#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:26:13 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049656.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_7049656
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            'C76 H88 O32 P2 S4 U'
_chemical_formula_weight         1941.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                105.108(4)
_cell_angle_beta                 100.002(3)
_cell_angle_gamma                96.077(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7110(9)
_cell_length_b                   13.9471(6)
_cell_length_c                   22.3786(16)
_cell_measurement_reflns_used    199629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.09
_cell_volume                     4017.0(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
'1 φ and 14 ω scans with 2° steps (746 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  0.0503
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            199629
_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         25.682
_diffrn_reflns_theta_min         2.093
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         15250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0387
_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)+(0.0371P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11972
_reflns_number_total             15250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01024f1.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7049652--7049661.cif.'
_cod_database_code               7049656
_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, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 0.95413(2) 0.25133(2) 0.80717(2) 0.02465(6) Uani 1 1 d . . .
S1 S 0.80606(8) 0.44701(7) 0.77158(5) 0.0259(2) Uani 1 1 d . . .
S2 S 0.97953(8) 0.99519(8) 0.82010(5) 0.0266(2) Uani 1 1 d . . .
S3 S 0.44984(8) 0.97965(8) 0.81052(5) 0.0276(2) Uani 1 1 d . . .
S4 S 0.30873(8) 0.47049(8) 0.82056(5) 0.0290(3) Uani 1 1 d . . .
P1 P 0.54222(9) 0.61533(9) 0.63812(5) 0.0316(3) Uani 1 1 d . . .
P2 P 1.00635(9) 0.85342(8) 0.57741(6) 0.0307(3) Uani 1 1 d . . .
O1 O 0.9809(2) 0.32835(19) 0.88608(13) 0.0294(7) Uani 1 1 d . . .
O2 O 0.9236(2) 0.17383(19) 0.72859(13) 0.0250(7) Uani 1 1 d . . .
O3 O 0.8321(2) 0.34860(19) 0.77723(13) 0.0277(7) Uani 1 1 d . . .
O4 O 0.8814(2) 0.4973(2) 0.74642(14) 0.0295(7) Uani 1 1 d . . .
O5 O 0.7045(2) 0.4332(2) 0.73578(14) 0.0305(7) Uani 1 1 d . . .
O6 O 0.9962(2) 1.10692(19) 0.83860(13) 0.0267(7) Uani 1 1 d . . .
O7 O 0.8955(2) 0.9520(2) 0.76726(13) 0.0325(7) Uani 1 1 d . . .
O8 O 1.0709(2) 0.9560(2) 0.80968(14) 0.0322(7) Uani 1 1 d . . .
O9 O 0.3613(2) 0.9032(2) 0.78439(15) 0.0366(8) Uani 1 1 d . . .
O10 O 0.4238(2) 1.0808(2) 0.83122(14) 0.0317(7) Uani 1 1 d . . .
O11 O 0.5194(2) 0.9772(2) 0.76826(14) 0.0372(8) Uani 1 1 d . . .
O12 O 0.2787(2) 0.5376(2) 0.78312(15) 0.0380(8) Uani 1 1 d . . .
O13 O 0.2254(2) 0.4396(2) 0.84921(14) 0.0356(8) Uani 1 1 d . . .
O14 O 0.3482(2) 0.3846(2) 0.78732(14) 0.0352(8) Uani 1 1 d . . .
O15 O 0.8123(2) 0.6891(2) 1.03141(13) 0.0279(7) Uani 1 1 d . . .
H15 H 0.8583 0.7432 1.0353 0.033 Uiso 1 1 d R U .
O16 O 0.8441(2) 0.8816(2) 1.03094(13) 0.0272(7) Uani 1 1 d . . .
H16 H 0.7945 0.9088 1.0424 0.033 Uiso 1 1 d R U .
O17 O 0.6603(2) 0.9184(2) 1.04707(13) 0.0293(7) Uani 1 1 d . . .
H17 H 0.6459 0.8591 1.0490 0.035 Uiso 1 1 d R U .
O18 O 0.6222(2) 0.7180(2) 1.03720(13) 0.0289(7) Uani 1 1 d . . .
H18 H 0.6795 0.7040 1.0380 0.035 Uiso 1 1 d R U .
O19 O 0.8063(2) 0.1847(2) 0.83024(15) 0.0340(8) Uani 1 1 d . . .
H19A H 0.7644 0.1328 0.8088 0.041 Uiso 1 1 d R U .
H19B H 0.7698 0.2070 0.8590 0.041 Uiso 1 1 d R U .
O20 O 1.1304(2) 0.2512(2) 0.81307(13) 0.0288(7) Uani 1 1 d . . .
H20A H 1.1794 0.3071 0.8285 0.035 Uiso 1 1 d R U .
H20B H 1.1634 0.2128 0.8262 0.035 Uiso 1 1 d R U .
O21 O 1.0351(2) 0.3927(2) 0.77491(14) 0.0318(7) Uani 1 1 d . . .
H21A H 0.9941 0.4388 0.7707 0.038 Uiso 1 1 d R U .
H21B H 1.1026 0.4338 0.7895 0.038 Uiso 1 1 d R U .
O22 O 0.5292(3) 0.3282(2) 0.76098(15) 0.0445(9) Uani 1 1 d . . .
H22A H 0.5773 0.3767 0.7517 0.053 Uiso 1 1 d R U .
H22B H 0.4898 0.3667 0.7614 0.053 Uiso 1 1 d R U .
O23 O 0.7078(3) 0.0140(3) 0.75510(16) 0.0492(9) Uani 1 1 d . . .
H23A H 0.7625 -0.0243 0.7632 0.059 Uiso 1 1 d R U .
H23B H 0.6399 -0.0205 0.7505 0.059 Uiso 1 1 d R U .
O24 O 1.2303(2) 0.1173(2) 0.84381(14) 0.0324(7) Uani 1 1 d . . .
H24A H 1.1875 0.0505 0.8292 0.039 Uiso 1 1 d R U .
H24B H 1.2968 0.1092 0.8378 0.039 Uiso 1 1 d R U .
O25 O 1.2020(3) 0.8311(3) 0.83589(17) 0.0518(10) Uani 1 1 d . . .
H25A H 1.2542 0.8440 0.8130 0.062 Uiso 1 1 d R U .
H25B H 1.1779 0.7638 0.8127 0.062 Uiso 1 1 d R U .
O26 O 0.5611(3) 1.2596(2) 0.86748(17) 0.0496(10) Uani 1 1 d . . .
H26A H 0.5088 1.2024 0.8588 0.060 Uiso 1 1 d R U .
H26B H 0.5582 1.2866 0.8345 0.060 Uiso 1 1 d R U .
O27 O 0.1566(3) 0.5929(3) 0.9574(2) 0.0681(12) Uani 1 1 d . . .
H27A H 0.1432 0.6428 0.9436 0.082 Uiso 1 1 d R U .
H27B H 0.1068 0.5575 0.9718 0.082 Uiso 1 1 d R U .
O28 O 0.7440(3) 0.2554(2) 0.93449(17) 0.0488(9) Uani 1 1 d . . .
O29 O 0.1271(3) 0.6455(3) 0.84407(17) 0.0597(11) Uani 1 1 d . . .
O30 O 0.6571(4) 0.2150(4) 0.6364(3) 0.122(2) Uani 1 1 d . . .
O31 O 0.5139(4) 1.1248(3) 0.6889(2) 0.0991(17) Uani 1 1 d . . .
O32 O 1.0000 0.5000 1.0000 0.100(2) Uani 1 2 d S . P
O33 O 0.3255(5) 0.7008(4) 0.7234(3) 0.0427(18) Uani 0.5 1 d . . P
C1 C 0.8098(3) 0.5209(3) 0.8491(2) 0.0250(10) Uani 1 1 d . . .
C2 C 0.8823(3) 0.6058(3) 0.8771(2) 0.0265(10) Uani 1 1 d . . .
H2 H 0.9301 0.6241 0.8544 0.032 Uiso 1 1 calc R U .
C3 C 0.8850(3) 0.6647(3) 0.9388(2) 0.0238(9) Uani 1 1 d . . .
C4 C 0.8127(3) 0.6345(3) 0.97029(19) 0.0241(9) Uani 1 1 d . . .
C5 C 0.7394(3) 0.5491(3) 0.9424(2) 0.0237(9) Uani 1 1 d . . .
C6 C 0.7401(3) 0.4922(3) 0.8816(2) 0.0265(10) Uani 1 1 d . . .
H6 H 0.6922 0.4329 0.8620 0.032 Uiso 1 1 calc R U .
C7 C 0.9659(3) 0.7567(3) 0.9678(2) 0.0248(10) Uani 1 1 d . . .
H7A H 0.9792 0.7712 1.0145 0.030 Uiso 1 1 calc R U .
H7B H 1.0286 0.7413 0.9539 0.030 Uiso 1 1 calc R U .
C8 C 0.9386(3) 0.8497(3) 0.95036(19) 0.0230(9) Uani 1 1 d . . .
C9 C 0.9736(3) 0.8791(3) 0.90186(18) 0.0215(9) Uani 1 1 d . . .
H9 H 1.0169 0.8414 0.8799 0.026 Uiso 1 1 calc R U .
C10 C 0.9457(3) 0.9623(3) 0.88569(19) 0.0236(9) Uani 1 1 d . . .
C11 C 0.8806(3) 1.0172(3) 0.91574(19) 0.0233(9) Uani 1 1 d . . .
H11 H 0.8606 1.0733 0.9030 0.028 Uiso 1 1 calc R U .
C12 C 0.8445(3) 0.9904(3) 0.96426(18) 0.0210(9) Uani 1 1 d . . .
C13 C 0.8752(3) 0.9080(3) 0.98167(18) 0.0216(9) Uani 1 1 d . . .
C14 C 0.7676(3) 1.0468(3) 0.99387(19) 0.0216(9) Uani 1 1 d . . .
H14A H 0.7746 1.1154 0.9888 0.026 Uiso 1 1 calc R U .
H14B H 0.7804 1.0530 1.0397 0.026 Uiso 1 1 calc R U .
C15 C 0.6610(3) 0.9920(3) 0.96296(19) 0.0238(9) Uani 1 1 d . . .
C16 C 0.6112(3) 1.0041(3) 0.9066(2) 0.0255(10) Uani 1 1 d . . .
H16A H 0.6439 1.0467 0.8867 0.031 Uiso 1 1 calc R U .
C17 C 0.5142(3) 0.9547(3) 0.8790(2) 0.0252(10) Uani 1 1 d . . .
C18 C 0.4659(3) 0.8921(3) 0.9076(2) 0.0245(10) Uani 1 1 d . . .
H18A H 0.3993 0.8590 0.8884 0.029 Uiso 1 1 calc R U .
C19 C 0.5133(3) 0.8770(3) 0.9637(2) 0.0242(10) Uani 1 1 d . . .
C20 C 0.6112(3) 0.9279(3) 0.99064(19) 0.0233(9) Uani 1 1 d . . .
C21 C 0.4588(3) 0.8090(3) 0.9942(2) 0.0245(10) Uani 1 1 d . . .
H21C H 0.3870 0.8165 0.9880 0.029 Uiso 1 1 calc R U .
H21D H 0.4871 0.8294 1.0403 0.029 Uiso 1 1 calc R U .
C22 C 0.4681(3) 0.6989(3) 0.96583(19) 0.0236(9) Uani 1 1 d . . .
C23 C 0.3944(3) 0.6397(3) 0.91447(19) 0.0245(10) Uani 1 1 d . . .
H23 H 0.3373 0.6666 0.8996 0.029 Uiso 1 1 calc R U .
C24 C 0.4047(3) 0.5417(3) 0.8851(2) 0.0244(10) Uani 1 1 d . . .
C25 C 0.4875(3) 0.5025(3) 0.90625(19) 0.0234(10) Uani 1 1 d . . .
H25 H 0.4929 0.4349 0.8860 0.028 Uiso 1 1 calc R U .
C26 C 0.5635(3) 0.5595(3) 0.9565(2) 0.0246(10) Uani 1 1 d . . .
C27 C 0.5508(3) 0.6581(3) 0.98595(19) 0.0227(9) Uani 1 1 d . . .
C28 C 0.6582(3) 0.5192(3) 0.9759(2) 0.0248(10) Uani 1 1 d . . .
H28A H 0.6434 0.4450 0.9653 0.030 Uiso 1 1 calc R U .
H28B H 0.6828 0.5460 1.0223 0.030 Uiso 1 1 calc R U .
C29 C 0.4602(4) 0.5000(3) 0.6270(2) 0.0350(12) Uani 1 1 d . . .
C30 C 0.3674(4) 0.5076(4) 0.6432(2) 0.0436(13) Uani 1 1 d . . .
H30 H 0.3452 0.5711 0.6535 0.052 Uiso 1 1 calc R U .
C31 C 0.3067(4) 0.4210(4) 0.6442(2) 0.0496(15) Uani 1 1 d . . .
H31 H 0.2442 0.4254 0.6569 0.060 Uiso 1 1 calc R U .
C32 C 0.3387(4) 0.3287(4) 0.6267(2) 0.0507(15) Uani 1 1 d . . .
H32 H 0.2975 0.2699 0.6274 0.061 Uiso 1 1 calc R U .
C33 C 0.4292(4) 0.3203(4) 0.6081(2) 0.0487(14) Uani 1 1 d . . .
H33 H 0.4492 0.2562 0.5951 0.058 Uiso 1 1 calc R U .
C34 C 0.4907(4) 0.4067(3) 0.6088(2) 0.0403(12) Uani 1 1 d . . .
H34 H 0.5536 0.4020 0.5969 0.048 Uiso 1 1 calc R U .
C35 C 0.5943(3) 0.6685(3) 0.7209(2) 0.0289(10) Uani 1 1 d . . .
C36 C 0.5486(3) 0.6421(3) 0.7660(2) 0.0331(11) Uani 1 1 d . . .
H36 H 0.4880 0.5954 0.7534 0.040 Uiso 1 1 calc R U .
C37 C 0.5915(3) 0.6838(3) 0.8294(2) 0.0331(11) Uani 1 1 d . . .
H37 H 0.5610 0.6647 0.8604 0.040 Uiso 1 1 calc R U .
C38 C 0.6785(3) 0.7533(3) 0.8480(2) 0.0286(10) Uani 1 1 d . . .
H38 H 0.7069 0.7826 0.8917 0.034 Uiso 1 1 calc R U .
C39 C 0.7243(4) 0.7802(3) 0.8033(2) 0.0357(11) Uani 1 1 d . . .
H39 H 0.7847 0.8272 0.8163 0.043 Uiso 1 1 calc R U .
C40 C 0.6827(3) 0.7391(3) 0.7400(2) 0.0347(11) Uani 1 1 d . . .
H40 H 0.7137 0.7584 0.7093 0.042 Uiso 1 1 calc R U .
C41 C 0.4738(3) 0.6984(3) 0.6049(2) 0.0324(11) Uani 1 1 d . . .
C42 C 0.4865(4) 0.7996(3) 0.6371(2) 0.0396(12) Uani 1 1 d . . .
H42 H 0.5266 0.8243 0.6787 0.048 Uiso 1 1 calc R U .
C43 C 0.4407(4) 0.8641(4) 0.6084(3) 0.0474(14) Uani 1 1 d . . .
H43 H 0.4502 0.9337 0.6303 0.057 Uiso 1 1 calc R U .
C44 C 0.3812(4) 0.8294(4) 0.5485(3) 0.0468(13) Uani 1 1 d . . .
H44 H 0.3507 0.8747 0.5289 0.056 Uiso 1 1 calc R U .
C45 C 0.3662(4) 0.7267(4) 0.5166(2) 0.0448(13) Uani 1 1 d . . .
H45 H 0.3246 0.7017 0.4755 0.054 Uiso 1 1 calc R U .
C46 C 0.4118(4) 0.6619(3) 0.5450(2) 0.0388(12) Uani 1 1 d . . .
H46 H 0.4008 0.5920 0.5236 0.047 Uiso 1 1 calc R U .
C47 C 0.6467(3) 0.5926(3) 0.5993(2) 0.0311(11) Uani 1 1 d . . .
C48 C 0.7156(4) 0.5380(3) 0.6227(2) 0.0346(11) Uani 1 1 d . . .
H48 H 0.7076 0.5143 0.6580 0.042 Uiso 1 1 calc R U .
C49 C 0.7962(4) 0.5183(3) 0.5938(2) 0.0380(12) Uani 1 1 d . . .
H49 H 0.8428 0.4796 0.6087 0.046 Uiso 1 1 calc R U .
C50 C 0.8082(4) 0.5554(3) 0.5432(2) 0.0380(12) Uani 1 1 d . . .
H50 H 0.8628 0.5416 0.5231 0.046 Uiso 1 1 calc R U .
C51 C 0.7409(4) 0.6123(3) 0.5223(2) 0.0362(12) Uani 1 1 d . . .
H51 H 0.7506 0.6387 0.4883 0.043 Uiso 1 1 calc R U .
C52 C 0.6592(3) 0.6318(3) 0.5498(2) 0.0303(10) Uani 1 1 d . . .
H52 H 0.6130 0.6710 0.5351 0.036 Uiso 1 1 calc R U .
C53 C 1.0184(4) 0.7583(3) 0.6178(2) 0.0354(12) Uani 1 1 d . . .
C54 C 0.9734(4) 0.7586(4) 0.6688(2) 0.0495(15) Uani 1 1 d . . .
H54 H 0.9307 0.8063 0.6809 0.059 Uiso 1 1 calc R U .
C55 C 0.9911(5) 0.6888(4) 0.7021(3) 0.0604(18) Uani 1 1 d . . .
H55 H 0.9599 0.6884 0.7367 0.073 Uiso 1 1 calc R U .
C56 C 1.0536(5) 0.6204(4) 0.6851(3) 0.0551(16) Uani 1 1 d . . .
H56 H 1.0661 0.5738 0.7087 0.066 Uiso 1 1 calc R U .
C57 C 1.0976(5) 0.6185(4) 0.6353(3) 0.0578(16) Uani 1 1 d . . .
H57 H 1.1405 0.5707 0.6239 0.069 Uiso 1 1 calc R U .
C58 C 1.0797(4) 0.6872(4) 0.6008(3) 0.0465(13) Uani 1 1 d . . .
H58 H 1.1097 0.6853 0.5654 0.056 Uiso 1 1 calc R U .
C59 C 0.8819(3) 0.8853(3) 0.5643(2) 0.0336(11) Uani 1 1 d . . .
C60 C 0.8396(4) 0.9265(4) 0.6169(2) 0.0480(14) Uani 1 1 d . . .
H60 H 0.8765 0.9372 0.6588 0.058 Uiso 1 1 calc R U .
C61 C 0.7445(4) 0.9511(5) 0.6070(3) 0.0612(17) Uani 1 1 d . . .
H61 H 0.7158 0.9782 0.6422 0.073 Uiso 1 1 calc R U .
C62 C 0.6901(4) 0.9364(4) 0.5457(3) 0.0511(14) Uani 1 1 d . . .
H62 H 0.6234 0.9506 0.5391 0.061 Uiso 1 1 calc R U .
C63 C 0.7338(4) 0.9010(3) 0.4948(2) 0.0393(12) Uani 1 1 d . . .
H63 H 0.6985 0.8951 0.4532 0.047 Uiso 1 1 calc R U .
C64 C 0.8285(4) 0.8741(3) 0.5035(2) 0.0336(11) Uani 1 1 d . . .
H64 H 0.8569 0.8481 0.4680 0.040 Uiso 1 1 calc R U .
C65 C 1.0938(3) 0.9641(3) 0.6231(2) 0.0285(10) Uani 1 1 d . . .
C66 C 1.0675(3) 1.0595(3) 0.6315(2) 0.0307(10) Uani 1 1 d . . .
H66 H 1.0020 1.0676 0.6135 0.037 Uiso 1 1 calc R U .
C67 C 1.1384(4) 1.1431(3) 0.6669(2) 0.0363(12) Uani 1 1 d . . .
H67 H 1.1206 1.2085 0.6731 0.044 Uiso 1 1 calc R U .
C68 C 1.2337(4) 1.1326(3) 0.6928(2) 0.0365(12) Uani 1 1 d . . .
H68 H 1.2814 1.1902 0.7167 0.044 Uiso 1 1 calc R U .
C69 C 1.2594(4) 1.0370(3) 0.6837(2) 0.0371(12) Uani 1 1 d . . .
H69 H 1.3255 1.0294 0.7011 0.045 Uiso 1 1 calc R U .
C70 C 1.1902(4) 0.9529(3) 0.6498(2) 0.0359(11) Uani 1 1 d . . .
H70 H 1.2081 0.8877 0.6447 0.043 Uiso 1 1 calc R U .
C71 C 1.0384(3) 0.8046(3) 0.5017(2) 0.0301(10) Uani 1 1 d . . .
C72 C 1.1179(3) 0.8538(3) 0.4850(2) 0.0326(11) Uani 1 1 d . . .
H72 H 1.1549 0.9154 0.5128 0.039 Uiso 1 1 calc R U .
C73 C 1.1434(4) 0.8123(4) 0.4272(2) 0.0363(11) Uani 1 1 d . . .
H73 H 1.1980 0.8458 0.4156 0.044 Uiso 1 1 calc R U .
C74 C 1.0898(4) 0.7228(3) 0.3867(2) 0.0367(12) Uani 1 1 d . . .
H74 H 1.1077 0.6949 0.3474 0.044 Uiso 1 1 calc R U .
C75 C 1.0108(4) 0.6741(3) 0.4031(2) 0.0425(13) Uani 1 1 d . . .
H75 H 0.9741 0.6125 0.3751 0.051 Uiso 1 1 calc R U .
C76 C 0.9844(4) 0.7144(3) 0.4603(2) 0.0432(13) Uani 1 1 d . . .
H76 H 0.9295 0.6806 0.4715 0.052 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 178.23(13) . .
O2 U1 O19 92.64(11) . .
O1 U1 O19 85.69(12) . .
O2 U1 O3 87.88(12) . .
O1 U1 O3 91.12(12) . .
O19 U1 O3 74.54(10) . .
O2 U1 O6 87.58(11) . 1_545
O1 U1 O6 92.57(12) . 1_545
O19 U1 O6 76.24(10) . 1_545
O3 U1 O6 150.17(9) . 1_545
O2 U1 O20 92.48(11) . .
O1 U1 O20 89.24(12) . .
O19 U1 O20 147.62(11) . .
O3 U1 O20 137.61(9) . .
O6 U1 O20 72.06(9) 1_545 .
O2 U1 O21 91.65(11) . .
O1 U1 O21 89.39(11) . .
O19 U1 O21 144.24(10) . .
O3 U1 O21 70.16(10) . .
O6 U1 O21 139.43(10) 1_545 .
O20 U1 O21 67.45(10) . .
O5 S1 O4 114.39(19) . .
O5 S1 O3 109.82(17) . .
O4 S1 O3 110.38(17) . .
O5 S1 C1 107.79(19) . .
O4 S1 C1 107.89(18) . .
O3 S1 C1 106.19(18) . .
O7 S2 O8 112.97(18) . .
O7 S2 O6 112.16(19) . .
O8 S2 O6 111.30(17) . .
O7 S2 C10 106.44(18) . .
O8 S2 C10 108.1(2) . .
O6 S2 C10 105.38(17) . .
O9 S3 O11 113.32(19) . .
O9 S3 O10 111.97(19) . .
O11 S3 O10 110.71(18) . .
O9 S3 C17 107.14(19) . .
O11 S3 C17 106.7(2) . .
O10 S3 C17 106.54(18) . .
O14 S4 O12 114.76(19) . .
O14 S4 O13 111.60(18) . .
O12 S4 O13 110.2(2) . .
O14 S4 C24 107.4(2) . .
O12 S4 C24 106.99(19) . .
O13 S4 C24 105.23(18) . .
C35 P1 C41 112.4(2) . .
C35 P1 C29 108.7(2) . .
C41 P1 C29 109.4(2) . .
C35 P1 C47 106.8(2) . .
C41 P1 C47 108.4(2) . .
C29 P1 C47 111.1(2) . .
C53 P2 C65 108.3(2) . .
C53 P2 C59 113.9(2) . .
C65 P2 C59 109.4(2) . .
C53 P2 C71 106.7(2) . .
C65 P2 C71 109.9(2) . .
C59 P2 C71 108.6(2) . .
S1 O3 U1 149.55(17) . .
S2 O6 U1 144.65(18) . 1_565
C4 O15 H15 99.3 . .
C13 O16 H16 114.5 . .
C20 O17 H17 110.2 . .
C27 O18 H18 114.4 . .
U1 O19 H19A 128.8 . .
U1 O19 H19B 134.3 . .
H19A O19 H19B 96.3 . .
U1 O20 H20A 125.5 . .
U1 O20 H20B 126.3 . .
H20A O20 H20B 96.4 . .
U1 O21 H21A 112.6 . .
U1 O21 H21B 132.3 . .
H21A O21 H21B 103.1 . .
H22A O22 H22B 89.0 . .
H23A O23 H23B 116.2 . .
H24A O24 H24B 108.9 . .
H25A O25 H25B 98.1 . .
H26A O26 H26B 112.2 . .
H27A O27 H27B 119.5 . .
C6 C1 C2 120.9(4) . .
C6 C1 S1 118.8(3) . .
C2 C1 S1 120.3(3) . .
C1 C2 C3 120.3(4) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C2 C3 C4 117.6(4) . .
C2 C3 C7 118.6(4) . .
C4 C3 C7 123.8(4) . .
O15 C4 C5 117.3(3) . .
O15 C4 C3 120.2(3) . .
C5 C4 C3 122.5(4) . .
C6 C5 C4 118.0(4) . .
C6 C5 C28 119.7(3) . .
C4 C5 C28 122.2(4) . .
C1 C6 C5 120.6(4) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C8 C7 C3 113.6(4) . .
C8 C7 H7A 108.8 . .
C3 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
C3 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C9 C8 C13 117.8(4) . .
C9 C8 C7 121.3(4) . .
C13 C8 C7 120.9(4) . .
C10 C9 C8 120.3(4) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 121.1(4) . .
C9 C10 S2 121.4(3) . .
C11 C10 S2 117.1(3) . .
C10 C11 C12 120.2(4) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C13 118.5(4) . .
C11 C12 C14 119.7(4) . .
C13 C12 C14 121.7(4) . .
O16 C13 C12 120.1(4) . .
O16 C13 C8 117.8(4) . .
C12 C13 C8 122.0(4) . .
C12 C14 C15 111.0(3) . .
C12 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
C12 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C16 C15 C20 118.2(4) . .
C16 C15 C14 120.9(4) . .
C20 C15 C14 120.9(4) . .
C15 C16 C17 120.7(4) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C16 C17 C18 120.1(4) . .
C16 C17 S3 119.3(3) . .
C18 C17 S3 120.4(3) . .
C17 C18 C19 121.1(4) . .
C17 C18 H18A 119.5 . .
C19 C18 H18A 119.5 . .
C18 C19 C20 117.6(4) . .
C18 C19 C21 120.1(4) . .
C20 C19 C21 122.4(4) . .
O17 C20 C15 117.6(4) . .
O17 C20 C19 120.1(4) . .
C15 C20 C19 122.3(4) . .
C19 C21 C22 111.2(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 . .
C27 C22 C23 118.6(4) . .
C27 C22 C21 122.2(4) . .
C23 C22 C21 119.0(4) . .
C24 C23 C22 120.1(4) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C25 C24 C23 120.3(4) . .
C25 C24 S4 121.8(3) . .
C23 C24 S4 117.9(4) . .
C24 C25 C26 121.5(4) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C25 C26 C27 117.1(4) . .
C25 C26 C28 121.3(4) . .
C27 C26 C28 121.5(4) . .
C22 C27 O18 117.5(3) . .
C22 C27 C26 122.4(4) . .
O18 C27 C26 120.1(4) . .
C26 C28 C5 110.9(4) . .
C26 C28 H28A 109.5 . .
C5 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C5 C28 H28B 109.5 . .
H28A C28 H28B 108.0 . .
C30 C29 C34 120.5(4) . .
C30 C29 P1 117.2(4) . .
C34 C29 P1 122.0(4) . .
C29 C30 C31 119.4(5) . .
C29 C30 H30 120.3 . .
C31 C30 H30 120.3 . .
C32 C31 C30 119.3(5) . .
C32 C31 H31 120.3 . .
C30 C31 H31 120.3 . .
C33 C32 C31 121.4(5) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C32 C33 C34 119.3(5) . .
C32 C33 H33 120.4 . .
C34 C33 H33 120.4 . .
C29 C34 C33 120.0(5) . .
C29 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C36 C35 C40 119.7(4) . .
C36 C35 P1 121.3(3) . .
C40 C35 P1 119.0(3) . .
C37 C36 C35 119.7(4) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C36 C37 C38 120.4(4) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C39 C38 C37 120.2(4) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C40 C39 C38 120.1(4) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C35 119.9(4) . .
C39 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
C42 C41 C46 119.9(5) . .
C42 C41 P1 120.3(4) . .
C46 C41 P1 119.7(3) . .
C43 C42 C41 119.5(5) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C44 C43 C42 121.1(5) . .
C44 C43 H43 119.5 . .
C42 C43 H43 119.5 . .
C43 C44 C45 119.3(5) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
C46 C45 C44 119.9(5) . .
C46 C45 H45 120.1 . .
C44 C45 H45 120.1 . .
C45 C46 C41 120.2(4) . .
C45 C46 H46 119.9 . .
C41 C46 H46 119.9 . .
C52 C47 C48 121.4(4) . .
C52 C47 P1 120.9(4) . .
C48 C47 P1 117.7(4) . .
C47 C48 C49 119.3(4) . .
C47 C48 H48 120.3 . .
C49 C48 H48 120.3 . .
C50 C49 C48 119.7(5) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C51 C50 C49 119.9(5) . .
C51 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C50 C51 C52 121.4(5) . .
C50 C51 H51 119.3 . .
C52 C51 H51 119.3 . .
C47 C52 C51 118.2(5) . .
C47 C52 H52 120.9 . .
C51 C52 H52 120.9 . .
C58 C53 C54 119.0(5) . .
C58 C53 P2 119.5(4) . .
C54 C53 P2 121.3(4) . .
C55 C54 C53 119.7(6) . .
C55 C54 H54 120.2 . .
C53 C54 H54 120.2 . .
C56 C55 C54 120.3(5) . .
C56 C55 H55 119.9 . .
C54 C55 H55 119.9 . .
C57 C56 C55 120.9(6) . .
C57 C56 H56 119.5 . .
C55 C56 H56 119.5 . .
C56 C57 C58 119.6(6) . .
C56 C57 H57 120.2 . .
C58 C57 H57 120.2 . .
C53 C58 C57 120.4(5) . .
C53 C58 H58 119.8 . .
C57 C58 H58 119.8 . .
C64 C59 C60 119.4(5) . .
C64 C59 P2 121.0(3) . .
C60 C59 P2 119.6(4) . .
C61 C60 C59 119.7(5) . .
C61 C60 H60 120.2 . .
C59 C60 H60 120.2 . .
C60 C61 C62 120.5(5) . .
C60 C61 H61 119.8 . .
C62 C61 H61 119.8 . .
C63 C62 C61 119.5(5) . .
C63 C62 H62 120.2 . .
C61 C62 H62 120.2 . .
C62 C63 C64 120.9(5) . .
C62 C63 H63 119.6 . .
C64 C63 H63 119.6 . .
C63 C64 C59 119.9(4) . .
C63 C64 H64 120.0 . .
C59 C64 H64 120.0 . .
C66 C65 C70 120.0(4) . .
C66 C65 P2 121.4(4) . .
C70 C65 P2 118.6(3) . .
C65 C66 C67 119.2(5) . .
C65 C66 H66 120.4 . .
C67 C66 H66 120.4 . .
C68 C67 C66 121.1(4) . .
C68 C67 H67 119.5 . .
C66 C67 H67 119.5 . .
C67 C68 C69 119.3(4) . .
C67 C68 H68 120.4 . .
C69 C68 H68 120.4 . .
C70 C69 C68 120.8(5) . .
C70 C69 H69 119.6 . .
C68 C69 H69 119.6 . .
C69 C70 C65 119.6(4) . .
C69 C70 H70 120.2 . .
C65 C70 H70 120.2 . .
C72 C71 C76 119.7(4) . .
C72 C71 P2 120.8(3) . .
C76 C71 P2 119.4(3) . .
C71 C72 C73 119.6(4) . .
C71 C72 H72 120.2 . .
C73 C72 H72 120.2 . .
C74 C73 C72 120.4(4) . .
C74 C73 H73 119.8 . .
C72 C73 H73 119.8 . .
C75 C74 C73 120.1(4) . .
C75 C74 H74 119.9 . .
C73 C74 H74 119.9 . .
C74 C75 C76 120.2(4) . .
C74 C75 H75 119.9 . .
C76 C75 H75 119.9 . .
C75 C76 C71 120.0(4) . .
C75 C76 H76 120.0 . .
C71 C76 H76 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.759(3) .
U1 O1 1.764(3) .
U1 O19 2.335(3) .
U1 O3 2.378(3) .
U1 O6 2.393(3) 1_545
U1 O20 2.397(3) .
U1 O21 2.490(3) .
S1 O5 1.447(3) .
S1 O4 1.460(3) .
S1 O3 1.485(3) .
S1 C1 1.761(4) .
S2 O7 1.448(3) .
S2 O8 1.449(3) .
S2 O6 1.486(3) .
S2 C10 1.767(4) .
S3 O9 1.451(3) .
S3 O11 1.452(3) .
S3 O10 1.468(3) .
S3 C17 1.767(5) .
S4 O14 1.447(3) .
S4 O12 1.455(3) .
S4 O13 1.482(3) .
S4 C24 1.767(4) .
P1 C35 1.790(4) .
P1 C41 1.792(5) .
P1 C29 1.795(4) .
P1 C47 1.814(5) .
P2 C53 1.795(5) .
P2 C65 1.796(4) .
P2 C59 1.803(5) .
P2 C71 1.803(4) .
O6 U1 2.393(3) 1_565
O15 C4 1.382(5) .
O15 H15 0.9061 .
O16 C13 1.369(5) .
O16 H16 0.8583 .
O17 C20 1.370(5) .
O17 H17 0.8441 .
O18 C27 1.381(5) .
O18 H18 0.8285 .
O19 H19A 0.8477 .
O19 H19B 0.8956 .
O20 H20A 0.9203 .
O20 H20B 0.8160 .
O21 H21A 0.9109 .
O21 H21B 0.9880 .
O22 H22A 0.9806 .
O22 H22B 0.8003 .
O23 H23A 0.9836 .
O23 H23B 0.9769 .
O24 H24A 0.9891 .
O24 H24B 0.9593 .
O25 H25A 0.9771 .
O25 H25B 0.9376 .
O26 H26A 0.9685 .
O26 H26B 0.9098 .
O27 H27A 0.8561 .
O27 H27B 0.9509 .
C1 C6 1.383(6) .
C1 C2 1.389(5) .
C2 C3 1.401(5) .
C2 H2 0.9500 .
C3 C4 1.402(6) .
C3 C7 1.521(5) .
C4 C5 1.400(5) .
C5 C6 1.388(6) .
C5 C28 1.527(5) .
C6 H6 0.9500 .
C7 C8 1.514(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.396(6) .
C8 C13 1.405(5) .
C9 C10 1.375(6) .
C9 H9 0.9500 .
C10 C11 1.386(6) .
C11 C12 1.386(6) .
C11 H11 0.9500 .
C12 C13 1.389(6) .
C12 C14 1.521(5) .
C14 C15 1.529(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.386(6) .
C15 C20 1.398(6) .
C16 C17 1.387(6) .
C16 H16A 0.9500 .
C17 C18 1.389(6) .
C18 C19 1.389(6) .
C18 H18A 0.9500 .
C19 C20 1.400(6) .
C19 C21 1.512(5) .
C21 C22 1.529(5) .
C21 H21C 0.9900 .
C21 H21D 0.9900 .
C22 C27 1.380(6) .
C22 C23 1.396(6) .
C23 C24 1.387(5) .
C23 H23 0.9500 .
C24 C25 1.374(6) .
C25 C26 1.392(6) .
C25 H25 0.9500 .
C26 C27 1.405(5) .
C26 C28 1.508(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.390(7) .
C29 C34 1.390(7) .
C30 C31 1.401(6) .
C30 H30 0.9500 .
C31 C32 1.385(8) .
C31 H31 0.9500 .
C32 C33 1.382(8) .
C32 H32 0.9500 .
C33 C34 1.391(6) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.382(6) .
C35 C40 1.402(6) .
C36 C37 1.380(6) .
C36 H36 0.9500 .
C37 C38 1.381(6) .
C37 H37 0.9500 .
C38 C39 1.377(6) .
C38 H38 0.9500 .
C39 C40 1.374(6) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.384(6) .
C41 C46 1.392(6) .
C42 C43 1.379(7) .
C42 H42 0.9500 .
C43 C44 1.377(7) .
C43 H43 0.9500 .
C44 C45 1.399(6) .
C44 H44 0.9500 .
C45 C46 1.374(7) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C52 1.385(6) .
C47 C48 1.390(7) .
C48 C49 1.390(6) .
C48 H48 0.9500 .
C49 C50 1.389(7) .
C49 H49 0.9500 .
C50 C51 1.378(7) .
C50 H50 0.9500 .
C51 C52 1.387(6) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C58 1.387(7) .
C53 C54 1.389(7) .
C54 C55 1.387(8) .
C54 H54 0.9500 .
C55 C56 1.374(8) .
C55 H55 0.9500 .
C56 C57 1.352(8) .
C56 H56 0.9500 .
C57 C58 1.396(7) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C64 1.390(6) .
C59 C60 1.417(6) .
C60 C61 1.378(8) .
C60 H60 0.9500 .
C61 C62 1.395(8) .
C61 H61 0.9500 .
C62 C63 1.383(7) .
C62 H62 0.9500 .
C63 C64 1.384(7) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.388(6) .
C65 C70 1.396(7) .
C66 C67 1.394(6) .
C66 H66 0.9500 .
C67 C68 1.373(7) .
C67 H67 0.9500 .
C68 C69 1.389(6) .
C68 H68 0.9500 .
C69 C70 1.379(6) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C72 1.382(6) .
C71 C76 1.395(6) .
C72 C73 1.393(6) .
C72 H72 0.9500 .
C73 C74 1.380(6) .
C73 H73 0.9500 .
C74 C75 1.372(7) .
C74 H74 0.9500 .
C75 C76 1.384(6) .
C75 H75 0.9500 .
C76 H76 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
O15 H15 O16 0.91 1.99 2.677(4) 131.9 .
O16 H16 O17 0.86 1.88 2.690(4) 157.3 .
O17 H17 O18 0.84 1.90 2.733(4) 168.2 .
O18 H18 O15 0.83 1.88 2.699(4) 169.7 .
O19 H19A O23 0.85 1.78 2.601(4) 163.3 .
O19 H19B O28 0.90 1.76 2.611(4) 157.7 .
O20 H20A O13 0.92 1.80 2.657(4) 154.1 1_655
O20 H20B O24 0.82 1.78 2.592(4) 171.9 .
O21 H21A O4 0.91 1.89 2.766(4) 162.0 .
O21 H21B O13 0.99 1.94 2.751(4) 137.5 1_655
O22 H22A O5 0.98 1.97 2.898(4) 158.0 .
O22 H22B O14 0.80 2.14 2.794(5) 138.7 .
O23 H23A O7 0.98 1.88 2.792(5) 153.2 1_545
O23 H23B O11 0.98 1.76 2.662(4) 151.1 1_545
O24 H24A O8 0.99 1.87 2.811(4) 158.1 1_545
O24 H24B O10 0.96 1.85 2.803(4) 172.8 1_645
O25 H25A O9 0.98 1.90 2.851(5) 164.8 1_655
O25 H25B O29 0.94 2.06 2.746(5) 129.0 1_655
O26 H26A O10 0.97 1.84 2.800(4) 168.5 .
O26 H26B O22 0.91 1.88 2.775(5) 169.6 1_565
O27 H27A O29 0.86 2.21 2.794(6) 125.3 .
O27 H27B O32 0.95 1.88 2.822(4) 173.3 1_455
C11 H11 O19 0.95 2.60 3.509(5) 160.0 1_565
C30 H30 O33 0.95 2.14 2.995(8) 149.6 .
C42 H42 O11 0.95 2.54 3.236(5) 130.1 .
C48 H48 O5 0.95 2.31 3.253(6) 169.2 .
C54 H54 O7 0.95 2.57 3.406(6) 147.6 .
C60 H60 O7 0.95 2.35 3.234(6) 154.9 .
