B 109.3 . .
C33 C37 H37B 109.3 . .
H37A C37 H37B 107.9 . .
C33 C38 C35 111.7(9) . .
C33 C38 H38A 109.3 . .
C35 C38 H38A 109.3 . .
C33 C38 H38B 109.3 . .
C35 C38 H38B 109.3 . .
H38A C38 H38B 107.9 . .
C34 C39 C36 110.4(9) . .
C34 C39 H39A 109.6 . .
C36 C39 H39A 109.6 . .
C34 C39 H39B 109.6 . .
C36 C39 H39B 109.6 . .
H39A C39 H39B 108.1 . .
C35 C40 C36 112.1(10) . .
C35 C40 H40A 109.2 . .
C36 C40 H40A 109.2 . .
C35 C40 H40B 109.2 . .
C36 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C33 C41 C36 110.9(9) . .
C33 C41 H41A 109.5 . .
C36 C41 H41A 109.5 . .
C33 C41 H41B 109.5 . .
C36 C41 H41B 109.5 . .
H41A C41 H41B 108.0 . .
C34 C42 C35 110.2(9) . .
C34 C42 H42A 109.6 . .
C35 C42 H42A 109.6 . .
C34 C42 H42B 109.6 . .
C35 C42 H42B 109.6 . .
H42A C42 H42B 108.1 . .
C13 C43 H43A 109.5 . .
C13 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C13 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C18 C44 C48 111.8(8) . .
C18 C44 C49 112.8(8) . .
C48 C44 C49 106.4(8) . .
C18 C44 C52 110.5(8) . .
C48 C44 C52 108.7(8) . .
C49 C44 C52 106.3(8) . .
C48 C45 C53 110.7(8) . .
C48 C45 C50 109.3(8) . .
C53 C45 C50 110.2(9) . .
C48 C45 H45A 108.9 . .
C53 C45 H45A 108.9 . .
C50 C45 H45A 108.9 . .
C52 C46 C51 110.3(9) . .
C52 C46 C50 110.7(8) . .
C51 C46 C50 110.0(8) . .
C52 C46 H46A 108.6 . .
C51 C46 H46A 108.6 . .
C50 C46 H46A 108.6 . .
C49 C47 C53 109.4(8) . .
C49 C47 C51 109.8(8) . .
C53 C47 C51 109.5(8) . .
C49 C47 H47A 109.4 . .
C53 C47 H47A 109.4 . .
C51 C47 H47A 109.4 . .
C45 C48 C44 112.0(8) . .
C45 C48 H48A 109.2 . .
C44 C48 H48A 109.2 . .
C45 C48 H48B 109.2 . .
C44 C48 H48B 109.2 . .
H48A C48 H48B 107.9 . .
C47 C49 C44 112.3(8) . .
C47 C49 H49A 109.1 . .
C44 C49 H49A 109.1 . .
C47 C49 H49B 109.1 . .
C44 C49 H49B 109.1 . .
H49A C49 H49B 107.9 . .
C46 C50 C45 108.6(8) . .
C46 C50 H50A 110.0 . .
C45 C50 H50A 110.0 . .
C46 C50 H50B 110.0 . .
C45 C50 H50B 110.0 . .
H50A C50 H50B 108.4 . .
C46 C51 C47 107.9(8) . .
C46 C51 H51A 110.1 . .
C47 C51 H51A 110.1 . .
C46 C51 H51B 110.1 . .
C47 C51 H51B 110.1 . .
H51A C51 H51B 108.4 . .
C46 C52 C44 110.5(8) . .
C46 C52 H52A 109.6 . .
C44 C52 H52A 109.6 . .
C46 C52 H52B 109.6 . .
C44 C52 H52B 109.6 . .
H52A C52 H52B 108.1 . .
C45 C53 C47 107.5(8) . .
C45 C53 H53A 110.2 . .
C47 C53 H53A 110.2 . .
C45 C53 H53B 110.2 . .
C47 C53 H53B 110.2 . .
H53A C53 H53B 108.5 . .
C20 C54 H54A 109.5 . .
C20 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C20 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O4 C55 H55A 109.5 . .
O4 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O4 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O4 C56 C57 115.6(9) . .
O4 C56 H56A 108.4 . .
C57 C56 H56A 108.4 . .
O4 C56 H56B 108.4 . .
C57 C56 H56B 108.4 . .
H56A C56 H56B 107.4 . .
O5 C57 C56 110.5(9) . .
O5 C57 H57A 109.5 . .
C56 C57 H57A 109.5 . .
O5 C57 H57B 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 108.1 . .
O5 C58 H58A 109.5 . .
O5 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O5 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N2 C59 C60 114.5(8) . .
N2 C59 H59A 108.6 . .
C60 C59 H59A 108.6 . .
N2 C59 H59B 108.6 . .
C60 C59 H59B 108.6 . .
H59A C59 H59B 107.6 . .
C65 C60 C61 120.7(10) . .
C65 C60 C59 119.4(9) . .
C61 C60 C59 119.6(9) . .
O6 C61 C60 117.2(9) . .
O6 C61 C62 123.2(8) . .
C60 C61 C62 119.5(9) . .
C63 C62 C61 116.8(9) . .
C63 C62 C80 120.8(9) . .
C61 C62 C80 122.1(8) . .
C62 C63 C64 123.8(10) . .
C62 C63 H63A 118.1 . .
C64 C63 H63A 118.1 . .
C65 C64 C63 117.9(10) . .
C65 C64 C90 123.1(10) . .
C63 C64 C90 118.9(10) . .
C64 C65 C60 121.1(10) . .
C64 C65 H65A 119.5 . .
C60 C65 H65A 119.5 . .
N2 C66 C67 117.5(8) . .
N2 C66 H66A 107.9 . .
C67 C66 H66A 107.9 . .
N2 C66 H66B 107.9 . .
C67 C66 H66B 107.9 . .
H66A C66 H66B 107.2 . .
C68 C67 C72 118.7(9) . .
C68 C67 C66 122.0(9) . .
C72 C67 C66 118.8(9) . .
O7 C68 C67 117.9(8) . .
O7 C68 C69 121.3(8) . .
C67 C68 C69 120.7(9) . .
C70 C69 C68 116.8(9) . .
C70 C69 C91 120.8(9) . .
C68 C69 C91 122.1(9) . .
C69 C70 C71 124.3(10) . .
C69 C70 H70A 117.9 . .
C71 C70 H70A 117.9 . .
C72 C71 C70 116.8(10) . .
C72 C71 C101 121.6(10) . .
C70 C71 C101 121.5(10) . .
C71 C72 C67 122.3(10) . .
C71 C72 H72A 118.9 . .
C67 C72 H72A 118.9 . .
C74 C73 N2 113.8(8) . .
C74 C73 H73A 108.8 . .
N2 C73 H73A 108.8 . .
C74 C73 H73B 108.8 . .
N2 C73 H73B 108.8 . .
H73A C73 H73B 107.7 . .
C79 C74 C75 119.6(10) . .
C79 C74 C73 120.3(9) . .
C75 C74 C73 120.1(9) . .
O8 C75 C76 124.3(9) . .
O8 C75 C74 116.0(9) . .
C76 C75 C74 119.7(9) . .
C75 C76 C77 116.4(10) . .
C75 C76 C102 121.5(9) . .
C77 C76 C102 122.0(10) . .
C78 C77 C76 123.9(10) . .
C78 C77 H77A 118.1 . .
C76 C77 H77A 118.1 . .
C77 C78 C79 119.6(10) . .
C77 C78 C112 120.2(11) . .
C79 C78 C112 120.1(10) . .
C78 C79 C74 120.6(10) . .
C78 C79 H79A 119.7 . .
C74 C79 H79A 119.7 . .
C84 C80 C62 110.2(8) . .
C84 C80 C85 110.2(8) . .
C62 C80 C85 111.4(8) . .
C84 C80 C88 106.4(8) . .
C62 C80 C88 111.1(8) . .
C85 C80 C88 107.4(8) . .
C89 C81 C86 107.9(9) . .
C89 C81 C84 111.5(9) . .
C86 C81 C84 107.3(9) . .
C89 C81 H81A 110.1 . .
C86 C81 H81A 110.1 . .
C84 C81 H81A 110.1 . .
C86 C82 C87 111.5(9) . .
C86 C82 C88 108.8(9) . .
C87 C82 C88 110.2(9) . .
C86 C82 H82A 108.8 . .
C87 C82 H82A 108.8 . .
C88 C82 H82A 108.8 . .
C87 C83 C89 110.7(8) . .
C87 C83 C85 111.5(8) . .
C89 C83 C85 109.4(9) . .
C87 C83 H83A 108.4 . .
C89 C83 H83A 108.4 . .
C85 C83 H83A 108.4 . .
C80 C84 C81 111.7(8) . .
C80 C84 H84A 109.3 . .
C81 C84 H84A 109.3 . .
C80 C84 H84B 109.3 . .
C81 C84 H84B 109.3 . .
H84A C84 H84B 107.9 . .
C80 C85 C83 109.4(8) . .
C80 C85 H85A 109.8 . .
C83 C85 H85A 109.8 . .
C80 C85 H85B 109.8 . .
C83 C85 H85B 109.8 . .
H85A C85 H85B 108.2 . .
C82 C86 C81 110.6(9) . .
C82 C86 H86A 109.5 . .
C81 C86 H86A 109.5 . .
C82 C86 H86B 109.5 . .
C81 C86 H86B 109.5 . .
H86A C86 H86B 108.1 . .
C83 C87 C82 106.2(9) . .
C83 C87 H87A 110.5 . .
C82 C87 H87A 110.5 . .
C83 C87 H87B 110.5 . .
C82 C87 H87B 110.5 . .
H87A C87 H87B 108.7 . .
C82 C88 C80 110.4(8) . .
C82 C88 H88A 109.6 . .
C80 C88 H88A 109.6 . .
C82 C88 H88B 109.6 . .
C80 C88 H88B 109.6 . .
H88A C88 H88B 108.1 . .
C81 C89 C83 109.1(8) . .
C81 C89 H89A 109.9 . .
C83 C89 H89A 109.9 . .
C81 C89 H89B 109.9 . .
C83 C89 H89B 109.9 . .
H89A C89 H89B 108.3 . .
C64 C90 H90A 109.5 . .
C64 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C64 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C95 C91 C99 109.1(8) . .
C95 C91 C69 111.8(8) . .
C99 C91 C69 109.9(7) . .
C95 C91 C96 106.7(8) . .
C99 C91 C96 108.3(8) . .
C69 C91 C96 110.8(8) . .
C97 C92 C100 111.3(9) . .
C97 C92 C95 111.0(8) . .
C100 C92 C95 108.3(8) . .
C97 C92 H92A 108.8 . .
C100 C92 H92A 108.8 . .
C95 C92 H92A 108.8 . .
C98 C93 C99 110.7(9) . .
C98 C93 C97 109.7(8) . .
C99 C93 C97 108.4(8) . .
C98 C93 H93A 109.4 . .
C99 C93 H93A 109.4 . .
C97 C93 H93A 109.4 . .
C100 C94 C98 109.8(9) . .
C100 C94 C96 108.9(8) . .
C98 C94 C96 108.4(8) . .
C100 C94 H94A 109.9 . .
C98 C94 H94A 109.9 . .
C96 C94 H94A 109.9 . .
C92 C95 C91 110.3(8) . .
C92 C95 H95A 109.6 . .
C91 C95 H95A 109.6 . .
C92 C95 H95B 109.6 . .
C91 C95 H95B 109.6 . .
H95A C95 H95B 108.1 . .
C94 C96 C91 110.8(8) . .
C94 C96 H96A 109.5 . .
C91 C96 H96A 109.5 . .
C94 C96 H96B 109.5 . .
C91 C96 H96B 109.5 . .
H96A C96 H96B 108.1 . .
C92 C97 C93 108.5(9) . .
C92 C97 H97A 110.0 . .
C93 C97 H97A 110.0 . .
C92 C97 H97B 110.0 . .
C93 C97 H97B 110.0 . .
H97A C97 H97B 108.4 . .
C93 C98 C94 110.8(9) . .
C93 C98 H98A 109.5 . .
C94 C98 H98A 109.5 . .
C93 C98 H98B 109.5 . .
C94 C98 H98B 109.5 . .
H98A C98 H98B 108.1 . .
C93 C99 C91 110.5(8) . .
C93 C99 H99A 109.5 . .
C91 C99 H99A 109.5 . .
C93 C99 H99B 109.5 . .
C91 C99 H99B 109.5 . .
H99A C99 H99B 108.1 . .
C92 C100 C94 108.9(8) . .
C92 C100 H10A 109.9 . .
C94 C100 H10A 109.9 . .
C92 C100 H10B 109.9 . .
C94 C100 H10B 109.9 . .
H10A C100 H10B 108.3 . .
C71 C101 H10C 109.5 . .
C71 C101 H10D 109.5 . .
H10C C101 H10D 109.5 . .
C71 C101 H10E 109.5 . .
H10C C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
C76 C102 C106 110.8(9) . .
C76 C102 C107 110.4(9) . .
C106 C102 C107 109.8(9) . .
C76 C102 C110 112.8(9) . .
C106 C102 C110 105.1(9) . .
C107 C102 C110 107.8(9) . .
C111 C103 C106 109.5(11) . .
C111 C103 C108 111.8(12) . .
C106 C103 C108 109.7(10) . .
C111 C103 H10F 108.6 . .
C106 C103 H10F 108.6 . .
C108 C103 H10F 108.6 . .
C109 C104 C110 111.4(12) . .
C109 C104 C108 110.8(11) . .
C110 C104 C108 107.7(10) . .
C109 C104 H10G 109.0 . .
C110 C104 H10G 109.0 . .
C108 C104 H10G 109.0 . .
C111 C105 C107 109.5(11) . .
C111 C105 C109 107.3(13) . .
C107 C105 C109 107.9(11) . .
C111 C105 H10H 110.7 . .
C107 C105 H10H 110.7 . .
C109 C105 H10H 110.7 . .
C103 C106 C102 111.0(10) . .
C103 C106 H10I 109.4 . .
C102 C106 H10I 109.4 . .
C103 C106 H10J 109.4 . .
C102 C106 H10J 109.4 . .
H10I C106 H10J 108.0 . .
C105 C107 C102 110.6(11) . .
C105 C107 H10K 109.5 . .
C102 C107 H10K 109.5 . .
C105 C107 H10L 109.5 . .
C102 C107 H10L 109.5 . .
H10K C107 H10L 108.1 . .
C103 C108 C104 106.7(11) . .
C103 C108 H10M 110.4 . .
C104 C108 H10M 110.4 . .
C103 C108 H10N 110.4 . .
C104 C108 H10N 110.4 . .
H10M C108 H10N 108.6 . .
C104 C109 C105 109.4(11) . .
C104 C109 H10O 109.8 . .
C105 C109 H10O 109.8 . .
C104 C109 H10P 109.8 . .
C105 C109 H10P 109.8 . .
H10O C109 H10P 108.2 . .
C104 C110 C102 111.9(9) . .
C104 C110 H11A 109.2 . .
C102 C110 H11A 109.2 . .
C104 C110 H11B 109.2 . .
C102 C110 H11B 109.2 . .
H11A C110 H11B 107.9 . .
C103 C111 C105 112.1(11) . .
C103 C111 H11C 109.2 . .
C105 C111 H11C 109.2 . .
C103 C111 H11D 109.2 . .
C105 C111 H11D 109.2 . .
H11C C111 H11D 107.9 . .
C78 C112 H11E 109.5 . .
C78 C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C78 C112 H11G 109.5 . .
H11E C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
O9 C113 H11H 109.5 . .
O9 C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
O9 C113 H11J 109.5 . .
H11H C113 H11J 109.5 . .
H11I C113 H11J 109.5 . .
O9 C114 C115 110.9(9) . .
O9 C114 H11K 109.5 . .
C115 C114 H11K 109.5 . .
O9 C114 H11L 109.5 . .
C115 C114 H11L 109.5 . .
H11K C114 H11L 108.0 . .
O10 C115 C114 105.5(8) . .
O10 C115 H11M 110.6 . .
C114 C115 H11M 110.6 . .
O10 C115 H11N 110.6 . .
C114 C115 H11N 110.6 . .
H11M C115 H11N 108.8 . .
O10 C116 H11O 109.5 . .
O10 C116 H11P 109.5 . .
H11O C116 H11P 109.5 . .
O10 C116 H11Q 109.5 . .
H11O C116 H11Q 109.5 . .
H11P C116 H11Q 109.5 . .
O11 C117 S1A 118.9(10) . .
O11 C117 S1 118.1(15) . .
S1A C117 S1 121.0(16) . .
O11 C117 Se1A 119.6(10) . .
S1A C117 Se1A 121.0(11) . .
S1 C117 Se1A 6.6(12) . .
O11 C117 Se1 119.8(8) . .
S1A C117 Se1 10.7(6) . .
S1 C117 Se1 122.0(14) . .
Se1A C117 Se1 120.6(9) . .
O202 C201 C201 106.9(11) . 2_656
O202 C201 H20A 110.3 . .
C201 C201 H20A 110.3 2_656 .
O202 C201 H20B 110.3 . .
C201 C201 H20B 110.3 2_656 .
H20A C201 H20B 108.6 . .
C203 O202 C201 109.9(9) . .
O202 C203 H20C 109.5 . .
O202 C203 H20D 109.5 . .
H20C C203 H20D 109.5 . .
O202 C203 H20E 109.5 . .
H20C C203 H20E 109.5 . .
H20D C203 H20E 109.5 . .
O302 C301 H30C 109.5 . .
O302 C301 H30D 109.5 . .
H30C C301 H30D 109.5 . .
O302 C301 H30E 109.5 . .
H30C C301 H30E 109.5 . .
H30D C301 H30E 109.5 . .
C303 O302 C301 119.6(17) . .
O302 C303 C304 121.4(19) . .
O302 C303 H30F 107.0 . .
C304 C303 H30F 107.0 . .
O302 C303 H30G 107.0 . .
C304 C303 H30G 107.0 . .
H30F C303 H30G 106.7 . .
O305 C304 C303 123(2) . .
O305 C304 O315 79(2) . .
C303 C304 O315 102(2) . .
O305 C304 H30H 106.5 . .
C303 C304 H30H 106.5 . .
O315 C304 H30H 37.7 . .
O305 C304 H30I 106.5 . .
C303 C304 H30I 106.5 . .
O315 C304 H30I 140.3 . .
H30H C304 H30I 106.5 . .
C304 O305 C306 99(4) . .
O305 C306 H30J 109.5 . .
O305 C306 H30K 109.5 . .
H30J C306 H30K 109.5 . .
O305 C306 H30L 109.5 . .
H30J C306 H30L 109.5 . .
H30K C306 H30L 109.5 . .
C316 O315 C304 113(3) . .
O315 C316 H31C 109.5 . .
O315 C316 H31D 109.5 . .
H31C C316 H31D 109.5 . .
O315 C316 H31E 109.5 . .
H31C C316 H31E 109.5 . .
H31D C316 H31E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 2.160(7) .
U1 O1 2.171(7) .
U1 O3 2.171(6) .
U1 N1 2.569(8) .
U1 O4 2.590(7) .
U1 S1A 2.97(2) .
U1 Se1A 2.98(2) .
U1 S1 2.99(4) .
U1 Se1 3.009(5) .
U2 O7 2.147(7) .
U2 O8 2.163(6) .
U2 O6 2.171(7) .
U2 O11 2.319(7) .
U2 N2 2.536(7) .
U2 O9 2.591(7) .
U2 O10 2.636(7) .
Se1 C117 1.860(11) .
S1 C117 1.75(4) .
S1A C117 1.71(2) .
Se1A C117 1.83(2) .
O1 C3 1.366(13) .
O2 C10 1.360(11) .
O3 C17 1.344(11) .
O4 C56 1.448(13) .
O4 C55 1.449(12) .
O5 C57 1.410(13) .
O5 C58 1.436(12) .
O6 C61 1.354(12) .
O7 C68 1.361(11) .
O8 C75 1.348(11) .
O9 C113 1.445(14) .
O9 C114 1.446(13) .
O10 C116 1.426(12) .
O10 C115 1.427(12) .
O11 C117 1.263(12) .
N1 C15 1.489(11) .
N1 C1 1.500(12) .
N1 C8 1.512(11) .
N2 C66 1.493(13) .
N2 C59 1.499(13) .
N2 C73 1.538(12) .
C1 C2 1.504(13) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.375(15) .
C2 C3 1.401(15) .
C3 C4 1.420(14) .
C4 C5 1.420(16) .
C4 C22 1.519(15) .
C5 C6 1.363(15) .
C5 H5A 0.9500 .
C6 C7 1.386(15) .
C6 C32 1.520(17) .
C7 H7A 0.9500 .
C8 C9 1.522(12) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.382(14) .
C9 C10 1.410(13) .
C10 C11 1.420(12) .
C11 C12 1.405(14) .
C11 C33 1.530(14) .
C12 C13 1.407(14) .
C12 H12A 0.9500 .
C13 C14 1.403(13) .
C13 C43 1.507(14) .
C14 H14A 0.9500 .
C15 C16 1.514(13) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.379(14) .
C16 C21 1.399(14) .
C17 C18 1.438(13) .
C18 C19 1.397(13) .
C18 C44 1.529(14) .
C19 C20 1.373(14) .
C19 H19A 0.9500 .
C20 C21 1.395(13) .
C20 C54 1.522(14) .
C21 H21A 0.9500 .
C22 C30 1.526(14) .
C22 C27 1.538(14) .
C22 C26 1.556(15) .
C23 C28 1.504(17) .
C23 C31 1.526(18) .
C23 C26 1.533(16) .
C23 H23A 1.0000 .
C24 C29 1.517(15) .
C24 C28 1.527(16) .
C24 C30 1.553(15) .
C24 H24A 1.0000 .
C25 C31 1.512(16) .
C25 C29 1.539(16) .
C25 C27 1.544(16) .
C25 H25A 1.0000 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C38 1.539(15) .
C33 C37 1.548(13) .
C33 C41 1.558(14) .
C34 C39 1.516(17) .
C34 C42 1.522(16) .
C34 C37 1.532(14) .
C34 H34A 1.0000 .
C35 C40 1.531(16) .
C35 C42 1.531(15) .
C35 C38 1.550(15) .
C35 H35A 1.0000 .
C36 C40 1.533(17) .
C36 C39 1.537(16) .
C36 C41 1.558(14) .
C36 H36A 1.0000 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C48 1.541(13) .
C44 C49 1.547(13) .
C44 C52 1.561(13) .
C45 C48 1.502(15) .
C45 C53 1.535(13) .
C45 C50 1.535(14) .
C45 H45A 1.0000 .
C46 C52 1.513(15) .
C46 C51 1.525(14) .
C46 C50 1.532(14) .
C46 H46A 1.0000 .
C47 C49 1.519(15) .
C47 C53 1.549(13) .
C47 C51 1.556(14) .
C47 H47A 1.0000 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.497(14) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.504(14) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C65 1.379(15) .
C60 C61 1.387(13) .
C61 C62 1.430(13) .
C62 C63 1.382(14) .
C62 C80 1.534(13) .
C63 C64 1.383(15) .
C63 H63A 0.9500 .
C64 C65 1.375(15) .
C64 C90 1.532(15) .
C65 H65A 0.9500 .
C66 C67 1.512(13) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.400(13) .
C67 C72 1.406(14) .
C68 C69 1.419(13) .
C69 C70 1.382(14) .
C69 C91 1.547(13) .
C70 C71 1.404(14) .
C70 H70A 0.9500 .
C71 C72 1.375(15) .
C71 C101 1.499(15) .
C72 H72A 0.9500 .
C73 C74 1.484(15) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C79 1.390(14) .
C74 C75 1.418(14) .
C75 C76 1.416(15) .
C76 C77 1.422(15) .
C76 C102 1.524(15) .
C77 C78 1.328(15) .
C77 H77A 0.9500 .
C78 C79 1.388(16) .
C78 C112 1.528(15) .
C79 H79A 0.9500 .
C80 C84 1.520(15) .
C80 C85 1.542(13) .
C80 C88 1.551(12) .
C81 C89 1.511(15) .
C81 C86 1.530(14) .
C81 C84 1.530(13) .
C81 H81A 1.0000 .
C82 C86 1.498(17) .
C82 C87 1.527(15) .
C82 C88 1.540(15) .
C82 H82A 1.0000 .
C83 C87 1.520(15) .
C83 C89 1.542(16) .
C83 C85 1.544(13) .
C83 H83A 1.0000 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C95 1.543(13) .
C91 C99 1.545(13) .
C91 C96 1.555(14) .
C92 C97 1.518(14) .
C92 C100 1.529(15) .
C92 C95 1.537(13) .
C92 H92A 1.0000 .
C93 C98 1.499(15) .
C93 C99 1.537(13) .
C93 C97 1.549(14) .
C93 H93A 1.0000 .
C94 C100 1.531(14) .
C94 C98 1.535(14) .
C94 C96 1.551(13) .
C94 H94A 1.0000 .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C101 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C102 C106 1.542(14) .
C102 C107 1.550(16) .
C102 C110 1.559(15) .
C103 C111 1.48(2) .
C103 C106 1.509(16) .
C103 C108 1.534(17) .
C103 H10F 1.0000 .
C104 C109 1.51(2) .
C104 C110 1.515(16) .
C104 C108 1.549(17) .
C104 H10G 1.0000 .
C105 C111 1.52(2) .
C105 C107 1.547(17) .
C105 C109 1.58(2) .
C105 H10H 1.0000 .
C106 H10I 0.9900 .
C106 H10J 0.9900 .
C107 H10K 0.9900 .
C107 H10L 0.9900 .
C108 H10M 0.9900 .
C108 H10N 0.9900 .
C109 H10O 0.9900 .
C109 H10P 0.9900 .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C113 H11J 0.9800 .
C114 C115 1.504(15) .
C114 H11K 0.9900 .
C114 H11L 0.9900 .
C115 H11M 0.9900 .
C115 H11N 0.9900 .
C116 H11O 0.9800 .
C116 H11P 0.9800 .
C116 H11Q 0.9800 .
C201 O202 1.417(13) .
C201 C201 1.50(2) 2_656
C201 H20A 0.9900 .
C201 H20B 0.9900 .
O202 C203 1.415(15) .
C203 H20C 0.9800 .
C203 H20D 0.9800 .
C203 H20E 0.9800 .
C301 O302 1.38(2) .
C301 H30C 0.9800 .
C301 H30D 0.9800 .
C301 H30E 0.9800 .
O302 C303 1.32(2) .
C303 C304 1.51(3) .
C303 H30F 0.9900 .
C303 H30G 0.9900 .
C304 O305 1.42(4) .
C304 O315 1.63(4) .
C304 H30H 0.9900 .
C304 H30I 0.9900 .
O305 C306 1.50(7) .
C306 H30J 0.9800 .
C306 H30K 0.9800 .
C306 H30L 0.9800 .
O315 C316 1.47(5) .
C316 H31C 0.9800 .
C316 H31D 0.9800 .
C316 H31E 0.9800 .
