#------------------------------------------------------------------------------
#$Date: 2022-01-15 00:50:04 +0200 (Sat, 15 Jan 2022) $
#$Revision: 272041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129571.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_7129571
loop_
_publ_author_name
'Schaper, Gerrit'
'Wenzel, Marco'
'Schwarzenbolz, Uwe'
'Steup, Johannes'
'Hennersdorf, Felix'
'Henle, Thomas'
'Lindoy, Leonard F.'
'Weigand, Jan J.'
_publ_section_title
;
 Insights at the molecular level into the formation of oxo-bridged
 trinuclear uranyl complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06310C
_journal_year                    2022
_chemical_formula_moiety         '2(C50 H58 N2 O24 S2 U2), C2 H6 O S, H2 O'
_chemical_formula_sum            'C102 H124 N4 O50 S5 U4'
_chemical_formula_weight         3318.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-03
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2021-11-03 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.89840(10)
_cell_length_b                   21.5255(3)
_cell_length_c                   42.4726(4)
_cell_measurement_reflns_used    36000
_cell_measurement_temperature    100.03(10)
_cell_measurement_theta_max      76.3130
_cell_measurement_theta_min      2.9300
_cell_volume                     11792.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  19.00   0.50    7.00    --  -38.50  96.00 134.00  148
  2  ω     51.00  77.00   0.50    7.00    --   42.50 -96.00  25.00   52
  3  ω     63.00 106.00   0.50   28.00    --  111.00 -96.00  25.00   86
  4  ω    124.00 150.00   0.50   28.00    --  111.00  96.00 134.00   52
  5  ω   -107.00 -15.00   0.50    7.00    --  -38.50 -57.00  60.00  184
  6  ω    -40.00  10.00   0.50    7.00    --  -38.50  38.00-120.00  100
  7  ω     57.00  98.00   0.50    7.00    --   42.50-125.00 -60.00   82
  8  ω     17.00 113.00   0.50    7.00    --   42.50  57.00 -90.00  192
  9  ω    -30.00  65.00   0.50    7.00    --   42.50 -38.00 -60.00  190
 10  ω    117.00 158.00   0.50   28.00    --  111.00 125.00-120.00   82
 11  ω    152.00 178.00   0.50   28.00    --  111.00  77.00 -90.00   52
 12  ω     39.00  66.00   0.50   28.00    --  111.00-125.00   0.00   54
 13  ω     47.00 107.00   0.50   28.00    --  111.00 -77.00  30.00  120
 14  ω     43.00  99.00   0.50   28.00    --  111.00-125.00 -30.00  112
 15  ω     38.00  72.00   0.50   28.00    --  111.00 -94.00 -30.00   68
 16  ω    100.00 138.00   0.50   28.00    --  111.00 125.00   0.00   76
 17  ω     51.00 107.00   0.50   28.00    --  111.00 -94.00 120.00  112
 18  ω    120.00 154.00   0.50   28.00    --  111.00  77.00 120.00   68
 19  ω     87.00 176.00   0.50   28.00    --  111.00  45.00-180.00  178
 20  ω     76.00 111.00   0.50   28.00    --  111.00-125.00 -60.00   70
 21  ω     67.00 176.00   0.50   28.00    --  111.00  15.00 -60.00  218
 22  ω    103.00 162.00   0.50   28.00    --  111.00 125.00 -30.00  118
 23  ω     36.00 131.00   0.50   28.00    --  111.00 -30.00 -30.00  190
 24  ω     58.00 107.00   0.50   28.00    --  111.00 -94.00-150.00   98
 25  ω    107.00 153.00   0.50   28.00    --  111.00  77.00-150.00   92
 26  ω    118.00 144.00   0.50   28.00    --  111.00  77.00 -90.00   52
 27  ω     76.00 112.00   0.50   28.00    --  111.00-125.00 120.00   72
 28  ω     83.00 112.00   0.50   28.00    --  111.00-125.00   0.00   58
 29  ω     75.00  76.00   0.50   28.00    --  111.00 -94.00 -30.00    2
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0248220000
_diffrn_orient_matrix_UB_12      -0.0691740000
_diffrn_orient_matrix_UB_13      0.0055697000
_diffrn_orient_matrix_UB_21      -0.0377863000
_diffrn_orient_matrix_UB_22      0.0153484000
_diffrn_orient_matrix_UB_23      0.0335137000
_diffrn_orient_matrix_UB_31      -0.1104997000
_diffrn_orient_matrix_UB_32      0.0103462000
_diffrn_orient_matrix_UB_33      -0.0126956000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            107491
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.781
_diffrn_reflns_theta_min         2.301
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_description       block
_exptl_crystal_F_000             6448
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.059
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.900
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
;
 Flack x determined using 9510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         24579
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0541P)²+45.3924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                22774
_reflns_number_total             24579
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06310c2.cif
_cod_data_source_block           1(dmso)2
_cod_database_code               7129571
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.436
_shelx_estimated_absorpt_t_min   0.109
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
S4A \\sim C87A \\sim C88A \\sim S4B \\sim C87B \\sim C88B: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C101 \\sim S5 \\sim O50 \\sim C102: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O10 \\sim S2 \\sim C37 \\sim C38: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 S4A, C87A, C88A, S4B, C87B, C88B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: S4A(0.75) C87A(0.75) H87A(0.75) H87B(0.75) H87C(0.75) C88A(0.75)
 H88A(0.75) H88B(0.75) H88C(0.75) S4B(0.25) C87B(0.25) H87D(0.25) H87E(0.25)
 H87F(0.25) C88B(0.25) H88D(0.25) H88E(0.25) H88F(0.25)
5.a Free rotating group:
 O11(H11A,H11B)
5.b Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
  C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
5.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C48(H48A,H48B), C73(H73A,H73B), C98(H98A,H98B)
5.d Me refined with riding coordinates:
 C87A(H87A,H87B,H87C), C88A(H88A,H88B,H88C), C87B(H87D,H87E,H87F), C88B(H88D,
 H88E,H88F)
5.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C27(H27), C28(H28),
 C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C52(H52), C53(H53), C55(H55),
  C56(H56), C57(H57), C58(H58), C61(H61), C77(H77), C78(H78), C80(H80),
 C81(H81), C82(H82), C83(H83), C86(H86)
5.f Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C45(H45A,
 H45B,H45C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C75(H75A,H75B,
 H75C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C), C100(H10A,H10B,H10C),
 C101(H10D,H10E,H10F), C102(H10G,H10H,H10I)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.60886(3) 0.52495(2) 0.48634(2) 0.03106(10) Uani 1 1 d . . . . .
U2 U 0.47608(4) 0.39796(2) 0.53928(2) 0.03734(11) Uani 1 1 d . . . . .
S1 S 0.8166(4) 0.6276(3) 0.50383(12) 0.0630(12) Uani 1 1 d . . . . .
S2 S 0.2685(5) 0.3006(3) 0.50706(13) 0.0746(15) Uani 1 1 d . U . A 1
O1 O 0.5311(7) 0.5925(4) 0.4937(2) 0.0339(19) Uani 1 1 d . . . . .
O2 O 0.6869(7) 0.4588(5) 0.4784(2) 0.0328(19) Uani 1 1 d . . . . .
O3 O 0.6830(8) 0.5797(5) 0.4466(2) 0.037(2) Uani 1 1 d . . . . .
O4 O 0.7539(7) 0.5681(5) 0.5118(2) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.5688(7) 0.4930(4) 0.5398(2) 0.0324(18) Uani 1 1 d . . . . .
O6 O 0.4650(7) 0.4575(5) 0.4902(2) 0.036(2) Uani 1 1 d . . . . .
O7 O 0.3563(8) 0.4355(6) 0.5512(3) 0.048(3) Uani 1 1 d . . . . .
O8 O 0.5917(9) 0.3592(5) 0.5274(3) 0.049(3) Uani 1 1 d . . . . .
O9 O 0.4462(9) 0.3210(5) 0.5749(3) 0.049(3) Uani 1 1 d . . . . .
O10 O 0.3866(11) 0.3248(6) 0.5090(3) 0.063(3) Uani 1 1 d . U . . .
O12 O 0.3616(11) 0.6680(6) 0.4325(3) 0.059(3) Uani 1 1 d . . . . .
O13 O 0.3513(7) 0.5716(5) 0.4115(2) 0.0328(19) Uani 1 1 d . . . . .
O14 O 0.2981(7) 0.4279(5) 0.4717(2) 0.0341(19) Uani 1 1 d . . . . .
O15 O 0.1935(7) 0.5837(4) 0.4634(2) 0.0345(19) Uani 1 1 d . . . . .
O16 O 0.1078(9) 0.5950(6) 0.4180(2) 0.048(2) Uani 1 1 d . . . . .
O17 O 0.0767(7) 0.4394(5) 0.4707(2) 0.041(2) Uani 1 1 d . . . . .
O18 O -0.0293(9) 0.5232(6) 0.4719(3) 0.053(3) Uani 1 1 d . . . . .
O19 O 0.6101(7) 0.5842(4) 0.5676(2) 0.0334(19) Uani 1 1 d . . . . .
O20 O 0.5562(9) 0.7085(5) 0.5918(2) 0.042(2) Uani 1 1 d . . . . .
O21 O 0.4118(10) 0.7601(6) 0.6052(3) 0.063(3) Uani 1 1 d . . . . .
O22 O 0.3768(7) 0.6097(5) 0.6141(2) 0.040(2) Uani 1 1 d . . . . .
O23 O 0.4359(8) 0.6460(6) 0.6612(3) 0.051(3) Uani 1 1 d . . . . .
O24 O 0.4568(7) 0.4986(5) 0.6392(2) 0.039(2) Uani 1 1 d . . . . .
O25 O 0.2958(10) 0.4671(9) 0.6265(3) 0.075(5) Uani 1 1 d . . . . .
N1 N 0.5253(8) 0.5008(5) 0.4348(3) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.5605(9) 0.4221(5) 0.5915(3) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.7241(10) 0.5598(7) 0.4204(3) 0.037(3) Uani 1 1 d . . . . .
C2 C 0.8188(11) 0.5874(8) 0.4100(4) 0.043(3) Uani 1 1 d . . . . .
H2 H 0.849529 0.619477 0.422205 0.052 Uiso 1 1 calc R U . . .
C3 C 0.8667(12) 0.5682(8) 0.3826(4) 0.047(4) Uani 1 1 d . . . . .
H3 H 0.930636 0.586564 0.376460 0.057 Uiso 1 1 calc R U . . .
C4 C 0.8206(11) 0.5206(8) 0.3631(3) 0.041(3) Uani 1 1 d . . . . .
C5 C 0.8729(11) 0.5009(8) 0.3363(3) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.937465 0.518987 0.330716 0.055 Uiso 1 1 calc R U . . .
C6 C 0.8293(12) 0.4543(8) 0.3177(3) 0.046(4) Uani 1 1 d . . . . .
H6 H 0.865310 0.439474 0.299718 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7328(12) 0.4294(8) 0.3257(4) 0.043(3) Uani 1 1 d . . . . .
H7 H 0.703342 0.397397 0.313134 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6813(11) 0.4508(7) 0.3511(3) 0.038(3) Uani 1 1 d . . . . .
H8 H 0.614567 0.434327 0.355654 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7230(11) 0.4969(7) 0.3713(3) 0.038(3) Uani 1 1 d . . . . .
C10 C 0.6733(9) 0.5179(7) 0.3999(3) 0.033(3) Uani 1 1 d . . . . .
C11 C 0.5680(10) 0.4985(6) 0.4076(3) 0.034(3) Uani 1 1 d . . . . .
H11 H 0.527021 0.482707 0.390797 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7508(17) 0.6844(10) 0.5271(7) 0.085(8) Uani 1 1 d . . . . .
H12A H 0.681915 0.692033 0.518181 0.128 Uiso 1 1 calc R U . . .
H12B H 0.790726 0.723104 0.527114 0.128 Uiso 1 1 calc R U . . .
H12C H 0.743735 0.669075 0.548708 0.128 Uiso 1 1 calc R U . . .
C13 C 0.9260(15) 0.6199(10) 0.5285(5) 0.066(5) Uani 1 1 d . . . . .
H13A H 0.903497 0.617264 0.550450 0.099 Uiso 1 1 calc R U . . .
H13B H 0.971373 0.656028 0.525775 0.099 Uiso 1 1 calc R U . . .
H13C H 0.963995 0.582043 0.522818 0.099 Uiso 1 1 calc R U . . .
C14 C 0.4057(10) 0.4381(6) 0.4645(3) 0.035(3) Uani 1 1 d . . . . .
H14 H 0.434896 0.397539 0.457156 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4148(10) 0.4834(7) 0.4375(3) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.392646 0.462395 0.417571 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3522(10) 0.5417(6) 0.4418(3) 0.030(2) Uani 1 1 d . . . . .
H16 H 0.386960 0.569255 0.457549 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2422(9) 0.5279(7) 0.4525(3) 0.033(3) Uani 1 1 d . . . . .
H17 H 0.201096 0.508568 0.435094 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2486(10) 0.4845(6) 0.4808(3) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.291169 0.504915 0.497541 0.040 Uiso 1 1 calc R U . . .
C19 C 0.3601(11) 0.6333(8) 0.4100(4) 0.044(3) Uani 1 1 d . . . . .
C20 C 0.3695(14) 0.6539(8) 0.3760(4) 0.052(4) Uani 1 1 d . . . . .
H20A H 0.316030 0.633265 0.363341 0.078 Uiso 1 1 calc R U . . .
H20B H 0.438177 0.642665 0.367927 0.078 Uiso 1 1 calc R U . . .
H20C H 0.360334 0.698996 0.374697 0.078 Uiso 1 1 calc R U . . .
C21 C 0.1274(10) 0.6124(7) 0.4437(3) 0.039(3) Uani 1 1 d . . . . .
C22 C 0.0872(14) 0.6711(8) 0.4588(4) 0.052(4) Uani 1 1 d . . . . .
H22A H 0.012182 0.674179 0.455414 0.078 Uiso 1 1 calc R U . . .
H22B H 0.121506 0.707199 0.449298 0.078 Uiso 1 1 calc R U . . .
H22C H 0.101719 0.670187 0.481419 0.078 Uiso 1 1 calc R U . . .
C23 C 0.1425(10) 0.4680(7) 0.4946(3) 0.038(3) Uani 1 1 d . . . . .
H23A H 0.151601 0.438813 0.512455 0.046 Uiso 1 1 calc R U . . .
H23B H 0.108679 0.506018 0.502745 0.046 Uiso 1 1 calc R U . . .
C24 C -0.0067(10) 0.4726(7) 0.4619(4) 0.040(3) Uani 1 1 d . . . . .
C25 C -0.0717(12) 0.4367(9) 0.4386(4) 0.051(4) Uani 1 1 d . . . . .
H25A H -0.141758 0.431158 0.447049 0.077 Uiso 1 1 calc R U . . .
H25B H -0.040136 0.395909 0.434877 0.077 Uiso 1 1 calc R U . . .
H25C H -0.075284 0.459670 0.418705 0.077 Uiso 1 1 calc R U . . .
C26 C 0.4934(12) 0.2924(7) 0.5970(4) 0.045(3) Uani 1 1 d . . . . .
C27 C 0.4661(13) 0.2292(7) 0.6032(4) 0.045(3) Uani 1 1 d . . . . .
H27 H 0.416186 0.209672 0.590055 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5092(13) 0.1958(8) 0.6273(4) 0.049(4) Uani 1 1 d . . . . .
H28 H 0.488853 0.153789 0.630348 0.059 Uiso 1 1 calc R U . . .
C29 C 0.5818(13) 0.2220(7) 0.6474(3) 0.042(3) Uani 1 1 d . . . . .
C30 C 0.6240(15) 0.1883(8) 0.6730(4) 0.056(4) Uani 1 1 d . . . . .
H30 H 0.599336 0.147548 0.677175 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6997(15) 0.2133(9) 0.6918(4) 0.056(4) Uani 1 1 d . . . . .
H31 H 0.729186 0.189461 0.708414 0.067 Uiso 1 1 calc R U . . .
C32 C 0.7331(16) 0.2745(8) 0.6863(4) 0.056(4) Uani 1 1 d . . . . .
H32 H 0.783538 0.292348 0.699881 0.067 Uiso 1 1 calc R U . . .
C33 C 0.6950(13) 0.3088(7) 0.6621(3) 0.043(3) Uani 1 1 d . . . . .
H33 H 0.721638 0.349300 0.658473 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6167(13) 0.2854(7) 0.6421(3) 0.041(3) Uani 1 1 d . . . . .
C35 C 0.5696(11) 0.3197(7) 0.6167(3) 0.037(3) Uani 1 1 d . . . . .
C36 C 0.5903(10) 0.3856(6) 0.6136(3) 0.033(3) Uani 1 1 d . . . . .
H36 H 0.630612 0.403906 0.629899 0.039 Uiso 1 1 calc R U . . .
C37 C 0.197(2) 0.3124(12) 0.5436(5) 0.079(6) Uani 1 1 d . U . A 1
H37A H 0.246594 0.316545 0.561100 0.118 Uiso 1 1 calc R U . A 1
H37B H 0.151887 0.276795 0.547438 0.118 Uiso 1 1 calc R U . A 1
H37C H 0.155681 0.350331 0.542015 0.118 Uiso 1 1 calc R U . A 1
C38 C 0.278(2) 0.2231(11) 0.5111(6) 0.091(7) Uani 1 1 d . U . A 1
H38A H 0.299206 0.204649 0.491016 0.136 Uiso 1 1 calc R U . A 1
H38B H 0.210307 0.206122 0.517290 0.136 Uiso 1 1 calc R U . A 1
H38C H 0.329315 0.213291 0.527306 0.136 Uiso 1 1 calc R U . A 1
C39 C 0.6188(10) 0.5180(6) 0.5659(3) 0.033(3) Uani 1 1 d . . . . .
H39 H 0.694159 0.507740 0.563960 0.040 Uiso 1 1 calc R U . . .
C40 C 0.5789(9) 0.4884(6) 0.5968(3) 0.032(3) Uani 1 1 d . . . . .
H40 H 0.631848 0.493924 0.613822 0.039 Uiso 1 1 calc R U . . .
C41 C 0.4760(10) 0.5167(6) 0.6073(3) 0.032(3) Uani 1 1 d . . . . .
H41 H 0.418936 0.500749 0.593513 0.039 Uiso 1 1 calc R U . . .
C42 C 0.4784(10) 0.5872(7) 0.6058(3) 0.036(3) Uani 1 1 d . . . . .
H42 H 0.531142 0.603674 0.620895 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5064(10) 0.6052(7) 0.5728(3) 0.037(3) Uani 1 1 d . . . . .
H43 H 0.458797 0.583705 0.557782 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3590(12) 0.4810(9) 0.6459(4) 0.052(4) Uani 1 1 d . . . . .
C45 C 0.3405(16) 0.4823(11) 0.6805(4) 0.067(5) Uani 1 1 d . . . . .
H45A H 0.276694 0.505403 0.684948 0.100 Uiso 1 1 calc R U . . .
H45B H 0.399065 0.502686 0.691011 0.100 Uiso 1 1 calc R U . . .
H45C H 0.333678 0.439713 0.688396 0.100 Uiso 1 1 calc R U . . .
C46 C 0.3661(12) 0.6370(8) 0.6432(4) 0.044(3) Uani 1 1 d . . . . .
C47 C 0.2547(13) 0.6525(10) 0.6488(5) 0.060(5) Uani 1 1 d . . . . .
H47A H 0.222759 0.666267 0.629111 0.090 Uiso 1 1 calc R U . . .
H47B H 0.249944 0.685800 0.664517 0.090 Uiso 1 1 calc R U . . .
H47C H 0.218432 0.615588 0.656648 0.090 Uiso 1 1 calc R U . . .
C48 C 0.5010(12) 0.6749(7) 0.5672(3) 0.042(3) Uani 1 1 d . . . . .
H48A H 0.531930 0.684800 0.546484 0.051 Uiso 1 1 calc R U . . .
H48B H 0.427612 0.688304 0.566897 0.051 Uiso 1 1 calc R U . . .
C49 C 0.5028(13) 0.7503(8) 0.6086(4) 0.050(4) Uani 1 1 d . . . . .
C50 C 0.5688(15) 0.7838(7) 0.6309(4) 0.051(4) Uani 1 1 d . . . . .
H50A H 0.600286 0.819608 0.620335 0.076 Uiso 1 1 calc R U . . .
H50B H 0.623451 0.756027 0.638552 0.076 Uiso 1 1 calc R U . . .
H50C H 0.526840 0.798166 0.648692 0.076 Uiso 1 1 calc R U . . .
U3 U 0.94105(3) 0.50611(2) 0.66838(2) 0.03157(10) Uani 1 1 d . . . . .
U4 U 1.07846(3) 0.39756(2) 0.73031(2) 0.02963(9) Uani 1 1 d . . . . .
S3 S 0.7139(3) 0.5841(2) 0.68560(11) 0.0500(9) Uani 1 1 d . . . . .
O26 O 1.0512(8) 0.5511(5) 0.6800(2) 0.042(2) Uani 1 1 d . . . . .
O27 O 0.8258(8) 0.4627(6) 0.6566(2) 0.044(2) Uani 1 1 d . . . . .
O28 O 0.9167(8) 0.5738(5) 0.6287(2) 0.042(2) Uani 1 1 d . . . . .
O29 O 0.8321(8) 0.5814(5) 0.6922(2) 0.042(2) Uani 1 1 d . . . . .
O30 O 1.0374(7) 0.4124(4) 0.67485(19) 0.0314(18) Uani 1 1 d . . . . .
O31 O 0.9309(6) 0.4595(4) 0.7204(2) 0.0312(18) Uani 1 1 d . . . . .
O32 O 1.1565(6) 0.4662(5) 0.7307(2) 0.034(2) Uani 1 1 d . . . . .
O33 O 1.0039(7) 0.3279(5) 0.7309(2) 0.039(2) Uani 1 1 d . . . . .
O34 O 1.1593(7) 0.3665(5) 0.7756(2) 0.036(2) Uani 1 1 d . . . . .
O35 O 1.2234(7) 0.3457(5) 0.7089(2) 0.036(2) Uani 1 1 d . . . . .
O36 O 0.7598(6) 0.4873(5) 0.7349(2) 0.036(2) Uani 1 1 d . . . . .
O37 O 0.5492(7) 0.4777(6) 0.7337(2) 0.045(2) Uani 1 1 d . . . . .
O38 O 0.4412(10) 0.4013(7) 0.7480(3) 0.064(3) Uani 1 1 d . . . . .
O39 O 0.6670(8) 0.3387(5) 0.7629(2) 0.040(2) Uani 1 1 d . . . . .
O40 O 0.5761(10) 0.3521(6) 0.8077(3) 0.058(3) Uani 1 1 d . . . . .
O41 O 0.8210(7) 0.3803(5) 0.8115(2) 0.036(2) Uani 1 1 d . . . . .
O42 O 0.8473(18) 0.2789(7) 0.8035(3) 0.096(6) Uani 1 1 d . . . . .
O43 O 1.1053(8) 0.3210(4) 0.6523(2) 0.036(2) Uani 1 1 d . . . . .
O44 O 1.1139(8) 0.2015(5) 0.6294(3) 0.046(2) Uani 1 1 d . . . . .
O45 O 1.0027(9) 0.1437(6) 0.6013(3) 0.052(3) Uani 1 1 d . . . . .
O46 O 0.8825(8) 0.2759(5) 0.6054(2) 0.037(2) Uani 1 1 d . . . . .
O47 O 0.9290(11) 0.2515(8) 0.5561(3) 0.070(4) Uani 1 1 d . . . . .
O48 O 0.9604(7) 0.3890(5) 0.5743(2) 0.039(2) Uani 1 1 d . . . . .
O49 O 0.7940(10) 0.4131(10) 0.5813(3) 0.091(6) Uani 1 1 d . . . . .
N3 N 1.0435(8) 0.4748(5) 0.6203(2) 0.033(2) Uani 1 1 d . . . . .
N4 N 0.9935(8) 0.4424(5) 0.7782(2) 0.030(2) Uani 1 1 d . . . . .
C51 C 0.9854(12) 0.6041(8) 0.6116(3) 0.046(3) Uani 1 1 d . . . . .
C52 C 0.9667(16) 0.6701(9) 0.6070(4) 0.061(5) Uani 1 1 d . . . . .
H52 H 0.908690 0.689393 0.616712 0.073 Uiso 1 1 calc R U . . .
C53 C 1.0321(14) 0.7042(8) 0.5889(4) 0.054(4) Uani 1 1 d . . . . .
H53 H 1.022437 0.747893 0.587799 0.065 Uiso 1 1 calc R U . . .
C54 C 1.1153(13) 0.6768(8) 0.5713(4) 0.049(4) Uani 1 1 d . . . . .
C55 C 1.1740(15) 0.7127(9) 0.5508(5) 0.059(4) Uani 1 1 d . . . . .
H55 H 1.161067 0.755968 0.548918 0.071 Uiso 1 1 calc R U . . .
C56 C 1.2503(13) 0.6855(9) 0.5334(4) 0.054(4) Uani 1 1 d . . . . .
H56 H 1.291869 0.710228 0.519835 0.064 Uiso 1 1 calc R U . . .
C57 C 1.2679(12) 0.6214(8) 0.5352(4) 0.046(3) Uani 1 1 d . . . . .
H57 H 1.319164 0.602560 0.522268 0.055 Uiso 1 1 calc R U . . .
C58 C 1.2112(12) 0.5861(8) 0.5556(3) 0.042(3) Uani 1 1 d . . . . .
H58 H 1.226116 0.543034 0.557320 0.051 Uiso 1 1 calc R U . . .
C59 C 1.1314(11) 0.6115(7) 0.5742(3) 0.040(3) Uani 1 1 d . . . . .
C60 C 1.0661(11) 0.5761(6) 0.5955(3) 0.035(3) Uani 1 1 d . . . . .
C61 C 1.0816(11) 0.5110(6) 0.5988(3) 0.036(3) Uani 1 1 d . . . . .
H61 H 1.124675 0.491783 0.583470 0.043 Uiso 1 1 calc R U . . .
C62 C 0.6619(18) 0.6193(11) 0.7193(5) 0.077(6) Uani 1 1 d . . . . .
H62A H 0.646159 0.587405 0.735045 0.116 Uiso 1 1 calc R U . . .
H62B H 0.598178 0.641490 0.713689 0.116 Uiso 1 1 calc R U . . .
H62C H 0.712336 0.648731 0.727985 0.116 Uiso 1 1 calc R U . . .
C63 C 0.7018(16) 0.6492(10) 0.6591(6) 0.071(6) Uani 1 1 d . . . . .
H63A H 0.735097 0.685719 0.668442 0.106 Uiso 1 1 calc R U . . .
H63B H 0.628273 0.657977 0.655419 0.106 Uiso 1 1 calc R U . . .
H63C H 0.735545 0.639188 0.639055 0.106 Uiso 1 1 calc R U . . .
C64 C 1.1008(10) 0.3874(6) 0.6518(3) 0.034(3) Uani 1 1 d . . . . .
H64 H 1.172618 0.403479 0.655371 0.040 Uiso 1 1 calc R U . . .
C65 C 1.0650(11) 0.4093(6) 0.6186(3) 0.035(3) Uani 1 1 d . . . . .
H65 H 1.122682 0.402396 0.603245 0.042 Uiso 1 1 calc R U . . .
C66 C 0.9711(10) 0.3743(6) 0.6076(3) 0.030(3) Uani 1 1 d . . . . .
H66 H 0.908589 0.389243 0.619276 0.036 Uiso 1 1 calc R U . . .
C67 C 0.9803(11) 0.3063(7) 0.6110(3) 0.036(3) Uani 1 1 d . . . . .
H67 H 1.033503 0.290147 0.595964 0.043 Uiso 1 1 calc R U . . .
C68 C 1.0114(10) 0.2896(6) 0.6448(3) 0.034(3) Uani 1 1 d . . . . .
H68 H 0.955861 0.304328 0.659431 0.041 Uiso 1 1 calc R U . . .
C69 C 0.8653(11) 0.4087(8) 0.5644(4) 0.046(4) Uani 1 1 d . . . . .
C70 C 0.8671(13) 0.4226(9) 0.5301(4) 0.052(4) Uani 1 1 d . . . . .
H70A H 0.800967 0.410183 0.520662 0.079 Uiso 1 1 calc R U . . .
H70B H 0.923765 0.399605 0.520140 0.079 Uiso 1 1 calc R U . . .
H70C H 0.877638 0.467285 0.526990 0.079 Uiso 1 1 calc R U . . .
C71 C 0.8668(13) 0.2498(7) 0.5771(3) 0.044(3) Uani 1 1 d . . . . .
C72 C 0.7597(13) 0.2201(8) 0.5754(4) 0.050(4) Uani 1 1 d . . . . .
H72A H 0.711577 0.248645 0.564908 0.076 Uiso 1 1 calc R U . . .
H72B H 0.734792 0.211268 0.596707 0.076 Uiso 1 1 calc R U . . .
H72C H 0.763933 0.181310 0.563378 0.076 Uiso 1 1 calc R U . . .
C73 C 1.0298(12) 0.2214(7) 0.6507(3) 0.041(3) Uani 1 1 d . . . . .
H73A H 1.050066 0.214493 0.672863 0.049 Uiso 1 1 calc R U . . .
H73B H 0.965954 0.197431 0.646321 0.049 Uiso 1 1 calc R U . . .
C74 C 1.0871(13) 0.1634(7) 0.6054(4) 0.045(3) Uani 1 1 d . . . . .
C75 C 1.1781(16) 0.1504(9) 0.5840(4) 0.061(5) Uani 1 1 d . . . . .
H75A H 1.171158 0.108577 0.575046 0.091 Uiso 1 1 calc R U . . .
H75B H 1.242602 0.153001 0.596071 0.091 Uiso 1 1 calc R U . . .
H75C H 1.179400 0.181004 0.566918 0.091 Uiso 1 1 calc R U . . .
C76 C 1.1993(10) 0.4021(8) 0.7971(3) 0.038(3) Uani 1 1 d . . . . .
C77 C 1.3004(10) 0.3866(7) 0.8101(3) 0.037(3) Uani 1 1 d . . . . .
H77 H 1.335139 0.350461 0.802733 0.044 Uiso 1 1 calc R U . . .
C78 C 1.3459(10) 0.4221(7) 0.8322(3) 0.036(3) Uani 1 1 d . . . . .
H78 H 1.412093 0.410234 0.839944 0.044 Uiso 1 1 calc R U . . .
C79 C 1.2992(10) 0.4764(7) 0.8443(3) 0.037(3) Uani 1 1 d . . . . .
C80 C 1.3470(10) 0.5128(7) 0.8671(3) 0.037(3) Uani 1 1 d . . . . .
H80 H 1.412025 0.500004 0.875326 0.045 Uiso 1 1 calc R U . . .
C81 C 1.3026(12) 0.5670(8) 0.8780(4) 0.042(3) Uani 1 1 d . . . . .
H81 H 1.337020 0.591551 0.893336 0.051 Uiso 1 1 calc R U . . .
C82 C 1.2064(11) 0.5852(7) 0.8661(3) 0.038(3) Uani 1 1 d . . . . .
H82 H 1.175637 0.622712 0.873205 0.045 Uiso 1 1 calc R U . . .
C83 C 1.1559(10) 0.5495(7) 0.8443(3) 0.034(3) Uani 1 1 d . . . . .
H83 H 1.090023 0.562346 0.836745 0.041 Uiso 1 1 calc R U . . .
C84 C 1.1995(9) 0.4942(7) 0.8329(3) 0.034(3) Uani 1 1 d . . . . .
C85 C 1.1499(10) 0.4549(7) 0.8095(3) 0.034(3) Uani 1 1 d . . . . .
C86 C 1.0408(9) 0.4645(6) 0.8018(3) 0.034(3) Uani 1 1 d . . . . .
H86 H 1.001692 0.489743 0.815738 0.041 Uiso 1 1 calc R U . . .
C89 C 0.8684(9) 0.4864(6) 0.7432(3) 0.030(3) Uani 1 1 d . . . . .
H89 H 0.891208 0.530513 0.745695 0.036 Uiso 1 1 calc R U . . .
C90 C 0.8817(10) 0.4548(7) 0.7747(3) 0.034(3) Uani 1 1 d . . . . .
H90 H 0.859000 0.483838 0.791758 0.041 Uiso 1 1 calc R U . . .
C91 C 0.8230(10) 0.3934(7) 0.7780(3) 0.035(3) Uani 1 1 d . . . . .
H91 H 0.860911 0.359696 0.766675 0.042 Uiso 1 1 calc R U . . .
C92 C 0.7131(10) 0.3991(8) 0.7653(3) 0.037(3) Uani 1 1 d . . . . .
H92 H 0.670744 0.425917 0.779545 0.044 Uiso 1 1 calc R U . . .
C93 C 0.7173(10) 0.4276(7) 0.7329(3) 0.037(3) Uani 1 1 d . . . . .
H93 H 0.763352 0.401559 0.719299 0.044 Uiso 1 1 calc R U . . .
C94 C 0.8335(15) 0.3220(8) 0.8216(4) 0.052(4) Uani 1 1 d . . . . .
C95 C 0.8274(14) 0.3185(8) 0.8562(4) 0.051(4) Uani 1 1 d . . . . .
H95A H 0.847767 0.358488 0.865334 0.076 Uiso 1 1 calc R U . . .
H95B H 0.874317 0.285924 0.863840 0.076 Uiso 1 1 calc R U . . .
H95C H 0.756234 0.308601 0.862546 0.076 Uiso 1 1 calc R U . . .
C96 C 0.5998(12) 0.3207(8) 0.7852(4) 0.047(3) Uani 1 1 d . . . . .
C97 C 0.5632(16) 0.2547(9) 0.7796(5) 0.064(5) Uani 1 1 d . . . . .
H97A H 0.566515 0.245312 0.757044 0.097 Uiso 1 1 calc R U . . .
H97B H 0.491518 0.250339 0.786952 0.097 Uiso 1 1 calc R U . . .
H97C H 0.607805 0.225792 0.791170 0.097 Uiso 1 1 calc R U . . .
C98 C 0.6117(11) 0.4335(7) 0.7168(3) 0.040(3) Uani 1 1 d . . . . .
H98A H 0.621063 0.447550 0.694771 0.048 Uiso 1 1 calc R U . . .
H98B H 0.576717 0.392605 0.716455 0.048 Uiso 1 1 calc R U . . .
C99 C 0.4638(12) 0.4561(9) 0.7476(4) 0.051(4) Uani 1 1 d . . . . .
C100 C 0.4026(11) 0.5072(10) 0.7628(4) 0.054(4) Uani 1 1 d . . . . .
H10A H 0.329445 0.503263 0.756900 0.082 Uiso 1 1 calc R U . . .
H10B H 0.429075 0.547500 0.755625 0.082 Uiso 1 1 calc R U . . .
H10C H 0.409349 0.504354 0.785720 0.082 Uiso 1 1 calc R U . . .
S4A S 1.2482(4) 0.2788(3) 0.70148(14) 0.0492(12) Uani 0.75 1 d . U P B 1
C87A C 1.3484(18) 0.2615(12) 0.7297(6) 0.062(5) Uani 0.75 1 d . U P B 1
H87A H 1.371033 0.218312 0.727082 0.093 Uiso 0.75 1 calc R U P B 1
H87B H 1.407416 0.289377 0.726382 0.093 Uiso 0.75 1 calc R U P B 1
H87C H 1.321281 0.267267 0.751079 0.093 Uiso 0.75 1 calc R U P B 1
C88A C 1.3256(19) 0.2772(15) 0.6676(7) 0.075(7) Uani 0.75 1 d . U P B 1
H88A H 1.342675 0.234023 0.662414 0.112 Uiso 0.75 1 calc R U P B 1
H88B H 1.287797 0.296095 0.650072 0.112 Uiso 0.75 1 calc R U P B 1
H88C H 1.389614 0.300473 0.671490 0.112 Uiso 0.75 1 calc R U P B 1
S4B S 1.3150(13) 0.2970(10) 0.7142(5) 0.065(4) Uani 0.25 1 d . U P B 2
C87B C 1.227(6) 0.223(4) 0.706(2) 0.071(10) Uani 0.25 1 d . U P B 2
H87D H 1.269452 0.185608 0.708146 0.107 Uiso 0.25 1 calc R U P B 2
H87E H 1.170594 0.222132 0.721404 0.107 Uiso 0.25 1 calc R U P B 2
H87F H 1.198828 0.225694 0.684758 0.107 Uiso 0.25 1 calc R U P B 2
C88B C 1.389(6) 0.322(4) 0.687(2) 0.074(10) Uani 0.25 1 d . U P B 2
H88D H 1.452159 0.296404 0.686071 0.111 Uiso 0.25 1 calc R U P B 2
H88E H 1.352707 0.318168 0.666427 0.111 Uiso 0.25 1 calc R U P B 2
H88F H 1.406934 0.365058 0.690588 0.111 Uiso 0.25 1 calc R U P B 2
S5 S 1.0469(6) 0.6538(4) 0.7743(2) 0.120(3) Uani 1 1 d . U . . .
O50 O 0.9744(14) 0.6074(12) 0.7905(6) 0.129(7) Uani 1 1 d . U . . .
C101 C 0.981(3) 0.6872(17) 0.7425(10) 0.140(10) Uani 1 1 d . U . . .
H10D H 0.973146 0.656204 0.725770 0.209 Uiso 1 1 calc R U . . .
H10E H 1.021398 0.722508 0.734476 0.209 Uiso 1 1 calc R U . . .
H10F H 0.913009 0.701515 0.749410 0.209 Uiso 1 1 calc R U . . .
C102 C 1.132(2) 0.6071(13) 0.7530(7) 0.108(8) Uani 1 1 d . U . . .
H10G H 1.156221 0.572831 0.766302 0.162 Uiso 1 1 calc R U . . .
H10H H 1.191923 0.631976 0.746211 0.162 Uiso 1 1 calc R U . . .
H10I H 1.096701 0.590340 0.734455 0.162 Uiso 1 1 calc R U . . .
O11 O 0.4638(12) 0.7191(7) 0.4854(4) 0.068(3) Uani 1 1 d G . . . .
H11A H 0.409595 0.713164 0.474480 0.102 Uiso 1 1 d G U . . .
H11B H 0.488150 0.682860 0.488452 0.102 Uiso 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 U2 102.7(3) . . ?
O1 U1 O3 86.8(4) . . ?
O1 U1 O4 92.6(4) . . ?
O1 U1 O5 87.0(4) . . ?
O1 U1 O6 92.7(4) . . ?
O1 U1 N1 94.6(4) . . ?
O2 U1 U2 78.4(3) . . ?
O2 U1 O1 178.9(4) . . ?
O2 U1 O3 92.1(4) . . ?
O2 U1 O4 87.3(4) . . ?
O2 U1 O5 94.1(4) . . ?
O2 U1 O6 88.1(4) . . ?
O2 U1 N1 84.9(4) . . ?
O3 U1 U2 165.9(3) . . ?
O3 U1 O4 78.6(4) . . ?
O3 U1 O5 158.7(3) . . ?
O3 U1 O6 134.6(3) . . ?
O3 U1 N1 68.8(4) . . ?
O4 U1 U2 110.9(3) . . ?
O4 U1 O5 81.4(3) . . ?
O4 U1 O6 146.6(3) . . ?
O4 U1 N1 146.1(4) . . ?
O5 U1 U2 34.5(2) . . ?
O5 U1 N1 132.1(3) . . ?
O6 U1 U2 35.9(2) . . ?
O6 U1 O5 66.0(3) . . ?
O6 U1 N1 66.1(4) . . ?
N1 U1 U2 99.7(3) . . ?
O5 U2 U1 35.5(2) . . ?
O5 U2 O6 65.6(3) . . ?
O5 U2 N2 66.2(3) . . ?
O6 U2 U1 34.5(2) . . ?
O6 U2 N2 131.6(3) . . ?
O7 U2 U1 102.7(4) . . ?
O7 U2 O5 92.5(4) . . ?
O7 U2 O6 87.3(4) . . ?
O7 U2 O9 89.7(5) . . ?
O7 U2 O10 91.9(5) . . ?
O7 U2 N2 91.8(4) . . ?
O8 U2 U1 78.5(4) . . ?
O8 U2 O5 89.1(4) . . ?
O8 U2 O6 93.1(4) . . ?
O8 U2 O7 178.4(5) . . ?
O8 U2 O9 89.3(5) . . ?
O8 U2 O10 86.7(5) . . ?
O8 U2 N2 89.0(4) . . ?
O9 U2 U1 163.7(3) . . ?
O9 U2 O5 135.0(3) . . ?
O9 U2 O6 159.4(4) . . ?
O9 U2 O10 78.0(4) . . ?
O9 U2 N2 68.8(4) . . ?
O10 U2 U1 111.6(3) . . ?
O10 U2 O5 146.7(4) . . ?
O10 U2 O6 81.7(4) . . ?
O10 U2 N2 146.6(4) . . ?
N2 U2 U1 99.9(3) . . ?
O4 S1 C12 101.3(8) . . ?
O4 S1 C13 102.1(9) . . ?
C13 S1 C12 96.7(12) . . ?
O10 S2 C37 112.8(10) . . ?
O10 S2 C38 104.3(11) . . ?
C38 S2 C37 95.0(11) . . ?
C1 O3 U1 129.4(9) . . ?
S1 O4 U1 129.7(6) . . ?
U2 O5 U1 110.0(3) . . ?
C39 O5 U1 122.4(7) . . ?
C39 O5 U2 125.2(8) . . ?
U1 O6 U2 109.6(4) . . ?
C14 O6 U1 124.0(8) . . ?
C14 O6 U2 122.7(8) . . ?
C26 O9 U2 139.3(11) . . ?
S2 O10 U2 135.4(9) . . ?
C19 O13 C16 119.2(12) . . ?
C18 O14 C14 111.1(10) . . ?
C21 O15 C17 117.5(11) . . ?
C24 O17 C23 115.8(12) . . ?
C43 O19 C39 113.3(10) . . ?
C49 O20 C48 117.7(13) . . ?
C46 O22 C42 117.0(11) . . ?
C44 O24 C41 116.1(11) . . ?
C11 N1 U1 127.9(9) . . ?
C11 N1 C15 118.1(11) . . ?
C15 N1 U1 113.8(8) . . ?
C36 N2 U2 130.3(9) . . ?
C36 N2 C40 115.7(11) . . ?
C40 N2 U2 114.0(8) . . ?
O3 C1 C2 118.4(14) . . ?
O3 C1 C10 123.1(12) . . ?
C10 C1 C2 118.0(13) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(15) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(14) . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.0(14) . . ?
C5 C4 C9 122.1(15) . . ?
C9 C4 C3 118.9(14) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(14) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(14) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(15) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(14) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C8 116.3(14) . . ?
C4 C9 C10 119.8(14) . . ?
C8 C9 C10 123.9(13) . . ?
C1 C10 C9 120.7(12) . . ?
C1 C10 C11 118.4(12) . . ?
C9 C10 C11 120.9(12) . . ?
N1 C11 C10 126.2(12) . . ?
N1 C11 H11 116.9 . . ?
C10 C11 H11 116.9 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 O14 113.9(11) . . ?
O6 C14 H14 107.3 . . ?
O6 C14 C15 111.0(11) . . ?
O14 C14 H14 107.3 . . ?
O14 C14 C15 109.7(10) . . ?
C15 C14 H14 107.3 . . ?
N1 C15 C14 107.3(11) . . ?
N1 C15 H15 109.1 . . ?
N1 C15 C16 108.4(11) . . ?
C14 C15 H15 109.1 . . ?
C16 C15 C14 113.8(11) . . ?
C16 C15 H15 109.1 . . ?
O13 C16 C15 105.5(10) . . ?
O13 C16 H16 109.6 . . ?
O13 C16 C17 110.3(10) . . ?
C15 C16 H16 109.6 . . ?
C15 C16 C17 112.1(11) . . ?
C17 C16 H16 109.6 . . ?
O15 C17 C16 110.1(11) . . ?
O15 C17 H17 110.9 . . ?
O15 C17 C18 106.3(11) . . ?
C16 C17 H17 110.9 . . ?
C16 C17 C18 107.7(10) . . ?
C18 C17 H17 110.9 . . ?
O14 C18 C17 109.5(11) . . ?
O14 C18 H18 108.7 . . ?
O14 C18 C23 107.7(10) . . ?
C17 C18 H18 108.7 . . ?
C17 C18 C23 113.4(11) . . ?
C23 C18 H18 108.7 . . ?
O12 C19 O13 125.2(15) . . ?
O12 C19 C20 124.6(15) . . ?
O13 C19 C20 110.1(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O15 C21 C22 109.8(13) . . ?
O16 C21 O15 124.4(14) . . ?
O16 C21 C22 125.8(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O17 C23 C18 110.5(11) . . ?
O17 C23 H23A 109.6 . . ?
O17 C23 H23B 109.6 . . ?
C18 C23 H23A 109.6 . . ?
C18 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O17 C24 C25 110.8(13) . . ?
O18 C24 O17 125.2(14) . . ?
O18 C24 C25 124.0(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O9 C26 C27 118.3(15) . . ?
O9 C26 C35 124.4(14) . . ?
C35 C26 C27 117.2(14) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.5(17) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(15) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 121.5(15) . . ?
C28 C29 C34 119.8(13) . . ?
C30 C29 C34 118.6(16) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(17) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(16) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(18) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.3(17) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C29 117.7(13) . . ?
C33 C34 C35 124.6(15) . . ?
C35 C34 C29 117.7(14) . . ?
C26 C35 C34 121.4(14) . . ?
C26 C35 C36 118.7(12) . . ?
C34 C35 C36 119.3(13) . . ?
N2 C36 C35 127.5(13) . . ?
N2 C36 H36 116.3 . . ?
C35 C36 H36 116.3 . . ?
S2 C37 H37A 109.5 . . ?
S2 C37 H37B 109.5 . . ?
S2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 C38 H38A 109.5 . . ?
S2 C38 H38B 109.5 . . ?
S2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 O19 113.0(10) . . ?
O5 C39 H39 107.5 . . ?
O5 C39 C40 111.3(11) . . ?
O19 C39 H39 107.5 . . ?
O19 C39 C40 109.8(11) . . ?
C40 C39 H39 107.5 . . ?
N2 C40 C39 108.8(11) . . ?
N2 C40 H40 109.7 . . ?
N2 C40 C41 107.0(10) . . ?
C39 C40 H40 109.7 . . ?
C41 C40 C39 111.8(10) . . ?
C41 C40 H40 109.7 . . ?
O24 C41 C40 108.5(10) . . ?
O24 C41 H41 109.5 . . ?
O24 C41 C42 108.3(10) . . ?
C40 C41 H41 109.5 . . ?
C42 C41 C40 111.6(11) . . ?
C42 C41 H41 109.5 . . ?
O22 C42 C41 107.9(11) . . ?
O22 C42 H42 110.1 . . ?
O22 C42 C43 111.1(11) . . ?
C41 C42 H42 110.1 . . ?
C43 C42 C41 107.6(11) . . ?
C43 C42 H42 110.1 . . ?
O19 C43 C42 106.8(11) . . ?
O19 C43 H43 109.2 . . ?
O19 C43 C48 109.3(12) . . ?
C42 C43 H43 109.2 . . ?
C42 C43 C48 113.1(12) . . ?
C48 C43 H43 109.2 . . ?
O24 C44 C45 110.8(15) . . ?
O25 C44 O24 124.1(15) . . ?
O25 C44 C45 125.1(15) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O22 C46 C47 109.7(14) . . ?
O23 C46 O22 124.7(14) . . ?
O23 C46 C47 125.6(15) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O20 C48 C43 110.8(11) . . ?
O20 C48 H48A 109.5 . . ?
O20 C48 H48B 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
O20 C49 C50 112.2(15) . . ?
O21 C49 O20 123.6(17) . . ?
O21 C49 C50 124.2(16) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O26 U3 U4 77.2(3) . . ?
O26 U3 O27 178.0(5) . . ?
O26 U3 O28 88.1(4) . . ?
O26 U3 O29 89.0(4) . . ?
O26 U3 O30 90.7(4) . . ?
O26 U3 O31 90.9(4) . . ?
O26 U3 N3 87.2(4) . . ?
O27 U3 U4 104.2(3) . . ?
O27 U3 O28 90.7(4) . . ?
O27 U3 O29 89.1(4) . . ?
O27 U3 O30 91.3(4) . . ?
O27 U3 O31 89.6(4) . . ?
O27 U3 N3 93.9(4) . . ?
O28 U3 U4 161.3(3) . . ?
O28 U3 O29 78.2(4) . . ?
O28 U3 O30 135.0(3) . . ?
O28 U3 O31 160.2(3) . . ?
O28 U3 N3 68.9(4) . . ?
O29 U3 U4 112.7(2) . . ?
O29 U3 O30 146.8(3) . . ?
O29 U3 O31 82.1(3) . . ?
O29 U3 N3 147.0(4) . . ?
O30 U3 U4 35.6(2) . . ?
O30 U3 O31 64.8(3) . . ?
O30 U3 N3 66.1(3) . . ?
O31 U3 U4 34.14(19) . . ?
O31 U3 N3 130.8(3) . . ?
N3 U3 U4 98.4(2) . . ?
O30 U4 U3 34.8(2) . . ?
O30 U4 N4 129.8(3) . . ?
O31 U4 U3 35.3(2) . . ?
O31 U4 O30 65.0(3) . . ?
O31 U4 N4 64.8(3) . . ?
O32 U4 U3 76.7(3) . . ?
O32 U4 O30 91.4(4) . . ?
O32 U4 O31 89.4(3) . . ?
O32 U4 O34 88.7(4) . . ?
O32 U4 O35 87.1(4) . . ?
O32 U4 N4 85.4(4) . . ?
O33 U4 U3 105.4(3) . . ?
O33 U4 O30 90.4(4) . . ?
O33 U4 O31 92.4(4) . . ?
O33 U4 O32 177.9(4) . . ?
O33 U4 O34 89.3(4) . . ?
O33 U4 O35 92.0(4) . . ?
O33 U4 N4 94.4(4) . . ?
O34 U4 U3 160.0(3) . . ?
O34 U4 O30 161.9(3) . . ?
O34 U4 O31 133.0(3) . . ?
O34 U4 O35 79.9(3) . . ?
O34 U4 N4 68.2(3) . . ?
O35 U4 U3 112.3(2) . . ?
O35 U4 O30 82.0(3) . . ?
O35 U4 O31 146.8(3) . . ?
O35 U4 N4 147.4(3) . . ?
N4 U4 U3 96.7(2) . . ?
O29 S3 C62 104.1(9) . . ?
O29 S3 C63 103.1(8) . . ?
C62 S3 C63 98.1(12) . . ?
C51 O28 U3 129.8(9) . . ?
S3 O29 U3 121.9(6) . . ?
U3 O30 U4 109.6(3) . . ?
C64 O30 U3 123.7(7) . . ?
C64 O30 U4 120.3(7) . . ?
U4 O31 U3 110.6(3) . . ?
C89 O31 U3 119.6(7) . . ?
C89 O31 U4 125.4(7) . . ?
C76 O34 U4 126.9(9) . . ?
S4A O35 U4 134.5(6) . . ?
S4B O35 U4 147.5(10) . . ?
C93 O36 C89 112.5(10) . . ?
C99 O37 C98 117.0(14) . . ?
C96 O39 C92 118.7(12) . . ?
C94 O41 C91 119.7(12) . . ?
C68 O43 C64 116.0(10) . . ?
C74 O44 C73 116.7(12) . . ?
C71 O46 C67 118.1(11) . . ?
C69 O48 C66 116.9(11) . . ?
C61 N3 U3 127.4(9) . . ?
C61 N3 C65 118.6(11) . . ?
C65 N3 U3 113.9(8) . . ?
C86 N4 U4 125.2(8) . . ?
C86 N4 C90 118.9(11) . . ?
C90 N4 U4 114.6(8) . . ?
O28 C51 C52 116.5(14) . . ?
O28 C51 C60 124.2(15) . . ?
C60 C51 C52 119.0(15) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(16) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 118.8 . . ?
C52 C53 C54 122.5(16) . . ?
C54 C53 H53 118.8 . . ?
C55 C54 C53 120.3(17) . . ?
C55 C54 C59 121.5(16) . . ?
C59 C54 C53 118.1(15) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(18) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.7(16) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.7(16) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 118.9 . . ?
C57 C58 C59 122.1(16) . . ?
C59 C58 H58 118.9 . . ?
C54 C59 C60 119.0(14) . . ?
C58 C59 C54 116.2(14) . . ?
C58 C59 C60 124.8(14) . . ?
C51 C60 C59 121.1(14) . . ?
C51 C60 C61 119.1(14) . . ?
C61 C60 C59 119.8(13) . . ?
N3 C61 C60 127.4(13) . . ?
N3 C61 H61 116.3 . . ?
C60 C61 H61 116.3 . . ?
S3 C62 H62A 109.5 . . ?
S3 C62 H62B 109.5 . . ?
S3 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
S3 C63 H63A 109.5 . . ?
S3 C63 H63B 109.5 . . ?
S3 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O30 C64 O43 113.7(11) . . ?
O30 C64 H64 107.9 . . ?
O30 C64 C65 110.3(10) . . ?
O43 C64 H64 107.9 . . ?
O43 C64 C65 109.1(10) . . ?
C65 C64 H64 107.9 . . ?
N3 C65 C64 107.8(10) . . ?
N3 C65 H65 108.9 . . ?
N3 C65 C66 110.7(11) . . ?
C64 C65 H65 108.9 . . ?
C66 C65 C64 111.6(11) . . ?
C66 C65 H65 108.9 . . ?
O48 C66 C65 105.6(11) . . ?
O48 C66 H66 109.6 . . ?
O48 C66 C67 108.6(10) . . ?
C65 C66 H66 109.6 . . ?
C67 C66 C65 113.8(11) . . ?
C67 C66 H66 109.6 . . ?
O46 C67 C66 111.3(11) . . ?
O46 C67 H67 109.7 . . ?
O46 C67 C68 106.0(11) . . ?
C66 C67 H67 109.7 . . ?
C66 C67 C68 110.3(11) . . ?
C68 C67 H67 109.7 . . ?
O43 C68 C67 108.6(11) . . ?
O43 C68 H68 108.7 . . ?
O43 C68 C73 106.9(11) . . ?
C67 C68 H68 108.7 . . ?
C73 C68 C67 115.1(11) . . ?
C73 C68 H68 108.7 . . ?
O48 C69 C70 110.5(14) . . ?
O49 C69 O48 122.9(14) . . ?
O49 C69 C70 126.5(14) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O46 C71 C72 110.9(14) . . ?
O47 C71 O46 123.5(15) . . ?
O47 C71 C72 125.5(15) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O44 C73 C68 107.4(12) . . ?
O44 C73 H73A 110.2 . . ?
O44 C73 H73B 110.2 . . ?
C68 C73 H73A 110.2 . . ?
C68 C73 H73B 110.2 . . ?
H73A C73 H73B 108.5 . . ?
O44 C74 C75 111.5(15) . . ?
O45 C74 O44 124.3(15) . . ?
O45 C74 C75 124.1(16) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O34 C76 C77 119.1(14) . . ?
O34 C76 C85 124.0(12) . . ?
C85 C76 C77 116.9(13) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 C76 121.6(14) . . ?
C78 C77 H77 119.2 . . ?
C77 C78 H78 118.7 . . ?
C77 C78 C79 122.6(13) . . ?
C79 C78 H78 118.7 . . ?
C78 C79 C84 118.9(14) . . ?
C80 C79 C78 122.1(13) . . ?
C80 C79 C84 119.0(14) . . ?
C79 C80 H80 119.1 . . ?
C81 C80 C79 121.8(13) . . ?
C81 C80 H80 119.1 . . ?
C80 C81 H81 120.5 . . ?
C80 C81 C82 119.0(14) . . ?
C82 C81 H81 120.5 . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.7(14) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 119.3 . . ?
C82 C83 C84 121.3(13) . . ?
C84 C83 H83 119.3 . . ?
C79 C84 C85 118.2(13) . . ?
C83 C84 C79 118.2(14) . . ?
C83 C84 C85 123.6(12) . . ?
C76 C85 C84 121.8(12) . . ?
C76 C85 C86 117.9(13) . . ?
C84 C85 C86 119.7(12) . . ?
N4 C86 C85 126.1(12) . . ?
N4 C86 H86 116.9 . . ?
C85 C86 H86 116.9 . . ?
O31 C89 O36 113.5(10) . . ?
O31 C89 H89 107.4 . . ?
O31 C89 C90 111.4(10) . . ?
O36 C89 H89 107.4 . . ?
O36 C89 C90 109.4(10) . . ?
C90 C89 H89 107.4 . . ?
N4 C90 C89 106.4(10) . . ?
N4 C90 H90 109.1 . . ?
N4 C90 C91 108.5(11) . . ?
C89 C90 H90 109.1 . . ?
C89 C90 C91 114.5(11) . . ?
C91 C90 H90 109.1 . . ?
O41 C91 C90 105.5(11) . . ?
O41 C91 H91 109.9 . . ?
O41 C91 C92 110.4(10) . . ?
C90 C91 H91 109.9 . . ?
C92 C91 C90 111.0(12) . . ?
C92 C91 H91 109.9 . . ?
O39 C92 C91 109.8(12) . . ?
O39 C92 H92 109.8 . . ?
O39 C92 C93 108.7(11) . . ?
C91 C92 H92 109.8 . . ?
C93 C92 C91 109.0(10) . . ?
C93 C92 H92 109.8 . . ?
O36 C93 C92 109.3(12) . . ?
O36 C93 H93 108.6 . . ?
O36 C93 C98 107.5(12) . . ?
C92 C93 H93 108.6 . . ?
C92 C93 C98 114.2(12) . . ?
C98 C93 H93 108.6 . . ?
O41 C94 C95 111.3(15) . . ?
O42 C94 O41 122.0(16) . . ?
O42 C94 C95 126.7(17) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O39 C96 C97 111.1(15) . . ?
O40 C96 O39 124.0(15) . . ?
O40 C96 C97 124.7(16) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O37 C98 C93 109.3(11) . . ?
O37 C98 H98A 109.8 . . ?
O37 C98 H98B 109.8 . . ?
C93 C98 H98A 109.8 . . ?
C93 C98 H98B 109.8 . . ?
H98A C98 H98B 108.3 . . ?
O37 C99 C100 111.6(16) . . ?
O38 C99 O37 122.8(17) . . ?
O38 C99 C100 125.5(16) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O35 S4A C87A 102.2(9) . . ?
O35 S4A C88A 108.1(12) . . ?
C88A S4A C87A 97.7(12) . . ?
S4A C87A H87A 109.5 . . ?
S4A C87A H87B 109.5 . . ?
S4A C87A H87C 109.5 . . ?
H87A C87A H87B 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
S4A C88A H88A 109.5 . . ?
S4A C88A H88B 109.5 . . ?
S4A C88A H88C 109.5 . . ?
H88A C88A H88B 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
O35 S4B C87B 95(3) . . ?
O35 S4B C88B 97(3) . . ?
C88B S4B C87B 119(4) . . ?
S4B C87B H87D 109.5 . . ?
S4B C87B H87E 109.5 . . ?
S4B C87B H87F 109.5 . . ?
H87D C87B H87E 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
S4B C88B H88D 109.5 . . ?
S4B C88B H88E 109.5 . . ?
S4B C88B H88F 109.5 . . ?
H88D C88B H88E 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
O50 S5 C101 108.7(17) . . ?
O50 S5 C102 104.1(13) . . ?
C102 S5 C101 98.1(17) . . ?
S5 C101 H10D 109.5 . . ?
S5 C101 H10E 109.5 . . ?
S5 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
S5 C102 H10G 109.5 . . ?
S5 C102 H10H 109.5 . . ?
S5 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H11A O11 H11B 104.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 3.9320(6) . ?
U1 O1 1.793(10) . ?
U1 O2 1.776(9) . ?
U1 O3 2.270(9) . ?
U1 O4 2.352(10) . ?
U1 O5 2.429(8) . ?
U1 O6 2.362(9) . ?
U1 N1 2.493(11) . ?
U2 O5 2.370(9) . ?
U2 O6 2.450(10) . ?
U2 O7 1.815(12) . ?
U2 O8 1.782(12) . ?
U2 O9 2.276(10) . ?
U2 O10 2.338(11) . ?
U2 N2 2.524(11) . ?
S1 O4 1.554(11) . ?
S1 C12 1.79(2) . ?
S1 C13 1.764(19) . ?
S2 O10 1.613(14) . ?
S2 C37 1.82(2) . ?
S2 C38 1.68(3) . ?
O3 C1 1.304(17) . ?
O5 C39 1.389(15) . ?
O6 C14 1.399(16) . ?
O9 C26 1.278(19) . ?
O12 C19 1.21(2) . ?
O13 C16 1.439(15) . ?
O13 C19 1.335(18) . ?
O14 C14 1.438(15) . ?
O14 C18 1.429(17) . ?
O15 C17 1.432(17) . ?
O15 C21 1.346(16) . ?
O16 C21 1.182(18) . ?
O17 C23 1.460(17) . ?
O17 C24 1.344(17) . ?
O18 C24 1.205(19) . ?
O19 C39 1.431(16) . ?
O19 C43 1.430(16) . ?
O20 C48 1.455(17) . ?
O20 C49 1.342(19) . ?
O21 C49 1.20(2) . ?
O22 C42 1.440(16) . ?
O22 C46 1.375(17) . ?
O23 C46 1.20(2) . ?
O24 C41 1.431(16) . ?
O24 C44 1.349(17) . ?
O25 C44 1.20(2) . ?
N1 C11 1.283(17) . ?
N1 C15 1.478(17) . ?
N2 C36 1.284(17) . ?
N2 C40 1.466(18) . ?
C1 C2 1.43(2) . ?
C1 C10 1.42(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.38(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.45(2) . ?
C4 C5 1.39(2) . ?
C4 C9 1.40(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.40(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.35(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.42(2) . ?
C9 C10 1.44(2) . ?
C10 C11 1.457(18) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.511(19) . ?
C15 H15 1.0000 . ?
C15 C16 1.504(18) . ?
C16 H16 1.0000 . ?
C16 C17 1.518(17) . ?
C17 H17 1.0000 . ?
C17 C18 1.526(18) . ?
C18 H18 1.0000 . ?
C18 C23 1.531(18) . ?
C19 C20 1.52(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.51(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.51(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.43(2) . ?
C26 C35 1.42(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.37(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.39(2) . ?
C29 C30 1.42(2) . ?
C29 C34 1.45(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.37(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.41(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.36(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.41(2) . ?
C34 C35 1.443(18) . ?
C35 C36 1.449(19) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.549(17) . ?
C40 H40 1.0000 . ?
C40 C41 1.527(17) . ?
C41 H41 1.0000 . ?
C41 C42 1.519(19) . ?
C42 H42 1.0000 . ?
C42 C43 1.498(19) . ?
C43 H43 1.0000 . ?
C43 C48 1.52(2) . ?
C44 C45 1.49(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.49(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.46(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
U3 U4 3.9394(6) . ?
U3 O26 1.788(11) . ?
U3 O27 1.825(11) . ?
U3 O28 2.250(9) . ?
U3 O29 2.373(10) . ?
U3 O30 2.385(9) . ?
U3 O31 2.429(8) . ?
U3 N3 2.523(11) . ?
U4 O30 2.435(8) . ?
U4 O31 2.362(8) . ?
U4 O32 1.788(10) . ?
U4 O33 1.782(11) . ?
U4 O34 2.287(8) . ?
U4 O35 2.360(9) . ?
U4 N4 2.503(11) . ?
S3 O29 1.551(11) . ?
S3 C62 1.75(2) . ?
S3 C63 1.80(2) . ?
O28 C51 1.319(19) . ?
O30 C64 1.384(16) . ?
O31 C89 1.387(15) . ?
O34 C76 1.300(18) . ?
O35 S4A 1.508(11) . ?
O35 S4B 1.595(17) . ?
O36 C89 1.444(13) . ?
O36 C93 1.399(18) . ?
O37 C98 1.438(18) . ?
O37 C99 1.334(19) . ?
O38 C99 1.22(2) . ?
O39 C92 1.434(19) . ?
O39 C96 1.342(18) . ?
O40 C96 1.21(2) . ?
O41 C91 1.449(14) . ?
O41 C94 1.34(2) . ?
O42 C94 1.22(2) . ?
O43 C64 1.431(16) . ?
O43 C68 1.423(17) . ?
O44 C73 1.476(18) . ?
O44 C74 1.352(19) . ?
O45 C74 1.18(2) . ?
O46 C67 1.440(17) . ?
O46 C71 1.342(17) . ?
O47 C71 1.20(2) . ?
O48 C66 1.456(14) . ?
O48 C69 1.364(17) . ?
O49 C69 1.17(2) . ?
N3 C61 1.299(18) . ?
N3 C65 1.438(17) . ?
N4 C86 1.265(17) . ?
N4 C90 1.474(16) . ?
C51 C52 1.45(2) . ?
C51 C60 1.38(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.36(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.43(2) . ?
C54 C55 1.39(3) . ?
C54 C59 1.43(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.36(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.40(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.37(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.41(2) . ?
C59 C60 1.45(2) . ?
C60 C61 1.424(19) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.559(17) . ?
C65 H65 1.0000 . ?
C65 C66 1.500(19) . ?
C66 H66 1.0000 . ?
C66 C67 1.476(19) . ?
C67 H67 1.0000 . ?
C67 C68 1.533(17) . ?
C68 H68 1.0000 . ?
C68 C73 1.506(19) . ?
C69 C70 1.49(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.52(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.51(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.454(19) . ?
C76 C85 1.40(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.35(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.41(2) . ?
C79 C80 1.39(2) . ?
C79 C84 1.427(18) . ?
C80 H80 0.9500 . ?
C80 C81 1.38(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.40(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.37(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.40(2) . ?
C84 C85 1.45(2) . ?
C85 C86 1.459(17) . ?
C86 H86 0.9500 . ?
C89 H89 1.0000 . ?
C89 C90 1.511(17) . ?
C90 H90 1.0000 . ?
C90 C91 1.53(2) . ?
C91 H91 1.0000 . ?
C91 C92 1.523(18) . ?
C92 H92 1.0000 . ?
C92 C93 1.507(18) . ?
C93 H93 1.0000 . ?
C93 C98 1.528(18) . ?
C94 C95 1.47(2) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.52(2) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.50(3) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
S4A C87A 1.80(2) . ?
S4A C88A 1.75(3) . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 0.9800 . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
S4B C87B 1.98(9) . ?
S4B C88B 1.60(9) . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
S5 O50 1.53(2) . ?
S5 C101 1.75(4) . ?
S5 C102 1.74(3) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
O11 H11A 0.8486 . ?
O11 H11B 0.8518 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O3 C1 C2 -137.9(11) . . . . ?
U1 O3 C1 C10 50.0(19) . . . . ?
U1 O5 C39 O19 56.7(12) . . . . ?
U1 O5 C39 C40 -179.2(7) . . . . ?
U1 O6 C14 O14 -147.6(8) . . . . ?
U1 O6 C14 C15 -23.2(14) . . . . ?
U1 N1 C11 C10 -9(2) . . . . ?
U1 N1 C15 C14 -45.0(12) . . . . ?
U1 N1 C15 C16 78.3(11) . . . . ?
U2 O5 C39 O19 -142.3(8) . . . . ?
U2 O5 C39 C40 -18.2(14) . . . . ?
U2 O6 C14 O14 56.5(13) . . . . ?
U2 O6 C14 C15 -179.1(8) . . . . ?
U2 O9 C26 C27 -149.9(13) . . . . ?
U2 O9 C26 C35 32(3) . . . . ?
U2 N2 C36 C35 -10(2) . . . . ?
U2 N2 C40 C39 -41.3(11) . . . . ?
U2 N2 C40 C41 79.6(10) . . . . ?
O3 C1 C2 C3 179.6(14) . . . . ?
O3 C1 C10 C9 -179.4(13) . . . . ?
O3 C1 C10 C11 3(2) . . . . ?
O5 C39 C40 N2 38.1(13) . . . . ?
O5 C39 C40 C41 -79.8(13) . . . . ?
O6 C14 C15 N1 43.1(14) . . . . ?
O6 C14 C15 C16 -76.7(13) . . . . ?
O9 C26 C27 C28 -177.1(15) . . . . ?
O9 C26 C35 C34 177.3(15) . . . . ?
O9 C26 C35 C36 6(2) . . . . ?
O13 C16 C17 O15 -76.4(13) . . . . ?
O13 C16 C17 C18 168.0(10) . . . . ?
O14 C14 C15 N1 169.9(10) . . . . ?
O14 C14 C15 C16 50.0(15) . . . . ?
O14 C18 C23 O17 -63.8(14) . . . . ?
O15 C17 C18 O14 -179.1(9) . . . . ?
O15 C17 C18 C23 60.5(13) . . . . ?
O19 C39 C40 N2 164.1(10) . . . . ?
O19 C39 C40 C41 46.1(14) . . . . ?
O19 C43 C48 O20 -69.6(15) . . . . ?
O22 C42 C43 O19 176.5(10) . . . . ?
O22 C42 C43 C48 56.3(16) . . . . ?
O24 C41 C42 O22 -64.3(13) . . . . ?
O24 C41 C42 C43 175.8(10) . . . . ?
N1 C15 C16 O13 73.6(12) . . . . ?
N1 C15 C16 C17 -166.3(10) . . . . ?
N2 C40 C41 O24 74.8(12) . . . . ?
N2 C40 C41 C42 -166.0(10) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C1 C10 C11 N1 -21(2) . . . . ?
C2 C1 C10 C9 9(2) . . . . ?
C2 C1 C10 C11 -168.7(13) . . . . ?
C2 C3 C4 C5 -177.6(15) . . . . ?
C2 C3 C4 C9 4(2) . . . . ?
C3 C4 C5 C6 179.0(14) . . . . ?
C3 C4 C9 C8 179.3(14) . . . . ?
C3 C4 C9 C10 -3(2) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C4 C9 C10 C1 -3(2) . . . . ?
C4 C9 C10 C11 174.3(13) . . . . ?
C5 C4 C9 C8 1(2) . . . . ?
C5 C4 C9 C10 178.4(14) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C7 C8 C9 C4 1(2) . . . . ?
C7 C8 C9 C10 -175.7(14) . . . . ?
C8 C9 C10 C1 174.1(14) . . . . ?
C8 C9 C10 C11 -9(2) . . . . ?
C9 C4 C5 C6 -3(2) . . . . ?
C9 C10 C11 N1 161.7(14) . . . . ?
C10 C1 C2 C3 -8(2) . . . . ?
C11 N1 C15 C14 131.1(13) . . . . ?
C11 N1 C15 C16 -105.6(13) . . . . ?
C12 S1 O4 U1 91.6(12) . . . . ?
C13 S1 O4 U1 -168.9(9) . . . . ?
C14 O14 C18 C17 68.0(12) . . . . ?
C14 O14 C18 C23 -168.3(10) . . . . ?
C14 C15 C16 O13 -167.1(10) . . . . ?
C14 C15 C16 C17 -47.1(15) . . . . ?
C15 N1 C11 C10 175.5(13) . . . . ?
C15 C16 C17 O15 166.4(10) . . . . ?
C15 C16 C17 C18 50.8(14) . . . . ?
C16 O13 C19 O12 -5(2) . . . . ?
C16 O13 C19 C20 173.7(11) . . . . ?
C16 C17 C18 O14 -61.1(13) . . . . ?
C16 C17 C18 C23 178.5(11) . . . . ?
C17 O15 C21 O16 -1(2) . . . . ?
C17 O15 C21 C22 -177.9(12) . . . . ?
C17 C18 C23 O17 57.5(16) . . . . ?
C18 O14 C14 O6 64.5(13) . . . . ?
C18 O14 C14 C15 -60.6(14) . . . . ?
C19 O13 C16 C15 -140.5(12) . . . . ?
C19 O13 C16 C17 98.3(14) . . . . ?
C21 O15 C17 C16 100.9(13) . . . . ?
C21 O15 C17 C18 -142.7(11) . . . . ?
C23 O17 C24 O18 1(2) . . . . ?
C23 O17 C24 C25 -176.6(12) . . . . ?
C24 O17 C23 C18 -113.3(13) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C26 C35 C36 N2 -13(2) . . . . ?
C27 C26 C35 C34 -1(2) . . . . ?
C27 C26 C35 C36 -172.7(13) . . . . ?
C27 C28 C29 C30 177.9(15) . . . . ?
C27 C28 C29 C34 -3(2) . . . . ?
C28 C29 C30 C31 176.6(16) . . . . ?
C28 C29 C34 C33 -176.4(14) . . . . ?
C28 C29 C34 C35 3(2) . . . . ?
C29 C30 C31 C32 2(3) . . . . ?
C29 C34 C35 C26 -1(2) . . . . ?
C29 C34 C35 C36 170.6(12) . . . . ?
C30 C29 C34 C33 3(2) . . . . ?
C30 C29 C34 C35 -177.6(13) . . . . ?
C30 C31 C32 C33 -2(3) . . . . ?
C31 C32 C33 C34 3(3) . . . . ?
C32 C33 C34 C29 -3(2) . . . . ?
C32 C33 C34 C35 177.6(15) . . . . ?
C33 C34 C35 C26 178.1(14) . . . . ?
C33 C34 C35 C36 -10(2) . . . . ?
C34 C29 C30 C31 -3(2) . . . . ?
C34 C35 C36 N2 175.3(13) . . . . ?
C35 C26 C27 C28 1(2) . . . . ?
C36 N2 C40 C39 138.0(12) . . . . ?
C36 N2 C40 C41 -101.0(13) . . . . ?
C37 S2 O10 U2 -24.3(14) . . . . ?
C38 S2 O10 U2 -126.1(12) . . . . ?
C39 O19 C43 C42 69.7(13) . . . . ?
C39 O19 C43 C48 -167.7(11) . . . . ?
C39 C40 C41 O24 -166.2(10) . . . . ?
C39 C40 C41 C42 -47.0(14) . . . . ?
C40 N2 C36 C35 170.9(12) . . . . ?
C40 C41 C42 O22 176.5(10) . . . . ?
C40 C41 C42 C43 56.5(14) . . . . ?
C41 O24 C44 O25 17(3) . . . . ?
C41 O24 C44 C45 -162.5(15) . . . . ?
C41 C42 C43 O19 -65.6(13) . . . . ?
C41 C42 C43 C48 174.2(11) . . . . ?
C42 O22 C46 O23 4(2) . . . . ?
C42 O22 C46 C47 -175.1(14) . . . . ?
C42 C43 C48 O20 49.2(16) . . . . ?
C43 O19 C39 O5 66.0(14) . . . . ?
C43 O19 C39 C40 -58.9(13) . . . . ?
C44 O24 C41 C40 -137.2(14) . . . . ?
C44 O24 C41 C42 101.6(15) . . . . ?
C46 O22 C42 C41 107.1(14) . . . . ?
C46 O22 C42 C43 -135.2(13) . . . . ?
C48 O20 C49 O21 2(2) . . . . ?
C48 O20 C49 C50 -175.9(13) . . . . ?
C49 O20 C48 C43 -121.9(14) . . . . ?
U3 O28 C51 C52 -133.1(14) . . . . ?
U3 O28 C51 C60 54(2) . . . . ?
U3 O30 C64 O43 -147.8(8) . . . . ?
U3 O30 C64 C65 -24.9(14) . . . . ?
U3 O31 C89 O36 62.2(13) . . . . ?
U3 O31 C89 C90 -173.7(8) . . . . ?
U3 N3 C61 C60 -7(2) . . . . ?
U3 N3 C65 C64 -44.6(12) . . . . ?
U3 N3 C65 C66 77.8(10) . . . . ?
U4 O30 C64 O43 63.3(12) . . . . ?
U4 O30 C64 C65 -173.8(8) . . . . ?
U4 O31 C89 O36 -143.6(8) . . . . ?
U4 O31 C89 C90 -19.5(14) . . . . ?
U4 O34 C76 C77 -135.9(11) . . . . ?
U4 O34 C76 C85 45.5(17) . . . . ?
U4 O35 S4A C87A -112.0(12) . . . . ?
U4 O35 S4A C88A 145.7(11) . . . . ?
U4 O35 S4B C87B 82(3) . . . . ?
U4 O35 S4B C88B -158(3) . . . . ?
U4 N4 C86 C85 -16(2) . . . . ?
U4 N4 C90 C89 -45.2(12) . . . . ?
U4 N4 C90 C91 78.4(11) . . . . ?
O28 C51 C52 C53 -178.0(17) . . . . ?
O28 C51 C60 C59 172.7(13) . . . . ?
O28 C51 C60 C61 -4(2) . . . . ?
O30 C64 C65 N3 44.4(14) . . . . ?
O30 C64 C65 C66 -77.4(13) . . . . ?
O31 C89 C90 N4 40.7(14) . . . . ?
O31 C89 C90 C91 -79.2(13) . . . . ?
O34 C76 C77 C78 179.4(13) . . . . ?
O34 C76 C85 C84 -178.0(12) . . . . ?
O34 C76 C85 C86 11(2) . . . . ?
O36 C89 C90 N4 167.0(10) . . . . ?
O36 C89 C90 C91 47.2(15) . . . . ?
O36 C93 C98 O37 -54.9(15) . . . . ?
O39 C92 C93 O36 178.5(10) . . . . ?
O39 C92 C93 C98 58.1(15) . . . . ?
O41 C91 C92 O39 -74.7(14) . . . . ?
O41 C91 C92 C93 166.4(12) . . . . ?
O43 C64 C65 N3 170.0(11) . . . . ?
O43 C64 C65 C66 48.2(14) . . . . ?
O43 C68 C73 O44 -61.4(13) . . . . ?
O46 C67 C68 O43 -177.0(10) . . . . ?
O46 C67 C68 C73 63.1(15) . . . . ?
O48 C66 C67 O46 -72.8(13) . . . . ?
O48 C66 C67 C68 169.8(11) . . . . ?
N3 C65 C66 O48 72.2(12) . . . . ?
N3 C65 C66 C67 -168.8(11) . . . . ?
N4 C90 C91 O41 77.2(13) . . . . ?
N4 C90 C91 C92 -163.1(10) . . . . ?
C51 C52 C53 C54 6(3) . . . . ?
C51 C60 C61 N3 -16(2) . . . . ?
C52 C51 C60 C59 0(2) . . . . ?
C52 C51 C60 C61 -177.1(15) . . . . ?
C52 C53 C54 C55 173.8(19) . . . . ?
C52 C53 C54 C59 -2(3) . . . . ?
C53 C54 C55 C56 -177.5(17) . . . . ?
C53 C54 C59 C58 177.6(15) . . . . ?
C53 C54 C59 C60 -2(2) . . . . ?
C54 C55 C56 C57 2(3) . . . . ?
C54 C59 C60 C51 4(2) . . . . ?
C54 C59 C60 C61 -179.5(13) . . . . ?
C55 C54 C59 C58 1(2) . . . . ?
C55 C54 C59 C60 -178.5(15) . . . . ?
C55 C56 C57 C58 -3(3) . . . . ?
C56 C57 C58 C59 3(2) . . . . ?
C57 C58 C59 C54 -2(2) . . . . ?
C57 C58 C59 C60 177.8(14) . . . . ?
C58 C59 C60 C51 -176.3(14) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C59 C54 C55 C56 -1(3) . . . . ?
C59 C60 C61 N3 166.9(13) . . . . ?
C60 C51 C52 C53 -4(3) . . . . ?
C61 N3 C65 C64 132.2(12) . . . . ?
C61 N3 C65 C66 -105.4(13) . . . . ?
C62 S3 O29 U3 154.4(10) . . . . ?
C63 S3 O29 U3 -103.7(10) . . . . ?
C64 O43 C68 C67 62.2(14) . . . . ?
C64 O43 C68 C73 -173.0(11) . . . . ?
C64 C65 C66 O48 -167.7(10) . . . . ?
C64 C65 C66 C67 -48.7(15) . . . . ?
C65 N3 C61 C60 177.1(13) . . . . ?
C65 C66 C67 O46 169.9(10) . . . . ?
C65 C66 C67 C68 52.5(15) . . . . ?
C66 O48 C69 O49 -1(3) . . . . ?
C66 O48 C69 C70 179.2(13) . . . . ?
C66 C67 C68 O43 -56.4(15) . . . . ?
C66 C67 C68 C73 -176.3(12) . . . . ?
C67 O46 C71 O47 -1(2) . . . . ?
C67 O46 C71 C72 -179.9(12) . . . . ?
C67 C68 C73 O44 59.4(16) . . . . ?
C68 O43 C64 O30 65.8(13) . . . . ?
C68 O43 C64 C65 -57.7(14) . . . . ?
C69 O48 C66 C65 -129.2(13) . . . . ?
C69 O48 C66 C67 108.4(14) . . . . ?
C71 O46 C67 C66 100.1(14) . . . . ?
C71 O46 C67 C68 -140.0(12) . . . . ?
C73 O44 C74 O45 -3(2) . . . . ?
C73 O44 C74 C75 175.7(13) . . . . ?
C74 O44 C73 C68 -109.9(14) . . . . ?
C76 C77 C78 C79 0(2) . . . . ?
C76 C85 C86 N4 -23(2) . . . . ?
C77 C76 C85 C84 3.4(19) . . . . ?
C77 C76 C85 C86 -167.8(12) . . . . ?
C77 C78 C79 C80 -179.8(13) . . . . ?
C77 C78 C79 C84 0(2) . . . . ?
C78 C79 C80 C81 177.6(13) . . . . ?
C78 C79 C84 C83 -177.7(12) . . . . ?
C78 C79 C84 C85 1.0(18) . . . . ?
C79 C80 C81 C82 1(2) . . . . ?
C79 C84 C85 C76 -3.0(19) . . . . ?
C79 C84 C85 C86 168.1(12) . . . . ?
C80 C79 C84 C83 2.5(18) . . . . ?
C80 C79 C84 C85 -178.9(12) . . . . ?
C80 C81 C82 C83 1(2) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C82 C83 C84 C79 -0.8(18) . . . . ?
C82 C83 C84 C85 -179.3(12) . . . . ?
C83 C84 C85 C76 175.6(12) . . . . ?
C83 C84 C85 C86 -13(2) . . . . ?
C84 C79 C80 C81 -3(2) . . . . ?
C84 C85 C86 N4 165.7(13) . . . . ?
C85 C76 C77 C78 -2(2) . . . . ?
C86 N4 C90 C89 122.4(13) . . . . ?
C86 N4 C90 C91 -114.0(13) . . . . ?
C89 O36 C93 C92 68.5(13) . . . . ?
C89 O36 C93 C98 -167.1(10) . . . . ?
C89 C90 C91 O41 -164.1(11) . . . . ?
C89 C90 C91 C92 -44.4(15) . . . . ?
C90 N4 C86 C85 177.5(13) . . . . ?
C90 C91 C92 O39 168.7(10) . . . . ?
C90 C91 C92 C93 49.7(16) . . . . ?
C91 O41 C94 O42 1(3) . . . . ?
C91 O41 C94 C95 -179.2(13) . . . . ?
C91 C92 C93 O36 -61.9(15) . . . . ?
C91 C92 C93 C98 177.7(13) . . . . ?
C92 O39 C96 O40 -1(2) . . . . ?
C92 O39 C96 C97 -177.3(13) . . . . ?
C92 C93 C98 O37 66.5(17) . . . . ?
C93 O36 C89 O31 65.5(14) . . . . ?
C93 O36 C89 C90 -59.7(14) . . . . ?
C94 O41 C91 C90 -140.9(14) . . . . ?
C94 O41 C91 C92 99.1(16) . . . . ?
C96 O39 C92 C91 101.4(14) . . . . ?
C96 O39 C92 C93 -139.5(13) . . . . ?
C98 O37 C99 O38 4(2) . . . . ?
C98 O37 C99 C100 -176.6(12) . . . . ?
C99 O37 C98 C93 -115.2(14) . . . . ?
