#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:26:13 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049661.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_7049661
loop_
_publ_author_name
'Thuéry, Pierre'
'Atoini, Youssef'
'Harrowfield, Jack'
_publ_section_title
;
 The sulfonate group as a ligand: a fine balance between hydrogen bonding
 and metal ion coordination in uranyl ion complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8756
_journal_page_last               8772
_journal_paper_doi               10.1039/c9dt01024f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C100 H103 O30 P3 S4 U'
_chemical_formula_weight         2244.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-01-23 deposited with the CCDC.    2019-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6933(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3929(3)
_cell_length_b                   25.4078(6)
_cell_length_c                   20.6753(5)
_cell_measurement_reflns_used    329560
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.46
_cell_volume                     9642.0(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and five ω scans with 2° steps (493 frames)'
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            329560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.460
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.272
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         18287
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0442P)²+17.9154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15381
_reflns_number_total             18287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01024f1.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7049652--7049661.cif.'
_cod_database_code               7049661
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 0.95106(2) 0.78257(2) 0.22277(2) 0.02553(5) Uani 1 1 d . . .
S1 S 0.79887(5) 0.71983(4) 0.30680(5) 0.0316(2) Uani 1 1 d . . .
S2 S 0.51070(5) 0.67072(4) 0.56203(5) 0.0337(2) Uani 1 1 d . . .
S3 S 0.19639(5) 0.71448(4) 0.34312(5) 0.0344(2) Uani 1 1 d . . .
S4 S 0.46023(6) 0.71718(4) 0.10973(5) 0.0312(2) Uani 1 1 d . . .
P1 P 0.85723(6) 0.52439(4) 0.39225(5) 0.0301(2) Uani 1 1 d . . .
P2 P 0.53394(5) 0.44602(4) 0.69727(4) 0.02236(19) Uani 1 1 d . . .
P3 P 0.74171(5) 1.00022(4) 0.50007(5) 0.0245(2) Uani 1 1 d . . .
O1 O 0.93365(16) 0.84710(11) 0.24922(13) 0.0397(7) Uani 1 1 d . . .
O2 O 0.96601(14) 0.71844(10) 0.19515(13) 0.0295(6) Uani 1 1 d . . .
O3 O 0.86448(14) 0.74968(13) 0.28999(14) 0.0420(7) Uani 1 1 d . . .
O4 O 0.76981(16) 0.68904(12) 0.25256(15) 0.0472(8) Uani 1 1 d . . .
O5 O 0.81450(14) 0.69076(11) 0.36617(14) 0.0376(7) Uani 1 1 d . . .
O6 O 0.48559(18) 0.67630(11) 0.62708(13) 0.0416(7) Uani 1 1 d . . .
O7 O 0.58090(18) 0.64775(14) 0.5581(2) 0.0726(12) Uani 1 1 d . . .
O8 O 0.4573(2) 0.64066(12) 0.52258(16) 0.0664(11) Uani 1 1 d . . .
O9 O 0.23849(16) 0.66912(11) 0.36680(18) 0.0513(9) Uani 1 1 d . . .
O10 O 0.17129(17) 0.70949(12) 0.27514(15) 0.0461(8) Uani 1 1 d . . .
O11 O 0.13630(14) 0.72670(11) 0.38351(13) 0.0333(6) Uani 1 1 d . . .
O12 O 0.41020(17) 0.73025(12) 0.05401(14) 0.0418(7) Uani 1 1 d . . .
O13 O 0.42967(16) 0.67764(10) 0.15145(13) 0.0372(7) Uani 1 1 d . . .
O14 O 0.53259(17) 0.70351(12) 0.09123(14) 0.0426(7) Uani 1 1 d . . .
O15 O 0.58588(13) 0.88579(10) 0.35267(12) 0.0282(6) Uani 1 1 d . . .
O16 O 0.50613(14) 0.88153(10) 0.44522(13) 0.0346(6) Uani 1 1 d . . .
H16 H 0.5469 0.8897 0.4297 0.042 Uiso 1 1 d R U .
O17 O 0.39685(15) 0.89546(11) 0.36358(14) 0.0401(7) Uani 1 1 d . . .
H17 H 0.4318 0.8909 0.3948 0.048 Uiso 1 1 d R U .
O18 O 0.48365(15) 0.91435(10) 0.26019(14) 0.0364(7) Uani 1 1 d . . .
H18A H 0.5225 0.9147 0.2857 0.044 Uiso 0.5 1 d R U P
H18B H 0.4501 0.9158 0.2910 0.044 Uiso 0.5 1 d R U P
O19 O 0.84092(15) 0.78259(11) 0.15385(13) 0.0355(6) Uani 1 1 d . . .
H19A H 0.8185 0.7534 0.1398 0.043 Uiso 1 1 d R U .
H19B H 0.8076 0.8068 0.1327 0.043 Uiso 1 1 d R U .
O20 O 1.08425(15) 0.79084(12) 0.23152(14) 0.0399(7) Uani 1 1 d . . .
H20A H 1.1068 0.7589 0.2492 0.048 Uiso 1 1 d R U .
H20B H 1.0977 0.8087 0.1988 0.048 Uiso 1 1 d R U .
O21 O 1.00571(13) 0.76584(10) 0.33313(12) 0.0290(6) Uani 1 1 d . . .
H21A H 1.0435 0.7576 0.3433 0.035 Uiso 1 1 d R U .
H21B H 0.9787 0.7520 0.3633 0.035 Uiso 1 1 d R U .
O22 O 0.65568(16) 0.65711(12) 0.16330(15) 0.0425(7) Uani 1 1 d . . .
H22A H 0.6763 0.6745 0.2030 0.051 Uiso 1 1 d R U .
H22B H 0.6123 0.6774 0.1592 0.051 Uiso 1 1 d R U .
O23 O 0.94052(15) 0.72669(11) 0.43394(13) 0.0346(6) Uani 1 1 d . . .
H23A H 0.8959 0.7138 0.4196 0.042 Uiso 1 1 d R U .
H23B H 0.9342 0.7384 0.4761 0.042 Uiso 1 1 d R U .
O24 O 0.6802(2) 0.68297(17) 0.64750(19) 0.0720(11) Uani 1 1 d . . .
H24A H 0.6622 0.6662 0.6109 0.086 Uiso 1 1 d R U .
H24B H 0.7065 0.7023 0.6282 0.086 Uiso 1 1 d R U .
O25 O 0.3145(2) 0.62892(14) 0.47676(18) 0.0673(10) Uani 1 1 d . . .
H25A H 0.3593 0.6385 0.4810 0.081 Uiso 1 1 d R U .
H25B H 0.3006 0.6384 0.4438 0.081 Uiso 1 1 d R U .
O26 O 0.28487(17) 0.66224(12) 0.18762(15) 0.0458(7) Uani 1 1 d . . .
H26A H 0.2642 0.6750 0.2254 0.055 Uiso 1 1 d R U .
H26B H 0.3351 0.6698 0.1892 0.055 Uiso 1 1 d R U .
O27 O 0.14301(15) 0.73867(11) 0.52347(13) 0.0351(6) Uani 1 1 d . . .
H27A H 0.1265 0.7342 0.4804 0.042 Uiso 1 1 d R U .
H27B H 0.1021 0.7524 0.5416 0.042 Uiso 1 1 d R U .
O28 O 0.25763(18) 0.73319(13) 0.08549(17) 0.0545(9) Uani 1 1 d . . .
H28A H 0.2991 0.7274 0.0650 0.065 Uiso 1 1 d R U .
H28B H 0.2622 0.7081 0.1191 0.065 Uiso 1 1 d R U .
O29 O 0.75643(15) 0.70982(11) 0.09199(13) 0.0344(6) Uani 1 1 d . . .
H29A H 0.7310 0.6914 0.1150 0.041 Uiso 1 1 d R U .
H29B H 0.7193 0.7287 0.0728 0.041 Uiso 1 1 d R U .
O30 O 0.74755(15) 0.84560(11) 0.08519(14) 0.0385(7) Uani 1 1 d . . .
H30A H 0.7599 0.8526 0.0432 0.046 Uiso 1 1 d R U .
H30B H 0.7064 0.8277 0.0711 0.046 Uiso 1 1 d R U .
C1 C 0.73486(18) 0.76877(14) 0.32240(18) 0.0248(8) Uani 1 1 d . . .
C2 C 0.71610(19) 0.77905(14) 0.38491(18) 0.0253(8) Uani 1 1 d . . .
H2 H 0.7371 0.7589 0.4200 0.030 Uiso 1 1 calc R U .
C3 C 0.66661(19) 0.81877(14) 0.39644(17) 0.0239(7) Uani 1 1 d . . .
C4 C 0.63466(19) 0.84742(14) 0.34411(18) 0.0249(8) Uani 1 1 d . . .
C5 C 0.65471(18) 0.83707(14) 0.28038(17) 0.0244(8) Uani 1 1 d . . .
C6 C 0.70481(19) 0.79789(15) 0.27023(18) 0.0266(8) Uani 1 1 d . . .
H6 H 0.7188 0.7908 0.2276 0.032 Uiso 1 1 calc R U .
C7 C 0.64711(19) 0.83143(15) 0.46525(17) 0.0272(8) Uani 1 1 d . . .
H7A H 0.6870 0.8190 0.4959 0.033 Uiso 1 1 calc R U .
H7B H 0.6437 0.8701 0.4699 0.033 Uiso 1 1 calc R U .
C8 C 0.5761(2) 0.80695(15) 0.48404(17) 0.0272(8) Uani 1 1 d . . .
C9 C 0.5765(2) 0.75739(15) 0.51171(18) 0.0299(8) Uani 1 1 d . . .
H9 H 0.6212 0.7389 0.5188 0.036 Uiso 1 1 calc R U .
C10 C 0.5122(2) 0.73445(15) 0.52926(19) 0.0305(8) Uani 1 1 d . . .
C11 C 0.4467(2) 0.76132(15) 0.52011(19) 0.0300(8) Uani 1 1 d . . .
H11 H 0.4030 0.7455 0.5328 0.036 Uiso 1 1 calc R U .
C12 C 0.4446(2) 0.81085(15) 0.49277(18) 0.0288(8) Uani 1 1 d . . .
C13 C 0.5095(2) 0.83380(14) 0.47372(17) 0.0269(8) Uani 1 1 d . . .
C14 C 0.3717(2) 0.83870(15) 0.48090(19) 0.0319(9) Uani 1 1 d . . .
H14A H 0.3393 0.8286 0.5152 0.038 Uiso 1 1 calc R U .
H14B H 0.3794 0.8772 0.4835 0.038 Uiso 1 1 calc R U .
C15 C 0.33528(19) 0.82512(15) 0.4156(2) 0.0300(8) Uani 1 1 d . . .
C16 C 0.2867(2) 0.78354(15) 0.4091(2) 0.0317(9) Uani 1 1 d . . .
H16A H 0.2747 0.7644 0.4464 0.038 Uiso 1 1 calc R U .
C17 C 0.2554(2) 0.76936(15) 0.3487(2) 0.0306(9) Uani 1 1 d . . .
C18 C 0.2721(2) 0.79692(15) 0.2938(2) 0.0307(9) Uani 1 1 d . . .
H18 H 0.2504 0.7869 0.2527 0.037 Uiso 1 1 calc R U .
C19 C 0.32037(19) 0.83918(14) 0.2984(2) 0.0297(8) Uani 1 1 d . . .
C20 C 0.35201(19) 0.85318(14) 0.3593(2) 0.0299(8) Uani 1 1 d . . .
C21 C 0.3415(2) 0.86791(15) 0.2384(2) 0.0328(9) Uani 1 1 d . . .
H21C H 0.3495 0.9056 0.2488 0.039 Uiso 1 1 calc R U .
H21D H 0.3013 0.8654 0.2044 0.039 Uiso 1 1 calc R U .
C22 C 0.41057(19) 0.84476(14) 0.21314(18) 0.0258(8) Uani 1 1 d . . .
C23 C 0.4067(2) 0.79835(15) 0.17763(18) 0.0274(8) Uani 1 1 d . . .
H23 H 0.3607 0.7822 0.1680 0.033 Uiso 1 1 calc R U .
C24 C 0.4693(2) 0.77515(14) 0.15597(17) 0.0256(8) Uani 1 1 d . . .
C25 C 0.53673(19) 0.79839(14) 0.17004(17) 0.0253(8) Uani 1 1 d . . .
H25 H 0.5793 0.7826 0.1550 0.030 Uiso 1 1 calc R U .
C26 C 0.54233(19) 0.84460(15) 0.20600(17) 0.0255(8) Uani 1 1 d . . .
C27 C 0.4790(2) 0.86785(14) 0.22676(18) 0.0264(8) Uani 1 1 d . . .
C28 C 0.61774(19) 0.86700(15) 0.22377(18) 0.0275(8) Uani 1 1 d . . .
H28C H 0.6479 0.8646 0.1859 0.033 Uiso 1 1 calc R U .
H28D H 0.6134 0.9046 0.2355 0.033 Uiso 1 1 calc R U .
C29 C 0.93549(19) 0.55017(14) 0.35461(17) 0.0253(8) Uani 1 1 d . . .
C30 C 0.9516(2) 0.60374(15) 0.35897(18) 0.0307(8) Uani 1 1 d . . .
H30 H 0.9228 0.6263 0.3837 0.037 Uiso 1 1 calc R U .
C31 C 1.0094(2) 0.62400(15) 0.32726(19) 0.0315(9) Uani 1 1 d . . .
H31 H 1.0196 0.6606 0.3296 0.038 Uiso 1 1 calc R U .
C32 C 1.0524(2) 0.59162(16) 0.29243(18) 0.0308(9) Uani 1 1 d . . .
H32 H 1.0930 0.6057 0.2722 0.037 Uiso 1 1 calc R U .
C33 C 1.0362(2) 0.53855(16) 0.28696(19) 0.0315(9) Uani 1 1 d . . .
H33 H 1.0655 0.5163 0.2624 0.038 Uiso 1 1 calc R U .
C34 C 0.9777(2) 0.51779(15) 0.31716(18) 0.0292(8) Uani 1 1 d . . .
H34 H 0.9661 0.4815 0.3125 0.035 Uiso 1 1 calc R U .
C35 C 0.8214(3) 0.5739(2) 0.4435(3) 0.0650(11) Uani 1 1 d . U .
C36 C 0.8657(4) 0.5963(2) 0.4920(3) 0.0777(12) Uani 1 1 d D U .
H36 H 0.9155 0.5869 0.4992 0.093 Uiso 1 1 calc R U .
C37 C 0.8312(4) 0.6360(2) 0.5321(3) 0.0880(13) Uani 1 1 d D U .
H37 H 0.8582 0.6521 0.5675 0.106 Uiso 1 1 calc R U .
C38 C 0.7601(4) 0.6493(3) 0.5180(3) 0.0926(13) Uani 1 1 d D U .
H38 H 0.7403 0.6765 0.5430 0.111 Uiso 1 1 calc R U .
C39 C 0.7167(4) 0.6273(3) 0.4723(3) 0.0866(12) Uani 1 1 d D U .
H39 H 0.6668 0.6367 0.4649 0.104 Uiso 1 1 calc R U .
C40 C 0.7495(4) 0.5899(2) 0.4365(3) 0.0711(11) Uani 1 1 d . U .
H40 H 0.7198 0.5732 0.4034 0.085 Uiso 1 1 calc R U .
C41 C 0.78928(19) 0.50819(14) 0.32986(18) 0.0263(8) Uani 1 1 d . . .
C42 C 0.7655(2) 0.54810(16) 0.2866(2) 0.0350(9) Uani 1 1 d . . .
H42 H 0.7858 0.5824 0.2905 0.042 Uiso 1 1 calc R U .
C43 C 0.7125(2) 0.53699(18) 0.2382(2) 0.0386(10) Uani 1 1 d . . .
H43 H 0.6954 0.5640 0.2093 0.046 Uiso 1 1 calc R U .
C44 C 0.6839(2) 0.48650(18) 0.2316(2) 0.0366(10) Uani 1 1 d . . .
H44 H 0.6476 0.4790 0.1981 0.044 Uiso 1 1 calc R U .
C45 C 0.7083(2) 0.44698(16) 0.27417(19) 0.0320(9) Uani 1 1 d . . .
H45 H 0.6893 0.4124 0.2691 0.038 Uiso 1 1 calc R U .
C46 C 0.76019(19) 0.45774(14) 0.32389(18) 0.0255(8) Uani 1 1 d . . .
H46 H 0.7758 0.4309 0.3537 0.031 Uiso 1 1 calc R U .
C47 C 0.8776(3) 0.46835(17) 0.4428(2) 0.0413(11) Uani 1 1 d . . .
C48 C 0.8397(3) 0.4624(2) 0.4988(2) 0.0570(14) Uani 1 1 d . . .
H48 H 0.8046 0.4880 0.5090 0.068 Uiso 1 1 calc R U .
C49 C 0.8524(4) 0.4202(3) 0.5392(3) 0.0735(19) Uani 1 1 d . . .
H49 H 0.8273 0.4174 0.5778 0.088 Uiso 1 1 calc R U .
C50 C 0.9006(4) 0.3824(2) 0.5242(3) 0.078(2) Uani 1 1 d . . .
H50 H 0.9080 0.3529 0.5520 0.094 Uiso 1 1 calc R U .
C51 C 0.9395(4) 0.38621(19) 0.4686(2) 0.0639(17) Uani 1 1 d . . .
H51 H 0.9733 0.3597 0.4586 0.077 Uiso 1 1 calc R U .
C52 C 0.9277(3) 0.42982(17) 0.4278(2) 0.0517(13) Uani 1 1 d . . .
H52 H 0.9540 0.4331 0.3899 0.062 Uiso 1 1 calc R U .
C53 C 0.62546(19) 0.46833(14) 0.68803(18) 0.0251(8) Uani 1 1 d . . .
C54 C 0.6389(2) 0.50528(17) 0.6411(2) 0.0357(9) Uani 1 1 d . . .
H54 H 0.6000 0.5182 0.6130 0.043 Uiso 1 1 calc R U .
C55 C 0.7097(2) 0.52356(18) 0.6353(2) 0.0419(10) Uani 1 1 d . . .
H55 H 0.7191 0.5493 0.6036 0.050 Uiso 1 1 calc R U .
C56 C 0.7657(2) 0.50416(17) 0.6754(2) 0.0376(10) Uani 1 1 d . . .
H56 H 0.8141 0.5158 0.6703 0.045 Uiso 1 1 calc R U .
C57 C 0.7526(2) 0.46800(16) 0.7231(2) 0.0375(10) Uani 1 1 d . . .
H57 H 0.7917 0.4554 0.7511 0.045 Uiso 1 1 calc R U .
C58 C 0.6824(2) 0.45005(15) 0.7301(2) 0.0304(8) Uani 1 1 d . . .
H58 H 0.6731 0.4255 0.7633 0.036 Uiso 1 1 calc R U .
C59 C 0.51019(19) 0.46632(15) 0.77657(17) 0.0263(8) Uani 1 1 d . . .
C60 C 0.5193(2) 0.51901(16) 0.7952(2) 0.0338(9) Uani 1 1 d . . .
H60 H 0.5393 0.5436 0.7666 0.041 Uiso 1 1 calc R U .
C61 C 0.4990(2) 0.53495(19) 0.8551(2) 0.0405(11) Uani 1 1 d . . .
H61 H 0.5042 0.5708 0.8674 0.049 Uiso 1 1 calc R U .
C62 C 0.4713(2) 0.49925(19) 0.8972(2) 0.0406(11) Uani 1 1 d . . .
H62 H 0.4575 0.5107 0.9384 0.049 Uiso 1 1 calc R U .
C63 C 0.4636(2) 0.44693(19) 0.8800(2) 0.0393(10) Uani 1 1 d . . .
H63 H 0.4451 0.4224 0.9095 0.047 Uiso 1 1 calc R U .
C64 C 0.4830(2) 0.43017(16) 0.81936(18) 0.0318(9) Uani 1 1 d . . .
H64 H 0.4777 0.3942 0.8073 0.038 Uiso 1 1 calc R U .
C65 C 0.47401(18) 0.47442(14) 0.63489(17) 0.0233(7) Uani 1 1 d . . .
C66 C 0.4401(2) 0.52290(14) 0.64221(19) 0.0282(8) Uani 1 1 d . . .
H66 H 0.4473 0.5419 0.6817 0.034 Uiso 1 1 calc R U .
C67 C 0.3958(2) 0.54332(16) 0.59144(19) 0.0332(9) Uani 1 1 d . . .
H67 H 0.3725 0.5763 0.5963 0.040 Uiso 1 1 calc R U .
C68 C 0.3853(2) 0.51599(16) 0.53382(19) 0.0330(9) Uani 1 1 d . . .
H68 H 0.3549 0.5302 0.4992 0.040 Uiso 1 1 calc R U .
C69 C 0.4194(2) 0.46775(16) 0.52666(19) 0.0352(9) Uani 1 1 d . . .
H69 H 0.4118 0.4488 0.4872 0.042 Uiso 1 1 calc R U .
C70 C 0.4639(2) 0.44710(15) 0.57629(18) 0.0295(8) Uani 1 1 d . . .
H70 H 0.4878 0.4144 0.5708 0.035 Uiso 1 1 calc R U .
C71 C 0.52457(19) 0.37626(14) 0.68863(17) 0.0229(7) Uani 1 1 d . . .
C72 C 0.45478(19) 0.35471(15) 0.69156(19) 0.0291(8) Uani 1 1 d . . .
H72 H 0.4148 0.3769 0.6997 0.035 Uiso 1 1 calc R U .
C73 C 0.4440(2) 0.30115(16) 0.6827(2) 0.0336(9) Uani 1 1 d . . .
H73 H 0.3967 0.2865 0.6850 0.040 Uiso 1 1 calc R U .
C74 C 0.5023(2) 0.26917(15) 0.6704(2) 0.0341(9) Uani 1 1 d . . .
H74 H 0.4949 0.2324 0.6647 0.041 Uiso 1 1 calc R U .
C75 C 0.5712(2) 0.29012(15) 0.6665(2) 0.0327(9) Uani 1 1 d . . .
H75 H 0.6107 0.2678 0.6573 0.039 Uiso 1 1 calc R U .
C76 C 0.58302(19) 0.34364(14) 0.67598(17) 0.0261(8) Uani 1 1 d . . .
H76 H 0.6305 0.3579 0.6738 0.031 Uiso 1 1 calc R U .
C77 C 0.79118(19) 1.04916(14) 0.54766(19) 0.0280(8) Uani 1 1 d . . .
C78 C 0.7793(2) 1.05515(16) 0.6133(2) 0.0336(9) Uani 1 1 d . . .
H78 H 0.7452 1.0333 0.6332 0.040 Uiso 1 1 calc R U .
C79 C 0.8178(2) 1.09354(18) 0.6494(2) 0.0463(12) Uani 1 1 d . . .
H79 H 0.8113 1.0972 0.6943 0.056 Uiso 1 1 calc R U .
C80 C 0.8653(2) 1.12616(18) 0.6199(3) 0.0511(13) Uani 1 1 d . . .
H80 H 0.8903 1.1529 0.6445 0.061 Uiso 1 1 calc R U .
C81 C 0.8774(2) 1.12051(17) 0.5546(3) 0.0470(12) Uani 1 1 d . . .
H81 H 0.9102 1.1434 0.5348 0.056 Uiso 1 1 calc R U .
C82 C 0.8413(2) 1.08118(16) 0.5183(2) 0.0366(9) Uani 1 1 d . . .
H82 H 0.8506 1.0762 0.4741 0.044 Uiso 1 1 calc R U .
C83 C 0.69335(19) 1.02893(14) 0.43047(17) 0.0244(8) Uani 1 1 d . . .
C84 C 0.70127(19) 1.08171(14) 0.41300(17) 0.0247(8) Uani 1 1 d . . .
H84 H 0.7342 1.1038 0.4377 0.030 Uiso 1 1 calc R U .
C85 C 0.6610(2) 1.10151(15) 0.35975(18) 0.0282(8) Uani 1 1 d . . .
H85 H 0.6657 1.1375 0.3484 0.034 Uiso 1 1 calc R U .
C86 C 0.6138(2) 1.06924(15) 0.32268(18) 0.0282(8) Uani 1 1 d . . .
H86 H 0.5867 1.0830 0.2858 0.034 Uiso 1 1 calc R U .
C87 C 0.6063(2) 1.01662(15) 0.33985(18) 0.0287(8) Uani 1 1 d . . .
H87 H 0.5742 0.9944 0.3144 0.034 Uiso 1 1 calc R U .
C88 C 0.64513(19) 0.99662(15) 0.39352(18) 0.0277(8) Uani 1 1 d . . .
H88 H 0.6392 0.9608 0.4054 0.033 Uiso 1 1 calc R U .
C89 C 0.67595(19) 0.96900(15) 0.54757(18) 0.0275(8) Uani 1 1 d . . .
C90 C 0.6057(2) 0.99033(19) 0.5477(2) 0.0412(10) Uani 1 1 d . . .
H90 H 0.5940 1.0218 0.5244 0.049 Uiso 1 1 calc R U .
C91 C 0.5535(2) 0.9653(2) 0.5818(2) 0.0535(13) Uani 1 1 d . . .
H91 H 0.5056 0.9794 0.5815 0.064 Uiso 1 1 calc R U .
C92 C 0.5704(2) 0.9203(2) 0.6162(2) 0.0461(11) Uani 1 1 d . . .
H92 H 0.5338 0.9031 0.6388 0.055 Uiso 1 1 calc R U .
C93 C 0.6404(2) 0.89956(17) 0.61836(19) 0.0372(9) Uani 1 1 d . . .
H93 H 0.6521 0.8690 0.6434 0.045 Uiso 1 1 calc R U .
C94 C 0.6932(2) 0.92363(15) 0.58382(18) 0.0301(8) Uani 1 1 d . . .
H94 H 0.7410 0.9094 0.5847 0.036 Uiso 1 1 calc R U .
C95 C 0.80486(19) 0.95101(14) 0.47559(18) 0.0257(8) Uani 1 1 d . . .
C96 C 0.7950(2) 0.92600(15) 0.41542(18) 0.0286(8) Uani 1 1 d . . .
H96 H 0.7572 0.9372 0.3851 0.034 Uiso 1 1 calc R U .
C97 C 0.8403(2) 0.88498(15) 0.4000(2) 0.0314(9) Uani 1 1 d . . .
H97 H 0.8335 0.8680 0.3590 0.038 Uiso 1 1 calc R U .
C98 C 0.8955(2) 0.86861(15) 0.4443(2) 0.0353(9) Uani 1 1 d . . .
H98 H 0.9262 0.8402 0.4340 0.042 Uiso 1 1 calc R U .
C99 C 0.9059(2) 0.89385(15) 0.5040(2) 0.0327(9) Uani 1 1 d . . .
H99 H 0.9440 0.8828 0.5341 0.039 Uiso 1 1 calc R U .
C100 C 0.8609(2) 0.93505(15) 0.51957(19) 0.0282(8) Uani 1 1 d . . .
H100 H 0.8683 0.9523 0.5602 0.034 Uiso 1 1 calc R U .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 178.37(13) . .
O2 U1 O3 89.34(12) . .
O1 U1 O3 90.22(13) . .
O2 U1 O6 94.71(11) . 4_675
O1 U1 O6 84.98(12) . 4_675
O3 U1 O6 152.63(11) . 4_675
O2 U1 O19 87.19(11) . .
O1 U1 O19 91.19(12) . .
O3 U1 O19 76.79(10) . .
O6 U1 O19 76.40(10) 4_675 .
O2 U1 O20 85.81(11) . .
O1 U1 O20 95.62(12) . .
O3 U1 O20 134.65(10) . .
O6 U1 O20 72.70(11) 4_675 .
O19 U1 O20 147.58(10) . .
O2 U1 O21 94.47(11) . .
O1 U1 O21 86.84(11) . .
O3 U1 O21 68.97(9) . .
O6 U1 O21 137.30(10) 4_675 .
O19 U1 O21 145.68(9) . .
O20 U1 O21 66.53(9) . .
O4 S1 O5 115.26(19) . .
O4 S1 O3 111.18(19) . .
O5 S1 O3 109.83(17) . .
O4 S1 C1 107.92(17) . .
O5 S1 C1 107.75(17) . .
O3 S1 C1 104.23(17) . .
O7 S2 O8 109.6(3) . .
O7 S2 O6 115.8(2) . .
O8 S2 O6 109.0(2) . .
O7 S2 C10 108.63(19) . .
O8 S2 C10 107.1(2) . .
O6 S2 C10 106.26(17) . .
O9 S3 O10 112.6(2) . .
O9 S3 O11 112.44(18) . .
O10 S3 O11 111.45(18) . .
O9 S3 C17 106.97(18) . .
O10 S3 C17 106.69(18) . .
O11 S3 C17 106.21(17) . .
O14 S4 O13 112.69(18) . .
O14 S4 O12 112.79(18) . .
O13 S4 O12 111.98(18) . .
O14 S4 C24 106.73(18) . .
O13 S4 C24 106.37(17) . .
O12 S4 C24 105.67(17) . .
C41 P1 C47 110.40(18) . .
C41 P1 C35 108.7(3) . .
C47 P1 C35 106.5(2) . .
C41 P1 C29 108.24(16) . .
C47 P1 C29 113.4(2) . .
C35 P1 C29 109.5(2) . .
C71 P2 C65 106.03(16) . .
C71 P2 C53 112.74(17) . .
C65 P2 C53 109.45(17) . .
C71 P2 C59 110.33(17) . .
C65 P2 C59 111.48(17) . .
C53 P2 C59 106.88(17) . .
C89 P3 C77 110.02(18) . .
C89 P3 C83 107.57(17) . .
C77 P3 C83 111.40(17) . .
C89 P3 C95 108.48(17) . .
C77 P3 C95 108.75(17) . .
C83 P3 C95 110.59(17) . .
S1 O3 U1 156.58(19) . .
S2 O6 U1 159.29(18) . 4_576
C13 O16 H16 111.5 . .
C20 O17 H17 110.7 . .
C27 O18 H18A 110.0 . .
C27 O18 H18B 111.3 . .
H18A O18 H18B 98.3 . .
U1 O19 H19A 123.4 . .
U1 O19 H19B 139.9 . .
H19A O19 H19B 96.7 . .
U1 O20 H20A 110.9 . .
U1 O20 H20B 108.8 . .
H20A O20 H20B 126.6 . .
U1 O21 H21A 128.8 . .
U1 O21 H21B 120.1 . .
H21A O21 H21B 104.2 . .
H22A O22 H22B 96.2 . .
H23A O23 H23B 104.7 . .
H24A O24 H24B 94.0 . .
H25A O25 H25B 105.6 . .
H26A O26 H26B 110.3 . .
H27A O27 H27B 102.0 . .
H28A O28 H28B 101.2 . .
H29A O29 H29B 96.4 . .
H30A O30 H30B 92.5 . .
C2 C1 C6 120.8(3) . .
C2 C1 S1 121.0(3) . .
C6 C1 S1 118.1(3) . .
C1 C2 C3 120.2(3) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C2 C3 C4 119.4(3) . .
C2 C3 C7 120.6(3) . .
C4 C3 C7 119.9(3) . .
O15 C4 C3 121.7(3) . .
O15 C4 C5 118.2(3) . .
C3 C4 C5 120.1(3) . .
C6 C5 C4 119.4(3) . .
C6 C5 C28 120.9(3) . .
C4 C5 C28 119.6(3) . .
C5 C6 C1 120.0(3) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C8 C7 C3 114.2(3) . .
C8 C7 H7A 108.7 . .
C3 C7 H7A 108.7 . .
C8 C7 H7B 108.7 . .
C3 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C9 C8 C13 119.1(3) . .
C9 C8 C7 119.7(3) . .
C13 C8 C7 121.2(3) . .
C8 C9 C10 120.5(4) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 120.3(4) . .
C11 C10 S2 118.2(3) . .
C9 C10 S2 121.5(3) . .
C12 C11 C10 120.5(4) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 119.4(3) . .
C11 C12 C14 119.5(3) . .
C13 C12 C14 121.1(3) . .
O16 C13 C8 121.1(3) . .
O16 C13 C12 118.7(3) . .
C8 C13 C12 120.2(3) . .
C15 C14 C12 112.0(3) . .
C15 C14 H14A 109.2 . .
C12 C14 H14A 109.2 . .
C15 C14 H14B 109.2 . .
C12 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C16 C15 C20 118.6(4) . .
C16 C15 C14 120.5(4) . .
C20 C15 C14 120.9(3) . .
C15 C16 C17 120.9(4) . .
C15 C16 H16A 119.5 . .
C17 C16 H16A 119.5 . .
C18 C17 C16 120.3(4) . .
C18 C17 S3 120.9(3) . .
C16 C17 S3 118.8(3) . .
C17 C18 C19 120.5(4) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C20 119.0(4) . .
C18 C19 C21 120.8(4) . .
C20 C19 C21 120.1(3) . .
O17 C20 C19 118.5(3) . .
O17 C20 C15 120.7(4) . .
C19 C20 C15 120.8(3) . .
C19 C21 C22 111.1(3) . .
C19 C21 H21C 109.4 . .
C22 C21 H21C 109.4 . .
C19 C21 H21D 109.4 . .
C22 C21 H21D 109.4 . .
H21C C21 H21D 108.0 . .
C23 C22 C27 118.5(3) . .
C23 C22 C21 119.6(3) . .
C27 C22 C21 121.8(3) . .
C22 C23 C24 121.0(3) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C25 C24 C23 119.9(3) . .
C25 C24 S4 121.5(3) . .
C23 C24 S4 118.6(3) . .
C24 C25 C26 120.4(3) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C27 119.1(3) . .
C25 C26 C28 118.7(3) . .
C27 C26 C28 122.2(3) . .
O18 C27 C26 119.5(3) . .
O18 C27 C22 119.3(3) . .
C26 C27 C22 121.1(3) . .
C5 C28 C26 110.8(3) . .
C5 C28 H28C 109.5 . .
C26 C28 H28C 109.5 . .
C5 C28 H28D 109.5 . .
C26 C28 H28D 109.5 . .
H28C C28 H28D 108.1 . .
C30 C29 C34 119.1(3) . .
C30 C29 P1 119.9(3) . .
C34 C29 P1 120.8(3) . .
C31 C30 C29 119.9(4) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C30 120.7(4) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C31 C32 C33 119.9(4) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 120.3(4) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C29 120.1(4) . .
C33 C34 H34 120.0 . .
C29 C34 H34 120.0 . .
C36 C35 C40 118.2(5) . .
C36 C35 P1 119.8(5) . .
C40 C35 P1 122.0(4) . .
C35 C36 C37 115.9(6) . .
C35 C36 H36 122.0 . .
C37 C36 H36 122.0 . .
C38 C37 C36 119.4(7) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
C39 C38 C37 125.2(7) . .
C39 C38 H38 117.4 . .
C37 C38 H38 117.4 . .
C38 C39 C40 114.3(7) . .
C38 C39 H39 122.9 . .
C40 C39 H39 122.9 . .
C39 C40 C35 126.9(6) . .
C39 C40 H40 116.5 . .
C35 C40 H40 116.5 . .
C46 C41 C42 120.5(4) . .
C46 C41 P1 121.6(3) . .
C42 C41 P1 118.0(3) . .
C43 C42 C41 119.4(4) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C44 120.3(4) . .
C42 C43 H43 119.8 . .
C44 C43 H43 119.8 . .
C43 C44 C45 120.0(4) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 120.5(4) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C41 119.4(4) . .
C45 C46 H46 120.3 . .
C41 C46 H46 120.3 . .
C52 C47 C48 118.7(4) . .
C52 C47 P1 123.1(3) . .
C48 C47 P1 118.1(4) . .
C49 C48 C47 121.0(6) . .
C49 C48 H48 119.5 . .
C47 C48 H48 119.5 . .
C50 C49 C48 120.2(6) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C49 C50 C51 121.1(5) . .
C49 C50 H50 119.5 . .
C51 C50 H50 119.5 . .
C50 C51 C52 118.9(6) . .
C50 C51 H51 120.5 . .
C52 C51 H51 120.5 . .
C47 C52 C51 120.1(5) . .
C47 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C54 C53 C58 120.1(3) . .
C54 C53 P2 119.9(3) . .
C58 C53 P2 119.9(3) . .
C53 C54 C55 119.8(4) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C56 C55 C54 119.8(4) . .
C56 C55 H55 120.1 . .
C54 C55 H55 120.1 . .
C55 C56 C57 120.8(4) . .
C55 C56 H56 119.6 . .
C57 C56 H56 119.6 . .
C56 C57 C58 120.0(4) . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C57 C58 C53 119.4(4) . .
C57 C58 H58 120.3 . .
C53 C58 H58 120.3 . .
C64 C59 C60 119.9(4) . .
C64 C59 P2 120.6(3) . .
C60 C59 P2 119.5(3) . .
C61 C60 C59 119.6(4) . .
C61 C60 H60 120.2 . .
C59 C60 H60 120.2 . .
C60 C61 C62 120.5(4) . .
C60 C61 H61 119.7 . .
C62 C61 H61 119.7 . .
C61 C62 C63 120.4(4) . .
C61 C62 H62 119.8 . .
C63 C62 H62 119.8 . .
C62 C63 C64 119.9(4) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C59 C64 C63 119.6(4) . .
C59 C64 H64 120.2 . .
C63 C64 H64 120.2 . .
C66 C65 C70 119.9(3) . .
C66 C65 P2 122.4(3) . .
C70 C65 P2 117.7(3) . .
C67 C66 C65 119.6(4) . .
C67 C66 H66 120.2 . .
C65 C66 H66 120.2 . .
C68 C67 C66 120.4(4) . .
C68 C67 H67 119.8 . .
C66 C67 H67 119.8 . .
C67 C68 C69 119.8(4) . .
C67 C68 H68 120.1 . .
C69 C68 H68 120.1 . .
C70 C69 C68 120.6(4) . .
C70 C69 H69 119.7 . .
C68 C69 H69 119.7 . .
C69 C70 C65 119.7(4) . .
C69 C70 H70 120.1 . .
C65 C70 H70 120.1 . .
C76 C71 C72 119.7(3) . .
C76 C71 P2 122.5(3) . .
C72 C71 P2 117.8(3) . .
C73 C72 C71 120.1(3) . .
C73 C72 H72 119.9 . .
C71 C72 H72 119.9 . .
C74 C73 C72 119.7(4) . .
C74 C73 H73 120.1 . .
C72 C73 H73 120.1 . .
C75 C74 C73 120.7(4) . .
C75 C74 H74 119.7 . .
C73 C74 H74 119.7 . .
C74 C75 C76 120.3(4) . .
C74 C75 H75 119.8 . .
C76 C75 H75 119.8 . .
C75 C76 C71 119.5(3) . .
C75 C76 H76 120.3 . .
C71 C76 H76 120.3 . .
C82 C77 C78 120.5(4) . .
C82 C77 P3 119.4(3) . .
C78 C77 P3 120.1(3) . .
C79 C78 C77 119.3(4) . .
C79 C78 H78 120.4 . .
C77 C78 H78 120.4 . .
C80 C79 C78 120.1(5) . .
C80 C79 H79 119.9 . .
C78 C79 H79 119.9 . .
C79 C80 C81 120.9(4) . .
C79 C80 H80 119.5 . .
C81 C80 H80 119.5 . .
C80 C81 C82 119.8(4) . .
C80 C81 H81 120.1 . .
C82 C81 H81 120.1 . .
C81 C82 C77 119.3(4) . .
C81 C82 H82 120.4 . .
C77 C82 H82 120.4 . .
C84 C83 C88 119.6(3) . .
C84 C83 P3 122.8(3) . .
C88 C83 P3 117.6(3) . .
C85 C84 C83 119.7(3) . .
C85 C84 H84 120.1 . .
C83 C84 H84 120.1 . .
C84 C85 C86 120.6(3) . .
C84 C85 H85 119.7 . .
C86 C85 H85 119.7 . .
C85 C86 C87 119.7(4) . .
C85 C86 H86 120.2 . .
C87 C86 H86 120.2 . .
C88 C87 C86 120.3(3) . .
C88 C87 H87 119.8 . .
C86 C87 H87 119.8 . .
C87 C88 C83 120.1(3) . .
C87 C88 H88 120.0 . .
C83 C88 H88 120.0 . .
C94 C89 C90 119.6(4) . .
C94 C89 P3 121.4(3) . .
C90 C89 P3 119.0(3) . .
C91 C90 C89 119.6(4) . .
C91 C90 H90 120.2 . .
C89 C90 H90 120.2 . .
C92 C91 C90 120.4(4) . .
C92 C91 H91 119.8 . .
C90 C91 H91 119.8 . .
C91 C92 C93 120.7(4) . .
C91 C92 H92 119.6 . .
C93 C92 H92 119.6 . .
C94 C93 C92 119.7(4) . .
C94 C93 H93 120.2 . .
C92 C93 H93 120.2 . .
C93 C94 C89 119.9(4) . .
C93 C94 H94 120.1 . .
C89 C94 H94 120.1 . .
C100 C95 C96 119.8(3) . .
C100 C95 P3 118.9(3) . .
C96 C95 P3 121.1(3) . .
C97 C96 C95 120.2(4) . .
C97 C96 H96 119.9 . .
C95 C96 H96 119.9 . .
C96 C97 C98 119.9(4) . .
C96 C97 H97 120.1 . .
C98 C97 H97 120.1 . .
C97 C98 C99 120.0(4) . .
C97 C98 H98 120.0 . .
C99 C98 H98 120.0 . .
C100 C99 C98 120.2(4) . .
C100 C99 H99 119.9 . .
C98 C99 H99 119.9 . .
C99 C100 C95 119.8(4) . .
C99 C100 H100 120.1 . .
C95 C100 H100 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.754(2) .
U1 O1 1.764(3) .
U1 O3 2.335(3) .
U1 O6 2.360(3) 4_675
U1 O19 2.401(3) .
U1 O20 2.454(3) .
U1 O21 2.470(2) .
S1 O4 1.442(3) .
S1 O5 1.446(3) .
S1 O3 1.485(3) .
S1 C1 1.756(4) .
S2 O7 1.424(3) .
S2 O8 1.453(4) .
S2 O6 1.457(3) .
S2 C10 1.756(4) .
S3 O9 1.456(3) .
S3 O10 1.456(3) .
S3 O11 1.461(3) .
S3 C17 1.766(4) .
S4 O14 1.451(3) .
S4 O13 1.460(3) .
S4 O12 1.466(3) .
S4 C24 1.758(4) .
P1 C41 1.785(4) .
P1 C47 1.791(4) .
P1 C35 1.798(5) .
P1 C29 1.803(4) .
P2 C71 1.789(4) .
P2 C65 1.793(4) .
P2 C53 1.798(4) .
P2 C59 1.799(4) .
P3 C89 1.792(4) .
P3 C77 1.796(4) .
P3 C83 1.797(4) .
P3 C95 1.801(4) .
O6 U1 2.360(3) 4_576
O15 C4 1.344(4) .
O16 C13 1.348(4) .
O16 H16 0.8593 .
O17 C20 1.354(5) .
O17 H17 0.8880 .
O18 C27 1.369(4) .
O18 H18A 0.8597 .
O18 H18B 0.9161 .
O19 H19A 0.8887 .
O19 H19B 0.9548 .
O20 H20A 0.9705 .
O20 H20B 0.8653 .
O21 H21A 0.7432 .
O21 H21B 0.8936 .
O22 H22A 0.9869 .
O22 H22B 0.9495 .
O23 H23A 0.9140 .
O23 H23B 0.9362 .
O24 H24A 0.9111 .
O24 H24B 0.8109 .
O25 H25A 0.8587 .
O25 H25B 0.7516 .
O26 H26A 0.9479 .
O26 H26B 0.9426 .
O27 H27A 0.9296 .
O27 H27B 0.9302 .
O28 H28A 0.9083 .
O28 H28B 0.9437 .
O29 H29A 0.8318 .
O29 H29B 0.9042 .
O30 H30A 0.9290 .
O30 H30B 0.9149 .
C1 C2 1.384(5) .
C1 C6 1.393(5) .
C2 C3 1.390(5) .
C2 H2 0.9500 .
C3 C4 1.401(5) .
C3 C7 1.524(5) .
C4 C5 1.415(5) .
C5 C6 1.382(5) .
C5 C28 1.519(5) .
C6 H6 0.9500 .
C7 C8 1.520(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.383(5) .
C8 C13 1.407(5) .
C9 C10 1.388(5) .
C9 H9 0.9500 .
C10 C11 1.386(5) .
C11 C12 1.379(5) .
C11 H11 0.9500 .
C12 C13 1.407(5) .
C12 C14 1.521(5) .
C14 C15 1.509(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.384(5) .
C15 C20 1.414(5) .
C16 C17 1.388(6) .
C16 H16A 0.9500 .
C17 C18 1.385(6) .
C18 C19 1.393(5) .
C18 H18 0.9500 .
C19 C20 1.399(6) .
C19 C21 1.512(5) .
C21 C22 1.522(5) .
C21 H21C 0.9900 .
C21 H21D 0.9900 .
C22 C23 1.388(5) .
C22 C27 1.400(5) .
C23 C24 1.392(5) .
C23 H23 0.9500 .
C24 C25 1.388(5) .
C25 C26 1.390(5) .
C25 H25 0.9500 .
C26 C27 1.399(5) .
C26 C28 1.522(5) .
C28 H28C 0.9900 .
C28 H28D 0.9900 .
C29 C30 1.394(5) .
C29 C34 1.399(5) .
C30 C31 1.385(5) .
C30 H30 0.9500 .
C31 C32 1.376(6) .
C31 H31 0.9500 .
C32 C33 1.384(6) .
C32 H32 0.9500 .
C33 C34 1.383(5) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.375(8) .
C35 C40 1.381(9) .
C36 C37 1.474(7) .
C36 H36 0.9500 .
C37 C38 1.363(7) .
C37 H37 0.9500 .
C38 C39 1.322(7) .
C38 H38 0.9500 .
C39 C40 1.369(8) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C46 1.392(5) .
C41 C42 1.403(5) .
C42 C43 1.381(6) .
C42 H42 0.9500 .
C43 C44 1.390(6) .
C43 H43 0.9500 .
C44 C45 1.391(6) .
C44 H44 0.9500 .
C45 C46 1.384(5) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C52 1.393(7) .
C47 C48 1.399(7) .
C48 C49 1.369(8) .
C48 H48 0.9500 .
C49 C50 1.357(9) .
C49 H49 0.9500 .
C50 C51 1.395(9) .
C50 H50 0.9500 .
C51 C52 1.401(6) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.383(5) .
C53 C58 1.397(5) .
C54 C55 1.395(6) .
C54 H54 0.9500 .
C55 C56 1.372(6) .
C55 H55 0.9500 .
C56 C57 1.381(6) .
C56 H56 0.9500 .
C57 C58 1.386(5) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C64 1.390(5) .
C59 C60 1.400(5) .
C60 C61 1.378(6) .
C60 H60 0.9500 .
C61 C62 1.378(6) .
C61 H61 0.9500 .
C62 C63 1.381(6) .
C62 H62 0.9500 .
C63 C64 1.392(6) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.393(5) .
C65 C70 1.398(5) .
C66 C67 1.388(5) .
C66 H66 0.9500 .
C67 C68 1.382(6) .
C67 H67 0.9500 .
C68 C69 1.388(6) .
C68 H68 0.9500 .
C69 C70 1.376(5) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C76 1.396(5) .
C71 C72 1.400(5) .
C72 C73 1.386(5) .
C72 H72 0.9500 .
C73 C74 1.382(6) .
C73 H73 0.9500 .
C74 C75 1.382(6) .
C74 H74 0.9500 .
C75 C76 1.389(5) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C82 1.397(6) .
C77 C78 1.398(6) .
C78 C79 1.393(6) .
C78 H78 0.9500 .
C79 C80 1.375(7) .
C79 H79 0.9500 .
C80 C81 1.389(7) .
C80 H80 0.9500 .
C81 C82 1.392(6) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C84 1.399(5) .
C83 C88 1.399(5) .
C84 C85 1.381(5) .
C84 H84 0.9500 .
C85 C86 1.389(5) .
C85 H85 0.9500 .
C86 C87 1.392(5) .
C86 H86 0.9500 .
C87 C88 1.378(5) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C94 1.400(5) .
C89 C90 1.402(5) .
C90 C91 1.382(6) .
C90 H90 0.9500 .
C91 C92 1.372(7) .
C91 H91 0.9500 .
C92 C93 1.390(6) .
C92 H92 0.9500 .
C93 C94 1.383(5) .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 C100 1.390(5) .
C95 C96 1.398(5) .
C96 C97 1.384(5) .
C96 H96 0.9500 .
C97 C98 1.387(6) .
C97 H97 0.9500 .
C98 C99 1.393(6) .
C98 H98 0.9500 .
C99 C100 1.385(5) .
C99 H99 0.9500 .
C100 H100 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16 H16 O15 0.86 1.79 2.487(4) 136.6 .
O17 H17 O16 0.89 1.68 2.565(4) 171.7 .
O18 H18A O15 0.86 1.90 2.693(4) 152.8 .
O18 H18B O17 0.92 1.92 2.791(4) 159.2 .
O19 H19A O29 0.89 1.83 2.686(4) 160.2 .
O19 H19B O30 0.95 1.74 2.686(4) 172.4 .
O20 H20A O10 0.97 1.79 2.732(5) 163.6 1_655
O20 H20B O24 0.87 1.92 2.640(4) 140.0 4_675
O21 H21A O11 0.74 2.01 2.742(4) 168.7 1_655
O21 H21B O23 0.89 1.78 2.664(4) 168.6 .
O22 H22A O4 0.99 1.98 2.823(4) 142.1 .
O22 H22B O14 0.95 2.07 2.881(4) 142.0 .
O23 H23A O5 0.91 1.90 2.784(4) 163.3 .
O23 H23B O12 0.94 1.87 2.802(4) 170.4 4_676
O24 H24A O7 0.91 1.85 2.667(6) 147.4 .
O24 H24B O28 0.81 2.11 2.906(6) 166.0 4_676
O25 H25A O8 0.86 1.95 2.750(6) 155.3 .
O25 H25B O9 0.75 2.05 2.785(5) 164.6 .
O26 H26A O10 0.95 2.23 3.093(4) 150.9 .
O26 H26B O13 0.94 1.96 2.839(4) 154.1 .
O27 H27A O11 0.93 2.03 2.905(4) 155.8 .
O27 H27B O14 0.93 2.03 2.935(4) 164.7 4_576
O28 H28A O12 0.91 2.07 2.922(5) 155.5 .
O28 H28B O26 0.94 1.86 2.797(4) 171.8 .
O29 H29A O22 0.83 1.96 2.784(4) 169.0 .
O29 H29B O27 0.90 1.87 2.773(4) 172.1 4_675
O30 H30A O25 0.93 1.81 2.705(5) 159.6 4_675
O30 H30B O27 0.91 2.24 3.097(4) 155.5 4_675
C18 H18 O24 0.95 2.57 3.407(6) 146.7 4_575
C30 H30 O5 0.95 2.59 3.364(5) 139.2 .
C34 H34 O18 0.95 2.49 3.181(5) 129.6 2_645
C46 H46 O30 0.95 2.56 3.421(5) 150.9 2_645
C58 H58 O26 0.95 2.55 3.356(5) 142.8 3_666
C64 H64 O13 0.95 2.60 3.213(5) 122.3 3_666
C70 H70 O8 0.95 2.64 3.411(5) 138.9 3_666
C88 H88 O15 0.95 2.38 3.116(4) 134.4 .
