# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mab_iv_007_0ma
_database_code_depnum_ccdc_archive 'CCDC 2006480'
loop_
_audit_author_name
_audit_author_address
'Michael Boreen'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_mab_iv_007_0ma      
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       2.80 eA-3  
RESPONSE: Likely due to minor unresolved twinning or disorder.
;
_vrf_PLAT094_mab_iv_007_0ma      
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       7.21 Report
RESPONSE: Large Q-peak near U(1) is likely due to minor unresolved twinning
or disorder.
;
# end Validation Reply Form
_audit_creation_date             2020-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'Bis(1,2,3,4-tetrakis(iso-propyl)cyclopentadienyl)-tetrakis(tert-butyl-isocyano)-uranium(iv) bis(tetrakis(pentafluorophenyl)borate)'
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9587(3)
_cell_length_b                   13.9699(6)
_cell_length_c                   16.9802(4)
_cell_angle_alpha                105.1690(10)
_cell_angle_beta                 111.9920(10)
_cell_angle_gamma                95.6830(10)
_cell_volume                     2890.56(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9421
_reflns_number_total             10440
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         6.758
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.092
_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
_refine_special_details          BYPASS
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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) . . ?

_smtbx_masks_special_details     ?
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 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether/THF (20:1)'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mab_iii_194_0ma
_database_code_depnum_ccdc_archive 'CCDC 2006482'
loop_
_audit_author_name
_audit_author_address
'Michael Boreen'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mab_iii_194_0ma     
;
PROBLEM: Check Calcd Resid. Dens.  1.07A   From U1              2.74 eA-3  
RESPONSE: Possible minor unresolved twinning.
;
_vrf_PLAT972_mab_iii_194_0ma     
;
PROBLEM: Check Calcd Resid. Dens.  1.01A   From U1             -2.87 eA-3  
RESPONSE: Possible minor unresolved twinning.
;
# end Validation Reply Form
_audit_creation_date             2020-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
Bis(1,2,3,4-tetrakis(iso-propyl)cyclopentadienyl)-(tert-butyl-isocyano)-iodo-uranium(iii)
_chemical_formula_moiety         'C39 H67 I N U'
_chemical_formula_sum            'C39 H67 I N U'
_chemical_formula_weight         914.86
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3988(9)
_cell_length_b                   11.2181(11)
_cell_length_c                   18.702(2)
_cell_angle_alpha                100.465(5)
_cell_angle_beta                 96.791(5)
_cell_angle_gamma                110.915(4)
_cell_volume                     1963.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8074
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.360
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5777
_reflns_number_total             7025
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         2.628
_refine_diff_density_min         -2.862
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.048
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mab_iii_187
_database_code_depnum_ccdc_archive 'CCDC 2006481'
loop_
_audit_author_name
_audit_author_address
'Michael Boreen'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-05-28 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_mab_iii_187         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: Improper beamstop correction
;
# end Validation Reply Form
_audit_creation_date             2020-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'Bis(1,2,3,4-tetrakis(iso-propyl)cyclopentadienyl)-bis(tert-butyl-isocyano)-iodo-uranium(iv) tetrakis(pentafluorophenyl)borate'
_chemical_formula_moiety         'C44 H76 I N2 U, C24 B F20'
_chemical_formula_sum            'C68 H76 B F20 I N2 U'
_chemical_formula_weight         1677.04
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2004(4)
_cell_length_b                   19.9489(3)
_cell_length_c                   19.6155(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.882(2)
_cell_angle_gamma                90
_cell_volume                     6608.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3760
_cell_measurement_theta_min      2.9470
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78798
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.801
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  66.00   0.50    1.00    --  -17.33  72.00  79.00  242
  2  ω    -66.00  44.00   0.50    1.00    --   17.64 -72.00 -49.00  220
  3  ω     40.00  66.00   0.50    1.00    --   17.64  72.00  79.00   52
  4  ω   -108.00 -44.00   0.50    1.00    --  -17.33 179.00-180.00  128
  5  ω    -93.00 -44.00   0.50    1.00    --  -17.33-179.00  90.00   98
  6  ω    -43.00  23.00   0.50    1.00    --  -17.33 -77.00  60.00  132
  7  ω    -23.00  46.00   0.50    1.00    --   17.64  38.00 120.00  138
  8  ω    -45.00 -20.00   0.50    1.00    --   17.64 -77.00-180.00   50
  9  ω    -19.00   7.00   0.50    1.00    --   17.64 -77.00-180.00   52
 10  ω     56.00  82.00   0.50    1.00    --   17.64 179.00 120.00   52
 11  ω     59.00 100.00   0.50    1.00    --   17.64  38.00 120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11517
_reflns_number_total             13508
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         13508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.053
_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)+(0.0288P)²+8.8803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C23(H23), C12(H12), C32(H32), C26(H26), C6(H6), C29(H29), C9(H9), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C18(H18)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C31(H31A,H31B,H31C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C34(H34A,H34B,H34C), C24(H24A,
 H24B,H24C), C27(H27A,H27B,H27C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C),
 C37(H37A,H37B,H37C), C30(H30A,H30B,H30C), C39(H39A,H39B,H39C), C42(H42A,H42B,
 H42C), C7(H7A,H7B,H7C), C33(H33A,H33B,H33C), C14(H14A,H14B,H14C), C44(H44A,
 H44B,H44C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.73678(2) 0.40276(2) 0.99973(2) 0.01114(5) Uani 1 1 d . . . . .
F1 F 0.60727(12) 0.63364(10) 0.55250(12) 0.0196(5) Uani 1 1 d . . . . .
F15 F 0.84271(13) 0.51490(11) 0.46709(11) 0.0205(5) Uani 1 1 d . . . . .
F16 F 0.66196(12) 0.69042(10) 0.44081(11) 0.0176(5) Uani 1 1 d . . . . .
F10 F 0.68978(12) 0.57461(10) 0.37431(10) 0.0166(4) Uani 1 1 d . . . . .
F7 F 0.56105(13) 0.43160(11) 0.53770(12) 0.0240(5) Uani 1 1 d . . . . .
F6 F 0.68428(13) 0.51079(10) 0.60538(11) 0.0192(5) Uani 1 1 d . . . . .
F5 F 0.88301(12) 0.67757(11) 0.65258(11) 0.0213(5) Uani 1 1 d . . . . .
F20 F 0.93318(12) 0.62849(11) 0.53794(12) 0.0208(5) Uani 1 1 d . . . . .
F4 F 0.85849(13) 0.76914(11) 0.74145(12) 0.0257(5) Uani 1 1 d . . . . .
F3 F 0.71085(14) 0.79058(11) 0.74021(12) 0.0245(5) Uani 1 1 d . . . . .
F11 F 0.84063(13) 0.55313(10) 0.70496(11) 0.0208(5) Uani 1 1 d . . . . .
F9 F 0.56837(13) 0.49413(11) 0.30903(11) 0.0235(5) Uani 1 1 d . . . . .
F8 F 0.49919(13) 0.42422(11) 0.38695(13) 0.0263(5) Uani 1 1 d . . . . .
F2 F 0.58630(13) 0.71958(11) 0.64533(13) 0.0261(5) Uani 1 1 d . . . . .
F19 F 0.96363(13) 0.72343(12) 0.45812(13) 0.0284(5) Uani 1 1 d . . . . .
F13 F 0.99903(14) 0.38451(11) 0.66633(14) 0.0306(6) Uani 1 1 d . . . . .
F14 F 0.94714(14) 0.41694(11) 0.52059(13) 0.0284(6) Uani 1 1 d . . . . .
F17 F 0.69484(14) 0.78444(11) 0.36076(12) 0.0254(5) Uani 1 1 d . . . . .
F12 F 0.94261(14) 0.45331(11) 0.75602(12) 0.0292(6) Uani 1 1 d . . . . .
F18 F 0.84672(14) 0.80339(11) 0.36897(13) 0.0293(6) Uani 1 1 d . . . . .
N1 N 0.79517(18) 0.45982(15) 1.19360(16) 0.0154(7) Uani 1 1 d . . . . .
C59 C 0.9181(2) 0.46993(19) 0.6839(2) 0.0209(9) Uani 1 1 d . . . . .
C41 C 0.5370(2) 0.32031(19) 0.7445(2) 0.0210(8) Uani 1 1 d . . . . .
C57 C 0.8377(2) 0.54107(18) 0.58294(19) 0.0144(8) Uani 1 1 d . . . . .
C38 C 0.8881(2) 0.4502(2) 1.3192(2) 0.0240(9) Uani 1 1 d . . . . .
H38A H 0.8846 0.4012 1.3159 0.036 Uiso 1 1 calc GR . . . .
H38B H 0.8999 0.4640 1.3701 0.036 Uiso 1 1 calc GR . . . .
H38C H 0.9303 0.4657 1.3034 0.036 Uiso 1 1 calc GR . . . .
C31 C 0.6378(2) 0.55873(19) 1.0901(2) 0.0202(8) Uani 1 1 d . . . . .
H31A H 0.5857 0.5576 1.0501 0.030 Uiso 1 1 calc GR . . . .
H31B H 0.6361 0.5892 1.1287 0.030 Uiso 1 1 calc GR . . . .
H31C H 0.6518 0.5136 1.1104 0.030 Uiso 1 1 calc GR . . . .
C10 C 0.7357(3) 0.14335(19) 0.9528(2) 0.0267(9) Uani 1 1 d . . . . .
H10A H 0.7932 0.1444 0.9664 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.7113 0.1178 0.9073 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.7232 0.1220 0.9922 0.040 Uiso 1 1 calc GR . . . .
C46 C 0.6732(2) 0.66234(17) 0.60035(19) 0.0148(8) Uani 1 1 d . . . . .
N2 N 0.59809(19) 0.34150(15) 0.81496(17) 0.0168(7) Uani 1 1 d . . . . .
B1 B 0.7686(2) 0.5976(2) 0.5424(2) 0.0126(8) Uani 1 1 d . . . . .
C23 C 0.6901(2) 0.49710(18) 0.80898(19) 0.0149(8) Uani 1 1 d . . . . .
H23 H 0.6328 0.4848 0.7865 0.018 Uiso 1 1 calc R . . . .
C68 C 0.8710(2) 0.66405(18) 0.49404(19) 0.0142(8) Uani 1 1 d . . . . .
C35 C 0.7802(2) 0.44201(17) 1.1346(2) 0.0148(8) Uani 1 1 d . . . . .
C3 C 0.7627(2) 0.26491(18) 0.9922(2) 0.0143(7) Uani 1 1 d . . . . .
C22 C 0.7984(2) 0.52958(17) 1.00927(19) 0.0133(7) Uani 1 1 d . . . . .
C45 C 0.7477(2) 0.64791(17) 0.60007(19) 0.0131(7) Uani 1 1 d . . . . .
C5 C 0.8515(2) 0.31751(18) 1.09498(19) 0.0144(7) Uani 1 1 d . . . . .
C11 C 0.6187(2) 0.21375(19) 0.9407(2) 0.0217(9) Uani 1 1 d . . . . .
H11A H 0.5845 0.1882 0.8980 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.5986 0.2597 0.9379 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.6191 0.1924 0.9858 0.033 Uiso 1 1 calc GR . . . .
C28 C 0.5229(2) 0.48109(18) 0.8592(2) 0.0176(8) Uani 1 1 d . . . . .
H28A H 0.5350 0.4692 0.8160 0.026 Uiso 1 1 calc GR . . . .
H28B H 0.4676 0.4958 0.8433 0.026 Uiso 1 1 calc GR . . . .
H28C H 0.5310 0.4419 0.8913 0.026 Uiso 1 1 calc GR . . . .
C20 C 0.6661(2) 0.52320(17) 0.93143(19) 0.0126(7) Uani 1 1 d . . . . .
C63 C 0.7947(2) 0.65180(17) 0.49144(18) 0.0126(7) Uani 1 1 d . . . . .
C25 C 0.7385(2) 0.44663(18) 0.7835(2) 0.0190(8) Uani 1 1 d . . . . .
H25A H 0.7940 0.4609 0.8013 0.028 Uiso 1 1 calc GR . . . .
H25B H 0.7174 0.4446 0.7298 0.028 Uiso 1 1 calc GR . . . .
H25C H 0.7351 0.4022 0.8034 0.028 Uiso 1 1 calc GR . . . .
C64 C 0.7384(2) 0.69544(17) 0.44582(19) 0.0146(8) Uani 1 1 d . . . . .
C61 C 0.9206(2) 0.45119(19) 0.5661(2) 0.0205(8) Uani 1 1 d . . . . .
C12 C 0.7415(2) 0.24061(19) 1.1143(2) 0.0195(8) Uani 1 1 d . . . . .
H12 H 0.6843 0.2369 1.0819 0.023 Uiso 1 1 calc R . . . .
C19 C 0.7144(2) 0.50146(17) 0.89195(19) 0.0136(7) Uani 1 1 d . . . . .
C51 C 0.6921(2) 0.54980(17) 0.49427(18) 0.0115(7) Uani 1 1 d . . . . .
C32 C 0.8753(2) 0.55204(18) 1.0699(2) 0.0159(8) Uani 1 1 d . . . . .
H32 H 0.8754 0.5356 1.1181 0.019 Uiso 1 1 calc R . . . .
C26 C 0.5773(2) 0.53777(18) 0.90108(19) 0.0154(8) Uani 1 1 d . . . . .
H26 H 0.5627 0.5482 0.9443 0.018 Uiso 1 1 calc R . . . .
C6 C 0.8327(2) 0.29450(17) 0.89869(19) 0.0150(8) Uani 1 1 d . . . . .
H6 H 0.7814 0.3037 0.8573 0.018 Uiso 1 1 calc R . . . .
C1 C 0.8718(2) 0.33268(17) 1.0335(2) 0.0144(7) Uani 1 1 d . . . . .
H1 H 0.9141 0.3609 1.0345 0.017 Uiso 1 1 calc R . . . .
C2 C 0.8193(2) 0.29925(17) 0.97069(19) 0.0143(7) Uani 1 1 d . . . . .
C52 C 0.6564(2) 0.50922(18) 0.5312(2) 0.0158(8) Uani 1 1 d . . . . .
C21 C 0.7184(2) 0.54131(17) 1.00383(19) 0.0130(7) Uani 1 1 d . . . . .
C55 C 0.5961(2) 0.50012(18) 0.38267(19) 0.0165(8) Uani 1 1 d . . . . .
C50 C 0.8080(2) 0.68610(18) 0.64942(19) 0.0157(8) Uani 1 1 d . . . . .
C36 C 0.8096(2) 0.48059(19) 1.26979(19) 0.0183(8) Uani 1 1 d . . . . .
C29 C 0.6998(2) 0.58346(17) 1.0604(2) 0.0161(8) Uani 1 1 d . . . . .
H29 H 0.7506 0.5878 1.1039 0.019 Uiso 1 1 calc R . . . .
C56 C 0.6602(2) 0.54165(18) 0.41880(19) 0.0141(8) Uani 1 1 d . . . . .
C9 C 0.7032(2) 0.21537(18) 0.9413(2) 0.0170(8) Uani 1 1 d . . . . .
H9 H 0.6977 0.2280 0.8903 0.020 Uiso 1 1 calc R . . . .
C54 C 0.5613(2) 0.46337(18) 0.4219(2) 0.0171(8) Uani 1 1 d . . . . .
C34 C 0.9475(2) 0.52312(19) 1.0583(2) 0.0185(8) Uani 1 1 d . . . . .
H34A H 0.9425 0.4742 1.0538 0.028 Uiso 1 1 calc GR . . . .
H34B H 0.9955 0.5347 1.1004 0.028 Uiso 1 1 calc GR . . . .
H34C H 0.9507 0.5419 1.0133 0.028 Uiso 1 1 calc GR . . . .
C48 C 0.7225(2) 0.74344(17) 0.6959(2) 0.0170(8) Uani 1 1 d . . . . .
C60 C 0.9464(2) 0.43453(18) 0.6393(2) 0.0216(9) Uani 1 1 d . . . . .
C58 C 0.8650(2) 0.52167(18) 0.65576(19) 0.0148(8) Uani 1 1 d . . . . .
C18 C 0.7936(2) 0.50340(17) 0.94059(19) 0.0141(7) Uani 1 1 d . . . . .
H18 H 0.8375 0.4892 0.9292 0.017 Uiso 1 1 calc R . . . .
C62 C 0.8669(2) 0.50234(18) 0.5399(2) 0.0163(8) Uani 1 1 d . . . . .
C4 C 0.7823(2) 0.27654(17) 1.0691(2) 0.0154(8) Uani 1 1 d . . . . .
C53 C 0.5932(2) 0.46785(18) 0.4974(2) 0.0166(8) Uani 1 1 d . . . . .
C40 C 0.6427(2) 0.35930(18) 0.8711(2) 0.0153(8) Uani 1 1 d . . . . .
C15 C 0.9080(2) 0.32923(19) 1.1737(2) 0.0192(8) Uani 1 1 d . . . . .
H15 H 0.8761 0.3412 1.2038 0.023 Uiso 1 1 calc R . . . .
C24 C 0.7020(3) 0.56652(19) 0.7805(2) 0.0214(9) Uani 1 1 d . . . . .
H24A H 0.7584 0.5781 0.8007 0.032 Uiso 1 1 calc GR . . . .
H24B H 0.6721 0.6001 0.7960 0.032 Uiso 1 1 calc GR . . . .
H24C H 0.6832 0.5656 0.7268 0.032 Uiso 1 1 calc GR . . . .
C65 C 0.7537(2) 0.74502(18) 0.40421(19) 0.0172(8) Uani 1 1 d . . . . .
C27 C 0.5564(2) 0.60028(18) 0.8515(2) 0.0220(9) Uani 1 1 d . . . . .
H27A H 0.5543 0.5883 0.8024 0.033 Uiso 1 1 calc GR . . . .
H27B H 0.5968 0.6348 0.8725 0.033 Uiso 1 1 calc GR . . . .
H27C H 0.5047 0.6175 0.8480 0.033 Uiso 1 1 calc GR . . . .
C47 C 0.6602(2) 0.70815(18) 0.6481(2) 0.0166(8) Uani 1 1 d . . . . .
C8 C 0.8942(2) 0.34513(19) 0.8949(2) 0.0219(9) Uani 1 1 d . . . . .
H8A H 0.8800 0.3900 0.9061 0.033 Uiso 1 1 calc GR . . . .
H8B H 0.8955 0.3449 0.8454 0.033 Uiso 1 1 calc GR . . . .
H8C H 0.9465 0.3329 0.9307 0.033 Uiso 1 1 calc GR . . . .
C49 C 0.7971(2) 0.73303(18) 0.6965(2) 0.0189(8) Uani 1 1 d . . . . .
C67 C 0.8889(2) 0.71372(19) 0.4528(2) 0.0190(8) Uani 1 1 d . . . . .
C66 C 0.8298(2) 0.75433(19) 0.4079(2) 0.0204(8) Uani 1 1 d . . . . .
C17 C 0.9684(2) 0.3849(2) 1.1822(2) 0.0234(9) Uani 1 1 d . . . . .
H17A H 1.0025 0.3726 1.1556 0.035 Uiso 1 1 calc GR . . . .
H17B H 1.0008 0.3910 1.2344 0.035 Uiso 1 1 calc GR . . . .
H17C H 0.9406 0.4267 1.1621 0.035 Uiso 1 1 calc GR . . . .
C37 C 0.8123(3) 0.55679(19) 1.2725(2) 0.0252(9) Uani 1 1 d . . . . .
H37A H 0.8552 0.5728 1.2579 0.038 Uiso 1 1 calc GR . . . .
H37B H 0.8216 0.5719 1.3225 0.038 Uiso 1 1 calc GR . . . .
H37C H 0.7617 0.5748 1.2387 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.6767(3) 0.65479(19) 1.0299(2) 0.0246(9) Uani 1 1 d . . . . .
H30A H 0.6225 0.6545 0.9933 0.037 Uiso 1 1 calc GR . . . .
H30B H 0.7131 0.6701 1.0068 0.037 Uiso 1 1 calc GR . . . .
H30C H 0.6798 0.6852 1.0701 0.037 Uiso 1 1 calc GR . . . .
C39 C 0.7403(3) 0.4532(2) 1.2871(2) 0.0250(9) Uani 1 1 d . . . . .
H39A H 0.6909 0.4734 1.2539 0.037 Uiso 1 1 calc GR . . . .
H39B H 0.7479 0.4640 1.3380 0.037 Uiso 1 1 calc GR . . . .
H39C H 0.7376 0.4044 1.2806 0.037 Uiso 1 1 calc GR . . . .
C42 C 0.4571(2) 0.3356(2) 0.7489(2) 0.0286(10) Uani 1 1 d . . . . .
H42A H 0.4539 0.3141 0.7927 0.043 Uiso 1 1 calc GR . . . .
H42B H 0.4148 0.3183 0.7050 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.4510 0.3842 0.7520 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.8613(2) 0.22413(19) 0.8882(2) 0.0208(8) Uani 1 1 d . . . . .
H7A H 0.9039 0.2100 0.9336 0.031 Uiso 1 1 calc GR . . . .
H7B H 0.8811 0.2251 0.8481 0.031 Uiso 1 1 calc GR . . . .
H7C H 0.8172 0.1924 0.8761 0.031 Uiso 1 1 calc GR . . . .
C33 C 0.8826(2) 0.6281(2) 1.0730(2) 0.0262(9) Uani 1 1 d . . . . .
H33A H 0.8798 0.6451 1.0252 0.039 Uiso 1 1 calc GR . . . .
H33B H 0.9334 0.6409 1.1109 0.039 Uiso 1 1 calc GR . . . .
H33C H 0.8393 0.6473 1.0849 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.7440(3) 0.2760(2) 1.1846(2) 0.0272(10) Uani 1 1 d . . . . .
H14A H 0.7987 0.2771 1.2202 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.7108 0.2515 1.2056 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.7241 0.3218 1.1728 0.041 Uiso 1 1 calc GR . . . .
C44 C 0.5496(3) 0.3591(2) 0.6834(2) 0.0275(10) Uani 1 1 d . . . . .
H44A H 0.5408 0.4069 0.6888 0.041 Uiso 1 1 calc GR . . . .
H44B H 0.5122 0.3433 0.6358 0.041 Uiso 1 1 calc GR . . . .
H44C H 0.6039 0.3521 0.6860 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.7719(3) 0.1680(2) 1.1341(3) 0.0335(11) Uani 1 1 d . . . . .
H13A H 0.7945 0.1520 1.0989 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.7277 0.1389 1.1321 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.8126 0.1671 1.1837 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.9527(3) 0.2639(2) 1.2040(2) 0.0320(10) Uani 1 1 d . . . . .
H16A H 0.9146 0.2284 1.2019 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.9884 0.2706 1.2551 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.9834 0.2508 1.1745 0.048 Uiso 1 1 calc GR . . . .
C43 C 0.5469(3) 0.2452(2) 0.7367(2) 0.0337(11) Uani 1 1 d . . . . .
H43A H 0.6016 0.2358 0.7418 0.051 Uiso 1 1 calc GR . . . .
H43B H 0.5106 0.2303 0.6883 0.051 Uiso 1 1 calc GR . . . .
H43C H 0.5351 0.2213 0.7750 0.051 Uiso 1 1 calc GR . . . .
I1 I 0.59354(2) 0.37652(2) 1.03574(2) 0.02257(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C35 2.584(4) . ?
U1 C3 2.803(4) . ?
U1 C22 2.745(3) . ?
U1 C5 2.799(3) . ?
U1 C20 2.818(3) . ?
U1 C19 2.805(3) . ?
U1 C1 2.686(3) . ?
U1 C2 2.735(3) . ?
U1 C21 2.789(3) . ?
U1 C18 2.709(3) . ?
U1 C4 2.835(3) . ?
U1 C40 2.613(4) . ?
F1 C46 1.345(4) . ?
F15 C62 1.351(4) . ?
F16 C64 1.361(4) . ?
F10 C56 1.354(4) . ?
F7 C53 1.354(4) . ?
F6 C52 1.352(4) . ?
F5 C50 1.354(4) . ?
F20 C68 1.342(4) . ?
F4 C49 1.346(4) . ?
F3 C48 1.349(4) . ?
F11 C58 1.357(4) . ?
F9 C55 1.346(4) . ?
F8 C54 1.334(4) . ?
F2 C47 1.344(4) . ?
F19 C67 1.338(4) . ?
F13 C60 1.348(4) . ?
F14 C61 1.348(4) . ?
F17 C65 1.346(4) . ?
F12 C59 1.356(4) . ?
F18 C66 1.346(4) . ?
N1 C35 1.143(4) . ?
N1 C36 1.477(4) . ?
C59 C60 1.367(6) . ?
C59 C58 1.381(5) . ?
C41 N2 1.476(5) . ?
C41 C42 1.519(6) . ?
C41 C44 1.514(5) . ?
C41 C43 1.523(6) . ?
C57 B1 1.655(5) . ?
C57 C58 1.381(5) . ?
C57 C62 1.389(5) . ?
C38 C36 1.522(5) . ?
C31 C29 1.532(5) . ?
C10 C9 1.538(5) . ?
C46 C45 1.390(5) . ?
C46 C47 1.391(5) . ?
N2 C40 1.154(5) . ?
B1 C45 1.658(5) . ?
B1 C63 1.659(5) . ?
B1 C51 1.661(5) . ?
C23 C25 1.538(5) . ?
C23 C19 1.522(5) . ?
C23 C24 1.538(5) . ?
C68 C63 1.391(5) . ?
C68 C67 1.393(5) . ?
C3 C2 1.425(5) . ?
C3 C9 1.530(5) . ?
C3 C4 1.434(5) . ?
C22 C32 1.527(5) . ?
C22 C21 1.438(5) . ?
C22 C18 1.416(5) . ?
C45 C50 1.389(5) . ?
C5 C1 1.419(5) . ?
C5 C4 1.427(5) . ?
C5 C15 1.521(5) . ?
C11 C9 1.533(5) . ?
C28 C26 1.526(5) . ?
C20 C19 1.438(5) . ?
C20 C26 1.527(5) . ?
C20 C21 1.430(5) . ?
C63 C64 1.388(5) . ?
C64 C65 1.375(5) . ?
C61 C60 1.375(6) . ?
C61 C62 1.373(5) . ?
C12 C4 1.530(5) . ?
C12 C14 1.533(5) . ?
C12 C13 1.547(6) . ?
C19 C18 1.402(5) . ?
C51 C52 1.397(5) . ?
C51 C56 1.384(5) . ?
C32 C34 1.528(5) . ?
C32 C33 1.522(5) . ?
C26 C27 1.540(5) . ?
C6 C2 1.523(5) . ?
C6 C8 1.530(5) . ?
C6 C7 1.538(5) . ?
C1 C2 1.414(5) . ?
C52 C53 1.370(5) . ?
C21 C29 1.528(5) . ?
C55 C56 1.391(5) . ?
C55 C54 1.376(5) . ?
C50 C49 1.380(5) . ?
C36 C37 1.521(5) . ?
C36 C39 1.525(5) . ?
C29 C30 1.540(5) . ?
C54 C53 1.378(5) . ?
C48 C47 1.367(5) . ?
C48 C49 1.370(5) . ?
C15 C17 1.526(5) . ?
C15 C16 1.534(5) . ?
C65 C66 1.372(5) . ?
C67 C66 1.373(5) . ?

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
C35 U1 C3 110.98(11) . . ?
C35 U1 C22 71.91(11) . . ?
C35 U1 C5 68.48(11) . . ?
C35 U1 C20 98.02(10) . . ?
C35 U1 C19 117.50(10) . . ?
C35 U1 C1 90.13(11) . . ?
C35 U1 C2 117.37(11) . . ?
C35 U1 C21 70.39(10) . . ?
C35 U1 C18 101.17(11) . . ?
C35 U1 C4 81.63(11) . . ?
C35 U1 C40 158.35(11) . . ?
C3 U1 C20 150.16(10) . . ?
C3 U1 C19 128.96(10) . . ?
C3 U1 C4 29.47(10) . . ?
C22 U1 C3 146.62(10) . . ?
C22 U1 C5 109.29(11) . . ?
C22 U1 C20 49.39(10) . . ?
C22 U1 C19 49.12(10) . . ?
C22 U1 C21 30.11(10) . . ?
C22 U1 C4 138.32(11) . . ?
C5 U1 C3 48.77(10) . . ?
C5 U1 C20 158.50(11) . . ?
C5 U1 C19 142.42(11) . . ?
C5 U1 C4 29.33(10) . . ?
C20 U1 C4 170.24(10) . . ?
C19 U1 C20 29.63(10) . . ?
C19 U1 C4 156.87(10) . . ?
C1 U1 C3 49.17(10) . . ?
C1 U1 C22 98.62(11) . . ?
C1 U1 C5 29.90(10) . . ?
C1 U1 C20 140.78(11) . . ?
C1 U1 C19 114.46(11) . . ?
C1 U1 C2 30.22(10) . . ?
C1 U1 C21 128.10(11) . . ?
C1 U1 C18 91.81(11) . . ?
C1 U1 C4 48.91(11) . . ?
C2 U1 C3 29.79(10) . . ?
C2 U1 C22 117.90(10) . . ?
C2 U1 C5 49.42(10) . . ?
C2 U1 C20 137.20(10) . . ?
C2 U1 C19 108.06(10) . . ?
C2 U1 C21 146.63(10) . . ?
C2 U1 C4 49.06(10) . . ?
C21 U1 C3 176.42(10) . . ?
C21 U1 C5 130.58(10) . . ?
C21 U1 C20 29.56(10) . . ?
C21 U1 C19 48.75(10) . . ?
C21 U1 C4 152.01(10) . . ?
C18 U1 C3 127.29(10) . . ?
C18 U1 C22 30.09(10) . . ?
C18 U1 C5 115.32(11) . . ?
C18 U1 C20 48.99(10) . . ?
C18 U1 C19 29.39(10) . . ?
C18 U1 C2 98.26(11) . . ?
C18 U1 C21 49.21(10) . . ?
C18 U1 C4 140.72(11) . . ?
C40 U1 C3 71.71(11) . . ?
C40 U1 C22 118.39(10) . . ?
C40 U1 C5 120.02(11) . . ?
C40 U1 C20 78.76(10) . . ?
C40 U1 C19 69.28(10) . . ?
C40 U1 C1 105.99(11) . . ?
C40 U1 C2 76.20(11) . . ?
C40 U1 C21 108.31(11) . . ?
C40 U1 C18 92.84(11) . . ?
C40 U1 C4 97.93(11) . . ?
C35 N1 C36 176.2(4) . . ?
F12 C59 C60 119.1(3) . . ?
F12 C59 C58 120.6(4) . . ?
C60 C59 C58 120.3(3) . . ?
N2 C41 C42 107.0(3) . . ?
N2 C41 C44 108.1(3) . . ?
N2 C41 C43 107.4(3) . . ?
C42 C41 C43 110.8(3) . . ?
C44 C41 C42 111.9(3) . . ?
C44 C41 C43 111.3(3) . . ?
C58 C57 B1 127.1(3) . . ?
C58 C57 C62 113.7(3) . . ?
C62 C57 B1 118.8(3) . . ?
F1 C46 C45 121.8(3) . . ?
F1 C46 C47 114.7(3) . . ?
C45 C46 C47 123.4(3) . . ?
C40 N2 C41 176.4(4) . . ?
C57 B1 C45 114.3(3) . . ?
C57 B1 C63 113.4(3) . . ?
C57 B1 C51 102.0(3) . . ?
C45 B1 C63 101.9(3) . . ?
C45 B1 C51 112.3(3) . . ?
C63 B1 C51 113.5(3) . . ?
C25 C23 C24 107.2(3) . . ?
C19 C23 C25 114.3(3) . . ?
C19 C23 C24 108.2(3) . . ?
F20 C68 C63 121.5(3) . . ?
F20 C68 C67 115.1(3) . . ?
C63 C68 C67 123.4(3) . . ?
N1 C35 U1 176.3(3) . . ?
C2 C3 U1 72.4(2) . . ?
C2 C3 C9 122.1(3) . . ?
C2 C3 C4 108.1(3) . . ?
C9 C3 U1 125.2(2) . . ?
C4 C3 U1 76.5(2) . . ?
C4 C3 C9 129.0(3) . . ?
C32 C22 U1 123.8(2) . . ?
C21 C22 U1 76.61(19) . . ?
C21 C22 C32 128.2(3) . . ?
C18 C22 U1 73.5(2) . . ?
C18 C22 C32 124.3(3) . . ?
C18 C22 C21 106.7(3) . . ?
C46 C45 B1 126.9(3) . . ?
C50 C45 C46 113.7(3) . . ?
C50 C45 B1 119.0(3) . . ?
C1 C5 U1 70.67(19) . . ?
C1 C5 C4 107.2(3) . . ?
C1 C5 C15 122.5(3) . . ?
C4 C5 U1 76.8(2) . . ?
C4 C5 C15 128.5(3) . . ?
C15 C5 U1 129.7(2) . . ?
C19 C20 U1 74.72(19) . . ?
C19 C20 C26 128.1(3) . . ?
C26 C20 U1 125.2(2) . . ?
C21 C20 U1 74.11(19) . . ?
C21 C20 C19 107.2(3) . . ?
C21 C20 C26 123.7(3) . . ?
C68 C63 B1 126.8(3) . . ?
C64 C63 B1 119.3(3) . . ?
C64 C63 C68 113.6(3) . . ?
F16 C64 C63 119.3(3) . . ?
F16 C64 C65 116.0(3) . . ?
C65 C64 C63 124.7(3) . . ?
F14 C61 C60 120.1(3) . . ?
F14 C61 C62 120.7(3) . . ?
C62 C61 C60 119.3(3) . . ?
C4 C12 C14 116.6(3) . . ?
C4 C12 C13 112.3(3) . . ?
C14 C12 C13 108.5(3) . . ?
C23 C19 U1 132.0(2) . . ?
C20 C19 U1 75.66(19) . . ?
C20 C19 C23 127.0(3) . . ?
C18 C19 U1 71.5(2) . . ?
C18 C19 C23 123.0(3) . . ?
C18 C19 C20 107.8(3) . . ?
C52 C51 B1 119.4(3) . . ?
C56 C51 B1 127.2(3) . . ?
C56 C51 C52 113.3(3) . . ?
C22 C32 C34 111.3(3) . . ?
C33 C32 C22 111.4(3) . . ?
C33 C32 C34 108.3(3) . . ?
C28 C26 C20 116.7(3) . . ?
C28 C26 C27 107.6(3) . . ?
C20 C26 C27 112.2(3) . . ?
C2 C6 C8 112.2(3) . . ?
C2 C6 C7 111.2(3) . . ?
C8 C6 C7 107.8(3) . . ?
C5 C1 U1 79.4(2) . . ?
C2 C1 U1 76.8(2) . . ?
C2 C1 C5 109.5(3) . . ?
C3 C2 U1 77.8(2) . . ?
C3 C2 C6 128.9(3) . . ?
C6 C2 U1 122.0(2) . . ?
C1 C2 U1 73.0(2) . . ?
C1 C2 C3 107.3(3) . . ?
C1 C2 C6 123.2(3) . . ?
F6 C52 C51 119.0(3) . . ?
F6 C52 C53 116.4(3) . . ?
C53 C52 C51 124.6(3) . . ?
C22 C21 U1 73.28(19) . . ?
C22 C21 C29 121.9(3) . . ?
C20 C21 U1 76.3(2) . . ?
C20 C21 C22 108.3(3) . . ?
C20 C21 C29 127.9(3) . . ?
C29 C21 U1 128.9(2) . . ?
F9 C55 C56 120.5(3) . . ?
F9 C55 C54 119.1(3) . . ?
C54 C55 C56 120.4(3) . . ?
F5 C50 C45 118.9(3) . . ?
F5 C50 C49 116.7(3) . . ?
C49 C50 C45 124.4(3) . . ?
N1 C36 C38 107.7(3) . . ?
N1 C36 C37 107.9(3) . . ?
N1 C36 C39 106.0(3) . . ?
C38 C36 C39 111.9(3) . . ?
C37 C36 C38 111.5(3) . . ?
C37 C36 C39 111.7(3) . . ?
C31 C29 C30 108.2(3) . . ?
C21 C29 C31 119.6(3) . . ?
C21 C29 C30 109.2(3) . . ?
F10 C56 C51 121.6(3) . . ?
F10 C56 C55 114.9(3) . . ?
C51 C56 C55 123.6(3) . . ?
C3 C9 C10 111.5(3) . . ?
C3 C9 C11 118.8(3) . . ?
C11 C9 C10 108.1(3) . . ?
F8 C54 C55 120.2(3) . . ?
F8 C54 C53 121.8(3) . . ?
C55 C54 C53 118.0(3) . . ?
F3 C48 C47 120.8(3) . . ?
F3 C48 C49 119.5(3) . . ?
C47 C48 C49 119.6(3) . . ?
F13 C60 C59 120.8(4) . . ?
F13 C60 C61 120.4(4) . . ?
C59 C60 C61 118.7(4) . . ?
F11 C58 C59 115.3(3) . . ?
F11 C58 C57 121.3(3) . . ?
C59 C58 C57 123.5(3) . . ?
C22 C18 U1 76.4(2) . . ?
C19 C18 U1 79.1(2) . . ?
C19 C18 C22 110.0(3) . . ?
F15 C62 C57 119.5(3) . . ?
F15 C62 C61 116.0(3) . . ?
C61 C62 C57 124.5(3) . . ?
C3 C4 U1 74.0(2) . . ?
C3 C4 C12 123.4(3) . . ?
C5 C4 U1 73.92(19) . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 C12 128.1(3) . . ?
C12 C4 U1 125.2(2) . . ?
F7 C53 C52 120.5(3) . . ?
F7 C53 C54 119.5(3) . . ?
C52 C53 C54 120.0(3) . . ?
N2 C40 U1 176.6(3) . . ?
C5 C15 C17 114.2(3) . . ?
C5 C15 C16 108.9(3) . . ?
C17 C15 C16 108.7(3) . . ?
F17 C65 C64 120.4(3) . . ?
F17 C65 C66 120.2(3) . . ?
C66 C65 C64 119.3(3) . . ?
F2 C47 C46 120.2(3) . . ?
F2 C47 C48 120.1(3) . . ?
C48 C47 C46 119.6(3) . . ?
F4 C49 C50 120.6(3) . . ?
F4 C49 C48 120.2(3) . . ?
C48 C49 C50 119.1(3) . . ?
F19 C67 C68 120.6(3) . . ?
F19 C67 C66 119.7(3) . . ?
C66 C67 C68 119.6(3) . . ?
F18 C66 C65 120.6(4) . . ?
F18 C66 C67 120.1(3) . . ?
C65 C66 C67 119.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
