#------------------------------------------------------------------------------
#$Date: 2025-10-16 01:31:37 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/59/1575980.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_1575980
loop_
_publ_author_name
'Shephard, Angus C.'
'Pedussaut, Lucie'
'Marchi, Linda De'
'Demonti, Luca'
'Rajeshkumar, Thayalan'
'Casaretto, Nicolas'
'Maron, Laurent'
'Danoun, Grégory'
'Simler, Thomas'
'Nocton, Grégory'
_publ_section_title
;
 Room Temperature Dinitrogen Cleavage and Hydrogenation with
 Organometallic Complexes of Uranium
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07194A
_journal_year                    2025
_chemical_formula_moiety         'C68 H118 N2 U2, C5 H12'
_chemical_formula_sum            'C73 H130 N2 U2'
_chemical_formula_weight         1511.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_audit_update_record
;
2025-06-13 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   44.3908(7)
_cell_length_b                   11.6107(2)
_cell_length_c                   56.6934(11)
_cell_measurement_reflns_used    4046
_cell_measurement_temperature    150
_cell_measurement_theta_max      18.59
_cell_measurement_theta_min      1.86
_cell_volume                     28599.7(9)
_computing_cell_refinement
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
 786 frames, detector distance = 100 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            81690
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.231
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.9920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             12256
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.033
_refine_diff_density_max         2.150
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         25119
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²+227.7990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17262
_reflns_number_total             25119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07194a3.cif
_cod_data_source_block           A
_cod_database_code               1575980
_shelx_shelxl_version_number     2019/3
_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   0.864
_shelx_estimated_absorpt_t_min   0.529
_diffrn_oxdiff_ac3_digest_hkl    411b9eae574a06265ac7f2ad8f17459946f237
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C146-C145 \\sim C144-C145 \\sim C144-C142 \\sim C142-C143 \\sim C140-C141
\\sim C140-C137 \\sim C137-
 C138 \\sim C138-C139
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146: within 2A with sigma of 0.004
and sigma for terminal atoms of 0.008 within 2A
C137 \\sim C138 \\sim C139 \\sim C140 \\sim C141: within 2A with sigma of 0.004
and sigma for terminal atoms of 0.008 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C137(H13V,H13W), C138(H13X,H13Y), C140(H14A,H14B), C142(H14F,H14G), C144(H14K,
 H14L), C145(H14M,H14N)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C1(H1A), C4(H4), C18(H18), C21(H21), C37(H37), C39(H39),
 C53(H53), C56(H56), N3(H3), N4(H4A), C70(H70), C73(H73), C88(H88), C90(H90),
 C105(H105), C107(H107), C122(H122), C124(H124)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,
 H85B,H85C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C),
 C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C100(H10A,H10B,
 H10C), C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C109(H10J,H10K,H10L),
 C110(H11D,H11E,H11F), C111(H11G,H11H,H11I), C113(H11J,H11K,H11L), C114(H11M,
 H11N,H11O), C115(H11P,H11Q,H11R), C117(H11S,H11T,H11U), C118(H11V,H11W,H11X),
 C119(H11Y,H,HA), C126(H12D,H12E,H12F), C127(H12G,H12H,H12I), C128(H12J,H12K,
 H12L), C130(H13D,H13E,H13F), C131(H13G,H13H,H13I), C132(H13J,H13K,H13L),
 C134(H13M,H13N,H13O), C135(H13P,H13Q,H13R), C136(H13S,H13T,H13U), C139(H13Z,HB,
 HC), C141(H14C,H14D,H14E), C143(H14H,H14I,H14J), C146(H14O,H14P,H14Q)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.39998(2) 0.46237(2) 0.67242(2) 0.02466(7) Uani 1 1 d . . . . .
U2 U 0.33759(2) 0.45421(2) 0.70470(2) 0.02662(7) Uani 1 1 d . . . . .
N1 N 0.38415(12) 0.5175(5) 0.70523(9) 0.0297(14) Uani 1 1 d . . . . .
H1 H 0.395076 0.559199 0.716887 0.036 Uiso 1 1 calc R U . . .
N2 N 0.35307(12) 0.4003(5) 0.67204(9) 0.0273(14) Uani 1 1 d . . . . .
H2 H 0.341987 0.359275 0.660349 0.033 Uiso 1 1 calc R U . . .
C1 C 0.29564(15) 0.5788(6) 0.67049(13) 0.0294(17) Uani 1 1 d . . . . .
H1A H 0.306780 0.611827 0.659538 0.035 Uiso 1 1 calc R U . . .
C2 C 0.27716(14) 0.4780(6) 0.66582(13) 0.0300(17) Uani 1 1 d . . . . .
C3 C 0.26481(15) 0.4585(7) 0.68712(13) 0.0366(18) Uani 1 1 d . . . . .
C4 C 0.27730(15) 0.5458(7) 0.70423(13) 0.0349(18) Uani 1 1 d . . . . .
H4 H 0.274141 0.551241 0.720268 0.042 Uiso 1 1 calc R U . . .
C5 C 0.29517(14) 0.6227(6) 0.69330(12) 0.0296(17) Uani 1 1 d . . . . .
C6 C 0.30500(16) 0.7424(7) 0.70317(15) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.32118(17) 0.8075(7) 0.68609(13) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.340239 0.767304 0.684935 0.060 Uiso 1 1 calc R U . . .
H7B H 0.326055 0.885637 0.692216 0.060 Uiso 1 1 calc R U . . .
H7C H 0.307673 0.811416 0.670100 0.060 Uiso 1 1 calc R U . . .
C8 C 0.27623(19) 0.8094(8) 0.70605(18) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.261111 0.808179 0.690798 0.088 Uiso 1 1 calc R U . . .
H8B H 0.281867 0.889321 0.710489 0.088 Uiso 1 1 calc R U . . .
H8C H 0.267311 0.773668 0.718706 0.088 Uiso 1 1 calc R U . . .
C9 C 0.32692(18) 0.7324(7) 0.72804(14) 0.047(2) Uani 1 1 d . . . . .
H9A H 0.316863 0.688177 0.738970 0.071 Uiso 1 1 calc R U . . .
H9B H 0.331954 0.809570 0.734685 0.071 Uiso 1 1 calc R U . . .
H9C H 0.345852 0.693060 0.726238 0.071 Uiso 1 1 calc R U . . .
C10 C 0.23529(17) 0.3936(8) 0.69065(15) 0.050(2) Uani 1 1 d . . . . .
C11 C 0.2364(2) 0.3659(9) 0.71758(16) 0.064(3) Uani 1 1 d . . . . .
H11A H 0.252455 0.308579 0.723185 0.096 Uiso 1 1 calc R U . . .
H11B H 0.216419 0.335328 0.719425 0.096 Uiso 1 1 calc R U . . .
H11C H 0.240964 0.436416 0.727157 0.096 Uiso 1 1 calc R U . . .
C12 C 0.20859(18) 0.4799(10) 0.68268(19) 0.071(3) Uani 1 1 d . . . . .
H12A H 0.211719 0.547212 0.693328 0.107 Uiso 1 1 calc R U . . .
H12B H 0.189038 0.442763 0.683596 0.107 Uiso 1 1 calc R U . . .
H12C H 0.208105 0.504360 0.666062 0.107 Uiso 1 1 calc R U . . .
C13 C 0.22675(19) 0.2803(8) 0.67677(15) 0.056(3) Uani 1 1 d . . . . .
H13A H 0.223816 0.294963 0.659426 0.084 Uiso 1 1 calc R U . . .
H13B H 0.207650 0.249813 0.680449 0.084 Uiso 1 1 calc R U . . .
H13C H 0.243345 0.224170 0.681603 0.084 Uiso 1 1 calc R U . . .
C14 C 0.26936(17) 0.4259(6) 0.64037(13) 0.0356(19) Uani 1 1 d . . . . .
C15 C 0.23617(17) 0.4570(7) 0.62819(14) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.221785 0.415489 0.636126 0.069 Uiso 1 1 calc R U . . .
H15B H 0.232490 0.435291 0.611141 0.069 Uiso 1 1 calc R U . . .
H15C H 0.233072 0.540138 0.629552 0.069 Uiso 1 1 calc R U . . .
C16 C 0.27453(17) 0.2945(7) 0.63972(13) 0.042(2) Uani 1 1 d . . . . .
H16A H 0.296294 0.277274 0.646054 0.063 Uiso 1 1 calc R U . . .
H16B H 0.268669 0.267024 0.623068 0.063 Uiso 1 1 calc R U . . .
H16C H 0.261899 0.255889 0.649634 0.063 Uiso 1 1 calc R U . . .
C17 C 0.28915(17) 0.4808(7) 0.62432(13) 0.041(2) Uani 1 1 d . . . . .
H17A H 0.284235 0.562939 0.622319 0.062 Uiso 1 1 calc R U . . .
H17B H 0.284960 0.443035 0.608525 0.062 Uiso 1 1 calc R U . . .
H17C H 0.310952 0.471546 0.631826 0.062 Uiso 1 1 calc R U . . .
C18 C 0.36920(17) 0.3290(6) 0.74381(11) 0.0332(18) Uani 1 1 d . . . . .
H18 H 0.387225 0.300016 0.739308 0.040 Uiso 1 1 calc R U . . .
C19 C 0.36842(17) 0.4274(6) 0.75844(12) 0.0322(18) Uani 1 1 d . . . . .
C20 C 0.33712(17) 0.4414(7) 0.76040(12) 0.0366(19) Uani 1 1 d . . . . .
C21 C 0.32015(18) 0.3532(7) 0.74614(12) 0.0381(19) Uani 1 1 d . . . . .
H21 H 0.298413 0.344988 0.743271 0.046 Uiso 1 1 calc R U . . .
C22 C 0.34003(18) 0.2803(7) 0.73691(12) 0.0356(19) Uani 1 1 d . . . . .
C23 C 0.3317(2) 0.1614(7) 0.72648(13) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.30811(19) 0.1713(7) 0.70260(13) 0.045(2) Uani 1 1 d . . . . .
H24A H 0.290420 0.216660 0.705101 0.067 Uiso 1 1 calc R U . . .
H24B H 0.301194 0.094103 0.696898 0.067 Uiso 1 1 calc R U . . .
H24C H 0.317679 0.209276 0.690552 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3167(3) 0.0910(8) 0.74385(16) 0.068(3) Uani 1 1 d . . . . .
H25A H 0.330790 0.086938 0.759603 0.102 Uiso 1 1 calc R U . . .
H25B H 0.312385 0.013045 0.737444 0.102 Uiso 1 1 calc R U . . .
H25C H 0.297489 0.128057 0.745621 0.102 Uiso 1 1 calc R U . . .
C26 C 0.3601(2) 0.0979(8) 0.72256(16) 0.058(3) Uani 1 1 d . . . . .
H26A H 0.370274 0.143141 0.711874 0.087 Uiso 1 1 calc R U . . .
H26B H 0.354047 0.022816 0.715179 0.087 Uiso 1 1 calc R U . . .
H26C H 0.374245 0.086635 0.738077 0.087 Uiso 1 1 calc R U . . .
C27 C 0.32145(19) 0.4984(8) 0.77982(14) 0.047(2) Uani 1 1 d . . . . .
C28 C 0.33561(19) 0.6111(8) 0.79110(14) 0.050(2) Uani 1 1 d . . . . .
H28A H 0.324554 0.636594 0.803453 0.075 Uiso 1 1 calc R U . . .
H28B H 0.334008 0.670228 0.778572 0.075 Uiso 1 1 calc R U . . .
H28C H 0.357326 0.598405 0.798474 0.075 Uiso 1 1 calc R U . . .
C29 C 0.3236(2) 0.4074(9) 0.80002(14) 0.065(3) Uani 1 1 d . . . . .
H29A H 0.345282 0.388135 0.806313 0.097 Uiso 1 1 calc R U . . .
H29B H 0.312429 0.337863 0.793496 0.097 Uiso 1 1 calc R U . . .
H29C H 0.314565 0.438509 0.813055 0.097 Uiso 1 1 calc R U . . .
C30 C 0.28672(18) 0.5243(9) 0.77029(15) 0.057(3) Uani 1 1 d . . . . .
H30A H 0.277557 0.551546 0.783592 0.086 Uiso 1 1 calc R U . . .
H30B H 0.276221 0.453874 0.763486 0.086 Uiso 1 1 calc R U . . .
H30C H 0.284498 0.583712 0.757778 0.086 Uiso 1 1 calc R U . . .
C31 C 0.39872(18) 0.4847(7) 0.77216(13) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.42616(17) 0.4373(7) 0.76298(13) 0.043(2) Uani 1 1 d . . . . .
H32A H 0.444882 0.477990 0.770854 0.065 Uiso 1 1 calc R U . . .
H32B H 0.422868 0.448600 0.745504 0.065 Uiso 1 1 calc R U . . .
H32C H 0.428406 0.354946 0.766664 0.065 Uiso 1 1 calc R U . . .
C33 C 0.40457(19) 0.4518(8) 0.79889(12) 0.051(2) Uani 1 1 d . . . . .
H33A H 0.404785 0.367757 0.800432 0.076 Uiso 1 1 calc R U . . .
H33B H 0.388185 0.483737 0.806182 0.076 Uiso 1 1 calc R U . . .
H33C H 0.424466 0.482972 0.807136 0.076 Uiso 1 1 calc R U . . .
C34 C 0.39911(17) 0.6165(7) 0.76884(13) 0.041(2) Uani 1 1 d . . . . .
H34A H 0.417131 0.648953 0.779717 0.061 Uiso 1 1 calc R U . . .
H34B H 0.380334 0.649699 0.772571 0.061 Uiso 1 1 calc R U . . .
H34C H 0.400101 0.634456 0.752131 0.061 Uiso 1 1 calc R U . . .
C35 C 0.40004(15) 0.2210(6) 0.64872(11) 0.0251(16) Uani 1 1 d . . . . .
C36 C 0.42216(15) 0.2795(6) 0.63796(12) 0.0277(17) Uani 1 1 d . . . . .
C37 C 0.44515(16) 0.3195(6) 0.65749(12) 0.0323(18) Uani 1 1 d . . . . .
H37 H 0.462231 0.365866 0.655836 0.039 Uiso 1 1 calc R U . . .
C38 C 0.43925(15) 0.2815(6) 0.67933(12) 0.0294(17) Uani 1 1 d . . . . .
C39 C 0.41111(16) 0.2249(6) 0.67425(12) 0.0302(17) Uani 1 1 d . . . . .
H39 H 0.400801 0.193677 0.685919 0.036 Uiso 1 1 calc R U . . .
C40 C 0.46240(17) 0.2865(7) 0.70355(13) 0.038(2) Uani 1 1 d . . . . .
C41 C 0.46806(18) 0.4113(7) 0.71184(14) 0.046(2) Uani 1 1 d . . . . .
H41A H 0.475122 0.455719 0.699318 0.069 Uiso 1 1 calc R U . . .
H41B H 0.483789 0.413483 0.726745 0.069 Uiso 1 1 calc R U . . .
H41C H 0.448879 0.444592 0.714781 0.069 Uiso 1 1 calc R U . . .
C42 C 0.4502(2) 0.2193(8) 0.72277(14) 0.057(3) Uani 1 1 d . . . . .
H42A H 0.430439 0.252124 0.724599 0.086 Uiso 1 1 calc R U . . .
H42B H 0.464967 0.224337 0.738155 0.086 Uiso 1 1 calc R U . . .
H42C H 0.447267 0.138437 0.717898 0.086 Uiso 1 1 calc R U . . .
C43 C 0.4927(2) 0.2321(10) 0.70057(16) 0.072(3) Uani 1 1 d . . . . .
H43A H 0.489142 0.151952 0.695354 0.107 Uiso 1 1 calc R U . . .
H43B H 0.507493 0.234480 0.716001 0.107 Uiso 1 1 calc R U . . .
H43C H 0.501017 0.275129 0.688450 0.107 Uiso 1 1 calc R U . . .
C44 C 0.42993(16) 0.2722(7) 0.61270(12) 0.0326(18) Uani 1 1 d . . . . .
C45 C 0.44843(18) 0.3776(7) 0.60728(13) 0.044(2) Uani 1 1 d . . . . .
H45A H 0.435284 0.446156 0.605606 0.066 Uiso 1 1 calc R U . . .
H45B H 0.455604 0.364679 0.592258 0.066 Uiso 1 1 calc R U . . .
H45C H 0.466190 0.389093 0.620528 0.066 Uiso 1 1 calc R U . . .
C46 C 0.45120(18) 0.1665(7) 0.61372(14) 0.045(2) Uani 1 1 d . . . . .
H46A H 0.469691 0.178082 0.626299 0.068 Uiso 1 1 calc R U . . .
H46B H 0.457125 0.156836 0.598107 0.068 Uiso 1 1 calc R U . . .
H46C H 0.440307 0.097532 0.617389 0.068 Uiso 1 1 calc R U . . .
C47 C 0.40373(17) 0.2605(7) 0.59074(12) 0.0375(19) Uani 1 1 d . . . . .
H47A H 0.393050 0.187203 0.591576 0.056 Uiso 1 1 calc R U . . .
H47B H 0.412114 0.262448 0.576038 0.056 Uiso 1 1 calc R U . . .
H47C H 0.389214 0.324267 0.590488 0.056 Uiso 1 1 calc R U . . .
C48 C 0.37178(16) 0.1469(6) 0.63748(12) 0.0326(18) Uani 1 1 d . . . . .
C49 C 0.38220(18) 0.0372(7) 0.62585(13) 0.0415(19) Uani 1 1 d . . . . .
H49A H 0.391341 0.058925 0.612159 0.062 Uiso 1 1 calc R U . . .
H49B H 0.364372 -0.012779 0.620240 0.062 Uiso 1 1 calc R U . . .
H49C H 0.397478 -0.004142 0.637800 0.062 Uiso 1 1 calc R U . . .
C50 C 0.34755(16) 0.2128(7) 0.61892(13) 0.0382(19) Uani 1 1 d . . . . .
H50A H 0.340890 0.281349 0.626538 0.057 Uiso 1 1 calc R U . . .
H50B H 0.329786 0.162698 0.613183 0.057 Uiso 1 1 calc R U . . .
H50C H 0.356600 0.236010 0.605276 0.057 Uiso 1 1 calc R U . . .
C51 C 0.35502(17) 0.1016(7) 0.65680(14) 0.042(2) Uani 1 1 d . . . . .
H51A H 0.368402 0.047527 0.667369 0.063 Uiso 1 1 calc R U . . .
H51B H 0.336074 0.062182 0.648989 0.063 Uiso 1 1 calc R U . . .
H51C H 0.349896 0.166309 0.666369 0.063 Uiso 1 1 calc R U . . .
C52 C 0.40201(16) 0.6509(6) 0.64456(12) 0.0295(17) Uani 1 1 d . . . . .
C53 C 0.43286(15) 0.6163(6) 0.64668(12) 0.0279(16) Uani 1 1 d . . . . .
H53 H 0.440201 0.572728 0.634838 0.033 Uiso 1 1 calc R U . . .
C54 C 0.45142(15) 0.6539(6) 0.66833(13) 0.0316(18) Uani 1 1 d . . . . .
C55 C 0.43087(16) 0.7061(6) 0.68189(12) 0.0295(17) Uani 1 1 d . . . . .
C56 C 0.40105(15) 0.7020(6) 0.66683(11) 0.0252(16) Uani 1 1 d . . . . .
H56 H 0.382888 0.730099 0.671257 0.030 Uiso 1 1 calc R U . . .
C57 C 0.43692(16) 0.7758(7) 0.70524(13) 0.0327(18) Uani 1 1 d . . . . .
C58 C 0.40658(16) 0.8169(7) 0.71137(12) 0.0361(19) Uani 1 1 d . . . . .
H58A H 0.396098 0.868954 0.698703 0.054 Uiso 1 1 calc R U . . .
H58B H 0.410894 0.857689 0.726825 0.054 Uiso 1 1 calc R U . . .
H58C H 0.393382 0.750302 0.712480 0.054 Uiso 1 1 calc R U . . .
C59 C 0.45457(17) 0.8878(7) 0.70270(14) 0.044(2) Uani 1 1 d . . . . .
H59A H 0.475537 0.869082 0.700980 0.065 Uiso 1 1 calc R U . . .
H59B H 0.455415 0.935580 0.717077 0.065 Uiso 1 1 calc R U . . .
H59C H 0.443990 0.930123 0.688431 0.065 Uiso 1 1 calc R U . . .
C60 C 0.45409(16) 0.7066(7) 0.72722(13) 0.0377(19) Uani 1 1 d . . . . .
H60A H 0.440766 0.644622 0.730888 0.057 Uiso 1 1 calc R U . . .
H60B H 0.459500 0.757851 0.741172 0.057 Uiso 1 1 calc R U . . .
H60C H 0.472878 0.673295 0.723524 0.057 Uiso 1 1 calc R U . . .
C61 C 0.48646(17) 0.6668(7) 0.66973(15) 0.044(2) Uani 1 1 d . . . . .
C62 C 0.50785(16) 0.6733(8) 0.69444(15) 0.048(2) Uani 1 1 d . . . . .
H62A H 0.502492 0.740666 0.703159 0.071 Uiso 1 1 calc R U . . .
H62B H 0.529195 0.680187 0.692459 0.071 Uiso 1 1 calc R U . . .
H62C H 0.505610 0.603329 0.703585 0.071 Uiso 1 1 calc R U . . .
C63 C 0.49907(16) 0.5656(8) 0.65666(16) 0.052(2) Uani 1 1 d . . . . .
H63A H 0.498075 0.494117 0.665653 0.078 Uiso 1 1 calc R U . . .
H63B H 0.520481 0.581319 0.655721 0.078 Uiso 1 1 calc R U . . .
H63C H 0.486596 0.557551 0.640344 0.078 Uiso 1 1 calc R U . . .
C64 C 0.49016(19) 0.7769(8) 0.65552(16) 0.056(3) Uani 1 1 d . . . . .
H64A H 0.478515 0.768981 0.638931 0.084 Uiso 1 1 calc R U . . .
H64B H 0.511980 0.788747 0.655378 0.084 Uiso 1 1 calc R U . . .
H64C H 0.482347 0.842981 0.663179 0.084 Uiso 1 1 calc R U . . .
C65 C 0.37672(16) 0.6492(7) 0.62182(12) 0.0334(18) Uani 1 1 d . . . . .
C66 C 0.36910(17) 0.5261(7) 0.61327(13) 0.0397(19) Uani 1 1 d . . . . .
H66A H 0.387802 0.487943 0.610605 0.060 Uiso 1 1 calc R U . . .
H66B H 0.353697 0.527395 0.598175 0.060 Uiso 1 1 calc R U . . .
H66C H 0.360895 0.483960 0.625545 0.060 Uiso 1 1 calc R U . . .
C67 C 0.34776(17) 0.7065(7) 0.62666(13) 0.042(2) Uani 1 1 d . . . . .
H67A H 0.340899 0.666040 0.639788 0.063 Uiso 1 1 calc R U . . .
H67B H 0.331529 0.703228 0.612069 0.063 Uiso 1 1 calc R U . . .
H67C H 0.352210 0.787040 0.631231 0.063 Uiso 1 1 calc R U . . .
C68 C 0.38775(19) 0.7167(7) 0.60207(13) 0.045(2) Uani 1 1 d . . . . .
H68A H 0.393753 0.794569 0.607876 0.068 Uiso 1 1 calc R U . . .
H68B H 0.371080 0.721449 0.587786 0.068 Uiso 1 1 calc R U . . .
H68C H 0.405479 0.677504 0.597873 0.068 Uiso 1 1 calc R U . . .
U3 U 0.40001(2) 0.54142(2) 0.42435(2) 0.02270(7) Uani 1 1 d . . . . .
U4 U 0.33192(2) 0.53791(2) 0.45009(2) 0.02188(7) Uani 1 1 d . . . . .
N3 N 0.38008(11) 0.4800(5) 0.45433(9) 0.0278(14) Uani 1 1 d . . . . .
H3 H 0.389927 0.438033 0.466399 0.033 Uiso 1 1 calc R U . . .
N4 N 0.35183(11) 0.5982(5) 0.41973(9) 0.0252(13) Uani 1 1 d . . . . .
H4A H 0.341939 0.639169 0.407508 0.030 Uiso 1 1 calc R U . . .
C69 C 0.32853(15) 0.7012(6) 0.48370(12) 0.0263(16) Uani 1 1 d . . . . .
C70 C 0.30768(15) 0.6234(6) 0.49008(11) 0.0282(17) Uani 1 1 d . . . . .
H70 H 0.285951 0.630337 0.485372 0.034 Uiso 1 1 calc R U . . .
C71 C 0.32295(15) 0.5322(6) 0.50453(11) 0.0273(16) Uani 1 1 d . . . . .
C72 C 0.35545(15) 0.5496(6) 0.50561(11) 0.0286(16) Uani 1 1 d . . . . .
C73 C 0.35824(15) 0.6538(6) 0.49259(11) 0.0256(16) Uani 1 1 d . . . . .
H73 H 0.377063 0.686188 0.490257 0.031 Uiso 1 1 calc R U . . .
C74 C 0.38454(17) 0.4930(6) 0.52121(12) 0.0303(18) Uani 1 1 d . . . . .
C75 C 0.38593(18) 0.5198(7) 0.54786(12) 0.042(2) Uani 1 1 d . . . . .
H75A H 0.383474 0.602883 0.549890 0.063 Uiso 1 1 calc R U . . .
H75B H 0.405857 0.495089 0.557381 0.063 Uiso 1 1 calc R U . . .
H75C H 0.369364 0.478676 0.553355 0.063 Uiso 1 1 calc R U . . .
C76 C 0.38619(16) 0.3621(7) 0.51719(12) 0.0348(18) Uani 1 1 d . . . . .
H76A H 0.367342 0.325700 0.520033 0.052 Uiso 1 1 calc R U . . .
H76B H 0.404013 0.330260 0.528402 0.052 Uiso 1 1 calc R U . . .
H76C H 0.388278 0.347199 0.500590 0.052 Uiso 1 1 calc R U . . .
C77 C 0.41368(15) 0.5457(7) 0.51527(12) 0.0364(19) Uani 1 1 d . . . . .
H77A H 0.413503 0.535094 0.498090 0.055 Uiso 1 1 calc R U . . .
H77B H 0.431831 0.507725 0.524867 0.055 Uiso 1 1 calc R U . . .
H77C H 0.414377 0.628193 0.519035 0.055 Uiso 1 1 calc R U . . .
C78 C 0.30531(16) 0.4663(7) 0.52119(12) 0.0324(17) Uani 1 1 d . . . . .
C79 C 0.27168(16) 0.4379(7) 0.50782(13) 0.042(2) Uani 1 1 d . . . . .
H79A H 0.261916 0.507836 0.500093 0.063 Uiso 1 1 calc R U . . .
H79B H 0.259895 0.409313 0.519448 0.063 Uiso 1 1 calc R U . . .
H79C H 0.272169 0.378957 0.495540 0.063 Uiso 1 1 calc R U . . .
C80 C 0.31828(17) 0.3500(7) 0.53209(13) 0.040(2) Uani 1 1 d . . . . .
H80A H 0.319684 0.296033 0.519076 0.060 Uiso 1 1 calc R U . . .
H80B H 0.304580 0.318280 0.541991 0.060 Uiso 1 1 calc R U . . .
H80C H 0.338800 0.362059 0.542128 0.060 Uiso 1 1 calc R U . . .
C81 C 0.30266(19) 0.5492(8) 0.54177(13) 0.047(2) Uani 1 1 d . . . . .
H81A H 0.323298 0.571990 0.550274 0.071 Uiso 1 1 calc R U . . .
H81B H 0.291902 0.510822 0.553043 0.071 Uiso 1 1 calc R U . . .
H81C H 0.291092 0.617815 0.535128 0.071 Uiso 1 1 calc R U . . .
C82 C 0.32094(15) 0.8196(6) 0.47270(12) 0.0272(17) Uani 1 1 d . . . . .
C83 C 0.30277(16) 0.8069(7) 0.44682(12) 0.0351(19) Uani 1 1 d . . . . .
H83A H 0.284489 0.759433 0.446713 0.053 Uiso 1 1 calc R U . . .
H83B H 0.315755 0.769899 0.436965 0.053 Uiso 1 1 calc R U . . .
H83C H 0.296444 0.883124 0.440195 0.053 Uiso 1 1 calc R U . . .
C84 C 0.30116(18) 0.8846(7) 0.48715(14) 0.041(2) Uani 1 1 d . . . . .
H84A H 0.297731 0.963287 0.480933 0.062 Uiso 1 1 calc R U . . .
H84B H 0.311664 0.887071 0.504126 0.062 Uiso 1 1 calc R U . . .
H84C H 0.281328 0.845317 0.485722 0.062 Uiso 1 1 calc R U . . .
C85 C 0.35010(16) 0.8909(6) 0.47290(13) 0.0349(18) Uani 1 1 d . . . . .
H85A H 0.363472 0.849916 0.463948 0.052 Uiso 1 1 calc R U . . .
H85B H 0.361066 0.902626 0.489579 0.052 Uiso 1 1 calc R U . . .
H85C H 0.344394 0.965820 0.465314 0.052 Uiso 1 1 calc R U . . .
C86 C 0.26072(14) 0.5341(6) 0.42656(11) 0.0262(15) Uani 1 1 d . . . . .
C87 C 0.27623(14) 0.5201(6) 0.40673(12) 0.0251(16) Uani 1 1 d . . . . .
C88 C 0.29460(14) 0.4187(6) 0.41160(11) 0.0243(16) Uani 1 1 d . . . . .
H88 H 0.307221 0.388733 0.401397 0.029 Uiso 1 1 calc R U . . .
C89 C 0.29140(14) 0.3688(6) 0.43375(11) 0.0225(15) Uani 1 1 d . . . . .
C90 C 0.27135(14) 0.4428(6) 0.44293(12) 0.0282(17) Uani 1 1 d . . . . .
H90 H 0.265679 0.433044 0.458078 0.034 Uiso 1 1 calc R U . . .
C91 C 0.30016(15) 0.2481(6) 0.44224(12) 0.0252(16) Uani 1 1 d . . . . .
C92 C 0.31950(15) 0.1897(6) 0.42676(12) 0.0301(17) Uani 1 1 d . . . . .
H92A H 0.308169 0.187911 0.410001 0.045 Uiso 1 1 calc R U . . .
H92B H 0.324153 0.110812 0.432503 0.045 Uiso 1 1 calc R U . . .
H92C H 0.338750 0.232487 0.427724 0.045 Uiso 1 1 calc R U . . .
C93 C 0.27069(17) 0.1784(7) 0.44133(14) 0.041(2) Uani 1 1 d . . . . .
H93A H 0.259125 0.210894 0.452738 0.061 Uiso 1 1 calc R U . . .
H93B H 0.276034 0.098136 0.445674 0.061 Uiso 1 1 calc R U . . .
H93C H 0.258037 0.181345 0.425004 0.061 Uiso 1 1 calc R U . . .
C94 C 0.31886(18) 0.2514(7) 0.46849(12) 0.042(2) Uani 1 1 d . . . . .
H94A H 0.338051 0.293970 0.469024 0.063 Uiso 1 1 calc R U . . .
H94B H 0.323624 0.172601 0.474240 0.063 Uiso 1 1 calc R U . . .
H94C H 0.306723 0.289782 0.478816 0.063 Uiso 1 1 calc R U . . .
C95 C 0.27173(15) 0.5781(6) 0.38172(12) 0.0310(18) Uani 1 1 d . . . . .
C96 C 0.29400(16) 0.5267(7) 0.36728(12) 0.0360(18) Uani 1 1 d . . . . .
H96A H 0.315105 0.532845 0.376641 0.054 Uiso 1 1 calc R U . . .
H96B H 0.292283 0.568922 0.352090 0.054 Uiso 1 1 calc R U . . .
H96C H 0.288900 0.445522 0.363852 0.054 Uiso 1 1 calc R U . . .
C97 C 0.23892(16) 0.5511(7) 0.36699(12) 0.0375(19) Uani 1 1 d . . . . .
H97A H 0.234748 0.468539 0.368013 0.056 Uiso 1 1 calc R U . . .
H97B H 0.237649 0.572581 0.350098 0.056 Uiso 1 1 calc R U . . .
H97C H 0.223700 0.595051 0.373575 0.056 Uiso 1 1 calc R U . . .
C98 C 0.27697(16) 0.7092(7) 0.38290(13) 0.0360(19) Uani 1 1 d . . . . .
H98A H 0.262761 0.744868 0.391876 0.054 Uiso 1 1 calc R U . . .
H98B H 0.273276 0.740674 0.366524 0.054 Uiso 1 1 calc R U . . .
H98C H 0.298223 0.725417 0.391060 0.054 Uiso 1 1 calc R U . . .
C99 C 0.23087(15) 0.5986(7) 0.42843(12) 0.0322(18) Uani 1 1 d . . . . .
C100 C 0.22842(15) 0.6166(7) 0.45487(13) 0.040(2) Uani 1 1 d . . . . .
H10A H 0.231806 0.543134 0.463502 0.060 Uiso 1 1 calc R U . . .
H10B H 0.207888 0.645939 0.455476 0.060 Uiso 1 1 calc R U . . .
H10C H 0.244005 0.672362 0.462463 0.060 Uiso 1 1 calc R U . . .
C101 C 0.20436(16) 0.5161(7) 0.41740(14) 0.040(2) Uani 1 1 d . . . . .
H10D H 0.204553 0.503226 0.400352 0.060 Uiso 1 1 calc R U . . .
H10E H 0.184646 0.550344 0.418858 0.060 Uiso 1 1 calc R U . . .
H10F H 0.207080 0.442416 0.426016 0.060 Uiso 1 1 calc R U . . .
C102 C 0.22445(17) 0.7171(7) 0.41657(13) 0.042(2) Uani 1 1 d . . . . .
H10G H 0.241417 0.769510 0.423082 0.063 Uiso 1 1 calc R U . . .
H10H H 0.205207 0.747838 0.419925 0.063 Uiso 1 1 calc R U . . .
H10I H 0.222629 0.709598 0.399115 0.063 Uiso 1 1 calc R U . . .
C103 C 0.42771(16) 0.7349(6) 0.39544(12) 0.0299(17) Uani 1 1 d . . . . .
C104 C 0.40242(15) 0.7886(6) 0.40335(12) 0.0255(16) Uani 1 1 d . . . . .
C105 C 0.40893(14) 0.7806(5) 0.42884(11) 0.0204(15) Uani 1 1 d . . . . .
H105 H 0.395888 0.808437 0.438924 0.025 Uiso 1 1 calc R U . . .
C106 C 0.43745(14) 0.7255(6) 0.43716(12) 0.0268(16) Uani 1 1 d . . . . .
C107 C 0.44782(16) 0.6937(6) 0.41638(12) 0.0302(17) Uani 1 1 d . . . . .
H107 H 0.465940 0.650231 0.416348 0.036 Uiso 1 1 calc R U . . .
C108 C 0.45638(16) 0.7210(7) 0.46305(12) 0.0322(18) Uani 1 1 d . . . . .
C109 C 0.46412(19) 0.5979(7) 0.47048(13) 0.044(2) Uani 1 1 d . . . . .
H10J H 0.445058 0.554161 0.469691 0.066 Uiso 1 1 calc R U . . .
H10K H 0.476233 0.596339 0.486999 0.066 Uiso 1 1 calc R U . . .
H10L H 0.476078 0.563368 0.459566 0.066 Uiso 1 1 calc R U . . .
C110 C 0.43880(18) 0.7770(7) 0.48039(12) 0.040(2) Uani 1 1 d . . . . .
H11D H 0.434862 0.858033 0.475975 0.060 Uiso 1 1 calc R U . . .
H11E H 0.451020 0.772154 0.496848 0.060 Uiso 1 1 calc R U . . .
H11F H 0.419173 0.736905 0.479529 0.060 Uiso 1 1 calc R U . . .
C111 C 0.48628(17) 0.7899(8) 0.46393(15) 0.052(2) Uani 1 1 d . . . . .
H11G H 0.497911 0.755675 0.452747 0.078 Uiso 1 1 calc R U . . .
H11H H 0.498763 0.787739 0.480329 0.078 Uiso 1 1 calc R U . . .
H11I H 0.481186 0.869922 0.459285 0.078 Uiso 1 1 calc R U . . .
C112 C 0.37513(15) 0.8624(6) 0.38985(12) 0.0286(17) Uani 1 1 d . . . . .
C113 C 0.35442(17) 0.8981(7) 0.40705(13) 0.039(2) Uani 1 1 d . . . . .
H11J H 0.348077 0.829474 0.414845 0.059 Uiso 1 1 calc R U . . .
H11K H 0.336158 0.937563 0.397987 0.059 Uiso 1 1 calc R U . . .
H11L H 0.365742 0.950144 0.419353 0.059 Uiso 1 1 calc R U . . .
C114 C 0.35427(16) 0.7979(7) 0.36878(12) 0.0335(18) Uani 1 1 d . . . . .
H11M H 0.366608 0.772149 0.357291 0.050 Uiso 1 1 calc R U . . .
H11N H 0.337983 0.849717 0.360646 0.050 Uiso 1 1 calc R U . . .
H11O H 0.344986 0.730973 0.375059 0.050 Uiso 1 1 calc R U . . .
C115 C 0.38667(17) 0.9764(7) 0.38076(13) 0.0366(18) Uani 1 1 d . . . . .
H11P H 0.399368 1.017634 0.394321 0.055 Uiso 1 1 calc R U . . .
H11Q H 0.369002 1.024247 0.373528 0.055 Uiso 1 1 calc R U . . .
H11R H 0.398975 0.959565 0.368660 0.055 Uiso 1 1 calc R U . . .
C116 C 0.44085(17) 0.7522(7) 0.37235(13) 0.0355(18) Uani 1 1 d . . . . .
C117 C 0.41825(18) 0.7653(7) 0.34805(12) 0.041(2) Uani 1 1 d . . . . .
H11S H 0.404962 0.697265 0.345089 0.062 Uiso 1 1 calc R U . . .
H11T H 0.429805 0.772935 0.335140 0.062 Uiso 1 1 calc R U . . .
H11U H 0.405582 0.834167 0.348427 0.062 Uiso 1 1 calc R U . . .
C118 C 0.46216(19) 0.6526(7) 0.36876(14) 0.048(2) Uani 1 1 d . . . . .
H11V H 0.477590 0.640767 0.383612 0.073 Uiso 1 1 calc R U . . .
H11W H 0.472502 0.671231 0.355544 0.073 Uiso 1 1 calc R U . . .
H11X H 0.449997 0.582174 0.364843 0.073 Uiso 1 1 calc R U . . .
C119 C 0.46074(17) 0.8618(8) 0.37677(14) 0.046(2) Uani 1 1 d . . . . .
H11Y H 0.448170 0.926336 0.380342 0.069 Uiso 1 1 calc R U . . .
H H 0.468820 0.879505 0.362340 0.069 Uiso 1 1 calc R U . . .
HA H 0.477907 0.849283 0.390445 0.069 Uiso 1 1 calc R U . . .
C120 C 0.42948(14) 0.2977(6) 0.43380(11) 0.0246(16) Uani 1 1 d . . . . .
C121 C 0.45251(14) 0.3560(6) 0.42381(12) 0.0240(16) Uani 1 1 d . . . . .
C122 C 0.43741(14) 0.3987(6) 0.40101(11) 0.0261(16) Uani 1 1 d . . . . .
H122 H 0.446843 0.445989 0.390915 0.031 Uiso 1 1 calc R U . . .
C123 C 0.40642(15) 0.3614(6) 0.39531(12) 0.0276(17) Uani 1 1 d . . . . .
C124 C 0.40160(15) 0.3032(5) 0.41594(12) 0.0241(16) Uani 1 1 d . . . . .
H124 H 0.382453 0.271840 0.417785 0.029 Uiso 1 1 calc R U . . .
C125 C 0.38523(16) 0.3663(6) 0.37081(12) 0.0312(17) Uani 1 1 d . . . . .
C126 C 0.35479(16) 0.3053(7) 0.37094(13) 0.038(2) Uani 1 1 d . . . . .
H12D H 0.358731 0.223953 0.375075 0.057 Uiso 1 1 calc R U . . .
H12E H 0.341379 0.311164 0.354942 0.057 Uiso 1 1 calc R U . . .
H12F H 0.344721 0.341571 0.382891 0.057 Uiso 1 1 calc R U . . .
C127 C 0.37903(18) 0.4918(6) 0.36302(13) 0.039(2) Uani 1 1 d . . . . .
H12G H 0.367219 0.529424 0.373676 0.058 Uiso 1 1 calc R U . . .
H12H H 0.367269 0.494239 0.346391 0.058 Uiso 1 1 calc R U . . .
H12I H 0.398646 0.532152 0.364009 0.058 Uiso 1 1 calc R U . . .
C128 C 0.40111(18) 0.3066(8) 0.35253(12) 0.047(2) Uani 1 1 d . . . . .
H12J H 0.419872 0.348799 0.351378 0.070 Uiso 1 1 calc R U . . .
H12K H 0.387158 0.305235 0.336711 0.070 Uiso 1 1 calc R U . . .
H12L H 0.406467 0.227461 0.357814 0.070 Uiso 1 1 calc R U . . .
C129 C 0.48833(15) 0.3451(7) 0.42877(13) 0.0328(18) Uani 1 1 d . . . . .
C130 C 0.50329(15) 0.4497(7) 0.41922(14) 0.041(2) Uani 1 1 d . . . . .
H13D H 0.493887 0.461818 0.402194 0.061 Uiso 1 1 calc R U . . .
H13E H 0.525400 0.435762 0.420857 0.061 Uiso 1 1 calc R U . . .
H13F H 0.500146 0.518251 0.428502 0.061 Uiso 1 1 calc R U . . .
C131 C 0.50568(16) 0.3306(7) 0.45484(13) 0.040(2) Uani 1 1 d . . . . .
H13G H 0.501198 0.396094 0.464473 0.059 Uiso 1 1 calc R U . . .
H13H H 0.527850 0.327311 0.455290 0.059 Uiso 1 1 calc R U . . .
H13I H 0.499111 0.259098 0.461475 0.059 Uiso 1 1 calc R U . . .
C132 C 0.49482(17) 0.2386(7) 0.41404(14) 0.042(2) Uani 1 1 d . . . . .
H13J H 0.485884 0.169838 0.419919 0.063 Uiso 1 1 calc R U . . .
H13K H 0.517102 0.228307 0.415928 0.063 Uiso 1 1 calc R U . . .
H13L H 0.485591 0.250456 0.396977 0.063 Uiso 1 1 calc R U . . .
C133 C 0.43178(15) 0.2216(6) 0.45664(12) 0.0285(17) Uani 1 1 d . . . . .
C134 C 0.44516(16) 0.2854(7) 0.48005(12) 0.0326(18) Uani 1 1 d . . . . .
H13M H 0.466091 0.311206 0.479742 0.049 Uiso 1 1 calc R U . . .
H13N H 0.445692 0.233528 0.493770 0.049 Uiso 1 1 calc R U . . .
H13O H 0.432258 0.352278 0.481646 0.049 Uiso 1 1 calc R U . . .
C135 C 0.45050(16) 0.1116(6) 0.45411(13) 0.0371(19) Uani 1 1 d . . . . .
H13P H 0.441562 0.072692 0.438949 0.056 Uiso 1 1 calc R U . . .
H13Q H 0.449925 0.059801 0.467654 0.056 Uiso 1 1 calc R U . . .
H13R H 0.471889 0.132606 0.454116 0.056 Uiso 1 1 calc R U . . .
C136 C 0.39971(14) 0.1794(6) 0.45874(12) 0.0312(18) Uani 1 1 d . . . . .
H13S H 0.386615 0.245774 0.460301 0.047 Uiso 1 1 calc R U . . .
H13T H 0.401456 0.130090 0.472985 0.047 Uiso 1 1 calc R U . . .
H13U H 0.390575 0.135438 0.444293 0.047 Uiso 1 1 calc R U . . .
C137 C 0.4057(3) 0.9555(13) 0.5525(2) 0.108(3) Uani 1 1 d D U . . .
H13V H 0.412265 1.019081 0.564029 0.130 Uiso 1 1 calc R U . . .
H13W H 0.413740 0.882895 0.560563 0.130 Uiso 1 1 calc R U . . .
C138 C 0.3714(2) 0.9502(11) 0.5471(2) 0.099(3) Uani 1 1 d D U . . .
H13X H 0.365409 0.890802 0.534473 0.119 Uiso 1 1 calc R U . . .
H13Y H 0.365204 0.921003 0.561769 0.119 Uiso 1 1 calc R U . . .
C139 C 0.3523(2) 1.0539(10) 0.53912(19) 0.084(3) Uani 1 1 d D U . . .
H13Z H 0.355014 1.077215 0.523075 0.127 Uiso 1 1 calc R U . . .
HB H 0.358657 1.116884 0.550548 0.127 Uiso 1 1 calc R U . . .
HC H 0.330576 1.035681 0.538483 0.127 Uiso 1 1 calc R U . . .
C140 C 0.4195(3) 0.9721(13) 0.5323(2) 0.112(3) Uani 1 1 d D U . . .
H14A H 0.409781 1.040154 0.523243 0.134 Uiso 1 1 calc R U . . .
H14B H 0.414560 0.904498 0.521515 0.134 Uiso 1 1 calc R U . . .
C141 C 0.4539(2) 0.9892(12) 0.5374(2) 0.103(3) Uani 1 1 d D U . . .
H14C H 0.460284 1.014455 0.522722 0.155 Uiso 1 1 calc R U . . .
H14D H 0.464092 0.916444 0.542964 0.155 Uiso 1 1 calc R U . . .
H14E H 0.459550 1.047889 0.549983 0.155 Uiso 1 1 calc R U . . .
C142 C 0.5512(4) 0.9967(17) 0.7016(3) 0.164(4) Uani 1 1 d D U . . .
H14F H 0.551887 1.080803 0.698903 0.197 Uiso 1 1 calc R U . . .
H14G H 0.532048 0.969218 0.690945 0.197 Uiso 1 1 calc R U . . .
C143 C 0.5457(4) 0.9851(15) 0.7256(3) 0.144(4) Uani 1 1 d D U . . .
H14H H 0.524708 1.010647 0.725832 0.216 Uiso 1 1 calc R U . . .
H14I H 0.560461 1.032543 0.736663 0.216 Uiso 1 1 calc R U . . .
H14J H 0.548098 0.904278 0.730554 0.216 Uiso 1 1 calc R U . . .
C144 C 0.5774(4) 0.9469(18) 0.6908(3) 0.168(4) Uani 1 1 d D U . . .
H14K H 0.576223 0.861889 0.689603 0.201 Uiso 1 1 calc R U . . .
H14L H 0.577369 0.979730 0.674637 0.201 Uiso 1 1 calc R U . . .
C145 C 0.6030(4) 0.9831(18) 0.7078(3) 0.170(4) Uani 1 1 d D U . . .
H14M H 0.603577 0.947531 0.723759 0.204 Uiso 1 1 calc R U . . .
H14N H 0.603781 1.067955 0.709435 0.204 Uiso 1 1 calc R U . . .
C146 C 0.6287(4) 0.9369(17) 0.6959(3) 0.164(5) Uani 1 1 d D U . . .
H14O H 0.619923 0.882664 0.683064 0.245 Uiso 1 1 calc R U . . .
H14P H 0.644159 0.897407 0.707995 0.245 Uiso 1 1 calc R U . . .
H14Q H 0.638320 1.001167 0.689024 0.245 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 U2 34.44(15) . . ?
N1 U1 C35 130.7(2) . . ?
N1 U1 C36 154.5(2) . . ?
N1 U1 C37 141.16(19) . . ?
N1 U1 C38 114.1(2) . . ?
N1 U1 C39 109.7(2) . . ?
N1 U1 C52 108.1(2) . . ?
N1 U1 C53 121.8(2) . . ?
N1 U1 C54 102.2(2) . . ?
N1 U1 C55 78.4(2) . . ?
N1 U1 C56 79.8(2) . . ?
N2 U1 U2 34.47(13) . . ?
N2 U1 N1 68.9(2) . . ?
N2 U1 C35 77.6(2) . . ?
N2 U1 C36 100.79(19) . . ?
N2 U1 C37 121.8(2) . . ?
N2 U1 C38 109.1(2) . . ?
N2 U1 C39 80.6(2) . . ?
N2 U1 C52 113.8(2) . . ?
N2 U1 C53 140.71(18) . . ?
N2 U1 C54 155.1(2) . . ?
N2 U1 C55 132.5(2) . . ?
N2 U1 C56 111.2(2) . . ?
C35 U1 U2 105.28(13) . . ?
C35 U1 C36 26.28(17) . . ?
C35 U1 C54 121.76(19) . . ?
C35 U1 C55 147.86(19) . . ?
C36 U1 U2 131.26(13) . . ?
C36 U1 C54 95.91(19) . . ?
C37 U1 U2 142.15(16) . . ?
C37 U1 C35 44.5(2) . . ?
C37 U1 C36 26.59(17) . . ?
C37 U1 C53 75.6(2) . . ?
C37 U1 C54 80.2(2) . . ?
C37 U1 C55 105.4(2) . . ?
C38 U1 U2 116.32(16) . . ?
C38 U1 C35 46.00(18) . . ?
C38 U1 C36 45.45(18) . . ?
C38 U1 C37 28.7(2) . . ?
C38 U1 C39 29.2(2) . . ?
C38 U1 C52 127.8(2) . . ?
C38 U1 C53 100.1(2) . . ?
C38 U1 C54 95.8(2) . . ?
C38 U1 C55 115.4(2) . . ?
C38 U1 C56 139.6(2) . . ?
C39 U1 U2 95.91(15) . . ?
C39 U1 C35 27.40(17) . . ?
C39 U1 C36 44.74(19) . . ?
C39 U1 C37 46.4(2) . . ?
C39 U1 C53 121.7(2) . . ?
C39 U1 C54 124.0(2) . . ?
C39 U1 C55 144.40(19) . . ?
C39 U1 C56 167.2(2) . . ?
C52 U1 U2 115.84(16) . . ?
C52 U1 C35 118.2(2) . . ?
C52 U1 C36 97.5(2) . . ?
C52 U1 C37 100.8(2) . . ?
C52 U1 C39 142.2(2) . . ?
C52 U1 C53 28.93(19) . . ?
C52 U1 C54 45.09(19) . . ?
C52 U1 C55 46.14(19) . . ?
C52 U1 C56 29.44(19) . . ?
C53 U1 U2 142.23(14) . . ?
C53 U1 C35 107.12(19) . . ?
C53 U1 C36 81.38(19) . . ?
C53 U1 C54 25.70(17) . . ?
C53 U1 C55 43.98(19) . . ?
C54 U1 U2 132.83(13) . . ?
C55 U1 U2 106.83(14) . . ?
C55 U1 C36 121.85(19) . . ?
C55 U1 C54 26.11(18) . . ?
C56 U1 U2 96.64(14) . . ?
C56 U1 C35 147.66(18) . . ?
C56 U1 C36 125.43(19) . . ?
C56 U1 C37 120.9(2) . . ?
C56 U1 C53 46.0(2) . . ?
C56 U1 C54 43.90(19) . . ?
C56 U1 C55 26.89(17) . . ?
N1 U2 U1 34.90(14) . . ?
N1 U2 N2 69.5(2) . . ?
N1 U2 C1 109.1(2) . . ?
N1 U2 C2 130.8(2) . . ?
N1 U2 C3 153.5(2) . . ?
N1 U2 C4 138.7(2) . . ?
N1 U2 C5 111.7(2) . . ?
N1 U2 C18 81.0(2) . . ?
N1 U2 C19 78.11(19) . . ?
N1 U2 C20 101.61(19) . . ?
N1 U2 C21 122.6(2) . . ?
N1 U2 C22 109.5(2) . . ?
N2 U2 U1 34.56(14) . . ?
N2 U2 C1 80.9(2) . . ?
N2 U2 C2 78.55(19) . . ?
N2 U2 C3 102.35(19) . . ?
N2 U2 C4 123.4(2) . . ?
N2 U2 C5 109.2(2) . . ?
N2 U2 C18 109.3(2) . . ?
N2 U2 C19 130.65(19) . . ?
N2 U2 C20 153.6(2) . . ?
N2 U2 C21 139.3(2) . . ?
N2 U2 C22 112.3(2) . . ?
C1 U2 U1 96.05(15) . . ?
C1 U2 C2 27.17(19) . . ?
C1 U2 C3 44.5(2) . . ?
C1 U2 C4 46.9(2) . . ?
C1 U2 C19 146.3(2) . . ?
C1 U2 C20 125.1(2) . . ?
C1 U2 C21 121.7(2) . . ?
C2 U2 U1 106.09(14) . . ?
C2 U2 C3 26.47(19) . . ?
C2 U2 C20 121.9(2) . . ?
C3 U2 U1 132.41(14) . . ?
C4 U2 U1 142.45(15) . . ?
C4 U2 C2 45.2(2) . . ?
C4 U2 C3 26.8(2) . . ?
C4 U2 C19 105.7(2) . . ?
C4 U2 C20 80.2(2) . . ?
C5 U2 U1 115.36(16) . . ?
C5 U2 C1 29.3(2) . . ?
C5 U2 C2 46.3(2) . . ?
C5 U2 C3 45.5(2) . . ?
C5 U2 C4 29.3(2) . . ?
C5 U2 C18 141.6(2) . . ?
C5 U2 C19 117.1(2) . . ?
C5 U2 C20 97.2(2) . . ?
C5 U2 C21 101.5(2) . . ?
C5 U2 C22 129.1(2) . . ?
C18 U2 U1 95.94(16) . . ?
C18 U2 C1 168.0(2) . . ?
C18 U2 C2 146.3(2) . . ?
C18 U2 C3 124.9(2) . . ?
C18 U2 C4 121.2(2) . . ?
C18 U2 C19 27.3(2) . . ?
C18 U2 C20 44.4(2) . . ?
C18 U2 C21 46.4(2) . . ?
C19 U2 U1 105.72(14) . . ?
C19 U2 C2 148.2(2) . . ?
C19 U2 C3 121.8(2) . . ?
C19 U2 C20 26.32(18) . . ?
C20 U2 U1 131.88(14) . . ?
C20 U2 C3 95.70(19) . . ?
C21 U2 U1 141.91(16) . . ?
C21 U2 C2 106.1(2) . . ?
C21 U2 C3 80.5(2) . . ?
C21 U2 C4 75.6(2) . . ?
C21 U2 C19 44.8(2) . . ?
C21 U2 C20 26.7(2) . . ?
C22 U2 U1 115.54(17) . . ?
C22 U2 C1 141.3(2) . . ?
C22 U2 C2 116.9(2) . . ?
C22 U2 C3 96.9(2) . . ?
C22 U2 C4 101.0(2) . . ?
C22 U2 C18 29.4(2) . . ?
C22 U2 C19 46.5(2) . . ?
C22 U2 C20 45.6(2) . . ?
C22 U2 C21 28.9(2) . . ?
U1 N1 H1 124.7 . . ?
U2 N1 U1 110.7(2) . . ?
U2 N1 H1 124.7 . . ?
U1 N2 H2 124.5 . . ?
U2 N2 U1 111.0(2) . . ?
U2 N2 H2 124.5 . . ?
U2 C1 H1A 107.4 . . ?
C2 C1 U2 88.8(4) . . ?
C2 C1 H1A 124.6 . . ?
C5 C1 U2 71.4(4) . . ?
C5 C1 H1A 124.6 . . ?
C5 C1 C2 110.8(7) . . ?
C1 C2 U2 64.0(3) . . ?
C1 C2 C3 106.1(6) . . ?
C1 C2 C14 120.5(7) . . ?
C3 C2 U2 79.3(4) . . ?
C3 C2 C14 132.3(6) . . ?
C14 C2 U2 128.7(5) . . ?
C2 C3 U2 74.3(4) . . ?
C2 C3 C10 131.0(6) . . ?
C4 C3 U2 64.6(4) . . ?
C4 C3 C2 107.2(7) . . ?
C4 C3 C10 118.3(7) . . ?
C10 C3 U2 141.1(5) . . ?
U2 C4 H4 109.6 . . ?
C3 C4 U2 88.6(4) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 U2 68.5(4) . . ?
C5 C4 C3 108.8(6) . . ?
C5 C4 H4 125.6 . . ?
C1 C5 U2 79.4(4) . . ?
C1 C5 C4 107.0(6) . . ?
C1 C5 C6 127.9(7) . . ?
C4 C5 U2 82.2(4) . . ?
C4 C5 C6 123.7(7) . . ?
C6 C5 U2 116.0(4) . . ?
C5 C6 C8 108.6(6) . . ?
C5 C6 C9 110.2(6) . . ?
C7 C6 C5 110.8(6) . . ?
C7 C6 C8 109.2(7) . . ?
C7 C6 C9 109.1(6) . . ?
C8 C6 C9 108.9(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C3 111.6(6) . . ?
C12 C10 C3 105.2(7) . . ?
C12 C10 C11 106.8(7) . . ?
C13 C10 C3 118.2(7) . . ?
C13 C10 C11 106.3(8) . . ?
C13 C10 C12 108.1(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 C16 113.9(6) . . ?
C15 C14 C2 109.9(6) . . ?
C15 C14 C16 110.8(6) . . ?
C17 C14 C2 110.4(6) . . ?
C17 C14 C15 104.5(6) . . ?
C17 C14 C16 106.9(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
U2 C18 H18 106.6 . . ?
C19 C18 U2 88.6(4) . . ?
C19 C18 H18 124.5 . . ?
C22 C18 U2 72.5(4) . . ?
C22 C18 H18 124.5 . . ?
C22 C18 C19 111.0(7) . . ?
C18 C19 U2 64.1(4) . . ?
C18 C19 C20 106.2(6) . . ?
C18 C19 C31 121.0(7) . . ?
C20 C19 U2 79.8(4) . . ?
C20 C19 C31 131.9(7) . . ?
C31 C19 U2 127.7(5) . . ?
C19 C20 U2 73.8(4) . . ?
C19 C20 C27 133.2(6) . . ?
C21 C20 U2 65.0(4) . . ?
C21 C20 C19 106.5(7) . . ?
C21 C20 C27 116.4(7) . . ?
C27 C20 U2 141.0(5) . . ?
U2 C21 H21 109.6 . . ?
C20 C21 U2 88.3(4) . . ?
C20 C21 H21 124.8 . . ?
C22 C21 U2 69.2(4) . . ?
C22 C21 C20 110.3(7) . . ?
C22 C21 H21 124.8 . . ?
C18 C22 U2 78.1(4) . . ?
C18 C22 C21 105.7(7) . . ?
C18 C22 C23 128.1(7) . . ?
C21 C22 U2 81.9(4) . . ?
C21 C22 C23 125.0(7) . . ?
C23 C22 U2 116.3(5) . . ?
C22 C23 C24 110.1(6) . . ?
C22 C23 C25 109.8(7) . . ?
C25 C23 C24 107.5(7) . . ?
C26 C23 C22 110.9(7) . . ?
C26 C23 C24 110.1(6) . . ?
C26 C23 C25 108.5(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C20 116.8(7) . . ?
C28 C27 C29 108.4(7) . . ?
C28 C27 C30 105.8(7) . . ?
C29 C27 C20 105.2(7) . . ?
C29 C27 C30 107.3(7) . . ?
C30 C27 C20 112.9(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C19 110.1(6) . . ?
C32 C31 C33 105.2(6) . . ?
C32 C31 C34 106.7(7) . . ?
C33 C31 C19 109.9(7) . . ?
C33 C31 C34 111.3(6) . . ?
C34 C31 C19 113.1(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 U1 79.5(4) . . ?
C36 C35 C39 107.0(6) . . ?
C36 C35 C48 131.2(6) . . ?
C39 C35 U1 64.2(4) . . ?
C39 C35 C48 121.1(6) . . ?
C48 C35 U1 127.4(4) . . ?
C35 C36 U1 74.2(4) . . ?
C35 C36 C44 132.4(6) . . ?
C37 C36 U1 64.3(4) . . ?
C37 C36 C35 105.6(6) . . ?
C37 C36 C44 118.7(6) . . ?
C44 C36 U1 139.9(5) . . ?
U1 C37 H37 108.8 . . ?
C36 C37 U1 89.1(4) . . ?
C36 C37 H37 124.6 . . ?
C38 C37 U1 69.4(4) . . ?
C38 C37 C36 110.7(7) . . ?
C38 C37 H37 124.6 . . ?
C37 C38 U1 81.9(4) . . ?
C37 C38 C40 124.7(7) . . ?
C39 C38 U1 79.1(4) . . ?
C39 C38 C37 107.0(6) . . ?
C39 C38 C40 127.7(7) . . ?
C40 C38 U1 113.2(4) . . ?
U1 C39 H39 107.2 . . ?
C35 C39 U1 88.4(4) . . ?
C35 C39 H39 125.3 . . ?
C38 C39 U1 71.7(4) . . ?
C38 C39 C35 109.4(6) . . ?
C38 C39 H39 125.3 . . ?
C41 C40 C38 110.3(6) . . ?
C42 C40 C38 110.3(6) . . ?
C42 C40 C41 108.9(7) . . ?
C43 C40 C38 109.2(6) . . ?
C43 C40 C41 109.4(7) . . ?
C43 C40 C42 108.6(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C36 111.8(6) . . ?
C45 C44 C46 107.0(6) . . ?
C46 C44 C36 105.1(6) . . ?
C47 C44 C36 119.0(6) . . ?
C47 C44 C45 104.9(6) . . ?
C47 C44 C46 108.5(6) . . ?
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 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C35 C48 C49 110.2(6) . . ?
C50 C48 C35 113.5(6) . . ?
C50 C48 C49 110.2(6) . . ?
C51 C48 C35 111.5(6) . . ?
C51 C48 C49 104.6(6) . . ?
C51 C48 C50 106.5(6) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 U1 82.4(4) . . ?
C53 C52 C65 127.0(6) . . ?
C56 C52 U1 78.8(4) . . ?
C56 C52 C53 104.6(6) . . ?
C56 C52 C65 127.8(6) . . ?
C65 C52 U1 112.0(4) . . ?
U1 C53 H53 108.0 . . ?
C52 C53 U1 68.7(4) . . ?
C52 C53 H53 124.0 . . ?
C54 C53 U1 91.0(4) . . ?
C54 C53 C52 111.9(6) . . ?
C54 C53 H53 124.0 . . ?
C53 C54 U1 63.3(4) . . ?
C53 C54 C55 106.0(6) . . ?
C53 C54 C61 118.6(6) . . ?
C55 C54 U1 73.6(4) . . ?
C55 C54 C61 132.1(6) . . ?
C61 C54 U1 141.3(5) . . ?
C54 C55 U1 80.3(4) . . ?
C54 C55 C57 131.9(6) . . ?
C56 C55 U1 63.1(4) . . ?
C56 C55 C54 106.2(6) . . ?
C56 C55 C57 121.0(6) . . ?
C57 C55 U1 128.2(5) . . ?
U1 C56 H56 106.0 . . ?
C52 C56 U1 71.7(4) . . ?
C52 C56 C55 111.0(6) . . ?
C52 C56 H56 124.5 . . ?
C55 C56 U1 90.0(4) . . ?
C55 C56 H56 124.5 . . ?
C55 C57 C58 110.8(5) . . ?
C55 C57 C59 111.6(6) . . ?
C55 C57 C60 113.1(6) . . ?
C58 C57 C59 104.2(6) . . ?
C58 C57 C60 106.9(6) . . ?
C59 C57 C60 109.8(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C61 C63 111.0(6) . . ?
C62 C61 C54 118.8(7) . . ?
C62 C61 C63 105.0(7) . . ?
C62 C61 C64 109.1(7) . . ?
C64 C61 C54 105.6(7) . . ?
C64 C61 C63 106.9(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C52 C65 C68 108.8(6) . . ?
C66 C65 C52 111.0(6) . . ?
C66 C65 C68 109.4(6) . . ?
C67 C65 C52 110.1(6) . . ?
C67 C65 C66 109.1(6) . . ?
C67 C65 C68 108.5(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N3 U3 U4 34.82(13) . . ?
N3 U3 N4 69.68(19) . . ?
N3 U3 C103 153.1(2) . . ?
N3 U3 C104 130.3(2) . . ?
N3 U3 C105 108.9(2) . . ?
N3 U3 C106 111.8(2) . . ?
N3 U3 C107 138.8(2) . . ?
N3 U3 C120 78.06(19) . . ?
N3 U3 C121 101.57(19) . . ?
N3 U3 C122 122.4(2) . . ?
N3 U3 C123 109.3(2) . . ?
N3 U3 C124 80.8(2) . . ?
N4 U3 U4 34.86(14) . . ?
N4 U3 C103 101.32(19) . . ?
N4 U3 C104 77.72(19) . . ?
N4 U3 C105 80.2(2) . . ?
N4 U3 C106 108.8(2) . . ?
N4 U3 C107 121.9(2) . . ?
N4 U3 C120 131.0(2) . . ?
N4 U3 C121 153.9(2) . . ?
N4 U3 C122 139.61(18) . . ?
N4 U3 C123 112.28(19) . . ?
N4 U3 C124 109.4(2) . . ?
C103 U3 U4 131.36(13) . . ?
C103 U3 C121 96.44(18) . . ?
C104 U3 U4 105.16(12) . . ?
C104 U3 C103 26.33(17) . . ?
C104 U3 C121 122.51(18) . . ?
C105 U3 U4 95.08(13) . . ?
C105 U3 C103 44.33(19) . . ?
C105 U3 C104 27.04(17) . . ?
C105 U3 C107 46.4(2) . . ?
C105 U3 C120 146.64(17) . . ?
C105 U3 C121 125.48(18) . . ?
C105 U3 C122 122.1(2) . . ?
C105 U3 C124 168.6(2) . . ?
C106 U3 U4 114.68(15) . . ?
C106 U3 C103 45.56(19) . . ?
C106 U3 C104 46.37(18) . . ?
C106 U3 C105 29.52(18) . . ?
C106 U3 C107 28.9(2) . . ?
C106 U3 C120 117.17(19) . . ?
C106 U3 C121 97.24(19) . . ?
C106 U3 C122 101.5(2) . . ?
C106 U3 C124 141.8(2) . . ?
C107 U3 U4 141.00(15) . . ?
C107 U3 C103 26.47(17) . . ?
C107 U3 C104 44.60(19) . . ?
C107 U3 C120 106.78(19) . . ?
C107 U3 C121 81.27(19) . . ?
C120 U3 U4 106.04(13) . . ?
C120 U3 C103 122.55(19) . . ?
C120 U3 C104 148.79(18) . . ?
C120 U3 C121 26.35(17) . . ?
C121 U3 U4 132.19(12) . . ?
C122 U3 U4 142.56(15) . . ?
C122 U3 C103 81.3(2) . . ?
C122 U3 C104 106.77(19) . . ?
C122 U3 C107 76.4(2) . . ?
C122 U3 C120 44.73(19) . . ?
C122 U3 C121 26.51(17) . . ?
C123 U3 U4 115.91(15) . . ?
C123 U3 C103 97.6(2) . . ?
C123 U3 C104 117.5(2) . . ?
C123 U3 C105 141.9(2) . . ?
C123 U3 C106 129.4(2) . . ?
C123 U3 C107 101.9(2) . . ?
C123 U3 C120 46.54(18) . . ?
C123 U3 C121 45.85(17) . . ?
C123 U3 C122 29.30(19) . . ?
C123 U3 C124 29.4(2) . . ?
C124 U3 U4 96.29(14) . . ?
C124 U3 C103 125.7(2) . . ?
C124 U3 C104 146.9(2) . . ?
C124 U3 C107 122.3(2) . . ?
C124 U3 C120 27.31(16) . . ?
C124 U3 C121 44.57(18) . . ?
C124 U3 C122 46.6(2) . . ?
N3 U4 U3 34.52(14) . . ?
N3 U4 C69 109.2(2) . . ?
N3 U4 C70 121.99(18) . . ?
N3 U4 C71 101.46(18) . . ?
N3 U4 C72 77.66(18) . . ?
N3 U4 C73 80.14(19) . . ?
N3 U4 C86 154.41(19) . . ?
N3 U4 C87 131.29(18) . . ?
N3 U4 C88 109.7(2) . . ?
N3 U4 C89 112.3(2) . . ?
N3 U4 C90 139.5(2) . . ?
N4 U4 U3 34.82(13) . . ?
N4 U4 N3 69.33(19) . . ?
N4 U4 C69 114.5(2) . . ?
N4 U4 C70 141.3(2) . . ?
N4 U4 C71 155.66(19) . . ?
N4 U4 C72 132.17(19) . . ?
N4 U4 C73 110.9(2) . . ?
N4 U4 C86 101.57(18) . . ?
N4 U4 C87 77.60(18) . . ?
N4 U4 C88 79.49(19) . . ?
N4 U4 C89 108.01(19) . . ?
N4 U4 C90 121.87(19) . . ?
C69 U4 U3 116.53(15) . . ?
C69 U4 C70 28.7(2) . . ?
C69 U4 C71 45.6(2) . . ?
C69 U4 C72 46.71(19) . . ?
C69 U4 C73 29.86(18) . . ?
C69 U4 C86 96.39(18) . . ?
C69 U4 C87 116.82(18) . . ?
C69 U4 C88 141.12(19) . . ?
C69 U4 C90 100.6(2) . . ?
C70 U4 U3 142.43(13) . . ?
C70 U4 C71 26.46(18) . . ?
C70 U4 C72 44.75(18) . . ?
C70 U4 C86 80.49(17) . . ?
C70 U4 C87 106.27(18) . . ?
C71 U4 U3 132.12(12) . . ?
C72 U4 U3 105.84(13) . . ?
C72 U4 C71 26.49(17) . . ?
C72 U4 C86 121.73(17) . . ?
C72 U4 C87 148.12(18) . . ?
C73 U4 U3 96.10(14) . . ?
C73 U4 C70 46.63(19) . . ?
C73 U4 C71 44.8(2) . . ?
C73 U4 C72 27.49(19) . . ?
C73 U4 C86 125.00(18) . . ?
C73 U4 C87 146.64(18) . . ?
C73 U4 C88 168.1(2) . . ?
C73 U4 C90 121.5(2) . . ?
C86 U4 U3 132.39(12) . . ?
C86 U4 C71 95.47(17) . . ?
C87 U4 U3 106.02(13) . . ?
C87 U4 C71 121.69(17) . . ?
C87 U4 C86 26.53(17) . . ?
C88 U4 U3 95.76(14) . . ?
C88 U4 C70 121.59(19) . . ?
C88 U4 C71 124.63(19) . . ?
C88 U4 C72 145.8(2) . . ?
C88 U4 C86 44.75(19) . . ?
C88 U4 C87 27.23(18) . . ?
C88 U4 C90 46.6(2) . . ?
C89 U4 U3 115.06(14) . . ?
C89 U4 C69 128.4(2) . . ?
C89 U4 C70 101.00(19) . . ?
C89 U4 C71 96.33(19) . . ?
C89 U4 C72 116.22(19) . . ?
C89 U4 C73 141.1(2) . . ?
C89 U4 C86 46.16(19) . . ?
C89 U4 C87 46.73(19) . . ?
C89 U4 C88 29.66(19) . . ?
C89 U4 C90 29.25(19) . . ?
C90 U4 U3 141.90(14) . . ?
C90 U4 C70 75.65(19) . . ?
C90 U4 C71 80.16(18) . . ?
C90 U4 C72 105.77(19) . . ?
C90 U4 C86 26.69(18) . . ?
C90 U4 C87 44.83(19) . . ?
U3 N3 U4 110.7(2) . . ?
U3 N3 H3 124.7 . . ?
U4 N3 H3 124.7 . . ?
U3 N4 U4 110.3(2) . . ?
U3 N4 H4A 124.8 . . ?
U4 N4 H4A 124.8 . . ?
C70 C69 U4 82.2(4) . . ?
C70 C69 C73 105.9(6) . . ?
C70 C69 C82 126.2(6) . . ?
C73 C69 U4 78.3(4) . . ?
C73 C69 C82 127.4(6) . . ?
C82 C69 U4 112.6(4) . . ?
U4 C70 H70 109.3 . . ?
C69 C70 U4 69.1(4) . . ?
C69 C70 H70 124.2 . . ?
C69 C70 C71 111.6(6) . . ?
C71 C70 U4 89.2(4) . . ?
C71 C70 H70 124.2 . . ?
C70 C71 U4 64.4(4) . . ?
C70 C71 C72 105.9(6) . . ?
C70 C71 C78 118.6(6) . . ?
C72 C71 U4 73.6(3) . . ?
C72 C71 C78 132.0(6) . . ?
C78 C71 U4 141.2(5) . . ?
C71 C72 U4 79.9(3) . . ?
C71 C72 C74 132.1(6) . . ?
C73 C72 U4 64.1(3) . . ?
C73 C72 C71 106.7(6) . . ?
C73 C72 C74 120.0(6) . . ?
C74 C72 U4 128.7(4) . . ?
U4 C73 H73 107.1 . . ?
C69 C73 U4 71.8(4) . . ?
C69 C73 C72 109.7(6) . . ?
C69 C73 H73 125.2 . . ?
C72 C73 U4 88.4(4) . . ?
C72 C73 H73 125.2 . . ?
C75 C74 C72 109.6(6) . . ?
C75 C74 C76 110.7(6) . . ?
C76 C74 C72 113.1(6) . . ?
C77 C74 C72 110.3(6) . . ?
C77 C74 C75 105.7(6) . . ?
C77 C74 C76 107.1(6) . . ?
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 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C71 C78 C79 111.1(5) . . ?
C80 C78 C71 118.8(6) . . ?
C80 C78 C79 104.5(6) . . ?
C81 C78 C71 106.3(6) . . ?
C81 C78 C79 106.6(6) . . ?
C81 C78 C80 108.9(6) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C69 C82 C83 109.6(6) . . ?
C69 C82 C85 111.7(6) . . ?
C83 C82 C85 109.7(6) . . ?
C84 C82 C69 109.4(6) . . ?
C84 C82 C83 108.4(6) . . ?
C84 C82 C85 107.9(6) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 U4 74.7(3) . . ?
C87 C86 C99 131.4(6) . . ?
C90 C86 U4 64.4(3) . . ?
C90 C86 C87 106.0(6) . . ?
C90 C86 C99 119.4(6) . . ?
C99 C86 U4 139.5(4) . . ?
C86 C87 U4 78.8(3) . . ?
C86 C87 C95 132.3(6) . . ?
C88 C87 U4 64.7(3) . . ?
C88 C87 C86 106.7(6) . . ?
C88 C87 C95 119.9(6) . . ?
C95 C87 U4 128.8(4) . . ?
U4 C88 H88 108.9 . . ?
C87 C88 U4 88.1(4) . . ?
C87 C88 H88 124.7 . . ?
C89 C88 U4 70.4(3) . . ?
C89 C88 C87 110.6(6) . . ?
C89 C88 H88 124.7 . . ?
C88 C89 U4 80.0(4) . . ?
C88 C89 C91 126.7(6) . . ?
C90 C89 U4 81.8(4) . . ?
C90 C89 C88 105.3(6) . . ?
C90 C89 C91 126.1(6) . . ?
C91 C89 U4 117.2(4) . . ?
U4 C90 H90 109.5 . . ?
C86 C90 U4 89.0(4) . . ?
C86 C90 H90 124.4 . . ?
C89 C90 U4 69.0(4) . . ?
C89 C90 C86 111.3(6) . . ?
C89 C90 H90 124.4 . . ?
C89 C91 C92 111.9(6) . . ?
C89 C91 C93 108.6(5) . . ?
C89 C91 C94 109.7(6) . . ?
C92 C91 C93 109.1(6) . . ?
C92 C91 C94 108.3(6) . . ?
C93 C91 C94 109.3(6) . . ?
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 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C87 C95 C97 109.6(6) . . ?
C96 C95 C87 110.2(5) . . ?
C96 C95 C97 105.7(6) . . ?
C96 C95 C98 107.5(6) . . ?
C98 C95 C87 113.7(6) . . ?
C98 C95 C97 109.9(6) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C86 C99 C101 105.4(6) . . ?
C100 C99 C86 111.5(5) . . ?
C100 C99 C101 106.2(6) . . ?
C102 C99 C86 119.3(6) . . ?
C102 C99 C100 105.1(6) . . ?
C102 C99 C101 108.7(6) . . ?
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 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C99 C102 H10G 109.5 . . ?
C99 C102 H10H 109.5 . . ?
C99 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C104 C103 U3 74.7(4) . . ?
C104 C103 C116 131.4(6) . . ?
C107 C103 U3 64.6(4) . . ?
C107 C103 C104 106.5(6) . . ?
C107 C103 C116 118.1(6) . . ?
C116 C103 U3 141.3(5) . . ?
C103 C104 U3 79.0(4) . . ?
C103 C104 C112 131.9(6) . . ?
C105 C104 U3 64.3(4) . . ?
C105 C104 C103 106.3(5) . . ?
C105 C104 C112 121.0(6) . . ?
C112 C104 U3 127.8(4) . . ?
U3 C105 H105 107.4 . . ?
C104 C105 U3 88.7(4) . . ?
C104 C105 H105 124.7 . . ?
C106 C105 U3 71.5(4) . . ?
C106 C105 C104 110.6(6) . . ?
C106 C105 H105 124.7 . . ?
C105 C106 U3 79.0(4) . . ?
C105 C106 C108 127.8(6) . . ?
C107 C106 U3 81.7(4) . . ?
C107 C106 C105 105.4(6) . . ?
C107 C106 C108 125.8(6) . . ?
C108 C106 U3 114.5(4) . . ?
U3 C107 H107 109.1 . . ?
C103 C107 U3 88.9(4) . . ?
C103 C107 H107 124.5 . . ?
C106 C107 U3 69.4(4) . . ?
C106 C107 C103 110.9(6) . . ?
C106 C107 H107 124.5 . . ?
C106 C108 C111 108.2(6) . . ?
C109 C108 C106 110.3(6) . . ?
C109 C108 C110 110.0(6) . . ?
C109 C108 C111 109.7(6) . . ?
C110 C108 C106 110.5(6) . . ?
C110 C108 C111 108.1(7) . . ?
C108 C109 H10J 109.5 . . ?
C108 C109 H10K 109.5 . . ?
C108 C109 H10L 109.5 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C108 C110 H11D 109.5 . . ?
C108 C110 H11E 109.5 . . ?
C108 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C108 C111 H11G 109.5 . . ?
C108 C111 H11H 109.5 . . ?
C108 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C113 C112 C104 110.3(6) . . ?
C113 C112 C114 106.3(6) . . ?
C113 C112 C115 105.4(6) . . ?
C114 C112 C104 113.4(6) . . ?
C115 C112 C104 111.0(6) . . ?
C115 C112 C114 110.1(6) . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C112 C114 H11M 109.5 . . ?
C112 C114 H11N 109.5 . . ?
C112 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C112 C115 H11P 109.5 . . ?
C112 C115 H11Q 109.5 . . ?
C112 C115 H11R 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
C117 C116 C103 118.7(6) . . ?
C117 C116 C119 108.1(6) . . ?
C118 C116 C103 111.3(6) . . ?
C118 C116 C117 105.2(6) . . ?
C118 C116 C119 107.2(6) . . ?
C119 C116 C103 105.8(6) . . ?
C116 C117 H11S 109.5 . . ?
C116 C117 H11T 109.5 . . ?
C116 C117 H11U 109.5 . . ?
H11S C117 H11T 109.5 . . ?
H11S C117 H11U 109.5 . . ?
H11T C117 H11U 109.5 . . ?
C116 C118 H11V 109.5 . . ?
C116 C118 H11W 109.5 . . ?
C116 C118 H11X 109.5 . . ?
H11V C118 H11W 109.5 . . ?
H11V C118 H11X 109.5 . . ?
H11W C118 H11X 109.5 . . ?
C116 C119 H11Y 109.5 . . ?
C116 C119 H 109.5 . . ?
C116 C119 HA 109.5 . . ?
H11Y C119 H 109.5 . . ?
H11Y C119 HA 109.5 . . ?
H C119 HA 109.5 . . ?
C121 C120 U3 79.2(4) . . ?
C121 C120 C133 131.8(5) . . ?
C124 C120 U3 64.3(3) . . ?
C124 C120 C121 106.4(6) . . ?
C124 C120 C133 121.0(6) . . ?
C133 C120 U3 127.8(4) . . ?
C120 C121 U3 74.5(4) . . ?
C120 C121 C129 132.2(6) . . ?
C122 C121 U3 64.0(4) . . ?
C122 C121 C120 106.4(5) . . ?
C122 C121 C129 117.8(6) . . ?
C129 C121 U3 140.8(5) . . ?
U3 C122 H122 108.3 . . ?
C121 C122 U3 89.5(4) . . ?
C121 C122 H122 124.5 . . ?
C123 C122 U3 69.7(4) . . ?
C123 C122 C121 110.9(6) . . ?
C123 C122 H122 124.5 . . ?
C122 C123 U3 81.0(4) . . ?
C122 C123 C125 126.3(6) . . ?
C124 C123 U3 79.2(4) . . ?
C124 C123 C122 105.3(6) . . ?
C124 C123 C125 127.7(6) . . ?
C125 C123 U3 114.0(4) . . ?
U3 C124 H124 107.7 . . ?
C120 C124 U3 88.4(4) . . ?
C120 C124 H124 124.6 . . ?
C123 C124 U3 71.4(4) . . ?
C123 C124 C120 110.7(6) . . ?
C123 C124 H124 124.6 . . ?
C123 C125 C126 111.3(6) . . ?
C123 C125 C127 110.0(6) . . ?
C123 C125 C128 108.6(6) . . ?
C126 C125 C127 109.6(6) . . ?
C126 C125 C128 108.9(6) . . ?
C127 C125 C128 108.4(6) . . ?
C125 C126 H12D 109.5 . . ?
C125 C126 H12E 109.5 . . ?
C125 C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C125 C127 H12G 109.5 . . ?
C125 C127 H12H 109.5 . . ?
C125 C127 H12I 109.5 . . ?
H12G C127 H12H 109.5 . . ?
H12G C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C125 C128 H12J 109.5 . . ?
C125 C128 H12K 109.5 . . ?
C125 C128 H12L 109.5 . . ?
H12J C128 H12K 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
C130 C129 C121 111.7(6) . . ?
C130 C129 C132 107.4(6) . . ?
C131 C129 C121 118.4(6) . . ?
C131 C129 C130 105.0(6) . . ?
C131 C129 C132 108.7(6) . . ?
C132 C129 C121 105.2(6) . . ?
C129 C130 H13D 109.5 . . ?
C129 C130 H13E 109.5 . . ?
C129 C130 H13F 109.5 . . ?
H13D C130 H13E 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
C129 C131 H13G 109.5 . . ?
C129 C131 H13H 109.5 . . ?
C129 C131 H13I 109.5 . . ?
H13G C131 H13H 109.5 . . ?
H13G C131 H13I 109.5 . . ?
H13H C131 H13I 109.5 . . ?
C129 C132 H13J 109.5 . . ?
C129 C132 H13K 109.5 . . ?
C129 C132 H13L 109.5 . . ?
H13J C132 H13K 109.5 . . ?
H13J C132 H13L 109.5 . . ?
H13K C132 H13L 109.5 . . ?
C134 C133 C120 113.3(6) . . ?
C134 C133 C135 111.1(5) . . ?
C134 C133 C136 106.8(6) . . ?
C135 C133 C120 109.7(6) . . ?
C136 C133 C120 110.1(5) . . ?
C136 C133 C135 105.6(6) . . ?
C133 C134 H13M 109.5 . . ?
C133 C134 H13N 109.5 . . ?
C133 C134 H13O 109.5 . . ?
H13M C134 H13N 109.5 . . ?
H13M C134 H13O 109.5 . . ?
H13N C134 H13O 109.5 . . ?
C133 C135 H13P 109.5 . . ?
C133 C135 H13Q 109.5 . . ?
C133 C135 H13R 109.5 . . ?
H13P C135 H13Q 109.5 . . ?
H13P C135 H13R 109.5 . . ?
H13Q C135 H13R 109.5 . . ?
C133 C136 H13S 109.5 . . ?
C133 C136 H13T 109.5 . . ?
C133 C136 H13U 109.5 . . ?
H13S C136 H13T 109.5 . . ?
H13S C136 H13U 109.5 . . ?
H13T C136 H13U 109.5 . . ?
H13V C137 H13W 107.5 . . ?
C138 C137 H13V 108.4 . . ?
C138 C137 H13W 108.4 . . ?
C140 C137 H13V 108.4 . . ?
C140 C137 H13W 108.4 . . ?
C140 C137 C138 115.5(11) . . ?
C137 C138 H13X 106.9 . . ?
C137 C138 H13Y 106.9 . . ?
H13X C138 H13Y 106.7 . . ?
C139 C138 C137 121.7(12) . . ?
C139 C138 H13X 106.9 . . ?
C139 C138 H13Y 106.9 . . ?
C138 C139 H13Z 109.5 . . ?
C138 C139 HB 109.5 . . ?
C138 C139 HC 109.5 . . ?
H13Z C139 HB 109.5 . . ?
H13Z C139 HC 109.5 . . ?
HB C139 HC 109.5 . . ?
C137 C140 H14A 108.2 . . ?
C137 C140 H14B 108.2 . . ?
C137 C140 C141 116.6(12) . . ?
H14A C140 H14B 107.3 . . ?
C141 C140 H14A 108.2 . . ?
C141 C140 H14B 108.2 . . ?
C140 C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
C140 C141 H14E 109.5 . . ?
H14C C141 H14D 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14F C142 H14G 105.8 . . ?
C143 C142 H14F 104.9 . . ?
C143 C142 H14G 104.9 . . ?
C143 C142 C144 129.4(17) . . ?
C144 C142 H14F 104.9 . . ?
C144 C142 H14G 104.9 . . ?
C142 C143 H14H 109.5 . . ?
C142 C143 H14I 109.5 . . ?
C142 C143 H14J 109.5 . . ?
H14H C143 H14I 109.5 . . ?
H14H C143 H14J 109.5 . . ?
H14I C143 H14J 109.5 . . ?
C142 C144 H14K 111.6 . . ?
C142 C144 H14L 111.6 . . ?
H14K C144 H14L 109.4 . . ?
C145 C144 C142 100.6(15) . . ?
C145 C144 H14K 111.6 . . ?
C145 C144 H14L 111.6 . . ?
C144 C145 H14M 111.9 . . ?
C144 C145 H14N 111.9 . . ?
C144 C145 C146 99.4(15) . . ?
H14M C145 H14N 109.6 . . ?
C146 C145 H14M 111.9 . . ?
C146 C145 H14N 111.9 . . ?
C145 C146 H14O 109.5 . . ?
C145 C146 H14P 109.5 . . ?
C145 C146 H14Q 109.5 . . ?
H14O C146 H14P 109.5 . . ?
H14O C146 H14Q 109.5 . . ?
H14P C146 H14Q 109.5 . . ?
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 3.6201(4) . ?
U1 N1 2.214(6) . ?
U1 N2 2.199(6) . ?
U1 C35 3.108(7) . ?
U1 C36 3.175(7) . ?
U1 C37 2.861(7) . ?
U1 C38 2.706(7) . ?
U1 C39 2.799(7) . ?
U1 C52 2.712(7) . ?
U1 C53 2.886(7) . ?
U1 C54 3.229(7) . ?
U1 C55 3.143(7) . ?
U1 C56 2.802(7) . ?
U2 N1 2.188(6) . ?
U2 N2 2.194(5) . ?
U2 C1 2.801(6) . ?
U2 C2 3.116(6) . ?
U2 C3 3.180(7) . ?
U2 C4 2.875(7) . ?
U2 C5 2.700(7) . ?
U2 C18 2.779(7) . ?
U2 C19 3.089(6) . ?
U2 C20 3.165(7) . ?
U2 C21 2.870(7) . ?
U2 C22 2.710(7) . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
C1 H1A 0.9500 . ?
C1 C2 1.423(10) . ?
C1 C5 1.394(9) . ?
C2 C3 1.443(10) . ?
C2 C14 1.537(10) . ?
C3 C4 1.433(10) . ?
C3 C10 1.560(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(10) . ?
C5 C6 1.529(10) . ?
C6 C7 1.520(11) . ?
C6 C8 1.533(10) . ?
C6 C9 1.544(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.551(12) . ?
C10 C12 1.547(13) . ?
C10 C13 1.539(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 C15 1.536(10) . ?
C14 C16 1.544(11) . ?
C14 C17 1.527(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.416(10) . ?
C18 C22 1.394(10) . ?
C19 C20 1.426(10) . ?
C19 C31 1.558(10) . ?
C20 C21 1.421(10) . ?
C20 C27 1.565(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(11) . ?
C22 C23 1.517(10) . ?
C23 C24 1.536(10) . ?
C23 C25 1.532(11) . ?
C23 C26 1.516(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.533(11) . ?
C27 C29 1.546(12) . ?
C27 C30 1.555(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.522(11) . ?
C31 C33 1.532(10) . ?
C31 C34 1.541(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.430(9) . ?
C35 C39 1.431(8) . ?
C35 C48 1.547(9) . ?
C36 C37 1.421(9) . ?
C36 C44 1.542(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(10) . ?
C38 C39 1.388(10) . ?
C38 C40 1.538(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.528(11) . ?
C40 C42 1.527(11) . ?
C40 C43 1.527(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.540(11) . ?
C44 C46 1.542(11) . ?
C44 C47 1.526(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.548(10) . ?
C48 C50 1.544(10) . ?
C48 C51 1.538(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.408(9) . ?
C52 C56 1.404(9) . ?
C52 C65 1.526(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(9) . ?
C54 C55 1.442(10) . ?
C54 C61 1.549(10) . ?
C55 C56 1.421(9) . ?
C55 C57 1.527(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.534(10) . ?
C57 C59 1.541(10) . ?
C57 C60 1.546(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.525(10) . ?
C61 C63 1.553(11) . ?
C61 C64 1.537(12) . ?
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 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.524(10) . ?
C65 C67 1.521(10) . ?
C65 C68 1.527(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
U3 U4 3.6161(3) . ?
U3 N3 2.190(5) . ?
U3 N4 2.202(5) . ?
U3 C103 3.174(7) . ?
U3 C104 3.118(7) . ?
U3 C105 2.809(6) . ?
U3 C106 2.714(7) . ?
U3 C107 2.868(7) . ?
U3 C120 3.117(7) . ?
U3 C121 3.177(6) . ?
U3 C122 2.855(7) . ?
U3 C123 2.711(7) . ?
U3 C124 2.810(6) . ?
U4 N3 2.207(5) . ?
U4 N4 2.204(5) . ?
U4 C69 2.714(7) . ?
U4 C70 2.878(7) . ?
U4 C71 3.192(6) . ?
U4 C72 3.109(6) . ?
U4 C73 2.797(6) . ?
U4 C86 3.169(6) . ?
U4 C87 3.116(6) . ?
U4 C88 2.818(6) . ?
U4 C89 2.695(6) . ?
U4 C90 2.857(6) . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
C69 C70 1.394(10) . ?
C69 C73 1.422(9) . ?
C69 C82 1.519(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.423(9) . ?
C71 C72 1.446(9) . ?
C71 C78 1.547(9) . ?
C72 C73 1.436(10) . ?
C72 C74 1.553(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.531(9) . ?
C74 C76 1.540(10) . ?
C74 C77 1.530(10) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.564(10) . ?
C78 C80 1.546(10) . ?
C78 C81 1.536(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.530(9) . ?
C82 C84 1.518(10) . ?
C82 C85 1.535(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.443(9) . ?
C86 C90 1.424(9) . ?
C86 C99 1.544(9) . ?
C87 C88 1.426(9) . ?
C87 C95 1.546(9) . ?
C88 H88 0.9500 . ?
C88 C89 1.416(9) . ?
C89 C90 1.411(9) . ?
C89 C91 1.507(9) . ?
C90 H90 0.9500 . ?
C91 C92 1.509(9) . ?
C91 C93 1.531(9) . ?
C91 C94 1.549(9) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.528(10) . ?
C95 C97 1.555(9) . ?
C95 C98 1.539(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.539(9) . ?
C99 C101 1.546(10) . ?
C99 C102 1.532(10) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 C104 1.434(9) . ?
C103 C107 1.415(9) . ?
C103 C116 1.551(10) . ?
C104 C105 1.418(9) . ?
C104 C112 1.551(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.410(9) . ?
C106 C107 1.399(10) . ?
C106 C108 1.535(9) . ?
C107 H107 0.9500 . ?
C108 C109 1.509(10) . ?
C108 C110 1.521(10) . ?
C108 C111 1.542(10) . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 C113 1.528(10) . ?
C112 C114 1.547(9) . ?
C112 C115 1.545(10) . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 0.9800 . ?
C116 C117 1.536(10) . ?
C116 C118 1.534(10) . ?
C116 C119 1.539(11) . ?
C117 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
C117 H11U 0.9800 . ?
C118 H11V 0.9800 . ?
C118 H11W 0.9800 . ?
C118 H11X 0.9800 . ?
C119 H11Y 0.9800 . ?
C119 H 0.9800 . ?
C119 HA 0.9800 . ?
C120 C121 1.436(9) . ?
C120 C124 1.431(8) . ?
C120 C133 1.553(9) . ?
C121 C122 1.418(9) . ?
C121 C129 1.562(9) . ?
C122 H122 0.9500 . ?
C122 C123 1.415(9) . ?
C123 C124 1.405(9) . ?
C123 C125 1.511(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.527(10) . ?
C125 C127 1.531(10) . ?
C125 C128 1.534(10) . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C127 H12G 0.9800 . ?
C127 H12H 0.9800 . ?
C127 H12I 0.9800 . ?
C128 H12J 0.9800 . ?
C128 H12K 0.9800 . ?
C128 H12L 0.9800 . ?
C129 C130 1.535(10) . ?
C129 C131 1.530(9) . ?
C129 C132 1.552(11) . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C131 H13I 0.9800 . ?
C132 H13J 0.9800 . ?
C132 H13K 0.9800 . ?
C132 H13L 0.9800 . ?
C133 C134 1.530(9) . ?
C133 C135 1.547(10) . ?
C133 C136 1.533(9) . ?
C134 H13M 0.9800 . ?
C134 H13N 0.9800 . ?
C134 H13O 0.9800 . ?
C135 H13P 0.9800 . ?
C135 H13Q 0.9800 . ?
C135 H13R 0.9800 . ?
C136 H13S 0.9800 . ?
C136 H13T 0.9800 . ?
C136 H13U 0.9800 . ?
C137 H13V 0.9900 . ?
C137 H13W 0.9900 . ?
C137 C138 1.490(11) . ?
C137 C140 1.419(11) . ?
C138 H13X 0.9900 . ?
C138 H13Y 0.9900 . ?
C138 C139 1.489(11) . ?
C139 H13Z 0.9800 . ?
C139 HB 0.9800 . ?
C139 HC 0.9800 . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C140 C141 1.507(11) . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C142 H14F 0.9900 . ?
C142 H14G 0.9900 . ?
C142 C143 1.433(12) . ?
C142 C144 1.536(13) . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C143 H14J 0.9800 . ?
C144 H14K 0.9900 . ?
C144 H14L 0.9900 . ?
C144 C145 1.397(13) . ?
C145 H14M 0.9900 . ?
C145 H14N 0.9900 . ?
C145 C146 1.536(13) . ?
C146 H14O 0.9800 . ?
C146 H14P 0.9800 . ?
C146 H14Q 0.9800 . ?
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 C35 C36 C37 56.8(5) . . . . ?
U1 C35 C36 C44 -144.9(8) . . . . ?
U1 C35 C39 C38 -70.0(5) . . . . ?
U1 C35 C48 C49 175.3(4) . . . . ?
U1 C35 C48 C50 51.3(8) . . . . ?
U1 C35 C48 C51 -68.9(7) . . . . ?
U1 C36 C37 C38 67.6(5) . . . . ?
U1 C36 C44 C45 41.6(9) . . . . ?
U1 C36 C44 C46 157.4(5) . . . . ?
U1 C36 C44 C47 -80.9(9) . . . . ?
U1 C37 C38 C39 76.0(5) . . . . ?
U1 C37 C38 C40 -112.6(7) . . . . ?
U1 C38 C39 C35 81.5(5) . . . . ?
U1 C38 C40 C41 -27.1(8) . . . . ?
U1 C38 C40 C42 93.3(6) . . . . ?
U1 C38 C40 C43 -147.4(6) . . . . ?
U1 C52 C53 C54 -82.1(6) . . . . ?
U1 C52 C56 C55 82.8(5) . . . . ?
U1 C52 C65 C66 -31.6(7) . . . . ?
U1 C52 C65 C67 89.3(6) . . . . ?
U1 C52 C65 C68 -152.0(5) . . . . ?
U1 C53 C54 C55 -61.8(5) . . . . ?
U1 C53 C54 C61 136.2(6) . . . . ?
U1 C54 C55 C56 -58.1(5) . . . . ?
U1 C54 C55 C57 133.5(8) . . . . ?
U1 C54 C61 C62 -80.4(9) . . . . ?
U1 C54 C61 C63 41.4(11) . . . . ?
U1 C54 C61 C64 156.9(6) . . . . ?
U1 C55 C56 C52 -70.4(5) . . . . ?
U1 C55 C57 C58 -68.2(8) . . . . ?
U1 C55 C57 C59 176.2(4) . . . . ?
U1 C55 C57 C60 51.8(8) . . . . ?
U2 C1 C2 C3 69.1(5) . . . . ?
U2 C1 C2 C14 -121.3(6) . . . . ?
U2 C1 C5 C4 -78.4(5) . . . . ?
U2 C1 C5 C6 114.8(7) . . . . ?
U2 C2 C3 C4 56.4(5) . . . . ?
U2 C2 C3 C10 -145.8(9) . . . . ?
U2 C2 C14 C15 177.5(5) . . . . ?
U2 C2 C14 C16 52.5(9) . . . . ?
U2 C2 C14 C17 -67.8(8) . . . . ?
U2 C3 C4 C5 66.7(5) . . . . ?
U2 C3 C10 C11 43.5(12) . . . . ?
U2 C3 C10 C12 159.0(7) . . . . ?
U2 C3 C10 C13 -80.3(10) . . . . ?
U2 C4 C5 C1 76.3(5) . . . . ?
U2 C4 C5 C6 -116.1(6) . . . . ?
U2 C5 C6 C7 87.2(6) . . . . ?
U2 C5 C6 C8 -152.8(5) . . . . ?
U2 C5 C6 C9 -33.6(8) . . . . ?
U2 C18 C19 C20 69.8(5) . . . . ?
U2 C18 C19 C31 -120.1(6) . . . . ?
U2 C18 C22 C21 -78.0(5) . . . . ?
U2 C18 C22 C23 114.1(7) . . . . ?
U2 C19 C20 C21 57.0(5) . . . . ?
U2 C19 C20 C27 -146.9(9) . . . . ?
U2 C19 C31 C32 -67.2(8) . . . . ?
U2 C19 C31 C33 177.3(5) . . . . ?
U2 C19 C31 C34 52.1(9) . . . . ?
U2 C20 C21 C22 67.1(5) . . . . ?
U2 C20 C27 C28 -83.8(10) . . . . ?
U2 C20 C27 C29 155.8(7) . . . . ?
U2 C20 C27 C30 39.2(11) . . . . ?
U2 C21 C22 C18 75.1(5) . . . . ?
U2 C21 C22 C23 -116.5(7) . . . . ?
U2 C22 C23 C24 -30.3(8) . . . . ?
U2 C22 C23 C25 -148.4(6) . . . . ?
U2 C22 C23 C26 91.8(7) . . . . ?
C1 C2 C3 U2 -58.7(4) . . . . ?
C1 C2 C3 C4 -2.3(8) . . . . ?
C1 C2 C3 C10 155.5(8) . . . . ?
C1 C2 C14 C15 -102.9(8) . . . . ?
C1 C2 C14 C16 132.2(7) . . . . ?
C1 C2 C14 C17 11.9(9) . . . . ?
C1 C5 C6 C7 -9.6(10) . . . . ?
C1 C5 C6 C8 110.3(8) . . . . ?
C1 C5 C6 C9 -130.5(7) . . . . ?
C2 C1 C5 U2 81.3(5) . . . . ?
C2 C1 C5 C4 2.9(8) . . . . ?
C2 C1 C5 C6 -163.9(6) . . . . ?
C2 C3 C4 U2 -62.6(5) . . . . ?
C2 C3 C4 C5 4.1(8) . . . . ?
C2 C3 C10 C11 163.9(8) . . . . ?
C2 C3 C10 C12 -80.6(11) . . . . ?
C2 C3 C10 C13 40.1(13) . . . . ?
C3 C2 C14 C15 63.5(10) . . . . ?
C3 C2 C14 C16 -61.4(10) . . . . ?
C3 C2 C14 C17 178.3(7) . . . . ?
C3 C4 C5 U2 -80.7(5) . . . . ?
C3 C4 C5 C1 -4.4(8) . . . . ?
C3 C4 C5 C6 163.2(6) . . . . ?
C4 C3 C10 C11 -40.3(11) . . . . ?
C4 C3 C10 C12 75.2(9) . . . . ?
C4 C3 C10 C13 -164.1(8) . . . . ?
C4 C5 C6 C7 -174.5(6) . . . . ?
C4 C5 C6 C8 -54.5(9) . . . . ?
C4 C5 C6 C9 64.7(9) . . . . ?
C5 C1 C2 U2 -69.5(5) . . . . ?
C5 C1 C2 C3 -0.4(8) . . . . ?
C5 C1 C2 C14 169.2(6) . . . . ?
C10 C3 C4 U2 136.3(6) . . . . ?
C10 C3 C4 C5 -157.0(7) . . . . ?
C14 C2 C3 U2 133.4(8) . . . . ?
C14 C2 C3 C4 -170.1(7) . . . . ?
C14 C2 C3 C10 -12.3(14) . . . . ?
C18 C19 C20 U2 -59.0(4) . . . . ?
C18 C19 C20 C21 -2.1(8) . . . . ?
C18 C19 C20 C27 154.1(8) . . . . ?
C18 C19 C31 C32 12.4(10) . . . . ?
C18 C19 C31 C33 -103.1(8) . . . . ?
C18 C19 C31 C34 131.7(7) . . . . ?
C18 C22 C23 C24 -125.7(8) . . . . ?
C18 C22 C23 C25 116.2(9) . . . . ?
C18 C22 C23 C26 -3.6(11) . . . . ?
C19 C18 C22 U2 81.5(5) . . . . ?
C19 C18 C22 C21 3.5(8) . . . . ?
C19 C18 C22 C23 -164.4(7) . . . . ?
C19 C20 C21 U2 -62.7(5) . . . . ?
C19 C20 C21 C22 4.4(8) . . . . ?
C19 C20 C27 C28 39.7(13) . . . . ?
C19 C20 C27 C29 -80.6(11) . . . . ?
C19 C20 C27 C30 162.7(9) . . . . ?
C20 C19 C31 C32 179.6(8) . . . . ?
C20 C19 C31 C33 64.1(11) . . . . ?
C20 C19 C31 C34 -61.1(11) . . . . ?
C20 C21 C22 U2 -80.0(5) . . . . ?
C20 C21 C22 C18 -4.9(8) . . . . ?
C20 C21 C22 C23 163.5(7) . . . . ?
C21 C20 C27 C28 -166.0(7) . . . . ?
C21 C20 C27 C29 73.7(9) . . . . ?
C21 C20 C27 C30 -43.0(10) . . . . ?
C21 C22 C23 C24 68.6(9) . . . . ?
C21 C22 C23 C25 -49.5(10) . . . . ?
C21 C22 C23 C26 -169.3(7) . . . . ?
C22 C18 C19 U2 -70.7(5) . . . . ?
C22 C18 C19 C20 -0.9(8) . . . . ?
C22 C18 C19 C31 169.2(6) . . . . ?
C27 C20 C21 U2 136.5(6) . . . . ?
C27 C20 C21 C22 -156.4(7) . . . . ?
C31 C19 C20 U2 132.4(8) . . . . ?
C31 C19 C20 C21 -170.6(7) . . . . ?
C31 C19 C20 C27 -14.5(15) . . . . ?
C35 C36 C37 U1 -63.4(5) . . . . ?
C35 C36 C37 C38 4.2(8) . . . . ?
C35 C36 C44 C45 162.4(7) . . . . ?
C35 C36 C44 C46 -81.9(9) . . . . ?
C35 C36 C44 C47 39.9(11) . . . . ?
C36 C35 C39 U1 68.9(5) . . . . ?
C36 C35 C39 C38 -1.1(8) . . . . ?
C36 C35 C48 C49 64.0(9) . . . . ?
C36 C35 C48 C50 -60.0(10) . . . . ?
C36 C35 C48 C51 179.8(7) . . . . ?
C36 C37 C38 U1 -80.8(5) . . . . ?
C36 C37 C38 C39 -4.9(8) . . . . ?
C36 C37 C38 C40 166.6(7) . . . . ?
C37 C36 C44 C45 -41.6(9) . . . . ?
C37 C36 C44 C46 74.2(8) . . . . ?
C37 C36 C44 C47 -164.1(7) . . . . ?
C37 C38 C39 U1 -77.9(5) . . . . ?
C37 C38 C39 C35 3.6(8) . . . . ?
C37 C38 C40 C41 69.2(9) . . . . ?
C37 C38 C40 C42 -170.4(7) . . . . ?
C37 C38 C40 C43 -51.1(10) . . . . ?
C39 C35 C36 U1 -58.6(5) . . . . ?
C39 C35 C36 C37 -1.8(8) . . . . ?
C39 C35 C36 C44 156.5(7) . . . . ?
C39 C35 C48 C49 -105.0(7) . . . . ?
C39 C35 C48 C50 130.9(7) . . . . ?
C39 C35 C48 C51 10.7(9) . . . . ?
C39 C38 C40 C41 -121.2(8) . . . . ?
C39 C38 C40 C42 -0.8(11) . . . . ?
C39 C38 C40 C43 118.5(9) . . . . ?
C40 C38 C39 U1 111.0(7) . . . . ?
C40 C38 C39 C35 -167.5(7) . . . . ?
C44 C36 C37 U1 134.7(6) . . . . ?
C44 C36 C37 C38 -157.7(6) . . . . ?
C48 C35 C36 U1 131.2(7) . . . . ?
C48 C35 C36 C37 -172.0(7) . . . . ?
C48 C35 C36 C44 -13.7(13) . . . . ?
C48 C35 C39 U1 -119.7(6) . . . . ?
C48 C35 C39 C38 170.3(6) . . . . ?
C52 C53 C54 U1 67.3(5) . . . . ?
C52 C53 C54 C55 5.6(9) . . . . ?
C52 C53 C54 C61 -156.5(7) . . . . ?
C53 C52 C56 U1 -79.0(5) . . . . ?
C53 C52 C56 C55 3.8(8) . . . . ?
C53 C52 C65 C66 65.7(9) . . . . ?
C53 C52 C65 C67 -173.5(7) . . . . ?
C53 C52 C65 C68 -54.7(10) . . . . ?
C53 C54 C55 U1 55.2(5) . . . . ?
C53 C54 C55 C56 -3.0(8) . . . . ?
C53 C54 C55 C57 -171.3(7) . . . . ?
C53 C54 C61 C62 -162.6(7) . . . . ?
C53 C54 C61 C63 -40.7(10) . . . . ?
C53 C54 C61 C64 74.8(9) . . . . ?
C54 C55 C56 U1 69.9(5) . . . . ?
C54 C55 C56 C52 -0.5(8) . . . . ?
C54 C55 C57 C58 177.2(7) . . . . ?
C54 C55 C57 C59 61.6(10) . . . . ?
C54 C55 C57 C60 -62.8(10) . . . . ?
C55 C54 C61 C62 41.0(12) . . . . ?
C55 C54 C61 C63 162.8(8) . . . . ?
C55 C54 C61 C64 -81.7(10) . . . . ?
C56 C52 C53 U1 76.3(5) . . . . ?
C56 C52 C53 C54 -5.8(8) . . . . ?
C56 C52 C65 C66 -124.4(8) . . . . ?
C56 C52 C65 C67 -3.6(10) . . . . ?
C56 C52 C65 C68 115.2(8) . . . . ?
C56 C55 C57 C58 10.2(10) . . . . ?
C56 C55 C57 C59 -105.4(8) . . . . ?
C56 C55 C57 C60 130.2(7) . . . . ?
C57 C55 C56 U1 -120.2(6) . . . . ?
C57 C55 C56 C52 169.4(6) . . . . ?
C61 C54 C55 U1 -146.2(8) . . . . ?
C61 C54 C55 C56 155.7(8) . . . . ?
C61 C54 C55 C57 -12.7(14) . . . . ?
C65 C52 C53 U1 -111.9(7) . . . . ?
C65 C52 C53 C54 166.0(7) . . . . ?
C65 C52 C56 U1 109.3(7) . . . . ?
C65 C52 C56 C55 -167.9(7) . . . . ?
U3 C103 C104 C105 58.8(4) . . . . ?
U3 C103 C104 C112 -131.6(8) . . . . ?
U3 C103 C107 C106 -67.4(5) . . . . ?
U3 C103 C116 C117 80.3(9) . . . . ?
U3 C103 C116 C118 -42.0(10) . . . . ?
U3 C103 C116 C119 -158.1(5) . . . . ?
U3 C104 C105 C106 69.6(5) . . . . ?
U3 C104 C112 C113 68.0(7) . . . . ?
U3 C104 C112 C114 -51.1(8) . . . . ?
U3 C104 C112 C115 -175.7(4) . . . . ?
U3 C105 C106 C107 78.1(5) . . . . ?
U3 C105 C106 C108 -112.5(7) . . . . ?
U3 C106 C107 C103 80.5(5) . . . . ?
U3 C106 C108 C109 32.1(7) . . . . ?
U3 C106 C108 C110 -89.8(6) . . . . ?
U3 C106 C108 C111 152.1(5) . . . . ?
U3 C120 C121 C122 -56.2(5) . . . . ?
U3 C120 C121 C129 146.5(8) . . . . ?
U3 C120 C124 C123 69.4(5) . . . . ?
U3 C120 C133 C134 -50.8(7) . . . . ?
U3 C120 C133 C135 -175.6(4) . . . . ?
U3 C120 C133 C136 68.6(7) . . . . ?
U3 C121 C122 C123 -68.0(5) . . . . ?
U3 C121 C129 C130 -40.2(10) . . . . ?
U3 C121 C129 C131 82.0(9) . . . . ?
U3 C121 C129 C132 -156.4(5) . . . . ?
U3 C122 C123 C124 -76.1(5) . . . . ?
U3 C122 C123 C125 113.2(7) . . . . ?
U3 C123 C124 C120 -80.9(5) . . . . ?
U3 C123 C125 C126 -90.2(6) . . . . ?
U3 C123 C125 C127 31.5(7) . . . . ?
U3 C123 C125 C128 149.9(5) . . . . ?
U4 C69 C70 C71 80.3(5) . . . . ?
U4 C69 C73 C72 -81.5(5) . . . . ?
U4 C69 C82 C83 26.9(7) . . . . ?
U4 C69 C82 C84 145.7(5) . . . . ?
U4 C69 C82 C85 -94.8(5) . . . . ?
U4 C70 C71 C72 62.4(5) . . . . ?
U4 C70 C71 C78 -136.3(6) . . . . ?
U4 C71 C72 C73 58.9(4) . . . . ?
U4 C71 C72 C74 -134.1(8) . . . . ?
U4 C71 C78 C79 -39.8(10) . . . . ?
U4 C71 C78 C80 81.5(9) . . . . ?
U4 C71 C78 C81 -155.4(6) . . . . ?
U4 C72 C73 C69 70.0(4) . . . . ?
U4 C72 C74 C75 -178.1(5) . . . . ?
U4 C72 C74 C76 -54.0(8) . . . . ?
U4 C72 C74 C77 65.9(8) . . . . ?
U4 C86 C87 C88 59.0(4) . . . . ?
U4 C86 C87 C95 -133.2(7) . . . . ?
U4 C86 C90 C89 -66.9(5) . . . . ?
U4 C86 C99 C100 -45.1(10) . . . . ?
U4 C86 C99 C101 -159.9(6) . . . . ?
U4 C86 C99 C102 77.7(8) . . . . ?
U4 C87 C88 C89 68.2(4) . . . . ?
U4 C87 C95 C96 68.8(7) . . . . ?
U4 C87 C95 C97 -175.2(4) . . . . ?
U4 C87 C95 C98 -51.9(8) . . . . ?
U4 C88 C89 C90 78.5(4) . . . . ?
U4 C88 C89 C91 -116.6(6) . . . . ?
U4 C89 C90 C86 80.2(5) . . . . ?
U4 C89 C91 C92 -85.7(6) . . . . ?
U4 C89 C91 C93 153.9(4) . . . . ?
U4 C89 C91 C94 34.5(7) . . . . ?
C69 C70 C71 U4 -67.1(5) . . . . ?
C69 C70 C71 C72 -4.7(8) . . . . ?
C69 C70 C71 C78 156.6(6) . . . . ?
C70 C69 C73 U4 78.3(5) . . . . ?
C70 C69 C73 C72 -3.2(7) . . . . ?
C70 C69 C82 C83 -70.1(9) . . . . ?
C70 C69 C82 C84 48.7(9) . . . . ?
C70 C69 C82 C85 168.1(6) . . . . ?
C70 C71 C72 U4 -56.4(4) . . . . ?
C70 C71 C72 C73 2.5(7) . . . . ?
C70 C71 C72 C74 169.5(7) . . . . ?
C70 C71 C78 C79 44.0(9) . . . . ?
C70 C71 C78 C80 165.2(6) . . . . ?
C70 C71 C78 C81 -71.6(8) . . . . ?
C71 C72 C73 U4 -69.6(5) . . . . ?
C71 C72 C73 C69 0.4(7) . . . . ?
C71 C72 C74 C75 -63.0(10) . . . . ?
C71 C72 C74 C76 61.0(10) . . . . ?
C71 C72 C74 C77 -179.1(7) . . . . ?
C72 C71 C78 C79 -160.6(8) . . . . ?
C72 C71 C78 C80 -39.3(11) . . . . ?
C72 C71 C78 C81 83.8(9) . . . . ?
C73 C69 C70 U4 -75.4(5) . . . . ?
C73 C69 C70 C71 4.9(8) . . . . ?
C73 C69 C82 C83 119.4(7) . . . . ?
C73 C69 C82 C84 -121.9(7) . . . . ?
C73 C69 C82 C85 -2.4(10) . . . . ?
C73 C72 C74 C75 102.6(7) . . . . ?
C73 C72 C74 C76 -133.4(7) . . . . ?
C73 C72 C74 C77 -13.4(9) . . . . ?
C74 C72 C73 U4 121.5(5) . . . . ?
C74 C72 C73 C69 -168.5(6) . . . . ?
C78 C71 C72 U4 145.9(8) . . . . ?
C78 C71 C72 C73 -155.2(7) . . . . ?
C78 C71 C72 C74 11.8(13) . . . . ?
C82 C69 C70 U4 112.3(6) . . . . ?
C82 C69 C70 C71 -167.3(6) . . . . ?
C82 C69 C73 U4 -109.6(7) . . . . ?
C82 C69 C73 C72 168.9(6) . . . . ?
C86 C87 C88 U4 -68.5(5) . . . . ?
C86 C87 C88 C89 -0.4(7) . . . . ?
C86 C87 C95 C96 -177.8(7) . . . . ?
C86 C87 C95 C97 -61.9(10) . . . . ?
C86 C87 C95 C98 61.4(10) . . . . ?
C87 C86 C90 U4 63.7(5) . . . . ?
C87 C86 C90 C89 -3.2(7) . . . . ?
C87 C86 C99 C100 -164.4(7) . . . . ?
C87 C86 C99 C101 80.9(9) . . . . ?
C87 C86 C99 C102 -41.6(11) . . . . ?
C87 C88 C89 U4 -80.1(5) . . . . ?
C87 C88 C89 C90 -1.6(7) . . . . ?
C87 C88 C89 C91 163.3(6) . . . . ?
C88 C87 C95 C96 -11.4(9) . . . . ?
C88 C87 C95 C97 104.6(7) . . . . ?
C88 C87 C95 C98 -132.1(7) . . . . ?
C88 C89 C90 U4 -77.2(4) . . . . ?
C88 C89 C90 C86 3.0(7) . . . . ?
C88 C89 C91 C92 12.3(9) . . . . ?
C88 C89 C91 C93 -108.1(7) . . . . ?
C88 C89 C91 C94 132.5(7) . . . . ?
C90 C86 C87 U4 -56.9(4) . . . . ?
C90 C86 C87 C88 2.1(7) . . . . ?
C90 C86 C87 C95 169.9(7) . . . . ?
C90 C86 C99 C100 38.8(9) . . . . ?
C90 C86 C99 C101 -75.9(7) . . . . ?
C90 C86 C99 C102 161.6(6) . . . . ?
C90 C89 C91 C92 174.2(6) . . . . ?
C90 C89 C91 C93 53.8(8) . . . . ?
C90 C89 C91 C94 -65.7(8) . . . . ?
C91 C89 C90 U4 117.8(6) . . . . ?
C91 C89 C90 C86 -162.0(6) . . . . ?
C95 C87 C88 U4 121.9(5) . . . . ?
C95 C87 C88 C89 -169.9(6) . . . . ?
C99 C86 C87 U4 144.0(8) . . . . ?
C99 C86 C87 C88 -156.9(7) . . . . ?
C99 C86 C87 C95 10.8(13) . . . . ?
C99 C86 C90 U4 -134.2(5) . . . . ?
C99 C86 C90 C89 158.9(6) . . . . ?
C103 C104 C105 U3 -68.8(5) . . . . ?
C103 C104 C105 C106 0.8(8) . . . . ?
C103 C104 C112 C113 179.8(7) . . . . ?
C103 C104 C112 C114 60.7(10) . . . . ?
C103 C104 C112 C115 -63.9(10) . . . . ?
C104 C103 C107 U3 63.5(5) . . . . ?
C104 C103 C107 C106 -3.9(8) . . . . ?
C104 C103 C116 C117 -42.0(11) . . . . ?
C104 C103 C116 C118 -164.3(7) . . . . ?
C104 C103 C116 C119 79.6(9) . . . . ?
C104 C105 C106 U3 -81.3(5) . . . . ?
C104 C105 C106 C107 -3.2(8) . . . . ?
C104 C105 C106 C108 166.2(6) . . . . ?
C105 C104 C112 C113 -11.9(9) . . . . ?
C105 C104 C112 C114 -131.0(7) . . . . ?
C105 C104 C112 C115 104.5(7) . . . . ?
C105 C106 C107 U3 -76.1(4) . . . . ?
C105 C106 C107 C103 4.4(8) . . . . ?
C105 C106 C108 C109 127.1(8) . . . . ?
C105 C106 C108 C110 5.2(10) . . . . ?
C105 C106 C108 C111 -112.9(8) . . . . ?
C107 C103 C104 U3 -57.0(5) . . . . ?
C107 C103 C104 C105 1.8(8) . . . . ?
C107 C103 C104 C112 171.4(7) . . . . ?
C107 C103 C116 C117 163.9(7) . . . . ?
C107 C103 C116 C118 41.6(9) . . . . ?
C107 C103 C116 C119 -74.5(8) . . . . ?
C107 C106 C108 C109 -65.6(9) . . . . ?
C107 C106 C108 C110 172.5(7) . . . . ?
C107 C106 C108 C111 54.4(10) . . . . ?
C108 C106 C107 U3 114.3(7) . . . . ?
C108 C106 C107 C103 -165.3(7) . . . . ?
C112 C104 C105 U3 120.2(6) . . . . ?
C112 C104 C105 C106 -170.1(6) . . . . ?
C116 C103 C104 U3 146.7(8) . . . . ?
C116 C103 C104 C105 -154.4(7) . . . . ?
C116 C103 C104 C112 15.1(13) . . . . ?
C116 C103 C107 U3 -136.5(6) . . . . ?
C116 C103 C107 C106 156.1(6) . . . . ?
C120 C121 C122 U3 63.0(5) . . . . ?
C120 C121 C122 C123 -5.0(8) . . . . ?
C120 C121 C129 C130 -162.9(7) . . . . ?
C120 C121 C129 C131 -40.8(11) . . . . ?
C120 C121 C129 C132 80.8(9) . . . . ?
C121 C120 C124 U3 -68.9(5) . . . . ?
C121 C120 C124 C123 0.5(8) . . . . ?
C121 C120 C133 C134 61.1(10) . . . . ?
C121 C120 C133 C135 -63.7(9) . . . . ?
C121 C120 C133 C136 -179.4(7) . . . . ?
C121 C122 C123 U3 81.3(5) . . . . ?
C121 C122 C123 C124 5.2(8) . . . . ?
C121 C122 C123 C125 -165.5(6) . . . . ?
C122 C121 C129 C130 41.8(9) . . . . ?
C122 C121 C129 C131 164.0(7) . . . . ?
C122 C121 C129 C132 -74.4(8) . . . . ?
C122 C123 C124 U3 77.5(5) . . . . ?
C122 C123 C124 C120 -3.4(8) . . . . ?
C122 C123 C125 C126 173.2(7) . . . . ?
C122 C123 C125 C127 -65.1(9) . . . . ?
C122 C123 C125 C128 53.3(10) . . . . ?
C124 C120 C121 U3 58.9(4) . . . . ?
C124 C120 C121 C122 2.7(7) . . . . ?
C124 C120 C121 C129 -154.6(7) . . . . ?
C124 C120 C133 C134 -130.8(7) . . . . ?
C124 C120 C133 C135 104.4(7) . . . . ?
C124 C120 C133 C136 -11.3(9) . . . . ?
C124 C123 C125 C126 4.6(10) . . . . ?
C124 C123 C125 C127 126.3(8) . . . . ?
C124 C123 C125 C128 -115.3(8) . . . . ?
C125 C123 C124 U3 -112.0(7) . . . . ?
C125 C123 C124 C120 167.1(7) . . . . ?
C129 C121 C122 U3 -135.9(5) . . . . ?
C129 C121 C122 C123 156.2(6) . . . . ?
C133 C120 C121 U3 -131.8(8) . . . . ?
C133 C120 C121 C122 172.0(7) . . . . ?
C133 C120 C121 C129 14.7(13) . . . . ?
C133 C120 C124 U3 120.3(6) . . . . ?
C133 C120 C124 C123 -170.3(6) . . . . ?
C138 C137 C140 C141 174.3(12) . . . . ?
C140 C137 C138 C139 -69.7(18) . . . . ?
C142 C144 C145 C146 -177.6(15) . . . . ?
C143 C142 C144 C145 -52(3) . . . . ?
