#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/78/1517859.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_1517859
loop_
_publ_author_name
'Franke, Sebastian M.'
'Rosenzweig, Michael W.'
'Heinemann, Frank W.'
'Meyer, Karsten'
_publ_section_title
;
 Reactivity of uranium(iii) with H2E (E = S, Se, Te): synthesis of a
 series of mononuclear and dinuclear uranium(iv) hydrochalcogenido
 complexes
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              275
_journal_paper_doi               10.1039/C4SC02602K
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
;
 C108 H134 N2 O6 Te2 U2, 6.65(C6 H6), 0.35(C6 H14), 0.35(H2 O) 
;
_chemical_formula_sum            'C150 H179.5 N2 O6.35 Te2 U2'
_chemical_formula_weight         2843.32
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.196(6)
_cell_angle_beta                 102.968(7)
_cell_angle_gamma                101.507(7)
_cell_formula_units_Z            2
_cell_length_a                   16.7730(6)
_cell_length_b                   16.9230(16)
_cell_length_c                   25.039(3)
_cell_measurement_reflns_used    302
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     6426.8(11)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_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      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 φ- and ω-rotations with 1.30 ° and 117 sec per frame
;
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            160728
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2865
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1661
_refine_ls_number_reflns         28322
_refine_ls_number_restraints     419
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+16.5222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                22974
_reflns_number_total             28322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02602k2.cif
_cod_data_source_block           sf1401
_cod_depositor_comments
'Adding full bibliography for 1517854--1517859.cif.'
_cod_original_cell_volume        6426.8(9)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C150 H179.50 N2 O6.35 Te2 U2'
_cod_database_code               1517859
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 0.109556(9) 0.258619(9) 0.713905(6) 0.02450(4) Uani 1 1 d . . .
U2A U 0.286654(19) 0.177281(19) 0.835702(13) 0.02137(8) Uani 0.50 1 d P A 1
Te1A Te 0.16465(8) 0.29348(9) 0.84844(6) 0.0286(3) Uani 0.50 1 d PD A 1
H1AA H 0.0898 0.2088 0.8627 0.034 Uiso 0.50 1 d PRD A 1
Te2A Te 0.19879(9) 0.10051(8) 0.70057(6) 0.0330(3) Uani 0.50 1 d PDU A 1
H2AA H 0.1192 0.0426 0.7192 0.040 Uiso 0.50 1 d PRD A 1
U2B U 0.311035(18) 0.17984(2) 0.831881(13) 0.02242(8) Uani 0.50 1 d P A 2
Te1B Te 0.16959(12) 0.29327(14) 0.85027(8) 0.0568(5) Uani 0.50 1 d PD A 2
H1BA H 0.0666 0.2100 0.8501 0.068 Uiso 0.50 1 d PRD A 2
Te2B Te 0.20263(15) 0.10409(15) 0.69932(9) 0.0680(6) Uani 0.50 1 d PDU A 2
H2BA H 0.1204 0.0260 0.7017 0.082 Uiso 0.50 1 d PRD A 2
O1 O -0.00124(16) 0.15541(17) 0.67320(11) 0.0292(6) Uani 1 1 d . A .
O2 O 0.04280(17) 0.34968(18) 0.69916(12) 0.0324(6) Uani 1 1 d . A .
O3 O 0.21978(16) 0.34467(17) 0.71466(11) 0.0273(6) Uani 1 1 d . A .
O4 O 0.39245(17) 0.27735(18) 0.82793(11) 0.0327(6) Uani 1 1 d . . .
O5A O 0.3674(3) 0.0956(3) 0.8481(2) 0.0270(12) Uani 0.50 1 d P A 1
O5B O 0.4090(4) 0.1167(3) 0.8348(2) 0.0285(12) Uani 0.50 1 d P A 2
O6 O 0.2320(3) 0.1109(2) 0.87858(14) 0.0719(14) Uani 1 1 d . . .
N1 N 0.08971(19) 0.2348(2) 0.60601(13) 0.0267(7) Uani 1 1 d . A .
N2 N 0.3884(3) 0.2525(2) 0.93835(14) 0.0414(10) Uani 1 1 d . . .
C1 C 0.0506(2) 0.1425(3) 0.57165(17) 0.0306(9) Uani 1 1 d . . .
H1A H 0.0887 0.1102 0.5863 0.037 Uiso 1 1 calc R A .
H1B H 0.0501 0.1356 0.5311 0.037 Uiso 1 1 calc R . .
C2 C -0.0378(2) 0.1009(2) 0.57103(17) 0.0275(8) Uani 1 1 d . A .
C3 C -0.0596(2) 0.1029(2) 0.62248(17) 0.0264(8) Uani 1 1 d . . .
C4 C -0.1389(2) 0.0536(2) 0.62104(18) 0.0280(8) Uani 1 1 d . A .
C5 C -0.1946(2) 0.0059(2) 0.56645(19) 0.0332(9) Uani 1 1 d . . .
H5A H -0.2484 -0.0279 0.5644 0.040 Uiso 1 1 calc R A .
C6 C -0.1763(2) 0.0048(3) 0.51492(19) 0.0355(10) Uani 1 1 d . A .
C7 C -0.0967(2) 0.0522(3) 0.51804(18) 0.0322(9) Uani 1 1 d . . .
H7A H -0.0823 0.0513 0.4833 0.039 Uiso 1 1 calc R A .
C8 C 0.0397(2) 0.2889(3) 0.58335(17) 0.0316(9) Uani 1 1 d . . .
H8A H 0.0233 0.2672 0.5405 0.038 Uiso 1 1 calc R A .
H8B H 0.0777 0.3474 0.5958 0.038 Uiso 1 1 calc R . .
C9 C -0.0398(3) 0.2942(3) 0.60124(18) 0.0326(9) Uani 1 1 d . A .
C10 C -0.0333(2) 0.3329(3) 0.65940(18) 0.0307(9) Uani 1 1 d . . .
C11 C -0.1032(3) 0.3547(3) 0.6761(2) 0.0352(10) Uani 1 1 d . A .
C12 C -0.1807(3) 0.3281(3) 0.6321(2) 0.0429(11) Uani 1 1 d . . .
H12A H -0.2292 0.3408 0.6420 0.051 Uiso 1 1 calc R A .
C13 C -0.1900(3) 0.2842(3) 0.5750(2) 0.0454(12) Uani 1 1 d . A .
C14 C -0.1186(3) 0.2697(3) 0.5598(2) 0.0381(10) Uani 1 1 d . . .
H14A H -0.1235 0.2425 0.5204 0.046 Uiso 1 1 calc R A .
C15 C 0.1770(2) 0.2553(3) 0.59741(17) 0.0317(9) Uani 1 1 d . . .
H15A H 0.2099 0.2205 0.6141 0.038 Uiso 1 1 calc R A .
H15B H 0.1700 0.2370 0.5553 0.038 Uiso 1 1 calc R . .
C16 C 0.2294(2) 0.3473(3) 0.62307(17) 0.0341(10) Uani 1 1 d . A .
C17 C 0.2502(2) 0.3896(3) 0.68223(17) 0.0290(9) Uani 1 1 d . . .
C18 C 0.3009(2) 0.4746(3) 0.70735(18) 0.0346(10) Uani 1 1 d . A .
C19 C 0.3338(3) 0.5099(3) 0.6699(2) 0.0537(14) Uani 1 1 d . . .
H19A H 0.3700 0.5665 0.6855 0.064 Uiso 1 1 calc R A .
C20 C 0.3175(4) 0.4681(4) 0.6114(2) 0.0634(17) Uani 1 1 d . A .
C21 C 0.2625(3) 0.3875(4) 0.5879(2) 0.0521(14) Uani 1 1 d . . .
H21A H 0.2470 0.3592 0.5474 0.062 Uiso 1 1 calc R A .
C22 C -0.1665(2) 0.0549(2) 0.67554(19) 0.0312(9) Uani 1 1 d . . .
C23 C -0.2101(4) 0.1475(3) 0.7548(2) 0.0542(14) Uani 1 1 d . . .
H23A H -0.2198 0.2045 0.7700 0.065 Uiso 1 1 calc R A .
C24 C -0.2779(3) -0.0090(3) 0.7176(3) 0.0532(14) Uani 1 1 d . . .
H24A H -0.3322 -0.0542 0.7081 0.064 Uiso 1 1 calc R A .
C25 C -0.1265(4) 0.0495(4) 0.7783(3) 0.0623(16) Uani 1 1 d . . .
H25A H -0.0810 0.0427 0.8088 0.075 Uiso 1 1 calc R A .
C26 C -0.1824(3) 0.1422(3) 0.7000(2) 0.0392(10) Uani 1 1 d . A .
H26A H -0.1297 0.1881 0.7090 0.047 Uiso 1 1 calc R . .
H26B H -0.2272 0.1506 0.6704 0.047 Uiso 1 1 calc R . .
C27 C -0.0987(3) 0.0404(3) 0.7222(2) 0.0469(12) Uani 1 1 d . A .
H27A H -0.0434 0.0826 0.7309 0.056 Uiso 1 1 calc R . .
H27B H -0.0914 -0.0172 0.7076 0.056 Uiso 1 1 calc R . .
C28 C -0.2923(4) 0.0781(3) 0.7401(3) 0.0565(15) Uani 1 1 d . A .
H28A H -0.3114 0.0820 0.7751 0.068 Uiso 1 1 calc R . .
H28B H -0.3372 0.0859 0.7104 0.068 Uiso 1 1 calc R . .
C29 C -0.2088(4) -0.0222(4) 0.7634(3) 0.0686(17) Uani 1 1 d . A .
H29A H -0.1987 -0.0783 0.7482 0.082 Uiso 1 1 calc R . .
H29B H -0.2271 -0.0205 0.7985 0.082 Uiso 1 1 calc R . .
C30 C -0.2506(3) -0.0140(3) 0.6625(2) 0.0436(11) Uani 1 1 d . A .
H30A H -0.2958 -0.0059 0.6331 0.052 Uiso 1 1 calc R . .
H30B H -0.2429 -0.0710 0.6466 0.052 Uiso 1 1 calc R . .
C31 C -0.1416(4) 0.1356(4) 0.7997(2) 0.0671(18) Uani 1 1 d . A .
H31A H -0.1586 0.1408 0.8356 0.081 Uiso 1 1 calc R . .
H31B H -0.0882 0.1808 0.8090 0.081 Uiso 1 1 calc R . .
C32 C -0.2414(3) -0.0460(3) 0.4574(2) 0.0521(14) Uani 1 1 d . . .
H32A H -0.2574 -0.1061 0.4548 0.078 Uiso 1 1 calc R A .
H32B H -0.2172 -0.0401 0.4260 0.078 Uiso 1 1 calc R . .
H32C H -0.2919 -0.0247 0.4541 0.078 Uiso 1 1 calc R . .
C33 C -0.0936(3) 0.4079(3) 0.7382(2) 0.0376(10) Uani 1 1 d . . .
C34 C -0.0572(4) 0.4160(3) 0.8442(2) 0.0554(14) Uani 1 1 d . . .
H34A H -0.0412 0.3841 0.8714 0.066 Uiso 1 1 calc R A .
C35 C -0.0124(3) 0.5470(3) 0.8181(3) 0.0527(14) Uani 1 1 d . . .
H35A H 0.0334 0.6011 0.8287 0.063 Uiso 1 1 calc R A .
C36 C -0.1656(3) 0.4852(3) 0.8061(3) 0.0613(16) Uani 1 1 d . . .
H36A H -0.2203 0.4988 0.8084 0.074 Uiso 1 1 calc R A .
C37 C -0.0694(3) 0.3613(3) 0.7819(2) 0.0425(11) Uani 1 1 d . A .
H37A H -0.1147 0.3078 0.7718 0.051 Uiso 1 1 calc R . .
H37B H -0.0160 0.3462 0.7793 0.051 Uiso 1 1 calc R . .
C38 C -0.1766(3) 0.4301(3) 0.7444(3) 0.0532(14) Uani 1 1 d . A .
H38A H -0.1940 0.4609 0.7171 0.064 Uiso 1 1 calc R . .
H38B H -0.2224 0.3769 0.7340 0.064 Uiso 1 1 calc R . .
C39 C 0.0128(3) 0.4981(3) 0.8596(2) 0.0572(15) Uani 1 1 d . A .
H39A H 0.0667 0.4846 0.8568 0.069 Uiso 1 1 calc R . .
H39B H 0.0216 0.5336 0.8999 0.069 Uiso 1 1 calc R . .
C40 C -0.0956(3) 0.5681(3) 0.8226(3) 0.0649(17) Uani 1 1 d . A .
H40A H -0.1114 0.6007 0.7963 0.078 Uiso 1 1 calc R . .
H40B H -0.0883 0.6035 0.8626 0.078 Uiso 1 1 calc R . .
C41 C -0.0239(3) 0.4933(3) 0.7562(2) 0.0430(11) Uani 1 1 d . A .
H41A H 0.0306 0.4816 0.7531 0.052 Uiso 1 1 calc R . .
H41B H -0.0400 0.5255 0.7296 0.052 Uiso 1 1 calc R . .
C42 C -0.1418(4) 0.4371(4) 0.8477(3) 0.0706(19) Uani 1 1 d . A .
H42A H -0.1874 0.3838 0.8376 0.085 Uiso 1 1 calc R . .
H42B H -0.1354 0.4722 0.8877 0.085 Uiso 1 1 calc R . .
C43 C -0.2757(3) 0.2555(4) 0.5294(3) 0.0685(17) Uani 1 1 d . . .
H43A H -0.2872 0.1955 0.5069 0.103 Uiso 1 1 calc R A .
H43B H -0.2752 0.2901 0.5036 0.103 Uiso 1 1 calc R . .
H43C H -0.3203 0.2624 0.5483 0.103 Uiso 1 1 calc R . .
C44 C 0.3170(3) 0.5256(3) 0.77064(18) 0.0335(9) Uani 1 1 d . . .
C45 C 0.3723(4) 0.5350(3) 0.8753(2) 0.0648(18) Uani 1 1 d . . .
H45A H 0.3983 0.5055 0.9015 0.078 Uiso 1 1 calc R A .
C46 C 0.3922(3) 0.6685(3) 0.8495(3) 0.0566(15) Uani 1 1 d . . .
H46A H 0.4317 0.7261 0.8584 0.068 Uiso 1 1 calc R A .
C47 C 0.2484(3) 0.5894(3) 0.8455(2) 0.0480(12) Uani 1 1 d . . .
H47A H 0.1928 0.5951 0.8521 0.058 Uiso 1 1 calc R A .
C48 C 0.3591(3) 0.4832(3) 0.8121(2) 0.0497(13) Uani 1 1 d . A .
H48A H 0.4148 0.4788 0.8064 0.060 Uiso 1 1 calc R . .
H48B H 0.3228 0.4249 0.8034 0.060 Uiso 1 1 calc R . .
C49 C 0.2333(3) 0.5369(3) 0.78214(19) 0.0383(10) Uani 1 1 d . A .
H49A H 0.1935 0.4803 0.7732 0.046 Uiso 1 1 calc R . .
H49B H 0.2070 0.5660 0.7564 0.046 Uiso 1 1 calc R . .
C50 C 0.4317(4) 0.6226(4) 0.8888(3) 0.077(2) Uani 1 1 d . A .
H50A H 0.4869 0.6169 0.8827 0.092 Uiso 1 1 calc R . .
H50B H 0.4423 0.6561 0.9298 0.092 Uiso 1 1 calc R . .
C51 C 0.3083(3) 0.6782(3) 0.8592(3) 0.0533(13) Uani 1 1 d . A .
H51A H 0.2825 0.7081 0.8338 0.064 Uiso 1 1 calc R . .
H51B H 0.3177 0.7123 0.8999 0.064 Uiso 1 1 calc R . .
C52 C 0.3759(3) 0.6163(3) 0.7860(2) 0.0506(13) Uani 1 1 d . A .
H52A H 0.4309 0.6122 0.7788 0.061 Uiso 1 1 calc R . .
H52B H 0.3494 0.6459 0.7606 0.061 Uiso 1 1 calc R . .
C53 C 0.2889(4) 0.5445(3) 0.8849(2) 0.0614(16) Uani 1 1 d . A .
H53A H 0.2984 0.5778 0.9258 0.074 Uiso 1 1 calc R . .
H53B H 0.2501 0.4876 0.8768 0.074 Uiso 1 1 calc R . .
C54 C 0.3576(5) 0.5125(5) 0.5746(3) 0.100(3) Uani 1 1 d U . .
H54A H 0.3860 0.4758 0.5531 0.150 Uiso 1 1 calc R A .
H54B H 0.3994 0.5662 0.5997 0.150 Uiso 1 1 calc R . .
H54C H 0.3133 0.5243 0.5473 0.150 Uiso 1 1 calc R . .
C55 C 0.4180(3) 0.3456(2) 0.94604(17) 0.0387(11) Uani 1 1 d . A .
H55A H 0.4409 0.3771 0.9880 0.046 Uiso 1 1 calc R . .
H55B H 0.3679 0.3645 0.9308 0.046 Uiso 1 1 calc R . .
C56 C 0.4849(3) 0.3708(2) 0.91738(17) 0.0334(9) Uani 1 1 d . . .
C57 C 0.4689(3) 0.3369(2) 0.85740(17) 0.0292(9) Uani 1 1 d . A .
C58 C 0.5295(3) 0.3620(3) 0.82991(17) 0.0305(9) Uani 1 1 d . . .
C59 C 0.6047(3) 0.4237(3) 0.86605(19) 0.0363(10) Uani 1 1 d . A .
H59A H 0.6466 0.4428 0.8488 0.044 Uiso 1 1 calc R . .
C60 C 0.6216(3) 0.4590(3) 0.92585(19) 0.0415(11) Uani 1 1 d . . .
C61 C 0.5612(3) 0.4312(3) 0.95081(18) 0.0395(11) Uani 1 1 d . A .
H61A H 0.5717 0.4537 0.9915 0.047 Uiso 1 1 calc R . .
C62 C 0.4610(4) 0.2170(3) 0.9550(2) 0.0624(18) Uani 1 1 d . A .
H62A H 0.5061 0.2632 0.9867 0.075 Uiso 0.50 1 calc PR B 1
H62B H 0.4414 0.1724 0.9716 0.075 Uiso 0.50 1 calc PR B 1
H62C H 0.4758 0.2309 0.9968 0.075 Uiso 0.50 1 d PR B 2
H62D H 0.5087 0.2496 0.9469 0.075 Uiso 0.50 1 d PR B 2
C63A C 0.4962(5) 0.1849(5) 0.9173(3) 0.0273(16) Uani 0.50 1 d P A 1
C64A C 0.4545(5) 0.1169(5) 0.8658(3) 0.0249(17) Uani 0.50 1 d P A 1
C65A C 0.4996(5) 0.0702(4) 0.8348(3) 0.0233(15) Uani 0.50 1 d P A 1
C66A C 0.5888(5) 0.1023(5) 0.8554(3) 0.0273(16) Uani 0.50 1 d P A 1
H66A H 0.6214 0.0724 0.8355 0.033 Uiso 0.50 1 calc PR A 1
C67A C 0.6334(6) 0.1759(6) 0.9035(4) 0.035(2) Uani 0.50 1 d P A 1
C68A C 0.5845(2) 0.2137(2) 0.93393(16) 0.0331(18) Uani 0.50 1 d P A 1
H68A H 0.6124 0.2615 0.9678 0.040 Uiso 0.50 1 calc PR A 1
C63B C 0.4588(2) 0.1223(2) 0.93099(16) 0.0303(17) Uani 0.50 1 d PR A 2
C64B C 0.4368(2) 0.0767(2) 0.87243(16) 0.0274(17) Uani 0.50 1 d PR A 2
C65B C 0.4372(2) -0.0082(2) 0.85501(16) 0.0323(18) Uani 0.50 1 d PR A 2
C66B C 0.4597(2) -0.0476(2) 0.89616(16) 0.043(2) Uani 0.50 1 d PR A 2
H66B H 0.4628 -0.1034 0.8844 0.051 Uiso 0.50 1 d PR A 2
C67B C 0.4768(7) -0.0032(6) 0.9557(4) 0.044(2) Uani 0.50 1 d PU A 2
C68B C 0.4816(5) 0.0831(6) 0.9709(4) 0.045(2) Uani 0.50 1 d P A 2
H68B H 0.5017 0.1162 1.0108 0.054 Uiso 0.50 1 calc PR A 2
C69 C 0.3322(4) 0.2460(3) 0.97649(18) 0.0515(14) Uani 1 1 d . A .
H69A H 0.2836 0.2680 0.9631 0.062 Uiso 1 1 calc R . .
H69B H 0.3647 0.2840 1.0162 0.062 Uiso 1 1 calc R . .
C70 C 0.2976(4) 0.1589(3) 0.97954(19) 0.0514(14) Uani 1 1 d . . .
C71 C 0.2442(4) 0.0927(3) 0.92954(19) 0.0528(14) Uani 1 1 d . A .
C72 C 0.2069(3) 0.0123(3) 0.9323(2) 0.0457(12) Uani 1 1 d . . .
C73 C 0.2285(4) 0.0024(3) 0.9870(2) 0.0554(14) Uani 1 1 d . A .
H73A H 0.2046 -0.0514 0.9903 0.067 Uiso 1 1 calc R . .
C74 C 0.2823(4) 0.0652(3) 1.0366(2) 0.0592(15) Uani 1 1 d . . .
C75 C 0.3154(4) 0.1440(3) 1.0323(2) 0.0518(13) Uani 1 1 d . A .
H75A H 0.3510 0.1889 1.0660 0.062 Uiso 1 1 calc R . .
C76 C 0.5204(2) 0.3220(3) 0.76578(17) 0.0304(9) Uani 1 1 d . A .
C77 C 0.4258(3) 0.2764(4) 0.66176(19) 0.0476(13) Uani 1 1 d . A .
H77A H 0.3695 0.2750 0.6369 0.057 Uiso 1 1 calc R . .
C78 C 0.5830(3) 0.3276(3) 0.68270(18) 0.0344(9) Uani 1 1 d . A .
H78A H 0.6301 0.3602 0.6720 0.041 Uiso 1 1 calc R . .
C79 C 0.5174(3) 0.1867(3) 0.69108(18) 0.0356(10) Uani 1 1 d . A .
H79A H 0.5216 0.1271 0.6852 0.043 Uiso 1 1 calc R . .
C80 C 0.4346(3) 0.3217(3) 0.72586(18) 0.0400(11) Uani 1 1 d . . .
H80A H 0.3868 0.2921 0.7368 0.048 Uiso 1 1 calc R A .
H80B H 0.4318 0.3810 0.7310 0.048 Uiso 1 1 calc R . .
C81 C 0.5256(3) 0.2293(2) 0.75470(17) 0.0312(9) Uani 1 1 d . . .
H81A H 0.5807 0.2289 0.7792 0.037 Uiso 1 1 calc R A .
H81B H 0.4795 0.1967 0.7656 0.037 Uiso 1 1 calc R . .
C82 C 0.4975(3) 0.3268(3) 0.6447(2) 0.0456(12) Uani 1 1 d . . .
H82A H 0.4922 0.2998 0.6034 0.055 Uiso 1 1 calc R A .
H82B H 0.4935 0.3858 0.6502 0.055 Uiso 1 1 calc R . .
C83 C 0.5888(3) 0.2365(3) 0.67344(19) 0.0363(10) Uani 1 1 d . . .
H83A H 0.6449 0.2369 0.6970 0.044 Uiso 1 1 calc R A .
H83B H 0.5832 0.2086 0.6322 0.044 Uiso 1 1 calc R . .
C84 C 0.5916(3) 0.3692(3) 0.74657(17) 0.0324(9) Uani 1 1 d . . .
H84A H 0.5899 0.4290 0.7532 0.039 Uiso 1 1 calc R A .
H84B H 0.6475 0.3696 0.7705 0.039 Uiso 1 1 calc R . .
C85 C 0.4323(3) 0.1850(3) 0.65333(19) 0.0474(13) Uani 1 1 d . . .
H85A H 0.3857 0.1525 0.6638 0.057 Uiso 1 1 calc R A .
H85B H 0.4267 0.1564 0.6122 0.057 Uiso 1 1 calc R . .
C86 C 0.7060(3) 0.5240(4) 0.9616(2) 0.0601(15) Uani 1 1 d . A .
H86A H 0.7137 0.5312 1.0027 0.090 Uiso 1 1 calc R . .
H86B H 0.7063 0.5786 0.9550 0.090 Uiso 1 1 calc R . .
H86C H 0.7525 0.5040 0.9501 0.090 Uiso 1 1 calc R . .
C87A C 0.4560(5) -0.0117(4) 0.7836(3) 0.0199(15) Uani 0.50 1 d P A 1
C88A C 0.3532(5) -0.1584(5) 0.7513(4) 0.0346(19) Uani 0.50 1 d P A 1
H88A H 0.3194 -0.2026 0.7635 0.042 Uiso 0.50 1 calc PR A 1
C89A C 0.4733(6) -0.1353(6) 0.7095(4) 0.034(2) Uani 0.50 1 d P A 1
H89A H 0.5163 -0.1609 0.6949 0.041 Uiso 0.50 1 calc PR A 1
C90A C 0.3532(6) -0.0746(6) 0.6828(3) 0.029(2) Uani 0.50 1 d P A 1
H90A H 0.3164 -0.0610 0.6510 0.035 Uiso 0.50 1 calc PR A 1
C91A C 0.4003(5) -0.0766(5) 0.8020(3) 0.0265(19) Uani 0.50 1 d PU A 1
H91A H 0.3584 -0.0513 0.8174 0.032 Uiso 0.50 1 calc PR A 1
H91B H 0.4364 -0.0905 0.8334 0.032 Uiso 0.50 1 calc PR A 1
C92A C 0.3992(5) 0.0077(5) 0.7332(3) 0.0272(16) Uani 0.50 1 d P A 1
H92A H 0.3569 0.0344 0.7469 0.033 Uiso 0.50 1 calc PR A 1
H92B H 0.4348 0.0482 0.7200 0.033 Uiso 0.50 1 calc PR A 1
C93A C 0.4164(8) -0.1959(7) 0.7159(4) 0.042(3) Uani 0.50 1 d PU A 1
H93A H 0.4464 -0.2285 0.7370 0.050 Uiso 0.50 1 calc PR A 1
H93B H 0.3815 -0.2357 0.6772 0.050 Uiso 0.50 1 calc PR A 1
C94A C 0.4174(6) -0.1142(6) 0.6601(4) 0.036(2) Uani 0.50 1 d P A 1
H94A H 0.4532 -0.0740 0.6469 0.043 Uiso 0.50 1 calc PR A 1
H94B H 0.3876 -0.1667 0.6269 0.043 Uiso 0.50 1 calc PR A 1
C95A C 0.5201(5) -0.0532(5) 0.7597(3) 0.0282(17) Uani 0.50 1 d P A 1
H95A H 0.5557 -0.0131 0.7463 0.034 Uiso 0.50 1 calc PR A 1
H95B H 0.5580 -0.0660 0.7909 0.034 Uiso 0.50 1 calc PR A 1
C96A C 0.2976(6) -0.1362(6) 0.7030(4) 0.034(2) Uani 0.50 1 d P A 1
H96A H 0.2660 -0.1887 0.6701 0.041 Uiso 0.50 1 calc PR A 1
H96B H 0.2556 -0.1098 0.7174 0.041 Uiso 0.50 1 calc PR A 1
C97A C 0.7256(6) 0.2086(7) 0.9193(5) 0.060(3) Uani 0.50 1 d P A 1
H97A H 0.7487 0.2317 0.9616 0.090 Uiso 0.50 1 calc PR A 1
H97B H 0.7401 0.2536 0.9025 0.090 Uiso 0.50 1 calc PR A 1
H97C H 0.7499 0.1623 0.9046 0.090 Uiso 0.50 1 calc PR A 1
C87B C 0.4254(5) -0.0567(5) 0.7901(4) 0.032(2) Uani 0.50 1 d P A 2
C88B C 0.4791(7) -0.0564(6) 0.7041(4) 0.047(2) Uani 0.50 1 d P A 2
H88B H 0.5223 -0.0237 0.6904 0.056 Uiso 0.50 1 calc PR A 2
C89B C 0.4266(7) -0.1969(7) 0.7314(4) 0.038(2) Uani 0.50 1 d PU A 2
H89B H 0.4346 -0.2541 0.7310 0.046 Uiso 0.50 1 calc PR A 2
C90B C 0.3234(7) -0.1122(8) 0.6882(5) 0.052(3) Uani 0.50 1 d P A 2
H90B H 0.2651 -0.1167 0.6646 0.063 Uiso 0.50 1 calc PR A 2
C91B C 0.4915(6) -0.0099(5) 0.7676(4) 0.033(2) Uani 0.50 1 d P A 2
H91C H 0.4863 0.0486 0.7721 0.040 Uiso 0.50 1 calc PR A 2
H91D H 0.5493 -0.0056 0.7908 0.040 Uiso 0.50 1 calc PR A 2
C92B C 0.3351(6) -0.0678(6) 0.7517(4) 0.045(2) Uani 0.50 1 d P A 2
H92C H 0.2926 -0.1015 0.7647 0.054 Uiso 0.50 1 calc PR A 2
H92D H 0.3248 -0.0112 0.7563 0.054 Uiso 0.50 1 calc PR A 2
C93B C 0.4911(8) -0.1448(6) 0.6971(5) 0.048(3) Uani 0.50 1 d P A 2
H93C H 0.5515 -0.1404 0.7147 0.057 Uiso 0.50 1 calc PR A 2
H93D H 0.4750 -0.1780 0.6555 0.057 Uiso 0.50 1 calc PR A 2
C94B C 0.3356(8) -0.2022(7) 0.6809(6) 0.078(4) Uani 0.50 1 d P A 2
H94C H 0.3396 -0.2274 0.6415 0.094 Uiso 0.50 1 calc PR A 2
H94D H 0.2859 -0.2393 0.6857 0.094 Uiso 0.50 1 calc PR A 2
C95B C 0.4350(7) -0.1488(6) 0.7810(5) 0.049(3) Uani 0.50 1 d P A 2
H95C H 0.4922 -0.1436 0.8056 0.059 Uiso 0.50 1 calc PR A 2
H95D H 0.3931 -0.1785 0.7965 0.059 Uiso 0.50 1 calc PR A 2
C96B C 0.3899(8) -0.0631(7) 0.6677(4) 0.055(3) Uani 0.50 1 d P A 2
H96C H 0.3828 -0.0054 0.6715 0.066 Uiso 0.50 1 calc PR A 2
H96D H 0.3823 -0.0927 0.6264 0.066 Uiso 0.50 1 calc PR A 2
C97B C 0.4962(9) -0.0480(9) 1.0004(6) 0.076(4) Uani 0.50 1 d PU A 2
H97D H 0.4731 -0.1097 0.9818 0.114 Uiso 0.50 1 calc PR A 2
H97E H 0.4700 -0.0290 1.0310 0.114 Uiso 0.50 1 calc PR A 2
H97F H 0.5579 -0.0341 1.0173 0.114 Uiso 0.50 1 calc PR A 2
C98 C 0.1452(3) -0.0610(3) 0.8797(2) 0.0401(10) Uani 1 1 d U A .
C99 C 0.1292(4) -0.1664(4) 0.7828(3) 0.0744(17) Uani 1 1 d U A .
H99A H 0.1604 -0.1857 0.7544 0.089 Uiso 1 1 calc R . .
C100 C 0.0442(3) -0.2110(3) 0.8446(2) 0.0527(12) Uani 1 1 d U A .
H10A H 0.0197 -0.2593 0.8573 0.063 Uiso 1 1 calc R . .
C101 C 0.0096(5) -0.1079(4) 0.7963(3) 0.0839(19) Uani 1 1 d U A .
H10B H -0.0379 -0.0884 0.7766 0.101 Uiso 1 1 calc R . .
C102 C 0.1913(4) -0.0931(4) 0.8373(3) 0.0673(17) Uani 1 1 d U . .
H10C H 0.2371 -0.1143 0.8563 0.081 Uiso 1 1 calc R A .
H10D H 0.2179 -0.0457 0.8252 0.081 Uiso 1 1 calc R . .
C103 C 0.0701(4) -0.0336(4) 0.8496(3) 0.0670(16) Uani 1 1 d U . .
H10E H 0.0918 0.0153 0.8372 0.080 Uiso 1 1 calc R A .
H10F H 0.0383 -0.0151 0.8773 0.080 Uiso 1 1 calc R . .
C104 C 0.0945(4) -0.2394(3) 0.8040(3) 0.0678(16) Uani 1 1 d U . .
H10G H 0.0576 -0.2890 0.7705 0.081 Uiso 1 1 calc R A .
H10H H 0.1422 -0.2571 0.8242 0.081 Uiso 1 1 calc R . .
C105 C -0.0258(4) -0.1801(4) 0.8157(3) 0.0695(16) Uani 1 1 d U . .
H10I H -0.0657 -0.2273 0.7819 0.083 Uiso 1 1 calc R A .
H10J H -0.0579 -0.1611 0.8431 0.083 Uiso 1 1 calc R . .
C106 C 0.1044(4) -0.1374(3) 0.8973(2) 0.0550(13) Uani 1 1 d U . .
H10K H 0.1499 -0.1577 0.9174 0.066 Uiso 1 1 calc R A .
H10L H 0.0723 -0.1181 0.9246 0.066 Uiso 1 1 calc R . .
C107 C 0.0595(5) -0.1338(5) 0.7562(3) 0.087(2) Uani 1 1 d U . .
H10M H 0.0842 -0.0844 0.7452 0.104 Uiso 1 1 calc R A .
H10N H 0.0213 -0.1787 0.7205 0.104 Uiso 1 1 calc R . .
C108 C 0.3050(5) 0.0475(4) 1.0937(3) 0.084(2) Uani 1 1 d . A .
H10O H 0.3430 0.0993 1.1239 0.126 Uiso 1 1 calc R . .
H10P H 0.3336 0.0021 1.0898 0.126 Uiso 1 1 calc R . .
H10Q H 0.2530 0.0297 1.1042 0.126 Uiso 1 1 calc R . .
C201 C -0.0586(4) 0.1442(4) 0.3997(3) 0.0649(16) Uani 1 1 d . . .
H20A H -0.1122 0.1048 0.3917 0.078 Uiso 1 1 calc R . .
C202 C -0.0540(4) 0.2280(4) 0.4080(3) 0.0655(16) Uani 1 1 d . . .
H20B H -0.1038 0.2471 0.4057 0.079 Uiso 1 1 calc R . .
C203 C 0.0241(5) 0.2845(4) 0.4198(3) 0.0678(17) Uani 1 1 d . . .
H20C H 0.0283 0.3432 0.4259 0.081 Uiso 1 1 calc R . .
C204 C 0.0964(4) 0.2565(4) 0.4227(3) 0.0678(17) Uani 1 1 d . . .
H20D H 0.1502 0.2954 0.4305 0.081 Uiso 1 1 calc R . .
C205 C 0.0894(4) 0.1713(4) 0.4143(3) 0.0660(16) Uani 1 1 d . . .
H20E H 0.1386 0.1511 0.4165 0.079 Uiso 1 1 calc R . .
C206 C 0.0116(4) 0.1160(4) 0.4026(3) 0.0673(17) Uani 1 1 d . . .
H20F H 0.0068 0.0572 0.3964 0.081 Uiso 1 1 calc R . .
C301 C 0.4845(2) 0.2193(3) 0.4625(2) 0.0777(17) Uani 1 1 d GU . .
H30C H 0.5272 0.1901 0.4664 0.093 Uiso 1 1 calc R . .
C302 C 0.4109(3) 0.1931(2) 0.4773(2) 0.0669(16) Uani 1 1 d GU . .
H30D H 0.4034 0.1461 0.4914 0.080 Uiso 1 1 calc R . .
C303 C 0.3484(2) 0.2358(3) 0.4716(2) 0.095(2) Uani 1 1 d GU . .
H30E H 0.2981 0.2180 0.4817 0.114 Uiso 1 1 calc R . .
C304 C 0.3594(3) 0.3047(3) 0.4510(3) 0.115(3) Uani 1 1 d GU . .
H30F H 0.3167 0.3339 0.4470 0.137 Uiso 1 1 calc R . .
C305 C 0.4330(4) 0.3309(3) 0.4361(3) 0.121(3) Uani 1 1 d GU . .
H30G H 0.4405 0.3780 0.4220 0.146 Uiso 1 1 calc R . .
C306 C 0.4955(3) 0.2882(3) 0.4418(3) 0.111(2) Uani 1 1 d GU . .
H30H H 0.5458 0.3061 0.4317 0.133 Uiso 1 1 calc R . .
C401 C 0.5829(4) 0.0421(4) 0.5303(3) 0.0654(16) Uani 1 1 d . . .
H401 H 0.6407 0.0714 0.5511 0.078 Uiso 1 1 calc R . .
C402 C 0.5552(4) 0.0251(4) 0.4717(3) 0.0688(18) Uani 1 1 d . . .
H402 H 0.5940 0.0427 0.4519 0.083 Uiso 1 1 calc R . .
C403 C 0.4724(4) -0.0171(4) 0.4415(2) 0.0657(17) Uani 1 1 d . . .
H403 H 0.4536 -0.0289 0.4008 0.079 Uiso 1 1 calc R . .
C501 C 0.8263(4) 0.3993(5) 0.4011(3) 0.144(3) Uani 1 1 d GU . .
H50C H 0.7760 0.3670 0.4051 0.173 Uiso 1 1 calc R . .
C502 C 0.8460(4) 0.3771(4) 0.3491(3) 0.132(3) Uani 1 1 d GU . .
H50D H 0.8091 0.3296 0.3175 0.158 Uiso 1 1 calc R . .
C503 C 0.9197(5) 0.4242(4) 0.3434(2) 0.120(3) Uani 1 1 d GU . .
H50E H 0.9332 0.4090 0.3078 0.144 Uiso 1 1 calc R . .
C504 C 0.9737(4) 0.4936(4) 0.3896(3) 0.128(3) Uani 1 1 d GU . .
H50F H 1.0241 0.5258 0.3857 0.154 Uiso 1 1 calc R . .
C505 C 0.9540(5) 0.5158(4) 0.4416(3) 0.156(3) Uani 1 1 d GU . .
H50G H 0.9909 0.5632 0.4732 0.187 Uiso 1 1 calc R . .
C506 C 0.8803(6) 0.4687(5) 0.4474(3) 0.171(4) Uani 1 1 d GU . .
H50H H 0.8669 0.4838 0.4829 0.205 Uiso 1 1 calc R . .
C601 C 0.3381(4) 0.2469(4) 0.2318(3) 0.114(2) Uani 1 1 d GU . .
H60A H 0.3505 0.2126 0.2555 0.137 Uiso 1 1 calc R . .
C602 C 0.2574(3) 0.2265(3) 0.1934(3) 0.098(2) Uani 1 1 d GU . .
H60B H 0.2146 0.1783 0.1908 0.117 Uiso 1 1 calc R . .
C603 C 0.2393(3) 0.2767(4) 0.1589(2) 0.106(2) Uani 1 1 d GU . .
H60C H 0.1842 0.2627 0.1326 0.128 Uiso 1 1 calc R . .
C604 C 0.3019(4) 0.3472(3) 0.1627(3) 0.109(2) Uani 1 1 d GU . .
H60D H 0.2896 0.3815 0.1391 0.131 Uiso 1 1 calc R . .
C605 C 0.3827(3) 0.3676(3) 0.2011(3) 0.117(3) Uani 1 1 d GU . .
H60E H 0.4255 0.4158 0.2038 0.141 Uiso 1 1 calc R . .
C606 C 0.4007(3) 0.3174(4) 0.2357(3) 0.137(3) Uani 1 1 d GU . .
H60F H 0.4559 0.3314 0.2619 0.164 Uiso 1 1 calc R . .
C701 C 0.1973(5) 0.4620(5) 0.3980(3) 0.129(3) Uani 1 1 d GU . .
H70A H 0.1513 0.4619 0.4143 0.155 Uiso 1 1 calc R . .
C702 C 0.1870(4) 0.4011(4) 0.3456(3) 0.126(3) Uani 1 1 d GU . .
H70B H 0.1339 0.3594 0.3261 0.151 Uiso 1 1 calc R . .
C703 C 0.2542(5) 0.4013(4) 0.3217(2) 0.130(3) Uani 1 1 d GU . .
H70C H 0.2472 0.3597 0.2859 0.156 Uiso 1 1 calc R . .
C704 C 0.3319(4) 0.4623(5) 0.3503(3) 0.133(3) Uani 1 1 d GU . .
H70D H 0.3779 0.4624 0.3340 0.160 Uiso 1 1 calc R . .
C705 C 0.3422(4) 0.5232(4) 0.4027(3) 0.139(3) Uani 1 1 d GU . .
H70E H 0.3953 0.5649 0.4223 0.167 Uiso 1 1 calc R . .
C706 C 0.2750(6) 0.5231(4) 0.4266(2) 0.137(3) Uani 1 1 d GU . .
H70F H 0.2821 0.5647 0.4624 0.164 Uiso 1 1 calc R . .
C801 C -0.0043(7) 0.1252(6) 0.9732(4) 0.123(4) Uani 0.65 1 d PGU C 1
H80C H -0.0285 0.0656 0.9630 0.148 Uiso 0.65 1 calc PR C 1
C802 C -0.0566(4) 0.1780(8) 0.9654(4) 0.112(4) Uani 0.65 1 d PGU C 1
H80D H -0.1165 0.1545 0.9499 0.135 Uiso 0.65 1 calc PR C 1
C803 C -0.0212(6) 0.2652(7) 0.9803(5) 0.127(4) Uani 0.65 1 d PGU C 1
H80E H -0.0570 0.3013 0.9750 0.152 Uiso 0.65 1 calc PR C 1
C804 C 0.0664(7) 0.2996(6) 1.0029(5) 0.143(5) Uani 0.65 1 d PGU C 1
H80F H 0.0905 0.3593 1.0131 0.171 Uiso 0.65 1 calc PR C 1
C805 C 0.1187(4) 0.2469(8) 1.0107(4) 0.135(4) Uani 0.65 1 d PGU C 1
H80G H 0.1786 0.2704 1.0261 0.162 Uiso 0.65 1 calc PR C 1
C806 C 0.0833(6) 0.1596(7) 0.9958(4) 0.122(4) Uani 0.65 1 d PGU C 1
H80H H 0.1191 0.1236 1.0011 0.146 Uiso 0.65 1 calc PR C 1
C811 C -0.0738(12) 0.0458(16) 0.9388(9) 0.094(6) Uani 0.35 1 d PU D 2
H81C H -0.1009 0.0121 0.8980 0.141 Uiso 0.35 1 calc PR D 2
H81D H -0.1010 0.0913 0.9495 0.141 Uiso 0.35 1 calc PR D 2
H81E H -0.0801 0.0090 0.9628 0.141 Uiso 0.35 1 calc PR D 2
C812 C 0.0111(10) 0.0808(11) 0.9473(7) 0.057(3) Uani 0.35 1 d PU D 2
H81F H 0.0170 0.1168 0.9222 0.068 Uiso 0.35 1 calc PR D 2
H81G H 0.0379 0.0346 0.9357 0.068 Uiso 0.35 1 calc PR D 2
C813 C 0.0534(13) 0.1294(13) 1.0040(8) 0.075(4) Uani 0.35 1 d PU D 2
H81H H 0.1142 0.1305 1.0120 0.090 Uiso 0.35 1 calc PR D 2
H81I H 0.0297 0.1027 1.0298 0.090 Uiso 0.35 1 calc PR D 2
C814 C 0.0459(14) 0.2254(13) 1.0182(8) 0.078(4) Uani 0.35 1 d PU D 2
H81J H -0.0140 0.2263 1.0142 0.093 Uiso 0.35 1 calc PR D 2
H81K H 0.0809 0.2600 1.0581 0.093 Uiso 0.35 1 calc PR D 2
C815 C 0.0763(12) 0.2577(12) 0.9771(7) 0.064(4) Uani 0.35 1 d PU D 2
H81L H 0.0470 0.2172 0.9376 0.076 Uiso 0.35 1 calc PR D 2
H81M H 0.1380 0.2630 0.9848 0.076 Uiso 0.35 1 calc PR D 2
C816 C 0.0616(16) 0.3416(16) 0.9799(9) 0.102(7) Uani 0.35 1 d PU D 2
H81N H 0.0821 0.3616 0.9508 0.154 Uiso 0.35 1 calc PR D 2
H81O H 0.0923 0.3823 1.0185 0.154 Uiso 0.35 1 calc PR D 2
H81P H 0.0005 0.3365 0.9724 0.154 Uiso 0.35 1 calc PR D 2
C901 C 0.7242(8) 0.2828(7) 0.9134(5) 0.100(4) Uani 0.50 1 d PGU E 2
H901 H 0.7256 0.3118 0.8857 0.120 Uiso 0.50 1 calc PR E 2
C902 C 0.6673(6) 0.2030(7) 0.8980(4) 0.091(4) Uani 0.50 1 d PGU E 2
H902 H 0.6297 0.1774 0.8598 0.109 Uiso 0.50 1 calc PR E 2
C903 C 0.6652(6) 0.1606(5) 0.9386(5) 0.090(3) Uani 0.50 1 d PGU E 2
H903 H 0.6263 0.1061 0.9280 0.108 Uiso 0.50 1 calc PR E 2
C904 C 0.7201(7) 0.1981(7) 0.9945(4) 0.083(3) Uani 0.50 1 d PGU E 2
H904 H 0.7187 0.1691 1.0221 0.099 Uiso 0.50 1 calc PR E 2
C905 C 0.7770(6) 0.2779(7) 1.0098(4) 0.097(4) Uani 0.50 1 d PGU E 2
H905 H 0.8146 0.3035 1.0480 0.116 Uiso 0.50 1 calc PR E 2
C906 C 0.7791(6) 0.3203(5) 0.9693(5) 0.111(4) Uani 0.50 1 d PGU E 2
H906 H 0.8180 0.3748 0.9798 0.134 Uiso 0.50 1 calc PR E 2
O100 O 0.0814(5) 0.1559(4) 0.8925(3) 0.0253(16) Uani 0.35 1 d P F 2
H10X H 0.0696 0.1191 0.8592 0.038 Uiso 0.35 1 d PRD F 2
H10Y H 0.1190 0.1880 0.9222 0.038 Uiso 0.35 1 d PRD F 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'
Te Te -0.5308 1.6751 '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
O3 U1 O1 153.61(10) .
O3 U1 O2 87.26(10) .
O1 U1 O2 92.80(11) .
O3 U1 N1 77.70(10) .
O1 U1 N1 76.48(10) .
O2 U1 N1 78.32(11) .
O3 U1 Te1A 94.72(7) .
O1 U1 Te1A 110.47(8) .
O2 U1 Te1A 106.44(8) .
N1 U1 Te1A 171.00(7) .
O3 U1 Te1B 93.89(8) .
O1 U1 Te1B 111.15(8) .
O2 U1 Te1B 107.44(8) .
N1 U1 Te1B 169.74(8) .
Te1A U1 Te1B 1.32(6) .
O3 U1 Te2B 91.00(8) .
O1 U1 Te2B 82.12(9) .
O2 U1 Te2B 164.82(8) .
N1 U1 Te2B 86.58(8) .
Te1A U1 Te2B 88.73(5) .
Te1B U1 Te2B 87.72(5) .
O3 U1 Te2A 92.57(8) .
O1 U1 Te2A 80.94(8) .
O2 U1 Te2A 165.46(8) .
N1 U1 Te2A 87.43(8) .
Te1A U1 Te2A 88.07(4) .
Te1B U1 Te2A 87.09(5) .
Te2B U1 Te2A 1.65(7) .
O6 U2A O5A 77.6(2) .
O6 U2A O4 153.47(12) .
O5A U2A O4 92.79(16) .
O6 U2A N2 79.83(13) .
O5A U2A N2 75.29(16) .
O4 U2A N2 73.79(11) .
O6 U2A Te1A 89.92(14) .
O5A U2A Te1A 165.24(15) .
O4 U2A Te1A 95.05(7) .
N2 U2A Te1A 94.94(9) .
O6 U2A Te2A 112.17(10) .
O5A U2A Te2A 100.97(14) .
O4 U2A Te2A 93.82(7) .
N2 U2A Te2A 166.68(10) .
Te1A U2A Te2A 90.96(4) .
U2A Te1A U1 90.49(4) .
U2A Te1A H1AA 89.6 .
U1 Te1A H1AA 106.7 .
U2A Te1A H1BA 98.5 .
U1 Te1A H1BA 96.7 .
U2A Te2A U1 87.03(4) .
U2A Te2A H2AA 84.3 .
U1 Te2A H2AA 90.3 .
U2A Te2A H2BA 97.4 .
U1 Te2A H2BA 99.3 .
O4 U2B O5B 87.57(17) .
O4 U2B O6 153.18(11) .
O5B U2B O6 99.48(19) .
O4 U2B N2 79.94(12) .
O5B U2B N2 83.58(17) .
O6 U2B N2 75.23(12) .
O4 U2B Te2B 98.70(9) .
O5B U2B Te2B 102.61(15) .
O6 U2B Te2B 104.84(10) .
N2 U2B Te2B 173.64(10) .
O4 U2B Te1B 91.75(9) .
O5B U2B Te1B 170.90(15) .
O6 U2B Te1B 77.24(12) .
N2 U2B Te1B 87.36(10) .
Te2B U2B Te1B 86.47(5) .
U1 Te1B U2B 89.33(5) .
U1 Te1B H1AA 104.4 .
U2B Te1B H1AA 96.6 .
U1 Te1B H1BA 94.4 .
U2B Te1B H1BA 104.9 .
U2B Te2B U1 91.14(6) .
U2B Te2B H2AA 89.2 .
U1 Te2B H2AA 89.0 .
U2B Te2B H2BA 100.9 .
U1 Te2B H2BA 97.6 .
C3 O1 U1 147.1(2) .
C10 O2 U1 126.1(2) .
C17 O3 U1 141.6(2) .
C57 O4 U2B 143.4(3) .
C57 O4 U2A 144.4(2) .
C64A O5A U2A 128.1(4) .
C64B O5B U2B 128.7(4) .
C71 O6 U2A 144.0(4) .
C71 O6 U2B 138.5(4) .
C8 N1 C1 111.1(3) .
C8 N1 C15 109.4(3) .
C1 N1 C15 104.7(3) .
C8 N1 U1 112.7(2) .
C1 N1 U1 110.7(2) .
C15 N1 U1 107.9(2) .
C62 N2 C69 110.5(4) .
C62 N2 C55 111.7(4) .
C69 N2 C55 105.7(3) .
C62 N2 U2B 109.3(3) .
C69 N2 U2B 113.5(3) .
C55 N2 U2B 106.1(2) .
C62 N2 U2A 116.2(3) .
C69 N2 U2A 103.9(3) .
C55 N2 U2A 108.2(2) .
N1 C1 C2 118.6(3) .
N1 C1 H1A 107.7 .
C2 C1 H1A 107.7 .
N1 C1 H1B 107.7 .
C2 C1 H1B 107.7 .
H1A C1 H1B 107.1 .
C7 C2 C3 119.4(4) .
C7 C2 C1 118.3(4) .
C3 C2 C1 121.9(3) .
O1 C3 C4 121.9(3) .
O1 C3 C2 117.1(3) .
C4 C3 C2 121.0(3) .
C5 C4 C3 116.4(4) .
C5 C4 C22 120.4(3) .
C3 C4 C22 123.1(3) .
C6 C5 C4 124.0(4) .
C6 C5 H5A 118.0 .
C4 C5 H5A 118.0 .
C7 C6 C5 118.0(4) .
C7 C6 C32 121.3(4) .
C5 C6 C32 120.8(4) .
C6 C7 C2 121.1(4) .
C6 C7 H7A 119.4 .
C2 C7 H7A 119.4 .
N1 C8 C9 117.0(3) .
N1 C8 H8A 108.0 .
C9 C8 H8A 108.0 .
N1 C8 H8B 108.0 .
C9 C8 H8B 108.0 .
H8A C8 H8B 107.3 .
C14 C9 C10 119.2(4) .
C14 C9 C8 120.6(4) .
C10 C9 C8 119.8(4) .
O2 C10 C9 117.6(4) .
O2 C10 C11 121.0(4) .
C9 C10 C11 121.3(4) .
C12 C11 C10 116.1(4) .
C12 C11 C33 122.2(4) .
C10 C11 C33 121.7(4) .
C13 C12 C11 123.4(4) .
C13 C12 H12A 118.3 .
C11 C12 H12A 118.3 .
C14 C13 C12 118.5(4) .
C14 C13 C43 120.4(5) .
C12 C13 C43 121.0(5) .
C13 C14 C9 121.2(4) .
C13 C14 H14A 119.4 .
C9 C14 H14A 119.4 .
C16 C15 N1 116.8(3) .
C16 C15 H15A 108.1 .
N1 C15 H15A 108.1 .
C16 C15 H15B 108.1 .
N1 C15 H15B 108.1 .
H15A C15 H15B 107.3 .
C21 C16 C17 119.9(4) .
C21 C16 C15 119.3(4) .
C17 C16 C15 120.6(4) .
O3 C17 C16 116.8(3) .
O3 C17 C18 121.6(4) .
C16 C17 C18 121.6(4) .
C19 C18 C17 115.2(4) .
C19 C18 C44 122.0(4) .
C17 C18 C44 122.8(4) .
C20 C19 C18 124.4(5) .
C20 C19 H19A 117.8 .
C18 C19 H19A 117.8 .
C21 C20 C19 118.2(4) .
C21 C20 C54 121.7(5) .
C19 C20 C54 120.0(5) .
C20 C21 C16 120.4(5) .
C20 C21 H21A 119.8 .
C16 C21 H21A 119.8 .
C4 C22 C27 112.1(3) .
C4 C22 C26 108.3(3) .
C27 C22 C26 109.6(4) .
C4 C22 C30 112.3(4) .
C27 C22 C30 107.4(4) .
C26 C22 C30 107.1(3) .
C31 C23 C28 109.9(5) .
C31 C23 C26 109.4(5) .
C28 C23 C26 109.2(4) .
C31 C23 H23A 109.5 .
C28 C23 H23A 109.5 .
C26 C23 H23A 109.5 .
C28 C24 C29 110.2(5) .
C28 C24 C30 108.5(4) .
C29 C24 C30 110.0(4) .
C28 C24 H24A 109.4 .
C29 C24 H24A 109.4 .
C30 C24 H24A 109.4 .
C31 C25 C29 110.7(5) .
C31 C25 C27 110.4(4) .
C29 C25 C27 107.4(5) .
C31 C25 H25A 109.4 .
C29 C25 H25A 109.4 .
C27 C25 H25A 109.4 .
C23 C26 C22 110.7(4) .
C23 C26 H26A 109.5 .
C22 C26 H26A 109.5 .
C23 C26 H26B 109.5 .
C22 C26 H26B 109.5 .
H26A C26 H26B 108.1 .
C22 C27 C25 110.0(4) .
C22 C27 H27A 109.7 .
C25 C27 H27A 109.7 .
C22 C27 H27B 109.7 .
C25 C27 H27B 109.7 .
H27A C27 H27B 108.2 .
C24 C28 C23 109.9(4) .
C24 C28 H28A 109.7 .
C23 C28 H28A 109.7 .
C24 C28 H28B 109.7 .
C23 C28 H28B 109.7 .
H28A C28 H28B 108.2 .
C24 C29 C25 108.3(4) .
C24 C29 H29A 110.0 .
C25 C29 H29A 110.0 .
C24 C29 H29B 110.0 .
C25 C29 H29B 110.0 .
H29A C29 H29B 108.4 .
C24 C30 C22 111.0(4) .
C24 C30 H30A 109.4 .
C22 C30 H30A 109.4 .
C24 C30 H30B 109.4 .
C22 C30 H30B 109.4 .
H30A C30 H30B 108.0 .
C23 C31 C25 110.6(5) .
C23 C31 H31A 109.5 .
C25 C31 H31A 109.5 .
C23 C31 H31B 109.5 .
C25 C31 H31B 109.5 .
H31A C31 H31B 108.1 .
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 C37 112.2(3) .
C11 C33 C38 111.9(4) .
C37 C33 C38 106.9(4) .
C11 C33 C41 110.1(4) .
C37 C33 C41 108.4(4) .
C38 C33 C41 107.1(4) .
C39 C34 C37 109.1(4) .
C39 C34 C42 109.7(4) .
C37 C34 C42 108.5(5) .
C39 C34 H34A 109.8 .
C37 C34 H34A 109.8 .
C42 C34 H34A 109.8 .
C41 C35 C40 109.5(5) .
C41 C35 C39 109.8(4) .
C40 C35 C39 109.7(5) .
C41 C35 H35A 109.3 .
C40 C35 H35A 109.3 .
C39 C35 H35A 109.3 .
C42 C36 C40 109.4(5) .
C42 C36 C38 109.5(4) .
C40 C36 C38 110.0(5) .
C42 C36 H36A 109.3 .
C40 C36 H36A 109.3 .
C38 C36 H36A 109.3 .
C34 C37 C33 111.9(4) .
C34 C37 H37A 109.2 .
C33 C37 H37A 109.2 .
C34 C37 H37B 109.2 .
C33 C37 H37B 109.2 .
H37A C37 H37B 107.9 .
C36 C38 C33 111.5(4) .
C36 C38 H38A 109.3 .
C33 C38 H38A 109.3 .
C36 C38 H38B 109.3 .
C33 C38 H38B 109.3 .
H38A C38 H38B 108.0 .
C34 C39 C35 109.6(5) .
C34 C39 H39A 109.8 .
C35 C39 H39A 109.8 .
C34 C39 H39B 109.8 .
C35 C39 H39B 109.8 .
H39A C39 H39B 108.2 .
C35 C40 C36 109.1(4) .
C35 C40 H40A 109.9 .
C36 C40 H40A 109.9 .
C35 C40 H40B 109.9 .
C36 C40 H40B 109.9 .
H40A C40 H40B 108.3 .
C35 C41 C33 111.1(4) .
C35 C41 H41A 109.4 .
C33 C41 H41A 109.4 .
C35 C41 H41B 109.4 .
C33 C41 H41B 109.4 .
H41A C41 H41B 108.0 .
C36 C42 C34 109.4(4) .
C36 C42 H42A 109.8 .
C34 C42 H42A 109.8 .
C36 C42 H42B 109.8 .
C34 C42 H42B 109.8 .
H42A C42 H42B 108.2 .
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 C49 110.3(3) .
C18 C44 C48 112.2(4) .
C49 C44 C48 109.2(4) .
C18 C44 C52 111.0(4) .
C49 C44 C52 106.4(4) .
C48 C44 C52 107.5(4) .
C53 C45 C50 109.2(4) .
C53 C45 C48 110.6(4) .
C50 C45 C48 108.8(5) .
C53 C45 H45A 109.4 .
C50 C45 H45A 109.4 .
C48 C45 H45A 109.4 .
C51 C46 C50 109.7(5) .
C51 C46 C52 108.8(4) .
C50 C46 C52 109.5(4) .
C51 C46 H46A 109.6 .
C50 C46 H46A 109.6 .
C52 C46 H46A 109.6 .
C53 C47 C51 109.2(4) .
C53 C47 C49 109.2(4) .
C51 C47 C49 109.7(4) .
C53 C47 H47A 109.6 .
C51 C47 H47A 109.6 .
C49 C47 H47A 109.6 .
C44 C48 C45 110.7(4) .
C44 C48 H48A 109.5 .
C45 C48 H48A 109.5 .
C44 C48 H48B 109.5 .
C45 C48 H48B 109.5 .
H48A C48 H48B 108.1 .
C44 C49 C47 111.1(4) .
C44 C49 H49A 109.4 .
C47 C49 H49A 109.4 .
C44 C49 H49B 109.4 .
C47 C49 H49B 109.4 .
H49A C49 H49B 108.0 .
C45 C50 C46 109.8(4) .
C45 C50 H50A 109.7 .
C46 C50 H50A 109.7 .
C45 C50 H50B 109.7 .
C46 C50 H50B 109.7 .
H50A C50 H50B 108.2 .
C46 C51 C47 108.9(4) .
C46 C51 H51A 109.9 .
C47 C51 H51A 109.9 .
C46 C51 H51B 109.9 .
C47 C51 H51B 109.9 .
H51A C51 H51B 108.3 .
C46 C52 C44 111.5(4) .
C46 C52 H52A 109.3 .
C44 C52 H52A 109.3 .
C46 C52 H52B 109.3 .
C44 C52 H52B 109.3 .
H52A C52 H52B 108.0 .
C45 C53 C47 110.2(5) .
C45 C53 H53A 109.6 .
C47 C53 H53A 109.6 .
C45 C53 H53B 109.6 .
C47 C53 H53B 109.6 .
H53A C53 H53B 108.1 .
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 .
N2 C55 C56 116.2(4) .
N2 C55 H55A 108.2 .
C56 C55 H55A 108.2 .
N2 C55 H55B 108.2 .
C56 C55 H55B 108.2 .
H55A C55 H55B 107.4 .
C61 C56 C57 120.0(4) .
C61 C56 C55 119.3(4) .
C57 C56 C55 120.6(4) .
O4 C57 C56 116.1(4) .
O4 C57 C58 122.7(3) .
C56 C57 C58 121.2(4) .
C59 C58 C57 115.8(4) .
C59 C58 C76 119.8(4) .
C57 C58 C76 124.2(4) .
C60 C59 C58 124.0(4) .
C60 C59 H59A 118.0 .
C58 C59 H59A 118.0 .
C61 C60 C59 118.1(4) .
C61 C60 C86 121.9(4) .
C59 C60 C86 120.0(5) .
C60 C61 C56 120.9(4) .
C60 C61 H61A 119.5 .
C56 C61 H61A 119.5 .
C63A C62 N2 120.5(5) .
C63A C62 C63B 53.1(4) .
N2 C62 C63B 124.4(4) .
C63A C62 H62A 107.2 .
N2 C62 H62A 107.2 .
C63B C62 H62A 128.0 .
C63A C62 H62B 107.2 .
N2 C62 H62B 107.2 .
C63B C62 H62B 55.0 .
H62A C62 H62B 106.8 .
C63A C62 H62C 132.9 .
N2 C62 H62C 106.1 .
C63B C62 H62C 106.0 .
H62A C62 H62C 48.1 .
H62B C62 H62C 61.1 .
C63A C62 H62D 56.2 .
N2 C62 H62D 106.5 .
C63B C62 H62D 106.3 .
H62A C62 H62D 59.7 .
H62B C62 H62D 146.2 .
H62C C62 H62D 106.4 .
C62 C63A C68A 115.2(6) .
C62 C63A C64A 125.4(7) .
C68A C63A C64A 118.9(7) .
C62 C63A H62D 47.3 .
C68A C63A H62D 77.6 .
C64A C63A H62D 154.3 .
O5A C64A C63A 117.1(6) .
O5A C64A C65A 121.1(7) .
C63A C64A C65A 121.7(7) .
C64A C65A C66A 115.3(7) .
C64A C65A C87A 123.1(7) .
C66A C65A C87A 121.6(6) .
C65A C66A C67A 124.7(7) .
C65A C66A H66A 117.7 .
C67A C66A H66A 117.7 .
C68A C67A C66A 116.0(7) .
C68A C67A C97A 122.8(8) .
C66A C67A C97A 121.2(8) .
C67A C68A C63A 122.9(6) .
C67A C68A H62D 160.2 .
C67A C68A H68A 118.6 .
C63A C68A H68A 118.6 .
H62D C68A H68A 77.5 .
C68B C63B C64B 119.4(4) .
C68B C63B C62 116.4(5) .
C64B C63B C62 124.2(2) .
O5B C64B C63B 116.9(3) .
O5B C64B C65B 122.9(3) .
C63B C64B C65B 120.0 .
C66B C65B C64B 120.0 .
C66B C65B C87B 118.8(4) .
C64B C65B C87B 120.7(4) .
C65B C66B C67B 120.2(4) .
C65B C66B H66B 119.7 .
C67B C66B H66B 120.1 .
C68B C67B C66B 117.1(8) .
C68B C67B C97B 122.5(11) .
C66B C67B C97B 120.2(9) .
C63B C68B C67B 122.6(8) .
C63B C68B H68B 118.7 .
C67B C68B H68B 118.7 .
N2 C69 C70 116.6(4) .
N2 C69 H69A 108.1 .
C70 C69 H69A 108.1 .
N2 C69 H69B 108.1 .
C70 C69 H69B 108.1 .
H69A C69 H69B 107.3 .
C75 C70 C71 119.5(4) .
C75 C70 C69 119.9(4) .
C71 C70 C69 120.5(4) .
O6 C71 C72 122.4(4) .
O6 C71 C70 116.3(4) .
C72 C71 C70 121.3(4) .
C73 C72 C71 115.6(4) .
C73 C72 C98 120.8(4) .
C71 C72 C98 123.5(4) .
C74 C73 C72 124.6(5) .
C74 C73 H73A 117.7 .
C72 C73 H73A 117.7 .
C73 C74 C75 117.8(4) .
C73 C74 C108 121.0(5) .
C75 C74 C108 121.3(5) .
C74 C75 C70 121.1(5) .
C74 C75 H75A 119.4 .
C70 C75 H75A 119.4 .
C58 C76 C84 112.4(3) .
C58 C76 C81 109.0(3) .
C84 C76 C81 107.3(3) .
C58 C76 C80 112.3(3) .
C84 C76 C80 106.8(3) .
C81 C76 C80 108.7(3) .
C85 C77 C82 109.9(4) .
C85 C77 C80 110.2(4) .
C82 C77 C80 108.5(4) .
C85 C77 H77A 109.4 .
C82 C77 H77A 109.4 .
C80 C77 H77A 109.4 .
C83 C78 C82 109.5(4) .
C83 C78 C84 108.8(3) .
C82 C78 C84 110.3(4) .
C83 C78 H78A 109.4 .
C82 C78 H78A 109.4 .
C84 C78 H78A 109.4 .
C85 C79 C81 109.9(3) .
C85 C79 C83 108.8(4) .
C81 C79 C83 110.1(3) .
C85 C79 H79A 109.4 .
C81 C79 H79A 109.4 .
C83 C79 H79A 109.4 .
C77 C80 C76 110.6(3) .
C77 C80 H80A 109.5 .
C76 C80 H80A 109.5 .
C77 C80 H80B 109.5 .
C76 C80 H80B 109.5 .
H80A C80 H80B 108.1 .
C79 C81 C76 111.0(3) .
C79 C81 H81A 109.4 .
C76 C81 H81A 109.4 .
C79 C81 H81B 109.4 .
C76 C81 H81B 109.4 .
H81A C81 H81B 108.0 .
C78 C82 C77 108.6(4) .
C78 C82 H82A 110.0 .
C77 C82 H82A 110.0 .
C78 C82 H82B 110.0 .
C77 C82 H82B 110.0 .
H82A C82 H82B 108.4 .
C78 C83 C79 109.5(3) .
C78 C83 H83A 109.8 .
C79 C83 H83A 109.8 .
C78 C83 H83B 109.8 .
C79 C83 H83B 109.8 .
H83A C83 H83B 108.2 .
C78 C84 C76 112.0(3) .
C78 C84 H84A 109.2 .
C76 C84 H84A 109.2 .
C78 C84 H84B 109.2 .
C76 C84 H84B 109.2 .
H84A C84 H84B 107.9 .
C79 C85 C77 109.6(3) .
C79 C85 H85A 109.7 .
C77 C85 H85A 109.7 .
C79 C85 H85B 109.7 .
C77 C85 H85B 109.7 .
H85A C85 H85B 108.2 .
C60 C86 H86A 109.5 .
C60 C86 H86B 109.5 .
H86A C86 H86B 109.5 .
C60 C86 H86C 109.5 .
H86A C86 H86C 109.5 .
H86B C86 H86C 109.5 .
C91A C87A C65A 110.0(6) .
C91A C87A C95A 108.0(6) .
C65A C87A C95A 112.6(6) .
C91A C87A C92A 108.9(6) .
C65A C87A C92A 110.1(6) .
C95A C87A C92A 107.2(6) .
C91A C88A C96A 108.9(7) .
C91A C88A C93A 112.6(7) .
C96A C88A C93A 98.3(7) .
C91A C88A H88A 112.1 .
C96A C88A H88A 112.1 .
C93A C88A H88A 112.1 .
C93A C89A C95A 120.5(8) .
C93A C89A C94A 100.5(8) .
C95A C89A C94A 109.2(7) .
C93A C89A H89A 108.7 .
C95A C89A H89A 108.7 .
C94A C89A H89A 108.7 .
C94A C90A C96A 110.4(7) .
C94A C90A C92A 110.0(7) .
C96A C90A C92A 109.4(6) .
C94A C90A H90A 109.0 .
C96A C90A H90A 109.0 .
C92A C90A H90A 109.0 .
C87A C91A C88A 111.5(6) .
C87A C91A H91A 109.3 .
C88A C91A H91A 109.3 .
C87A C91A H91B 109.3 .
C88A C91A H91B 109.3 .
H91A C91A H91B 108.0 .
C90A C92A C87A 110.1(6) .
C90A C92A H92A 109.6 .
C87A C92A H92A 109.6 .
C90A C92A H92B 109.6 .
C87A C92A H92B 109.6 .
H92A C92A H92B 108.2 .
C89A C93A C88A 112.9(9) .
C89A C93A H93A 109.0 .
C88A C93A H93A 109.0 .
C89A C93A H93B 109.0 .
C88A C93A H93B 109.0 .
H93A C93A H93B 107.8 .
C90A C94A C89A 108.4(6) .
C90A C94A H94A 110.0 .
C89A C94A H94A 110.0 .
C90A C94A H94B 110.0 .
C89A C94A H94B 110.0 .
H94A C94A H94B 108.4 .
C89A C95A C87A 110.4(6) .
C89A C95A H95A 109.6 .
C87A C95A H95A 109.6 .
C89A C95A H95B 109.6 .
C87A C95A H95B 109.6 .
H95A C95A H95B 108.1 .
C90A C96A C88A 109.7(7) .
C90A C96A H96A 109.7 .
C88A C96A H96A 109.7 .
C90A C96A H96B 109.7 .
C88A C96A H96B 109.7 .
H96A C96A H96B 108.2 .
C91B C87B C92B 109.3(8) .
C91B C87B C95B 107.4(7) .
C92B C87B C95B 105.4(8) .
C91B C87B C65B 110.9(6) .
C92B C87B C65B 111.4(6) .
C95B C87B C65B 112.2(7) .
C93B C88B C91B 109.8(8) .
C93B C88B C96B 110.0(9) .
C91B C88B C96B 110.0(8) .
C93B C88B H88B 109.0 .
C91B C88B H88B 109.0 .
C96B C88B H88B 109.0 .
C95B C89B C94B 113.0(10) .
C95B C89B C93B 110.4(9) .
C94B C89B C93B 91.3(7) .
C95B C89B H89B 113.4 .
C94B C89B H89B 113.4 .
C93B C89B H89B 113.4 .
C92B C90B C96B 110.1(9) .
C92B C90B C94B 108.9(11) .
C96B C90B C94B 108.3(9) .
C92B C90B H90B 109.9 .
C96B C90B H90B 109.9 .
C94B C90B H90B 109.9 .
C88B C91B C87B 110.9(7) .
C88B C91B H91C 109.5 .
C87B C91B H91C 109.5 .
C88B C91B H91D 109.5 .
C87B C91B H91D 109.5 .
H91C C91B H91D 108.0 .
C90B C92B C87B 112.2(8) .
C90B C92B H92C 109.2 .
C87B C92B H92C 109.2 .
C90B C92B H92D 109.2 .
C87B C92B H92D 109.2 .
H92C C92B H92D 107.9 .
C88B C93B C89B 109.2(7) .
C88B C93B H93C 109.8 .
C89B C93B H93C 109.8 .
C88B C93B H93D 109.8 .
C89B C93B H93D 109.8 .
H93C C93B H93D 108.3 .
C90B C94B C89B 110.2(8) .
C90B C94B H94C 109.6 .
C89B C94B H94C 109.6 .
C90B C94B H94D 109.6 .
C89B C94B H94D 109.6 .
H94C C94B H94D 108.1 .
C89B C95B C87B 120.7(9) .
C89B C95B H95C 107.2 .
C87B C95B H95C 107.2 .
C89B C95B H95D 107.2 .
C87B C95B H95D 107.2 .
H95C C95B H95D 106.8 .
C90B C96B C88B 109.6(9) .
C90B C96B H96C 109.7 .
C88B C96B H96C 109.7 .
C90B C96B H96D 109.7 .
C88B C96B H96D 109.7 .
H96C C96B H96D 108.2 .
C67B C97B H97D 109.5 .
C67B C97B H97E 109.5 .
H97D C97B H97E 109.5 .
C67B C97B H97F 109.5 .
H97D C97B H97F 109.5 .
H97E C97B H97F 109.5 .
C102 C98 C103 109.9(5) .
C102 C98 C72 110.3(4) .
C103 C98 C72 111.6(4) .
C102 C98 C106 107.6(4) .
C103 C98 C106 105.3(4) .
C72 C98 C106 112.0(4) .
C107 C99 C104 111.1(5) .
C107 C99 C102 108.4(6) .
C104 C99 C102 106.8(6) .
C107 C99 H99A 110.2 .
C104 C99 H99A 110.2 .
C102 C99 H99A 110.2 .
C105 C100 C104 110.6(5) .
C105 C100 C106 108.6(5) .
C104 C100 C106 108.2(5) .
C105 C100 H10A 109.8 .
C104 C100 H10A 109.8 .
C106 C100 H10A 109.8 .
C107 C101 C105 110.9(6) .
C107 C101 C103 107.8(6) .
C105 C101 C103 109.1(6) .
C107 C101 H10B 109.7 .
C105 C101 H10B 109.7 .
C103 C101 H10B 109.7 .
C98 C102 C99 111.1(4) .
C98 C102 H10C 109.4 .
C99 C102 H10C 109.4 .
C98 C102 H10D 109.4 .
C99 C102 H10D 109.4 .
H10C C102 H10D 108.0 .
C98 C103 C101 110.8(5) .
C98 C103 H10E 109.5 .
C101 C103 H10E 109.5 .
C98 C103 H10F 109.5 .
C101 C103 H10F 109.5 .
H10E C103 H10F 108.1 .
C100 C104 C99 109.7(5) .
C100 C104 H10G 109.7 .
C99 C104 H10G 109.7 .
C100 C104 H10H 109.7 .
C99 C104 H10H 109.7 .
H10G C104 H10H 108.2 .
C101 C105 C100 110.5(5) .
C101 C105 H10I 109.5 .
C100 C105 H10I 109.5 .
C101 C105 H10J 109.5 .
C100 C105 H10J 109.5 .
H10I C105 H10J 108.1 .
C100 C106 C98 111.8(4) .
C100 C106 H10K 109.3 .
C98 C106 H10K 109.3 .
C100 C106 H10L 109.3 .
C98 C106 H10L 109.3 .
H10K C106 H10L 107.9 .
C101 C107 C99 111.7(6) .
C101 C107 H10M 109.3 .
C99 C107 H10M 109.3 .
C101 C107 H10N 109.3 .
C99 C107 H10N 109.3 .
H10M C107 H10N 107.9 .
C74 C108 H10O 109.5 .
C74 C108 H10P 109.5 .
H10O C108 H10P 109.5 .
C74 C108 H10Q 109.5 .
H10O C108 H10Q 109.5 .
H10P C108 H10Q 109.5 .
C206 C201 C202 121.2(6) .
C206 C201 H20A 119.4 .
C202 C201 H20A 119.4 .
C201 C202 C203 118.9(6) .
C201 C202 H20B 120.5 .
C203 C202 H20B 120.5 .
C202 C203 C204 120.5(5) .
C202 C203 H20C 119.8 .
C204 C203 H20C 119.8 .
C205 C204 C203 119.1(6) .
C205 C204 H20D 120.5 .
C203 C204 H20D 120.5 .
C206 C205 C204 119.8(6) .
C206 C205 H20E 120.1 .
C204 C205 H20E 120.1 .
C201 C206 C205 120.6(6) .
C201 C206 H20F 119.7 .
C205 C206 H20F 119.7 .
C302 C301 C306 120.0 .
C302 C301 H30C 120.0 .
C306 C301 H30C 120.0 .
C301 C302 C303 120.0 .
C301 C302 H30D 120.0 .
C303 C302 H30D 120.0 .
C304 C303 C302 120.0 .
C304 C303 H30E 120.0 .
C302 C303 H30E 120.0 .
C305 C304 C303 120.0 .
C305 C304 H30F 120.0 .
C303 C304 H30F 120.0 .
C304 C305 C306 120.0 .
C304 C305 H30G 120.0 .
C306 C305 H30G 120.0 .
C305 C306 C301 120.0 .
C305 C306 H30H 120.0 .
C301 C306 H30H 120.0 .
C403 C401 C402 119.7(6) 2_656
C403 C401 H401 120.1 2_656
C402 C401 H401 120.1 .
C403 C402 C401 120.5(6) .
C403 C402 H402 119.7 .
C401 C402 H402 119.7 .
C401 C403 C402 119.7(5) 2_656
C401 C403 H403 120.1 2_656
C402 C403 H403 120.1 .
C502 C501 C506 120.0 .
C502 C501 H50C 120.0 .
C506 C501 H50C 120.0 .
C503 C502 C501 120.0 .
C503 C502 H50D 120.0 .
C501 C502 H50D 120.0 .
C502 C503 C504 120.0 .
C502 C503 H50E 120.0 .
C504 C503 H50E 120.0 .
C505 C504 C503 120.0 .
C505 C504 H50F 120.0 .
C503 C504 H50F 120.0 .
C506 C505 C504 120.0 .
C506 C505 H50G 120.0 .
C504 C505 H50G 120.0 .
C505 C506 C501 120.0 .
C505 C506 H50H 120.0 .
C501 C506 H50H 120.0 .
C602 C601 C606 120.0 .
C602 C601 H60A 120.0 .
C606 C601 H60A 120.0 .
C603 C602 C601 120.0 .
C603 C602 H60B 120.0 .
C601 C602 H60B 120.0 .
C602 C603 C604 120.0 .
C602 C603 H60C 120.0 .
C604 C603 H60C 120.0 .
C605 C604 C603 120.0 .
C605 C604 H60D 120.0 .
C603 C604 H60D 120.0 .
C606 C605 C604 120.0 .
C606 C605 H60E 120.0 .
C604 C605 H60E 120.0 .
C605 C606 C601 120.0 .
C605 C606 H60F 120.0 .
C601 C606 H60F 120.0 .
C702 C701 C706 120.0 .
C702 C701 H70A 120.0 .
C706 C701 H70A 120.0 .
C703 C702 C701 120.0 .
C703 C702 H70B 120.0 .
C701 C702 H70B 120.0 .
C702 C703 C704 120.0 .
C702 C703 H70C 120.0 .
C704 C703 H70C 120.0 .
C703 C704 C705 120.0 .
C703 C704 H70D 120.0 .
C705 C704 H70D 120.0 .
C706 C705 C704 120.0 .
C706 C705 H70E 120.0 .
C704 C705 H70E 120.0 .
C705 C706 C701 120.0 .
C705 C706 H70F 120.0 .
C701 C706 H70F 120.0 .
C802 C801 C806 120.0 .
C802 C801 H80C 120.0 .
C806 C801 H80C 120.0 .
C803 C802 C801 120.0 .
C803 C802 H80D 120.0 .
C801 C802 H80D 120.0 .
C802 C803 C804 120.0 .
C802 C803 H80E 120.0 .
C804 C803 H80E 120.0 .
C805 C804 C803 120.0 .
C805 C804 H80F 120.0 .
C803 C804 H80F 120.0 .
C804 C805 C806 120.0 .
C804 C805 H80G 120.0 .
C806 C805 H80G 120.0 .
C805 C806 C801 120.0 .
C805 C806 H80H 120.0 .
C801 C806 H80H 120.0 .
C812 C811 H81C 109.5 .
C812 C811 H81D 109.5 .
H81C C811 H81D 109.5 .
C812 C811 H81E 109.5 .
H81C C811 H81E 109.5 .
H81D C811 H81E 109.5 .
C811 C812 C813 112.7(15) .
C811 C812 H81F 109.1 .
C813 C812 H81F 109.1 .
C811 C812 H81G 109.1 .
C813 C812 H81G 109.1 .
H81F C812 H81G 107.8 .
C812 C813 C814 112.5(17) .
C812 C813 H81H 109.1 .
C814 C813 H81H 109.1 .
C812 C813 H81I 109.1 .
C814 C813 H81I 109.1 .
H81H C813 H81I 107.8 .
C815 C814 C813 105.8(15) .
C815 C814 H81J 110.6 .
C813 C814 H81J 110.6 .
C815 C814 H81K 110.6 .
C813 C814 H81K 110.6 .
H81J C814 H81K 108.7 .
C814 C815 C816 111.4(16) .
C814 C815 H81L 109.4 .
C816 C815 H81L 109.4 .
C814 C815 H81M 109.4 .
C816 C815 H81M 109.4 .
H81L C815 H81M 108.0 .
C815 C816 H81N 109.5 .
C815 C816 H81O 109.5 .
H81N C816 H81O 109.5 .
C815 C816 H81P 109.5 .
H81N C816 H81P 109.5 .
H81O C816 H81P 109.5 .
C902 C901 C906 120.0 .
C902 C901 H901 120.0 .
C906 C901 H901 120.0 .
C903 C902 C901 120.0 .
C903 C902 H902 120.0 .
C901 C902 H902 120.0 .
C902 C903 C904 120.0 .
C902 C903 H903 120.0 .
C904 C903 H903 120.0 .
C905 C904 C903 120.0 .
C905 C904 H904 120.0 .
C903 C904 H904 120.0 .
C904 C905 C906 120.0 .
C904 C905 H905 120.0 .
C906 C905 H905 120.0 .
C905 C906 C901 120.0 .
C905 C906 H906 120.0 .
C901 C906 H906 120.0 .
H1AA O100 H10X 81.9 .
H1AA O100 H10Y 95.0 .
H10X O100 H10Y 146.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O3 2.106(3) .
U1 O1 2.113(3) .
U1 O2 2.137(3) .
U1 N1 2.558(3) .
U1 Te1A 3.1453(15) .
U1 Te1B 3.1918(19) .
U1 Te2B 3.285(2) .
U1 Te2A 3.2961(14) .
U2A O6 1.979(4) .
U2A O5A 2.151(5) .
U2A O4 2.277(3) .
U2A N2 2.567(3) .
U2A Te1A 3.1187(13) .
U2A Te2A 3.1626(15) .
Te1A H1AA 1.8736 .
Te1A H1BA 1.9584 .
Te2A H2AA 1.7187 .
Te2A H2BA 1.6407 .
U2B O4 1.961(3) .
U2B O5B 2.129(5) .
U2B O6 2.297(4) .
U2B N2 2.529(3) .
U2B Te2B 3.178(2) .
U2B Te1B 3.372(2) .
Te1B H1AA 1.8947 .
Te1B H1BA 1.9977 .
Te2B H2AA 1.8133 .
Te2B H2BA 1.7325 .
O1 C3 1.365(4) .
O2 C10 1.356(5) .
O3 C17 1.361(5) .
O4 C57 1.369(5) .
O5A C64A 1.369(10) .
O5B C64B 1.352(6) .
O6 C71 1.371(5) .
N1 C8 1.493(5) .
N1 C1 1.498(5) .
N1 C15 1.513(5) .
N2 C62 1.488(7) .
N2 C69 1.492(6) .
N2 C55 1.501(5) .
C1 C2 1.503(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.389(5) .
C2 C3 1.410(5) .
C3 C4 1.409(5) .
C4 C5 1.393(6) .
C4 C22 1.533(6) .
C5 C6 1.388(6) .
C5 H5A 0.9500 .
C6 C7 1.386(6) .
C6 C32 1.508(6) .
C7 H7A 0.9500 .
C8 C9 1.511(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.391(6) .
C9 C10 1.401(6) .
C10 C11 1.414(6) .
C11 C12 1.404(6) .
C11 C33 1.531(6) .
C12 C13 1.385(7) .
C12 H12A 0.9500 .
C13 C14 1.382(6) .
C13 C43 1.517(7) .
C14 H14A 0.9500 .
C15 C16 1.512(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C21 1.390(6) .
C16 C17 1.393(6) .
C17 C18 1.410(6) .
C18 C19 1.392(6) .
C18 C44 1.526(6) .
C19 C20 1.386(7) .
C19 H19A 0.9500 .
C20 C21 1.375(7) .
C20 C54 1.518(7) .
C21 H21A 0.9500 .
C22 C27 1.543(6) .
C22 C26 1.544(6) .
C22 C30 1.547(5) .
C23 C31 1.503(9) .
C23 C28 1.522(7) .
C23 C26 1.531(6) .
C23 H23A 1.0000 .
C24 C28 1.521(7) .
C24 C29 1.533(8) .
C24 C30 1.534(7) .
C24 H24A 1.0000 .
C25 C31 1.507(9) .
C25 C29 1.543(8) .
C25 C27 1.556(7) .
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 C37 1.539(7) .
C33 C38 1.543(6) .
C33 C41 1.550(6) .
C34 C39 1.524(7) .
C34 C37 1.535(7) .
C34 C42 1.545(8) .
C34 H34A 1.0000 .
C35 C41 1.524(7) .
C35 C40 1.527(7) .
C35 C39 1.528(8) .
C35 H35A 1.0000 .
C36 C42 1.516(9) .
C36 C40 1.529(7) .
C36 C38 1.529(8) .
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 C49 1.532(6) .
C44 C48 1.535(6) .
C44 C52 1.548(6) .
C45 C53 1.503(9) .
C45 C50 1.516(9) .
C45 C48 1.536(7) .
C45 H45A 1.0000 .
C46 C51 1.513(7) .
C46 C50 1.525(9) .
C46 C52 1.536(7) .
C46 H46A 1.0000 .
C47 C53 1.520(7) .
C47 C51 1.534(7) .
C47 C49 1.538(7) .
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 C56 1.511(6) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C61 1.391(6) .
C56 C57 1.401(5) .
C57 C58 1.408(6) .
C58 C59 1.402(6) .
C58 C76 1.529(6) .
C59 C60 1.397(6) .
C59 H59A 0.9500 .
C60 C61 1.373(7) .
C60 C86 1.520(6) .
C61 H61A 0.9500 .
C62 C63A 1.283(10) .
C62 C63B 1.548(6) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C62 H62C 0.9702 .
C62 H62D 0.9699 .
C63A C68A 1.390(9) .
C63A C64A 1.405(10) .
C63A H62D 1.0969 .
C64A C65A 1.407(10) .
C65A C66A 1.409(11) .
C65A C87A 1.531(10) .
C66A C67A 1.413(11) .
C66A H66A 0.9500 .
C67A C68A 1.377(9) .
C67A C97A 1.456(13) .
C68A H68A 0.9500 .
C63B C68B 1.365(11) .
C63B C64B 1.3899 .
C64B C65B 1.3900 .
C65B C66B 1.3900 .
C65B C87B 1.563(9) .
C66B C67B 1.415(11) .
C66B H66B 0.9301 .
C67B C68B 1.390(13) .
C67B C97B 1.521(14) .
C68B H68B 0.9500 .
C69 C70 1.502(6) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C75 1.388(6) .
C70 C71 1.409(7) .
C71 C72 1.405(6) .
C72 C73 1.401(6) .
C72 C98 1.537(7) .
C73 C74 1.381(7) .
C73 H73A 0.9500 .
C74 C75 1.382(7) .
C74 C108 1.516(7) .
C75 H75A 0.9500 .
C76 C84 1.541(6) .
C76 C81 1.545(6) .
C76 C80 1.555(5) .
C77 C85 1.534(8) .
C77 C82 1.539(7) .
C77 C80 1.546(6) .
C77 H77A 1.0000 .
C78 C83 1.523(6) .
C78 C82 1.528(6) .
C78 C84 1.529(6) .
C78 H78A 1.0000 .
C79 C85 1.515(7) .
C79 C81 1.528(5) .
C79 C83 1.539(6) .
C79 H79A 1.0000 .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87A C91A 1.530(10) .
C87A C95A 1.542(10) .
C87A C92A 1.554(10) .
C88A C91A 1.532(11) .
C88A C96A 1.533(13) .
C88A C93A 1.646(15) .
C88A H88A 1.0000 .
C89A C93A 1.323(15) .
C89A C95A 1.528(12) .
C89A C94A 1.544(13) .
C89A H89A 1.0000 .
C90A C94A 1.513(12) .
C90A C96A 1.521(11) .
C90A C92A 1.530(11) .
C90A H90A 1.0000 .
C91A H91A 0.9900 .
C91A H91B 0.9900 .
C92A H92A 0.9900 .
C92A H92B 0.9900 .
C93A H93A 0.9900 .
C93A H93B 0.9900 .
C94A H94A 0.9900 .
C94A H94B 0.9900 .
C95A H95A 0.9900 .
C95A H95B 0.9900 .
C96A H96A 0.9900 .
C96A H96B 0.9900 .
C97A H97A 0.9800 .
C97A H97B 0.9800 .
C97A H97C 0.9800 .
C87B C91B 1.530(11) .
C87B C92B 1.546(13) .
C87B C95B 1.561(12) .
C88B C93B 1.519(13) .
C88B C91B 1.525(13) .
C88B C96B 1.532(16) .
C88B H88B 1.0000 .
C89B C95B 1.252(14) .
C89B C94B 1.720(18) .
C89B C93B 1.765(15) .
C89B H89B 1.0000 .
C90B C92B 1.517(13) .
C90B C96B 1.519(15) .
C90B C94B 1.546(18) .
C90B H90B 1.0000 .
C91B H91C 0.9900 .
C91B H91D 0.9900 .
C92B H92C 0.9900 .
C92B H92D 0.9900 .
C93B H93C 0.9900 .
C93B H93D 0.9900 .
C94B H94C 0.9900 .
C94B H94D 0.9900 .
C95B H95C 0.9900 .
C95B H95D 0.9900 .
C96B H96C 0.9900 .
C96B H96D 0.9900 .
C97B H97D 0.9800 .
C97B H97E 0.9800 .
C97B H97F 0.9800 .
C98 C102 1.500(7) .
C98 C103 1.536(7) .
C98 C106 1.554(6) .
C99 C107 1.488(10) .
C99 C104 1.531(8) .
C99 C102 1.564(8) .
C99 H99A 1.0000 .
C100 C105 1.496(8) .
C100 C104 1.505(7) .
C100 C106 1.534(7) .
C100 H10A 1.0000 .
C101 C107 1.482(10) .
C101 C105 1.494(9) .
C101 C103 1.548(9) .
C101 H10B 1.0000 .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
C105 H10I 0.9900 .
C105 H10J 0.9900 .
C106 H10K 0.9900 .
C106 H10L 0.9900 .
C107 H10M 0.9900 .
C107 H10N 0.9900 .
C108 H10O 0.9800 .
C108 H10P 0.9800 .
C108 H10Q 0.9800 .
C201 C206 1.350(8) .
C201 C202 1.362(8) .
C201 H20A 0.9500 .
C202 C203 1.378(9) .
C202 H20B 0.9500 .
C203 C204 1.381(9) .
C203 H20C 0.9500 .
C204 C205 1.378(8) .
C204 H20D 0.9500 .
C205 C206 1.364(9) .
C205 H20E 0.9500 .
C206 H20F 0.9500 .
C301 C302 1.3900 .
C301 C306 1.3900 .
C301 H30C 0.9500 .
C302 C303 1.3900 .
C302 H30D 0.9500 .
C303 C304 1.3900 .
C303 H30E 0.9500 .
C304 C305 1.3900 .
C304 H30F 0.9500 .
C305 C306 1.3900 .
C305 H30G 0.9500 .
C306 H30H 0.9500 .
C401 C403 1.354(8) 2_656
C401 C402 1.366(8) .
C401 H401 0.9500 .
C402 C403 1.365(9) .
C402 H402 0.9500 .
C403 C401 1.354(8) 2_656
C403 H403 0.9500 .
C501 C502 1.3900 .
C501 C506 1.3900 .
C501 H50C 0.9500 .
C502 C503 1.3900 .
C502 H50D 0.9500 .
C503 C504 1.3900 .
C503 H50E 0.9500 .
C504 C505 1.3900 .
C504 H50F 0.9500 .
C505 C506 1.3900 .
C505 H50G 0.9500 .
C506 H50H 0.9500 .
C601 C602 1.3900 .
C601 C606 1.3900 .
C601 H60A 0.9500 .
C602 C603 1.3900 .
C602 H60B 0.9500 .
C603 C604 1.3900 .
C603 H60C 0.9500 .
C604 C605 1.3900 .
C604 H60D 0.9500 .
C605 C606 1.3900 .
C605 H60E 0.9500 .
C606 H60F 0.9500 .
C701 C702 1.3900 .
C701 C706 1.3900 .
C701 H70A 0.9500 .
C702 C703 1.3900 .
C702 H70B 0.9500 .
C703 C704 1.3900 .
C703 H70C 0.9500 .
C704 C705 1.3900 .
C704 H70D 0.9500 .
C705 C706 1.3900 .
C705 H70E 0.9500 .
C706 H70F 0.9500 .
C801 C802 1.3900 .
C801 C806 1.3900 .
C801 H80C 0.9500 .
C802 C803 1.3900 .
C802 H80D 0.9500 .
C803 C804 1.3900 .
C803 H80E 0.9500 .
C804 C805 1.3900 .
C804 H80F 0.9500 .
C805 C806 1.3900 .
C805 H80G 0.9500 .
C806 H80H 0.9500 .
C811 C812 1.37(2) .
C811 H81C 0.9800 .
C811 H81D 0.9800 .
C811 H81E 0.9800 .
C812 C813 1.38(2) .
C812 H81F 0.9900 .
C812 H81G 0.9900 .
C813 C814 1.61(3) .
C813 H81H 0.9900 .
C813 H81I 0.9900 .
C814 C815 1.43(2) .
C814 H81J 0.9900 .
C814 H81K 0.9900 .
C815 C816 1.47(3) .
C815 H81L 0.9900 .
C815 H81M 0.9900 .
C816 H81N 0.9800 .
C816 H81O 0.9800 .
C816 H81P 0.9800 .
C901 C902 1.3900 .
C901 C906 1.3900 .
C901 H901 0.9500 .
C902 C903 1.3900 .
C902 H902 0.9500 .
C903 C904 1.3900 .
C903 H903 0.9500 .
C904 C905 1.3900 .
C904 H904 0.9500 .
C905 C906 1.3900 .
C905 H905 0.9500 .
C906 H906 0.9500 .
O100 H1AA 1.3137 .
O100 H10X 0.8532 .
O100 H10Y 0.8291 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O6 U2A Te1A U1 -126.67(10) . .
O5A U2A Te1A U1 -158.7(6) . .
O4 U2A Te1A U1 79.42(7) . .
N2 U2A Te1A U1 153.54(9) . .
Te2A U2A Te1A U1 -14.50(4) . .
O3 U1 Te1A U2A -78.51(8) . .
O1 U1 Te1A U2A 93.49(9) . .
O2 U1 Te1A U2A -167.04(8) . .
Te1B U1 Te1A U2A -28(3) . .
Te2B U1 Te1A U2A 12.39(5) . .
Te2A U1 Te1A U2A 13.91(4) . .
O6 U2A Te2A U1 104.15(15) . .
O5A U2A Te2A U1 -174.88(15) . .
O4 U2A Te2A U1 -81.29(7) . .
N2 U2A Te2A U1 -102.6(4) . .
Te1A U2A Te2A U1 13.84(4) . .
O3 U1 Te2A U2A 80.91(7) . .
O1 U1 Te2A U2A -124.81(8) . .
O2 U1 Te2A U2A 169.9(3) . .
N1 U1 Te2A U2A 158.47(7) . .
Te1A U1 Te2A U2A -13.73(4) . .
Te1B U1 Te2A U2A -12.86(4) . .
Te2B U1 Te2A U2A 100(2) . .
O3 U1 Te1B U2B -73.93(8) . .
O1 U1 Te1B U2B 97.57(9) . .
O2 U1 Te1B U2B -162.27(8) . .
N1 U1 Te1B U2B -39.3(5) . .
Te1A U1 Te1B U2B 157(3) . .
Te2B U1 Te1B U2B 16.92(5) . .
Te2A U1 Te1B U2B 18.45(4) . .
O4 U2B Te1B U1 81.08(9) . .
O6 U2B Te1B U1 -123.62(9) . .
N2 U2B Te1B U1 160.93(9) . .
Te2B U2B Te1B U1 -17.53(6) . .
O4 U2B Te2B U1 -74.21(9) . .
O5B U2B Te2B U1 -163.65(16) . .
O6 U2B Te2B U1 92.82(12) . .
Te1B U2B Te2B U1 17.02(5) . .
O3 U1 Te2B U2B 75.86(8) . .
O1 U1 Te2B U2B -129.71(9) . .
O2 U1 Te2B U2B 159.1(3) . .
N1 U1 Te2B U2B 153.48(8) . .
Te1A U1 Te2B U2B -18.84(5) . .
Te1B U1 Te2B U2B -17.99(6) . .
Te2A U1 Te2B U2B -85(2) . .
O3 U1 O1 C3 -15.7(6) . .
O2 U1 O1 C3 73.7(5) . .
N1 U1 O1 C3 -3.5(4) . .
Te1A U1 O1 C3 -177.6(4) . .
Te1B U1 O1 C3 -176.4(4) . .
Te2B U1 O1 C3 -91.9(5) . .
Te2A U1 O1 C3 -93.1(4) . .
O3 U1 O2 C10 133.9(3) . .
O1 U1 O2 C10 -19.7(3) . .
N1 U1 O2 C10 55.9(3) . .
Te1A U1 O2 C10 -132.0(3) . .
Te1B U1 O2 C10 -132.9(3) . .
Te2B U1 O2 C10 50.2(5) . .
Te2A U1 O2 C10 44.3(5) . .
O1 U1 O3 C17 36.1(5) . .
O2 U1 O3 C17 -54.7(4) . .
N1 U1 O3 C17 24.0(4) . .
Te1A U1 O3 C17 -161.0(4) . .
Te1B U1 O3 C17 -162.0(4) . .
Te2B U1 O3 C17 110.2(4) . .
Te2A U1 O3 C17 110.8(4) . .
O5B U2B O4 C57 -61.8(4) . .
O6 U2B O4 C57 44.5(6) . .
N2 U2B O4 C57 22.1(4) . .
Te2B U2B O4 C57 -164.2(4) . .
Te1B U2B O4 C57 109.1(4) . .
O5B U2B O4 U2A -164.77(19) . .
O6 U2B O4 U2A -58.4(3) . .
N2 U2B O4 U2A -80.86(16) . .
Te2B U2B O4 U2A 92.84(13) . .
Te1B U2B O4 U2A 6.15(12) . .
O6 U2A O4 C57 -0.5(6) . .
O5A U2A O4 C57 -67.9(4) . .
N2 U2A O4 C57 5.9(4) . .
Te1A U2A O4 C57 99.6(4) . .
Te2A U2A O4 C57 -169.1(4) . .
O6 U2A O4 U2B 87.7(4) . .
O5A U2A O4 U2B 20.27(19) . .
N2 U2A O4 U2B 94.07(16) . .
Te1A U2A O4 U2B -172.24(13) . .
Te2A U2A O4 U2B -80.93(13) . .
O6 U2A O5A C64A -134.7(6) . .
O4 U2A O5A C64A 20.3(6) . .
N2 U2A O5A C64A -52.1(6) . .
Te1A U2A O5A C64A -101.8(8) . .
Te2A U2A O5A C64A 114.8(6) . .
O4 U2B O5B C64B 129.6(5) . .
O6 U2B O5B C64B -24.4(5) . .
N2 U2B O5B C64B 49.4(5) . .
Te2B U2B O5B C64B -132.0(5) . .
O5A U2A O6 C71 61.3(6) . .
O4 U2A O6 C71 -9.5(9) . .
N2 U2A O6 C71 -15.7(6) . .
Te1A U2A O6 C71 -110.7(6) . .
Te2A U2A O6 C71 158.3(6) . .
O5A U2A O6 U2B 10.6(2) . .
O4 U2A O6 U2B -60.2(3) . .
N2 U2A O6 U2B -66.39(17) . .
Te1A U2A O6 U2B -161.42(14) . .
Te2A U2A O6 U2B 107.57(16) . .
O4 U2B O6 C71 -50.7(7) . .
O5B U2B O6 C71 52.9(5) . .
N2 U2B O6 C71 -27.8(5) . .
Te2B U2B O6 C71 158.7(5) . .
Te1B U2B O6 C71 -118.5(5) . .
O4 U2B O6 U2A 86.0(3) . .
O5B U2B O6 U2A -170.5(2) . .
N2 U2B O6 U2A 108.80(18) . .
Te2B U2B O6 U2A -64.61(16) . .
Te1B U2B O6 U2A 18.19(14) . .
O3 U1 N1 C8 -92.6(2) . .
O1 U1 N1 C8 92.9(2) . .
O2 U1 N1 C8 -2.9(2) . .
Te1B U1 N1 C8 -128.0(4) . .
Te2B U1 N1 C8 175.6(2) . .
Te2A U1 N1 C8 174.2(2) . .
O3 U1 N1 C1 142.3(2) . .
O1 U1 N1 C1 -32.2(2) . .
O2 U1 N1 C1 -128.0(2) . .
Te1B U1 N1 C1 106.8(5) . .
Te2B U1 N1 C1 50.5(2) . .
Te2A U1 N1 C1 49.1(2) . .
O3 U1 N1 C15 28.2(2) . .
O1 U1 N1 C15 -146.2(3) . .
O2 U1 N1 C15 118.0(3) . .
Te1B U1 N1 C15 -7.2(6) . .
Te2B U1 N1 C15 -63.5(2) . .
Te2A U1 N1 C15 -64.9(2) . .
O4 U2B N2 C62 -91.5(3) . .
O5B U2B N2 C62 -2.8(3) . .
O6 U2B N2 C62 98.7(3) . .
Te1B U2B N2 C62 176.2(3) . .
O4 U2B N2 C69 144.6(3) . .
O5B U2B N2 C69 -126.7(3) . .
O6 U2B N2 C69 -25.1(3) . .
Te1B U2B N2 C69 52.4(3) . .
O4 U2B N2 C55 29.0(3) . .
O5B U2B N2 C55 117.7(3) . .
O6 U2B N2 C55 -140.7(3) . .
Te1B U2B N2 C55 -63.2(3) . .
O4 U2B N2 U2A 132.84(11) . .
O5B U2B N2 U2A -138.50(17) . .
O6 U2B N2 U2A -36.91(14) . .
Te1B U2B N2 U2A 40.59(8) . .
O6 U2A N2 C62 89.5(4) . .
O5A U2A N2 C62 9.7(4) . .
O4 U2A N2 C62 -87.7(4) . .
Te1A U2A N2 C62 178.5(3) . .
Te2A U2A N2 C62 -65.5(5) . .
O6 U2A N2 C69 -32.1(3) . .
O5A U2A N2 C69 -111.8(3) . .
O4 U2A N2 C69 150.8(3) . .
Te1A U2A N2 C69 56.9(3) . .
Te2A U2A N2 C69 172.9(3) . .
O6 U2A N2 C55 -144.1(3) . .
O5A U2A N2 C55 136.2(3) . .
O4 U2A N2 C55 38.8(3) . .
Te1A U2A N2 C55 -55.1(3) . .
Te2A U2A N2 C55 60.9(5) . .
O6 U2A N2 U2B 136.78(16) . .
O5A U2A N2 U2B 57.04(17) . .
O4 U2A N2 U2B -40.36(10) . .
Te1A U2A N2 U2B -134.20(8) . .
Te2A U2A N2 U2B -18.2(4) . .
C8 N1 C1 C2 -62.3(4) . .
C15 N1 C1 C2 179.8(3) . .
U1 N1 C1 C2 63.7(4) . .
N1 C1 C2 C7 131.9(4) . .
N1 C1 C2 C3 -54.6(5) . .
U1 O1 C3 C4 -163.0(3) . .
U1 O1 C3 C2 16.0(7) . .
C7 C2 C3 O1 -176.4(4) . .
C1 C2 C3 O1 10.1(6) . .
C7 C2 C3 C4 2.6(6) . .
C1 C2 C3 C4 -170.9(4) . .
O1 C3 C4 C5 176.8(4) . .
C2 C3 C4 C5 -2.1(6) . .
O1 C3 C4 C22 0.3(6) . .
C2 C3 C4 C22 -178.6(4) . .
C3 C4 C5 C6 -0.2(6) . .
C22 C4 C5 C6 176.5(4) . .
C4 C5 C6 C7 2.0(6) . .
C4 C5 C6 C32 -177.6(4) . .
C5 C6 C7 C2 -1.5(6) . .
C32 C6 C7 C2 178.1(4) . .
C3 C2 C7 C6 -0.7(6) . .
C1 C2 C7 C6 173.0(4) . .
C1 N1 C8 C9 79.9(4) . .
C15 N1 C8 C9 -165.0(3) . .
U1 N1 C8 C9 -45.0(4) . .
N1 C8 C9 C14 -121.5(4) . .
N1 C8 C9 C10 65.7(5) . .
U1 O2 C10 C9 -58.2(5) . .
U1 O2 C10 C11 122.6(4) . .
C14 C9 C10 O2 174.8(4) . .
C8 C9 C10 O2 -12.4(6) . .
C14 C9 C10 C11 -6.0(6) . .
C8 C9 C10 C11 166.9(4) . .
O2 C10 C11 C12 -174.9(4) . .
C9 C10 C11 C12 5.9(6) . .
O2 C10 C11 C33 7.8(6) . .
C9 C10 C11 C33 -171.4(4) . .
C10 C11 C12 C13 -1.1(7) . .
C33 C11 C12 C13 176.2(4) . .
C11 C12 C13 C14 -3.6(7) . .
C11 C12 C13 C43 178.8(5) . .
C12 C13 C14 C9 3.6(7) . .
C43 C13 C14 C9 -178.8(5) . .
C10 C9 C14 C13 1.1(7) . .
C8 C9 C14 C13 -171.7(4) . .
C8 N1 C15 C16 55.6(4) . .
C1 N1 C15 C16 174.7(3) . .
U1 N1 C15 C16 -67.3(4) . .
N1 C15 C16 C21 -126.4(4) . .
N1 C15 C16 C17 58.7(5) . .
U1 O3 C17 C16 -42.2(6) . .
U1 O3 C17 C18 138.2(3) . .
C21 C16 C17 O3 -176.1(4) . .
C15 C16 C17 O3 -1.4(6) . .
C21 C16 C17 C18 3.5(7) . .
C15 C16 C17 C18 178.3(4) . .
O3 C17 C18 C19 174.4(4) . .
C16 C17 C18 C19 -5.2(6) . .
O3 C17 C18 C44 -7.1(6) . .
C16 C17 C18 C44 173.3(4) . .
C17 C18 C19 C20 2.2(8) . .
C44 C18 C19 C20 -176.3(5) . .
C18 C19 C20 C21 2.6(10) . .
C18 C19 C20 C54 -179.4(6) . .
C19 C20 C21 C16 -4.6(9) . .
C54 C20 C21 C16 177.5(6) . .
C17 C16 C21 C20 1.6(8) . .
C15 C16 C21 C20 -173.2(5) . .
C5 C4 C22 C27 132.5(4) . .
C3 C4 C22 C27 -51.1(5) . .
C5 C4 C22 C26 -106.5(4) . .
C3 C4 C22 C26 69.9(5) . .
C5 C4 C22 C30 11.6(5) . .
C3 C4 C22 C30 -172.1(4) . .
C31 C23 C26 C22 59.7(5) . .
C28 C23 C26 C22 -60.5(6) . .
C4 C22 C26 C23 -179.9(4) . .
C27 C22 C26 C23 -57.3(5) . .
C30 C22 C26 C23 58.8(5) . .
C4 C22 C27 C25 175.5(4) . .
C26 C22 C27 C25 55.3(5) . .
C30 C22 C27 C25 -60.8(5) . .
C31 C25 C27 C22 -56.9(6) . .
C29 C25 C27 C22 63.9(6) . .
C29 C24 C28 C23 59.7(6) . .
C30 C24 C28 C23 -60.8(6) . .
C31 C23 C28 C24 -59.1(6) . .
C26 C23 C28 C24 60.8(6) . .
C28 C24 C29 C25 -58.4(6) . .
C30 C24 C29 C25 61.2(6) . .
C31 C25 C29 C24 58.0(6) . .
C27 C25 C29 C24 -62.6(6) . .
C28 C24 C30 C22 61.0(5) . .
C29 C24 C30 C22 -59.6(5) . .
C4 C22 C30 C24 -178.1(4) . .
C27 C22 C30 C24 58.3(5) . .
C26 C22 C30 C24 -59.4(5) . .
C28 C23 C31 C25 58.9(6) . .
C26 C23 C31 C25 -60.9(5) . .
C29 C25 C31 C23 -59.0(6) . .
C27 C25 C31 C23 59.8(6) . .
C12 C11 C33 C37 117.9(5) . .
C10 C11 C33 C37 -65.0(5) . .
C12 C11 C33 C38 -2.2(6) . .
C10 C11 C33 C38 174.9(4) . .
C12 C11 C33 C41 -121.3(4) . .
C10 C11 C33 C41 55.8(5) . .
C39 C34 C37 C33 -59.2(6) . .
C42 C34 C37 C33 60.3(5) . .
C11 C33 C37 C34 178.3(4) . .
C38 C33 C37 C34 -58.7(5) . .
C41 C33 C37 C34 56.5(5) . .
C42 C36 C38 C33 -60.8(5) . .
C40 C36 C38 C33 59.4(6) . .
C11 C33 C38 C36 -178.5(4) . .
C37 C33 C38 C36 58.4(5) . .
C41 C33 C38 C36 -57.7(6) . .
C37 C34 C39 C35 60.1(6) . .
C42 C34 C39 C35 -58.6(6) . .
C41 C35 C39 C34 -60.8(5) . .
C40 C35 C39 C34 59.6(5) . .
C41 C35 C40 C36 60.1(7) . .
C39 C35 C40 C36 -60.5(6) . .
C42 C36 C40 C35 61.2(6) . .
C38 C36 C40 C35 -59.1(7) . .
C40 C35 C41 C33 -61.2(5) . .
C39 C35 C41 C33 59.3(5) . .
C11 C33 C41 C35 -179.4(4) . .
C37 C33 C41 C35 -56.3(5) . .
C38 C33 C41 C35 58.7(5) . .
C40 C36 C42 C34 -60.4(6) . .
C38 C36 C42 C34 60.3(5) . .
C39 C34 C42 C36 59.4(6) . .
C37 C34 C42 C36 -59.7(6) . .
C19 C18 C44 C49 115.2(5) . .
C17 C18 C44 C49 -63.2(5) . .
C19 C18 C44 C48 -122.8(5) . .
C17 C18 C44 C48 58.7(6) . .
C19 C18 C44 C52 -2.4(6) . .
C17 C18 C44 C52 179.1(4) . .
C18 C44 C48 C45 -178.5(4) . .
C49 C44 C48 C45 -56.0(5) . .
C52 C44 C48 C45 59.1(6) . .
C53 C45 C48 C44 57.9(6) . .
C50 C45 C48 C44 -62.1(6) . .
C18 C44 C49 C47 -179.1(4) . .
C48 C44 C49 C47 57.2(5) . .
C52 C44 C49 C47 -58.6(5) . .
C53 C47 C49 C44 -59.1(5) . .
C51 C47 C49 C44 60.6(5) . .
C53 C45 C50 C46 -59.6(6) . .
C48 C45 C50 C46 61.2(6) . .
C51 C46 C50 C45 60.0(6) . .
C52 C46 C50 C45 -59.4(6) . .
C50 C46 C51 C47 -59.6(6) . .
C52 C46 C51 C47 60.2(6) . .
C53 C47 C51 C46 59.6(6) . .
C49 C47 C51 C46 -60.0(6) . .
C51 C46 C52 C44 -61.8(6) . .
C50 C46 C52 C44 58.1(6) . .
C18 C44 C52 C46 179.6(4) . .
C49 C44 C52 C46 59.6(5) . .
C48 C44 C52 C46 -57.3(5) . .
C50 C45 C53 C47 60.2(6) . .
C48 C45 C53 C47 -59.5(6) . .
C51 C47 C53 C45 -60.3(5) . .
C49 C47 C53 C45 59.6(5) . .
C62 N2 C55 C56 52.5(5) . .
C69 N2 C55 C56 172.8(4) . .
U2B N2 C55 C56 -66.5(4) . .
U2A N2 C55 C56 -76.5(4) . .
N2 C55 C56 C61 -123.8(4) . .
N2 C55 C56 C57 59.2(5) . .
U2B O4 C57 C56 -39.2(6) . .
U2A O4 C57 C56 -25.4(6) . .
U2B O4 C57 C58 139.4(4) . .
U2A O4 C57 C58 153.2(3) . .
C61 C56 C57 O4 179.6(3) . .
C55 C56 C57 O4 -3.5(5) . .
C61 C56 C57 C58 0.9(6) . .
C55 C56 C57 C58 177.8(4) . .
O4 C57 C58 C59 179.9(3) . .
C56 C57 C58 C59 -1.5(6) . .
O4 C57 C58 C76 -4.5(6) . .
C56 C57 C58 C76 174.1(4) . .
C57 C58 C59 C60 0.9(6) . .
C76 C58 C59 C60 -174.8(4) . .
C58 C59 C60 C61 0.3(7) . .
C58 C59 C60 C86 178.4(4) . .
C59 C60 C61 C56 -0.9(7) . .
C86 C60 C61 C56 -179.1(4) . .
C57 C56 C61 C60 0.4(6) . .
C55 C56 C61 C60 -176.6(4) . .
C69 N2 C62 C63A 152.0(6) . .
C55 N2 C62 C63A -90.7(6) . .
U2B N2 C62 C63A 26.4(7) . .
U2A N2 C62 C63A 34.0(7) . .
C69 N2 C62 C63B 88.1(5) . .
C55 N2 C62 C63B -154.5(5) . .
U2B N2 C62 C63B -37.4(6) . .
U2A N2 C62 C63B -29.8(6) . .
N2 C62 C63A C68A 131.0(6) . .
C63B C62 C63A C68A -116.9(7) . .
N2 C62 C63A C64A -58.0(10) . .
C63B C62 C63A C64A 54.2(7) . .
U2A O5A C64A C63A 52.9(9) . .
U2A O5A C64A C65A -129.7(6) . .
C62 C63A C64A O5A 15.2(11) . .
C68A C63A C64A O5A -174.1(6) . .
C62 C63A C64A C65A -162.2(7) . .
C68A C63A C64A C65A 8.5(11) . .
O5A C64A C65A C66A 175.8(6) . .
C63A C64A C65A C66A -6.9(10) . .
O5A C64A C65A C87A -6.2(11) . .
C63A C64A C65A C87A 171.0(7) . .
C64A C65A C66A C67A 0.1(11) . .
C87A C65A C66A C67A -177.9(7) . .
C65A C66A C67A C68A 4.9(12) . .
C65A C66A C67A C97A -175.3(9) . .
C66A C67A C68A C63A -3.3(10) . .
C97A C67A C68A C63A 176.9(9) . .
C62 C63A C68A C67A 168.6(6) . .
C64A C63A C68A C67A -3.1(10) . .
C63A C62 C63B C68B 128.4(7) . .
N2 C62 C63B C68B -126.8(6) . .
C63A C62 C63B C64B -50.4(5) . .
N2 C62 C63B C64B 54.4(7) . .
U2B O5B C64B C63B -51.8(5) . .
U2B O5B C64B C65B 122.8(3) . .
C68B C63B C64B O5B 175.5(6) . .
C62 C63B C64B O5B -5.7(4) . .
C68B C63B C64B C65B 0.7(5) . .
C62 C63B C64B C65B 179.5(4) . .
O5B C64B C65B C66B -174.4(3) . .
C63B C64B C65B C66B 0.0 . .
O5B C64B C65B C87B 14.3(5) . .
C63B C64B C65B C87B -171.3(4) . .
C64B C65B C66B C67B 4.1(5) . .
C87B C65B C66B C67B 175.6(7) . .
C65B C66B C67B C68B -8.7(10) . .
C65B C66B C67B C97B 176.3(8) . .
C64B C63B C68B C67B -5.8(11) . .
C62 C63B C68B C67B 175.3(8) . .
C66B C67B C68B C63B 9.7(13) . .
C97B C67B C68B C63B -175.5(9) . .
C62 N2 C69 C70 -55.6(5) . .
C55 N2 C69 C70 -176.6(4) . .
U2B N2 C69 C70 67.6(5) . .
U2A N2 C69 C70 69.6(4) . .
N2 C69 C70 C75 120.7(6) . .
N2 C69 C70 C71 -61.7(8) . .
U2A O6 C71 C72 -146.2(5) . .
U2B O6 C71 C72 -136.8(5) . .
U2A O6 C71 C70 32.9(10) . .
U2B O6 C71 C70 42.3(8) . .
C75 C70 C71 O6 -177.5(5) . .
C69 C70 C71 O6 4.9(9) . .
C75 C70 C71 C72 1.6(9) . .
C69 C70 C71 C72 -175.9(6) . .
O6 C71 C72 C73 177.1(6) . .
C70 C71 C72 C73 -2.0(9) . .
O6 C71 C72 C98 -3.6(9) . .
C70 C71 C72 C98 177.3(5) . .
C71 C72 C73 C74 0.3(9) . .
C98 C72 C73 C74 -178.9(6) . .
C72 C73 C74 C75 1.6(10) . .
C72 C73 C74 C108 -177.5(6) . .
C73 C74 C75 C70 -2.0(9) . .
C108 C74 C75 C70 177.1(6) . .
C71 C70 C75 C74 0.5(9) . .
C69 C70 C75 C74 178.1(6) . .
C59 C58 C76 C84 -11.1(5) . .
C57 C58 C76 C84 173.6(4) . .
C59 C58 C76 C81 107.8(4) . .
C57 C58 C76 C81 -67.5(5) . .
C59 C58 C76 C80 -131.6(4) . .
C57 C58 C76 C80 53.1(5) . .
C85 C77 C80 C76 57.7(5) . .
C82 C77 C80 C76 -62.7(5) . .
C58 C76 C80 C77 -176.9(4) . .
C84 C76 C80 C77 59.4(5) . .
C81 C76 C80 C77 -56.1(5) . .
C85 C79 C81 C76 -60.5(4) . .
C83 C79 C81 C76 59.3(5) . .
C58 C76 C81 C79 -179.6(3) . .
C84 C76 C81 C79 -57.5(4) . .
C80 C76 C81 C79 57.7(4) . .
C83 C78 C82 C77 60.1(5) . .
C84 C78 C82 C77 -59.6(5) . .
C85 C77 C82 C78 -59.4(5) . .
C80 C77 C82 C78 61.2(5) . .
C82 C78 C83 C79 -61.3(5) . .
C84 C78 C83 C79 59.3(4) . .
C85 C79 C83 C78 61.0(4) . .
C81 C79 C83 C78 -59.5(5) . .
C83 C78 C84 C76 -60.8(4) . .
C82 C78 C84 C76 59.3(5) . .
C58 C76 C84 C78 178.8(3) . .
C81 C76 C84 C78 58.9(4) . .
C80 C76 C84 C78 -57.6(4) . .
C81 C79 C85 C77 60.5(5) . .
C83 C79 C85 C77 -60.1(4) . .
C82 C77 C85 C79 60.2(5) . .
C80 C77 C85 C79 -59.4(5) . .
C64A C65A C87A C91A -56.1(9) . .
C66A C65A C87A C91A 121.7(7) . .
C64A C65A C87A C95A -176.6(7) . .
C66A C65A C87A C95A 1.2(10) . .
C64A C65A C87A C92A 63.9(9) . .
C66A C65A C87A C92A -118.3(8) . .
C65A C87A C91A C88A 178.0(6) . .
C95A C87A C91A C88A -58.7(8) . .
C92A C87A C91A C88A 57.3(8) . .
C96A C88A C91A C87A -58.9(9) . .
C93A C88A C91A C87A 49.0(9) . .
C94A C90A C92A C87A -61.4(9) . .
C96A C90A C92A C87A 60.1(8) . .
C91A C87A C92A C90A -57.4(8) . .
C65A C87A C92A C90A -178.1(6) . .
C95A C87A C92A C90A 59.1(8) . .
C95A C89A C93A C88A 42.7(12) . .
C94A C89A C93A C88A -77.1(9) . .
C91A C88A C93A C89A -39.9(11) . .
C96A C88A C93A C89A 74.7(9) . .
C96A C90A C94A C89A -59.9(9) . .
C92A C90A C94A C89A 60.9(9) . .
C93A C89A C94A C90A 66.8(9) . .
C95A C89A C94A C90A -60.9(9) . .
C93A C89A C95A C87A -53.7(12) . .
C94A C89A C95A C87A 61.7(8) . .
C91A C87A C95A C89A 57.3(8) . .
C65A C87A C95A C89A 179.0(7) . .
C92A C87A C95A C89A -59.8(8) . .
C94A C90A C96A C88A 59.8(9) . .
C92A C90A C96A C88A -61.5(9) . .
C91A C88A C96A C90A 60.2(9) . .
C93A C88A C96A C90A -57.3(8) . .
C66B C65B C87B C91B -115.9(6) . .
C64B C65B C87B C91B 55.5(7) . .
C66B C65B C87B C92B 122.1(6) . .
C64B C65B C87B C92B -66.5(7) . .
C66B C65B C87B C95B 4.2(8) . .
C64B C65B C87B C95B 175.5(5) . .
C93B C88B C91B C87B -61.8(10) . .
C96B C88B C91B C87B 59.3(10) . .
C92B C87B C91B C88B -55.9(10) . .
C95B C87B C91B C88B 58.0(10) . .
C65B C87B C91B C88B -179.1(7) . .
C96B C90B C92B C87B -57.1(13) . .
C94B C90B C92B C87B 61.4(11) . .
C91B C87B C92B C90B 55.2(11) . .
C95B C87B C92B C90B -60.0(11) . .
C65B C87B C92B C90B 178.1(8) . .
C91B C88B C93B C89B 51.5(11) . .
C96B C88B C93B C89B -69.7(11) . .
C95B C89B C93B C88B -47.3(13) . .
C94B C89B C93B C88B 67.9(10) . .
C92B C90B C94B C89B -48.0(12) . .
C96B C90B C94B C89B 71.7(11) . .
C95B C89B C94B C90B 43.8(13) . .
C93B C89B C94B C90B -69.1(10) . .
C94B C89B C95B C87B -49.6(14) . .
C93B C89B C95B C87B 51.0(14) . .
C91B C87B C95B C89B -58.6(13) . .
C92B C87B C95B C89B 57.9(13) . .
C65B C87B C95B C89B 179.3(10) . .
C92B C90B C96B C88B 58.8(12) . .
C94B C90B C96B C88B -60.1(11) . .
C93B C88B C96B C90B 60.9(10) . .
C91B C88B C96B C90B -60.2(10) . .
C73 C72 C98 C102 -112.4(6) . .
C71 C72 C98 C102 68.4(7) . .
C73 C72 C98 C103 125.1(6) . .
C71 C72 C98 C103 -54.1(7) . .
C73 C72 C98 C106 7.3(7) . .
C71 C72 C98 C106 -171.9(5) . .
C103 C98 C102 C99 -55.2(6) . .
C72 C98 C102 C99 -178.7(5) . .
C106 C98 C102 C99 58.9(7) . .
C107 C99 C102 C98 57.4(7) . .
C104 C99 C102 C98 -62.4(7) . .
C102 C98 C103 C101 56.4(6) . .
C72 C98 C103 C101 179.1(5) . .
C106 C98 C103 C101 -59.2(6) . .
C107 C101 C103 C98 -58.9(7) . .
C105 C101 C103 C98 61.5(8) . .
C105 C100 C104 C99 56.7(7) . .
C106 C100 C104 C99 -62.2(7) . .
C107 C99 C104 C100 -55.0(7) . .
C102 C99 C104 C100 63.0(7) . .
C107 C101 C105 C100 58.0(8) . .
C103 C101 C105 C100 -60.6(8) . .
C104 C100 C105 C101 -58.6(7) . .
C106 C100 C105 C101 60.1(7) . .
C105 C100 C106 C98 -60.8(6) . .
C104 C100 C106 C98 59.3(6) . .
C102 C98 C106 C100 -57.6(6) . .
C103 C98 C106 C100 59.6(6) . .
C72 C98 C106 C100 -178.9(4) . .
C105 C101 C107 C99 -56.7(7) . .
C103 C101 C107 C99 62.7(7) . .
C104 C99 C107 C101 55.3(7) . .
C102 C99 C107 C101 -61.7(7) . .
C206 C201 C202 C203 -0.3(9) . .
C201 C202 C203 C204 0.4(9) . .
C202 C203 C204 C205 -0.5(9) . .
C203 C204 C205 C206 0.6(9) . .
C202 C201 C206 C205 0.4(10) . .
C204 C205 C206 C201 -0.5(10) . .
C306 C301 C302 C303 0.0 . .
C301 C302 C303 C304 0.0 . .
C302 C303 C304 C305 0.0 . .
C303 C304 C305 C306 0.0 . .
C304 C305 C306 C301 0.0 . .
C302 C301 C306 C305 0.0 . .
C403 C401 C402 C403 -0.1(10) 2_656 .
C401 C402 C403 C401 0.1(10) . 2_656
C506 C501 C502 C503 0.0 . .
C501 C502 C503 C504 0.0 . .
C502 C503 C504 C505 0.0 . .
C503 C504 C505 C506 0.0 . .
C504 C505 C506 C501 0.0 . .
C502 C501 C506 C505 0.0 . .
C606 C601 C602 C603 0.0 . .
C601 C602 C603 C604 0.0 . .
C602 C603 C604 C605 0.0 . .
C603 C604 C605 C606 0.0 . .
C604 C605 C606 C601 0.0 . .
C602 C601 C606 C605 0.0 . .
C706 C701 C702 C703 0.0 . .
C701 C702 C703 C704 0.0 . .
C702 C703 C704 C705 0.0 . .
C703 C704 C705 C706 0.0 . .
C704 C705 C706 C701 0.0 . .
C702 C701 C706 C705 0.0 . .
C806 C801 C802 C803 0.0 . .
C801 C802 C803 C804 0.0 . .
C802 C803 C804 C805 0.0 . .
C803 C804 C805 C806 0.0 . .
C804 C805 C806 C801 0.0 . .
C802 C801 C806 C805 0.0 . .
C811 C812 C813 C814 -85(2) . .
C812 C813 C814 C815 -55(2) . .
C813 C814 C815 C816 171.9(17) . .
C906 C901 C902 C903 0.0 . .
C901 C902 C903 C904 0.0 . .
C902 C903 C904 C905 0.0 . .
C903 C904 C905 C906 0.0 . .
C904 C905 C906 C901 0.0 . .
C902 C901 C906 C905 0.0 . .
