#------------------------------------------------------------------------------
#$Date: 2022-01-15 00:50:04 +0200 (Sat, 15 Jan 2022) $
#$Revision: 272041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129572.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_7129572
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
'C69 H70 N3 O34 U3, C53 H55 N3 O24 U2, H3 O, C4 H10 O, 2(C7 H5 N)'
_chemical_formula_sum            'C140 H148 N8 O60 U5'
_chemical_formula_weight         4092.81
_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
_audit_creation_date             2021-12-07
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2021-12-07 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                   20.89580(10)
_cell_length_b                   23.13860(10)
_cell_length_c                   40.88710(10)
_cell_measurement_reflns_used    139108
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3040
_cell_measurement_theta_min      2.8480
_cell_volume                     19768.89(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_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, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  29.00   0.50    3.00    --  -40.50  57.00  60.00  188
  2  ω   -111.00 -17.00   0.50    3.00    --  -40.50 -57.00 -90.00  188
  3  ω    -53.00  29.00   0.50    3.00    --  -40.50  38.00-150.00  164
  4  ω     24.00  79.00   0.50    3.00    --   42.27 -99.00-150.00  110
  5  ω      6.00  74.00   0.50    3.00    --   42.27 -99.00 120.00  136
  6  ω     37.00  95.00   0.50   12.00    --  111.00 -77.00 -90.00  116
  7  ω     54.00  88.00   0.50   12.00    --  111.00 -94.00  60.00   68
  8  ω     37.00  76.00   0.50   12.00    --  111.00 -30.00   0.00   78
  9  ω    108.00 176.00   0.50   12.00    --  111.00  30.00-150.00  136
 10  ω     51.00 109.00   0.50   12.00    --  111.00-111.00   0.00  116
 11  ω     87.00 173.00   0.50   12.00    --  111.00  30.00 -90.00  172
 12  ω     58.00 109.00   0.50   12.00    --  111.00-111.00 150.00  102
 13  ω     63.00  89.00   0.50   12.00    --  111.00 -61.00  30.00   52
 14  ω    138.00 164.00   0.50   12.00    --  111.00 111.00   0.00   52
 15  ω    125.00 178.00   0.50   12.00    --  111.00 111.00 120.00  106
 16  ω     36.00 109.00   0.50   12.00    --  111.00-111.00  60.00  146
 17  ω     83.00 109.00   0.50   12.00    --  111.00-111.00 -90.00   52
 18  ω    131.00 173.00   0.50   12.00    --  111.00  45.00 -60.00   84
 19  ω     71.00 109.00   0.50   12.00    --  111.00-111.00-150.00   76
 20  ω    107.00 132.00   0.50   12.00    --  111.00 111.00-150.00   50
 21  ω     36.00 102.00   0.50   12.00    --  111.00-111.00-180.00  132
 22  ω     75.00 135.00   0.50   12.00    --  111.00 -45.00  90.00  120
 23  ω     87.00 145.00   0.50   12.00    --  111.00  45.00 -30.00  116
 24  ω     36.00 108.00   0.50   12.00    --  111.00-111.00 120.00  144
 25  ω     83.00 109.00   0.50   12.00    --  111.00-111.00 -60.00   52
 26  ω    124.00 176.00   0.50   12.00    --  111.00  45.00   0.00  104
 27  ω    103.00 174.00   0.50   12.00    --  111.00  77.00 150.00  142
 28  ω    114.00 139.00   0.50   12.00    --  111.00 -61.00  30.00   50
 29  ω     89.00 119.00   0.50   12.00    --  111.00  45.00 -60.00   60
 30  ω     94.00 129.00   0.50   12.00    --  111.00 -30.00   0.00   70
 31  ω     84.00 140.00   0.50   12.00    --  111.00 -77.00 150.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0235547000
_diffrn_orient_matrix_UB_12      0.0413276000
_diffrn_orient_matrix_UB_13      -0.0269758000
_diffrn_orient_matrix_UB_21      0.0697911000
_diffrn_orient_matrix_UB_22      0.0164562000
_diffrn_orient_matrix_UB_23      -0.0078277000
_diffrn_orient_matrix_UB_31      0.0035183000
_diffrn_orient_matrix_UB_32      -0.0495564000
_diffrn_orient_matrix_UB_33      -0.0250928000
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            210322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.697
_diffrn_reflns_theta_min         2.375
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.985
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             7936
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.134
_refine_diff_density_max         1.338
_refine_diff_density_min         -2.194
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.036(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1745
_refine_ls_number_reflns         41376
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      NaN
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+105.7950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                41246
_reflns_number_total             41376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06310c2.cif
_cod_data_source_block           1
_cod_database_code               7129572
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C151H163N9O61U5
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.964(4)
 0.036(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
3. Restrained distances
 O1-H1
 0.9 with sigma of 0
 H42E-O48
 2 with sigma of 0.2
 O55-H1
 1.8 with sigma of 0.1
 O2-H2A = O2-H2B = O2-H2C
 0.9 with sigma of 0
 O11-H2C = O7-H2A = O3-H2B
 2 with sigma of 0.1
 O42-H42E = O42-H42D
 0.9 with sigma of 0
 H1-U2 \\sim H1-U1 \\sim H1-U3
 with sigma of 0.01
 H2C-H2A \\sim H2A-H2B \\sim H2C-H2B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N8 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132 \\sim
C133: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
O60 \\sim C125 \\sim C126: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C16 \\sim C74 \\sim C75 \\sim C76 \\sim C77: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O60 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(O9) = Uanis(C25)
Uanis(N7) = Uanis(C134)
Uanis(C52) = Uanis(C51)
Uanis(C31) = Uanis(C30) = Uanis(C29) = Uanis(C28) = Uanis(C27) = Uanis(C32) =
Uanis(C25)
Uanis(C1) = Uanis(C2)
Uanis(C67) = Uanis(C66)
Uanis(C16) = Uanis(O59)
Uanis(C67) = Uanis(C16)
Uanis(C16) = Uanis(O60)
Uanis(O20) = Uanis(C16)
Uanis(C38) = Uanis(C34) = Uanis(C41) = Uanis(C2)
Uanis(C93) = Uanis(C95) = Uanis(C97) = Uanis(C98) = Uanis(C99)
5.a Rotating group:
 O42(H42D,H42E)
5.b Ternary CH refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
  C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C104(H104), C105(H105),
 C106(H106), C107(H107), C108(H108)
5.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C40(H40A,H40B), C63(H63A,H63B), C86(H86A,H86B), C109(H10A,
 H10B), C124(H12D,H12E), C125(H12F,H12G)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C25(H25), C26(H26),
 C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C48(H48), C49(H49), C51(H51),
  C52(H52), C53(H53), C54(H54), C57(H57), C74(H74), C75(H75), C76(H76),
 C77(H77), C72(H72), C71(H71), C80(H80), C95(H95), C94(H94), C97(H97), C98(H98),
  C99(H99), C100(H100), C103(H103), C118(H118), C119(H119), C120(H120),
 C121(H121), C122(H122), C139(H139), C140(H140), C136(H136), C137(H137),
 C138(H138), C129(H129), C130(H130), C131(H131), C132(H132), C133(H133)
5.e Fitted hexagon refined as free rotating group:
 C27(C28,C29,C30,C31,C32), C48(C47,C56,C55,C50,C49), C79(C78,C73,C72,C71,C70),
 C96(C95,C94,C93,C102,C101), C139(C140,C135,C136,C137,C138), C129(C130,C131,
 C132,C133,C128)
5.f X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
5.g Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C65(H65A,H65B,H65C), C67(H67A,
 H67B,H67C), C69(H69A,H69B,H69C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C),
 C92(H92A,H92B,H92C), C111(H11A,H11B,H11C), C113(H11D,H11E,H11F), C115(H11G,
 H11H,H11I), C123(H12A,H12B,H12C), C126(H12H,H12I,H12J)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.870
_oxdiff_exptl_absorpt_empirical_full_min 0.784
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 0.43045(2) 0.44714(2) 0.26203(2) 0.02692(6) Uani 1 1 d D . . . .
U2 U 0.30007(2) 0.53496(2) 0.31224(2) 0.02736(6) Uani 1 1 d D . . . .
U3 U 0.29447(2) 0.36270(2) 0.30840(2) 0.02738(6) Uani 1 1 d D . . . .
O1 O 0.36062(2) 0.44784(2) 0.30868(2) 0.0265(11) Uani 1 1 d D . . . .
H1 H 0.38555(2) 0.44546(2) 0.32658(2) 0.040 Uiso 1 1 d D U . . .
O3 O 0.3643(3) 0.4450(3) 0.23391(16) 0.0348(14) Uani 1 1 d D . . . .
O4 O 0.4970(3) 0.4520(3) 0.28958(16) 0.0310(13) Uani 1 1 d . . . . .
O5 O 0.4934(4) 0.4085(3) 0.22470(17) 0.0365(15) Uani 1 1 d . . . . .
O6 O 0.3957(3) 0.5417(3) 0.27753(16) 0.0290(13) Uani 1 1 d . . . . .
O7 O 0.2568(3) 0.5222(3) 0.27563(17) 0.0354(14) Uani 1 1 d D . . . .
O8 O 0.3441(3) 0.5476(3) 0.34872(16) 0.0324(13) Uani 1 1 d . . . . .
O9 O 0.2734(5) 0.6273(3) 0.3084(2) 0.0621(12) Uani 1 1 d . . . . .
O10 O 0.2452(3) 0.4475(3) 0.33171(16) 0.0343(13) Uani 1 1 d . . . . .
O11 O 0.2593(3) 0.3796(3) 0.27024(17) 0.0351(14) Uani 1 1 d D . . . .
O12 O 0.3278(3) 0.3433(3) 0.34684(17) 0.0323(14) Uani 1 1 d . . . . .
O13 O 0.2138(3) 0.3023(2) 0.31785(16) 0.0292(13) Uani 1 1 d . . . . .
O14 O 0.3976(3) 0.3539(2) 0.28100(15) 0.0267(12) Uani 1 1 d . . . . .
O15 O 0.4111(3) 0.6412(3) 0.27602(17) 0.0343(15) Uani 1 1 d . . . . .
O16 O 0.3984(4) 0.6785(3) 0.3465(2) 0.0450(18) Uani 1 1 d . . . . .
O17 O 0.4463(6) 0.7298(4) 0.3858(2) 0.066(3) Uani 1 1 d . . . . .
O18 O 0.5685(3) 0.6341(3) 0.31310(17) 0.0364(14) Uani 1 1 d . . . . .
O19 O 0.6403(4) 0.6921(4) 0.2905(2) 0.0464(19) Uani 1 1 d . . . . .
O20 O 0.5867(5) 0.5922(3) 0.2430(2) 0.0538(10) Uani 1 1 d . . . . .
O21 O 0.6479(4) 0.5439(4) 0.2786(2) 0.051(2) Uani 1 1 d . . . . .
O22 O 0.1485(3) 0.4051(3) 0.35061(17) 0.0316(14) Uani 1 1 d . . . . .
O23 O 0.0667(3) 0.3655(3) 0.39845(18) 0.0405(16) Uani 1 1 d . . . . .
O24 O 0.0135(4) 0.3087(4) 0.3633(2) 0.055(2) Uani 1 1 d . . . . .
O25 O 0.2223(4) 0.4089(3) 0.43049(19) 0.0428(17) Uani 1 1 d . . . . .
O26 O 0.1719(5) 0.4504(5) 0.4727(2) 0.071(3) Uani 1 1 d . . . . .
O27 O 0.1865(4) 0.5357(3) 0.41636(17) 0.0387(16) Uani 1 1 d . . . . .
O28 O 0.2865(5) 0.5372(5) 0.4368(3) 0.075(3) Uani 1 1 d . . . . .
O29 O 0.4838(3) 0.2980(3) 0.26259(16) 0.0316(13) Uani 1 1 d . . . . .
O30 O 0.6071(3) 0.3492(3) 0.27522(17) 0.0366(15) Uani 1 1 d . . . . .
O31 O 0.6300(5) 0.3105(4) 0.2257(2) 0.061(2) Uani 1 1 d . . . . .
O32 O 0.5284(3) 0.2346(3) 0.34022(16) 0.0308(14) Uani 1 1 d . . . . .
O33 O 0.5344(4) 0.1381(3) 0.33558(18) 0.0393(16) Uani 1 1 d . . . . .
O34 O 0.3974(3) 0.1837(3) 0.32516(17) 0.0350(15) Uani 1 1 d . . . . .
O35 O 0.4134(4) 0.2073(3) 0.37855(18) 0.0437(17) Uani 1 1 d . . . . .
N1 N 0.4742(4) 0.5230(4) 0.2255(2) 0.0324(17) Uani 1 1 d . . . . .
N2 N 0.2041(4) 0.5565(4) 0.3478(2) 0.0353(17) Uani 1 1 d . . . . .
N3 N 0.3195(4) 0.2648(3) 0.28692(19) 0.0294(16) Uani 1 1 d . . . . .
C1 C 0.4986(5) 0.4131(5) 0.1929(3) 0.0420(10) Uani 1 1 d . . . . .
C2 C 0.5088(5) 0.3595(5) 0.1750(3) 0.0420(10) Uani 1 1 d . . . . .
H2 H 0.510853 0.324388 0.186102 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5152(8) 0.3614(6) 0.1421(4) 0.068(4) Uani 1 1 d . . . . .
H3 H 0.520593 0.327008 0.130628 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5139(8) 0.4147(5) 0.1245(3) 0.060(4) Uani 1 1 d . . . . .
C5 C 0.5204(10) 0.4142(7) 0.0899(3) 0.078(5) Uani 1 1 d . . . . .
H5 H 0.526531 0.379555 0.078872 0.093 Uiso 1 1 calc R U . . .
C6 C 0.5174(10) 0.4664(7) 0.0725(4) 0.077(5) Uani 1 1 d . . . . .
H6 H 0.521756 0.466649 0.049887 0.092 Uiso 1 1 calc R U . . .
C7 C 0.5078(7) 0.5177(6) 0.0894(3) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.507837 0.552442 0.078014 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4985(7) 0.5181(5) 0.1221(3) 0.048(3) Uani 1 1 d . . . . .
H8 H 0.489484 0.553121 0.132194 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5019(6) 0.4677(5) 0.1417(3) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.4956(5) 0.4667(5) 0.1766(2) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.4912(5) 0.5196(4) 0.1953(2) 0.0330(19) Uani 1 1 d . . . . .
H11 H 0.501356 0.553866 0.184606 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4740(5) 0.5806(4) 0.2401(2) 0.0323(19) Uani 1 1 d . . . . .
H12 H 0.477731 0.609441 0.222682 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4089(4) 0.5895(4) 0.2581(2) 0.0283(18) Uani 1 1 d . . . . .
H13 H 0.375110 0.592916 0.241558 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4580(5) 0.6398(4) 0.3013(2) 0.0329(19) Uani 1 1 d . . . . .
H14 H 0.452555 0.604975 0.314679 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5242(5) 0.6404(5) 0.2861(2) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.531822 0.676394 0.274088 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5302(7) 0.5880(5) 0.2638(3) 0.0538(10) Uani 1 1 d . . . . .
H16 H 0.533733 0.553152 0.277278 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4481(6) 0.6949(4) 0.3229(3) 0.041(2) Uani 1 1 d . . . . .
H17A H 0.487375 0.705389 0.334069 0.049 Uiso 1 1 calc R U . . .
H17B H 0.434142 0.727374 0.309676 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4051(6) 0.6998(5) 0.3769(3) 0.045(3) Uani 1 1 d . . . . .
C19 C 0.3514(7) 0.6771(5) 0.3980(3) 0.053(3) Uani 1 1 d . . . . .
H19A H 0.347926 0.700297 0.417409 0.080 Uiso 1 1 calc R U . . .
H19B H 0.360205 0.637785 0.404022 0.080 Uiso 1 1 calc R U . . .
H19C H 0.311906 0.678775 0.386058 0.080 Uiso 1 1 calc R U . . .
C20 C 0.6257(5) 0.6601(5) 0.3119(3) 0.042(2) Uani 1 1 d . . . . .
C21 C 0.6641(6) 0.6440(7) 0.3410(3) 0.057(3) Uani 1 1 d . . . . .
H21A H 0.638580 0.648435 0.360338 0.086 Uiso 1 1 calc R U . . .
H21B H 0.701008 0.668563 0.342381 0.086 Uiso 1 1 calc R U . . .
H21C H 0.677616 0.604457 0.339062 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6413(5) 0.5651(4) 0.2523(3) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.6896(6) 0.5686(6) 0.2257(3) 0.051(3) Uani 1 1 d . . . . .
H23A H 0.685508 0.535473 0.211699 0.076 Uiso 1 1 calc R U . . .
H23B H 0.731720 0.569363 0.235033 0.076 Uiso 1 1 calc R U . . .
H23C H 0.682669 0.603124 0.213201 0.076 Uiso 1 1 calc R U . . .
C24 C 0.2519(6) 0.6698(4) 0.3258(2) 0.039(2) Uani 1 1 d . . . . .
C25 C 0.2742(8) 0.7245(5) 0.3185(4) 0.0621(12) Uani 1 1 d . . . . .
H25 H 0.303494 0.729836 0.301717 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2525(8) 0.7714(5) 0.3365(3) 0.059(4) Uani 1 1 d . . . . .
H26 H 0.269159 0.807737 0.331924 0.071 Uiso 1 1 calc R U . . .
C27 C 0.2067(5) 0.7663(3) 0.3612(2) 0.0621(12) Uani 1 1 d G . . . .
C28 C 0.1859(5) 0.8148(2) 0.3782(2) 0.0621(12) Uani 1 1 d G . . . .
H28 H 0.203087 0.850933 0.373413 0.075 Uiso 1 1 calc R U . . .
C29 C 0.1396(5) 0.8094(3) 0.4024(2) 0.0621(12) Uani 1 1 d G . . . .
H29 H 0.125675 0.841831 0.413760 0.075 Uiso 1 1 calc R U . . .
C30 C 0.1140(5) 0.7554(3) 0.4096(2) 0.0621(12) Uani 1 1 d G . . . .
H30 H 0.082922 0.751746 0.425726 0.075 Uiso 1 1 calc R U . . .
C31 C 0.1347(5) 0.7069(3) 0.3925(2) 0.0621(12) Uani 1 1 d G . . . .
H31 H 0.117581 0.670762 0.397345 0.075 Uiso 1 1 calc R U . . .
C32 C 0.1811(5) 0.7123(3) 0.3684(2) 0.0621(12) Uani 1 1 d G . . . .
C33 C 0.2059(6) 0.6621(4) 0.3499(3) 0.044(3) Uani 1 1 d . . . . .
C34 C 0.1783(6) 0.6072(5) 0.3575(3) 0.0420(10) Uani 1 1 d . . . . .
H34 H 0.140855 0.606287 0.369757 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1702(5) 0.5042(4) 0.3611(3) 0.038(2) Uani 1 1 d . . . . .
H35 H 0.124558 0.512161 0.364304 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1796(4) 0.4557(4) 0.3379(2) 0.0301(18) Uani 1 1 d . . . . .
H36 H 0.158747 0.465953 0.317182 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1733(4) 0.3852(4) 0.3806(3) 0.0325(19) Uani 1 1 d . . . . .
H37 H 0.215802 0.368547 0.376999 0.039 Uiso 1 1 calc R U . . .
C38 C 0.1780(6) 0.4317(5) 0.4062(3) 0.0420(10) Uani 1 1 d . . . . .
H38 H 0.135927 0.437133 0.416352 0.050 Uiso 1 1 calc R U . . .
C39 C 0.2032(5) 0.4909(5) 0.3941(2) 0.037(2) Uani 1 1 d . . . . .
H39 H 0.249772 0.489383 0.391237 0.045 Uiso 1 1 calc R U . . .
C40 C 0.1279(5) 0.3380(4) 0.3921(3) 0.038(2) Uani 1 1 d . . . . .
H40A H 0.123333 0.308609 0.375302 0.045 Uiso 1 1 calc R U . . .
H40B H 0.144118 0.319855 0.411788 0.045 Uiso 1 1 calc R U . . .
C41 C 0.0164(5) 0.3492(5) 0.3805(3) 0.0420(10) Uani 1 1 d . . . . .
C42 C -0.0371(6) 0.3943(6) 0.3844(4) 0.063(4) Uani 1 1 d . . . . .
H42A H -0.049064 0.397161 0.407008 0.095 Uiso 1 1 calc R U . . .
H42B H -0.073624 0.382748 0.371710 0.095 Uiso 1 1 calc R U . . .
H42C H -0.022190 0.431229 0.376846 0.095 Uiso 1 1 calc R U . . .
C43 C 0.2130(7) 0.4178(5) 0.4624(3) 0.054(3) Uani 1 1 d . . . . .
C44 C 0.2628(9) 0.3892(6) 0.4832(3) 0.071(5) Uani 1 1 d . . . . .
H44A H 0.288891 0.418131 0.493443 0.107 Uiso 1 1 calc R U . . .
H44B H 0.289208 0.364846 0.469763 0.107 Uiso 1 1 calc R U . . .
H44C H 0.242317 0.366173 0.499684 0.107 Uiso 1 1 calc R U . . .
C45 C 0.2333(7) 0.5568(6) 0.4367(3) 0.057(3) Uani 1 1 d . . . . .
C46 C 0.2076(10) 0.6028(7) 0.4582(4) 0.083(5) Uani 1 1 d . . . . .
H46A H 0.162311 0.597641 0.460837 0.124 Uiso 1 1 calc R U . . .
H46B H 0.215781 0.639886 0.448517 0.124 Uiso 1 1 calc R U . . .
H46C H 0.228080 0.600800 0.479198 0.124 Uiso 1 1 calc R U . . .
C48 C 0.1147(3) 0.2664(3) 0.30139(16) 0.043(2) Uani 1 1 d G . . . .
H48 H 0.095374 0.288811 0.317478 0.052 Uiso 1 1 calc R U . . .
C47 C 0.1808(3) 0.2680(3) 0.29740(15) 0.039(2) Uani 1 1 d G . . . .
C56 C 0.2097(2) 0.2346(3) 0.27335(16) 0.037(2) Uani 1 1 d G . . . .
C55 C 0.1726(3) 0.1995(3) 0.25329(15) 0.037(2) Uani 1 1 d G . . . .
C50 C 0.1066(3) 0.1979(3) 0.25728(17) 0.047(3) Uani 1 1 d G . . . .
C49 C 0.0776(2) 0.2314(3) 0.28133(19) 0.049(3) Uani 1 1 d G . . . .
H49 H 0.033450 0.230279 0.283997 0.059 Uiso 1 1 calc R U . . .
C51 C 0.0669(7) 0.1644(7) 0.2363(4) 0.073(3) Uani 1 1 d . . . . .
H51 H 0.022591 0.166002 0.238350 0.088 Uiso 1 1 calc R U . . .
C52 C 0.0949(7) 0.1290(8) 0.2124(4) 0.073(3) Uani 1 1 d . . . . .
H52 H 0.070139 0.102455 0.200896 0.088 Uiso 1 1 calc R U . . .
C53 C 0.1596(7) 0.1340(6) 0.2061(4) 0.059(3) Uani 1 1 d . . . . .
H53 H 0.177550 0.115223 0.188237 0.070 Uiso 1 1 calc R U . . .
C54 C 0.1976(6) 0.1669(5) 0.2264(3) 0.046(3) Uani 1 1 d . . . . .
H54 H 0.241471 0.167963 0.222531 0.055 Uiso 1 1 calc R U . . .
C57 C 0.2793(5) 0.2290(4) 0.2728(2) 0.033(2) Uani 1 1 d . . . . .
H57 H 0.296525 0.197604 0.261608 0.039 Uiso 1 1 calc R U . . .
C58 C 0.3890(5) 0.2505(4) 0.2821(2) 0.0299(19) Uani 1 1 d . . . . .
H58 H 0.392976 0.216501 0.267933 0.036 Uiso 1 1 calc R U . . .
C59 C 0.4175(5) 0.3041(4) 0.2646(2) 0.0323(19) Uani 1 1 d . . . . .
H59 H 0.400358 0.305397 0.242276 0.039 Uiso 1 1 calc R U . . .
C60 C 0.4218(5) 0.2386(3) 0.3149(2) 0.0292(18) Uani 1 1 d . . . . .
H60 H 0.410671 0.268615 0.330822 0.035 Uiso 1 1 calc R U . . .
C61 C 0.4937(5) 0.2372(4) 0.3092(2) 0.0311(18) Uani 1 1 d . . . . .
H61 H 0.505329 0.204470 0.295241 0.037 Uiso 1 1 calc R U . . .
C62 C 0.5142(5) 0.2951(4) 0.2931(2) 0.0318(19) Uani 1 1 d . . . . .
H62 H 0.502825 0.328283 0.306834 0.038 Uiso 1 1 calc R U . . .
C63 C 0.5868(5) 0.2917(4) 0.2875(3) 0.035(2) Uani 1 1 d . . . . .
H63A H 0.608648 0.282653 0.307797 0.043 Uiso 1 1 calc R U . . .
H63B H 0.596791 0.261915 0.271596 0.043 Uiso 1 1 calc R U . . .
C64 C 0.6269(5) 0.3519(4) 0.2440(3) 0.040(2) Uani 1 1 d . . . . .
C65 C 0.6455(6) 0.4126(6) 0.2358(3) 0.054(3) Uani 1 1 d . . . . .
H65A H 0.613711 0.438777 0.244098 0.082 Uiso 1 1 calc R U . . .
H65B H 0.648715 0.416819 0.212544 0.082 Uiso 1 1 calc R U . . .
H65C H 0.686134 0.421317 0.245679 0.082 Uiso 1 1 calc R U . . .
C66 C 0.5482(7) 0.1830(5) 0.3503(3) 0.0538(10) Uani 1 1 d . . . . .
C67 C 0.5823(7) 0.1842(5) 0.3812(3) 0.0538(10) Uani 1 1 d . . . . .
H67A H 0.553269 0.194621 0.398401 0.081 Uiso 1 1 calc R U . . .
H67B H 0.616254 0.212047 0.380052 0.081 Uiso 1 1 calc R U . . .
H67C H 0.599889 0.146644 0.385547 0.081 Uiso 1 1 calc R U . . .
C68 C 0.3956(5) 0.1730(5) 0.3579(3) 0.039(2) Uani 1 1 d . . . . .
C69 C 0.3696(6) 0.1127(5) 0.3640(3) 0.051(3) Uani 1 1 d . . . . .
H69A H 0.328799 0.108649 0.353520 0.076 Uiso 1 1 calc R U . . .
H69B H 0.364766 0.106771 0.387151 0.076 Uiso 1 1 calc R U . . .
H69C H 0.398844 0.084604 0.355380 0.076 Uiso 1 1 calc R U . . .
U4 U 0.73528(2) 0.35463(2) 0.37834(2) 0.02767(6) Uani 1 1 d . . . . .
U5 U 0.75710(2) 0.28456(2) 0.46639(2) 0.02885(7) Uani 1 1 d . . . . .
O36 O 0.8001(3) 0.3999(3) 0.39164(18) 0.0370(15) Uani 1 1 d . . . . .
O37 O 0.6709(3) 0.3108(3) 0.36367(16) 0.0355(15) Uani 1 1 d . . . . .
O38 O 0.6741(3) 0.4409(3) 0.37856(16) 0.0296(13) Uani 1 1 d . . . . .
O39 O 0.7421(3) 0.3870(3) 0.32653(16) 0.0361(14) Uani 1 1 d . . . . .
O40 O 0.7836(3) 0.2761(3) 0.40859(15) 0.0286(13) Uani 1 1 d . . . . .
O41 O 0.8087(3) 0.3443(3) 0.47296(17) 0.0394(16) Uani 1 1 d . . . . .
O42 O 0.8522(4) 0.2254(3) 0.47187(18) 0.0425(17) Uani 1 1 d D . . . .
H42D H 0.868203 0.226119 0.492509 0.064 Uiso 1 1 d DR U . . .
H42E H 0.873931 0.200992 0.458634 0.064 Uiso 1 1 d DR U . . .
O43 O 0.7063(4) 0.2235(3) 0.46035(16) 0.0397(16) Uani 1 1 d . . . . .
O44 O 0.7596(4) 0.2622(4) 0.51945(15) 0.0407(17) Uani 1 1 d . . . . .
O45 O 0.6909(3) 0.3429(3) 0.43262(15) 0.0302(13) Uani 1 1 d . . . . .
O46 O 0.8414(3) 0.1887(3) 0.40930(17) 0.0329(14) Uani 1 1 d . . . . .
O47 O 0.8624(5) 0.0715(4) 0.4137(3) 0.062(2) Uani 1 1 d . . . . .
O48 O 0.9075(6) 0.1162(5) 0.4572(3) 0.072(3) Uani 1 1 d D . . . .
O49 O 0.7244(3) 0.1085(3) 0.36218(19) 0.0399(16) Uani 1 1 d . . . . .
O50 O 0.7683(6) 0.0532(5) 0.3234(3) 0.085(4) Uani 1 1 d . . . . .
O51 O 0.7774(3) 0.1939(3) 0.31421(17) 0.0398(16) Uani 1 1 d . . . . .
O52 O 0.6692(4) 0.1868(4) 0.3121(2) 0.0454(18) Uani 1 1 d . . . . .
O53 O 0.5891(3) 0.3816(3) 0.42299(15) 0.0274(12) Uani 1 1 d . . . . .
O54 O 0.4586(3) 0.3753(3) 0.40433(16) 0.0346(15) Uani 1 1 d . . . . .
O55 O 0.4420(3) 0.4171(3) 0.35590(16) 0.0325(14) Uani 1 1 d D . . . .
O56 O 0.4953(3) 0.2535(3) 0.44415(16) 0.0307(13) Uani 1 1 d . . . . .
O57 O 0.4089(4) 0.2833(4) 0.4705(2) 0.049(2) Uani 1 1 d . . . . .
O58 O 0.5455(3) 0.2989(3) 0.50721(16) 0.0382(16) Uani 1 1 d . . . . .
O59 O 0.5556(5) 0.2039(4) 0.5086(2) 0.0538(10) Uani 1 1 d . . . . .
N4 N 0.8172(4) 0.2990(4) 0.3469(2) 0.0366(18) Uani 1 1 d . . . . .
N5 N 0.6735(4) 0.3391(4) 0.49789(19) 0.0312(16) Uani 1 1 d . . . . .
N6 N 0.6099(4) 0.4377(4) 0.3353(2) 0.039(2) Uani 1 1 d . . . . .
H6A H 0.633248 0.411357 0.326474 0.047 Uiso 1 1 calc R U . . .
H6B H 0.576406 0.450145 0.325243 0.047 Uiso 1 1 calc R U . . .
C74 C 0.9520(8) 0.4799(9) 0.2636(5) 0.090(5) Uani 1 1 d . U . . .
H74 H 0.947197 0.514513 0.252308 0.108 Uiso 1 1 calc R U . . .
C75 C 1.0123(8) 0.4550(10) 0.2647(5) 0.095(5) Uani 1 1 d . U . . .
H75 H 1.046242 0.472126 0.253571 0.114 Uiso 1 1 calc R U . . .
C76 C 1.0218(8) 0.4054(9) 0.2821(5) 0.088(4) Uani 1 1 d . U . . .
H76 H 1.062830 0.390667 0.284924 0.106 Uiso 1 1 calc R U . . .
C77 C 0.9678(7) 0.3762(8) 0.2960(5) 0.081(4) Uani 1 1 d . U . . .
H77 H 0.972667 0.339987 0.305459 0.097 Uiso 1 1 calc R U . . .
C79 C 0.8528(3) 0.3797(3) 0.31109(18) 0.040(2) Uani 1 1 d G . . . .
C78 C 0.9050(3) 0.4039(3) 0.2951(2) 0.047(3) Uani 1 1 d G . . . .
C73 C 0.8983(3) 0.4559(3) 0.2784(2) 0.060(4) Uani 1 1 d G . . . .
C72 C 0.8394(4) 0.4837(3) 0.2777(2) 0.059(3) Uani 1 1 d G . . . .
H72 H 0.834869 0.518469 0.266545 0.071 Uiso 1 1 calc R U . . .
C71 C 0.7872(3) 0.4595(3) 0.29374(19) 0.046(3) Uani 1 1 d G . . . .
H71 H 0.747723 0.478154 0.293294 0.055 Uiso 1 1 calc R U . . .
C70 C 0.7939(3) 0.4076(3) 0.31043(17) 0.038(2) Uani 1 1 d G . . . .
C80 C 0.8557(5) 0.3206(5) 0.3255(3) 0.038(2) Uani 1 1 d . . . . .
H80 H 0.888735 0.296852 0.318274 0.046 Uiso 1 1 calc R U . . .
C81 C 0.8297(5) 0.2403(4) 0.3588(2) 0.033(2) Uani 1 1 d . . . . .
H81 H 0.870317 0.226128 0.349895 0.040 Uiso 1 1 calc R U . . .
C82 C 0.8341(5) 0.2455(4) 0.3962(2) 0.0308(19) Uani 1 1 d . . . . .
H82 H 0.873187 0.267143 0.401218 0.037 Uiso 1 1 calc R U . . .
C83 C 0.7752(5) 0.1993(4) 0.3492(3) 0.036(2) Uani 1 1 d . . . . .
H83 H 0.734274 0.216581 0.355656 0.043 Uiso 1 1 calc R U . . .
C84 C 0.7824(5) 0.1413(5) 0.3657(2) 0.041(2) Uani 1 1 d . . . . .
H84 H 0.819230 0.120116 0.357018 0.049 Uiso 1 1 calc R U . . .
C85 C 0.7889(5) 0.1512(4) 0.4029(2) 0.036(2) Uani 1 1 d . . . . .
H85 H 0.749574 0.169072 0.411191 0.043 Uiso 1 1 calc R U . . .
C86 C 0.8010(7) 0.0970(5) 0.4211(3) 0.053(3) Uani 1 1 d . . . . .
H86A H 0.798853 0.104998 0.444408 0.064 Uiso 1 1 calc R U . . .
H86B H 0.767549 0.069458 0.415974 0.064 Uiso 1 1 calc R U . . .
C87 C 0.9092(9) 0.0820(6) 0.4344(4) 0.069(4) Uani 1 1 d . . . . .
C88 C 0.9724(10) 0.0570(9) 0.4233(6) 0.105(7) Uani 1 1 d . . . . .
H88A H 0.975780 0.017654 0.430573 0.157 Uiso 1 1 calc R U . . .
H88B H 1.006840 0.079248 0.432333 0.157 Uiso 1 1 calc R U . . .
H88C H 0.974683 0.058112 0.399823 0.157 Uiso 1 1 calc R U . . .
C89 C 0.7231(6) 0.0652(5) 0.3402(3) 0.052(3) Uani 1 1 d . . . . .
C90 C 0.6584(6) 0.0384(5) 0.3390(4) 0.059(3) Uani 1 1 d . . . . .
H90A H 0.628733 0.064867 0.329152 0.088 Uiso 1 1 calc R U . . .
H90B H 0.644504 0.029409 0.360814 0.088 Uiso 1 1 calc R U . . .
H90C H 0.660134 0.003543 0.326288 0.088 Uiso 1 1 calc R U . . .
C91 C 0.7186(5) 0.1889(4) 0.2989(3) 0.040(2) Uani 1 1 d . . . . .
C92 C 0.7285(7) 0.1879(6) 0.2627(3) 0.056(3) Uani 1 1 d . . . . .
H92A H 0.687767 0.188997 0.251863 0.084 Uiso 1 1 calc R U . . .
H92B H 0.750757 0.153196 0.256691 0.084 Uiso 1 1 calc R U . . .
H92C H 0.753389 0.220902 0.256263 0.084 Uiso 1 1 calc R U . . .
C96 C 0.7227(3) 0.3148(3) 0.61346(11) 0.036(2) Uani 1 1 d G . . . .
C95 C 0.7614(3) 0.2671(3) 0.60753(13) 0.0467(12) Uani 1 1 d G . . . .
H95 H 0.779221 0.246826 0.624942 0.056 Uiso 1 1 calc R U . . .
C94 C 0.7733(3) 0.2495(3) 0.57560(15) 0.039(2) Uani 1 1 d G . . . .
H94 H 0.799189 0.217585 0.571635 0.047 Uiso 1 1 calc R U . . .
C93 C 0.7467(3) 0.2798(3) 0.54958(11) 0.0467(12) Uani 1 1 d G . . . .
C102 C 0.7080(3) 0.3276(3) 0.55550(12) 0.034(2) Uani 1 1 d G . . . .
C101 C 0.6961(3) 0.3451(2) 0.58744(15) 0.038(2) Uani 1 1 d G . . . .
C97 C 0.7127(6) 0.3339(5) 0.6468(3) 0.0467(12) Uani 1 1 d . . . . .
H97 H 0.732578 0.313765 0.663641 0.056 Uiso 1 1 calc R U . . .
C98 C 0.6757(6) 0.3797(6) 0.6542(3) 0.0467(12) Uani 1 1 d . . . . .
H98 H 0.667987 0.389574 0.675892 0.056 Uiso 1 1 calc R U . . .
C99 C 0.6480(6) 0.4136(6) 0.6278(3) 0.0467(12) Uani 1 1 d . . . . .
H99 H 0.622487 0.445673 0.632161 0.056 Uiso 1 1 calc R U . . .
C100 C 0.6606(6) 0.3969(6) 0.5963(3) 0.049(3) Uani 1 1 d . . . . .
H100 H 0.645376 0.420131 0.579472 0.058 Uiso 1 1 calc R U . . .
C103 C 0.6687(5) 0.3494(4) 0.5292(2) 0.0334(19) Uani 1 1 d . . . . .
H103 H 0.635609 0.373994 0.535347 0.040 Uiso 1 1 calc R U . . .
C104 C 0.6199(4) 0.3563(4) 0.4775(2) 0.0265(17) Uani 1 1 d . . . . .
H104 H 0.596779 0.387738 0.488439 0.032 Uiso 1 1 calc R U . . .
C105 C 0.6420(4) 0.3773(4) 0.4445(2) 0.0270(17) Uani 1 1 d . . . . .
H105 H 0.659380 0.416287 0.447446 0.032 Uiso 1 1 calc R U . . .
C106 C 0.5749(4) 0.3020(4) 0.4757(2) 0.0296(18) Uani 1 1 d . . . . .
H106 H 0.600075 0.267023 0.471451 0.036 Uiso 1 1 calc R U . . .
C107 C 0.5258(4) 0.3103(4) 0.4495(2) 0.0265(17) Uani 1 1 d . . . . .
H107 H 0.493828 0.338754 0.456379 0.032 Uiso 1 1 calc R U . . .
C108 C 0.5564(4) 0.3286(4) 0.4176(2) 0.0270(17) Uani 1 1 d . . . . .
H108 H 0.587014 0.299052 0.410620 0.032 Uiso 1 1 calc R U . . .
C109 C 0.5076(4) 0.3386(4) 0.3906(2) 0.0315(19) Uani 1 1 d . . . . .
H10A H 0.527567 0.357211 0.372002 0.038 Uiso 1 1 calc R U . . .
H10B H 0.489345 0.302151 0.383527 0.038 Uiso 1 1 calc R U . . .
C110 C 0.4283(5) 0.4117(4) 0.3845(3) 0.035(2) Uani 1 1 d . . . . .
C111 C 0.3759(5) 0.4435(5) 0.4018(3) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.338343 0.419606 0.402773 0.064 Uiso 1 1 calc R U . . .
H11B H 0.366194 0.478468 0.390208 0.064 Uiso 1 1 calc R U . . .
H11C H 0.389410 0.452808 0.423651 0.064 Uiso 1 1 calc R U . . .
C112 C 0.4378(5) 0.2459(5) 0.4577(2) 0.039(2) Uani 1 1 d . . . . .
C113 C 0.4182(6) 0.1847(5) 0.4560(3) 0.048(3) Uani 1 1 d . . . . .
H11D H 0.455315 0.160429 0.458070 0.072 Uiso 1 1 calc R U . . .
H11E H 0.397772 0.177398 0.435420 0.072 Uiso 1 1 calc R U . . .
H11F H 0.388935 0.176373 0.473490 0.072 Uiso 1 1 calc R U . . .
C114 C 0.5430(7) 0.2470(6) 0.5221(3) 0.062(4) Uani 1 1 d . . . . .
C115 C 0.5149(8) 0.2533(9) 0.5555(4) 0.080(6) Uani 1 1 d . . . . .
H11G H 0.484401 0.222925 0.559217 0.120 Uiso 1 1 calc R U . . .
H11H H 0.493948 0.290040 0.557301 0.120 Uiso 1 1 calc R U . . .
H11I H 0.548345 0.250808 0.571594 0.120 Uiso 1 1 calc R U . . .
C116 C 0.6251(4) 0.4587(4) 0.3636(2) 0.0297(18) Uani 1 1 d . . . . .
C117 C 0.5872(5) 0.5070(4) 0.3793(3) 0.034(2) Uani 1 1 d . . . . .
C118 C 0.5297(5) 0.5243(4) 0.3663(3) 0.034(2) Uani 1 1 d . . . . .
H118 H 0.514156 0.507354 0.347289 0.041 Uiso 1 1 calc R U . . .
C119 C 0.4945(6) 0.5680(5) 0.3821(3) 0.044(2) Uani 1 1 d . . . . .
H119 H 0.454633 0.579008 0.374061 0.053 Uiso 1 1 calc R U . . .
C120 C 0.5196(6) 0.5949(5) 0.4099(3) 0.047(3) Uani 1 1 d . . . . .
H120 H 0.498410 0.625505 0.419848 0.057 Uiso 1 1 calc R U . . .
C121 C 0.5782(6) 0.5740(5) 0.4224(3) 0.051(3) Uani 1 1 d . . . . .
H121 H 0.594750 0.590010 0.441430 0.061 Uiso 1 1 calc R U . . .
C122 C 0.6109(6) 0.5310(5) 0.4070(3) 0.044(2) Uani 1 1 d . . . . .
H122 H 0.649577 0.518101 0.415560 0.053 Uiso 1 1 calc R U . . .
O2 O 0.22858(2) 0.45533(2) 0.21706(2) 0.072(3) Uani 1 1 d D . . . .
H2A H 0.22377(2) 0.48264(2) 0.23254(2) 0.108 Uiso 1 1 d D U . . .
H2B H 0.27161(2) 0.45673(2) 0.21759(2) 0.108 Uiso 1 1 d D U . . .
H2C H 0.22658(2) 0.42609(2) 0.23154(2) 0.108 Uiso 1 1 d D U . . .
O60 O 0.7583(5) 0.4304(3) 0.1706(2) 0.0538(10) Uani 1 1 d . U . . .
C123 C 0.8425(14) 0.3976(11) 0.2036(7) 0.124(8) Uani 1 1 d . U . . .
H12A H 0.850968 0.363919 0.190584 0.186 Uiso 1 1 calc R U . . .
H12B H 0.809973 0.388862 0.219427 0.186 Uiso 1 1 calc R U . . .
H12C H 0.880945 0.409153 0.214669 0.186 Uiso 1 1 calc R U . . .
C124 C 0.8203(10) 0.4453(9) 0.1821(5) 0.090(4) Uani 1 1 d . U . . .
H12D H 0.818596 0.481258 0.194303 0.108 Uiso 1 1 calc R U . . .
H12E H 0.849401 0.450208 0.163870 0.108 Uiso 1 1 calc R U . . .
C125 C 0.7362(9) 0.4682(7) 0.1468(5) 0.075(4) Uani 1 1 d . U . . .
H12F H 0.765757 0.468404 0.128567 0.090 Uiso 1 1 calc R U . . .
H12G H 0.734683 0.507028 0.155811 0.090 Uiso 1 1 calc R U . . .
C126 C 0.6734(12) 0.4524(12) 0.1353(6) 0.118(7) Uani 1 1 d . U . . .
H12H H 0.662989 0.474793 0.116302 0.177 Uiso 1 1 calc R U . . .
H12I H 0.642454 0.459779 0.152187 0.177 Uiso 1 1 calc R U . . .
H12J H 0.672895 0.412052 0.129859 0.177 Uiso 1 1 calc R U . . .
N7 N 0.0194(8) 0.6343(7) 0.4417(5) 0.102(4) Uani 1 1 d . . . . .
C134 C 0.0018(10) 0.5913(9) 0.4479(7) 0.102(4) Uani 1 1 d . . . . .
C139 C 0.0079(4) 0.4367(4) 0.4741(3) 0.073(4) Uani 1 1 d G . . . .
H139 H 0.037921 0.409861 0.481278 0.087 Uiso 1 1 calc R U . . .
C140 C 0.0268(3) 0.4927(4) 0.4666(3) 0.061(3) Uani 1 1 d G . . . .
H140 H 0.069459 0.503431 0.468795 0.073 Uiso 1 1 calc R U . . .
C135 C -0.0181(4) 0.5328(3) 0.4559(3) 0.070(4) Uani 1 1 d G . . . .
C136 C -0.0820(4) 0.5168(4) 0.4527(3) 0.066(4) Uani 1 1 d G . . . .
H136 H -0.111999 0.543616 0.445522 0.080 Uiso 1 1 calc R U . . .
C137 C -0.1008(3) 0.4607(4) 0.4602(3) 0.076(5) Uani 1 1 d G . . . .
H137 H -0.143539 0.450047 0.458005 0.091 Uiso 1 1 calc R U . . .
C138 C -0.0559(5) 0.4207(3) 0.4709(3) 0.079(5) Uani 1 1 d G . . . .
H138 H -0.068579 0.383169 0.475883 0.095 Uiso 1 1 calc R U . . .
N8 N 0.0159(7) 0.5533(10) 0.3530(5) 0.109(6) Uani 1 1 d . U . . .
C127 C -0.0340(8) 0.5600(9) 0.3615(5) 0.086(4) Uani 1 1 d . U . . .
C129 C -0.1107(5) 0.6262(4) 0.3851(3) 0.087(4) Uani 1 1 d G U . . .
H129 H -0.079055 0.654460 0.385580 0.105 Uiso 1 1 calc R U . . .
C130 C -0.1714(5) 0.6382(4) 0.3971(3) 0.086(4) Uani 1 1 d G U . . .
H130 H -0.180499 0.674561 0.405641 0.104 Uiso 1 1 calc R U . . .
C131 C -0.2187(4) 0.5959(5) 0.3964(3) 0.082(4) Uani 1 1 d G U . . .
H131 H -0.259320 0.603980 0.404432 0.098 Uiso 1 1 calc R U . . .
C132 C -0.2051(4) 0.5416(4) 0.3836(3) 0.070(3) Uani 1 1 d G U . . .
H132 H -0.236699 0.513298 0.383163 0.084 Uiso 1 1 calc R U . . .
C133 C -0.1443(5) 0.5295(4) 0.3716(3) 0.072(3) Uani 1 1 d G U . . .
H133 H -0.135256 0.493196 0.363102 0.086 Uiso 1 1 calc R U . . .
C128 C -0.0971(4) 0.5718(5) 0.3724(3) 0.077(3) Uani 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'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 4 0.0638
2 0 -5 0.0750
-2 0 5 0.0699
0 0 -1 0.0565
-1 1 -5 0.0580
4 -3 5 0.0902
-3 2 -5 0.0451
-5 5 -3 0.0622
-2 -1 -5 0.0396
-5 1 -3 0.0450
5 1 5 0.0839
5 0 3 0.0815
-2 3 5 0.0733
2 4 5 0.0964
5 0 -2 0.0784
-5 1 3 0.0541
-5 3 1 0.0565
0 3 5 0.0865
0 1 5 0.0794
0 -1 -5 0.0614
0 1 -1 0.1013
-3 -2 5 0.0690
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
U3 U1 U2 60.631(7) . . ?
O1 U1 U2 33.803(6) . . ?
O1 U1 U3 35.113(6) . . ?
O1 U1 N1 134.26(19) . . ?
O3 U1 U2 79.5(2) . . ?
O3 U1 U3 74.9(2) . . ?
O3 U1 O1 92.3(2) . . ?
O3 U1 O5 90.3(3) . . ?
O3 U1 O6 87.8(3) . . ?
O3 U1 O14 87.8(3) . . ?
O3 U1 N1 85.3(3) . . ?
O4 U1 U2 100.1(2) . . ?
O4 U1 U3 106.8(2) . . ?
O4 U1 O1 88.4(2) . . ?
O4 U1 O3 177.8(3) . . ?
O4 U1 O5 89.9(3) . . ?
O4 U1 O6 90.7(3) . . ?
O4 U1 O14 94.3(3) . . ?
O4 U1 N1 92.7(3) . . ?
O5 U1 U2 167.15(18) . . ?
O5 U1 U3 124.28(19) . . ?
O5 U1 O1 156.25(17) . . ?
O5 U1 O6 137.4(2) . . ?
O5 U1 O14 91.7(2) . . ?
O5 U1 N1 69.5(3) . . ?
O6 U1 U2 35.55(15) . . ?
O6 U1 U3 96.18(15) . . ?
O6 U1 O1 66.36(15) . . ?
O6 U1 O14 130.7(2) . . ?
O6 U1 N1 67.9(2) . . ?
O14 U1 U2 95.56(15) . . ?
O14 U1 U3 35.82(15) . . ?
O14 U1 O1 64.81(15) . . ?
O14 U1 N1 159.9(2) . . ?
N1 U1 U2 101.68(19) . . ?
N1 U1 U3 155.24(19) . . ?
U1 U2 U3 59.245(7) . . ?
O1 U2 U1 34.078(6) . . ?
O1 U2 U3 33.774(6) . . ?
O1 U2 O6 65.61(15) . . ?
O1 U2 O10 64.63(16) . . ?
O1 U2 N2 128.53(18) . . ?
O6 U2 U1 34.48(15) . . ?
O6 U2 U3 93.72(15) . . ?
O6 U2 O10 128.3(2) . . ?
O6 U2 N2 165.0(2) . . ?
O7 U2 U1 80.1(2) . . ?
O7 U2 U3 77.6(2) . . ?
O7 U2 O1 94.5(2) . . ?
O7 U2 O6 86.4(3) . . ?
O7 U2 O8 179.5(3) . . ?
O7 U2 O9 88.4(4) . . ?
O7 U2 O10 84.2(3) . . ?
O7 U2 N2 96.6(3) . . ?
O8 U2 U1 99.4(2) . . ?
O8 U2 U3 102.3(2) . . ?
O8 U2 O1 85.2(2) . . ?
O8 U2 O6 93.1(3) . . ?
O8 U2 O9 91.8(4) . . ?
O8 U2 O10 96.1(3) . . ?
O8 U2 N2 84.0(3) . . ?
O9 U2 U1 129.0(2) . . ?
O9 U2 U3 162.5(3) . . ?
O9 U2 O1 161.0(3) . . ?
O9 U2 O6 95.9(3) . . ?
O9 U2 O10 134.4(3) . . ?
O9 U2 N2 69.6(3) . . ?
O10 U2 U1 93.81(16) . . ?
O10 U2 U3 34.62(16) . . ?
O10 U2 N2 66.8(3) . . ?
N2 U2 U1 160.6(2) . . ?
N2 U2 U3 101.3(2) . . ?
U1 U3 U2 60.125(7) . . ?
O1 U3 U1 35.030(6) . . ?
O1 U3 U2 33.424(6) . . ?
O1 U3 O10 65.01(16) . . ?
O1 U3 O14 64.07(14) . . ?
O1 U3 N3 128.83(19) . . ?
O10 U3 U1 95.43(16) . . ?
O10 U3 U2 35.36(16) . . ?
O10 U3 O14 128.8(2) . . ?
O10 U3 N3 166.1(2) . . ?
O11 U3 U1 76.4(2) . . ?
O11 U3 U2 80.0(2) . . ?
O11 U3 O1 93.5(2) . . ?
O11 U3 O10 89.5(3) . . ?
O11 U3 O12 177.8(3) . . ?
O11 U3 O13 88.7(3) . . ?
O11 U3 O14 88.9(3) . . ?
O11 U3 N3 88.7(3) . . ?
O12 U3 U1 105.6(2) . . ?
O12 U3 U2 101.87(19) . . ?
O12 U3 O1 88.7(2) . . ?
O12 U3 O10 91.3(3) . . ?
O12 U3 O13 89.1(3) . . ?
O12 U3 O14 92.2(3) . . ?
O12 U3 N3 90.0(3) . . ?
O13 U3 U1 160.59(17) . . ?
O13 U3 U2 130.05(16) . . ?
O13 U3 O1 161.66(16) . . ?
O13 U3 O10 96.9(2) . . ?
O13 U3 O14 134.2(2) . . ?
O13 U3 N3 69.4(2) . . ?
O14 U3 U1 35.08(13) . . ?
O14 U3 U2 94.34(13) . . ?
O14 U3 N3 64.9(2) . . ?
N3 U3 U1 97.49(18) . . ?
N3 U3 U2 156.66(18) . . ?
U1 O1 U3 109.856(10) . . ?
U1 O1 H1 107.085(7) . . ?
U2 O1 U1 112.119(10) . . ?
U2 O1 U3 112.803(10) . . ?
U2 O1 H1 108.003(7) . . ?
U3 O1 H1 106.643(7) . . ?
C1 O5 U1 134.8(7) . . ?
U1 O6 U2 110.0(2) . . ?
C13 O6 U1 121.1(5) . . ?
C13 O6 U2 122.9(5) . . ?
C24 O9 U2 141.3(8) . . ?
U3 O10 U2 110.0(2) . . ?
C36 O10 U2 113.7(5) . . ?
C36 O10 U3 126.6(6) . . ?
C47 O13 U3 130.7(5) . . ?
U1 O14 U3 109.1(2) . . ?
C59 O14 U1 120.1(5) . . ?
C59 O14 U3 123.6(5) . . ?
C13 O15 C14 112.6(7) . . ?
C18 O16 C17 116.0(9) . . ?
C20 O18 C15 119.9(8) . . ?
C22 O20 C16 119.1(10) . . ?
C37 O22 C36 114.6(7) . . ?
C41 O23 C40 118.0(9) . . ?
C43 O25 C38 121.2(10) . . ?
C45 O27 C39 118.1(9) . . ?
C59 O29 C62 113.7(7) . . ?
C64 O30 C63 116.8(8) . . ?
C66 O32 C61 117.4(9) . . ?
C68 O34 C60 117.4(8) . . ?
C11 N1 U1 129.5(7) . . ?
C11 N1 C12 116.7(8) . . ?
C12 N1 U1 113.5(6) . . ?
C34 N2 U2 131.1(7) . . ?
C34 N2 C35 113.8(8) . . ?
C35 N2 U2 115.1(6) . . ?
C57 N3 U3 126.6(6) . . ?
C57 N3 C58 114.9(8) . . ?
C58 N3 U3 116.8(6) . . ?
O5 C1 C2 116.2(10) . . ?
O5 C1 C10 122.3(10) . . ?
C10 C1 C2 121.4(10) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(11) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(12) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C9 119.7(11) . . ?
C5 C4 C3 119.6(12) . . ?
C5 C4 C9 120.6(12) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(13) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(13) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(13) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 118.4 . . ?
C7 C8 C9 123.2(11) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C4 115.8(11) . . ?
C8 C9 C10 125.0(10) . . ?
C10 C9 C4 119.2(10) . . ?
C1 C10 C9 118.7(10) . . ?
C1 C10 C11 120.1(9) . . ?
C9 C10 C11 121.1(10) . . ?
N1 C11 C10 125.1(9) . . ?
N1 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
N1 C12 H12 108.8 . . ?
N1 C12 C13 108.4(8) . . ?
N1 C12 C16 110.9(9) . . ?
C13 C12 H12 108.8 . . ?
C16 C12 H12 108.8 . . ?
C16 C12 C13 111.0(8) . . ?
O6 C13 O15 112.6(8) . . ?
O6 C13 C12 109.7(7) . . ?
O6 C13 H13 108.4 . . ?
O15 C13 C12 109.3(7) . . ?
O15 C13 H13 108.4 . . ?
C12 C13 H13 108.4 . . ?
O15 C14 H14 110.0 . . ?
O15 C14 C15 109.1(8) . . ?
O15 C14 C17 107.5(8) . . ?
C15 C14 H14 110.0 . . ?
C15 C14 C17 110.2(8) . . ?
C17 C14 H14 110.0 . . ?
O18 C15 C14 105.6(7) . . ?
O18 C15 H15 111.3 . . ?
O18 C15 C16 108.9(9) . . ?
C14 C15 H15 111.3 . . ?
C14 C15 C16 108.4(9) . . ?
C16 C15 H15 111.3 . . ?
O20 C16 C12 105.2(10) . . ?
O20 C16 C15 111.2(10) . . ?
O20 C16 H16 108.8 . . ?
C12 C16 H16 108.8 . . ?
C15 C16 C12 113.8(10) . . ?
C15 C16 H16 108.8 . . ?
O16 C17 C14 104.6(8) . . ?
O16 C17 H17A 110.8 . . ?
O16 C17 H17B 110.8 . . ?
C14 C17 H17A 110.8 . . ?
C14 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
O16 C18 C19 108.9(11) . . ?
O17 C18 O16 125.6(12) . . ?
O17 C18 C19 125.5(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O18 C20 C21 109.9(9) . . ?
O19 C20 O18 122.5(10) . . ?
O19 C20 C21 127.6(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O20 C22 C23 109.9(10) . . ?
O21 C22 O20 122.8(11) . . ?
O21 C22 C23 127.3(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O9 C24 C25 117.5(11) . . ?
O9 C24 C33 122.2(10) . . ?
C25 C24 C33 120.2(10) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(13) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C27 122.8(12) . . ?
C27 C26 H26 118.6 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 C32 120.0 . . ?
C32 C27 C26 119.5(7) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C33 117.6(7) . . ?
C31 C32 C27 120.0 . . ?
C31 C32 C33 122.4(7) . . ?
C24 C33 C32 120.3(9) . . ?
C24 C33 C34 123.2(9) . . ?
C34 C33 C32 116.5(10) . . ?
N2 C34 C33 123.2(10) . . ?
N2 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
N2 C35 H35 110.8 . . ?
N2 C35 C39 105.4(9) . . ?
C36 C35 N2 108.3(8) . . ?
C36 C35 H35 110.8 . . ?
C36 C35 C39 110.4(8) . . ?
C39 C35 H35 110.8 . . ?
O10 C36 O22 113.3(7) . . ?
O10 C36 C35 110.1(8) . . ?
O10 C36 H36 108.1 . . ?
O22 C36 C35 108.9(8) . . ?
O22 C36 H36 108.1 . . ?
C35 C36 H36 108.1 . . ?
O22 C37 H37 109.2 . . ?
O22 C37 C38 113.3(8) . . ?
O22 C37 C40 105.8(8) . . ?
C38 C37 H37 109.2 . . ?
C38 C37 C40 110.0(9) . . ?
C40 C37 H37 109.2 . . ?
O25 C38 C37 104.9(8) . . ?
O25 C38 H38 109.1 . . ?
O25 C38 C39 108.7(9) . . ?
C37 C38 H38 109.1 . . ?
C37 C38 C39 115.7(9) . . ?
C39 C38 H38 109.1 . . ?
O27 C39 C35 107.6(8) . . ?
O27 C39 C38 110.9(8) . . ?
O27 C39 H39 110.2 . . ?
C35 C39 C38 107.6(9) . . ?
C35 C39 H39 110.2 . . ?
C38 C39 H39 110.2 . . ?
O23 C40 C37 106.8(8) . . ?
O23 C40 H40A 110.4 . . ?
O23 C40 H40B 110.4 . . ?
C37 C40 H40A 110.4 . . ?
C37 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
O23 C41 C42 109.0(10) . . ?
O24 C41 O23 126.6(11) . . ?
O24 C41 C42 124.4(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O25 C43 C44 112.7(12) . . ?
O26 C43 O25 122.4(12) . . ?
O26 C43 C44 124.6(12) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O27 C45 C46 110.9(13) . . ?
O28 C45 O27 121.9(12) . . ?
O28 C45 C46 127.2(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
O13 C47 C48 117.0(5) . . ?
O13 C47 C56 123.0(5) . . ?
C48 C47 C56 120.0 . . ?
C47 C56 C57 119.6(6) . . ?
C55 C56 C47 120.0 . . ?
C55 C56 C57 119.6(6) . . ?
C56 C55 C50 120.0 . . ?
C56 C55 C54 123.8(6) . . ?
C50 C55 C54 116.0(6) . . ?
C55 C50 C49 120.0 . . ?
C55 C50 C51 121.5(8) . . ?
C49 C50 C51 118.5(8) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.7(12) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.2(12) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(13) . . ?
C54 C53 H53 120.0 . . ?
C55 C54 H54 118.6 . . ?
C53 C54 C55 122.9(11) . . ?
C53 C54 H54 118.6 . . ?
N3 C57 C56 125.0(9) . . ?
N3 C57 H57 117.5 . . ?
C56 C57 H57 117.5 . . ?
N3 C58 H58 109.6 . . ?
N3 C58 C59 104.8(7) . . ?
N3 C58 C60 110.9(8) . . ?
C59 C58 H58 109.6 . . ?
C60 C58 H58 109.6 . . ?
C60 C58 C59 112.1(7) . . ?
O14 C59 C58 108.8(7) . . ?
O14 C59 H59 108.2 . . ?
O29 C59 O14 114.1(8) . . ?
O29 C59 C58 109.1(8) . . ?
O29 C59 H59 108.2 . . ?
C58 C59 H59 108.2 . . ?
O34 C60 C58 104.9(7) . . ?
O34 C60 H60 110.5 . . ?
O34 C60 C61 112.1(7) . . ?
C58 C60 H60 110.5 . . ?
C61 C60 C58 108.2(8) . . ?
C61 C60 H60 110.5 . . ?
O32 C61 C60 111.1(8) . . ?
O32 C61 H61 110.5 . . ?
O32 C61 C62 105.5(7) . . ?
C60 C61 H61 110.5 . . ?
C60 C61 C62 108.6(7) . . ?
C62 C61 H61 110.5 . . ?
O29 C62 C61 107.1(8) . . ?
O29 C62 H62 111.4 . . ?
O29 C62 C63 108.5(8) . . ?
C61 C62 H62 111.4 . . ?
C63 C62 C61 106.9(8) . . ?
C63 C62 H62 111.4 . . ?
O30 C63 C62 106.6(8) . . ?
O30 C63 H63A 110.4 . . ?
O30 C63 H63B 110.4 . . ?
C62 C63 H63A 110.4 . . ?
C62 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
O30 C64 C65 109.6(10) . . ?
O31 C64 O30 124.3(10) . . ?
O31 C64 C65 126.1(11) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O32 C66 C67 114.0(11) . . ?
O33 C66 O32 122.2(12) . . ?
O33 C66 C67 123.7(11) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O34 C68 C69 110.0(10) . . ?
O35 C68 O34 123.7(9) . . ?
O35 C68 C69 126.3(10) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O36 U4 U5 82.9(2) . . ?
O36 U4 O38 85.1(3) . . ?
O36 U4 O39 92.5(3) . . ?
O36 U4 O40 88.2(3) . . ?
O36 U4 O45 94.4(3) . . ?
O36 U4 N4 86.5(3) . . ?
O37 U4 U5 99.1(2) . . ?
O37 U4 O36 177.9(3) . . ?
O37 U4 O38 94.2(3) . . ?
O37 U4 O39 85.5(3) . . ?
O37 U4 O40 93.4(3) . . ?
O37 U4 O45 87.4(3) . . ?
O37 U4 N4 92.9(3) . . ?
O38 U4 U5 113.70(16) . . ?
O38 U4 O40 148.8(2) . . ?
O38 U4 O45 83.4(2) . . ?
O38 U4 N4 143.7(3) . . ?
O39 U4 U5 168.69(18) . . ?
O39 U4 O38 76.0(2) . . ?
O39 U4 O40 134.8(2) . . ?
O39 U4 O45 157.6(2) . . ?
O39 U4 N4 69.1(3) . . ?
O40 U4 U5 35.17(15) . . ?
O40 U4 O45 66.8(2) . . ?
O40 U4 N4 65.8(2) . . ?
O45 U4 U5 33.67(15) . . ?
O45 U4 N4 132.5(2) . . ?
N4 U4 U5 100.18(19) . . ?
O40 U5 U4 34.89(14) . . ?
O40 U5 N5 134.1(2) . . ?
O41 U5 U4 83.6(2) . . ?
O41 U5 O40 94.1(3) . . ?
O41 U5 O42 85.9(3) . . ?
O41 U5 O43 178.7(3) . . ?
O41 U5 O44 91.1(3) . . ?
O41 U5 O45 90.0(3) . . ?
O41 U5 N5 87.3(3) . . ?
O42 U5 U4 114.09(18) . . ?
O42 U5 O40 81.8(2) . . ?
O42 U5 N5 143.8(2) . . ?
O43 U5 U4 97.4(2) . . ?
O43 U5 O40 86.4(3) . . ?
O43 U5 O42 93.0(3) . . ?
O43 U5 O44 88.0(3) . . ?
O43 U5 O45 91.3(3) . . ?
O43 U5 N5 93.2(3) . . ?
O44 U5 U4 167.98(19) . . ?
O44 U5 O40 156.9(2) . . ?
O44 U5 O42 76.1(3) . . ?
O44 U5 O45 135.3(2) . . ?
O44 U5 N5 68.5(2) . . ?
O45 U5 U4 34.40(15) . . ?
O45 U5 O40 67.3(2) . . ?
O45 U5 O42 148.5(2) . . ?
O45 U5 N5 66.9(2) . . ?
N5 U5 U4 100.34(17) . . ?
C116 O38 U4 135.3(6) . . ?
C70 O39 U4 128.8(5) . . ?
U4 O40 U5 109.9(2) . . ?
C82 O40 U4 121.3(6) . . ?
C82 O40 U5 125.3(5) . . ?
U5 O42 H42D 112.1 . . ?
U5 O42 H42E 135.1 . . ?
H42D O42 H42E 112.6 . . ?
C93 O44 U5 145.9(6) . . ?
U5 O45 U4 111.9(2) . . ?
C105 O45 U4 122.7(5) . . ?
C105 O45 U5 123.6(5) . . ?
C85 O46 C82 114.1(7) . . ?
C87 O47 C86 116.8(11) . . ?
C89 O49 C84 118.5(9) . . ?
C91 O51 C83 115.5(8) . . ?
C105 O53 C108 114.3(6) . . ?
C110 O54 C109 118.3(8) . . ?
C112 O56 C107 116.4(8) . . ?
C114 O58 C106 117.9(9) . . ?
C80 N4 U4 125.2(7) . . ?
C80 N4 C81 118.3(9) . . ?
C81 N4 U4 115.5(6) . . ?
C103 N5 U5 130.4(7) . . ?
C103 N5 C104 117.0(8) . . ?
C104 N5 U5 112.4(5) . . ?
H6A N6 H6B 120.0 . . ?
C116 N6 H6A 120.0 . . ?
C116 N6 H6B 120.0 . . ?
C75 C74 H74 118.2 . . ?
C75 C74 C73 123.7(15) . . ?
C73 C74 H74 118.2 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.8(15) . . ?
C76 C75 H75 120.1 . . ?
C75 C76 H76 120.4 . . ?
C75 C76 C77 119.2(16) . . ?
C77 C76 H76 120.4 . . ?
C76 C77 H77 120.3 . . ?
C76 C77 C78 119.5(14) . . ?
C78 C77 H77 120.3 . . ?
C78 C79 C70 120.0 . . ?
C78 C79 C80 121.5(6) . . ?
C70 C79 C80 118.0(6) . . ?
C79 C78 C77 121.1(8) . . ?
C73 C78 C77 118.8(8) . . ?
C73 C78 C79 120.0 . . ?
C78 C73 C74 118.5(9) . . ?
C78 C73 C72 120.0 . . ?
C72 C73 C74 121.4(9) . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
O39 C70 C79 122.4(5) . . ?
O39 C70 C71 117.6(5) . . ?
C71 C70 C79 120.0 . . ?
N4 C80 C79 126.8(9) . . ?
N4 C80 H80 116.6 . . ?
C79 C80 H80 116.6 . . ?
N4 C81 H81 110.0 . . ?
N4 C81 C82 105.5(8) . . ?
N4 C81 C83 111.0(8) . . ?
C82 C81 H81 110.0 . . ?
C83 C81 H81 110.0 . . ?
C83 C81 C82 110.2(8) . . ?
O40 C82 O46 114.8(8) . . ?
O40 C82 C81 111.4(8) . . ?
O40 C82 H82 107.5 . . ?
O46 C82 C81 108.0(8) . . ?
O46 C82 H82 107.5 . . ?
C81 C82 H82 107.5 . . ?
O51 C83 C81 106.5(8) . . ?
O51 C83 H83 109.2 . . ?
O51 C83 C84 111.3(8) . . ?
C81 C83 H83 109.2 . . ?
C84 C83 C81 111.4(8) . . ?
C84 C83 H83 109.2 . . ?
O49 C84 C83 110.0(8) . . ?
O49 C84 H84 111.2 . . ?
O49 C84 C85 104.6(8) . . ?
C83 C84 H84 111.2 . . ?
C83 C84 C85 108.5(9) . . ?
C85 C84 H84 111.2 . . ?
O46 C85 C84 109.8(8) . . ?
O46 C85 H85 109.1 . . ?
O46 C85 C86 107.0(9) . . ?
C84 C85 H85 109.1 . . ?
C86 C85 C84 112.7(9) . . ?
C86 C85 H85 109.1 . . ?
O47 C86 C85 113.1(11) . . ?
O47 C86 H86A 109.0 . . ?
O47 C86 H86B 109.0 . . ?
C85 C86 H86A 109.0 . . ?
C85 C86 H86B 109.0 . . ?
H86A C86 H86B 107.8 . . ?
O47 C87 C88 112.7(15) . . ?
O48 C87 O47 125.9(15) . . ?
O48 C87 C88 120.1(17) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O49 C89 C90 110.6(11) . . ?
O50 C89 O49 122.6(12) . . ?
O50 C89 C90 126.8(12) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O51 C91 C92 109.1(10) . . ?
O52 C91 O51 125.4(10) . . ?
O52 C91 C92 125.5(10) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C95 C96 C101 120.0 . . ?
C95 C96 C97 119.3(7) . . ?
C101 C96 C97 120.6(7) . . ?
C96 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C93 C94 H94 120.0 . . ?
O44 C93 C94 118.4(5) . . ?
O44 C93 C102 121.6(5) . . ?
C102 C93 C94 120.0 . . ?
C93 C102 C103 118.6(6) . . ?
C101 C102 C93 120.0 . . ?
C101 C102 C103 119.7(6) . . ?
C96 C101 C100 115.4(6) . . ?
C102 C101 C96 120.0 . . ?
C102 C101 C100 124.5(6) . . ?
C96 C97 H97 118.8 . . ?
C98 C97 C96 122.3(10) . . ?
C98 C97 H97 118.8 . . ?
C97 C98 H98 120.5 . . ?
C97 C98 C99 119.1(11) . . ?
C99 C98 H98 120.5 . . ?
C98 C99 H99 121.1 . . ?
C100 C99 C98 117.9(12) . . ?
C100 C99 H99 121.1 . . ?
C101 C100 H100 117.8 . . ?
C99 C100 C101 124.4(11) . . ?
C99 C100 H100 117.8 . . ?
N5 C103 C102 128.5(9) . . ?
N5 C103 H103 115.8 . . ?
C102 C103 H103 115.8 . . ?
N5 C104 H104 108.7 . . ?
N5 C104 C105 111.4(7) . . ?
N5 C104 C106 105.6(7) . . ?
C105 C104 H104 108.7 . . ?
C105 C104 C106 113.5(7) . . ?
C106 C104 H104 108.7 . . ?
O45 C105 O53 113.5(7) . . ?
O45 C105 C104 110.9(7) . . ?
O45 C105 H105 107.5 . . ?
O53 C105 C104 109.8(7) . . ?
O53 C105 H105 107.5 . . ?
C104 C105 H105 107.5 . . ?
O58 C106 C104 104.7(7) . . ?
O58 C106 H106 110.4 . . ?
O58 C106 C107 110.9(7) . . ?
C104 C106 H106 110.4 . . ?
C107 C106 C104 110.0(7) . . ?
C107 C106 H106 110.4 . . ?
O56 C107 C106 106.7(7) . . ?
O56 C107 H107 110.3 . . ?
O56 C107 C108 107.8(7) . . ?
C106 C107 H107 110.3 . . ?
C106 C107 C108 111.3(7) . . ?
C108 C107 H107 110.3 . . ?
O53 C108 C107 108.3(7) . . ?
O53 C108 H108 109.4 . . ?
O53 C108 C109 107.7(7) . . ?
C107 C108 H108 109.4 . . ?
C107 C108 C109 112.6(7) . . ?
C109 C108 H108 109.4 . . ?
O54 C109 C108 106.5(7) . . ?
O54 C109 H10A 110.4 . . ?
O54 C109 H10B 110.4 . . ?
C108 C109 H10A 110.4 . . ?
C108 C109 H10B 110.4 . . ?
H10A C109 H10B 108.6 . . ?
O54 C110 C111 111.8(9) . . ?
O55 C110 O54 122.9(9) . . ?
O55 C110 C111 125.3(9) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
O56 C112 C113 110.9(10) . . ?
O57 C112 O56 123.2(10) . . ?
O57 C112 C113 125.8(11) . . ?
C112 C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
C112 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
O58 C114 C115 110.0(13) . . ?
O59 C114 O58 122.5(12) . . ?
O59 C114 C115 127.1(14) . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
O38 C116 N6 120.7(9) . . ?
O38 C116 C117 117.5(9) . . ?
N6 C116 C117 121.8(9) . . ?
C118 C117 C116 120.8(10) . . ?
C122 C117 C116 117.7(9) . . ?
C122 C117 C118 121.4(10) . . ?
C117 C118 H118 120.3 . . ?
C117 C118 C119 119.4(10) . . ?
C119 C118 H118 120.3 . . ?
C118 C119 H119 120.2 . . ?
C120 C119 C118 119.7(11) . . ?
C120 C119 H119 120.2 . . ?
C119 C120 H120 121.0 . . ?
C119 C120 C121 117.9(11) . . ?
C121 C120 H120 121.0 . . ?
C120 C121 H121 119.4 . . ?
C122 C121 C120 121.3(12) . . ?
C122 C121 H121 119.4 . . ?
C117 C122 C121 120.1(11) . . ?
C117 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
H2A O2 H2B 93.969(1) . . ?
H2A O2 H2C 93.441(1) . . ?
H2B O2 H2C 93.299(1) . . ?
C125 O60 C124 112.5(13) . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C124 C123 H12A 109.5 . . ?
C124 C123 H12B 109.5 . . ?
C124 C123 H12C 109.5 . . ?
O60 C124 C123 107.5(18) . . ?
O60 C124 H12D 110.2 . . ?
O60 C124 H12E 110.2 . . ?
C123 C124 H12D 110.2 . . ?
C123 C124 H12E 110.2 . . ?
H12D C124 H12E 108.5 . . ?
O60 C125 H12F 109.3 . . ?
O60 C125 H12G 109.3 . . ?
O60 C125 C126 111.8(16) . . ?
H12F C125 H12G 107.9 . . ?
C126 C125 H12F 109.3 . . ?
C126 C125 H12G 109.3 . . ?
C125 C126 H12H 109.5 . . ?
C125 C126 H12I 109.5 . . ?
C125 C126 H12J 109.5 . . ?
H12H C126 H12I 109.5 . . ?
H12H C126 H12J 109.5 . . ?
H12I C126 H12J 109.5 . . ?
N7 C134 C135 177(3) . . ?
C140 C139 H139 120.0 . . ?
C140 C139 C138 120.0 . . ?
C138 C139 H139 120.0 . . ?
C139 C140 H140 120.0 . . ?
C139 C140 C135 120.0 . . ?
C135 C140 H140 120.0 . . ?
C140 C135 C134 119.9(11) . . ?
C136 C135 C134 120.1(10) . . ?
C136 C135 C140 120.0 . . ?
C135 C136 H136 120.0 . . ?
C137 C136 C135 120.0 . . ?
C137 C136 H136 120.0 . . ?
C136 C137 H137 120.0 . . ?
C136 C137 C138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C139 C138 H138 120.0 . . ?
C137 C138 C139 120.0 . . ?
C137 C138 H138 120.0 . . ?
N8 C127 C128 177(2) . . ?
C130 C129 H129 120.0 . . ?
C130 C129 C128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C129 C130 H130 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 H131 120.0 . . ?
C130 C131 C132 120.0 . . ?
C132 C131 H131 120.0 . . ?
C131 C132 H132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C133 C132 H132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C132 C133 C128 120.0 . . ?
C128 C133 H133 120.0 . . ?
C129 C128 C127 118.7(12) . . ?
C133 C128 C127 121.2(12) . . ?
C133 C128 C129 120.0 . . ?
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 3.9706(4) . ?
U1 U3 3.9351(4) . ?
U1 O1 2.4016(3) . ?
U1 O3 1.799(7) . ?
U1 O4 1.793(7) . ?
U1 O5 2.204(6) . ?
U1 O6 2.392(6) . ?
U1 O14 2.393(6) . ?
U1 N1 2.479(8) . ?
U2 U3 3.9906(4) . ?
U2 O1 2.3845(3) . ?
U2 O6 2.456(6) . ?
U2 O7 1.773(7) . ?
U2 O8 1.777(7) . ?
U2 O9 2.214(8) . ?
U2 O10 2.458(7) . ?
U2 N2 2.526(8) . ?
U3 O1 2.4065(3) . ?
U3 O10 2.413(7) . ?
U3 O11 1.769(7) . ?
U3 O12 1.777(7) . ?
U3 O13 2.223(6) . ?
U3 O14 2.437(6) . ?
U3 N3 2.486(8) . ?
O1 H1 0.900000(14) . ?
O5 C1 1.310(13) . ?
O6 C13 1.390(11) . ?
O9 C24 1.294(13) . ?
O10 C36 1.407(11) . ?
O13 C47 1.344(8) . ?
O14 C59 1.397(12) . ?
O15 C13 1.403(11) . ?
O15 C14 1.427(11) . ?
O16 C17 1.466(13) . ?
O16 C18 1.346(14) . ?
O17 C18 1.164(16) . ?
O18 C15 1.449(12) . ?
O18 C20 1.338(12) . ?
O19 C20 1.186(13) . ?
O20 C16 1.458(16) . ?
O20 C22 1.356(14) . ?
O21 C22 1.191(14) . ?
O22 C36 1.436(10) . ?
O22 C37 1.410(12) . ?
O23 C40 1.453(12) . ?
O23 C41 1.335(14) . ?
O24 C41 1.174(15) . ?
O25 C38 1.457(13) . ?
O25 C43 1.334(15) . ?
O26 C43 1.219(17) . ?
O27 C39 1.424(12) . ?
O27 C45 1.373(15) . ?
O28 C45 1.201(17) . ?
O29 C59 1.395(11) . ?
O29 C62 1.400(12) . ?
O30 C63 1.483(12) . ?
O30 C64 1.344(13) . ?
O31 C64 1.217(14) . ?
O32 C61 1.462(11) . ?
O32 C66 1.329(14) . ?
O33 C66 1.235(15) . ?
O34 C60 1.431(10) . ?
O34 C68 1.360(13) . ?
O35 C68 1.218(14) . ?
N1 C11 1.289(13) . ?
N1 C12 1.462(12) . ?
N2 C34 1.351(14) . ?
N2 C35 1.504(14) . ?
N3 C57 1.313(13) . ?
N3 C58 1.502(12) . ?
C1 C2 1.454(16) . ?
C1 C10 1.408(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.43(2) . ?
C4 C5 1.421(19) . ?
C4 C9 1.437(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.40(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(19) . ?
C7 H7 0.9300 . ?
C7 C8 1.349(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.416(15) . ?
C9 C10 1.436(15) . ?
C10 C11 1.444(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9800 . ?
C12 C13 1.558(13) . ?
C12 C16 1.530(17) . ?
C13 H13 0.9800 . ?
C14 H14 0.9800 . ?
C14 C15 1.516(13) . ?
C14 C17 1.565(13) . ?
C15 H15 0.9800 . ?
C15 C16 1.524(16) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.509(17) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.482(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.486(16) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.380(16) . ?
C24 C33 1.388(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(15) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 C33 1.481(11) . ?
C33 C34 1.430(15) . ?
C34 H34 0.9300 . ?
C35 H35 0.9800 . ?
C35 C36 1.484(14) . ?
C35 C39 1.547(14) . ?
C36 H36 0.9800 . ?
C37 H37 0.9800 . ?
C37 C38 1.502(15) . ?
C37 C40 1.521(13) . ?
C38 H38 0.9800 . ?
C38 C39 1.548(15) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.539(16) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.499(19) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.482(18) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C47 1.3900 . ?
C48 C49 1.3900 . ?
C47 C56 1.3900 . ?
C56 C55 1.3900 . ?
C56 C57 1.461(11) . ?
C55 C50 1.3900 . ?
C55 C54 1.431(12) . ?
C50 C49 1.3900 . ?
C50 C51 1.424(13) . ?
C49 H49 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.40(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.38(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.378(16) . ?
C54 H54 0.9300 . ?
C57 H57 0.9300 . ?
C58 H58 0.9800 . ?
C58 C59 1.552(13) . ?
C58 C60 1.530(13) . ?
C59 H59 0.9800 . ?
C60 H60 0.9800 . ?
C60 C61 1.521(14) . ?
C61 H61 0.9800 . ?
C61 C62 1.554(12) . ?
C62 H62 0.9800 . ?
C62 C63 1.537(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.496(16) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.45(2) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.518(15) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
U4 U5 3.9747(4) . ?
U4 O36 1.796(8) . ?
U4 O37 1.788(8) . ?
U4 O38 2.370(6) . ?
U4 O39 2.251(6) . ?
U4 O40 2.419(6) . ?
U4 O45 2.421(6) . ?
U4 N4 2.498(9) . ?
U5 O40 2.435(6) . ?
U5 O41 1.772(8) . ?
U5 O42 2.425(7) . ?
U5 O43 1.784(8) . ?
U5 O44 2.231(6) . ?
U5 O45 2.375(6) . ?
U5 N5 2.511(8) . ?
O38 C116 1.262(11) . ?
O39 C70 1.352(8) . ?
O40 C82 1.368(11) . ?
O42 H42D 0.9075 . ?
O42 H42E 0.9034 . ?
O44 C93 1.325(8) . ?
O45 C105 1.383(11) . ?
O46 C82 1.430(11) . ?
O46 C85 1.422(12) . ?
O47 C86 1.444(18) . ?
O47 C87 1.315(19) . ?
O48 C87 1.225(19) . ?
O49 C84 1.437(12) . ?
O49 C89 1.346(13) . ?
O50 C89 1.201(17) . ?
O51 C83 1.439(12) . ?
O51 C91 1.384(12) . ?
O52 C91 1.167(14) . ?
O53 C105 1.416(10) . ?
O53 C108 1.422(11) . ?
O54 C109 1.442(12) . ?
O54 C110 1.330(12) . ?
O55 C110 1.211(13) . ?
O56 C107 1.475(10) . ?
O56 C112 1.336(12) . ?
O57 C112 1.177(14) . ?
O58 C106 1.431(11) . ?
O58 C114 1.347(15) . ?
O59 C114 1.170(17) . ?
N4 C80 1.291(13) . ?
N4 C81 1.464(13) . ?
N5 C103 1.305(12) . ?
N5 C104 1.452(11) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C116 1.297(13) . ?
C74 H74 0.9300 . ?
C74 C75 1.39(2) . ?
C74 C73 1.391(16) . ?
C75 H75 0.9300 . ?
C75 C76 1.37(2) . ?
C76 H76 0.9300 . ?
C76 C77 1.43(2) . ?
C77 H77 0.9300 . ?
C77 C78 1.460(15) . ?
C79 C78 1.3900 . ?
C79 C70 1.3900 . ?
C79 C80 1.490(11) . ?
C78 C73 1.3900 . ?
C73 C72 1.3900 . ?
C72 H72 0.9300 . ?
C72 C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C70 1.3900 . ?
C80 H80 0.9300 . ?
C81 H81 0.9800 . ?
C81 C82 1.536(13) . ?
C81 C83 1.531(13) . ?
C82 H82 0.9800 . ?
C83 H83 0.9800 . ?
C83 C84 1.509(16) . ?
C84 H84 0.9800 . ?
C84 C85 1.545(13) . ?
C85 H85 0.9800 . ?
C85 C86 1.479(15) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.51(3) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.489(18) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 C92 1.493(17) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C96 C95 1.3900 . ?
C96 C101 1.3900 . ?
C96 C97 1.446(12) . ?
C95 H95 0.9300 . ?
C95 C94 1.3900 . ?
C94 H94 0.9300 . ?
C94 C93 1.3900 . ?
C93 C102 1.3900 . ?
C102 C101 1.3900 . ?
C102 C103 1.446(10) . ?
C101 C100 1.455(14) . ?
C97 H97 0.9300 . ?
C97 C98 1.349(18) . ?
C98 H98 0.9300 . ?
C98 C99 1.454(16) . ?
C99 H99 0.9300 . ?
C99 C100 1.370(16) . ?
C100 H100 0.9300 . ?
C103 H103 0.9300 . ?
C104 H104 0.9800 . ?
C104 C105 1.507(12) . ?
C104 C106 1.572(13) . ?
C105 H105 0.9800 . ?
C106 H106 0.9800 . ?
C106 C107 1.496(12) . ?
C107 H107 0.9800 . ?
C107 C108 1.511(12) . ?
C108 H108 0.9800 . ?
C108 C109 1.520(12) . ?
C109 H10A 0.9700 . ?
C109 H10B 0.9700 . ?
C110 C111 1.499(14) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C112 C113 1.475(15) . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C114 C115 1.50(2) . ?
C115 H11G 0.9600 . ?
C115 H11H 0.9600 . ?
C115 H11I 0.9600 . ?
C116 C117 1.511(13) . ?
C117 C118 1.373(14) . ?
C117 C122 1.358(16) . ?
C118 H118 0.9300 . ?
C118 C119 1.407(15) . ?
C119 H119 0.9300 . ?
C119 C120 1.398(17) . ?
C120 H120 0.9300 . ?
C120 C121 1.411(17) . ?
C121 H121 0.9300 . ?
C121 C122 1.360(15) . ?
C122 H122 0.9300 . ?
O2 H2A 0.900000(11) . ?
O2 H2B 0.900000(15) . ?
O2 H2C 0.899999(15) . ?
O60 C124 1.42(2) . ?
O60 C125 1.387(18) . ?
C123 H12A 0.9600 . ?
C123 H12B 0.9600 . ?
C123 H12C 0.9600 . ?
C123 C124 1.49(3) . ?
C124 H12D 0.9700 . ?
C124 H12E 0.9700 . ?
C125 H12F 0.9700 . ?
C125 H12G 0.9700 . ?
C125 C126 1.44(3) . ?
C126 H12H 0.9600 . ?
C126 H12I 0.9600 . ?
C126 H12J 0.9600 . ?
N7 C134 1.09(2) . ?
C134 C135 1.45(2) . ?
C139 H139 0.9300 . ?
C139 C140 1.3900 . ?
C139 C138 1.3900 . ?
C140 H140 0.9300 . ?
C140 C135 1.3900 . ?
C135 C136 1.3900 . ?
C136 H136 0.9300 . ?
C136 C137 1.3900 . ?
C137 H137 0.9300 . ?
C137 C138 1.3900 . ?
C138 H138 0.9300 . ?
N8 C127 1.11(2) . ?
C127 C128 1.42(2) . ?
C129 H129 0.9300 . ?
C129 C130 1.3900 . ?
C129 C128 1.3900 . ?
C130 H130 0.9300 . ?
C130 C131 1.3900 . ?
C131 H131 0.9300 . ?
C131 C132 1.3900 . ?
C132 H132 0.9300 . ?
C132 C133 1.3900 . ?
C133 H133 0.9300 . ?
C133 C128 1.3900 . ?
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 O5 C1 C2 -137.4(9) . . . . ?
U1 O5 C1 C10 43.5(16) . . . . ?
U1 O6 C13 O15 -153.9(5) . . . . ?
U1 O6 C13 C12 -31.9(9) . . . . ?
U1 O14 C59 O29 58.1(9) . . . . ?
U1 O14 C59 C58 -179.8(5) . . . . ?
U1 N1 C11 C10 -8.3(15) . . . . ?
U1 N1 C12 C13 -42.9(8) . . . . ?
U1 N1 C12 C16 79.2(9) . . . . ?
U2 O6 C13 O15 56.3(9) . . . . ?
U2 O6 C13 C12 178.2(5) . . . . ?
U2 O9 C24 C25 145.1(12) . . . . ?
U2 O9 C24 C33 -38(2) . . . . ?
U2 O10 C36 O22 -177.4(6) . . . . ?
U2 O10 C36 C35 -55.0(8) . . . . ?
U2 N2 C34 C33 -3.7(17) . . . . ?
U2 N2 C35 C36 -28.5(9) . . . . ?
U2 N2 C35 C39 89.7(7) . . . . ?
U3 O10 C36 O22 40.3(11) . . . . ?
U3 O10 C36 C35 162.6(6) . . . . ?
U3 O13 C47 C48 -137.0(5) . . . . ?
U3 O13 C47 C56 43.8(9) . . . . ?
U3 O14 C59 O29 -154.7(6) . . . . ?
U3 O14 C59 C58 -32.6(9) . . . . ?
U3 N3 C57 C56 -14.0(13) . . . . ?
U3 N3 C58 C59 -46.0(8) . . . . ?
U3 N3 C58 C60 75.2(8) . . . . ?
O5 C1 C2 C3 -179.3(12) . . . . ?
O5 C1 C10 C9 179.9(10) . . . . ?
O5 C1 C10 C11 4.6(17) . . . . ?
O9 C24 C25 C26 179.9(14) . . . . ?
O9 C24 C33 C32 -177.8(12) . . . . ?
O9 C24 C33 C34 0(2) . . . . ?
O13 C47 C56 C55 179.2(7) . . . . ?
O13 C47 C56 C57 9.4(8) . . . . ?
O15 C14 C15 O18 -175.3(7) . . . . ?
O15 C14 C15 C16 -58.8(11) . . . . ?
O15 C14 C17 O16 85.0(10) . . . . ?
O18 C15 C16 O20 -77.8(11) . . . . ?
O18 C15 C16 C12 163.6(8) . . . . ?
O22 C37 C38 O25 -162.0(7) . . . . ?
O22 C37 C38 C39 -42.2(12) . . . . ?
O22 C37 C40 O23 -65.0(10) . . . . ?
O25 C38 C39 O27 -81.5(10) . . . . ?
O25 C38 C39 C35 161.0(8) . . . . ?
O29 C62 C63 O30 70.4(9) . . . . ?
O32 C61 C62 O29 177.5(7) . . . . ?
O32 C61 C62 C63 61.4(9) . . . . ?
O34 C60 C61 O32 -73.2(9) . . . . ?
O34 C60 C61 C62 171.3(7) . . . . ?
N1 C12 C13 O6 48.0(10) . . . . ?
N1 C12 C13 O15 171.9(7) . . . . ?
N1 C12 C16 O20 72.4(10) . . . . ?
N1 C12 C16 C15 -165.6(9) . . . . ?
N2 C35 C36 O10 53.9(10) . . . . ?
N2 C35 C36 O22 178.8(7) . . . . ?
N2 C35 C39 O27 69.7(9) . . . . ?
N2 C35 C39 C38 -170.8(8) . . . . ?
N3 C58 C59 O14 47.7(9) . . . . ?
N3 C58 C59 O29 172.8(7) . . . . ?
N3 C58 C60 O34 72.0(9) . . . . ?
N3 C58 C60 C61 -168.1(7) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C1 C10 C11 N1 -17.8(16) . . . . ?
C2 C1 C10 C9 0.9(17) . . . . ?
C2 C1 C10 C11 -174.4(10) . . . . ?
C2 C3 C4 C5 -179.5(17) . . . . ?
C2 C3 C4 C9 -4(3) . . . . ?
C3 C4 C5 C6 178.3(18) . . . . ?
C3 C4 C9 C8 -177.2(14) . . . . ?
C3 C4 C9 C10 4(2) . . . . ?
C4 C5 C6 C7 0(3) . . . . ?
C4 C9 C10 C1 -2.8(17) . . . . ?
C4 C9 C10 C11 172.4(12) . . . . ?
C5 C4 C9 C8 -1(2) . . . . ?
C5 C4 C9 C10 180.0(15) . . . . ?
C5 C6 C7 C8 -3(3) . . . . ?
C6 C7 C8 C9 4(2) . . . . ?
C7 C8 C9 C4 -2(2) . . . . ?
C7 C8 C9 C10 176.6(13) . . . . ?
C8 C9 C10 C1 178.7(12) . . . . ?
C8 C9 C10 C11 -6.1(18) . . . . ?
C9 C4 C5 C6 3(3) . . . . ?
C9 C10 C11 N1 167.0(10) . . . . ?
C10 C1 C2 C3 -0.3(18) . . . . ?
C11 N1 C12 C13 131.1(9) . . . . ?
C11 N1 C12 C16 -106.8(10) . . . . ?
C12 N1 C11 C10 178.9(9) . . . . ?
C13 O15 C14 C15 69.6(9) . . . . ?
C13 O15 C14 C17 -170.8(7) . . . . ?
C13 C12 C16 O20 -167.0(8) . . . . ?
C13 C12 C16 C15 -45.0(12) . . . . ?
C14 O15 C13 O6 58.6(9) . . . . ?
C14 O15 C13 C12 -63.6(9) . . . . ?
C14 C15 C16 O20 167.7(9) . . . . ?
C14 C15 C16 C12 49.1(12) . . . . ?
C15 O18 C20 O19 5.8(17) . . . . ?
C15 O18 C20 C21 -175.9(10) . . . . ?
C15 C14 C17 O16 -156.1(8) . . . . ?
C16 O20 C22 O21 -9.8(16) . . . . ?
C16 O20 C22 C23 172.5(10) . . . . ?
C16 C12 C13 O6 -74.0(10) . . . . ?
C16 C12 C13 O15 49.9(10) . . . . ?
C17 O16 C18 O17 0.2(17) . . . . ?
C17 O16 C18 C19 -178.2(9) . . . . ?
C17 C14 C15 O18 66.8(10) . . . . ?
C17 C14 C15 C16 -176.6(9) . . . . ?
C18 O16 C17 C14 143.1(9) . . . . ?
C20 O18 C15 C14 -146.8(9) . . . . ?
C20 O18 C15 C16 97.1(11) . . . . ?
C22 O20 C16 C12 -139.7(9) . . . . ?
C22 O20 C16 C15 96.6(11) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C24 C33 C34 N2 15.7(19) . . . . ?
C25 C24 C33 C32 -1.2(19) . . . . ?
C25 C24 C33 C34 176.7(13) . . . . ?
C25 C26 C27 C28 -179.1(12) . . . . ?
C25 C26 C27 C32 -0.2(19) . . . . ?
C26 C27 C28 C29 178.9(12) . . . . ?
C26 C27 C32 C31 -179.0(12) . . . . ?
C26 C27 C32 C33 2.1(13) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C27 C32 C33 C24 -1.4(15) . . . . ?
C27 C32 C33 C34 -179.5(9) . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C27 C32 C33 -179.0(11) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C30 C31 C32 C33 178.9(12) . . . . ?
C31 C32 C33 C24 179.6(9) . . . . ?
C31 C32 C33 C34 1.6(15) . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C33 C34 N2 -166.3(11) . . . . ?
C33 C24 C25 C26 3(2) . . . . ?
C34 N2 C35 C36 152.6(9) . . . . ?
C34 N2 C35 C39 -89.2(10) . . . . ?
C35 N2 C34 C33 175.0(11) . . . . ?
C36 O22 C37 C38 51.0(11) . . . . ?
C36 O22 C37 C40 171.6(8) . . . . ?
C36 C35 C39 O27 -173.6(8) . . . . ?
C36 C35 C39 C38 -54.0(11) . . . . ?
C37 O22 C36 O10 60.5(10) . . . . ?
C37 O22 C36 C35 -62.5(9) . . . . ?
C37 C38 C39 O27 160.9(9) . . . . ?
C37 C38 C39 C35 43.4(12) . . . . ?
C38 O25 C43 O26 -8.5(19) . . . . ?
C38 O25 C43 C44 178.2(11) . . . . ?
C38 C37 C40 O23 57.7(11) . . . . ?
C39 O27 C45 O28 -2(2) . . . . ?
C39 O27 C45 C46 -179.8(12) . . . . ?
C39 C35 C36 O10 -61.0(11) . . . . ?
C39 C35 C36 O22 63.8(10) . . . . ?
C40 O23 C41 O24 12.4(17) . . . . ?
C40 O23 C41 C42 -164.4(10) . . . . ?
C40 C37 C38 O25 79.8(10) . . . . ?
C40 C37 C38 C39 -160.4(9) . . . . ?
C41 O23 C40 C37 117.5(10) . . . . ?
C43 O25 C38 C37 -141.6(10) . . . . ?
C43 O25 C38 C39 94.2(12) . . . . ?
C45 O27 C39 C35 -138.9(10) . . . . ?
C45 O27 C39 C38 103.6(11) . . . . ?
C48 C47 C56 C55 0.0 . . . . ?
C48 C47 C56 C57 -169.8(7) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C47 C56 C55 C50 0.0 . . . . ?
C47 C56 C55 C54 175.3(9) . . . . ?
C47 C56 C57 N3 -20.4(12) . . . . ?
C56 C55 C50 C49 0.0 . . . . ?
C56 C55 C50 C51 177.2(12) . . . . ?
C56 C55 C54 C53 -177.6(10) . . . . ?
C55 C56 C57 N3 169.7(7) . . . . ?
C55 C50 C49 C48 0.0 . . . . ?
C55 C50 C51 C52 5(2) . . . . ?
C50 C55 C54 C53 -2.2(15) . . . . ?
C50 C51 C52 C53 -10(3) . . . . ?
C49 C48 C47 O13 -179.2(7) . . . . ?
C49 C48 C47 C56 0.0 . . . . ?
C49 C50 C51 C52 -178.2(14) . . . . ?
C51 C50 C49 C48 -177.3(11) . . . . ?
C51 C52 C53 C54 10(3) . . . . ?
C52 C53 C54 C55 -4(2) . . . . ?
C54 C55 C50 C49 -175.6(8) . . . . ?
C54 C55 C50 C51 1.6(13) . . . . ?
C57 N3 C58 C59 120.1(9) . . . . ?
C57 N3 C58 C60 -118.7(8) . . . . ?
C57 C56 C55 C50 169.8(7) . . . . ?
C57 C56 C55 C54 -14.9(10) . . . . ?
C58 N3 C57 C56 -178.5(8) . . . . ?
C58 C60 C61 O32 171.6(7) . . . . ?
C58 C60 C61 C62 56.0(9) . . . . ?
C59 O29 C62 C61 67.9(10) . . . . ?
C59 O29 C62 C63 -177.1(8) . . . . ?
C59 C58 C60 O34 -171.2(7) . . . . ?
C59 C58 C60 C61 -51.3(10) . . . . ?
C60 O34 C68 O35 0.0(15) . . . . ?
C60 O34 C68 C69 -179.1(8) . . . . ?
C60 C58 C59 O14 -72.7(10) . . . . ?
C60 C58 C59 O29 52.4(10) . . . . ?
C60 C61 C62 O29 -63.3(9) . . . . ?
C60 C61 C62 C63 -179.5(8) . . . . ?
C61 O32 C66 O33 -5.0(17) . . . . ?
C61 O32 C66 C67 179.9(10) . . . . ?
C61 C62 C63 O30 -174.4(7) . . . . ?
C62 O29 C59 O14 60.0(10) . . . . ?
C62 O29 C59 C58 -61.9(10) . . . . ?
C63 O30 C64 O31 -1.2(15) . . . . ?
C63 O30 C64 C65 -179.9(9) . . . . ?
C64 O30 C63 C62 -111.5(9) . . . . ?
C66 O32 C61 C60 97.9(10) . . . . ?
C66 O32 C61 C62 -144.6(9) . . . . ?
C68 O34 C60 C58 -152.8(8) . . . . ?
C68 O34 C60 C61 90.0(10) . . . . ?
U4 O38 C116 N6 -24.7(13) . . . . ?
U4 O38 C116 C117 157.9(6) . . . . ?
U4 O39 C70 C79 46.8(9) . . . . ?
U4 O39 C70 C71 -131.0(6) . . . . ?
U4 O40 C82 O46 -156.4(5) . . . . ?
U4 O40 C82 C81 -33.4(10) . . . . ?
U4 O45 C105 O53 50.2(9) . . . . ?
U4 O45 C105 C104 174.4(5) . . . . ?
U4 N4 C80 C79 -10.7(15) . . . . ?
U4 N4 C81 C82 -44.1(9) . . . . ?
U4 N4 C81 C83 75.3(9) . . . . ?
U5 O40 C82 O46 46.7(10) . . . . ?
U5 O40 C82 C81 169.7(6) . . . . ?
U5 O44 C93 C94 -165.2(8) . . . . ?
U5 O44 C93 C102 14.1(14) . . . . ?
U5 O45 C105 O53 -146.3(5) . . . . ?
U5 O45 C105 C104 -22.1(10) . . . . ?
U5 N5 C103 C102 -6.0(15) . . . . ?
U5 N5 C104 C105 -41.0(8) . . . . ?
U5 N5 C104 C106 82.7(7) . . . . ?
O38 C116 C117 C118 -172.9(9) . . . . ?
O38 C116 C117 C122 5.1(13) . . . . ?
O44 C93 C102 C101 -179.3(8) . . . . ?
O44 C93 C102 C103 15.7(9) . . . . ?
O46 C85 C86 O47 -54.4(12) . . . . ?
O49 C84 C85 O46 -173.9(8) . . . . ?
O49 C84 C85 C86 66.9(12) . . . . ?
O51 C83 C84 O49 -73.8(10) . . . . ?
O51 C83 C84 C85 172.4(8) . . . . ?
O53 C108 C109 O54 -70.1(9) . . . . ?
O56 C107 C108 O53 -176.5(6) . . . . ?
O56 C107 C108 C109 64.5(9) . . . . ?
O58 C106 C107 O56 -77.1(9) . . . . ?
O58 C106 C107 C108 165.5(8) . . . . ?
N4 C81 C82 O40 48.9(10) . . . . ?
N4 C81 C82 O46 175.7(7) . . . . ?
N4 C81 C83 O51 67.4(10) . . . . ?
N4 C81 C83 C84 -171.1(8) . . . . ?
N5 C104 C105 O45 41.1(10) . . . . ?
N5 C104 C105 O53 167.3(7) . . . . ?
N5 C104 C106 O58 73.3(8) . . . . ?
N5 C104 C106 C107 -167.5(7) . . . . ?
N6 C116 C117 C118 9.9(14) . . . . ?
N6 C116 C117 C122 -172.2(10) . . . . ?
C74 C75 C76 C77 7(4) . . . . ?
C74 C73 C72 C71 -177.7(14) . . . . ?
C75 C74 C73 C78 0(3) . . . . ?
C75 C74 C73 C72 177.3(19) . . . . ?
C75 C76 C77 C78 -8(3) . . . . ?
C76 C77 C78 C79 -173.5(15) . . . . ?
C76 C77 C78 C73 5(2) . . . . ?
C77 C78 C73 C74 -0.9(16) . . . . ?
C77 C78 C73 C72 -178.7(12) . . . . ?
C79 C78 C73 C74 177.8(14) . . . . ?
C79 C78 C73 C72 0.0 . . . . ?
C78 C79 C70 O39 -177.7(8) . . . . ?
C78 C79 C70 C71 0.0 . . . . ?
C78 C79 C80 N4 162.8(9) . . . . ?
C78 C73 C72 C71 0.0 . . . . ?
C73 C74 C75 C76 -3(4) . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C72 C71 C70 O39 177.8(8) . . . . ?
C72 C71 C70 C79 0.0 . . . . ?
C70 C79 C78 C77 178.7(12) . . . . ?
C70 C79 C78 C73 0.0 . . . . ?
C70 C79 C80 N4 -25.2(14) . . . . ?
C80 N4 C81 C82 124.6(10) . . . . ?
C80 N4 C81 C83 -116.0(10) . . . . ?
C80 C79 C78 C77 -9.5(13) . . . . ?
C80 C79 C78 C73 171.9(8) . . . . ?
C80 C79 C70 O39 10.2(9) . . . . ?
C80 C79 C70 C71 -172.2(8) . . . . ?
C81 N4 C80 C79 -178.1(9) . . . . ?
C81 C83 C84 O49 167.5(8) . . . . ?
C81 C83 C84 C85 53.7(11) . . . . ?
C82 O46 C85 C84 63.6(11) . . . . ?
C82 O46 C85 C86 -173.9(9) . . . . ?
C82 C81 C83 O51 -176.1(8) . . . . ?
C82 C81 C83 C84 -54.6(11) . . . . ?
C83 O51 C91 O52 -2.9(15) . . . . ?
C83 O51 C91 C92 176.1(9) . . . . ?
C83 C81 C82 O40 -71.0(11) . . . . ?
C83 C81 C82 O46 55.8(10) . . . . ?
C83 C84 C85 O46 -56.6(11) . . . . ?
C83 C84 C85 C86 -175.7(10) . . . . ?
C84 O49 C89 O50 -0.3(19) . . . . ?
C84 O49 C89 C90 -177.3(10) . . . . ?
C84 C85 C86 O47 66.4(13) . . . . ?
C85 O46 C82 O40 62.4(10) . . . . ?
C85 O46 C82 C81 -62.4(10) . . . . ?
C86 O47 C87 O48 -9(2) . . . . ?
C86 O47 C87 C88 -175.9(13) . . . . ?
C87 O47 C86 C85 98.2(13) . . . . ?
C89 O49 C84 C83 104.0(11) . . . . ?
C89 O49 C84 C85 -139.7(10) . . . . ?
C91 O51 C83 C81 -144.4(8) . . . . ?
C91 O51 C83 C84 94.0(10) . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C96 C101 C100 C99 -5.8(15) . . . . ?
C96 C97 C98 C99 -4.0(17) . . . . ?
C95 C96 C101 C102 0.0 . . . . ?
C95 C96 C101 C100 -175.5(8) . . . . ?
C95 C96 C97 C98 -179.8(9) . . . . ?
C95 C94 C93 O44 179.3(8) . . . . ?
C95 C94 C93 C102 0.0 . . . . ?
C94 C93 C102 C101 0.0 . . . . ?
C94 C93 C102 C103 -165.0(7) . . . . ?
C93 C102 C101 C96 0.0 . . . . ?
C93 C102 C101 C100 175.0(9) . . . . ?
C93 C102 C103 N5 -16.7(13) . . . . ?
C102 C101 C100 C99 179.0(10) . . . . ?
C101 C96 C95 C94 0.0 . . . . ?
C101 C96 C97 C98 2.6(14) . . . . ?
C101 C102 C103 N5 178.2(8) . . . . ?
C97 C96 C95 C94 -177.6(8) . . . . ?
C97 C96 C101 C102 177.6(8) . . . . ?
C97 C96 C101 C100 2.1(10) . . . . ?
C97 C98 C99 C100 0.5(18) . . . . ?
C98 C99 C100 C101 4.5(18) . . . . ?
C103 N5 C104 C105 144.7(9) . . . . ?
C103 N5 C104 C106 -91.6(10) . . . . ?
C103 C102 C101 C96 164.9(7) . . . . ?
C103 C102 C101 C100 -20.1(10) . . . . ?
C104 N5 C103 C102 167.0(9) . . . . ?
C104 C106 C107 O56 167.6(7) . . . . ?
C104 C106 C107 C108 50.2(10) . . . . ?
C105 O53 C108 C107 65.9(9) . . . . ?
C105 O53 C108 C109 -172.1(7) . . . . ?
C105 C104 C106 O58 -164.4(7) . . . . ?
C105 C104 C106 C107 -45.2(10) . . . . ?
C106 O58 C114 O59 -11(2) . . . . ?
C106 O58 C114 C115 176.1(11) . . . . ?
C106 C104 C105 O45 -78.0(9) . . . . ?
C106 C104 C105 O53 48.2(9) . . . . ?
C106 C107 C108 O53 -59.9(9) . . . . ?
C106 C107 C108 C109 -178.8(8) . . . . ?
C107 O56 C112 O57 7.7(14) . . . . ?
C107 O56 C112 C113 -169.2(8) . . . . ?
C107 C108 C109 O54 49.2(10) . . . . ?
C108 O53 C105 O45 64.6(10) . . . . ?
C108 O53 C105 C104 -60.1(9) . . . . ?
C109 O54 C110 O55 -3.3(14) . . . . ?
C109 O54 C110 C111 175.9(8) . . . . ?
C110 O54 C109 C108 149.0(8) . . . . ?
C112 O56 C107 C106 101.7(9) . . . . ?
C112 O56 C107 C108 -138.6(8) . . . . ?
C114 O58 C106 C104 -134.2(11) . . . . ?
C114 O58 C106 C107 107.2(11) . . . . ?
C116 C117 C118 C119 177.9(9) . . . . ?
C116 C117 C122 C121 -179.1(11) . . . . ?
C117 C118 C119 C120 2.7(16) . . . . ?
C118 C117 C122 C121 -1.2(18) . . . . ?
C118 C119 C120 C121 -4.2(18) . . . . ?
C119 C120 C121 C122 3(2) . . . . ?
C120 C121 C122 C117 0(2) . . . . ?
C122 C117 C118 C119 0.0(16) . . . . ?
C124 O60 C125 C126 179.8(18) . . . . ?
C125 O60 C124 C123 -171.9(16) . . . . ?
C134 C135 C136 C137 179.6(16) . . . . ?
C139 C140 C135 C134 -179.6(16) . . . . ?
C139 C140 C135 C136 0.0 . . . . ?
C140 C139 C138 C137 0.0 . . . . ?
C140 C135 C136 C137 0.0 . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C136 C137 C138 C139 0.0 . . . . ?
C138 C139 C140 C135 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C129 C128 C127 -177.4(13) . . . . ?
C130 C129 C128 C133 0.0 . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C128 0.0 . . . . ?
C132 C133 C128 C127 177.3(13) . . . . ?
C132 C133 C128 C129 0.0 . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.964(4)
2 0.036(4)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -4.9999 3.9992 -0.3145 -0.1136 0.1474
2.0000 -0.0000 -4.9999 0.0878 0.1787 0.1325
-2.0000 0.0000 4.9999 -0.0878 -0.1787 -0.1325
0.0000 0.0000 -1.0000 0.0270 0.0078 0.0251
-1.0000 1.0000 -4.9998 0.1998 -0.0142 0.0724
4.0000 -3.0000 4.9995 -0.3531 0.1907 0.0373
-3.0000 2.0000 -4.9996 0.2882 -0.1373 0.0158
-5.0000 5.0000 -2.9992 0.4053 -0.2432 -0.1901
-2.0000 -0.9999 -5.0001 0.1407 -0.1169 0.1680
-5.0000 1.0001 -2.9998 0.2400 -0.3090 0.0081
5.0001 0.9999 5.0001 -0.2113 0.3263 -0.1574
5.0001 -0.0001 2.9999 -0.1987 0.3255 -0.0577
-2.0000 3.0000 5.0004 0.0362 -0.1294 -0.2812
2.0001 3.9999 5.0005 -0.0167 0.1663 -0.3167
5.0001 -0.0001 -2.0000 -0.0638 0.3646 0.0678
-5.0000 1.0001 3.0001 0.0782 -0.3560 -0.1424
-5.0000 3.0000 1.0004 0.2148 -0.3074 -0.1914
0.0000 2.9999 5.0004 -0.0109 0.0102 -0.2741
0.0000 1.0000 5.0001 -0.0936 -0.0227 -0.1750
-0.0000 -1.0000 -5.0001 0.0936 0.0227 0.1750
0.0000 1.0000 -0.9998 0.0683 0.0243 -0.0245
-3.0001 -1.9999 4.9997 -0.1469 -0.2814 -0.0369
