#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305459.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_4305459
loop_
_publ_author_name
'Jean-Claude Berthet'
'Pierre Thuéry'
'Jean-Pierre Dognon'
'Denis Guillaneux'
'Michel Ephritikhine'
_publ_contact_author_address
;
      CEA/Saclay, SCM (CNRS URA 331)
      Bât. 125
      91191 Gif-sur-Yvette
      France
;
_publ_contact_author_email       jean-claude.berthet@cea.fr
_publ_contact_author_fax         '33 1 69 08 66 40'
_publ_contact_author_name        'J. C. Berthet'
_publ_contact_author_phone       '33 01 69 08 64 36'
_publ_section_title
;
Sterically Congested Uranyl Complexes with Seven-Coordination of the
UO2 Unit: the Peculiar Ligation Mode of Nitrate in [UO2(NO3)2(Rbtp)]
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6850
_journal_page_last               6862
_journal_paper_doi               10.1021/ic8004486
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C69 H82 F3 N21 O15 S U2'
_chemical_formula_weight         2010.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.311(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6734(8)
_cell_length_b                   29.3252(17)
_cell_length_c                   18.0981(8)
_cell_measurement_reflns_used    201334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.05
_cell_volume                     7932.3(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and five ω scans with 2° steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            201334
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.187
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.288
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         15037
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0872P)²+6.5514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                10137
_reflns_number_total             15037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8004486.file003_1.cif
_cod_data_source_block           7.2MeCN
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4305459
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.01294(2) 0.872768(11) 0.243572(17) 0.02663(11) Uani 1 1 d . . .
U2 U 0.02174(2) 0.729905(12) 0.240189(19) 0.03401(12) Uani 1 1 d . . .
S1 S 0.01104(17) 0.94152(9) 0.75515(15) 0.0453(6) Uani 1 1 d . . .
O1 O -0.0959(4) 0.7271(2) 0.1926(4) 0.0409(16) Uani 1 1 d . . .
O2 O 0.1390(4) 0.7285(2) 0.2727(3) 0.0358(15) Uani 1 1 d . . .
O3 O 0.0117(5) 0.7710(3) 0.1121(4) 0.059(2) Uani 1 1 d . . .
O4 O 0.0089(5) 0.6982(2) 0.1025(4) 0.0533(19) Uani 1 1 d . . .
O5 O -0.0003(7) 0.7400(3) -0.0008(5) 0.091(3) Uani 1 1 d . . .
O6 O 0.0139(4) 0.6435(2) 0.2171(4) 0.0430(16) Uani 1 1 d . . .
O7 O 0.0305(4) 0.6661(2) 0.3367(4) 0.0434(16) Uani 1 1 d . . .
O8 O 0.0128(5) 0.5938(2) 0.3077(5) 0.0594(19) Uani 1 1 d . . .
O9 O 0.0973(4) 0.7519(2) 0.3935(4) 0.0433(16) Uani 1 1 d . . .
O10 O -0.0449(4) 0.7509(2) 0.3557(4) 0.0477(17) Uani 1 1 d . . .
O11 O 0.0458(5) 0.7723(3) 0.4805(4) 0.069(2) Uani 1 1 d . . .
O12 O 0.0175(4) 0.8059(2) 0.2502(3) 0.0346(15) Uani 1 1 d . . .
O13 O -0.0548(5) 0.9451(3) 0.7833(4) 0.079(3) Uani 1 1 d . . .
O14 O -0.0018(6) 0.9671(3) 0.6857(4) 0.073(2) Uani 1 1 d . . .
O15 O 0.1010(5) 0.9430(3) 0.8215(5) 0.081(3) Uani 1 1 d . . .
N1 N 0.0073(6) 0.7373(3) 0.0700(5) 0.058(2) Uani 1 1 d . . .
N2 N 0.0176(5) 0.6330(3) 0.2860(5) 0.0384(18) Uani 1 1 d . . .
N3 N 0.0328(5) 0.7585(3) 0.4116(5) 0.0415(19) Uani 1 1 d . . .
N4 N 0.3537(8) 0.9075(4) 0.3183(8) 0.092(4) Uani 1 1 d . . .
N5 N 0.5694(12) 0.8745(5) 0.1427(10) 0.138(6) Uani 1 1 d . . .
F1 F 0.0611(7) 0.8752(3) 0.6899(5) 0.109(3) Uani 1 1 d . . .
F2 F 0.0174(6) 0.8537(3) 0.7792(6) 0.114(3) Uani 1 1 d . . .
F3 F -0.0794(6) 0.8753(3) 0.6604(5) 0.110(3) Uani 1 1 d . . .
C1 C 0.0033(9) 0.8838(6) 0.7225(8) 0.086(4) Uani 1 1 d . . .
C2 C 0.4156(11) 0.8887(5) 0.3681(10) 0.082(4) Uani 1 1 d . . .
C3 C 0.4927(10) 0.8638(5) 0.4317(10) 0.106(5) Uani 1 1 d . . .
H3A H 0.4787 0.8320 0.4292 0.158 Uiso 1 1 calc R . .
H3B H 0.5051 0.8755 0.4852 0.158 Uiso 1 1 calc R . .
H3C H 0.5442 0.8680 0.4218 0.158 Uiso 1 1 calc R . .
C4 C 0.5328(11) 0.8589(5) 0.0778(10) 0.089(4) Uani 1 1 d . . .
C5 C 0.4940(11) 0.8391(6) 0.0018(9) 0.106(5) Uani 1 1 d . . .
H5A H 0.4893 0.8068 0.0077 0.160 Uiso 1 1 calc R . .
H5B H 0.5299 0.8449 -0.0265 0.160 Uiso 1 1 calc R . .
H5C H 0.4353 0.8517 -0.0293 0.160 Uiso 1 1 calc R . .
N1A N -0.1393(5) 0.8464(2) 0.2390(4) 0.0323(17) Uani 1 1 d . . .
N2A N -0.1167(4) 0.8549(2) 0.1020(4) 0.0317(17) Uani 1 1 d . . .
N3A N 0.0126(4) 0.9130(2) 0.1167(4) 0.0299(16) Uani 1 1 d . . .
N4A N 0.1172(4) 0.9438(2) 0.2709(4) 0.0293(16) Uani 1 1 d . . .
N5A N -0.1565(5) 0.8481(2) 0.3051(4) 0.0354(18) Uani 1 1 d . . .
N6A N -0.2475(5) 0.7884(2) 0.1772(4) 0.0345(17) Uani 1 1 d . . .
N7A N 0.1678(4) 0.9577(2) 0.3483(4) 0.0306(16) Uani 1 1 d . . .
N8A N 0.1958(5) 0.9922(3) 0.2195(4) 0.0405(19) Uani 1 1 d . . .
C1A C -0.1897(6) 0.8194(3) 0.1761(5) 0.035(2) Uani 1 1 d . . .
C2A C -0.1803(5) 0.8254(3) 0.0982(5) 0.034(2) Uani 1 1 d . . .
C3A C -0.2341(7) 0.8020(3) 0.0279(6) 0.045(3) Uani 1 1 d . . .
H3D H -0.2764 0.7814 0.0282 0.054 Uiso 1 1 calc R . .
C4A C -0.2249(7) 0.8092(3) -0.0429(6) 0.047(3) Uani 1 1 d . . .
H4A H -0.2592 0.7931 -0.0909 0.056 Uiso 1 1 calc R . .
C5A C -0.1626(6) 0.8414(3) -0.0405(5) 0.042(2) Uani 1 1 d . . .
H5D H -0.1571 0.8483 -0.0882 0.051 Uiso 1 1 calc R . .
C6A C -0.1083(6) 0.8633(3) 0.0332(5) 0.035(2) Uani 1 1 d . . .
C7A C -0.0397(6) 0.8974(3) 0.0409(5) 0.035(2) Uani 1 1 d . . .
C8A C -0.0311(6) 0.9140(4) -0.0281(5) 0.044(2) Uani 1 1 d . . .
H8A H -0.0692 0.9035 -0.0806 0.053 Uiso 1 1 calc R . .
C9A C 0.0332(6) 0.9456(3) -0.0185(5) 0.044(2) Uani 1 1 d . . .
H9A H 0.0409 0.9562 -0.0634 0.053 Uiso 1 1 calc R . .
C10A C 0.0867(6) 0.9615(4) 0.0605(5) 0.045(2) Uani 1 1 d . . .
H10A H 0.1299 0.9837 0.0691 0.054 Uiso 1 1 calc R . .
C11A C 0.0756(5) 0.9444(3) 0.1260(5) 0.033(2) Uani 1 1 d . . .
C12A C 0.1318(6) 0.9611(3) 0.2100(5) 0.032(2) Uani 1 1 d . . .
C13A C -0.2163(6) 0.8189(3) 0.3082(6) 0.036(2) Uani 1 1 d . . .
C14A C -0.2569(6) 0.7857(3) 0.2466(6) 0.036(2) Uani 1 1 d . . .
C15A C -0.3084(6) 0.7459(3) 0.2554(6) 0.041(2) Uani 1 1 d . . .
C16A C -0.3071(8) 0.7466(4) 0.3387(7) 0.057(3) Uani 1 1 d . . .
H16A H -0.3559 0.7278 0.3367 0.069 Uiso 1 1 calc R . .
H16B H -0.2517 0.7327 0.3779 0.069 Uiso 1 1 calc R . .
C17A C -0.3147(9) 0.7922(4) 0.3696(8) 0.071(4) Uani 1 1 d . . .
H17A H -0.3162 0.7885 0.4222 0.086 Uiso 1 1 calc R . .
H17B H -0.3712 0.8055 0.3316 0.086 Uiso 1 1 calc R . .
C18A C -0.2388(7) 0.8259(3) 0.3809(6) 0.046(2) Uani 1 1 d . . .
C19A C -0.2609(8) 0.7013(4) 0.2499(8) 0.068(3) Uani 1 1 d . . .
H19A H -0.2630 0.6989 0.1962 0.102 Uiso 1 1 calc R . .
H19B H -0.2907 0.6755 0.2593 0.102 Uiso 1 1 calc R . .
H19C H -0.1997 0.7018 0.2909 0.102 Uiso 1 1 calc R . .
C20A C -0.4040(6) 0.7465(4) 0.1857(6) 0.052(3) Uani 1 1 d . . .
H20A H -0.4334 0.7740 0.1888 0.077 Uiso 1 1 calc R . .
H20B H -0.4364 0.7206 0.1911 0.077 Uiso 1 1 calc R . .
H20C H -0.4021 0.7451 0.1335 0.077 Uiso 1 1 calc R . .
C21A C -0.1545(8) 0.8185(4) 0.4610(6) 0.064(3) Uani 1 1 d . . .
H21A H -0.1101 0.8405 0.4651 0.096 Uiso 1 1 calc R . .
H21B H -0.1320 0.7883 0.4615 0.096 Uiso 1 1 calc R . .
H21C H -0.1683 0.8221 0.5068 0.096 Uiso 1 1 calc R . .
C22A C -0.2736(8) 0.8741(3) 0.3779(7) 0.062(3) Uani 1 1 d . . .
H22A H -0.2899 0.8782 0.4221 0.093 Uiso 1 1 calc R . .
H22B H -0.3251 0.8789 0.3261 0.093 Uiso 1 1 calc R . .
H22C H -0.2277 0.8955 0.3836 0.093 Uiso 1 1 calc R . .
C23A C 0.2310(5) 0.9888(3) 0.3612(5) 0.031(2) Uani 1 1 d . . .
C24A C 0.2449(6) 1.0066(3) 0.2955(6) 0.040(2) Uani 1 1 d . . .
C25A C 0.3174(8) 1.0416(4) 0.3068(6) 0.066(4) Uani 1 1 d . . .
C26A C 0.3770(12) 1.0483(7) 0.3932(10) 0.139(7) Uani 1 1 d DU . .
H26A H 0.3987 1.0794 0.3990 0.167 Uiso 1 1 calc R . .
H26B H 0.4282 1.0286 0.4061 0.167 Uiso 1 1 calc R . .
C27A C 0.3479(9) 1.0410(5) 0.4590(7) 0.081(4) Uani 1 1 d D . .
H27A H 0.3203 1.0691 0.4645 0.098 Uiso 1 1 calc R . .
H27B H 0.4014 1.0366 0.5103 0.098 Uiso 1 1 calc R . .
C28A C 0.2851(6) 1.0030(4) 0.4513(6) 0.044(2) Uani 1 1 d . . .
C29A C 0.2731(9) 1.0842(5) 0.2604(10) 0.101(5) Uani 1 1 d U . .
H29A H 0.2215 1.0909 0.2689 0.152 Uiso 1 1 calc R . .
H29B H 0.2551 1.0798 0.2027 0.152 Uiso 1 1 calc R . .
H29C H 0.3145 1.1092 0.2801 0.152 Uiso 1 1 calc R . .
C30A C 0.3818(9) 1.0222(5) 0.2734(10) 0.098(5) Uani 1 1 d . . .
H30A H 0.4324 1.0422 0.2889 0.147 Uiso 1 1 calc R . .
H30B H 0.3509 1.0200 0.2145 0.147 Uiso 1 1 calc R . .
H30C H 0.4020 0.9925 0.2964 0.147 Uiso 1 1 calc R . .
C31A C 0.3354(8) 0.9609(4) 0.5016(6) 0.070(4) Uani 1 1 d . . .
H31A H 0.3776 0.9505 0.4825 0.105 Uiso 1 1 calc R . .
H31B H 0.2933 0.9370 0.4948 0.105 Uiso 1 1 calc R . .
H31C H 0.3666 0.9689 0.5588 0.105 Uiso 1 1 calc R . .
C32A C 0.2196(7) 1.0201(5) 0.4850(7) 0.075(4) Uani 1 1 d . . .
H32A H 0.1798 0.9958 0.4825 0.113 Uiso 1 1 calc R . .
H32B H 0.1854 1.0453 0.4522 0.113 Uiso 1 1 calc R . .
H32C H 0.2529 1.0298 0.5411 0.113 Uiso 1 1 calc R . .
N1B N 0.1600(4) 0.8488(2) 0.2343(4) 0.0339(17) Uani 1 1 d . . .
N2B N 0.1524(4) 0.8575(2) 0.3802(4) 0.0320(17) Uani 1 1 d . . .
N3B N 0.0155(4) 0.9087(2) 0.3739(4) 0.0287(16) Uani 1 1 d . . .
N4B N -0.0981(4) 0.9394(2) 0.2239(4) 0.0288(16) Uani 1 1 d . . .
N5B N 0.1655(5) 0.8482(3) 0.1624(4) 0.0381(18) Uani 1 1 d . . .
N6B N 0.2818(5) 0.7978(3) 0.2953(5) 0.042(2) Uani 1 1 d . . .
N7B N -0.1578(4) 0.9507(2) 0.1464(4) 0.0295(16) Uani 1 1 d . . .
N8B N -0.1843(5) 0.9777(3) 0.2797(5) 0.0384(18) Uani 1 1 d . . .
C1B C 0.2202(5) 0.8265(3) 0.2991(5) 0.034(2) Uani 1 1 d . . .
C2B C 0.2194(6) 0.8327(3) 0.3790(5) 0.036(2) Uani 1 1 d . . .
C3B C 0.2870(6) 0.8154(3) 0.4481(6) 0.046(3) Uani 1 1 d . . .
H3E H 0.3330 0.7988 0.4450 0.055 Uiso 1 1 calc R . .
C4B C 0.2860(7) 0.8228(4) 0.5238(6) 0.061(3) Uani 1 1 d . . .
H4B H 0.3308 0.8111 0.5722 0.073 Uiso 1 1 calc R . .
C5B C 0.2169(7) 0.8481(4) 0.5252(6) 0.051(3) Uani 1 1 d . . .
H5E H 0.2149 0.8539 0.5749 0.061 Uiso 1 1 calc R . .
C6B C 0.1506(6) 0.8649(3) 0.4522(5) 0.035(2) Uani 1 1 d . . .
C7B C 0.0753(6) 0.8939(3) 0.4496(5) 0.034(2) Uani 1 1 d . . .
C8B C 0.0688(6) 0.9072(3) 0.5203(5) 0.044(2) Uani 1 1 d . . .
H8B H 0.1096 0.8962 0.5714 0.052 Uiso 1 1 calc R . .
C9B C 0.0019(6) 0.9368(4) 0.5149(5) 0.046(3) Uani 1 1 d . . .
H9B H -0.0028 0.9460 0.5620 0.056 Uiso 1 1 calc R . .
C10B C -0.0574(6) 0.9522(3) 0.4384(5) 0.037(2) Uani 1 1 d . . .
H10B H -0.1027 0.9724 0.4331 0.044 Uiso 1 1 calc R . .
C11B C -0.0493(5) 0.9378(3) 0.3699(5) 0.031(2) Uani 1 1 d . . .
C12B C -0.1139(5) 0.9531(3) 0.2865(5) 0.031(2) Uani 1 1 d . . .
C13B C 0.2289(6) 0.8228(3) 0.1573(6) 0.046(2) Uani 1 1 d . . .
C14B C 0.2834(6) 0.7936(3) 0.2229(6) 0.044(3) Uani 1 1 d . . .
C15B C 0.3428(6) 0.7565(4) 0.2152(7) 0.054(3) Uani 1 1 d . . .
C16B C 0.3592(9) 0.7673(5) 0.1392(7) 0.093(5) Uani 1 1 d DU . .
H16C H 0.4124 0.7862 0.1585 0.112 Uiso 1 1 calc R . .
H16D H 0.3739 0.7387 0.1211 0.112 Uiso 1 1 calc R . .
C17B C 0.2902(10) 0.7898(5) 0.0654(9) 0.106(5) Uani 1 1 d DU . .
H17C H 0.3189 0.8012 0.0327 0.128 Uiso 1 1 calc R . .
H17D H 0.2475 0.7668 0.0326 0.128 Uiso 1 1 calc R . .
C18B C 0.2402(7) 0.8274(5) 0.0785(7) 0.064(3) Uani 1 1 d . . .
C19B C 0.2928(12) 0.7129(6) 0.2029(12) 0.131(6) Uani 1 1 d U . .
H19D H 0.3234 0.6891 0.1890 0.197 Uiso 1 1 calc R . .
H19E H 0.2336 0.7164 0.1590 0.197 Uiso 1 1 calc R . .
H19F H 0.2891 0.7049 0.2527 0.197 Uiso 1 1 calc R . .
C20B C 0.4320(8) 0.7551(5) 0.2864(7) 0.087(5) Uani 1 1 d . . .
H20D H 0.4609 0.7841 0.2920 0.130 Uiso 1 1 calc R . .
H20E H 0.4674 0.7317 0.2781 0.130 Uiso 1 1 calc R . .
H20F H 0.4256 0.7487 0.3356 0.130 Uiso 1 1 calc R . .
C21B C 0.1483(10) 0.8266(6) 0.0024(9) 0.114(5) Uani 1 1 d U . .
H21D H 0.1560 0.8320 -0.0464 0.171 Uiso 1 1 calc R . .
H21E H 0.1108 0.8500 0.0077 0.171 Uiso 1 1 calc R . .
H21F H 0.1207 0.7974 -0.0015 0.171 Uiso 1 1 calc R . .
C22B C 0.2834(10) 0.8740(4) 0.0810(8) 0.084(4) Uani 1 1 d U . .
H22D H 0.3447 0.8734 0.1219 0.127 Uiso 1 1 calc R . .
H22E H 0.2516 0.8972 0.0948 0.127 Uiso 1 1 calc R . .
H22F H 0.2808 0.8804 0.0280 0.127 Uiso 1 1 calc R . .
C23B C -0.2290(5) 0.9755(3) 0.1367(5) 0.036(2) Uani 1 1 d . . .
C24B C -0.2418(5) 0.9904(3) 0.2053(5) 0.031(2) Uani 1 1 d . . .
C25B C -0.3201(6) 1.0201(3) 0.1974(6) 0.040(2) Uani 1 1 d . . .
C26B C -0.3866(9) 1.0268(5) 0.1110(7) 0.089(4) Uani 1 1 d DU . .
H26C H -0.4141 1.0564 0.1073 0.107 Uiso 1 1 calc R . .
H26D H -0.4332 1.0041 0.0985 0.107 Uiso 1 1 calc R . .
C27B C -0.3563(8) 1.0245(5) 0.0455(7) 0.085(4) Uani 1 1 d DU . .
H27C H -0.3269 1.0531 0.0462 0.102 Uiso 1 1 calc R . .
H27D H -0.4092 1.0228 -0.0069 0.102 Uiso 1 1 calc R . .
C28B C -0.2933(6) 0.9860(4) 0.0472(5) 0.044(2) Uani 1 1 d . . .
C29B C -0.2827(8) 1.0657(4) 0.2371(9) 0.082(4) Uani 1 1 d . . .
H29D H -0.2495 1.0792 0.2108 0.122 Uiso 1 1 calc R . .
H29E H -0.2440 1.0614 0.2946 0.122 Uiso 1 1 calc R . .
H29F H -0.3311 1.0856 0.2309 0.122 Uiso 1 1 calc R . .
C30B C -0.3681(8) 0.9977(4) 0.2424(8) 0.073(4) Uani 1 1 d . . .
H30D H -0.4145 1.0176 0.2411 0.109 Uiso 1 1 calc R . .
H30E H -0.3262 0.9919 0.2986 0.109 Uiso 1 1 calc R . .
H30F H -0.3941 0.9694 0.2159 0.109 Uiso 1 1 calc R . .
C31B C -0.3408(8) 0.9416(4) 0.0068(6) 0.081(4) Uani 1 1 d . . .
H31D H -0.3793 0.9470 -0.0505 0.122 Uiso 1 1 calc R . .
H31E H -0.3757 0.9311 0.0337 0.122 Uiso 1 1 calc R . .
H31F H -0.2971 0.9190 0.0118 0.122 Uiso 1 1 calc R . .
C32B C -0.2451(7) 1.0036(4) 0.0000(6) 0.068(4) Uani 1 1 d . . .
H32D H -0.2877 1.0103 -0.0555 0.102 Uiso 1 1 calc R . .
H32E H -0.2038 0.9810 -0.0004 0.102 Uiso 1 1 calc R . .
H32F H -0.2130 1.0309 0.0259 0.102 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O12 U1 N3B 111.6(2) . . ?
O12 U1 N2A 81.3(2) . . ?
N3B U1 N2A 131.7(2) . . ?
O12 U1 N2B 76.9(2) . . ?
N3B U1 N2B 63.1(2) . . ?
N2A U1 N2B 157.7(2) . . ?
O12 U1 N3A 119.8(2) . . ?
N3B U1 N3A 128.5(2) . . ?
N2A U1 N3A 62.4(2) . . ?
N2B U1 N3A 125.4(2) . . ?
O12 U1 N4B 139.7(2) . . ?
N3B U1 N4B 62.6(2) . . ?
N2A U1 N4B 77.5(2) . . ?
N2B U1 N4B 123.1(2) . . ?
N3A U1 N4B 79.3(2) . . ?
O12 U1 N4A 141.2(2) . . ?
N3B U1 N4A 76.1(2) . . ?
N2A U1 N4A 123.1(2) . . ?
N2B U1 N4A 73.4(2) . . ?
N3A U1 N4A 62.8(2) . . ?
N4B U1 N4A 78.5(2) . . ?
O12 U1 N1A 73.6(2) . . ?
N3B U1 N1A 76.8(2) . . ?
N2A U1 N1A 62.2(2) . . ?
N2B U1 N1A 115.4(2) . . ?
N3A U1 N1A 119.2(2) . . ?
N4B U1 N1A 66.2(2) . . ?
N4A U1 N1A 142.6(2) . . ?
O12 U1 N1B 74.0(2) . . ?
N3B U1 N1B 122.2(2) . . ?
N2A U1 N1B 106.2(2) . . ?
N2B U1 N1B 62.8(2) . . ?
N3A U1 N1B 72.5(2) . . ?
N4B U1 N1B 145.0(2) . . ?
N4A U1 N1B 70.4(2) . . ?
N1A U1 N1B 146.9(2) . . ?
O1 U2 O2 170.4(3) . . ?
O1 U2 O12 91.0(2) . . ?
O2 U2 O12 93.8(2) . . ?
O1 U2 O7 90.8(2) . . ?
O2 U2 O7 92.0(2) . . ?
O12 U2 O7 132.6(2) . . ?
O1 U2 O3 88.1(3) . . ?
O2 U2 O3 86.1(3) . . ?
O12 U2 O3 67.2(2) . . ?
O7 U2 O3 160.2(2) . . ?
O1 U2 O6 84.8(2) . . ?
O2 U2 O6 90.0(2) . . ?
O12 U2 O6 175.01(19) . . ?
O7 U2 O6 50.31(19) . . ?
O3 U2 O6 109.9(2) . . ?
O1 U2 O9 116.5(2) . . ?
O2 U2 O9 73.0(2) . . ?
O12 U2 O9 71.4(2) . . ?
O7 U2 O9 65.7(2) . . ?
O3 U2 O9 131.7(2) . . ?
O6 U2 O9 112.9(2) . . ?
O1 U2 O4 85.0(3) . . ?
O2 U2 O4 85.4(2) . . ?
O12 U2 O4 116.4(2) . . ?
O7 U2 O4 110.9(2) . . ?
O3 U2 O4 49.3(2) . . ?
O6 U2 O4 60.6(2) . . ?
O9 U2 O4 157.7(2) . . ?
O1 U2 O10 69.8(2) . . ?
O2 U2 O10 119.6(2) . . ?
O12 U2 O10 71.8(2) . . ?
O7 U2 O10 64.7(2) . . ?
O3 U2 O10 132.7(2) . . ?
O6 U2 O10 109.1(2) . . ?
O9 U2 O10 46.72(19) . . ?
O4 U2 O10 154.0(2) . . ?
O14 S1 O13 117.0(5) . . ?
O14 S1 O15 114.8(5) . . ?
O13 S1 O15 112.8(5) . . ?
O14 S1 C1 104.6(6) . . ?
O13 S1 C1 103.8(6) . . ?
O15 S1 C1 101.5(6) . . ?
N1 O3 U2 98.4(6) . . ?
N1 O4 U2 95.6(6) . . ?
N2 O6 U2 95.9(5) . . ?
N2 O7 U2 97.3(5) . . ?
N3 O9 U2 104.5(5) . . ?
N3 O10 U2 91.8(5) . . ?
U1 O12 U2 172.0(3) . . ?
O3 N1 O5 122.9(10) . . ?
O3 N1 O4 116.8(8) . . ?
O5 N1 O4 120.4(10) . . ?
O8 N2 O6 124.2(8) . . ?
O8 N2 O7 119.6(8) . . ?
O6 N2 O7 116.1(7) . . ?
O11 N3 O10 121.8(8) . . ?
O11 N3 O9 121.4(8) . . ?
O10 N3 O9 116.8(7) . . ?
F2 C1 F1 107.7(14) . . ?
F2 C1 F3 106.9(12) . . ?
F1 C1 F3 105.2(11) . . ?
F2 C1 S1 115.2(11) . . ?
F1 C1 S1 111.1(10) . . ?
F3 C1 S1 110.3(11) . . ?
N4 C2 C3 178.5(18) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N5 C4 C5 177(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1A N1A N5A 118.6(7) . . ?
C1A N1A U1 115.9(6) . . ?
N5A N1A U1 123.0(5) . . ?
C6A N2A C2A 118.5(7) . . ?
C6A N2A U1 120.2(5) . . ?
C2A N2A U1 118.5(5) . . ?
C7A N3A C11A 118.6(7) . . ?
C7A N3A U1 119.9(6) . . ?
C11A N3A U1 120.4(5) . . ?
C12A N4A N7A 119.2(7) . . ?
C12A N4A U1 119.8(5) . . ?
N7A N4A U1 119.9(5) . . ?
C13A N5A N1A 118.0(7) . . ?
C1A N6A C14A 116.2(8) . . ?
C23A N7A N4A 118.3(7) . . ?
C24A N8A C12A 115.8(8) . . ?
N6A C1A N1A 125.4(8) . . ?
N6A C1A C2A 118.2(8) . . ?
N1A C1A C2A 116.4(8) . . ?
N2A C2A C3A 123.0(8) . . ?
N2A C2A C1A 115.9(7) . . ?
C3A C2A C1A 121.1(8) . . ?
C4A C3A C2A 119.4(9) . . ?
C4A C3A H3D 120.3 . . ?
C2A C3A H3D 120.3 . . ?
C3A C4A C5A 117.8(9) . . ?
C3A C4A H4A 121.1 . . ?
C5A C4A H4A 121.1 . . ?
C4A C5A C6A 120.2(8) . . ?
C4A C5A H5D 119.9 . . ?
C6A C5A H5D 119.9 . . ?
N2A C6A C5A 121.0(8) . . ?
N2A C6A C7A 115.7(7) . . ?
C5A C6A C7A 123.3(8) . . ?
N3A C7A C8A 121.0(8) . . ?
N3A C7A C6A 117.0(7) . . ?
C8A C7A C6A 122.1(7) . . ?
C9A C8A C7A 120.3(8) . . ?
C9A C8A H8A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C8A C9A C10A 117.9(8) . . ?
C8A C9A H9A 121.0 . . ?
C10A C9A H9A 121.0 . . ?
C11A C10A C9A 119.7(9) . . ?
C11A C10A H10A 120.2 . . ?
C9A C10A H10A 120.2 . . ?
N3A C11A C10A 122.5(8) . . ?
N3A C11A C12A 117.3(7) . . ?
C10A C11A C12A 120.1(8) . . ?
N4A C12A N8A 125.1(7) . . ?
N4A C12A C11A 117.6(8) . . ?
N8A C12A C11A 117.3(7) . . ?
N5A C13A C14A 121.1(8) . . ?
N5A C13A C18A 114.9(8) . . ?
C14A C13A C18A 123.9(8) . . ?
N6A C14A C13A 119.2(8) . . ?
N6A C14A C15A 117.3(8) . . ?
C13A C14A C15A 123.5(8) . . ?
C16A C15A C14A 110.0(8) . . ?
C16A C15A C20A 112.0(8) . . ?
C14A C15A C20A 109.9(8) . . ?
C16A C15A C19A 107.1(9) . . ?
C14A C15A C19A 108.5(8) . . ?
C20A C15A C19A 109.3(9) . . ?
C17A C16A C15A 115.4(10) . . ?
C17A C16A H16A 108.4 . . ?
C15A C16A H16A 108.4 . . ?
C17A C16A H16B 108.4 . . ?
C15A C16A H16B 108.4 . . ?
H16A C16A H16B 107.5 . . ?
C16A C17A C18A 115.3(9) . . ?
C16A C17A H17A 108.4 . . ?
C18A C17A H17A 108.4 . . ?
C16A C17A H17B 108.4 . . ?
C18A C17A H17B 108.4 . . ?
H17A C17A H17B 107.5 . . ?
C22A C18A C21A 110.1(9) . . ?
C22A C18A C13A 109.3(8) . . ?
C21A C18A C13A 108.9(8) . . ?
C22A C18A C17A 108.3(9) . . ?
C21A C18A C17A 112.9(9) . . ?
C13A C18A C17A 107.2(8) . . ?
C15A C19A H19A 109.5 . . ?
C15A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C15A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C15A C20A H20A 109.5 . . ?
C15A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C15A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18A C22A H22A 109.5 . . ?
C18A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C18A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N7A C23A C24A 121.2(8) . . ?
N7A C23A C28A 114.8(7) . . ?
C24A C23A C28A 124.0(8) . . ?
N8A C24A C23A 120.3(8) . . ?
N8A C24A C25A 116.2(8) . . ?
C23A C24A C25A 123.5(8) . . ?
C26A C25A C29A 114.9(14) . . ?
C26A C25A C24A 111.0(10) . . ?
C29A C25A C24A 108.6(10) . . ?
C26A C25A C30A 102.0(12) . . ?
C29A C25A C30A 109.9(10) . . ?
C24A C25A C30A 110.2(10) . . ?
C25A C26A C27A 122.4(13) . . ?
C25A C26A H26A 106.7 . . ?
C27A C26A H26A 106.7 . . ?
C25A C26A H26B 106.7 . . ?
C27A C26A H26B 106.7 . . ?
H26A C26A H26B 106.6 . . ?
C26A C27A C28A 119.8(11) . . ?
C26A C27A H27A 107.4 . . ?
C28A C27A H27A 107.4 . . ?
C26A C27A H27B 107.4 . . ?
C28A C27A H27B 107.4 . . ?
H27A C27A H27B 106.9 . . ?
C27A C28A C23A 111.1(8) . . ?
C27A C28A C31A 111.6(9) . . ?
C23A C28A C31A 108.7(8) . . ?
C27A C28A C32A 108.0(10) . . ?
C23A C28A C32A 108.7(7) . . ?
C31A C28A C32A 108.7(9) . . ?
C25A C29A H29A 109.5 . . ?
C25A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C25A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C25A C30A H30A 109.5 . . ?
C25A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C25A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28A C31A H31A 109.5 . . ?
C28A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C28A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28A C32A H32A 109.5 . . ?
C28A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C28A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C1B N1B N5B 119.8(7) . . ?
C1B N1B U1 116.0(6) . . ?
N5B N1B U1 122.1(5) . . ?
C6B N2B C2B 118.9(7) . . ?
C6B N2B U1 120.6(6) . . ?
C2B N2B U1 118.8(5) . . ?
C11B N3B C7B 117.7(7) . . ?
C11B N3B U1 121.4(5) . . ?
C7B N3B U1 120.2(5) . . ?
C12B N4B N7B 118.4(7) . . ?
C12B N4B U1 120.4(5) . . ?
N7B N4B U1 118.5(5) . . ?
C13B N5B N1B 118.2(8) . . ?
C14B N6B C1B 117.1(8) . . ?
C23B N7B N4B 118.2(7) . . ?
C24B N8B C12B 117.3(7) . . ?
N1B C1B N6B 123.7(8) . . ?
N1B C1B C2B 118.4(8) . . ?
N6B C1B C2B 117.9(8) . . ?
N2B C2B C3B 123.0(9) . . ?
N2B C2B C1B 117.2(7) . . ?
C3B C2B C1B 119.8(8) . . ?
C2B C3B C4B 118.6(10) . . ?
C2B C3B H3E 120.7 . . ?
C4B C3B H3E 120.7 . . ?
C5B C4B C3B 118.5(9) . . ?
C5B C4B H4B 120.8 . . ?
C3B C4B H4B 120.8 . . ?
C4B C5B C6B 119.5(9) . . ?
C4B C5B H5E 120.2 . . ?
C6B C5B H5E 120.2 . . ?
N2B C6B C5B 121.4(9) . . ?
N2B C6B C7B 116.2(7) . . ?
C5B C6B C7B 122.4(8) . . ?
N3B C7B C8B 121.3(8) . . ?
N3B C7B C6B 116.2(7) . . ?
C8B C7B C6B 122.4(8) . . ?
C9B C8B C7B 120.1(8) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C10B C9B C8B 118.4(9) . . ?
C10B C9B H9B 120.8 . . ?
C8B C9B H9B 120.8 . . ?
C11B C10B C9B 119.6(9) . . ?
C11B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
N3B C11B C10B 122.8(8) . . ?
N3B C11B C12B 116.6(7) . . ?
C10B C11B C12B 120.7(8) . . ?
N4B C12B N8B 125.5(8) . . ?
N4B C12B C11B 116.5(7) . . ?
N8B C12B C11B 117.9(7) . . ?
N5B C13B C14B 120.9(9) . . ?
N5B C13B C18B 116.5(9) . . ?
C14B C13B C18B 122.5(9) . . ?
N6B C14B C13B 119.0(9) . . ?
N6B C14B C15B 117.1(9) . . ?
C13B C14B C15B 123.9(10) . . ?
C20B C15B C19B 112.9(12) . . ?
C20B C15B C14B 112.6(9) . . ?
C19B C15B C14B 106.5(10) . . ?
C20B C15B C16B 106.0(10) . . ?
C19B C15B C16B 110.6(12) . . ?
C14B C15B C16B 108.2(9) . . ?
C17B C16B C15B 121.5(11) . . ?
C17B C16B H16C 107.0 . . ?
C15B C16B H16C 107.0 . . ?
C17B C16B H16D 107.0 . . ?
C15B C16B H16D 107.0 . . ?
H16C C16B H16D 106.7 . . ?
C18B C17B C16B 117.4(12) . . ?
C18B C17B H17C 108.0 . . ?
C16B C17B H17C 108.0 . . ?
C18B C17B H17D 108.0 . . ?
C16B C17B H17D 108.0 . . ?
H17C C17B H17D 107.2 . . ?
C17B C18B C13B 113.6(11) . . ?
C17B C18B C22B 112.5(11) . . ?
C13B C18B C22B 107.6(9) . . ?
C17B C18B C21B 104.8(11) . . ?
C13B C18B C21B 110.3(9) . . ?
C22B C18B C21B 108.0(12) . . ?
C15B C19B H19D 109.5 . . ?
C15B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C15B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C15B C20B H20D 109.5 . . ?
C15B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C15B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18B C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C18B C22B H22D 109.5 . . ?
C18B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C18B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N7B C23B C24B 121.5(8) . . ?
N7B C23B C28B 114.5(8) . . ?
C24B C23B C28B 124.0(8) . . ?
N8B C24B C23B 119.0(8) . . ?
N8B C24B C25B 117.6(7) . . ?
C23B C24B C25B 123.3(8) . . ?
C26B C25B C29B 110.0(10) . . ?
C26B C25B C24B 112.8(8) . . ?
C29B C25B C24B 107.8(8) . . ?
C26B C25B C30B 107.3(9) . . ?
C29B C25B C30B 109.3(9) . . ?
C24B C25B C30B 109.7(8) . . ?
C25B C26B C27B 118.5(11) . . ?
C25B C26B H26C 107.7 . . ?
C27B C26B H26C 107.7 . . ?
C25B C26B H26D 107.7 . . ?
C27B C26B H26D 107.7 . . ?
H26C C26B H26D 107.1 . . ?
C26B C27B C28B 119.5(10) . . ?
C26B C27B H27C 107.4 . . ?
C28B C27B H27C 107.4 . . ?
C26B C27B H27D 107.4 . . ?
C28B C27B H27D 107.4 . . ?
H27C C27B H27D 107.0 . . ?
C32B C28B C23B 111.8(8) . . ?
C32B C28B C31B 108.4(9) . . ?
C23B C28B C31B 108.0(8) . . ?
C32B C28B C27B 105.6(9) . . ?
C23B C28B C27B 108.7(8) . . ?
C31B C28B C27B 114.4(10) . . ?
C25B C29B H29D 109.5 . . ?
C25B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C25B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C25B C30B H30D 109.5 . . ?
C25B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C25B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28B C31B H31D 109.5 . . ?
C28B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C28B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C28B C32B H32D 109.5 . . ?
C28B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C28B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 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 O12 1.964(6) . ?
U1 N3B 2.565(6) . ?
U1 N2A 2.569(6) . ?
U1 N2B 2.574(7) . ?
U1 N3A 2.580(6) . ?
U1 N4B 2.606(7) . ?
U1 N4A 2.616(7) . ?
U1 N1A 2.621(7) . ?
U1 N1B 2.626(7) . ?
U2 O1 1.761(6) . ?
U2 O2 1.776(6) . ?
U2 O12 2.240(6) . ?
U2 O7 2.519(6) . ?
U2 O3 2.552(7) . ?
U2 O6 2.562(7) . ?
U2 O9 2.569(6) . ?
U2 O4 2.579(6) . ?
U2 O10 2.836(7) . ?
S1 O14 1.396(7) . ?
S1 O13 1.404(8) . ?
S1 O15 1.448(8) . ?
S1 C1 1.779(18) . ?
O3 N1 1.230(11) . ?
O4 N1 1.284(10) . ?
O5 N1 1.232(11) . ?
O6 N2 1.259(10) . ?
O7 N2 1.285(9) . ?
O8 N2 1.228(9) . ?
O9 N3 1.271(9) . ?
O10 N3 1.261(9) . ?
O11 N3 1.235(10) . ?
N4 C2 1.164(17) . ?
N5 C4 1.152(18) . ?
F1 C1 1.357(15) . ?
F2 C1 1.294(16) . ?
F3 C1 1.361(14) . ?
C2 C3 1.48(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.362(19) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1A C1A 1.333(11) . ?
N1A N5A 1.348(9) . ?
N2A C6A 1.336(10) . ?
N2A C2A 1.346(11) . ?
N3A C7A 1.339(10) . ?
N3A C11A 1.350(10) . ?
N4A C12A 1.330(10) . ?
N4A N7A 1.339(9) . ?
N5A C13A 1.336(11) . ?
N6A C1A 1.331(11) . ?
N6A C14A 1.336(11) . ?
N7A C23A 1.332(10) . ?
N8A C24A 1.320(11) . ?
N8A C12A 1.356(11) . ?
C1A C2A 1.497(12) . ?
C2A C3A 1.373(12) . ?
C3A C4A 1.373(13) . ?
C3A H3D 0.9300 . ?
C4A C5A 1.390(13) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.393(11) . ?
C5A H5D 0.9300 . ?
C6A C7A 1.478(12) . ?
C7A C8A 1.407(12) . ?
C8A C9A 1.369(13) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.388(12) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.373(12) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.472(11) . ?
C13A C14A 1.407(13) . ?
C13A C18A 1.533(13) . ?
C14A C15A 1.498(13) . ?
C15A C16A 1.498(13) . ?
C15A C20A 1.533(13) . ?
C15A C19A 1.555(14) . ?
C16A C17A 1.475(15) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A C18A 1.547(14) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18A C22A 1.517(14) . ?
C18A C21A 1.523(14) . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A C24A 1.408(12) . ?
C23A C28A 1.531(12) . ?
C24A C25A 1.529(13) . ?
C25A C26A 1.447(18) . ?
C25A C29A 1.506(18) . ?
C25A C30A 1.553(18) . ?
C26A C27A 1.49(2) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A C28A 1.493(14) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C31A 1.543(14) . ?
C28A C32A 1.552(14) . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
N1B C1B 1.329(11) . ?
N1B N5B 1.346(10) . ?
N2B C6B 1.334(11) . ?
N2B C2B 1.343(11) . ?
N3B C11B 1.356(10) . ?
N3B C7B 1.358(10) . ?
N4B C12B 1.333(10) . ?
N4B N7B 1.352(9) . ?
N5B C13B 1.329(12) . ?
N6B C14B 1.328(12) . ?
N6B C1B 1.352(11) . ?
N7B C23B 1.337(11) . ?
N8B C24B 1.314(10) . ?
N8B C12B 1.337(11) . ?
C1B C2B 1.463(12) . ?
C2B C3B 1.357(12) . ?
C3B C4B 1.396(14) . ?
C3B H3E 0.9300 . ?
C4B C5B 1.380(14) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.385(12) . ?
C5B H5E 0.9300 . ?
C6B C7B 1.500(12) . ?
C7B C8B 1.387(12) . ?
C8B C9B 1.381(13) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.374(12) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.372(11) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.482(11) . ?
C13B C14B 1.417(14) . ?
C13B C18B 1.526(14) . ?
C14B C15B 1.521(13) . ?
C15B C20B 1.475(15) . ?
C15B C19B 1.488(19) . ?
C15B C16B 1.548(17) . ?
C16B C17B 1.48(2) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18B 1.464(17) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B C22B 1.533(17) . ?
C18B C21B 1.542(17) . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B C24B 1.418(12) . ?
C23B C28B 1.526(12) . ?
C24B C25B 1.522(12) . ?
C25B C26B 1.476(15) . ?
C25B C29B 1.517(14) . ?
C25B C30B 1.522(14) . ?
C26B C27B 1.482(19) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C27B C28B 1.533(14) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B C32B 1.500(14) . ?
C28B C31B 1.528(14) . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
