#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:43:22 +0300 (Tue, 05 May 2020) $
#$Revision: 251559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126255.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_7126255
loop_
_publ_author_name
'Boreen, Michael A.'
'Rao, Guodong'
'Villarreal, David G.'
'Watt, Fabian A.'
'Britt, R. David'
'Hohloch, Stephan'
'Arnold, John'
_publ_section_title
;
 Lewis acid capping of a uranium(v) nitride via a uranium(iii) azide
 molecular square.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4535
_journal_page_last               4538
_journal_paper_doi               10.1039/d0cc01356k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C52 H58 B F15 N U, C3.5 H4'
_chemical_formula_sum            'C55.5 H62 B F15 N U'
_chemical_formula_weight         1276.90
_chemical_name_systematic
'Bis(1,2,3,4-tetrakis(isopropyl)cyclopentadienyl)-(tris(pentafluorophenyl)borylnitrido)-uranium(v) toluene sovlate'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_chemical_temperature_decomposition 427
_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             2019-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                100.421(2)
_cell_angle_beta                 97.392(2)
_cell_angle_gamma                116.686(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5562(5)
_cell_length_b                   13.4735(6)
_cell_length_c                   18.1929(8)
_cell_measurement_reflns_used    34714
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.042
_cell_measurement_theta_min      1.877
_cell_volume                     2626.3(2)
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34714
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         1.877
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1268
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0081P)²+3.6030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9016
_reflns_number_total             9599
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01356k2.cif
_cod_data_source_block           mab_v_001_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been '427
(decomp.)'. The value '427 (decomp.)' was changed to '427'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126254--7126256.cif.
;
_cod_original_formula_sum        'C55.50 H62 B F15 N U'
_cod_database_code               7126255
_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_max   0.970
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C55, C57}
3. Others
 Fixed Sof: H53(0.5) H53A(0.5) H54(0.5) H54A(0.5) C55(0.5) C56(0.5) H56A(0.5)
 H56B(0.5) H56C(0.5) C57(0.5) H57(0.5)
4.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C9(H9), C23(H23), C6(H6), C12(H12), C15(H15), C32(H32)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C1(H1), C53(H53), C53(H53A), C54(H54), C54(H54A), C57(H57)
4.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C10(H10A,H10B,
 H10C), C8(H8A,H8B,H8C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C14(H14A,
 H14B,H14C), C24(H24A,H24B,H24C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C),
 C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C33(H33A,H33B,H33C), C30(H30A,H30B,
 H30C), C7(H7A,H7B,H7C), C56(H56A,H56B,H56C)
;
_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 0.58240(2) 0.31498(2) 0.74636(2) 0.01539(4) Uani 1 1 d . . . . .
F1 F 0.44136(13) 0.26970(13) 0.61352(8) 0.0212(3) Uani 1 1 d . . . . .
F11 F 0.40611(14) 0.40777(12) 0.89670(8) 0.0228(3) Uani 1 1 d . . . . .
F5 F 0.04957(13) 0.20974(13) 0.65006(9) 0.0254(3) Uani 1 1 d . . . . .
F6 F 0.20345(14) 0.04020(13) 0.67668(9) 0.0247(3) Uani 1 1 d . . . . .
F15 F 0.21452(14) 0.44116(13) 0.66760(9) 0.0255(3) Uani 1 1 d . . . . .
F10 F 0.14997(15) 0.30397(14) 0.85903(10) 0.0316(4) Uani 1 1 d . . . . .
F12 F 0.47585(16) 0.62605(13) 0.96425(9) 0.0306(4) Uani 1 1 d . . . . .
F3 F 0.10406(15) 0.10931(15) 0.40399(9) 0.0345(4) Uani 1 1 d . . . . .
F4 F -0.04323(14) 0.11755(14) 0.49936(9) 0.0302(4) Uani 1 1 d . . . . .
F2 F 0.34800(15) 0.18947(15) 0.46522(9) 0.0322(4) Uani 1 1 d . . . . .
F7 F 0.04584(16) -0.13198(13) 0.72287(10) 0.0377(4) Uani 1 1 d . . . . .
F9 F -0.01040(16) 0.13071(16) 0.90020(10) 0.0403(4) Uani 1 1 d . . . . .
F14 F 0.27663(16) 0.65533(14) 0.73846(10) 0.0344(4) Uani 1 1 d . . . . .
F13 F 0.40934(18) 0.75255(14) 0.88730(10) 0.0380(4) Uani 1 1 d . . . . .
F8 F -0.06317(17) -0.08957(16) 0.83611(11) 0.0462(5) Uani 1 1 d . . . . .
N1 N 0.42682(18) 0.29576(17) 0.75717(12) 0.0153(4) Uani 1 1 d . . . . .
C3 C 0.5234(2) 0.1222(2) 0.80175(16) 0.0208(6) Uani 1 1 d . . . . .
C36 C 0.3171(2) 0.2355(2) 0.58981(15) 0.0183(5) Uani 1 1 d . . . . .
C4 C 0.5263(2) 0.0834(2) 0.72203(15) 0.0202(6) Uani 1 1 d . . . . .
C20 C 0.6565(2) 0.5346(2) 0.72562(15) 0.0183(5) Uani 1 1 d . . . . .
C48 C 0.3759(2) 0.4672(2) 0.85331(15) 0.0192(6) Uani 1 1 d . . . . .
C35 C 0.2497(2) 0.2455(2) 0.64192(15) 0.0172(5) Uani 1 1 d . . . . .
C41 C 0.1936(2) 0.1834(2) 0.76810(15) 0.0198(6) Uani 1 1 d . . . . .
C40 C 0.1272(2) 0.2049(2) 0.60641(15) 0.0199(6) Uani 1 1 d . . . . .
C18 C 0.7876(2) 0.4653(2) 0.69985(16) 0.0226(6) Uani 1 1 d . . . . .
H18 H 0.8273 0.4303 0.6728 0.027 Uiso 1 1 calc R . . . .
C37 C 0.2729(2) 0.1925(2) 0.51106(15) 0.0220(6) Uani 1 1 d . . . . .
C28 C 0.4841(2) 0.5550(2) 0.64478(15) 0.0223(6) Uani 1 1 d . . . . .
H28A H 0.5285 0.5801 0.6054 0.033 Uiso 1 1 calc GR . . . .
H28B H 0.4319 0.5908 0.6512 0.033 Uiso 1 1 calc GR . . . .
H28C H 0.4330 0.4709 0.6289 0.033 Uiso 1 1 calc GR . . . .
C1 C 0.7203(2) 0.2155(2) 0.78953(16) 0.0229(6) Uani 1 1 d . . . . .
H1 H 0.8058 0.2677 0.8010 0.028 Uiso 1 1 calc R . . . .
C5 C 0.6497(2) 0.1408(2) 0.71703(16) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.6473(2) 0.2024(2) 0.84289(15) 0.0214(6) Uani 1 1 d . . . . .
C19 C 0.6912(2) 0.4807(2) 0.66512(15) 0.0205(6) Uani 1 1 d . . . . .
C43 C 0.0730(3) -0.0232(2) 0.75673(17) 0.0269(6) Uani 1 1 d . . . . .
C49 C 0.4102(3) 0.5790(2) 0.89080(15) 0.0226(6) Uani 1 1 d . . . . .
C46 C 0.1323(2) 0.1985(2) 0.82386(16) 0.0234(6) Uani 1 1 d . . . . .
C47 C 0.3136(2) 0.4137(2) 0.77657(15) 0.0179(5) Uani 1 1 d . . . . .
C26 C 0.5760(2) 0.5911(2) 0.72100(15) 0.0188(5) Uani 1 1 d . . . . .
H26 H 0.5275 0.5725 0.7608 0.023 Uiso 1 1 calc R . . . .
C21 C 0.7309(2) 0.5476(2) 0.79712(15) 0.0191(5) Uani 1 1 d . . . . .
C29 C 0.7127(2) 0.5884(2) 0.87557(15) 0.0217(6) Uani 1 1 d . . . . .
H29 H 0.6398 0.6007 0.8663 0.026 Uiso 1 1 calc R . . . .
C22 C 0.8167(2) 0.5090(2) 0.78016(15) 0.0212(6) Uani 1 1 d . . . . .
C38 C 0.1506(3) 0.1525(2) 0.48005(15) 0.0236(6) Uani 1 1 d . . . . .
C9 C 0.4064(2) 0.0722(2) 0.82986(16) 0.0224(6) Uani 1 1 d . . . . .
H9 H 0.3398 0.0612 0.7874 0.027 Uiso 1 1 calc R . . . .
C39 C 0.0771(2) 0.1581(2) 0.52881(16) 0.0217(6) Uani 1 1 d . . . . .
C52 C 0.2794(2) 0.4812(2) 0.74136(15) 0.0204(6) Uani 1 1 d . . . . .
C51 C 0.3102(3) 0.5935(2) 0.77714(17) 0.0241(6) Uani 1 1 d . . . . .
C11 C 0.4029(3) 0.1498(2) 0.90127(16) 0.0247(6) Uani 1 1 d . . . . .
H11A H 0.4608 0.1572 0.9462 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.3198 0.1157 0.9098 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.4259 0.2263 0.8935 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.6536(2) 0.4632(2) 0.57868(15) 0.0231(6) Uani 1 1 d . . . . .
H23 H 0.5658 0.4447 0.5651 0.028 Uiso 1 1 calc R . . . .
C27 C 0.6574(3) 0.7230(2) 0.74356(17) 0.0279(6) Uani 1 1 d . . . . .
H27A H 0.7093 0.7488 0.7956 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.6053 0.7596 0.7424 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.7093 0.7447 0.7071 0.042 Uiso 1 1 calc GR . . . .
C44 C 0.0182(3) -0.0021(3) 0.81347(17) 0.0307(7) Uani 1 1 d . . . . .
C42 C 0.1567(2) 0.0684(2) 0.73496(15) 0.0212(6) Uani 1 1 d . . . . .
C10 C 0.3700(3) -0.0486(2) 0.84068(17) 0.0295(7) Uani 1 1 d . . . . .
H10A H 0.3653 -0.0992 0.7929 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.2898 -0.0804 0.8535 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.4316 -0.0431 0.8825 0.044 Uiso 1 1 calc GR . . . .
C8 C 0.8372(3) 0.3314(2) 0.95189(17) 0.0284(6) Uani 1 1 d . . . . .
H8A H 0.8819 0.2910 0.9354 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.8644 0.3644 1.0078 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.8536 0.3934 0.9266 0.043 Uiso 1 1 calc GR . . . .
C45 C 0.0466(3) 0.1092(3) 0.84673(17) 0.0284(7) Uani 1 1 d . . . . .
C50 C 0.3771(3) 0.6433(2) 0.85182(17) 0.0256(6) Uani 1 1 d . . . . .
C6 C 0.6999(3) 0.2467(2) 0.92992(16) 0.0258(6) Uani 1 1 d . . . . .
H6 H 0.6558 0.2851 0.9537 0.031 Uiso 1 1 calc R . . . .
C31 C 0.6806(3) 0.4940(2) 0.91767(16) 0.0256(6) Uani 1 1 d . . . . .
H31A H 0.6110 0.4220 0.8845 0.038 Uiso 1 1 calc GR . . . .
H31B H 0.6586 0.5174 0.9651 0.038 Uiso 1 1 calc GR . . . .
H31C H 0.7516 0.4823 0.9304 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.4194(3) -0.0189(2) 0.66284(16) 0.0251(6) Uani 1 1 d . . . . .
H12 H 0.3453 -0.0382 0.6844 0.030 Uiso 1 1 calc R . . . .
C34 C 1.0056(3) 0.4792(3) 0.80886(18) 0.0315(7) Uani 1 1 d . . . . .
H34A H 0.9581 0.4015 0.8148 0.047 Uiso 1 1 calc GR . . . .
H34B H 1.0886 0.5164 0.8420 0.047 Uiso 1 1 calc GR . . . .
H34C H 1.0104 0.4741 0.7551 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.7048(3) 0.1059(3) 0.65350(17) 0.0278(6) Uani 1 1 d . . . . .
H15 H 0.6360 0.0486 0.6086 0.033 Uiso 1 1 calc R . . . .
C32 C 0.9426(2) 0.5505(2) 0.83179(16) 0.0255(6) Uani 1 1 d . . . . .
H32 H 0.9346 0.5522 0.8859 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3898(3) 0.0036(3) 0.58487(16) 0.0292(7) Uani 1 1 d . . . . .
H14A H 0.3593 0.0592 0.5913 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.3269 -0.0689 0.5481 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.4643 0.0347 0.5655 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.7326(3) 0.5773(3) 0.56003(17) 0.0312(7) Uani 1 1 d . . . . .
H24A H 0.7216 0.6388 0.5900 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.7072 0.5687 0.5050 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.8191 0.5970 0.5732 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.7912(3) 0.2040(3) 0.62578(17) 0.0316(7) Uani 1 1 d . . . . .
H17A H 0.7462 0.2379 0.6019 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.8265 0.1749 0.5879 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.8572 0.2628 0.6695 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.6663(3) 0.3667(3) 0.53001(16) 0.0298(7) Uani 1 1 d . . . . .
H25A H 0.7525 0.3849 0.5411 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.6384 0.3588 0.4754 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.6162 0.2942 0.5421 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.7730(3) 0.0460(3) 0.6848(2) 0.0373(8) Uani 1 1 d . . . . .
H16A H 0.8414 0.1012 0.7286 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.8048 0.0178 0.6442 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.7163 -0.0190 0.7016 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.4378(3) -0.1254(2) 0.65123(19) 0.0330(7) Uani 1 1 d . . . . .
H13A H 0.5015 -0.1150 0.6227 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.3606 -0.1940 0.6221 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.4632 -0.1352 0.7015 0.050 Uiso 1 1 calc GR . . . .
C33 C 1.0260(3) 0.6746(3) 0.82801(18) 0.0322(7) Uani 1 1 d . . . . .
H33A H 1.0379 0.6732 0.7757 0.048 Uiso 1 1 calc GR . . . .
H33B H 1.1057 0.7072 0.8643 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.9873 0.7222 0.8416 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.8190(3) 0.7015(2) 0.92954(16) 0.0304(7) Uani 1 1 d . . . . .
H30A H 0.8892 0.6899 0.9458 0.046 Uiso 1 1 calc GR . . . .
H30B H 0.7926 0.7249 0.9749 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.8431 0.7619 0.9024 0.046 Uiso 1 1 calc GR . . . .
C7 C 0.6810(3) 0.1438(3) 0.96298(17) 0.0325(7) Uani 1 1 d . . . . .
H7A H 0.5929 0.0906 0.9536 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.7175 0.1721 1.0185 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.7204 0.1034 0.9379 0.049 Uiso 1 1 calc GR . . . .
B1 B 0.2974(3) 0.2858(2) 0.73722(17) 0.0177(6) Uani 1 1 d . . . . .
C53 C 1.0455(4) 0.5216(6) 0.5760(3) 0.0815(19) Uani 1 1 d . . . . .
H53 H 1.0770 0.5394 0.6298 0.098 Uiso 0.5 1 calc R . P A 1
H53A H 1.0770 0.5394 0.6298 0.098 Uiso 0.5 1 calc R . P B 2
C54 C 1.0024(4) 0.4149(7) 0.5327(3) 0.087(2) Uani 1 1 d . . . . .
H54 H 1.0047 0.3566 0.5543 0.105 Uiso 0.5 1 calc R . P C 1
H54A H 1.0047 0.3566 0.5543 0.105 Uiso 0.5 1 calc R . P D 2
C55 C 0.9548(4) 0.3919(5) 0.4560(2) 0.101(8) Uani 0.5 1 d . . P E 1
C56 C 0.9138(8) 0.2890(6) 0.4112(7) 0.041(2) Uani 0.5 1 d . . P E 1
H56A H 0.8745 0.2845 0.3596 0.061 Uiso 0.5 1 calc GR . P E 1
H56B H 0.8539 0.2319 0.4320 0.061 Uiso 0.5 1 calc GR . P E 1
H56C H 0.9824 0.2733 0.4081 0.061 Uiso 0.5 1 calc GR . P E 1
C57 C 0.9548(4) 0.3919(5) 0.4560(2) 0.042(4) Uani 0.5 1 d . . P E 2
H57 H 0.9212 0.3158 0.4240 0.050 Uiso 0.5 1 calc R . P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.00337 0.00172 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.00654 0.00351 'Calculated using XDISP in WinGX (Farrugia, 1999)'
B B 0.00168 0.00073 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.01853 0.01091 'Calculated using XDISP in WinGX (Farrugia, 1999)'
U U -10.96077 4.15800 'Calculated using XDISP in WinGX (Farrugia, 1999)'
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
F1 U1 C3 113.12(7) . . ?
F1 U1 C4 91.47(6) . . ?
F1 U1 C20 77.88(6) . . ?
F1 U1 C18 90.29(6) . . ?
F1 U1 C1 129.37(7) . . ?
F1 U1 C5 100.66(6) . . ?
F1 U1 C2 140.27(7) . . ?
F1 U1 C19 67.26(6) . . ?
F1 U1 C21 107.96(6) . . ?
F1 U1 C22 115.45(6) . . ?
N1 U1 F1 69.19(7) . . ?
N1 U1 C3 86.04(8) . . ?
N1 U1 C4 97.84(8) . . ?
N1 U1 C20 92.14(8) . . ?
N1 U1 C18 139.15(8) . . ?
N1 U1 C1 134.13(8) . . ?
N1 U1 C5 126.90(8) . . ?
N1 U1 C2 106.90(8) . . ?
N1 U1 C19 111.64(8) . . ?
N1 U1 C21 103.34(8) . . ?
N1 U1 C22 133.27(8) . . ?
C3 U1 C4 30.32(8) . . ?
C3 U1 C20 167.14(8) . . ?
C3 U1 C18 134.80(8) . . ?
C3 U1 C5 48.86(8) . . ?
C3 U1 C2 29.79(8) . . ?
C3 U1 C19 159.85(8) . . ?
C3 U1 C22 125.68(8) . . ?
C4 U1 C18 118.32(8) . . ?
C4 U1 C5 29.07(8) . . ?
C4 U1 C19 132.50(8) . . ?
C4 U1 C22 127.22(8) . . ?
C20 U1 C4 161.81(8) . . ?
C20 U1 C18 48.07(8) . . ?
C20 U1 C5 138.22(8) . . ?
C20 U1 C19 29.48(7) . . ?
C20 U1 C22 48.89(7) . . ?
C18 U1 C5 90.50(8) . . ?
C18 U1 C19 28.87(7) . . ?
C1 U1 C3 48.72(8) . . ?
C1 U1 C4 48.28(8) . . ?
C1 U1 C20 129.93(8) . . ?
C1 U1 C18 86.33(8) . . ?
C1 U1 C5 29.07(8) . . ?
C1 U1 C2 29.32(8) . . ?
C1 U1 C19 114.22(8) . . ?
C1 U1 C22 81.42(8) . . ?
C5 U1 C19 111.01(8) . . ?
C2 U1 C4 49.08(8) . . ?
C2 U1 C20 141.19(8) . . ?
C2 U1 C18 110.98(8) . . ?
C2 U1 C5 48.43(8) . . ?
C2 U1 C19 139.83(8) . . ?
C2 U1 C22 96.10(8) . . ?
C21 U1 C3 138.48(8) . . ?
C21 U1 C4 155.19(8) . . ?
C21 U1 C20 30.09(7) . . ?
C21 U1 C18 48.51(8) . . ?
C21 U1 C1 106.95(8) . . ?
C21 U1 C5 128.45(8) . . ?
C21 U1 C2 111.26(8) . . ?
C21 U1 C19 49.10(8) . . ?
C21 U1 C22 29.96(8) . . ?
C22 U1 C18 28.88(8) . . ?
C22 U1 C5 98.86(8) . . ?
C22 U1 C19 48.29(7) . . ?
C36 F1 U1 132.83(14) . . ?
B1 N1 U1 159.89(17) . . ?
C4 C3 U1 75.88(14) . . ?
C4 C3 C9 122.2(2) . . ?
C2 C3 U1 75.33(15) . . ?
C2 C3 C4 106.9(2) . . ?
C2 C3 C9 130.7(2) . . ?
C9 C3 U1 118.57(16) . . ?
C35 C36 F1 121.4(2) . . ?
C35 C36 C37 125.7(2) . . ?
C37 C36 F1 112.9(2) . . ?
C3 C4 U1 73.80(14) . . ?
C3 C4 C12 123.9(2) . . ?
C5 C4 U1 76.01(15) . . ?
C5 C4 C3 107.4(2) . . ?
C5 C4 C12 127.3(2) . . ?
C12 C4 U1 126.32(17) . . ?
C19 C20 U1 76.83(15) . . ?
C19 C20 C26 129.4(2) . . ?
C19 C20 C21 107.5(2) . . ?
C26 C20 U1 124.99(16) . . ?
C21 C20 U1 72.39(14) . . ?
C21 C20 C26 122.1(2) . . ?
F11 C48 C49 115.4(2) . . ?
F11 C48 C47 119.7(2) . . ?
C49 C48 C47 124.8(2) . . ?
C36 C35 C40 112.3(2) . . ?
C36 C35 B1 126.5(2) . . ?
C40 C35 B1 120.8(2) . . ?
C46 C41 B1 127.0(2) . . ?
C42 C41 C46 113.1(2) . . ?
C42 C41 B1 119.8(2) . . ?
F5 C40 C35 119.2(2) . . ?
F5 C40 C39 116.0(2) . . ?
C39 C40 C35 124.8(2) . . ?
C19 C18 U1 75.97(15) . . ?
C22 C18 U1 75.28(15) . . ?
C22 C18 C19 110.3(2) . . ?
F2 C37 C36 120.7(2) . . ?
F2 C37 C38 120.4(2) . . ?
C38 C37 C36 118.9(2) . . ?
C5 C1 U1 78.49(16) . . ?
C5 C1 C2 110.5(2) . . ?
C2 C1 U1 76.95(15) . . ?
C4 C5 U1 74.92(15) . . ?
C4 C5 C15 126.8(2) . . ?
C1 C5 U1 72.44(15) . . ?
C1 C5 C4 107.8(2) . . ?
C1 C5 C15 123.3(2) . . ?
C15 C5 U1 131.35(19) . . ?
C3 C2 U1 74.88(15) . . ?
C3 C2 C6 128.1(2) . . ?
C1 C2 U1 73.74(15) . . ?
C1 C2 C3 107.2(2) . . ?
C1 C2 C6 123.3(2) . . ?
C6 C2 U1 127.26(17) . . ?
C20 C19 U1 73.69(14) . . ?
C20 C19 C23 128.4(2) . . ?
C18 C19 U1 75.16(15) . . ?
C18 C19 C20 107.2(2) . . ?
C18 C19 C23 123.4(2) . . ?
C23 C19 U1 125.85(17) . . ?
F7 C43 C44 120.3(2) . . ?
F7 C43 C42 120.5(3) . . ?
C44 C43 C42 119.2(3) . . ?
F12 C49 C48 121.0(2) . . ?
F12 C49 C50 120.0(2) . . ?
C48 C49 C50 119.0(3) . . ?
F10 C46 C41 121.7(2) . . ?
F10 C46 C45 114.2(2) . . ?
C45 C46 C41 124.1(3) . . ?
C48 C47 B1 118.5(2) . . ?
C52 C47 C48 113.3(2) . . ?
C52 C47 B1 128.1(2) . . ?
C20 C26 C28 117.7(2) . . ?
C20 C26 C27 109.5(2) . . ?
C28 C26 C27 108.5(2) . . ?
C20 C21 U1 77.52(14) . . ?
C20 C21 C29 124.1(2) . . ?
C20 C21 C22 108.0(2) . . ?
C29 C21 U1 107.71(15) . . ?
C22 C21 U1 78.48(15) . . ?
C22 C21 C29 127.8(2) . . ?
C21 C29 C31 110.3(2) . . ?
C21 C29 C30 116.8(2) . . ?
C31 C29 C30 108.7(2) . . ?
C18 C22 U1 75.84(15) . . ?
C18 C22 C21 106.8(2) . . ?
C18 C22 C32 123.3(2) . . ?
C21 C22 U1 71.56(14) . . ?
C21 C22 C32 125.6(2) . . ?
C32 C22 U1 136.39(18) . . ?
F3 C38 C37 120.7(2) . . ?
F3 C38 C39 120.7(2) . . ?
C37 C38 C39 118.7(2) . . ?
C3 C9 C11 115.8(2) . . ?
C3 C9 C10 112.6(2) . . ?
C11 C9 C10 110.4(2) . . ?
F4 C39 C40 121.0(2) . . ?
F4 C39 C38 119.3(2) . . ?
C40 C39 C38 119.7(2) . . ?
F15 C52 C47 121.1(2) . . ?
F15 C52 C51 115.1(2) . . ?
C47 C52 C51 123.7(3) . . ?
F14 C51 C52 120.4(3) . . ?
F14 C51 C50 119.5(2) . . ?
C50 C51 C52 120.1(2) . . ?
C19 C23 C24 108.3(2) . . ?
C25 C23 C19 113.8(2) . . ?
C25 C23 C24 109.6(2) . . ?
F8 C44 C43 120.4(3) . . ?
F8 C44 C45 120.3(3) . . ?
C43 C44 C45 119.3(3) . . ?
F6 C42 C41 119.7(2) . . ?
F6 C42 C43 115.6(2) . . ?
C43 C42 C41 124.7(3) . . ?
F9 C45 C46 120.5(3) . . ?
F9 C45 C44 119.9(2) . . ?
C44 C45 C46 119.6(3) . . ?
F13 C50 C49 120.1(3) . . ?
F13 C50 C51 121.0(3) . . ?
C51 C50 C49 118.9(2) . . ?
C2 C6 C7 109.1(2) . . ?
C8 C6 C2 112.6(2) . . ?
C8 C6 C7 107.4(2) . . ?
C4 C12 C14 114.6(2) . . ?
C4 C12 C13 111.1(2) . . ?
C13 C12 C14 110.2(2) . . ?
C5 C15 C16 107.3(2) . . ?
C17 C15 C5 114.9(2) . . ?
C17 C15 C16 109.4(2) . . ?
C22 C32 C34 115.3(2) . . ?
C22 C32 C33 106.9(2) . . ?
C34 C32 C33 107.6(2) . . ?
N1 B1 C35 107.4(2) . . ?
N1 B1 C41 112.5(2) . . ?
N1 B1 C47 106.7(2) . . ?
C35 B1 C41 105.9(2) . . ?
C47 B1 C35 113.1(2) . . ?
C47 B1 C41 111.3(2) . . ?
C54 C53 C55 121.2(5) . 2_766 ?
C54 C53 C57 121.2(5) . 2_766 ?
C53 C54 C55 117.7(6) . . ?
C53 C54 C57 117.7(6) . . ?
C54 C55 C53 121.1(5) . 2_766 ?
C56 C55 C53 119.1(7) . 2_766 ?
C56 C55 C54 119.7(7) . . ?
C54 C57 C53 121.1(5) . 2_766 ?
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 F1 2.5969(14) . ?
U1 N1 1.893(2) . ?
U1 C3 2.779(3) . ?
U1 C4 2.806(3) . ?
U1 C20 2.790(2) . ?
U1 C18 2.820(3) . ?
U1 C1 2.744(3) . ?
U1 C5 2.820(3) . ?
U1 C2 2.785(3) . ?
U1 C19 2.830(3) . ?
U1 C21 2.723(3) . ?
U1 C22 2.813(3) . ?
F1 C36 1.394(3) . ?
F11 C48 1.353(3) . ?
F5 C40 1.350(3) . ?
F6 C42 1.352(3) . ?
F15 C52 1.348(3) . ?
F10 C46 1.353(3) . ?
F12 C49 1.345(3) . ?
F3 C38 1.338(3) . ?
F4 C39 1.346(3) . ?
F2 C37 1.346(3) . ?
F7 C43 1.347(3) . ?
F9 C45 1.344(3) . ?
F14 C51 1.348(3) . ?
F13 C50 1.342(3) . ?
F8 C44 1.344(3) . ?
N1 B1 1.557(3) . ?
C3 C4 1.461(4) . ?
C3 C2 1.430(4) . ?
C3 C9 1.518(4) . ?
C36 C35 1.376(4) . ?
C36 C37 1.379(4) . ?
C4 C5 1.412(4) . ?
C4 C12 1.513(4) . ?
C20 C19 1.430(4) . ?
C20 C26 1.518(4) . ?
C20 C21 1.433(4) . ?
C48 C49 1.375(4) . ?
C48 C47 1.389(4) . ?
C35 C40 1.394(4) . ?
C35 B1 1.661(4) . ?
C41 C46 1.390(4) . ?
C41 C42 1.387(4) . ?
C41 B1 1.665(4) . ?
C40 C39 1.371(4) . ?
C18 C19 1.409(4) . ?
C18 C22 1.405(4) . ?
C37 C38 1.375(4) . ?
C28 C26 1.527(4) . ?
C1 C5 1.398(4) . ?
C1 C2 1.400(4) . ?
C5 C15 1.528(4) . ?
C2 C6 1.528(4) . ?
C19 C23 1.525(4) . ?
C43 C44 1.368(4) . ?
C43 C42 1.380(4) . ?
C49 C50 1.377(4) . ?
C46 C45 1.382(4) . ?
C47 C52 1.384(4) . ?
C47 B1 1.650(4) . ?
C26 C27 1.539(4) . ?
C21 C29 1.518(4) . ?
C21 C22 1.433(4) . ?
C29 C31 1.528(4) . ?
C29 C30 1.537(4) . ?
C22 C32 1.526(4) . ?
C38 C39 1.376(4) . ?
C9 C11 1.532(4) . ?
C9 C10 1.538(4) . ?
C52 C51 1.384(4) . ?
C51 C50 1.368(4) . ?
C23 C24 1.539(4) . ?
C23 C25 1.518(4) . ?
C44 C45 1.371(4) . ?
C8 C6 1.525(4) . ?
C6 C7 1.543(4) . ?
C12 C14 1.537(4) . ?
C12 C13 1.535(4) . ?
C34 C32 1.532(4) . ?
C15 C17 1.507(4) . ?
C15 C16 1.540(4) . ?
C32 C33 1.544(4) . ?
C53 C54 1.328(8) . ?
C53 C55 1.395(7) 2_766 ?
C53 C57 1.395(7) 2_766 ?
C54 C55 1.364(6) . ?
C54 C57 1.364(6) . ?
C55 C53 1.395(7) 2_766 ?
C55 C56 1.302(8) . ?
C57 C53 1.395(7) 2_766 ?
