#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:42:54 +0200 (dom 06 de sep de 2020) $
#$Revision: 256104 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/52/7705222.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_7705222
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         'C39 H67 I N U'
_chemical_formula_sum            'C39 H67 I N U'
_chemical_formula_weight         914.86
_chemical_name_systematic
Bis(1,2,3,4-tetrakis(iso-propyl)cyclopentadienyl)-(tert-butyl-isocyano)-iodo-uranium(iii)
_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             2020-04-21
_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                100.465(5)
_cell_angle_beta                 96.791(5)
_cell_angle_gamma                110.915(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3988(9)
_cell_length_b                   11.2181(11)
_cell_length_c                   18.702(2)
_cell_measurement_reflns_used    8074
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.30
_cell_volume                     1963.8(3)
_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 0.977
_diffrn_measured_fraction_theta_max 0.975
_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  0.0481
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20926
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.003
_diffrn_source                   'microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.943
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.3401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       Plate
_exptl_crystal_F_000             906
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-pentane'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.628
_refine_diff_density_min         -2.862
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0452
_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)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5777
_reflns_number_total             7025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02005b2.cif
_cod_data_source_block           mab_iii_194_0ma
_cod_depositor_comments
'Adding full bibliography for 7705221--7705223.cif.'
_cod_original_cell_volume        1963.8(4)
_cod_database_code               7705222
_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   0.790
_shelx_estimated_absorpt_t_min   0.360
_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
Uanis(C20) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C21) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Ternary CH refined with riding coordinates:
 C26(H26), C15(H15), C29(H29), C12(H12), C9(H9), C23(H23), C6(H6), C32(H32)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C18(H18)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C28(H28A,H28B,
 H28C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C30(H30A,
 H30B,H30C), C38(H38A,H38B,H38C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C),
 C39(H39A,H39B,H39C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C37(H37A,H37B,
 H37C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C13(H13A,H13B,H13C), C34(H34A,
 H34B,H34C)
;
_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 0.73081(3) 0.30268(2) 0.74345(2) 0.01334(11) Uani 1 1 d . . . . .
I1 I 0.94117(5) 0.22750(5) 0.83559(2) 0.01884(14) Uani 1 1 d . . . . .
N1 N 0.8848(6) 0.6515(6) 0.8573(3) 0.0148(13) Uani 1 1 d . . . . .
C26 C 0.8850(7) 0.6035(6) 0.6450(4) 0.0140(15) Uani 1 1 d . . . . .
H26 H 0.9728 0.6501 0.6839 0.017 Uiso 1 1 calc R . . . .
C31 C 1.1315(7) 0.5623(7) 0.7744(4) 0.0172(16) Uani 1 1 d . . . . .
H31A H 1.0987 0.6328 0.7697 0.026 Uiso 1 1 calc GR . . . .
H31B H 1.2335 0.6002 0.7924 0.026 Uiso 1 1 calc GR . . . .
H31C H 1.0854 0.5154 0.8096 0.026 Uiso 1 1 calc GR . . . .
C1 C 0.4534(7) 0.2355(7) 0.7441(4) 0.0160(16) Uani 1 1 d . . . . .
H1 H 0.4079 0.2582 0.7048 0.019 Uiso 1 1 calc R . . . .
C18 C 0.7337(7) 0.2348(7) 0.5955(4) 0.0156(15) Uani 1 1 d . . . . .
H18 H 0.6636 0.1501 0.5726 0.019 Uiso 1 1 calc R . . . .
C10 C 0.5293(8) 0.2897(7) 0.9875(4) 0.0202(17) Uani 1 1 d . . . . .
H10A H 0.5097 0.3690 0.9878 0.030 Uiso 1 1 calc GR . . . .
H10B H 0.5663 0.2902 1.0383 0.030 Uiso 1 1 calc GR . . . .
H10C H 0.4424 0.2117 0.9672 0.030 Uiso 1 1 calc GR . . . .
C19 C 0.7147(7) 0.3545(7) 0.5980(4) 0.0163(16) Uani 1 1 d . . . . .
C7 C 0.3348(8) 0.3915(8) 0.8610(4) 0.0216(17) Uani 1 1 d . . . . .
H7A H 0.2681 0.3429 0.8141 0.032 Uiso 1 1 calc GR . . . .
H7B H 0.3149 0.4677 0.8829 0.032 Uiso 1 1 calc GR . . . .
H7C H 0.3255 0.3339 0.8954 0.032 Uiso 1 1 calc GR . . . .
C4 C 0.5435(7) 0.1205(7) 0.8086(4) 0.0185(16) Uani 1 1 d . . . . .
C28 C 0.7790(8) 0.6627(7) 0.6673(4) 0.0211(17) Uani 1 1 d . . . . .
H28A H 0.6956 0.6279 0.6274 0.032 Uiso 1 1 calc GR . . . .
H28B H 0.8221 0.7586 0.6759 0.032 Uiso 1 1 calc GR . . . .
H28C H 0.7516 0.6393 0.7129 0.032 Uiso 1 1 calc GR . . . .
C14 C 0.5909(9) -0.0951(7) 0.7793(4) 0.0258(18) Uani 1 1 d . . . . .
H14A H 0.6297 -0.1480 0.8043 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.6536 -0.0548 0.7475 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.4981 -0.1516 0.7488 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.4697(7) 0.1149(7) 0.7390(4) 0.0162(16) Uani 1 1 d . . . . .
C20 C 0.8432(7) 0.4568(7) 0.6392(4) 0.0161(15) Uani 1 1 d . U . . .
C15 C 0.3873(8) -0.0078(7) 0.6746(4) 0.0198(17) Uani 1 1 d . . . . .
H15 H 0.4449 -0.0623 0.6679 0.024 Uiso 1 1 calc R . . . .
C29 C 1.0953(7) 0.4656(7) 0.6981(4) 0.0155(15) Uani 1 1 d . . . . .
H29 H 1.1260 0.3935 0.7065 0.019 Uiso 1 1 calc R . . . .
C36 C 0.9510(8) 0.7857(7) 0.9037(4) 0.0202(17) Uani 1 1 d . . . . .
C24 C 0.5533(8) 0.2730(8) 0.4723(4) 0.0239(18) Uani 1 1 d . . . . .
H24A H 0.6352 0.2831 0.4493 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.4832 0.2900 0.4404 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.5125 0.1832 0.4788 0.036 Uiso 1 1 calc GR . . . .
C21 C 0.9393(7) 0.3992(7) 0.6620(4) 0.0127(15) Uani 1 1 d . U . . .
C12 C 0.5775(8) 0.0124(7) 0.8371(4) 0.0190(16) Uani 1 1 d . . . . .
H12 H 0.6706 0.0575 0.8720 0.023 Uiso 1 1 calc R . . . .
C3 C 0.5736(7) 0.2474(7) 0.8566(4) 0.0156(15) Uani 1 1 d . . . . .
C9 C 0.6387(8) 0.2871(7) 0.9389(4) 0.0205(17) Uani 1 1 d . . . . .
H9 H 0.6718 0.2173 0.9492 0.025 Uiso 1 1 calc R . . . .
C16 C 0.2504(9) -0.0886(8) 0.6958(5) 0.039(2) Uani 1 1 d . . . . .
H16A H 0.1946 -0.0350 0.7045 0.058 Uiso 1 1 calc GR . . . .
H16B H 0.2723 -0.1158 0.7411 0.058 Uiso 1 1 calc GR . . . .
H16C H 0.1968 -0.1667 0.6554 0.058 Uiso 1 1 calc GR . . . .
C23 C 0.5990(8) 0.3718(7) 0.5487(4) 0.0174(16) Uani 1 1 d . . . . .
H23 H 0.6427 0.4607 0.5388 0.021 Uiso 1 1 calc R . . . .
C22 C 0.8704(7) 0.2583(7) 0.6315(4) 0.0140(15) Uani 1 1 d . U . . .
C2 C 0.5137(7) 0.3165(7) 0.8150(4) 0.0156(16) Uani 1 1 d . . . . .
C30 C 1.1842(8) 0.5324(8) 0.6463(4) 0.0207(17) Uani 1 1 d . . . . .
H30A H 1.1598 0.4710 0.5977 0.031 Uiso 1 1 calc GR . . . .
H30B H 1.2839 0.5586 0.6673 0.031 Uiso 1 1 calc GR . . . .
H30C H 1.1659 0.6104 0.6408 0.031 Uiso 1 1 calc GR . . . .
C38 C 0.8497(9) 0.8074(8) 0.9524(4) 0.0294(19) Uani 1 1 d . . . . .
H38A H 0.7616 0.7955 0.9209 0.044 Uiso 1 1 calc GR . . . .
H38B H 0.8918 0.8968 0.9842 0.044 Uiso 1 1 calc GR . . . .
H38C H 0.8305 0.7438 0.9834 0.044 Uiso 1 1 calc GR . . . .
C6 C 0.4839(8) 0.4380(7) 0.8467(4) 0.0189(16) Uani 1 1 d . . . . .
H6 H 0.5513 0.4880 0.8947 0.023 Uiso 1 1 calc R . . . .
C35 C 0.8324(7) 0.5453(8) 0.8208(4) 0.0199(17) Uani 1 1 d . . . . .
C8 C 0.4957(8) 0.5294(7) 0.7944(4) 0.0199(16) Uani 1 1 d . . . . .
H8A H 0.4221 0.4844 0.7497 0.030 Uiso 1 1 calc GR . . . .
H8B H 0.5881 0.5538 0.7806 0.030 Uiso 1 1 calc GR . . . .
H8C H 0.4845 0.6088 0.8194 0.030 Uiso 1 1 calc GR . . . .
C27 C 0.9215(8) 0.6377(7) 0.5726(4) 0.0222(17) Uani 1 1 d . . . . .
H27A H 0.9859 0.5976 0.5561 0.033 Uiso 1 1 calc GR . . . .
H27B H 0.9665 0.7334 0.5806 0.033 Uiso 1 1 calc GR . . . .
H27C H 0.8354 0.6041 0.5345 0.033 Uiso 1 1 calc GR . . . .
C32 C 0.9368(8) 0.1581(7) 0.6304(4) 0.0199(17) Uani 1 1 d . . . . .
H32 H 1.0009 0.1802 0.6794 0.024 Uiso 1 1 calc R . . . .
C39 C 1.0875(8) 0.7946(8) 0.9504(4) 0.0289(19) Uani 1 1 d . . . . .
H39A H 1.0648 0.7364 0.9843 0.043 Uiso 1 1 calc GR . . . .
H39B H 1.1406 0.8854 0.9792 0.043 Uiso 1 1 calc GR . . . .
H39C H 1.1442 0.7678 0.9176 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.7670(8) 0.4191(7) 0.9653(4) 0.0203(17) Uani 1 1 d . . . . .
H11A H 0.8397 0.4168 0.9368 0.030 Uiso 1 1 calc GR . . . .
H11B H 0.8044 0.4335 1.0182 0.030 Uiso 1 1 calc GR . . . .
H11C H 0.7383 0.4909 0.9578 0.030 Uiso 1 1 calc GR . . . .
C25 C 0.4727(8) 0.3718(7) 0.5805(4) 0.0217(17) Uani 1 1 d . . . . .
H25A H 0.4045 0.2812 0.5718 0.033 Uiso 1 1 calc GR . . . .
H25B H 0.4295 0.4228 0.5565 0.033 Uiso 1 1 calc GR . . . .
H25C H 0.5018 0.4114 0.6340 0.033 Uiso 1 1 calc GR . . . .
C37 C 0.9801(9) 0.8803(7) 0.8525(4) 0.031(2) Uani 1 1 d . . . . .
H37A H 1.0296 0.8532 0.8153 0.047 Uiso 1 1 calc GR . . . .
H37B H 1.0384 0.9696 0.8818 0.047 Uiso 1 1 calc GR . . . .
H37C H 0.8910 0.8787 0.8275 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.3515(8) 0.0241(7) 0.6017(4) 0.0248(18) Uani 1 1 d . . . . .
H17A H 0.2971 0.0795 0.6078 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.2959 -0.0576 0.5641 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.4383 0.0711 0.5859 0.037 Uiso 1 1 calc GR . . . .
C33 C 1.0242(9) 0.1635(8) 0.5689(4) 0.0250(18) Uani 1 1 d . . . . .
H33A H 0.9623 0.1407 0.5205 0.037 Uiso 1 1 calc GR . . . .
H33B H 1.0698 0.1007 0.5697 0.037 Uiso 1 1 calc GR . . . .
H33C H 1.0960 0.2524 0.5775 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.4705(9) -0.0505(8) 0.8829(4) 0.0286(19) Uani 1 1 d . . . . .
H13A H 0.3759 -0.0890 0.8519 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.4745 0.0168 0.9256 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.4927 -0.1195 0.9003 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.8277(8) 0.0175(7) 0.6166(4) 0.0263(18) Uani 1 1 d . . . . .
H34A H 0.7743 0.0113 0.6565 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.8756 -0.0437 0.6155 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.7635 -0.0051 0.5690 0.040 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'
I I -0.4742 1.8119 '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
C1 U1 I1 127.90(14) . . ?
C1 U1 C18 102.8(2) . . ?
C1 U1 C19 95.4(2) . . ?
C1 U1 C4 48.2(2) . . ?
C1 U1 C5 29.9(2) . . ?
C1 U1 C20 116.7(2) . . ?
C1 U1 C21 143.5(2) . . ?
C1 U1 C3 48.2(2) . . ?
C1 U1 C22 131.6(2) . . ?
C1 U1 C2 29.2(2) . . ?
C18 U1 I1 110.41(15) . . ?
C18 U1 C19 29.1(2) . . ?
C18 U1 C4 119.9(2) . . ?
C18 U1 C5 97.0(2) . . ?
C18 U1 C20 47.4(2) . . ?
C18 U1 C21 48.7(2) . . ?
C18 U1 C3 145.5(2) . . ?
C18 U1 C22 29.7(2) . . ?
C18 U1 C2 130.7(2) . . ?
C19 U1 I1 131.94(15) . . ?
C19 U1 C20 28.53(19) . . ?
C4 U1 I1 80.23(14) . . ?
C4 U1 C19 133.5(2) . . ?
C4 U1 C20 161.7(2) . . ?
C4 U1 C3 29.4(2) . . ?
C5 U1 I1 105.46(14) . . ?
C5 U1 C19 104.7(2) . . ?
C5 U1 C4 29.1(2) . . ?
C5 U1 C20 132.6(2) . . ?
C5 U1 C21 145.5(2) . . ?
C5 U1 C3 48.5(2) . . ?
C5 U1 C2 48.9(2) . . ?
C20 U1 I1 115.39(14) . . ?
C21 U1 I1 87.39(14) . . ?
C21 U1 C19 48.29(19) . . ?
C21 U1 C4 158.4(2) . . ?
C21 U1 C20 28.97(19) . . ?
C21 U1 C3 165.7(2) . . ?
C3 U1 I1 84.16(14) . . ?
C3 U1 C19 143.0(2) . . ?
C3 U1 C20 153.1(2) . . ?
C22 U1 I1 83.92(14) . . ?
C22 U1 C19 48.8(2) . . ?
C22 U1 C4 129.7(2) . . ?
C22 U1 C5 118.0(2) . . ?
C22 U1 C20 48.3(2) . . ?
C22 U1 C21 30.2(2) . . ?
C22 U1 C3 158.0(2) . . ?
C22 U1 C2 160.3(2) . . ?
C2 U1 I1 112.59(14) . . ?
C2 U1 C19 115.5(2) . . ?
C2 U1 C4 48.4(2) . . ?
C2 U1 C20 125.5(2) . . ?
C2 U1 C21 152.8(2) . . ?
C2 U1 C3 29.34(19) . . ?
C35 U1 I1 93.71(15) . . ?
C35 U1 C1 100.7(2) . . ?
C35 U1 C18 122.9(2) . . ?
C35 U1 C19 97.9(2) . . ?
C35 U1 C4 114.6(2) . . ?
C35 U1 C5 126.0(2) . . ?
C35 U1 C20 75.6(2) . . ?
C35 U1 C21 83.7(2) . . ?
C35 U1 C3 85.3(2) . . ?
C35 U1 C22 113.8(2) . . ?
C35 U1 C2 77.1(2) . . ?
C35 N1 C36 179.7(7) . . ?
C28 C26 H26 106.8 . . ?
C20 C26 H26 106.8 . . ?
C20 C26 C28 116.9(6) . . ?
C20 C26 C27 110.9(6) . . ?
C27 C26 H26 106.8 . . ?
C27 C26 C28 108.1(6) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
U1 C1 H1 111.6 . . ?
C5 C1 U1 77.0(4) . . ?
C5 C1 H1 124.8 . . ?
C2 C1 U1 78.7(4) . . ?
C2 C1 H1 124.8 . . ?
C2 C1 C5 110.3(6) . . ?
U1 C18 H18 110.8 . . ?
C19 C18 U1 81.0(4) . . ?
C19 C18 H18 124.5 . . ?
C22 C18 U1 75.8(4) . . ?
C22 C18 H18 124.5 . . ?
C22 C18 C19 111.1(6) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C18 C19 U1 69.9(4) . . ?
C18 C19 C20 106.2(6) . . ?
C18 C19 C23 125.6(6) . . ?
C20 C19 U1 76.9(4) . . ?
C20 C19 C23 126.1(6) . . ?
C23 C19 U1 131.0(5) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
C5 C4 U1 72.2(4) . . ?
C5 C4 C12 129.8(7) . . ?
C5 C4 C3 107.8(6) . . ?
C12 C4 U1 123.1(5) . . ?
C3 C4 U1 75.4(4) . . ?
C3 C4 C12 122.0(6) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C1 C5 U1 73.1(4) . . ?
C1 C5 C15 123.3(6) . . ?
C4 C5 U1 78.7(4) . . ?
C4 C5 C1 107.3(6) . . ?
C4 C5 C15 127.8(6) . . ?
C15 C5 U1 125.3(5) . . ?
C26 C20 U1 129.5(5) . . ?
C19 C20 U1 74.6(4) . . ?
C19 C20 C26 126.0(6) . . ?
C19 C20 C21 108.9(6) . . ?
C21 C20 U1 71.6(4) . . ?
C21 C20 C26 123.9(6) . . ?
C5 C15 H15 108.6 . . ?
C16 C15 C5 108.4(7) . . ?
C16 C15 H15 108.6 . . ?
C17 C15 C5 113.8(6) . . ?
C17 C15 H15 108.6 . . ?
C17 C15 C16 108.6(6) . . ?
C31 C29 H29 106.2 . . ?
C21 C29 C31 115.8(6) . . ?
C21 C29 H29 106.2 . . ?
C30 C29 C31 109.8(6) . . ?
C30 C29 H29 106.2 . . ?
C30 C29 C21 112.0(6) . . ?
N1 C36 C38 107.9(6) . . ?
N1 C36 C39 106.3(6) . . ?
N1 C36 C37 108.0(6) . . ?
C38 C36 C39 111.5(6) . . ?
C38 C36 C37 111.2(6) . . ?
C37 C36 C39 111.7(7) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C20 C21 U1 79.4(4) . . ?
C20 C21 C29 129.5(6) . . ?
C20 C21 C22 107.4(6) . . ?
C29 C21 U1 122.1(4) . . ?
C22 C21 U1 72.8(4) . . ?
C22 C21 C29 122.2(6) . . ?
C4 C12 H12 106.6 . . ?
C14 C12 C4 116.9(6) . . ?
C14 C12 H12 106.6 . . ?
C14 C12 C13 109.5(6) . . ?
C13 C12 C4 110.2(6) . . ?
C13 C12 H12 106.6 . . ?
C4 C3 U1 75.2(4) . . ?
C4 C3 C9 124.2(6) . . ?
C9 C3 U1 123.9(5) . . ?
C2 C3 U1 73.3(4) . . ?
C2 C3 C4 107.3(6) . . ?
C2 C3 C9 128.0(6) . . ?
C10 C9 H9 106.8 . . ?
C10 C9 C11 108.6(6) . . ?
C3 C9 C10 111.7(6) . . ?
C3 C9 H9 106.8 . . ?
C3 C9 C11 115.6(6) . . ?
C11 C9 H9 106.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C23 C24 111.0(6) . . ?
C19 C23 H23 105.7 . . ?
C24 C23 H23 105.7 . . ?
C25 C23 C19 117.2(6) . . ?
C25 C23 C24 110.5(6) . . ?
C25 C23 H23 105.7 . . ?
C18 C22 U1 74.5(4) . . ?
C18 C22 C21 106.3(6) . . ?
C18 C22 C32 126.4(6) . . ?
C21 C22 U1 77.0(4) . . ?
C21 C22 C32 126.9(6) . . ?
C32 C22 U1 119.5(4) . . ?
C1 C2 U1 72.1(4) . . ?
C1 C2 C3 107.3(6) . . ?
C1 C2 C6 124.3(6) . . ?
C3 C2 U1 77.4(4) . . ?
C3 C2 C6 126.5(6) . . ?
C6 C2 U1 128.7(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C7 C6 C2 108.3(6) . . ?
C7 C6 H6 109.0 . . ?
C7 C6 C8 108.1(6) . . ?
C2 C6 H6 109.0 . . ?
C8 C6 C2 113.2(6) . . ?
C8 C6 H6 109.0 . . ?
N1 C35 U1 175.6(6) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C32 H32 108.7 . . ?
C22 C32 C33 109.9(6) . . ?
C22 C32 C34 112.5(6) . . ?
C33 C32 H32 108.7 . . ?
C34 C32 H32 108.7 . . ?
C34 C32 C33 108.4(6) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 I1 3.0690(5) . ?
U1 C1 2.711(7) . ?
U1 C18 2.740(7) . ?
U1 C19 2.882(7) . ?
U1 C4 2.843(7) . ?
U1 C5 2.760(7) . ?
U1 C20 2.911(7) . ?
U1 C21 2.811(7) . ?
U1 C3 2.846(7) . ?
U1 C22 2.756(7) . ?
U1 C2 2.794(7) . ?
U1 C35 2.602(8) . ?
N1 C36 1.462(9) . ?
N1 C35 1.156(9) . ?
C26 H26 1.0000 . ?
C26 C28 1.536(10) . ?
C26 C20 1.524(9) . ?
C26 C27 1.528(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.541(9) . ?
C1 H1 0.9500 . ?
C1 C5 1.410(10) . ?
C1 C2 1.392(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.419(10) . ?
C18 C22 1.409(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.543(10) . ?
C19 C20 1.428(10) . ?
C19 C23 1.517(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.523(10) . ?
C4 C5 1.410(10) . ?
C4 C12 1.541(10) . ?
C4 C3 1.442(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.526(10) . ?
C5 C15 1.546(9) . ?
C20 C21 1.435(10) . ?
C15 H15 1.0000 . ?
C15 C16 1.533(11) . ?
C15 C17 1.508(10) . ?
C29 H29 1.0000 . ?
C29 C21 1.529(10) . ?
C29 C30 1.527(10) . ?
C36 C38 1.526(11) . ?
C36 C39 1.536(11) . ?
C36 C37 1.532(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.544(10) . ?
C21 C22 1.451(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.534(11) . ?
C3 C9 1.523(10) . ?
C3 C2 1.429(9) . ?
C9 H9 1.0000 . ?
C9 C11 1.544(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C25 1.504(10) . ?
C22 C32 1.513(10) . ?
C2 C6 1.534(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C8 1.525(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.545(10) . ?
C32 C34 1.532(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
