#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:42:54 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705221.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_7705221
loop_
_publ_author_name
'Boreen, Michael A.'
'Groß, Oliver A'
'Hohloch, Stephan'
'Arnold, John'
_publ_section_title
;
 Isocyanide adducts of tri- and tetravalent uranium metallocenes supported
 by tetra(isopropyl)cyclopentadienyl ligands.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11971
_journal_page_last               11977
_journal_paper_doi               10.1039/d0dt02005b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C54 H94 N4 U, 2(B C24 F20)'
_chemical_formula_sum            'C102 H94 B2 F40 N4 U'
_chemical_formula_weight         2395.46
_chemical_name_systematic
'Bis(1,2,3,4-tetrakis(iso-propyl)cyclopentadienyl)-tetrakis(tert-butyl-isocyano)-uranium(iv) bis(tetrakis(pentafluorophenyl)borate)'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-28 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                105.1690(10)
_cell_angle_beta                 111.9920(10)
_cell_angle_gamma                95.6830(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9587(3)
_cell_length_b                   13.9699(6)
_cell_length_c                   16.9802(4)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.18
_cell_volume                     2890.57(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32610
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.367
_diffrn_source                   'microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.4902
_exptl_absorpt_correction_T_min  0.4300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       plate
_exptl_crystal_F_000             1196
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Diethyl ether/THF (20:1)'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.758
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10440
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1269P)²+5.1210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.1936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9421
_reflns_number_total             10440
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02005b2.cif
_cod_data_source_block           mab_iv_007_0ma
_cod_depositor_comments
'Adding full bibliography for 7705221--7705223.cif.'
_cod_original_cell_volume        2890.56(16)
_cod_database_code               7705221
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim C14: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C4) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.1
Uanis(C9) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C6(H6), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,
 H20B,H20C), C25(H25A,H25B,H25C), C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C8(H8A,
 H8B,H8C), C26(H26A,H26B,H26C), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.5000 1.0000 0.5000 0.04035(15) Uani 1 2 d S T P . .
F6 F 0.7358(3) 0.2067(3) 0.2538(3) 0.0484(9) Uani 1 1 d . . . . .
F15 F 0.6458(3) 0.5582(3) 0.1604(3) 0.0450(9) Uani 1 1 d . . . . .
F20 F 0.7990(3) 0.4126(3) 0.3891(3) 0.0524(10) Uani 1 1 d . . . . .
F10 F 0.9629(3) 0.4380(3) 0.2051(3) 0.0494(9) Uani 1 1 d . . . . .
F5 F 0.6267(3) 0.2135(3) 0.0787(3) 0.0517(10) Uani 1 1 d . . . . .
F14 F 0.5833(3) 0.6007(3) 0.0075(3) 0.0592(11) Uani 1 1 d . . . . .
F16 F 0.8685(3) 0.6168(3) 0.2243(3) 0.0474(9) Uani 1 1 d . . . . .
F11 F 0.8007(3) 0.3027(3) 0.0427(3) 0.0515(10) Uani 1 1 d . . . . .
F17 F 0.9809(3) 0.7653(3) 0.3753(3) 0.0601(11) Uani 1 1 d . . . . .
F1 F 0.6247(3) 0.4935(3) 0.3068(3) 0.0535(10) Uani 1 1 d . . . . .
F19 F 0.9167(4) 0.5640(3) 0.5410(3) 0.0612(12) Uani 1 1 d . . . . .
F12 F 0.7381(4) 0.3477(4) -0.1075(3) 0.0674(12) Uani 1 1 d . . . . .
F7 F 0.8830(4) 0.1016(3) 0.2923(3) 0.0683(13) Uani 1 1 d . . . . .
F18 F 1.0096(3) 0.7428(4) 0.5356(3) 0.0681(13) Uani 1 1 d . . . . .
F13 F 0.6289(4) 0.4953(4) -0.1293(3) 0.0704(13) Uani 1 1 d . . . . .
F2 F 0.4269(4) 0.4134(5) 0.2656(4) 0.0772(15) Uani 1 1 d . . . . .
F4 F 0.4263(4) 0.1354(4) 0.0377(3) 0.0774(15) Uani 1 1 d . . . . .
F9 F 1.1121(4) 0.3328(4) 0.2484(4) 0.0841(17) Uani 1 1 d . . . . .
F8 F 1.0744(4) 0.1630(4) 0.2939(5) 0.102(2) Uani 1 1 d . . . . .
F3 F 0.3224(4) 0.2342(6) 0.1310(4) 0.099(2) Uani 1 1 d . . . . .
C40 C 0.7295(5) 0.4307(5) 0.1124(4) 0.0386(14) Uani 1 1 d . . . . .
N1 N 0.3330(5) 0.7326(5) 0.4132(5) 0.0581(17) Uani 1 1 d . . . . .
C28 C 0.6380(5) 0.3570(5) 0.1961(4) 0.0406(15) Uani 1 1 d . . . . .
C34 C 0.8393(5) 0.3269(5) 0.2238(4) 0.0391(14) Uani 1 1 d . . . . .
C45 C 0.6720(5) 0.5043(5) 0.0968(4) 0.0389(14) Uani 1 1 d . . . . .
C35 C 0.8254(5) 0.2412(5) 0.2482(4) 0.0433(15) Uani 1 1 d . . . . .
C47 C 0.8740(5) 0.5982(5) 0.2995(4) 0.0398(15) Uani 1 1 d . . . . .
C41 C 0.7490(5) 0.3797(5) 0.0399(5) 0.0439(15) Uani 1 1 d . . . . .
C51 C 0.8425(5) 0.4992(5) 0.3819(5) 0.0433(15) Uani 1 1 d . . . . .
C44 C 0.6387(5) 0.5275(5) 0.0170(5) 0.0465(16) Uani 1 1 d . . . . .
C46 C 0.8230(5) 0.5062(5) 0.2975(4) 0.0378(14) Uani 1 1 d . . . . .
C39 C 0.9385(5) 0.3544(5) 0.2252(5) 0.0458(16) Uani 1 1 d . . . . .
C48 C 0.9353(5) 0.6777(5) 0.3776(5) 0.0459(17) Uani 1 1 d . . . . .
C29 C 0.5816(5) 0.4037(5) 0.2397(5) 0.0460(16) Uani 1 1 d . . . . .
N2 N 0.5112(7) 0.9382(6) 0.2729(5) 0.076(2) Uani 1 1 d . . . . .
C33 C 0.5797(5) 0.2665(5) 0.1278(5) 0.0449(16) Uani 1 1 d . . . . .
C50 C 0.9035(6) 0.5766(6) 0.4619(5) 0.0488(17) Uani 1 1 d . . . . .
C42 C 0.7167(6) 0.4003(6) -0.0409(5) 0.0508(17) Uani 1 1 d . . . . .
C43 C 0.6618(6) 0.4753(6) -0.0512(5) 0.0520(18) Uani 1 1 d . . . . .
C18 C 0.3866(5) 0.8121(5) 0.4418(5) 0.0503(18) Uani 1 1 d . . . . .
C30 C 0.4760(6) 0.3631(7) 0.2193(6) 0.059(2) Uani 1 1 d . . . . .
C49 C 0.9501(5) 0.6656(5) 0.4591(5) 0.0484(17) Uani 1 1 d . . . . .
C23 C 0.5105(6) 0.9556(6) 0.3432(6) 0.0567(19) Uani 1 1 d . . . . .
C32 C 0.4754(6) 0.2243(6) 0.1048(5) 0.059(2) Uani 1 1 d . . . . .
C36 C 0.9016(6) 0.1843(5) 0.2698(5) 0.0548(19) Uani 1 1 d . . . . .
B1 B 0.7575(6) 0.4045(5) 0.2064(5) 0.0399(16) Uani 1 1 d . . . . .
C38 C 1.0176(6) 0.3003(6) 0.2476(6) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.7178(5) 1.0163(6) 0.6009(6) 0.063(2) Uani 1 1 d . . . . .
C4 C 0.7009(5) 0.9630(6) 0.5121(6) 0.062(2) Uani 1 1 d . U . . .
C3 C 0.6392(6) 0.8658(6) 0.4886(7) 0.070(3) Uani 1 1 d . . . . .
C37 C 0.9974(7) 0.2164(6) 0.2700(7) 0.067(2) Uani 1 1 d . . . . .
C31 C 0.4239(6) 0.2742(8) 0.1510(6) 0.065(2) Uani 1 1 d . . . . .
C11 C 0.5324(6) 0.7183(7) 0.3393(6) 0.071(3) Uani 1 1 d . . . . .
H11A H 0.4947 0.6729 0.3587 0.107 Uiso 1 1 calc GR . . . .
H11B H 0.5494 0.6777 0.2918 0.107 Uiso 1 1 calc GR . . . .
H11C H 0.4875 0.7632 0.3164 0.107 Uiso 1 1 calc GR . . . .
C19 C 0.2681(8) 0.6276(7) 0.3781(8) 0.089(4) Uani 1 1 d . . . . .
C1 C 0.6674(7) 0.9547(9) 0.6300(7) 0.080(3) Uani 1 1 d . . . . .
H1 H 0.6670 0.9720 0.6878 0.096 Uiso 1 1 calc R . . . .
C10 C 0.7144(8) 0.7198(9) 0.4359(10) 0.129(6) Uani 1 1 d . . . . .
H10A H 0.7750 0.7651 0.4894 0.194 Uiso 1 1 calc GR . . . .
H10B H 0.7354 0.6993 0.3860 0.194 Uiso 1 1 calc GR . . . .
H10C H 0.6905 0.6593 0.4483 0.194 Uiso 1 1 calc GR . . . .
C2 C 0.6152(7) 0.8605(8) 0.5601(11) 0.096(4) Uani 1 1 d . . . . .
C22 C 0.1729(9) 0.6311(9) 0.3943(11) 0.111(5) Uani 1 1 d . . . . .
H22A H 0.1927 0.6565 0.4590 0.166 Uiso 1 1 calc GR . . . .
H22B H 0.1276 0.5626 0.3688 0.166 Uiso 1 1 calc GR . . . .
H22C H 0.1344 0.6765 0.3658 0.166 Uiso 1 1 calc GR . . . .
C27 C 0.5057(12) 0.8136(10) 0.1465(7) 0.109(4) Uani 1 1 d . . . . .
H27A H 0.5635 0.7900 0.1852 0.163 Uiso 1 1 calc GR . . . .
H27B H 0.5089 0.8026 0.0882 0.163 Uiso 1 1 calc GR . . . .
H27C H 0.4376 0.7755 0.1378 0.163 Uiso 1 1 calc GR . . . .
C24 C 0.5157(14) 0.9179(9) 0.1872(7) 0.123(6) Uani 1 1 d . . . . .
C14 C 0.7540(10) 1.1001(10) 0.4462(10) 0.110(4) Uani 1 1 d . U . . .
H14A H 0.6811 1.1096 0.4263 0.166 Uiso 1 1 calc GR . . . .
H14B H 0.7815 1.1071 0.4022 0.166 Uiso 1 1 calc GR . . . .
H14C H 0.7984 1.1516 0.5045 0.166 Uiso 1 1 calc GR . . . .
C9 C 0.6239(8) 0.7754(8) 0.4105(10) 0.130(5) Uani 1 1 d . U . . .
H9 H 0.6503 0.8133 0.3776 0.156 Uiso 1 1 calc R . . . .
C12 C 0.7558(8) 1.0006(11) 0.4546(11) 0.135(6) Uani 1 1 d . U . . .
H12 H 0.7175 0.9520 0.3921 0.162 Uiso 1 1 calc R . . . .
C13 C 0.8714(9) 0.9786(14) 0.4911(12) 0.152(7) Uani 1 1 d . U . . .
H13A H 0.9185 1.0350 0.5450 0.228 Uiso 1 1 calc GR . . . .
H13B H 0.8985 0.9718 0.4448 0.228 Uiso 1 1 calc GR . . . .
H13C H 0.8683 0.9154 0.5059 0.228 Uiso 1 1 calc GR . . . .
C6 C 0.5723(11) 0.7687(12) 0.5817(15) 0.145(7) Uani 1 1 d . . . . .
H6 H 0.5210 0.7157 0.5246 0.174 Uiso 1 1 calc R . . . .
C17 C 0.7618(11) 1.1553(10) 0.7584(10) 0.173(10) Uani 1 1 d . . . . .
H17A H 0.6904 1.1672 0.7317 0.260 Uiso 1 1 calc GR . . . .
H17B H 0.8108 1.2196 0.8003 0.260 Uiso 1 1 calc GR . . . .
H17C H 0.7611 1.1066 0.7907 0.260 Uiso 1 1 calc GR . . . .
C20 C 0.2677(13) 0.5759(9) 0.2943(11) 0.158(8) Uani 1 1 d . . . . .
H20A H 0.2273 0.6053 0.2492 0.236 Uiso 1 1 calc GR . . . .
H20B H 0.2350 0.5037 0.2759 0.236 Uiso 1 1 calc GR . . . .
H20C H 0.3407 0.5830 0.2997 0.236 Uiso 1 1 calc GR . . . .
C25 C 0.5629(18) 1.0060(12) 0.1811(11) 0.163(8) Uani 1 1 d . . . . .
H25A H 0.5509 1.0652 0.2194 0.245 Uiso 1 1 calc GR . . . .
H25B H 0.5320 1.0054 0.1187 0.245 Uiso 1 1 calc GR . . . .
H25C H 0.6392 1.0100 0.2010 0.245 Uiso 1 1 calc GR . . . .
C7 C 0.5180(11) 0.7975(12) 0.6473(14) 0.156(8) Uani 1 1 d . . . . .
H7A H 0.5664 0.8529 0.7014 0.233 Uiso 1 1 calc GR . . . .
H7B H 0.5003 0.7381 0.6639 0.233 Uiso 1 1 calc GR . . . .
H7C H 0.4531 0.8194 0.6178 0.233 Uiso 1 1 calc GR . . . .
C21 C 0.3328(11) 0.5689(10) 0.4453(15) 0.155(8) Uani 1 1 d . . . . .
H21A H 0.3976 0.5590 0.4373 0.232 Uiso 1 1 calc GR . . . .
H21B H 0.2884 0.5026 0.4314 0.232 Uiso 1 1 calc GR . . . .
H21C H 0.3515 0.6097 0.5076 0.232 Uiso 1 1 calc GR . . . .
C8 C 0.6663(14) 0.7237(13) 0.6296(14) 0.162(8) Uani 1 1 d . . . . .
H8A H 0.6988 0.6970 0.5887 0.243 Uiso 1 1 calc GR . . . .
H8B H 0.6404 0.6686 0.6473 0.243 Uiso 1 1 calc GR . . . .
H8C H 0.7192 0.7770 0.6832 0.243 Uiso 1 1 calc GR . . . .
C15 C 0.8014(10) 1.1081(10) 0.6770(11) 0.142(7) Uani 1 1 d . . . . .
H15 H 0.8140 1.1625 0.6514 0.171 Uiso 1 1 calc R . . . .
C26 C 0.382(2) 0.9272(17) 0.1180(11) 0.206(11) Uani 1 1 d . . . . .
H26A H 0.3300 0.8756 0.1186 0.309 Uiso 1 1 calc GR . . . .
H26B H 0.3746 0.9159 0.0562 0.309 Uiso 1 1 calc GR . . . .
H26C H 0.3715 0.9950 0.1421 0.309 Uiso 1 1 calc GR . . . .
C16 C 0.9045(12) 1.0759(13) 0.7182(14) 0.197(12) Uani 1 1 d . . . . .
H16A H 0.8962 1.0324 0.7531 0.295 Uiso 1 1 calc GR . . . .
H16B H 0.9610 1.1363 0.7577 0.295 Uiso 1 1 calc GR . . . .
H16C H 0.9229 1.0382 0.6704 0.295 Uiso 1 1 calc GR . . . .
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'
B B 0.0013 0.0007 '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'
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
C18 U1 C18 180.0(4) 2_676 . ?
C18 U1 C5 112.8(2) 2_676 2_676 ?
C18 U1 C5 67.2(2) . 2_676 ?
C18 U1 C5 112.8(2) . . ?
C18 U1 C5 67.2(2) 2_676 . ?
C18 U1 C4 78.7(2) 2_676 . ?
C18 U1 C4 78.7(2) . 2_676 ?
C18 U1 C4 101.3(2) 2_676 2_676 ?
C18 U1 C4 101.3(2) . . ?
C18 U1 C1 91.4(3) 2_676 2_676 ?
C18 U1 C1 91.4(3) . . ?
C18 U1 C1 88.6(3) . 2_676 ?
C18 U1 C1 88.6(3) 2_676 . ?
C18 U1 C2 114.4(3) 2_676 . ?
C18 U1 C2 114.4(3) . 2_676 ?
C18 U1 C2 65.6(3) . . ?
C18 U1 C2 65.6(3) 2_676 2_676 ?
C23 U1 C18 86.3(2) . . ?
C23 U1 C18 93.7(2) . 2_676 ?
C23 U1 C18 93.7(2) 2_676 . ?
C23 U1 C18 86.3(2) 2_676 2_676 ?
C23 U1 C23 180.0(5) . 2_676 ?
C23 U1 C5 84.6(3) . 2_676 ?
C23 U1 C5 95.4(3) . . ?
C23 U1 C5 95.4(3) 2_676 2_676 ?
C23 U1 C5 84.6(3) 2_676 . ?
C23 U1 C4 112.1(3) . 2_676 ?
C23 U1 C4 112.1(3) 2_676 . ?
C23 U1 C4 67.9(3) . . ?
C23 U1 C4 67.9(3) 2_676 2_676 ?
C23 U1 C1 67.2(3) 2_676 . ?
C23 U1 C1 112.8(3) 2_676 2_676 ?
C23 U1 C1 112.8(3) . . ?
C23 U1 C1 67.2(3) . 2_676 ?
C23 U1 C2 83.9(4) . 2_676 ?
C23 U1 C2 96.1(4) 2_676 2_676 ?
C23 U1 C2 83.9(4) 2_676 . ?
C23 U1 C2 96.1(4) . . ?
C5 U1 C5 180.0 . 2_676 ?
C5 U1 C4 28.8(3) . . ?
C5 U1 C4 151.2(3) . 2_676 ?
C5 U1 C4 151.2(3) 2_676 . ?
C5 U1 C4 28.8(3) 2_676 2_676 ?
C4 U1 C4 180.0 2_676 . ?
C1 U1 C5 27.9(3) . . ?
C1 U1 C5 152.1(3) . 2_676 ?
C1 U1 C5 27.9(3) 2_676 2_676 ?
C1 U1 C5 152.1(3) 2_676 . ?
C1 U1 C4 46.8(3) . . ?
C1 U1 C4 133.2(3) 2_676 . ?
C1 U1 C4 133.2(3) . 2_676 ?
C1 U1 C4 46.8(3) 2_676 2_676 ?
C1 U1 C1 180.0(4) 2_676 . ?
C2 U1 C5 132.6(3) . 2_676 ?
C2 U1 C5 47.4(3) 2_676 2_676 ?
C2 U1 C5 47.4(3) . . ?
C2 U1 C5 132.6(3) 2_676 . ?
C2 U1 C4 47.4(3) 2_676 2_676 ?
C2 U1 C4 132.6(3) 2_676 . ?
C2 U1 C4 47.4(3) . . ?
C2 U1 C4 132.6(3) . 2_676 ?
C2 U1 C1 29.3(3) . . ?
C2 U1 C1 150.7(3) . 2_676 ?
C2 U1 C1 29.3(3) 2_676 2_676 ?
C2 U1 C1 150.7(3) 2_676 . ?
C2 U1 C2 180.0 . 2_676 ?
C45 C40 C41 113.7(6) . . ?
C45 C40 B1 119.4(6) . . ?
C41 C40 B1 126.6(6) . . ?
C18 N1 C19 177.3(9) . . ?
C29 C28 C33 113.6(6) . . ?
C29 C28 B1 127.2(6) . . ?
C33 C28 B1 118.5(6) . . ?
C35 C34 C39 114.3(6) . . ?
C35 C34 B1 126.7(6) . . ?
C39 C34 B1 118.4(6) . . ?
F15 C45 C40 120.0(6) . . ?
F15 C45 C44 116.2(6) . . ?
C40 C45 C44 123.7(7) . . ?
F6 C35 C34 122.0(6) . . ?
F6 C35 C36 114.1(6) . . ?
C34 C35 C36 123.9(7) . . ?
F16 C47 C46 122.1(6) . . ?
F16 C47 C48 114.0(6) . . ?
C48 C47 C46 123.9(7) . . ?
F11 C41 C40 121.3(6) . . ?
F11 C41 C42 114.4(6) . . ?
C40 C41 C42 124.3(6) . . ?
F20 C51 C46 119.6(6) . . ?
F20 C51 C50 116.1(6) . . ?
C50 C51 C46 124.3(7) . . ?
F14 C44 C45 119.9(7) . . ?
F14 C44 C43 120.5(6) . . ?
C43 C44 C45 119.6(7) . . ?
C47 C46 B1 125.8(6) . . ?
C51 C46 C47 113.8(6) . . ?
C51 C46 B1 119.9(6) . . ?
F10 C39 C34 120.1(6) . . ?
F10 C39 C38 116.3(7) . . ?
C34 C39 C38 123.6(7) . . ?
F17 C48 C47 121.2(7) . . ?
F17 C48 C49 119.8(6) . . ?
C49 C48 C47 119.1(7) . . ?
F1 C29 C28 121.9(6) . . ?
F1 C29 C30 114.6(7) . . ?
C28 C29 C30 123.5(7) . . ?
C23 N2 C24 178.2(11) . . ?
F5 C33 C28 119.2(6) . . ?
F5 C33 C32 116.0(7) . . ?
C32 C33 C28 124.8(8) . . ?
F19 C50 C51 120.4(7) . . ?
F19 C50 C49 120.7(6) . . ?
C49 C50 C51 118.9(7) . . ?
F12 C42 C41 120.8(7) . . ?
F12 C42 C43 120.2(7) . . ?
C43 C42 C41 119.0(7) . . ?
F13 C43 C44 120.6(7) . . ?
F13 C43 C42 119.7(7) . . ?
C44 C43 C42 119.7(7) . . ?
N1 C18 U1 176.1(7) . . ?
F2 C30 C29 119.7(8) . . ?
F2 C30 C31 120.8(7) . . ?
C31 C30 C29 119.4(8) . . ?
F18 C49 C48 119.4(7) . . ?
F18 C49 C50 120.5(7) . . ?
C50 C49 C48 120.0(6) . . ?
N2 C23 U1 176.9(7) . . ?
F4 C32 C33 120.1(8) . . ?
F4 C32 C31 121.1(7) . . ?
C31 C32 C33 118.8(8) . . ?
F7 C36 C35 121.0(7) . . ?
F7 C36 C37 120.6(7) . . ?
C37 C36 C35 118.4(7) . . ?
C40 B1 C28 101.8(5) . . ?
C40 B1 C34 115.1(6) . . ?
C40 B1 C46 112.9(5) . . ?
C28 B1 C46 113.1(6) . . ?
C34 B1 C28 113.2(5) . . ?
C34 B1 C46 101.2(5) . . ?
F9 C38 C39 119.8(7) . . ?
F9 C38 C37 121.7(7) . . ?
C37 C38 C39 118.4(7) . . ?
C4 C5 U1 76.3(4) . . ?
C4 C5 C15 134.6(11) . . ?
C1 C5 U1 75.4(4) . . ?
C1 C5 C4 108.5(8) . . ?
C1 C5 C15 113.9(11) . . ?
C15 C5 U1 129.4(6) . . ?
C5 C4 U1 74.9(4) . . ?
C5 C4 C12 126.1(9) . . ?
C3 C4 U1 76.1(4) . . ?
C3 C4 C5 107.2(9) . . ?
C3 C4 C12 126.2(9) . . ?
C12 C4 U1 121.4(6) . . ?
C4 C3 U1 75.4(4) . . ?
C4 C3 C9 125.7(11) . . ?
C2 C3 U1 73.8(4) . . ?
C2 C3 C4 108.4(8) . . ?
C2 C3 C9 124.4(11) . . ?
C9 C3 U1 128.1(6) . . ?
C36 C37 F8 119.0(8) . . ?
C38 C37 F8 119.6(8) . . ?
C38 C37 C36 121.4(7) . . ?
F3 C31 C30 120.0(9) . . ?
F3 C31 C32 120.2(9) . . ?
C32 C31 C30 119.8(7) . . ?
N1 C19 C21 105.8(9) . . ?
C22 C19 N1 108.6(8) . . ?
C22 C19 C21 102.7(11) . . ?
C20 C19 N1 109.5(8) . . ?
C20 C19 C22 124.0(12) . . ?
C20 C19 C21 104.5(13) . . ?
C5 C1 U1 76.8(5) . . ?
C5 C1 C2 109.1(10) . . ?
C2 C1 U1 75.2(5) . . ?
C3 C2 U1 77.7(5) . . ?
C3 C2 C1 106.7(9) . . ?
C3 C2 C6 131.5(14) . . ?
C1 C2 U1 75.5(5) . . ?
C1 C2 C6 119.5(15) . . ?
C6 C2 U1 125.7(7) . . ?
N2 C24 C26 100.6(13) . . ?
C27 C24 N2 111.7(10) . . ?
C27 C24 C26 97.8(12) . . ?
C25 C24 N2 109.9(10) . . ?
C25 C24 C27 134.1(14) . . ?
C25 C24 C26 92.9(15) . . ?
C3 C9 C10 110.8(9) . . ?
C11 C9 C3 129.3(8) . . ?
C11 C9 C10 115.1(8) . . ?
C14 C12 C4 120.1(9) . . ?
C14 C12 C13 113.9(12) . . ?
C13 C12 C4 104.9(12) . . ?
C2 C6 C7 113.5(13) . . ?
C2 C6 C8 109.0(12) . . ?
C8 C6 C7 105.8(15) . . ?
C5 C15 C17 111.7(12) . . ?
C16 C15 C5 109.7(10) . . ?
C16 C15 C17 108.3(14) . . ?
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 C18 2.650(7) 2_676 ?
U1 C18 2.650(7) . ?
U1 C23 2.634(9) . ?
U1 C23 2.634(9) 2_676 ?
U1 C5 2.826(6) 2_676 ?
U1 C5 2.826(6) . ?
U1 C4 2.843(6) . ?
U1 C4 2.843(6) 2_676 ?
U1 C1 2.809(8) . ?
U1 C1 2.809(8) 2_676 ?
U1 C2 2.804(8) . ?
U1 C2 2.804(8) 2_676 ?
F6 C35 1.341(8) . ?
F15 C45 1.339(8) . ?
F20 C51 1.354(8) . ?
F10 C39 1.348(8) . ?
F5 C33 1.362(9) . ?
F14 C44 1.350(8) . ?
F16 C47 1.344(8) . ?
F11 C41 1.354(8) . ?
F17 C48 1.340(8) . ?
F1 C29 1.350(9) . ?
F19 C50 1.347(9) . ?
F12 C42 1.330(9) . ?
F7 C36 1.341(9) . ?
F18 C49 1.351(8) . ?
F13 C43 1.345(8) . ?
F2 C30 1.338(10) . ?
F4 C32 1.348(10) . ?
F9 C38 1.346(9) . ?
F8 C37 1.366(9) . ?
F3 C31 1.348(9) . ?
C40 C45 1.384(9) . ?
C40 C41 1.388(10) . ?
C40 B1 1.644(10) . ?
N1 C18 1.144(9) . ?
N1 C19 1.485(10) . ?
C28 C29 1.371(10) . ?
C28 C33 1.388(10) . ?
C28 B1 1.659(10) . ?
C34 C35 1.385(9) . ?
C34 C39 1.390(10) . ?
C34 B1 1.651(9) . ?
C45 C44 1.394(9) . ?
C35 C36 1.387(10) . ?
C47 C46 1.392(9) . ?
C47 C48 1.384(9) . ?
C41 C42 1.393(10) . ?
C51 C46 1.388(10) . ?
C51 C50 1.387(10) . ?
C44 C43 1.364(11) . ?
C46 B1 1.667(9) . ?
C39 C38 1.391(10) . ?
C48 C49 1.378(11) . ?
C29 C30 1.401(10) . ?
N2 C23 1.159(11) . ?
N2 C24 1.435(14) . ?
C33 C32 1.380(11) . ?
C50 C49 1.365(11) . ?
C42 C43 1.368(11) . ?
C30 C31 1.362(13) . ?
C32 C31 1.361(13) . ?
C36 C37 1.366(12) . ?
C38 C37 1.359(12) . ?
C5 C4 1.412(13) . ?
C5 C1 1.357(14) . ?
C5 C15 1.544(15) . ?
C4 C3 1.404(13) . ?
C4 C12 1.602(18) . ?
C3 C2 1.393(17) . ?
C3 C9 1.502(14) . ?
C11 C9 1.366(11) . ?
C19 C22 1.456(13) . ?
C19 C20 1.416(16) . ?
C19 C21 1.63(2) . ?
C1 C2 1.420(16) . ?
C10 C9 1.532(13) . ?
C2 C6 1.547(17) . ?
C27 C24 1.408(17) . ?
C24 C25 1.384(17) . ?
C24 C26 1.83(3) . ?
C14 C12 1.436(19) . ?
C12 C13 1.591(15) . ?
C6 C7 1.56(3) . ?
C6 C8 1.554(17) . ?
C17 C15 1.68(3) . ?
C15 C16 1.517(18) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.411 0.000 614.4 109.0 ?
