#------------------------------------------------------------------------------
#$Date: 2025-08-05 22:37:49 +0200 (Tue 05 de Aug de 2025) $
#$Revision: 301476 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/46/7134633.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_7134633
loop_
_publ_author_name
'Queen, Joshua D.'
'Ma, Eric'
'Rajabi, Ahmadreza'
'Ziller, Joseph W.'
'Furche, Filipp'
'Evans, William J.'
_publ_section_title
;
 Four-electron oxidation and one-electron reduction of the
 bis(terphenylthiolate) U(II) complex, U(SAriPr6)₂
 [AriPr6 =
 C₆H₃-2,6-(C₆H₂-2,4,6-ⁱPr₃)₂].
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10319
_journal_page_last               10322
_journal_paper_doi               10.1039/d5cc02284c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C72 H98 K S2 U'
_chemical_formula_weight         1304.75
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-01-13 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.185(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2720(3)
_cell_length_b                   19.9414(4)
_cell_length_c                   24.2485(5)
_cell_measurement_reflns_used    6543
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      65.00
_cell_measurement_theta_min      3.40
_cell_volume                     6830.9(2)
_computing_cell_refinement       'Bruker SAINT 8.40b, 2013'
_computing_data_collection       'Bruker APEX5 v2023.9-2, 2023'
_computing_data_reduction        'Bruker SAINT 8.40b, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2018/2 (XT)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 venture Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS MX Cu optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            103487
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.308
_diffrn_reflns_theta_max         65.308
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'IuS DIAMOND-II'
_exptl_absorpt_coefficient_mu    8.074
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2016/2'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       rod
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.365
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         11599
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0672P)²+47.6652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9328
_reflns_number_total             11599
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02284c2.cif
_cod_data_source_block           jdq38_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134632--7134635.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134633
_shelx_shelxl_version_number     2014/7
_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_min   0.487
_shelx_estimated_absorpt_t_max   0.794
_exptl_absorpt_special_details
;
Reflections not merged
104824 Corrected reflections written to file cu_jdq38_0m.hkl
Estimated minimum and maximum transmission:  0.5736  0.7526
The ratio of these values is more reliable than their absolute values!
Additional spherical absorption correction applied with mu*r =  0.2000
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.35032(2) 0.67686(2) 0.34558(2) 0.03468(11) Uani 1 1 d . . . . .
K1 K 0.62407(10) 0.70092(8) 0.23448(6) 0.0248(3) Uani 1 1 d . . . . .
S1 S 0.42421(14) 0.66590(12) 0.24112(8) 0.0394(5) Uani 1 1 d . . . . .
S2 S 0.54749(13) 0.71235(11) 0.34550(8) 0.0359(4) Uani 1 1 d . . . . .
C1 C 0.3402(5) 0.6904(4) 0.1838(3) 0.0346(18) Uani 1 1 d . . . . .
C2 C 0.2510(5) 0.7127(4) 0.1921(3) 0.0339(18) Uani 1 1 d . . . . .
C3 C 0.1859(6) 0.7299(5) 0.1477(4) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.1251 0.7447 0.1540 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2061(6) 0.7265(5) 0.0934(4) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.1593 0.7375 0.0629 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2959(6) 0.7067(5) 0.0847(4) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.3106 0.7042 0.0478 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3649(6) 0.6905(4) 0.1293(3) 0.0362(19) Uani 1 1 d . . . . .
C7 C 0.2314(6) 0.7189(4) 0.2521(3) 0.0357(19) Uani 1 1 d . . . . .
C8 C 0.1898(6) 0.6643(4) 0.2790(4) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.1530(6) 0.6832(5) 0.3289(4) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.1174 0.6488 0.3475 0.049 Uiso 1 1 calc R U . . .
C10 C 0.1792(6) 0.7431(5) 0.3580(4) 0.043(2) Uani 1 1 d . . . . .
C11 C 0.2502(6) 0.7838(4) 0.3394(4) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.2738 0.8247 0.3609 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2617(6) 0.7773(4) 0.2812(4) 0.0382(19) Uani 1 1 d . . . . .
C13 C 0.1467(6) 0.6021(5) 0.2486(4) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.1285 0.5736 0.2793 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2136(7) 0.5588(5) 0.2228(5) 0.061(3) Uani 1 1 d . . . . .
H14A H 0.2345 0.5825 0.1913 0.091 Uiso 1 1 calc R U . . .
H14B H 0.1817 0.5171 0.2096 0.091 Uiso 1 1 calc R U . . .
H14C H 0.2686 0.5484 0.2505 0.091 Uiso 1 1 calc R U . . .
C15 C 0.0556(7) 0.6156(6) 0.2134(5) 0.063(3) Uani 1 1 d . . . . .
H15A H 0.0183 0.6467 0.2327 0.095 Uiso 1 1 calc R U . . .
H15B H 0.0207 0.5734 0.2060 0.095 Uiso 1 1 calc R U . . .
H15C H 0.0674 0.6354 0.1780 0.095 Uiso 1 1 calc R U . . .
C16 C 0.1314(7) 0.7673(5) 0.4073(4) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.1805 0.7717 0.4410 0.062 Uiso 1 1 calc R U . . .
C17 C 0.0556(11) 0.7266(7) 0.4209(7) 0.094(5) Uani 1 1 d . . . . .
H17A H -0.0020 0.7364 0.3951 0.141 Uiso 1 1 calc R U . . .
H17B H 0.0447 0.7363 0.4591 0.141 Uiso 1 1 calc R U . . .
H17C H 0.0721 0.6792 0.4179 0.141 Uiso 1 1 calc R U . . .
C18 C 0.0885(10) 0.8370(6) 0.3920(6) 0.084(4) Uani 1 1 d . . . . .
H18A H 0.1348 0.8646 0.3761 0.127 Uiso 1 1 calc R U . . .
H18B H 0.0720 0.8588 0.4256 0.127 Uiso 1 1 calc R U . . .
H18C H 0.0314 0.8320 0.3647 0.127 Uiso 1 1 calc R U . . .
C19 C 0.3054(6) 0.8348(4) 0.2527(4) 0.042(2) Uani 1 1 d . . . . .
H19 H 0.3325 0.8155 0.2203 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3863(7) 0.8686(5) 0.2904(4) 0.048(2) Uani 1 1 d . . . . .
H20A H 0.3608 0.8936 0.3197 0.073 Uiso 1 1 calc R U . . .
H20B H 0.4194 0.8995 0.2684 0.073 Uiso 1 1 calc R U . . .
H20C H 0.4307 0.8344 0.3074 0.073 Uiso 1 1 calc R U . . .
C21 C 0.2309(7) 0.8859(5) 0.2297(5) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.1877 0.8657 0.1991 0.082 Uiso 1 1 calc R U . . .
H21B H 0.2618 0.9250 0.2158 0.082 Uiso 1 1 calc R U . . .
H21C H 0.1950 0.8999 0.2593 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4647(6) 0.6767(5) 0.1189(3) 0.0370(18) Uani 1 1 d . . . . .
C23 C 0.5220(6) 0.7312(5) 0.1076(3) 0.0360(19) Uani 1 1 d . . . . .
C24 C 0.6132(6) 0.7163(5) 0.0962(4) 0.0388(19) Uani 1 1 d . . . . .
H24 H 0.6521 0.7522 0.0870 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6491(6) 0.6523(5) 0.0976(3) 0.040(2) Uani 1 1 d . . . . .
C26 C 0.5915(6) 0.6001(5) 0.1104(4) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.6158 0.5557 0.1120 0.049 Uiso 1 1 calc R U . . .
C27 C 0.4989(6) 0.6109(5) 0.1211(3) 0.040(2) Uani 1 1 d . . . . .
C28 C 0.4898(6) 0.8026(5) 0.1088(4) 0.044(2) Uani 1 1 d . . . . .
H28 H 0.4191 0.8017 0.1005 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5139(8) 0.8328(5) 0.1671(4) 0.054(2) Uani 1 1 d . . . . .
H29A H 0.4831 0.8066 0.1936 0.081 Uiso 1 1 calc R U . . .
H29B H 0.4914 0.8793 0.1668 0.081 Uiso 1 1 calc R U . . .
H29C H 0.5826 0.8319 0.1783 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5230(8) 0.8478(6) 0.0660(5) 0.065(3) Uani 1 1 d . . . . .
H30A H 0.5909 0.8565 0.0759 0.097 Uiso 1 1 calc R U . . .
H30B H 0.4882 0.8903 0.0646 0.097 Uiso 1 1 calc R U . . .
H30C H 0.5115 0.8261 0.0294 0.097 Uiso 1 1 calc R U . . .
C31 C 0.7469(6) 0.6381(5) 0.0825(4) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.7745 0.6818 0.0725 0.059 Uiso 1 1 calc R U . . .
C32 C 0.8128(7) 0.6084(7) 0.1294(4) 0.062(3) Uani 1 1 d . . . . .
H32A H 0.8157 0.6374 0.1622 0.093 Uiso 1 1 calc R U . . .
H32B H 0.8761 0.6044 0.1185 0.093 Uiso 1 1 calc R U . . .
H32C H 0.7899 0.5639 0.1382 0.093 Uiso 1 1 calc R U . . .
C33 C 0.7417(9) 0.5921(8) 0.0318(5) 0.090(5) Uani 1 1 d . . . . .
H33A H 0.7106 0.5500 0.0395 0.134 Uiso 1 1 calc R U . . .
H33B H 0.8058 0.5826 0.0239 0.134 Uiso 1 1 calc R U . . .
H33C H 0.7052 0.6141 -0.0005 0.134 Uiso 1 1 calc R U . . .
C34 C 0.4375(6) 0.5512(5) 0.1304(4) 0.044(2) Uani 1 1 d . . . . .
H34 H 0.3823 0.5683 0.1475 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4863(8) 0.4999(5) 0.1690(4) 0.055(2) Uani 1 1 d . . . . .
H35A H 0.5337 0.4765 0.1507 0.082 Uiso 1 1 calc R U . . .
H35B H 0.4398 0.4675 0.1789 0.082 Uiso 1 1 calc R U . . .
H35C H 0.5175 0.5220 0.2028 0.082 Uiso 1 1 calc R U . . .
C36 C 0.3988(9) 0.5199(6) 0.0746(5) 0.069(3) Uani 1 1 d . . . . .
H36A H 0.3641 0.5539 0.0506 0.103 Uiso 1 1 calc R U . . .
H36B H 0.3561 0.4829 0.0804 0.103 Uiso 1 1 calc R U . . .
H36C H 0.4514 0.5028 0.0567 0.103 Uiso 1 1 calc R U . . .
C37 C 0.6226(6) 0.6878(4) 0.4054(3) 0.0308(17) Uani 1 1 d . . . . .
C38 C 0.5853(6) 0.6530(4) 0.4485(3) 0.0355(18) Uani 1 1 d . . . . .
C39 C 0.6448(6) 0.6341(4) 0.4958(3) 0.0383(19) Uani 1 1 d . . . . .
H39 H 0.6195 0.6107 0.5244 0.046 Uiso 1 1 calc R U . . .
C40 C 0.7415(6) 0.6484(5) 0.5024(4) 0.043(2) Uani 1 1 d . . . . .
H40 H 0.7812 0.6372 0.5360 0.052 Uiso 1 1 calc R U . . .
C41 C 0.7785(6) 0.6793(5) 0.4593(3) 0.0394(19) Uani 1 1 d . . . . .
H41 H 0.8444 0.6883 0.4630 0.047 Uiso 1 1 calc R U . . .
C42 C 0.7215(5) 0.6972(4) 0.4111(3) 0.0317(17) Uani 1 1 d . . . . .
C43 C 0.4814(5) 0.6345(4) 0.4388(3) 0.0328(17) Uani 1 1 d . . . . .
C44 C 0.4115(7) 0.6755(4) 0.4586(4) 0.047(2) Uani 1 1 d D . . . .
C45 C 0.3187(7) 0.6506(5) 0.4531(4) 0.048(2) Uani 1 1 d . . . . .
H45 H 0.2722 0.6766 0.4678 0.058 Uiso 1 1 calc R U . . .
C46 C 0.2911(6) 0.5900(5) 0.4274(4) 0.050(2) Uani 1 1 d . . . . .
C47 C 0.3574(6) 0.5554(4) 0.4003(4) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.3380 0.5183 0.3769 0.050 Uiso 1 1 calc R U . . .
C48 C 0.4538(5) 0.5763(4) 0.4083(4) 0.0359(19) Uani 1 1 d . . . . .
C49 C 0.4553(12) 0.7359(6) 0.4934(4) 0.052(4) Uani 0.64 1 d D . P A 1
H49 H 0.5233 0.7408 0.4882 0.063 Uiso 0.64 1 calc R U P A 1
C49A C 0.4148(15) 0.7395(6) 0.4933(5) 0.027(6) Uiso 0.36 1 d D . P A 2
H49A H 0.3496 0.7588 0.4896 0.032 Uiso 0.36 1 calc R U P A 2
C50 C 0.4019(12) 0.8011(7) 0.4752(7) 0.060(4) Uani 0.64 1 d D . P A 1
H50A H 0.4018 0.8081 0.4352 0.090 Uiso 0.64 1 calc R U P A 1
H50B H 0.4332 0.8390 0.4960 0.090 Uiso 0.64 1 calc R U P A 1
H50C H 0.3365 0.7977 0.4830 0.090 Uiso 0.64 1 calc R U P A 1
C50A C 0.4807(16) 0.7910(11) 0.4717(10) 0.037(5) Uiso 0.36 1 d D . P A 2
H50D H 0.5441 0.7718 0.4731 0.055 Uiso 0.36 1 calc R U P A 2
H50E H 0.4839 0.8313 0.4950 0.055 Uiso 0.36 1 calc R U P A 2
H50F H 0.4560 0.8029 0.4331 0.055 Uiso 0.36 1 calc R U P A 2
C51 C 0.4486(7) 0.7249(5) 0.5549(3) 0.050(2) Uani 1 1 d D . . . .
H51A H 0.3824 0.7176 0.5597 0.074 Uiso 0.64 1 calc R U P A 1
H51B H 0.4730 0.7645 0.5763 0.074 Uiso 0.64 1 calc R U P A 1
H51C H 0.4863 0.6855 0.5684 0.074 Uiso 0.64 1 calc R U P A 1
H51D H 0.4022 0.6964 0.5698 0.074 Uiso 0.36 1 calc R U P A 2
H51E H 0.4556 0.7672 0.5757 0.074 Uiso 0.36 1 calc R U P A 2
H51F H 0.5098 0.7018 0.5587 0.074 Uiso 0.36 1 calc R U P A 2
C52 C 0.1948(7) 0.5589(6) 0.4324(5) 0.065(3) Uani 1 1 d . . . . .
H52 H 0.1462 0.5947 0.4227 0.078 Uiso 1 1 calc R U . . .
C53 C 0.1671(7) 0.5013(7) 0.3946(6) 0.079(4) Uani 1 1 d . . . . .
H53A H 0.1696 0.5148 0.3560 0.119 Uiso 1 1 calc R U . . .
H53B H 0.1025 0.4872 0.3985 0.119 Uiso 1 1 calc R U . . .
H53C H 0.2108 0.4639 0.4045 0.119 Uiso 1 1 calc R U . . .
C54 C 0.1916(8) 0.5394(6) 0.4933(6) 0.078(4) Uani 1 1 d . . . . .
H54A H 0.2395 0.5050 0.5047 0.117 Uiso 1 1 calc R U . . .
H54B H 0.1287 0.5217 0.4970 0.117 Uiso 1 1 calc R U . . .
H54C H 0.2045 0.5790 0.5171 0.117 Uiso 1 1 calc R U . . .
C55 C 0.5271(5) 0.5305(4) 0.3871(3) 0.0347(18) Uani 1 1 d . . . . .
H55 H 0.5854 0.5579 0.3855 0.042 Uiso 1 1 calc R U . . .
C56 C 0.4951(7) 0.5038(5) 0.3290(4) 0.047(2) Uani 1 1 d . . . . .
H56A H 0.4404 0.4743 0.3296 0.070 Uiso 1 1 calc R U . . .
H56B H 0.5468 0.4786 0.3162 0.070 Uiso 1 1 calc R U . . .
H56C H 0.4772 0.5414 0.3036 0.070 Uiso 1 1 calc R U . . .
C57 C 0.5539(8) 0.4736(5) 0.4274(5) 0.061(3) Uani 1 1 d . . . . .
H57A H 0.5700 0.4916 0.4651 0.092 Uiso 1 1 calc R U . . .
H57B H 0.6086 0.4497 0.4167 0.092 Uiso 1 1 calc R U . . .
H57C H 0.5004 0.4426 0.4263 0.092 Uiso 1 1 calc R U . . .
C58 C 0.7652(5) 0.7221(4) 0.3621(3) 0.0325(18) Uani 1 1 d . . . . .
C59 C 0.8036(5) 0.6735(4) 0.3284(3) 0.0337(17) Uani 1 1 d . . . . .
C60 C 0.8432(6) 0.6975(4) 0.2820(4) 0.0382(19) Uani 1 1 d . . . . .
H60 H 0.8700 0.6661 0.2593 0.046 Uiso 1 1 calc R U . . .
C61 C 0.8447(6) 0.7640(4) 0.2684(4) 0.0379(19) Uani 1 1 d . . . . .
C62 C 0.8080(6) 0.8099(4) 0.3019(4) 0.041(2) Uani 1 1 d . . . . .
H62 H 0.8104 0.8562 0.2931 0.049 Uiso 1 1 calc R U . . .
C63 C 0.7666(7) 0.7902(4) 0.3495(4) 0.041(2) Uani 1 1 d . . . . .
C64 C 0.8022(6) 0.5996(5) 0.3401(4) 0.042(2) Uani 1 1 d . . . . .
H64 H 0.7719 0.5937 0.3746 0.051 Uiso 1 1 calc R U . . .
C65 C 0.7434(9) 0.5611(5) 0.2944(5) 0.068(3) Uani 1 1 d . . . . .
H65A H 0.6787 0.5787 0.2889 0.101 Uiso 1 1 calc R U . . .
H65B H 0.7424 0.5136 0.3047 0.101 Uiso 1 1 calc R U . . .
H65C H 0.7709 0.5659 0.2598 0.101 Uiso 1 1 calc R U . . .
C66 C 0.9000(8) 0.5702(6) 0.3519(7) 0.085(4) Uani 1 1 d . . . . .
H66A H 0.9322 0.5755 0.3191 0.127 Uiso 1 1 calc R U . . .
H66B H 0.8955 0.5224 0.3606 0.127 Uiso 1 1 calc R U . . .
H66C H 0.9360 0.5934 0.3837 0.127 Uiso 1 1 calc R U . . .
C67 C 0.8879(6) 0.7866(5) 0.2165(4) 0.042(2) Uani 1 1 d . . . . .
H67 H 0.8978 0.7458 0.1941 0.050 Uiso 1 1 calc R U . . .
C68 C 0.8214(7) 0.8334(5) 0.1803(4) 0.051(2) Uani 1 1 d . . . . .
H68A H 0.7629 0.8095 0.1663 0.076 Uiso 1 1 calc R U . . .
H68B H 0.8519 0.8488 0.1489 0.076 Uiso 1 1 calc R U . . .
H68C H 0.8066 0.8721 0.2024 0.076 Uiso 1 1 calc R U . . .
C69 C 0.9828(7) 0.8196(6) 0.2333(4) 0.057(3) Uani 1 1 d . . . . .
H69A H 0.9739 0.8626 0.2514 0.086 Uiso 1 1 calc R U . . .
H69B H 1.0133 0.8272 0.2001 0.086 Uiso 1 1 calc R U . . .
H69C H 1.0229 0.7903 0.2592 0.086 Uiso 1 1 calc R U . . .
C70 C 0.7293(7) 0.8423(5) 0.3853(4) 0.050(2) Uani 1 1 d . . . . .
H70 H 0.6872 0.8189 0.4087 0.060 Uiso 1 1 calc R U . . .
C71 C 0.8102(9) 0.8737(6) 0.4248(5) 0.070(3) Uani 1 1 d . . . . .
H71A H 0.8493 0.8382 0.4442 0.104 Uiso 1 1 calc R U . . .
H71B H 0.7842 0.9019 0.4521 0.104 Uiso 1 1 calc R U . . .
H71C H 0.8492 0.9013 0.4034 0.104 Uiso 1 1 calc R U . . .
C72 C 0.6697(9) 0.8961(6) 0.3516(5) 0.069(3) Uani 1 1 d . . . . .
H72A H 0.7082 0.9190 0.3270 0.104 Uiso 1 1 calc R U . . .
H72B H 0.6477 0.9287 0.3771 0.104 Uiso 1 1 calc R U . . .
H72C H 0.6150 0.8750 0.3292 0.104 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 U1 C8 67.1(3) . . ?
C11 U1 C12 31.6(3) . . ?
C8 U1 C12 54.9(3) . . ?
C11 U1 C44 99.3(3) . . ?
C8 U1 C44 137.5(3) . . ?
C12 U1 C44 129.0(3) . . ?
C11 U1 C47 137.9(3) . . ?
C8 U1 C47 100.5(3) . . ?
C12 U1 C47 154.2(3) . . ?
C44 U1 C47 61.8(3) . . ?
C11 U1 C45 92.7(3) . . ?
C8 U1 C45 108.5(3) . . ?
C12 U1 C45 123.6(3) . . ?
C44 U1 C45 29.4(3) . . ?
C47 U1 C45 51.5(3) . . ?
C11 U1 C7 55.0(3) . . ?
C8 U1 C7 30.9(3) . . ?
C12 U1 C7 29.4(3) . . ?
C44 U1 C7 152.9(3) . . ?
C47 U1 C7 129.7(3) . . ?
C45 U1 C7 132.0(3) . . ?
C11 U1 C9 53.8(3) . . ?
C8 U1 C9 30.6(3) . . ?
C12 U1 C9 60.6(3) . . ?
C44 U1 C9 108.4(3) . . ?
C47 U1 C9 94.4(3) . . ?
C45 U1 C9 81.3(3) . . ?
C7 U1 C9 51.5(2) . . ?
C11 U1 C48 150.9(3) . . ?
C8 U1 C48 127.8(3) . . ?
C12 U1 C48 175.6(2) . . ?
C44 U1 C48 52.1(2) . . ?
C47 U1 C48 29.7(2) . . ?
C45 U1 C48 59.8(2) . . ?
C7 U1 C48 151.2(2) . . ?
C9 U1 C48 123.6(2) . . ?
C11 U1 C10 30.0(3) . . ?
C8 U1 C10 54.4(3) . . ?
C12 U1 C10 51.9(2) . . ?
C44 U1 C10 93.1(3) . . ?
C47 U1 C10 109.4(2) . . ?
C45 U1 C10 74.2(3) . . ?
C7 U1 C10 60.4(2) . . ?
C9 U1 C10 29.1(3) . . ?
C48 U1 C10 132.2(2) . . ?
C11 U1 C43 126.2(3) . . ?
C8 U1 C43 151.4(3) . . ?
C12 U1 C43 150.2(2) . . ?
C44 U1 C43 29.4(2) . . ?
C47 U1 C43 51.9(2) . . ?
C45 U1 C43 51.0(2) . . ?
C7 U1 C43 176.9(2) . . ?
C9 U1 C43 131.6(2) . . ?
C48 U1 C43 28.7(2) . . ?
C10 U1 C43 122.2(2) . . ?
C11 U1 C46 109.1(3) . . ?
C8 U1 C46 92.9(3) . . ?
C12 U1 C46 133.1(2) . . ?
C44 U1 C46 52.0(3) . . ?
C47 U1 C46 29.0(3) . . ?
C45 U1 C46 28.6(3) . . ?
C7 U1 C46 123.2(3) . . ?
C9 U1 C46 74.7(3) . . ?
C48 U1 C46 51.3(2) . . ?
C10 U1 C46 82.2(3) . . ?
C43 U1 C46 59.6(2) . . ?
C11 U1 S1 106.4(2) . . ?
C8 U1 S1 81.31(19) . . ?
C12 U1 S1 75.63(18) . . ?
C44 U1 S1 140.21(19) . . ?
C47 U1 S1 111.28(19) . . ?
C45 U1 S1 160.75(19) . . ?
C7 U1 S1 63.99(16) . . ?
C9 U1 S1 111.29(19) . . ?
C48 U1 S1 101.03(16) . . ?
C10 U1 S1 123.9(2) . . ?
C43 U1 S1 113.15(16) . . ?
C46 U1 S1 138.3(2) . . ?
C11 U1 S2 109.3(2) . . ?
C8 U1 S2 141.8(2) . . ?
C12 U1 S2 100.99(18) . . ?
C44 U1 S2 80.41(19) . . ?
C47 U1 S2 104.20(17) . . ?
C45 U1 S2 109.6(2) . . ?
C7 U1 S2 114.08(17) . . ?
C9 U1 S2 161.35(19) . . ?
C48 U1 S2 74.86(16) . . ?
C10 U1 S2 137.5(2) . . ?
C43 U1 S2 62.98(15) . . ?
C46 U1 S2 122.16(19) . . ?
S1 U1 S2 62.78(6) . . ?
S1 K1 S2 60.12(6) . . ?
S1 K1 C60 151.76(17) . . ?
S2 K1 C60 97.98(16) . . ?
S1 K1 C59 126.59(15) . . ?
S2 K1 C59 74.81(15) . . ?
C60 K1 C59 25.5(2) . . ?
S1 K1 C23 77.95(15) . . ?
S2 K1 C23 130.44(15) . . ?
C60 K1 C23 129.0(2) . . ?
C59 K1 C23 154.1(2) . . ?
S1 K1 C24 99.70(15) . . ?
S2 K1 C24 154.73(15) . . ?
C60 K1 C24 105.6(2) . . ?
C59 K1 C24 129.9(2) . . ?
C23 K1 C24 24.40(19) . . ?
S1 K1 C61 160.83(15) . . ?
S2 K1 C61 101.26(15) . . ?
C60 K1 C61 23.8(2) . . ?
C59 K1 C61 43.3(2) . . ?
C23 K1 C61 115.8(2) . . ?
C24 K1 C61 96.8(2) . . ?
S1 K1 C22 58.16(14) . . ?
S2 K1 C22 117.25(14) . . ?
C60 K1 C22 144.0(2) . . ?
C59 K1 C22 159.1(2) . . ?
C23 K1 C22 24.4(2) . . ?
C24 K1 C22 41.75(19) . . ?
C61 K1 C22 138.4(2) . . ?
S1 K1 C58 114.92(13) . . ?
S2 K1 C58 55.94(13) . . ?
C60 K1 C58 42.45(19) . . ?
C59 K1 C58 24.3(2) . . ?
C23 K1 C58 160.4(2) . . ?
C24 K1 C58 145.10(19) . . ?
C61 K1 C58 48.36(18) . . ?
C22 K1 C58 173.07(18) . . ?
S1 K1 C25 102.33(15) . . ?
S2 K1 C25 161.33(16) . . ?
C60 K1 C25 96.3(2) . . ?
C59 K1 C25 116.2(2) . . ?
C23 K1 C25 41.9(2) . . ?
C24 K1 C25 22.9(2) . . ?
C61 K1 C25 96.7(2) . . ?
C22 K1 C25 47.70(19) . . ?
C58 K1 C25 138.57(19) . . ?
C1 S1 U1 112.1(3) . . ?
C1 S1 K1 116.3(3) . . ?
U1 S1 K1 120.29(8) . . ?
C37 S2 U1 114.3(3) . . ?
C37 S2 K1 117.2(3) . . ?
U1 S2 K1 116.81(7) . . ?
C2 C1 C6 119.3(7) . . ?
C2 C1 S1 120.5(6) . . ?
C6 C1 S1 120.1(6) . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 C7 122.5(7) . . ?
C1 C2 C7 117.4(7) . . ?
C2 C3 C4 121.8(8) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.7(8) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.8(7) . . ?
C5 C6 C22 119.6(7) . . ?
C1 C6 C22 121.5(7) . . ?
C12 C7 C8 121.3(8) . . ?
C12 C7 C2 117.6(7) . . ?
C8 C7 C2 120.9(8) . . ?
C12 C7 U1 74.3(5) . . ?
C8 C7 U1 69.1(5) . . ?
C2 C7 U1 125.7(5) . . ?
C9 C8 C7 114.0(8) . . ?
C9 C8 C13 116.7(8) . . ?
C7 C8 C13 124.0(8) . . ?
C9 C8 U1 81.3(5) . . ?
C7 C8 U1 80.0(5) . . ?
C13 C8 U1 129.2(6) . . ?
C10 C9 C8 122.8(8) . . ?
C10 C9 U1 77.0(5) . . ?
C8 C9 U1 68.1(5) . . ?
C10 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
U1 C9 H9 118.1 . . ?
C9 C10 C11 118.4(8) . . ?
C9 C10 C16 122.7(8) . . ?
C11 C10 C16 118.9(8) . . ?
C9 C10 U1 73.9(5) . . ?
C11 C10 U1 64.4(5) . . ?
C16 C10 U1 135.6(6) . . ?
C10 C11 C12 116.2(8) . . ?
C10 C11 U1 85.5(5) . . ?
C12 C11 U1 80.9(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
U1 C11 H11 120.3 . . ?
C7 C12 C11 119.8(8) . . ?
C7 C12 C19 121.1(8) . . ?
C11 C12 C19 119.1(8) . . ?
C7 C12 U1 76.3(5) . . ?
C11 C12 U1 67.6(5) . . ?
C19 C12 U1 128.8(6) . . ?
C15 C13 C14 115.2(9) . . ?
C15 C13 C8 113.2(8) . . ?
C14 C13 C8 115.8(7) . . ?
C15 C13 H13 103.5 . . ?
C14 C13 H13 103.5 . . ?
C8 C13 H13 103.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C10 115.9(10) . . ?
C17 C16 C18 106.2(9) . . ?
C10 C16 C18 107.5(9) . . ?
C17 C16 H16 109.0 . . ?
C10 C16 H16 109.0 . . ?
C18 C16 H16 109.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 C21 111.2(7) . . ?
C12 C19 C20 112.7(8) . . ?
C21 C19 C20 110.7(8) . . ?
C12 C19 H19 107.3 . . ?
C21 C19 H19 107.3 . . ?
C20 C19 H19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 121.4(7) . . ?
C27 C22 C6 119.9(8) . . ?
C23 C22 C6 118.8(8) . . ?
C27 C22 K1 85.0(5) . . ?
C23 C22 K1 73.2(5) . . ?
C6 C22 K1 112.1(5) . . ?
C24 C23 C22 117.2(8) . . ?
C24 C23 C28 120.1(8) . . ?
C22 C23 C28 122.7(7) . . ?
C24 C23 K1 81.1(5) . . ?
C22 C23 K1 82.4(5) . . ?
C28 C23 K1 104.7(5) . . ?
C25 C24 C23 123.0(8) . . ?
C25 C24 K1 85.7(5) . . ?
C23 C24 K1 74.5(5) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
K1 C24 H24 111.0 . . ?
C24 C25 C26 118.2(7) . . ?
C24 C25 C31 121.2(8) . . ?
C26 C25 C31 120.5(9) . . ?
C24 C25 K1 71.4(5) . . ?
C26 C25 K1 81.5(5) . . ?
C31 C25 K1 119.8(6) . . ?
C25 C26 C27 122.1(8) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C22 C27 C26 118.1(8) . . ?
C22 C27 C34 122.5(7) . . ?
C26 C27 C34 119.3(8) . . ?
C23 C28 C30 115.3(8) . . ?
C23 C28 C29 111.3(8) . . ?
C30 C28 C29 110.6(9) . . ?
C23 C28 H28 106.3 . . ?
C30 C28 H28 106.3 . . ?
C29 C28 H28 106.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C25 113.1(8) . . ?
C32 C31 C33 109.2(10) . . ?
C25 C31 C33 111.3(8) . . ?
C32 C31 H31 107.7 . . ?
C25 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C27 113.8(8) . . ?
C35 C34 C36 110.8(9) . . ?
C27 C34 C36 109.5(8) . . ?
C35 C34 H34 107.5 . . ?
C27 C34 H34 107.5 . . ?
C36 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 117.8(7) . . ?
C42 C37 S2 122.1(6) . . ?
C38 C37 S2 119.9(6) . . ?
C39 C38 C37 119.7(7) . . ?
C39 C38 C43 122.5(7) . . ?
C37 C38 C43 117.8(7) . . ?
C38 C39 C40 121.5(7) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 118.8(8) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C42 C41 C40 121.1(8) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C37 120.9(7) . . ?
C41 C42 C58 119.7(7) . . ?
C37 C42 C58 119.2(7) . . ?
C48 C43 C44 119.7(7) . . ?
C48 C43 C38 118.6(7) . . ?
C44 C43 C38 121.6(7) . . ?
C48 C43 U1 73.9(5) . . ?
C44 C43 U1 71.7(5) . . ?
C38 C43 U1 124.7(5) . . ?
C45 C44 C43 117.5(8) . . ?
C45 C44 C49A 107.6(10) . . ?
C43 C44 C49A 134.2(11) . . ?
C45 C44 C49 129.0(9) . . ?
C43 C44 C49 112.4(9) . . ?
C45 C44 U1 75.4(6) . . ?
C43 C44 U1 78.9(5) . . ?
C49A C44 U1 121.3(7) . . ?
C49 C44 U1 125.3(6) . . ?
C46 C45 C44 123.6(8) . . ?
C46 C45 U1 79.4(6) . . ?
C44 C45 U1 75.2(5) . . ?
C46 C45 H45 118.2 . . ?
C44 C45 H45 118.2 . . ?
U1 C45 H45 117.8 . . ?
C45 C46 C47 117.9(8) . . ?
C45 C46 C52 121.3(9) . . ?
C47 C46 C52 120.6(9) . . ?
C45 C46 U1 72.0(5) . . ?
C47 C46 U1 71.8(5) . . ?
C52 C46 U1 131.3(7) . . ?
C46 C47 C48 119.6(8) . . ?
C46 C47 U1 79.2(6) . . ?
C48 C47 U1 77.1(5) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
U1 C47 H47 114.1 . . ?
C43 C48 C47 120.4(7) . . ?
C43 C48 C55 121.1(7) . . ?
C47 C48 C55 118.2(7) . . ?
C43 C48 U1 77.4(5) . . ?
C47 C48 U1 73.3(5) . . ?
C55 C48 U1 125.2(6) . . ?
C51 C49 C50 107.7(11) . . ?
C51 C49 C44 110.1(9) . . ?
C50 C49 C44 110.8(11) . . ?
C51 C49 H49 109.4 . . ?
C50 C49 H49 109.4 . . ?
C44 C49 H49 109.4 . . ?
C44 C49A C51 111.1(10) . . ?
C44 C49A C50A 110.2(14) . . ?
C51 C49A C50A 109.6(14) . . ?
C44 C49A H49A 108.6 . . ?
C51 C49A H49A 108.6 . . ?
C50A C49A H49A 108.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49A C51 H51D 109.5 . . ?
C49A C51 H51E 109.5 . . ?
H51D C51 H51E 109.5 . . ?
C49A C51 H51F 109.5 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.5 . . ?
C53 C52 C46 115.4(9) . . ?
C53 C52 C54 110.8(9) . . ?
C46 C52 C54 109.2(10) . . ?
C53 C52 H52 107.0 . . ?
C46 C52 H52 107.0 . . ?
C54 C52 H52 107.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C56 110.6(8) . . ?
C57 C55 C48 110.6(7) . . ?
C56 C55 C48 113.0(7) . . ?
C57 C55 H55 107.4 . . ?
C56 C55 H55 107.4 . . ?
C48 C55 H55 107.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 121.2(7) . . ?
C63 C58 C42 121.1(7) . . ?
C59 C58 C42 117.7(7) . . ?
C63 C58 K1 87.0(5) . . ?
C59 C58 K1 68.2(4) . . ?
C42 C58 K1 114.3(5) . . ?
C60 C59 C58 117.1(7) . . ?
C60 C59 C64 120.1(8) . . ?
C58 C59 C64 122.8(7) . . ?
C60 C59 K1 75.4(5) . . ?
C58 C59 K1 87.6(5) . . ?
C64 C59 K1 105.7(5) . . ?
C61 C60 C59 122.9(8) . . ?
C61 C60 K1 86.6(5) . . ?
C59 C60 K1 79.1(5) . . ?
C61 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
K1 C60 H60 105.1 . . ?
C60 C61 C62 118.8(7) . . ?
C60 C61 C67 120.1(8) . . ?
C62 C61 C67 121.1(8) . . ?
C60 C61 K1 69.6(5) . . ?
C62 C61 K1 88.4(5) . . ?
C67 C61 K1 112.1(5) . . ?
C61 C62 C63 122.2(8) . . ?
C61 C62 H62 118.9 . . ?
C63 C62 H62 118.9 . . ?
C58 C63 C62 117.8(8) . . ?
C58 C63 C70 122.1(8) . . ?
C62 C63 C70 120.1(8) . . ?
C59 C64 C65 112.5(8) . . ?
C59 C64 C66 112.5(8) . . ?
C65 C64 C66 110.2(10) . . ?
C59 C64 H64 107.1 . . ?
C65 C64 H64 107.1 . . ?
C66 C64 H64 107.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C68 110.6(8) . . ?
C69 C67 C61 110.8(8) . . ?
C68 C67 C61 111.2(7) . . ?
C69 C67 H67 108.0 . . ?
C68 C67 H67 108.0 . . ?
C61 C67 H67 108.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C70 C71 110.4(9) . . ?
C63 C70 C72 113.1(8) . . ?
C71 C70 C72 111.2(9) . . ?
C63 C70 H70 107.3 . . ?
C71 C70 H70 107.3 . . ?
C72 C70 H70 107.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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 C11 2.561(9) . ?
U1 C8 2.619(10) . ?
U1 C12 2.736(9) . ?
U1 C44 2.756(9) . ?
U1 C47 2.757(9) . ?
U1 C45 2.759(9) . ?
U1 C7 2.761(8) . ?
U1 C9 2.790(9) . ?
U1 C48 2.806(9) . ?
U1 C10 2.830(8) . ?
U1 C43 2.849(8) . ?
U1 C46 2.852(10) . ?
U1 S1 2.8873(19) . ?
U1 S2 2.9020(19) . ?
K1 S1 2.963(2) . ?
K1 S2 3.055(2) . ?
K1 C60 3.176(9) . ?
K1 C59 3.224(8) . ?
K1 C23 3.267(8) . ?
K1 C24 3.350(9) . ?
K1 C61 3.382(9) . ?
K1 C22 3.384(8) . ?
K1 C58 3.470(8) . ?
K1 C25 3.525(8) . ?
S1 C1 1.770(8) . ?
S2 C37 1.748(8) . ?
C1 C2 1.389(11) . ?
C1 C6 1.417(11) . ?
C2 C3 1.362(12) . ?
C2 C7 1.525(11) . ?
C3 C4 1.389(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(12) . ?
C5 H5 0.9500 . ?
C6 C22 1.506(11) . ?
C7 C12 1.397(12) . ?
C7 C8 1.440(12) . ?
C8 C9 1.435(12) . ?
C8 C13 1.527(13) . ?
C9 C10 1.410(13) . ?
C9 H9 1.0000 . ?
C10 C11 1.420(13) . ?
C10 C16 1.537(12) . ?
C11 C12 1.450(12) . ?
C11 H11 1.0000 . ?
C12 C19 1.519(11) . ?
C13 C15 1.475(14) . ?
C13 C14 1.490(13) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.429(16) . ?
C16 C18 1.543(16) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.521(13) . ?
C19 C20 1.524(13) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.399(13) . ?
C22 C23 1.411(12) . ?
C23 C24 1.401(11) . ?
C23 C28 1.499(13) . ?
C24 C25 1.374(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(13) . ?
C25 C31 1.519(11) . ?
C26 C27 1.399(12) . ?
C26 H26 0.9500 . ?
C27 C34 1.514(12) . ?
C28 C30 1.502(13) . ?
C28 C29 1.530(14) . ?
C28 H28 1.0000 . ?
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 1.490(14) . ?
C31 C33 1.528(15) . ?
C31 H31 1.0000 . ?
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 C35 1.491(13) . ?
C34 C36 1.521(14) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.411(11) . ?
C37 C38 1.420(11) . ?
C38 C39 1.378(12) . ?
C38 C43 1.514(11) . ?
C39 C40 1.396(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(12) . ?
C41 H41 0.9500 . ?
C42 C58 1.503(10) . ?
C43 C48 1.402(12) . ?
C43 C44 1.425(12) . ?
C44 C45 1.401(13) . ?
C44 C49A 1.524(10) . ?
C44 C49 1.550(9) . ?
C45 C46 1.391(15) . ?
C45 H45 0.9500 . ?
C46 C47 1.409(12) . ?
C46 C52 1.527(13) . ?
C47 C48 1.424(11) . ?
C47 H47 0.9500 . ?
C48 C55 1.531(10) . ?
C49 C51 1.526(9) . ?
C49 C50 1.539(10) . ?
C49 H49 1.0000 . ?
C49A C51 1.533(10) . ?
C49A C50A 1.534(10) . ?
C49A H49A 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51D 0.9800 . ?
C51 H51E 0.9800 . ?
C51 H51F 0.9800 . ?
C52 C53 1.488(18) . ?
C52 C54 1.535(17) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.511(13) . ?
C55 C56 1.514(12) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.394(12) . ?
C58 C59 1.427(12) . ?
C59 C60 1.412(11) . ?
C59 C64 1.500(12) . ?
C60 C61 1.367(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.376(12) . ?
C61 C67 1.545(11) . ?
C62 C63 1.423(12) . ?
C62 H62 0.9500 . ?
C63 C70 1.499(13) . ?
C64 C65 1.503(14) . ?
C64 C66 1.504(14) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.508(13) . ?
C67 C68 1.518(13) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.526(15) . ?
C70 C72 1.530(15) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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 S1 C1 C2 0.9(8) . . . . ?
K1 S1 C1 C2 -142.9(6) . . . . ?
U1 S1 C1 C6 177.9(6) . . . . ?
K1 S1 C1 C6 34.1(8) . . . . ?
C6 C1 C2 C3 4.6(13) . . . . ?
S1 C1 C2 C3 -178.4(7) . . . . ?
C6 C1 C2 C7 -173.5(8) . . . . ?
S1 C1 C2 C7 3.5(11) . . . . ?
C1 C2 C3 C4 -0.6(14) . . . . ?
C7 C2 C3 C4 177.4(9) . . . . ?
C2 C3 C4 C5 -1.8(15) . . . . ?
C3 C4 C5 C6 0.1(15) . . . . ?
C4 C5 C6 C1 3.9(14) . . . . ?
C4 C5 C6 C22 -173.2(9) . . . . ?
C2 C1 C6 C5 -6.2(13) . . . . ?
S1 C1 C6 C5 176.8(7) . . . . ?
C2 C1 C6 C22 170.8(8) . . . . ?
S1 C1 C6 C22 -6.3(12) . . . . ?
C3 C2 C7 C12 -95.2(10) . . . . ?
C1 C2 C7 C12 82.9(10) . . . . ?
C3 C2 C7 C8 89.5(11) . . . . ?
C1 C2 C7 C8 -92.4(10) . . . . ?
C3 C2 C7 U1 174.9(7) . . . . ?
C1 C2 C7 U1 -7.1(11) . . . . ?
C12 C7 C8 C9 20.5(12) . . . . ?
C2 C7 C8 C9 -164.3(8) . . . . ?
U1 C7 C8 C9 75.7(7) . . . . ?
C12 C7 C8 C13 173.9(8) . . . . ?
C2 C7 C8 C13 -10.9(13) . . . . ?
U1 C7 C8 C13 -130.9(8) . . . . ?
C12 C7 C8 U1 -55.2(8) . . . . ?
C2 C7 C8 U1 120.0(7) . . . . ?
C7 C8 C9 C10 -18.0(13) . . . . ?
C13 C8 C9 C10 -173.4(8) . . . . ?
U1 C8 C9 C10 56.9(9) . . . . ?
C7 C8 C9 U1 -74.9(7) . . . . ?
C13 C8 C9 U1 129.7(8) . . . . ?
C8 C9 C10 C11 -4.7(14) . . . . ?
U1 C9 C10 C11 48.2(8) . . . . ?
C8 C9 C10 C16 172.7(9) . . . . ?
U1 C9 C10 C16 -134.4(9) . . . . ?
C8 C9 C10 U1 -52.9(8) . . . . ?
C9 C10 C11 C12 25.0(12) . . . . ?
C16 C10 C11 C12 -152.6(8) . . . . ?
U1 C10 C11 C12 77.6(7) . . . . ?
C9 C10 C11 U1 -52.6(8) . . . . ?
C16 C10 C11 U1 129.9(8) . . . . ?
C8 C7 C12 C11 -0.8(13) . . . . ?
C2 C7 C12 C11 -176.1(7) . . . . ?
U1 C7 C12 C11 -53.7(7) . . . . ?
C8 C7 C12 C19 -179.9(8) . . . . ?
C2 C7 C12 C19 4.8(12) . . . . ?
U1 C7 C12 C19 127.3(8) . . . . ?
C8 C7 C12 U1 52.8(7) . . . . ?
C2 C7 C12 U1 -122.5(7) . . . . ?
C10 C11 C12 C7 -22.5(12) . . . . ?
U1 C11 C12 C7 57.9(8) . . . . ?
C10 C11 C12 C19 156.5(8) . . . . ?
U1 C11 C12 C19 -123.1(7) . . . . ?
C10 C11 C12 U1 -80.4(7) . . . . ?
C9 C8 C13 C15 80.5(11) . . . . ?
C7 C8 C13 C15 -72.2(11) . . . . ?
U1 C8 C13 C15 -178.4(6) . . . . ?
C9 C8 C13 C14 -143.2(10) . . . . ?
C7 C8 C13 C14 64.1(13) . . . . ?
U1 C8 C13 C14 -42.1(12) . . . . ?
C9 C10 C16 C17 -2.2(15) . . . . ?
C11 C10 C16 C17 175.2(11) . . . . ?
U1 C10 C16 C17 -102.9(12) . . . . ?
C9 C10 C16 C18 -120.8(11) . . . . ?
C11 C10 C16 C18 56.6(12) . . . . ?
U1 C10 C16 C18 138.5(9) . . . . ?
C7 C12 C19 C21 92.6(10) . . . . ?
C11 C12 C19 C21 -86.5(11) . . . . ?
U1 C12 C19 C21 -170.0(6) . . . . ?
C7 C12 C19 C20 -142.4(8) . . . . ?
C11 C12 C19 C20 38.5(11) . . . . ?
U1 C12 C19 C20 -44.9(10) . . . . ?
C5 C6 C22 C27 -105.9(10) . . . . ?
C1 C6 C22 C27 77.1(11) . . . . ?
C5 C6 C22 C23 74.7(11) . . . . ?
C1 C6 C22 C23 -102.3(10) . . . . ?
C5 C6 C22 K1 157.0(7) . . . . ?
C1 C6 C22 K1 -20.0(10) . . . . ?
C27 C22 C23 C24 2.9(12) . . . . ?
C6 C22 C23 C24 -177.7(7) . . . . ?
K1 C22 C23 C24 75.9(7) . . . . ?
C27 C22 C23 C28 -175.7(8) . . . . ?
C6 C22 C23 C28 3.7(12) . . . . ?
K1 C22 C23 C28 -102.7(8) . . . . ?
C27 C22 C23 K1 -73.0(8) . . . . ?
C6 C22 C23 K1 106.4(7) . . . . ?
C22 C23 C24 C25 -2.5(13) . . . . ?
C28 C23 C24 C25 176.1(8) . . . . ?
K1 C23 C24 C25 74.2(8) . . . . ?
C22 C23 C24 K1 -76.7(7) . . . . ?
C28 C23 C24 K1 101.9(8) . . . . ?
C23 C24 C25 C26 0.7(13) . . . . ?
K1 C24 C25 C26 69.1(8) . . . . ?
C23 C24 C25 C31 177.4(8) . . . . ?
K1 C24 C25 C31 -114.1(8) . . . . ?
C23 C24 C25 K1 -68.4(8) . . . . ?
C24 C25 C26 C27 0.8(13) . . . . ?
C31 C25 C26 C27 -176.0(8) . . . . ?
K1 C25 C26 C27 64.3(8) . . . . ?
C23 C22 C27 C26 -1.5(13) . . . . ?
C6 C22 C27 C26 179.1(8) . . . . ?
K1 C22 C27 C26 -68.3(7) . . . . ?
C23 C22 C27 C34 -177.0(8) . . . . ?
C6 C22 C27 C34 3.6(13) . . . . ?
K1 C22 C27 C34 116.2(8) . . . . ?
C25 C26 C27 C22 -0.4(13) . . . . ?
C25 C26 C27 C34 175.3(8) . . . . ?
C24 C23 C28 C30 37.7(13) . . . . ?
C22 C23 C28 C30 -143.8(9) . . . . ?
K1 C23 C28 C30 125.8(8) . . . . ?
C24 C23 C28 C29 -89.4(10) . . . . ?
C22 C23 C28 C29 89.1(10) . . . . ?
K1 C23 C28 C29 -1.2(8) . . . . ?
C24 C25 C31 C32 118.6(11) . . . . ?
C26 C25 C31 C32 -64.7(12) . . . . ?
K1 C25 C31 C32 33.4(11) . . . . ?
C24 C25 C31 C33 -118.0(12) . . . . ?
C26 C25 C31 C33 58.7(13) . . . . ?
K1 C25 C31 C33 156.8(8) . . . . ?
C22 C27 C34 C35 -138.8(9) . . . . ?
C26 C27 C34 C35 45.8(12) . . . . ?
C22 C27 C34 C36 96.6(10) . . . . ?
C26 C27 C34 C36 -78.9(11) . . . . ?
U1 S2 C37 C42 176.0(6) . . . . ?
K1 S2 C37 C42 33.9(8) . . . . ?
U1 S2 C37 C38 0.6(7) . . . . ?
K1 S2 C37 C38 -141.5(6) . . . . ?
C42 C37 C38 C39 4.6(12) . . . . ?
S2 C37 C38 C39 -179.8(7) . . . . ?
C42 C37 C38 C43 -171.6(7) . . . . ?
S2 C37 C38 C43 3.9(11) . . . . ?
C37 C38 C39 C40 0.2(13) . . . . ?
C43 C38 C39 C40 176.3(8) . . . . ?
C38 C39 C40 C41 -3.4(14) . . . . ?
C39 C40 C41 C42 1.6(14) . . . . ?
C40 C41 C42 C37 3.4(14) . . . . ?
C40 C41 C42 C58 -171.8(8) . . . . ?
C38 C37 C42 C41 -6.5(12) . . . . ?
S2 C37 C42 C41 178.0(7) . . . . ?
C38 C37 C42 C58 168.7(7) . . . . ?
S2 C37 C42 C58 -6.7(11) . . . . ?
C39 C38 C43 C48 -93.7(10) . . . . ?
C37 C38 C43 C48 82.5(10) . . . . ?
C39 C38 C43 C44 87.9(11) . . . . ?
C37 C38 C43 C44 -95.9(10) . . . . ?
C39 C38 C43 U1 176.6(6) . . . . ?
C37 C38 C43 U1 -7.2(10) . . . . ?
C48 C43 C44 C45 8.6(13) . . . . ?
C38 C43 C44 C45 -173.1(8) . . . . ?
U1 C43 C44 C45 66.9(8) . . . . ?
C48 C43 C44 C49A 178.4(10) . . . . ?
C38 C43 C44 C49A -3.2(16) . . . . ?
U1 C43 C44 C49A -123.3(12) . . . . ?
C48 C43 C44 C49 177.8(8) . . . . ?
C38 C43 C44 C49 -3.8(12) . . . . ?
U1 C43 C44 C49 -123.8(7) . . . . ?
C48 C43 C44 U1 -58.4(7) . . . . ?
C38 C43 C44 U1 120.0(7) . . . . ?
C43 C44 C45 C46 -2.8(15) . . . . ?
C49A C44 C45 C46 -175.2(10) . . . . ?
C49 C44 C45 C46 -170.0(10) . . . . ?
U1 C44 C45 C46 66.1(9) . . . . ?
C43 C44 C45 U1 -68.9(8) . . . . ?
C49A C44 C45 U1 118.7(8) . . . . ?
C49 C44 C45 U1 123.9(11) . . . . ?
C44 C45 C46 C47 -7.0(15) . . . . ?
U1 C45 C46 C47 57.0(9) . . . . ?
C44 C45 C46 C52 168.0(10) . . . . ?
U1 C45 C46 C52 -127.9(9) . . . . ?
C44 C45 C46 U1 -64.0(9) . . . . ?
C45 C46 C47 C48 11.1(14) . . . . ?
C52 C46 C47 C48 -163.9(9) . . . . ?
U1 C46 C47 C48 68.3(8) . . . . ?
C45 C46 C47 U1 -57.1(9) . . . . ?
C52 C46 C47 U1 127.8(9) . . . . ?
C44 C43 C48 C47 -4.5(13) . . . . ?
C38 C43 C48 C47 177.1(8) . . . . ?
U1 C43 C48 C47 -61.7(8) . . . . ?
C44 C43 C48 C55 -179.1(8) . . . . ?
C38 C43 C48 C55 2.5(12) . . . . ?
U1 C43 C48 C55 123.7(8) . . . . ?
C44 C43 C48 U1 57.3(7) . . . . ?
C38 C43 C48 U1 -121.2(7) . . . . ?
C46 C47 C48 C43 -5.6(14) . . . . ?
U1 C47 C48 C43 63.8(8) . . . . ?
C46 C47 C48 C55 169.1(8) . . . . ?
U1 C47 C48 C55 -121.4(7) . . . . ?
C46 C47 C48 U1 -69.4(8) . . . . ?
C45 C44 C49 C51 60.2(16) . . . . ?
C43 C44 C49 C51 -107.5(11) . . . . ?
U1 C44 C49 C51 160.3(7) . . . . ?
C45 C44 C49 C50 -58.8(15) . . . . ?
C43 C44 C49 C50 133.5(11) . . . . ?
U1 C44 C49 C50 41.3(14) . . . . ?
C45 C44 C49A C51 95.1(14) . . . . ?
C43 C44 C49A C51 -75.4(17) . . . . ?
U1 C44 C49A C51 178.4(8) . . . . ?
C45 C44 C49A C50A -143.2(14) . . . . ?
C43 C44 C49A C50A 46.3(18) . . . . ?
U1 C44 C49A C50A -59.8(17) . . . . ?
C45 C46 C52 C53 169.1(10) . . . . ?
C47 C46 C52 C53 -16.0(14) . . . . ?
U1 C46 C52 C53 76.0(11) . . . . ?
C45 C46 C52 C54 -65.4(12) . . . . ?
C47 C46 C52 C54 109.5(12) . . . . ?
U1 C46 C52 C54 -158.4(7) . . . . ?
C43 C48 C55 C57 95.2(10) . . . . ?
C47 C48 C55 C57 -79.6(11) . . . . ?
U1 C48 C55 C57 -168.3(7) . . . . ?
C43 C48 C55 C56 -140.2(8) . . . . ?
C47 C48 C55 C56 45.1(11) . . . . ?
U1 C48 C55 C56 -43.7(9) . . . . ?
C41 C42 C58 C63 -102.4(10) . . . . ?
C37 C42 C58 C63 82.3(10) . . . . ?
C41 C42 C58 C59 78.8(10) . . . . ?
C37 C42 C58 C59 -96.5(9) . . . . ?
C41 C42 C58 K1 155.8(6) . . . . ?
C37 C42 C58 K1 -19.4(9) . . . . ?
C63 C58 C59 C60 0.3(12) . . . . ?
C42 C58 C59 C60 179.1(7) . . . . ?
K1 C58 C59 C60 72.2(6) . . . . ?
C63 C58 C59 C64 -179.1(8) . . . . ?
C42 C58 C59 C64 -0.2(11) . . . . ?
K1 C58 C59 C64 -107.1(8) . . . . ?
C63 C58 C59 K1 -72.0(8) . . . . ?
C42 C58 C59 K1 106.9(6) . . . . ?
C58 C59 C60 C61 -0.9(12) . . . . ?
C64 C59 C60 C61 178.5(8) . . . . ?
K1 C59 C60 C61 78.6(8) . . . . ?
C58 C59 C60 K1 -79.5(6) . . . . ?
C64 C59 C60 K1 99.8(7) . . . . ?
C59 C60 C61 C62 1.5(13) . . . . ?
K1 C60 C61 C62 76.2(8) . . . . ?
C59 C60 C61 C67 -179.1(8) . . . . ?
K1 C60 C61 C67 -104.4(7) . . . . ?
C59 C60 C61 K1 -74.7(8) . . . . ?
C60 C61 C62 C63 -1.6(14) . . . . ?
C67 C61 C62 C63 179.1(8) . . . . ?
K1 C61 C62 C63 64.1(9) . . . . ?
C59 C58 C63 C62 -0.3(13) . . . . ?
C42 C58 C63 C62 -179.1(8) . . . . ?
K1 C58 C63 C62 -62.4(8) . . . . ?
C59 C58 C63 C70 -178.1(8) . . . . ?
C42 C58 C63 C70 3.1(13) . . . . ?
K1 C58 C63 C70 119.8(9) . . . . ?
C61 C62 C63 C58 1.0(14) . . . . ?
C61 C62 C63 C70 178.8(9) . . . . ?
C60 C59 C64 C65 -63.1(11) . . . . ?
C58 C59 C64 C65 116.3(10) . . . . ?
K1 C59 C64 C65 18.9(9) . . . . ?
C60 C59 C64 C66 62.1(12) . . . . ?
C58 C59 C64 C66 -118.6(10) . . . . ?
K1 C59 C64 C66 144.1(9) . . . . ?
C60 C61 C67 C69 -106.0(10) . . . . ?
C62 C61 C67 C69 73.4(11) . . . . ?
K1 C61 C67 C69 175.4(6) . . . . ?
C60 C61 C67 C68 130.6(9) . . . . ?
C62 C61 C67 C68 -50.1(12) . . . . ?
K1 C61 C67 C68 52.0(9) . . . . ?
C58 C63 C70 C71 97.9(11) . . . . ?
C62 C63 C70 C71 -79.8(11) . . . . ?
C58 C63 C70 C72 -136.8(10) . . . . ?
C62 C63 C70 C72 45.5(13) . . . . ?
