# Electronic Supplementary Material (ESI) for ChemComm.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mab_iii_181_0m
_database_code_depnum_ccdc_archive 'CCDC 1984940'
loop_
_audit_author_name
_audit_author_address
'Michael A. Boreen'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_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        
'Tetrakis(bis(1,2,3,4-tetra(isopropyl)cyclopentadienyl)-azido-uranium(iii)) n-pentane solvate'
_chemical_formula_moiety         'C136 H232 N12 U4, 1.82(C2.74 H6.58)'
_chemical_formula_sum            'C141 H244 N12 U4'
_chemical_formula_weight         3059.59
_chemical_absolute_configuration ?
_chemical_melting_point          '407 (decomp.)'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   20.7855(5)
_cell_length_b                   20.7855(5)
_cell_length_c                   35.3744(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15283.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.548
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    4.272
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.3804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             6168
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            104285
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         1.500
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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         0.792
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11893
_reflns_number_total             14035
_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_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
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.029(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         14035
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+38.8932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,BYPASS'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.971(9)
 0.029(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C69, C69'}
{C71, C71'}
4. Restrained distances
 C60'-C61'
 1.54 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C69) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(C52) = Uanis(C52')
Uanis(C53) = Uanis(C53')
Uanis(C54) = Uanis(C54')
Uanis(C55) = Uanis(C55')
Uanis(C56) = Uanis(C56')
Uanis(C57) = Uanis(C57')
Uanis(C58) = Uanis(C58')
Uanis(C59) = Uanis(C59')
Uanis(C60) = Uanis(C60')
Uanis(C61) = Uanis(C61')
Uanis(C62) = Uanis(C62')
Uanis(C64) = Uanis(C64')
Uanis(C65) = Uanis(C65')
Uanis(C66) = Uanis(C66')
Uanis(C67) = Uanis(C67')
6. Others
 Sof(C70')=Sof(H70C)=Sof(H70D)=Sof(C69')=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(1)
 Sof(C71')=Sof(H71C)=Sof(H71D)=0.5*(1-FVAR(2))
 Sof(C71)=Sof(H71A)=Sof(H71B)=0.5*FVAR(2)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=FVAR(1)
 Sof(C55')=Sof(C54')=Sof(H54')=Sof(C53')=Sof(C52')=Sof(C56')=Sof(C60')=
 Sof(H60')=Sof(C66')=Sof(H66')=Sof(C57')=Sof(H57')=Sof(C63')=Sof(H63')=
 Sof(C58')=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C61')=Sof(H61D)=Sof(H61E)=
 Sof(H61F)=Sof(C68')=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C62')=Sof(H62D)=
 Sof(H62E)=Sof(H62F)=Sof(C65')=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C67')=
 Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C64')=Sof(H64D)=Sof(H64E)=Sof(H64F)=
 Sof(C59')=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(2)
 Sof(C52)=Sof(H52)=Sof(C53)=Sof(C54)=Sof(C55)=Sof(C56)=Sof(C60)=Sof(H60)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=
 Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C57)=Sof(H57)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C15(H15), C23(H23), C26(H26), C29(H29), C32(H32),
 C40(H40), C43(H43), C46(H46), C60(H60), C63(H63), C66(H66), C57(H57), C49(H49),
  C60'(H60'), C66'(H66'), C57'(H57'), C63'(H63')
7.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C71(H71A,H71B), C70'(H70C,H70D), C71'(H71C,H71D)
7.c Me refined with riding coordinates:
 C69'(H69D,H69E,H69F)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C18(H18), C35(H35), C52(H52), C54'(H54')
7.e Fitted pentagon refined as free rotating group:
 C52(C53,C54,C55,C56), C55'(C54',C53',C52',C56')
7.f Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58'(H58D,H58E,H58F),
 C61'(H61D,H61E,H61F), C68'(H68D,H68E,H68F), C62'(H62D,H62E,H62F), C65'(H65D,
 H65E,H65F), C67'(H67D,H67E,H67F), C64'(H64D,H64E,H64F), C59'(H59D,H59E,H59F),
 C69(H69A,H69B,H69C)
;
_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
C1 C 0.2895(4) 0.1728(4) 0.5936(2) 0.023(2) Uani 1 1 d . . . . .
H1 H 0.2808 0.2176 0.5945 0.027 Uiso 1 1 calc R . . . .
C2 C 0.3251(4) 0.1403(4) 0.5648(2) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.3287(4) 0.0744(4) 0.5754(2) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.2947(4) 0.0658(4) 0.6096(3) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.2693(4) 0.1265(4) 0.6204(2) 0.024(2) Uani 1 1 d . . . . .
C6 C 0.3423(5) 0.1726(4) 0.5280(2) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.3862 0.1577 0.5205 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2948(5) 0.1532(5) 0.4964(2) 0.041(3) Uani 1 1 d . . . . .
H7A H 0.2948 0.1063 0.4936 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.3080 0.1732 0.4726 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.2514 0.1678 0.5031 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.3435(5) 0.2457(4) 0.5302(3) 0.032(2) Uani 1 1 d . . . . .
H8A H 0.3002 0.2617 0.5358 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.3581 0.2633 0.5060 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.3731 0.2592 0.5503 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.3549(5) 0.0175(4) 0.5526(3) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.3718 -0.0137 0.5717 0.042 Uiso 1 1 calc R . . . .
C10 C 0.3010(6) -0.0179(5) 0.5318(3) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.2796 0.0117 0.5143 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.2697 -0.0340 0.5502 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.3192 -0.0541 0.5177 0.075 Uiso 1 1 calc GR . . . .
C11 C 0.4110(6) 0.0317(5) 0.5260(3) 0.044(3) Uani 1 1 d . . . . .
H11A H 0.3954 0.0556 0.5040 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.4304 -0.0089 0.5177 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.4434 0.0574 0.5394 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.2825(5) 0.0012(4) 0.6280(3) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.3070 -0.0316 0.6132 0.043 Uiso 1 1 calc R . . . .
C13 C 0.2105(5) -0.0179(5) 0.6258(3) 0.053(3) Uani 1 1 d . . . . .
H13A H 0.1857 0.0084 0.6437 0.080 Uiso 1 1 calc GR . . . .
H13B H 0.2057 -0.0634 0.6324 0.080 Uiso 1 1 calc GR . . . .
H13C H 0.1946 -0.0106 0.6001 0.080 Uiso 1 1 calc GR . . . .
C14 C 0.3055(5) -0.0041(4) 0.6696(3) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.3519 0.0042 0.6709 0.055 Uiso 1 1 calc GR . . . .
H14B H 0.2965 -0.0475 0.6792 0.055 Uiso 1 1 calc GR . . . .
H14C H 0.2826 0.0276 0.6851 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.2197(4) 0.1404(4) 0.6515(3) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.2207 0.1046 0.6704 0.034 Uiso 1 1 calc R . . . .
C16 C 0.1524(4) 0.1420(6) 0.6322(3) 0.057(3) Uani 1 1 d . . . . .
H16A H 0.1478 0.1821 0.6179 0.086 Uiso 1 1 calc GR . . . .
H16B H 0.1188 0.1395 0.6516 0.086 Uiso 1 1 calc GR . . . .
H16C H 0.1484 0.1053 0.6150 0.086 Uiso 1 1 calc GR . . . .
C17 C 0.2315(4) 0.2040(4) 0.6719(3) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.2735 0.2028 0.6844 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.1977 0.2108 0.6908 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.2307 0.2394 0.6536 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.4792(4) 0.2347(4) 0.5943(3) 0.023(2) Uani 1 1 d . . . . .
H18 H 0.4672 0.2445 0.5690 0.028 Uiso 1 1 calc R . . . .
C19 C 0.4574(4) 0.2677(4) 0.6265(2) 0.0187(18) Uani 1 1 d . . . . .
C20 C 0.4851(4) 0.2368(4) 0.6590(2) 0.023(2) Uani 1 1 d . . . . .
C21 C 0.5236(4) 0.1847(4) 0.6453(3) 0.022(2) Uani 1 1 d . . . . .
C22 C 0.5215(4) 0.1851(4) 0.6050(3) 0.025(2) Uani 1 1 d . . . . .
C23 C 0.4251(4) 0.3341(4) 0.6257(2) 0.0228(19) Uani 1 1 d . . . . .
H23 H 0.4408 0.3578 0.6485 0.027 Uiso 1 1 calc R . . . .
C24 C 0.4477(4) 0.3731(4) 0.5909(2) 0.025(2) Uani 1 1 d . U . . .
H24A H 0.4948 0.3732 0.5900 0.037 Uiso 1 1 calc GR . . . .
H24B H 0.4320 0.4174 0.5930 0.037 Uiso 1 1 calc GR . . . .
H24C H 0.4307 0.3534 0.5679 0.037 Uiso 1 1 calc GR . . . .
C25 C 0.3521(4) 0.3346(4) 0.6276(3) 0.034(2) Uani 1 1 d . . . . .
H25A H 0.3344 0.3189 0.6037 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.3370 0.3786 0.6322 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.3378 0.3067 0.6483 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.4838(5) 0.2616(4) 0.6995(2) 0.029(2) Uani 1 1 d . . . . .
H26 H 0.4966 0.2247 0.7161 0.035 Uiso 1 1 calc R . . . .
C27 C 0.5349(5) 0.3143(5) 0.7053(3) 0.035(2) Uani 1 1 d . . . . .
H27A H 0.5764 0.2994 0.6954 0.052 Uiso 1 1 calc GR . . . .
H27B H 0.5392 0.3238 0.7323 0.052 Uiso 1 1 calc GR . . . .
H27C H 0.5218 0.3534 0.6918 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.4182(4) 0.2853(5) 0.7139(3) 0.033(2) Uani 1 1 d . . . . .
H28A H 0.4054 0.3238 0.6998 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.4213 0.2957 0.7409 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.3859 0.2515 0.7103 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.5645(4) 0.1377(4) 0.6677(3) 0.0233(19) Uani 1 1 d . . . . .
H29 H 0.5847 0.1084 0.6487 0.028 Uiso 1 1 calc R . . . .
C30 C 0.6213(4) 0.1719(4) 0.6882(3) 0.033(2) Uani 1 1 d . . . . .
H30A H 0.6445 0.1991 0.6702 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.6506 0.1396 0.6986 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.6044 0.1986 0.7088 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.5281(4) 0.0936(4) 0.6954(2) 0.026(2) Uani 1 1 d . . . . .
H31A H 0.5143 0.1187 0.7174 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.5564 0.0587 0.7036 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.4902 0.0755 0.6827 0.039 Uiso 1 1 calc GR . . . .
C32 C 0.5646(4) 0.1484(4) 0.5780(2) 0.026(2) Uani 1 1 d . . . . .
H32 H 0.5623 0.1016 0.5845 0.031 Uiso 1 1 calc R . . . .
C33 C 0.6352(4) 0.1712(5) 0.5828(3) 0.038(3) Uani 1 1 d . . . . .
H33A H 0.6373 0.2180 0.5796 0.057 Uiso 1 1 calc GR . . . .
H33B H 0.6622 0.1504 0.5637 0.057 Uiso 1 1 calc GR . . . .
H33C H 0.6506 0.1596 0.6081 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.5455(5) 0.1569(5) 0.5369(3) 0.041(3) Uani 1 1 d . . . . .
H34A H 0.5009 0.1428 0.5334 0.061 Uiso 1 1 calc GR . . . .
H34B H 0.5739 0.1310 0.5209 0.061 Uiso 1 1 calc GR . . . .
H34C H 0.5493 0.2024 0.5299 0.061 Uiso 1 1 calc GR . . . .
C35 C 0.2539(4) 0.0342(4) 0.8758(3) 0.023(2) Uani 1 1 d . . . . .
H35 H 0.2498 0.0518 0.9005 0.028 Uiso 1 1 calc R . . . .
C36 C 0.2980(4) -0.0143(4) 0.8650(3) 0.026(2) Uani 1 1 d . . . . .
C37 C 0.2898(4) -0.0262(4) 0.8253(2) 0.0218(19) Uani 1 1 d . . . . .
C38 C 0.2400(4) 0.0153(4) 0.8123(2) 0.0199(18) Uani 1 1 d . . . . .
C39 C 0.2167(4) 0.0524(4) 0.8439(2) 0.0200(19) Uani 1 1 d . . . . .
C40 C 0.3410(5) -0.0519(4) 0.8919(3) 0.031(2) Uani 1 1 d . . . . .
H40 H 0.3843 -0.0567 0.8798 0.038 Uiso 1 1 calc R . . . .
C41 C 0.3143(5) -0.1184(5) 0.8994(3) 0.052(3) Uani 1 1 d . . . . .
H41A H 0.2730 -0.1147 0.9126 0.079 Uiso 1 1 calc GR . . . .
H41B H 0.3446 -0.1426 0.9151 0.079 Uiso 1 1 calc GR . . . .
H41C H 0.3080 -0.1409 0.8753 0.079 Uiso 1 1 calc GR . . . .
C42 C 0.3498(6) -0.0168(5) 0.9300(3) 0.051(3) Uani 1 1 d . . . . .
H42A H 0.3703 0.0250 0.9257 0.077 Uiso 1 1 calc GR . . . .
H42B H 0.3771 -0.0428 0.9467 0.077 Uiso 1 1 calc GR . . . .
H42C H 0.3078 -0.0104 0.9419 0.077 Uiso 1 1 calc GR . . . .
C43 C 0.3262(4) -0.0768(4) 0.8039(2) 0.024(2) Uani 1 1 d . . . . .
H43 H 0.3590 -0.0945 0.8217 0.029 Uiso 1 1 calc R . . . .
C44 C 0.2835(5) -0.1335(4) 0.7919(3) 0.038(3) Uani 1 1 d . . . . .
H44A H 0.2615 -0.1509 0.8141 0.057 Uiso 1 1 calc GR . . . .
H44B H 0.3103 -0.1671 0.7805 0.057 Uiso 1 1 calc GR . . . .
H44C H 0.2516 -0.1187 0.7735 0.057 Uiso 1 1 calc GR . . . .
C45 C 0.3636(5) -0.0517(5) 0.7691(3) 0.038(3) Uani 1 1 d . . . . .
H45A H 0.3333 -0.0336 0.7507 0.056 Uiso 1 1 calc GR . . . .
H45B H 0.3873 -0.0873 0.7575 0.056 Uiso 1 1 calc GR . . . .
H45C H 0.3939 -0.0182 0.7771 0.056 Uiso 1 1 calc GR . . . .
C46 C 0.2086(4) 0.0098(5) 0.7732(3) 0.030(2) Uani 1 1 d . . . . .
H46 H 0.2386 -0.0166 0.7574 0.036 Uiso 1 1 calc R . . . .
C47 C 0.1444(5) -0.0288(5) 0.7753(3) 0.038(2) Uani 1 1 d . . . . .
H47A H 0.1118 -0.0030 0.7884 0.057 Uiso 1 1 calc GR . . . .
H47B H 0.1515 -0.0689 0.7892 0.057 Uiso 1 1 calc GR . . . .
H47C H 0.1295 -0.0387 0.7497 0.057 Uiso 1 1 calc GR . . . .
C48 C 0.1980(4) 0.0722(4) 0.7517(2) 0.032(2) Uani 1 1 d . . . . .
H48A H 0.1712 0.1012 0.7669 0.049 Uiso 1 1 calc GR . . . .
H48B H 0.1763 0.0631 0.7277 0.049 Uiso 1 1 calc GR . . . .
H48C H 0.2396 0.0927 0.7467 0.049 Uiso 1 1 calc GR . . . .
C52 C 0.3203(3) 0.2103(6) 0.8678(3) 0.027(3) Uani 0.645(5) 1 d . U . A 3
H52 H 0.2757 0.2171 0.8721 0.033 Uiso 0.645(5) 1 calc R . . A 3
C53 C 0.3541(5) 0.2241(7) 0.8338(3) 0.028(3) Uani 0.645(5) 1 d G . . A 3
C54 C 0.4196(4) 0.2069(6) 0.8393(3) 0.026(3) Uani 0.645(5) 1 d G . . A 3
C55 C 0.4263(4) 0.1826(6) 0.8766(3) 0.026(4) Uani 0.645(5) 1 d G U . A 3
C56 C 0.3649(5) 0.1847(5) 0.8942(2) 0.027(3) Uani 0.645(5) 1 d G . . A 3
C60 C 0.4700(7) 0.2205(7) 0.8092(4) 0.027(3) Uani 0.645(5) 1 d . . . A 3
H60 H 0.4459 0.2324 0.7857 0.032 Uiso 0.645(5) 1 calc R . . A 3
C61 C 0.518(3) 0.1686(17) 0.7978(8) 0.045(7) Uani 0.645(5) 1 d . U . A 3
H61A H 0.5471 0.1857 0.7784 0.068 Uiso 0.645(5) 1 calc GR . . A 3
H61B H 0.4949 0.1313 0.7877 0.068 Uiso 0.645(5) 1 calc GR . . A 3
H61C H 0.5431 0.1555 0.8200 0.068 Uiso 0.645(5) 1 calc GR . . A 3
C62 C 0.5115(10) 0.2763(10) 0.8186(5) 0.069(6) Uani 0.645(5) 1 d . U . A 3
H62A H 0.4844 0.3137 0.8243 0.104 Uiso 0.645(5) 1 calc GR . . A 3
H62B H 0.5394 0.2862 0.7970 0.104 Uiso 0.645(5) 1 calc GR . . A 3
H62C H 0.5380 0.2659 0.8407 0.104 Uiso 0.645(5) 1 calc GR . . A 3
C63 C 0.4896(7) 0.1674(9) 0.8951(4) 0.038(4) Uani 0.645(5) 1 d . . . A 3
H63 H 0.5215 0.1624 0.8742 0.046 Uiso 0.645(5) 1 calc R . . A 3
C64 C 0.5139(9) 0.2240(11) 0.9196(6) 0.062(5) Uani 0.645(5) 1 d . . . A 3
H64A H 0.4950 0.2211 0.9449 0.092 Uiso 0.645(5) 1 calc GR . . A 3
H64B H 0.5012 0.2648 0.9078 0.092 Uiso 0.645(5) 1 calc GR . . A 3
H64C H 0.5609 0.2221 0.9215 0.092 Uiso 0.645(5) 1 calc GR . . A 3
C65 C 0.4972(9) 0.1115(10) 0.9192(6) 0.034(4) Uani 0.645(5) 1 d . U . A 3
H65A H 0.5410 0.1106 0.9295 0.050 Uiso 0.645(5) 1 calc GR . . A 3
H65B H 0.4896 0.0723 0.9044 0.050 Uiso 0.645(5) 1 calc GR . . A 3
H65C H 0.4662 0.1136 0.9401 0.050 Uiso 0.645(5) 1 calc GR . . A 3
C66 C 0.3523(7) 0.1895(8) 0.9366(4) 0.037(3) Uani 0.645(5) 1 d . . . A 3
H66 H 0.3889 0.1681 0.9500 0.044 Uiso 0.645(5) 1 calc R . . A 3
C67 C 0.2905(11) 0.1559(8) 0.9487(6) 0.034(4) Uani 0.645(5) 1 d . U . A 3
H67A H 0.2534 0.1787 0.9380 0.051 Uiso 0.645(5) 1 calc GR . . A 3
H67B H 0.2874 0.1561 0.9763 0.051 Uiso 0.645(5) 1 calc GR . . A 3
H67C H 0.2909 0.1114 0.9395 0.051 Uiso 0.645(5) 1 calc GR . . A 3
C68 C 0.3510(11) 0.2611(10) 0.9491(6) 0.076(7) Uani 0.645(5) 1 d . . . A 3
H68A H 0.3853 0.2846 0.9361 0.114 Uiso 0.645(5) 1 calc GR . . A 3
H68B H 0.3577 0.2638 0.9765 0.114 Uiso 0.645(5) 1 calc GR . . A 3
H68C H 0.3093 0.2800 0.9426 0.114 Uiso 0.645(5) 1 calc GR . . A 3
N1 N 0.4598(4) 0.0386(4) 0.6178(2) 0.0279(19) Uani 1 1 d . . . . .
N2 N 0.5000 0.0000 0.6179(3) 0.020(2) Uani 1 2 d S T P . .
N3 N 0.3737(3) 0.1300(4) 0.6977(2) 0.0307(18) Uani 1 1 d . . . . .
N4 N 0.3689(3) 0.1195(3) 0.7301(2) 0.0227(16) Uani 1 1 d . . . . .
N5 N 0.3640(3) 0.1096(3) 0.7627(2) 0.0298(17) Uani 1 1 d . . . . .
N6 N 0.4506(4) 0.0267(4) 0.8367(2) 0.0323(19) Uani 1 1 d . . . . .
N7 N 0.5000 0.0000 0.8361(3) 0.025(2) Uani 1 2 d S T P . .
U1 U 0.40185(2) 0.14146(2) 0.62914(2) 0.02026(8) Uani 1 1 d . . . . .
U2 U 0.34908(2) 0.09314(2) 0.83256(2) 0.02337(9) Uani 1 1 d . . . . .
C58 C 0.321(2) 0.329(3) 0.8040(12) 0.050(8) Uani 0.645(5) 1 d . U . A 3
H58A H 0.3018 0.3397 0.8285 0.075 Uiso 0.645(5) 1 calc GR . . A 3
H58B H 0.2943 0.3466 0.7836 0.075 Uiso 0.645(5) 1 calc GR . . A 3
H58C H 0.3643 0.3476 0.8025 0.075 Uiso 0.645(5) 1 calc GR . . A 3
C57 C 0.3253(6) 0.2566(6) 0.7999(5) 0.033(3) Uani 0.645(5) 1 d . . . A 3
H57 H 0.3531 0.2469 0.7775 0.039 Uiso 0.645(5) 1 calc R . . A 3
C59 C 0.2582(15) 0.2331(12) 0.7913(8) 0.025(5) Uani 0.645(5) 1 d . U . A 3
H59A H 0.2294 0.2449 0.8121 0.037 Uiso 0.645(5) 1 calc GR . . A 3
H59B H 0.2587 0.1862 0.7884 0.037 Uiso 0.645(5) 1 calc GR . . A 3
H59C H 0.2429 0.2529 0.7678 0.037 Uiso 0.645(5) 1 calc GR . . A 3
C49 C 0.1523(4) 0.0861(4) 0.8468(2) 0.027(2) Uani 1 1 d . . . . .
H49 H 0.1374 0.0971 0.8208 0.032 Uiso 1 1 calc R . . . .
C50 C 0.1534(4) 0.1476(4) 0.8704(2) 0.029(2) Uani 1 1 d . . . . .
H50A H 0.1621 0.1368 0.8969 0.044 Uiso 1 1 calc GR . . . .
H50B H 0.1116 0.1692 0.8685 0.044 Uiso 1 1 calc GR . . . .
H50C H 0.1872 0.1762 0.8609 0.044 Uiso 1 1 calc GR . . . .
C51 C 0.1042(5) 0.0389(5) 0.8644(3) 0.041(3) Uani 1 1 d . . . . .
H51A H 0.1160 0.0308 0.8908 0.062 Uiso 1 1 calc GR . . . .
H51B H 0.1051 -0.0017 0.8503 0.062 Uiso 1 1 calc GR . . . .
H51C H 0.0609 0.0573 0.8634 0.062 Uiso 1 1 calc GR . . . .
C55' C 0.4434(8) 0.1834(10) 0.8441(6) 0.026(4) Uani 0.355(5) 1 d . . . A 4
C54' C 0.3995(11) 0.2135(11) 0.8190(4) 0.026(3) Uani 0.355(5) 1 d G . . A 4
H54' H 0.4073 0.2233 0.7931 0.031 Uiso 0.355(5) 1 calc R . . A 4
C53' C 0.3419(9) 0.2263(13) 0.8392(6) 0.028(3) Uani 0.355(5) 1 d G . . A 4
C52' C 0.3501(9) 0.2042(11) 0.8768(5) 0.027(3) Uani 0.355(5) 1 d G . . A 4
C56' C 0.4129(10) 0.1776(11) 0.8799(5) 0.027(3) Uani 0.355(5) 1 d G . . A 4
C60' C 0.5141(11) 0.1730(12) 0.8331(8) 0.027(3) Uani 0.355(5) 1 d D . . A 4
H60' H 0.5306 0.1365 0.8488 0.032 Uiso 0.355(5) 1 calc R . . A 4
C66' C 0.3034(13) 0.2224(14) 0.9082(8) 0.037(3) Uani 0.355(5) 1 d . . . A 4
H66' H 0.2609 0.2233 0.8950 0.044 Uiso 0.355(5) 1 calc R . . A 4
C57' C 0.2843(12) 0.2622(11) 0.8226(9) 0.033(3) Uani 0.355(5) 1 d . . . A 4
H57' H 0.2508 0.2660 0.8427 0.039 Uiso 0.355(5) 1 calc R . . A 4
C63' C 0.4453(15) 0.1573(12) 0.9167(8) 0.038(8) Uani 0.355(5) 1 d . . . A 4
H63' H 0.4078 0.1504 0.9340 0.045 Uiso 0.355(5) 1 calc R . . A 4
C58' C 0.307(5) 0.330(5) 0.813(2) 0.050(8) Uani 0.355(5) 1 d . . . A 4
H58D H 0.3270 0.3496 0.8350 0.075 Uiso 0.355(5) 1 calc GR . . A 4
H58E H 0.2705 0.3559 0.8045 0.075 Uiso 0.355(5) 1 calc GR . . A 4
H58F H 0.3390 0.3274 0.7923 0.075 Uiso 0.355(5) 1 calc GR . . A 4
C61' C 0.517(5) 0.151(4) 0.7917(13) 0.045(7) Uani 0.355(5) 1 d D . . A 4
H61D H 0.4991 0.1853 0.7756 0.068 Uiso 0.355(5) 1 calc GR . . A 4
H61E H 0.4917 0.1119 0.7886 0.068 Uiso 0.355(5) 1 calc GR . . A 4
H61F H 0.5617 0.1432 0.7846 0.068 Uiso 0.355(5) 1 calc GR . . A 4
C68' C 0.3120(16) 0.2917(14) 0.9213(10) 0.057(10) Uani 0.355(5) 1 d . . . A 4
H68D H 0.2880 0.2985 0.9448 0.086 Uiso 0.355(5) 1 calc GR . . A 4
H68E H 0.2959 0.3210 0.9018 0.086 Uiso 0.355(5) 1 calc GR . . A 4
H68F H 0.3578 0.3002 0.9258 0.086 Uiso 0.355(5) 1 calc GR . . A 4
C62' C 0.5540(19) 0.2290(18) 0.8418(10) 0.069(6) Uani 0.355(5) 1 d . . . A 4
H62D H 0.5962 0.2241 0.8298 0.104 Uiso 0.355(5) 1 calc GR . . A 4
H62E H 0.5595 0.2325 0.8692 0.104 Uiso 0.355(5) 1 calc GR . . A 4
H62F H 0.5330 0.2680 0.8322 0.104 Uiso 0.355(5) 1 calc GR . . A 4
C65' C 0.4774(17) 0.093(2) 0.9168(14) 0.034(4) Uani 0.355(5) 1 d . . . A 4
H65D H 0.4463 0.0597 0.9094 0.050 Uiso 0.355(5) 1 calc GR . . A 4
H65E H 0.4937 0.0834 0.9422 0.050 Uiso 0.355(5) 1 calc GR . . A 4
H65F H 0.5133 0.0930 0.8988 0.050 Uiso 0.355(5) 1 calc GR . . A 4
C67' C 0.291(2) 0.1791(17) 0.9420(12) 0.034(4) Uani 0.355(5) 1 d . . . A 4
H67D H 0.2767 0.1368 0.9332 0.051 Uiso 0.355(5) 1 calc GR . . A 4
H67E H 0.2576 0.1983 0.9580 0.051 Uiso 0.355(5) 1 calc GR . . A 4
H67F H 0.3307 0.1744 0.9567 0.051 Uiso 0.355(5) 1 calc GR . . A 4
C64' C 0.4775(17) 0.212(2) 0.9338(11) 0.062(5) Uani 0.355(5) 1 d . . . A 4
H64D H 0.5061 0.2320 0.9152 0.092 Uiso 0.355(5) 1 calc GR . . A 4
H64E H 0.5029 0.1972 0.9556 0.092 Uiso 0.355(5) 1 calc GR . . A 4
H64F H 0.4454 0.2432 0.9423 0.092 Uiso 0.355(5) 1 calc GR . . A 4
C59' C 0.252(3) 0.221(2) 0.7863(16) 0.025(5) Uani 0.355(5) 1 d . . . A 4
H59D H 0.2160 0.2458 0.7758 0.037 Uiso 0.355(5) 1 calc GR . . A 4
H59E H 0.2369 0.1795 0.7951 0.037 Uiso 0.355(5) 1 calc GR . . A 4
H59F H 0.2849 0.2152 0.7666 0.037 Uiso 0.355(5) 1 calc GR . . A 4
C69 C 0.1629(9) -0.0050(8) 0.9794(4) 0.098(11) Uani 0.55(3) 1 d . U . B 1
H69A H 0.1507 -0.0351 0.9995 0.148 Uiso 0.55(3) 1 calc GR . . B 1
H69B H 0.2089 -0.0093 0.9740 0.148 Uiso 0.55(3) 1 calc GR . . B 1
H69C H 0.1381 -0.0146 0.9565 0.148 Uiso 0.55(3) 1 calc GR . . B 1
C70 C 0.1486(14) 0.0640(18) 0.9922(9) 0.104(14) Uani 0.55(3) 1 d . . . B 1
H70A H 0.1738 0.0725 1.0154 0.125 Uiso 0.55(3) 1 calc R . . B 1
H70B H 0.1645 0.0937 0.9724 0.125 Uiso 0.55(3) 1 calc R . . B 1
C71 C 0.0803(6) 0.0803(6) 1.0000 0.06(3) Uani 0.55(3) 2 d S T P B 1
H71A H 0.0544 0.0662 0.9780 0.072 Uiso 0.274(13) 1 calc R . . B 1
H71B H 0.0662 0.0544 1.0220 0.072 Uiso 0.274(13) 1 calc R . . B 1
C70' C 0.0945(12) 0.0141(14) 0.9870(6) 0.053(10) Uani 0.45(3) 1 d . . . B 2
H70C H 0.0698 0.0068 0.9634 0.063 Uiso 0.45(3) 1 calc R . . B 2
H70D H 0.0772 -0.0159 1.0062 0.063 Uiso 0.45(3) 1 calc R . . B 2
C69' C 0.1629(9) -0.0050(8) 0.9794(4) 0.086(5) Uani 0.45(3) 1 d . . . B 2
H69D H 0.1642 -0.0499 0.9711 0.129 Uiso 0.45(3) 1 calc R . . B 2
H69E H 0.1808 0.0227 0.9596 0.129 Uiso 0.45(3) 1 calc R . . B 2
H69F H 0.1882 -0.0002 1.0026 0.129 Uiso 0.45(3) 1 calc R . . B 2
C71' C 0.0803(6) 0.0803(6) 1.0000 0.06(4) Uani 0.45(3) 2 d S T P B 2
H71C H 0.0905 0.1102 0.9790 0.072 Uiso 0.226(13) 1 calc R . . B 2
H71D H 0.1102 0.0905 1.0210 0.072 Uiso 0.226(13) 1 calc R . . B 2


_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
C1 H1 0.9500 . ?
C1 C2 1.430(11) . ?
C1 C5 1.416(12) . ?
C1 U1 2.732(8) . ?
C2 C3 1.422(12) . ?
C2 C6 1.505(12) . ?
C2 U1 2.780(8) . ?
C3 C4 1.413(13) . ?
C3 C9 1.531(12) . ?
C3 U1 2.805(8) . ?
C4 C5 1.421(12) . ?
C4 C12 1.514(12) . ?
C4 U1 2.814(9) . ?
C5 C15 1.533(12) . ?
C5 U1 2.790(9) . ?
C6 H6 1.0000 . ?
C6 C7 1.545(12) . ?
C6 C8 1.521(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.527(14) . ?
C9 C11 1.527(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.549(13) . ?
C12 C14 1.551(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.557(13) . ?
C15 C17 1.527(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.406(11) . ?
C18 C22 1.407(12) . ?
C18 U1 2.805(8) . ?
C19 C20 1.435(11) . ?
C19 C23 1.535(11) . ?
C19 U1 2.869(8) . ?
C20 C21 1.431(12) . ?
C20 C26 1.525(12) . ?
C20 U1 2.834(8) . ?
C21 C22 1.424(12) . ?
C21 C29 1.520(11) . ?
C21 U1 2.746(8) . ?
C22 C32 1.516(12) . ?
C22 U1 2.781(9) . ?
C23 H23 1.0000 . ?
C23 C24 1.544(11) . ?
C23 C25 1.520(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.540(13) . ?
C26 C28 1.539(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.557(11) . ?
C29 C31 1.538(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.551(13) . ?
C32 C34 1.519(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.416(12) . ?
C35 C39 1.417(11) . ?
C35 U2 2.785(8) . ?
C36 C37 1.435(12) . ?
C36 C40 1.521(12) . ?
C36 U2 2.726(9) . ?
C37 C38 1.424(11) . ?
C37 C43 1.501(11) . ?
C37 U2 2.781(9) . ?
C38 C39 1.444(11) . ?
C38 C46 1.533(12) . ?
C38 U2 2.877(9) . ?
C39 U2 2.907(8) . ?
C39 C49 1.514(11) . ?
C40 H40 1.0000 . ?
C40 C41 1.514(13) . ?
C40 C42 1.546(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.535(12) . ?
C43 C45 1.545(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.559(12) . ?
C46 C48 1.519(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.4200 . ?
C52 C56 1.4200 . ?
C52 U2 2.800(12) . ?
C53 C54 1.4200 . ?
C53 U2 2.723(14) . ?
C53 C57 1.504(16) . ?
C54 C55 1.4200 . ?
C54 C60 1.519(16) . ?
C54 U2 2.792(12) . ?
C55 C56 1.4200 . ?
C55 C63 1.504(17) . ?
C55 U2 2.908(11) . ?
C56 C66 1.528(16) . ?
C56 U2 2.913(11) . ?
C60 H60 1.0000 . ?
C60 C61 1.52(4) . ?
C60 C62 1.48(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C64 1.54(2) . ?
C63 C65 1.45(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.52(3) . ?
C66 C68 1.55(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N1 N2 1.159(8) . ?
N1 U1 2.486(8) . ?
N2 N1 1.159(8) 2_655 ?
N3 N4 1.172(9) . ?
N3 U1 2.507(8) . ?
N4 N5 1.175(9) . ?
N5 U2 2.514(7) . ?
N6 N7 1.167(7) . ?
N6 U2 2.526(7) . ?
N7 N6 1.167(7) 2_655 ?
U2 C55' 2.74(2) . ?
U2 C54' 2.75(2) . ?
U2 C53' 2.78(3) . ?
U2 C52' 2.79(2) . ?
U2 C56' 2.77(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C57 1.51(6) . ?
C57 H57 1.0000 . ?
C57 C59 1.51(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.525(12) . ?
C49 C51 1.534(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C55' C54' 1.4200 . ?
C55' C56' 1.4200 . ?
C55' C60' 1.54(3) . ?
C54' H54' 0.9500 . ?
C54' C53' 1.4200 . ?
C53' C52' 1.4200 . ?
C53' C57' 1.53(3) . ?
C52' C56' 1.4200 . ?
C52' C66' 1.52(3) . ?
C56' C63' 1.53(3) . ?
C60' H60' 1.0000 . ?
C60' C61' 1.53(3) . ?
C60' C62' 1.46(4) . ?
C66' H66' 1.0000 . ?
C66' C68' 1.52(4) . ?
C66' C67' 1.52(4) . ?
C57' H57' 1.0000 . ?
C57' C58' 1.52(11) . ?
C57' C59' 1.68(6) . ?
C63' H63' 1.0000 . ?
C63' C65' 1.50(5) . ?
C63' C64' 1.45(4) . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C61' H61D 0.9800 . ?
C61' H61E 0.9800 . ?
C61' H61F 0.9800 . ?
C68' H68D 0.9800 . ?
C68' H68E 0.9800 . ?
C68' H68F 0.9800 . ?
C62' H62D 0.9800 . ?
C62' H62E 0.9800 . ?
C62' H62F 0.9800 . ?
C65' H65D 0.9800 . ?
C65' H65E 0.9800 . ?
C65' H65F 0.9800 . ?
C67' H67D 0.9800 . ?
C67' H67E 0.9800 . ?
C67' H67F 0.9800 . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C70 1.53(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.48(3) . ?
C71 C70 1.48(3) 7_557 ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C70' H70C 0.9900 . ?
C70' H70D 0.9900 . ?
C70' C69' 1.50(3) . ?
C70' C71' 1.48(3) . ?
C69' H69D 0.9800 . ?
C69' H69E 0.9800 . ?
C69' H69F 0.9800 . ?
C71' C70' 1.48(3) 7_557 ?
C71' H71C 0.9900 . ?
C71' H71D 0.9900 . ?

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
C2 C1 H1 125.9 . . ?
C2 C1 U1 76.8(5) . . ?
C5 C1 H1 125.9 . . ?
C5 C1 C2 108.1(7) . . ?
C5 C1 U1 77.4(5) . . ?
U1 C1 H1 112.3 . . ?
C1 C2 C6 121.8(7) . . ?
C1 C2 U1 73.1(5) . . ?
C3 C2 C1 107.1(8) . . ?
C3 C2 C6 130.2(8) . . ?
C3 C2 U1 76.2(5) . . ?
C6 C2 U1 124.6(6) . . ?
C2 C3 C9 128.6(8) . . ?
C2 C3 U1 74.3(5) . . ?
C4 C3 C2 108.8(8) . . ?
C4 C3 C9 122.0(8) . . ?
C4 C3 U1 75.8(5) . . ?
C9 C3 U1 123.3(6) . . ?
C3 C4 C5 107.7(8) . . ?
C3 C4 C12 124.5(8) . . ?
C3 C4 U1 75.1(5) . . ?
C5 C4 C12 127.5(9) . . ?
C5 C4 U1 74.4(5) . . ?
C12 C4 U1 121.5(6) . . ?
C1 C5 C4 108.2(7) . . ?
C1 C5 C15 123.5(8) . . ?
C1 C5 U1 72.9(5) . . ?
C4 C5 C15 127.6(8) . . ?
C4 C5 U1 76.2(5) . . ?
C15 C5 U1 124.3(6) . . ?
C2 C6 H6 107.9 . . ?
C2 C6 C7 110.9(8) . . ?
C2 C6 C8 113.9(8) . . ?
C7 C6 H6 107.9 . . ?
C8 C6 H6 107.9 . . ?
C8 C6 C7 108.0(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
C3 C9 H9 105.7 . . ?
C10 C9 C3 111.4(8) . . ?
C10 C9 H9 105.7 . . ?
C10 C9 C11 110.9(8) . . ?
C11 C9 C3 116.5(8) . . ?
C11 C9 H9 105.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 . . ?
C4 C12 H12 107.0 . . ?
C4 C12 C13 111.5(8) . . ?
C4 C12 C14 114.8(8) . . ?
C13 C12 H12 107.0 . . ?
C13 C12 C14 109.1(9) . . ?
C14 C12 H12 107.0 . . ?
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 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15 109.0 . . ?
C5 C15 C16 107.0(8) . . ?
C16 C15 H15 109.0 . . ?
C17 C15 C5 113.2(7) . . ?
C17 C15 H15 109.0 . . ?
C17 C15 C16 109.4(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 . . ?
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 . . ?
C19 C18 H18 125.1 . . ?
C19 C18 C22 109.8(8) . . ?
C19 C18 U1 78.2(5) . . ?
C22 C18 H18 125.1 . . ?
C22 C18 U1 74.5(5) . . ?
U1 C18 H18 114.2 . . ?
C18 C19 C20 107.6(7) . . ?
C18 C19 C23 124.2(7) . . ?
C18 C19 U1 73.1(5) . . ?
C20 C19 C23 126.4(8) . . ?
C20 C19 U1 74.1(4) . . ?
C23 C19 U1 130.3(5) . . ?
C19 C20 C26 126.4(8) . . ?
C19 C20 U1 76.8(5) . . ?
C21 C20 C19 107.0(7) . . ?
C21 C20 C26 125.7(8) . . ?
C21 C20 U1 71.8(5) . . ?
C26 C20 U1 125.2(5) . . ?
C20 C21 C29 128.5(8) . . ?
C20 C21 U1 78.6(5) . . ?
C22 C21 C20 108.4(8) . . ?
C22 C21 C29 123.0(8) . . ?
C22 C21 U1 76.4(5) . . ?
C29 C21 U1 114.4(5) . . ?
C18 C22 C21 107.1(8) . . ?
C18 C22 C32 124.6(8) . . ?
C18 C22 U1 76.3(5) . . ?
C21 C22 C32 127.4(8) . . ?
C21 C22 U1 73.7(5) . . ?
C32 C22 U1 123.9(6) . . ?
C19 C23 H23 106.5 . . ?
C19 C23 C24 110.8(6) . . ?
C24 C23 H23 106.5 . . ?
C25 C23 C19 116.2(7) . . ?
C25 C23 H23 106.5 . . ?
C25 C23 C24 109.6(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 . . ?
C20 C26 H26 106.7 . . ?
C20 C26 C27 110.7(7) . . ?
C20 C26 C28 115.8(8) . . ?
C27 C26 H26 106.7 . . ?
C28 C26 H26 106.7 . . ?
C28 C26 C27 109.9(8) . . ?
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 . . ?
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 . . ?
C21 C29 H29 105.9 . . ?
C21 C29 C30 111.9(7) . . ?
C21 C29 C31 116.1(7) . . ?
C30 C29 H29 105.9 . . ?
C31 C29 H29 105.9 . . ?
C31 C29 C30 110.4(7) . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C32 H32 108.6 . . ?
C22 C32 C33 109.7(7) . . ?
C22 C32 C34 113.0(7) . . ?
C33 C32 H32 108.6 . . ?
C34 C32 H32 108.6 . . ?
C34 C32 C33 108.4(8) . . ?
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 . . ?
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 . . ?
C36 C35 H35 125.4 . . ?
C36 C35 C39 109.1(8) . . ?
C36 C35 U2 72.8(5) . . ?
C39 C35 H35 125.4 . . ?
C39 C35 U2 80.4(5) . . ?
U2 C35 H35 113.5 . . ?
C35 C36 C37 108.1(7) . . ?
C35 C36 C40 125.3(8) . . ?
C35 C36 U2 77.4(5) . . ?
C37 C36 C40 126.4(8) . . ?
C37 C36 U2 77.0(5) . . ?
C40 C36 U2 117.0(6) . . ?
C36 C37 C43 123.7(7) . . ?
C36 C37 U2 72.8(5) . . ?
C38 C37 C36 107.4(7) . . ?
C38 C37 C43 128.8(8) . . ?
C38 C37 U2 79.2(5) . . ?
C43 C37 U2 116.7(6) . . ?
C37 C38 C39 108.4(7) . . ?
C37 C38 C46 123.8(8) . . ?
C37 C38 U2 71.7(5) . . ?
C39 C38 C46 126.7(7) . . ?
C39 C38 U2 76.7(5) . . ?
C46 C38 U2 127.0(6) . . ?
C35 C39 C38 107.0(7) . . ?
C35 C39 U2 70.8(5) . . ?
C35 C39 C49 123.4(7) . . ?
C38 C39 U2 74.4(5) . . ?
C38 C39 C49 126.6(7) . . ?
C49 C39 U2 135.3(6) . . ?
C36 C40 H40 108.3 . . ?
C36 C40 C42 112.0(8) . . ?
C41 C40 C36 111.3(8) . . ?
C41 C40 H40 108.3 . . ?
C41 C40 C42 108.7(8) . . ?
C42 C40 H40 108.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43 106.5 . . ?
C37 C43 C44 112.8(7) . . ?
C37 C43 C45 114.8(7) . . ?
C44 C43 H43 106.5 . . ?
C44 C43 C45 109.3(8) . . ?
C45 C43 H43 106.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46 106.2 . . ?
C38 C46 C47 111.0(7) . . ?
C47 C46 H46 106.2 . . ?
C48 C46 C38 116.6(8) . . ?
C48 C46 H46 106.2 . . ?
C48 C46 C47 109.8(8) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 C52 H52 126.0 . . ?
C53 C52 U2 72.1(4) . . ?
C56 C52 H52 126.0 . . ?
C56 C52 C53 108.0 . . ?
C56 C52 U2 80.1(5) . . ?
U2 C52 H52 114.1 . . ?
C52 C53 U2 78.1(4) . . ?
C52 C53 C57 124.7(9) . . ?
C54 C53 C52 108.0 . . ?
C54 C53 U2 77.8(5) . . ?
C54 C53 C57 127.1(9) . . ?
C57 C53 U2 114.9(9) . . ?
C53 C54 C60 121.2(9) . . ?
C53 C54 U2 72.4(5) . . ?
C55 C54 C53 108.0 . . ?
C55 C54 C60 130.5(9) . . ?
C55 C54 U2 80.1(5) . . ?
C60 C54 U2 117.3(8) . . ?
C54 C55 C63 124.4(9) . . ?
C54 C55 U2 71.1(5) . . ?
C56 C55 C54 108.0 . . ?
C56 C55 C63 126.9(9) . . ?
C56 C55 U2 76.1(4) . . ?
C63 C55 U2 125.6(9) . . ?
C52 C56 C55 108.0 . . ?
C52 C56 C66 120.6(8) . . ?
C52 C56 U2 71.2(5) . . ?
C55 C56 C66 126.0(9) . . ?
C55 C56 U2 75.7(4) . . ?
C66 C56 U2 139.3(8) . . ?
C54 C60 H60 106.5 . . ?
C54 C60 C61 120.4(19) . . ?
C61 C60 H60 106.5 . . ?
C62 C60 C54 112.8(12) . . ?
C62 C60 H60 106.5 . . ?
C62 C60 C61 103(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C55 C63 H63 106.2 . . ?
C55 C63 C64 111.8(14) . . ?
C64 C63 H63 106.2 . . ?
C65 C63 C55 121.3(14) . . ?
C65 C63 H63 106.2 . . ?
C65 C63 C64 104.2(14) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C56 C66 H66 107.8 . . ?
C56 C66 C68 110.1(13) . . ?
C67 C66 C56 113.0(13) . . ?
C67 C66 H66 107.8 . . ?
C67 C66 C68 110.2(14) . . ?
C68 C66 H66 107.8 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2 N1 U1 160.8(6) . . ?
N1 N2 N1 179.9(13) 2_655 . ?
N4 N3 U1 169.9(6) . . ?
N3 N4 N5 179.2(9) . . ?
N4 N5 U2 177.0(7) . . ?
N7 N6 U2 173.6(7) . . ?
N6 N7 N6 178.2(14) 2_655 . ?
C1 U1 C2 30.1(2) . . ?
C1 U1 C3 48.9(3) . . ?
C1 U1 C4 48.9(3) . . ?
C1 U1 C5 29.7(2) . . ?
C1 U1 C18 97.1(3) . . ?
C1 U1 C19 96.4(3) . . ?
C1 U1 C20 121.8(3) . . ?
C1 U1 C21 143.7(3) . . ?
C1 U1 C22 123.1(3) . . ?
C2 U1 C3 29.5(2) . . ?
C2 U1 C4 48.7(3) . . ?
C2 U1 C5 48.9(2) . . ?
C2 U1 C18 88.5(3) . . ?
C2 U1 C19 102.3(2) . . ?
C2 U1 C20 131.4(2) . . ?
C2 U1 C22 105.3(3) . . ?
C3 U1 C4 29.1(3) . . ?
C3 U1 C18 110.8(3) . . ?
C3 U1 C19 130.6(2) . . ?
C3 U1 C20 158.5(2) . . ?
C4 U1 C19 145.3(2) . . ?
C4 U1 C20 165.0(3) . . ?
C5 U1 C3 48.3(3) . . ?
C5 U1 C4 29.4(2) . . ?
C5 U1 C18 126.5(2) . . ?
C5 U1 C19 119.7(2) . . ?
C5 U1 C20 136.2(3) . . ?
C18 U1 C4 137.1(3) . . ?
C18 U1 C19 28.7(2) . . ?
C18 U1 C20 48.0(2) . . ?
C20 U1 C19 29.1(2) . . ?
C21 U1 C2 134.5(3) . . ?
C21 U1 C3 143.4(3) . . ?
C21 U1 C4 164.6(3) . . ?
C21 U1 C5 165.9(3) . . ?
C21 U1 C18 48.4(2) . . ?
C21 U1 C19 48.4(2) . . ?
C21 U1 C20 29.7(3) . . ?
C21 U1 C22 29.9(3) . . ?
C22 U1 C3 116.0(3) . . ?
C22 U1 C4 144.6(3) . . ?
C22 U1 C5 152.3(3) . . ?
C22 U1 C18 29.2(2) . . ?
C22 U1 C19 48.0(2) . . ?
C22 U1 C20 48.7(3) . . ?
N1 U1 C1 123.0(3) . . ?
N1 U1 C2 97.9(2) . . ?
N1 U1 C3 74.1(3) . . ?
N1 U1 C4 82.1(2) . . ?
N1 U1 C5 111.4(2) . . ?
N1 U1 C18 104.2(3) . . ?
N1 U1 C19 125.9(2) . . ?
N1 U1 C20 111.4(3) . . ?
N1 U1 C21 82.5(2) . . ?
N1 U1 C22 78.4(3) . . ?
N1 U1 N3 100.8(2) . . ?
N3 U1 C1 105.6(2) . . ?
N3 U1 C2 131.2(2) . . ?
N3 U1 C3 118.9(3) . . ?
N3 U1 C4 90.0(3) . . ?
N3 U1 C5 82.3(2) . . ?
N3 U1 C18 128.7(3) . . ?
N3 U1 C19 102.2(2) . . ?
N3 U1 C20 81.3(2) . . ?
N3 U1 C21 92.6(2) . . ?
N3 U1 C22 122.4(3) . . ?
C35 U2 C54 134.3(3) . . ?
C35 U2 C52' 93.5(4) . . ?
C36 U2 C35 29.8(2) . . ?
C36 U2 C37 30.2(3) . . ?
C36 U2 C54 149.6(3) . . ?
C36 U2 C55' 140.9(5) . . ?
C36 U2 C54' 165.0(4) . . ?
C36 U2 C53' 139.4(5) . . ?
C36 U2 C52' 116.4(4) . . ?
C36 U2 C56' 116.9(4) . . ?
C37 U2 C35 49.0(2) . . ?
C37 U2 C54 174.6(2) . . ?
C37 U2 C53' 150.6(4) . . ?
C37 U2 C52' 142.5(4) . . ?
C53 U2 C35 117.2(3) . . ?
C53 U2 C36 145.8(3) . . ?
C53 U2 C37 155.4(3) . . ?
C53 U2 C54 29.80(12) . . ?
N5 U2 C35 133.4(2) . . ?
N5 U2 C36 124.9(3) . . ?
N5 U2 C37 94.9(2) . . ?
N5 U2 C53 82.9(3) . . ?
N5 U2 C54 84.5(2) . . ?
N5 U2 N6 91.6(2) . . ?
N5 U2 C55' 88.1(5) . . ?
N5 U2 C54' 70.0(4) . . ?
N5 U2 C53' 87.4(5) . . ?
N5 U2 C52' 116.0(4) . . ?
N5 U2 C56' 116.7(4) . . ?
N6 U2 C35 108.8(2) . . ?
N6 U2 C36 81.6(2) . . ?
N6 U2 C37 83.5(2) . . ?
N6 U2 C53 120.9(3) . . ?
N6 U2 C54 91.1(3) . . ?
N6 U2 C55' 76.6(4) . . ?
N6 U2 C54' 100.9(5) . . ?
N6 U2 C53' 125.8(4) . . ?
N6 U2 C52' 114.4(4) . . ?
N6 U2 C56' 85.0(4) . . ?
C55' U2 C35 136.6(5) . . ?
C55' U2 C37 160.0(4) . . ?
C55' U2 C54' 29.94(19) . . ?
C55' U2 C53' 49.1(3) . . ?
C55' U2 C52' 49.1(3) . . ?
C55' U2 C56' 29.9(2) . . ?
C54' U2 C35 140.0(5) . . ?
C54' U2 C37 164.2(4) . . ?
C54' U2 C53' 29.7(2) . . ?
C54' U2 C52' 49.0(3) . . ?
C54' U2 C56' 49.2(3) . . ?
C53' U2 C35 110.7(5) . . ?
C53' U2 C52' 29.5(2) . . ?
C56' U2 C35 106.7(5) . . ?
C56' U2 C37 146.6(4) . . ?
C56' U2 C53' 48.9(3) . . ?
C56' U2 C52' 29.6(2) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C53 C57 C58 113(2) . . ?
C53 C57 H57 108.1 . . ?
C53 C57 C59 112.5(15) . . ?
C58 C57 H57 108.1 . . ?
C59 C57 C58 107(2) . . ?
C59 C57 H57 108.1 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C39 C49 H49 108.5 . . ?
C39 C49 C50 114.4(7) . . ?
C39 C49 C51 107.9(7) . . ?
C50 C49 H49 108.5 . . ?
C50 C49 C51 108.9(7) . . ?
C51 C49 H49 108.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C54' C55' U2 75.5(10) . . ?
C54' C55' C60' 121.1(17) . . ?
C56' C55' U2 75.9(8) . . ?
C56' C55' C54' 108.0 . . ?
C56' C55' C60' 129.9(17) . . ?
C60' C55' U2 123.4(14) . . ?
U2 C54' H54' 115.3 . . ?
C55' C54' U2 74.6(10) . . ?
C55' C54' H54' 126.0 . . ?
C55' C54' C53' 108.0 . . ?
C53' C54' U2 76.2(9) . . ?
C53' C54' H54' 126.0 . . ?
C54' C53' U2 74.0(8) . . ?
C54' C53' C57' 124.0(18) . . ?
C52' C53' U2 75.5(9) . . ?
C52' C53' C54' 108.0 . . ?
C52' C53' C57' 127.9(18) . . ?
C57' C53' U2 119.7(17) . . ?
C53' C52' U2 75.0(9) . . ?
C53' C52' C56' 108.0 . . ?
C53' C52' C66' 121.7(16) . . ?
C56' C52' U2 74.3(10) . . ?
C56' C52' C66' 128.8(17) . . ?
C66' C52' U2 127.6(17) . . ?
C55' C56' U2 74.2(8) . . ?
C55' C56' C52' 108.0 . . ?
C55' C56' C63' 125.9(19) . . ?
C52' C56' U2 76.1(10) . . ?
C52' C56' C63' 125.3(19) . . ?
C63' C56' U2 123.6(15) . . ?
C55' C60' H60' 107.1 . . ?
C61' C60' C55' 109(4) . . ?
C61' C60' H60' 107.1 . . ?
C62' C60' C55' 112(2) . . ?
C62' C60' H60' 107.1 . . ?
C62' C60' C61' 114(4) . . ?
C52' C66' H66' 103.2 . . ?
C52' C66' C68' 112(3) . . ?
C68' C66' H66' 103.2 . . ?
C67' C66' C52' 122(3) . . ?
C67' C66' H66' 103.2 . . ?
C67' C66' C68' 110(3) . . ?
C53' C57' H57' 108.0 . . ?
C53' C57' C59' 111(3) . . ?
C58' C57' C53' 107(4) . . ?
C58' C57' H57' 108.0 . . ?
C58' C57' C59' 115(4) . . ?
C59' C57' H57' 108.0 . . ?
C56' C63' H63' 102.5 . . ?
C65' C63' C56' 116(3) . . ?
C65' C63' H63' 102.5 . . ?
C64' C63' C56' 110(2) . . ?
C64' C63' H63' 102.5 . . ?
C64' C63' C65' 120(3) . . ?
C57' C58' H58D 109.5 . . ?
C57' C58' H58E 109.5 . . ?
C57' C58' H58F 109.5 . . ?
H58D C58' H58E 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C60' C61' H61D 109.5 . . ?
C60' C61' H61E 109.5 . . ?
C60' C61' H61F 109.5 . . ?
H61D C61' H61E 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C66' C68' H68D 109.5 . . ?
C66' C68' H68E 109.5 . . ?
C66' C68' H68F 109.5 . . ?
H68D C68' H68E 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
C60' C62' H62D 109.5 . . ?
C60' C62' H62E 109.5 . . ?
C60' C62' H62F 109.5 . . ?
H62D C62' H62E 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C63' C65' H65D 109.5 . . ?
C63' C65' H65E 109.5 . . ?
C63' C65' H65F 109.5 . . ?
H65D C65' H65E 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?
C66' C67' H67D 109.5 . . ?
C66' C67' H67E 109.5 . . ?
C66' C67' H67F 109.5 . . ?
H67D C67' H67E 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
C63' C64' H64D 109.5 . . ?
C63' C64' H64E 109.5 . . ?
C63' C64' H64F 109.5 . . ?
H64D C64' H64E 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C57' C59' H59D 109.5 . . ?
C57' C59' H59E 109.5 . . ?
C57' C59' H59F 109.5 . . ?
H59D C59' H59E 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
C69 C70 H70A 108.0 . . ?
C69 C70 H70B 108.0 . . ?
H70A C70 H70B 107.3 . . ?
C71 C70 C69 117(2) . . ?
C71 C70 H70A 108.0 . . ?
C71 C70 H70B 108.0 . . ?
C70 C71 C70 118(3) 7_557 . ?
C70 C71 H71A 107.8 . . ?
C70 C71 H71A 107.8 7_557 . ?
C70 C71 H71B 107.8 . . ?
C70 C71 H71B 107.8 7_557 . ?
H71A C71 H71B 107.1 . . ?
H70C C70' H70D 107.0 . . ?
C69' C70' H70C 107.5 . . ?
C69' C70' H70D 107.5 . . ?
C71' C70' H70C 107.5 . . ?
C71' C70' H70D 107.5 . . ?
C71' C70' C69' 119(2) . . ?
C70' C69' H69D 109.5 . . ?
C70' C69' H69E 109.5 . . ?
C70' C69' H69F 109.5 . . ?
H69D C69' H69E 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C70' C71' C70' 118(2) . 7_557 ?
C70' C71' H71C 107.9 7_557 . ?
C70' C71' H71C 107.9 . . ?
C70' C71' H71D 107.9 . . ?
C70' C71' H71D 107.9 7_557 . ?
H71C C71' H71D 107.2 . . ?

_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 0.000 0.500 946.2 152.0 ?
2 0.000 0.500 0.244 7.3 0.0 ?
3 0.000 0.500 0.744 7.3 0.0 ?
4 0.500 0.500 0.000 946.2 142.9 ?
5 0.500 0.000 0.256 7.3 0.0 ?
6 0.500 0.000 0.756 7.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.971(9)
2 0.029(9)
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive,Photo-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_v_001_0m
_database_code_depnum_ccdc_archive 'CCDC 1984941'
loop_
_audit_author_name
_audit_author_address
'Michael A. Boreen'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_mab_v_001_0m        
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        147 Ang**3
RESPONSE: There are no Q peaks outside of the core structure, so there is 
no unmodeled electron density in the void.
;
# end Validation Reply Form
_audit_creation_date             2019-10-21
_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(isopropyl)cyclopentadienyl)-(tris(pentafluorophenyl)borylnitrido)-uranium(v) toluene sovlate'
_chemical_formula_moiety         'C52 H58 B F15 N U, C3.5 H4'
_chemical_formula_sum            'C55.50 H62 B F15 N U'
_chemical_formula_weight         1276.90
_chemical_melting_point          '427 (decomp.)'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.00337 0.00172 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.00654 0.00351 'Calculated using XDISP in WinGX (Farrugia, 1999)'
B B 0.00168 0.00073 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.01853 0.01091 'Calculated using XDISP in WinGX (Farrugia, 1999)'
U U -10.96077 4.15800 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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                   12.5562(5)
_cell_length_b                   13.4735(6)
_cell_length_c                   18.1929(8)
_cell_angle_alpha                100.421(2)
_cell_angle_beta                 97.392(2)
_cell_angle_gamma                116.686(2)
_cell_volume                     2626.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34714
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.042
_cell_measurement_theta_min      1.877
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34714
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         1.877
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9016
_reflns_number_total             9599
_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_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0081P)²+3.6030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C55, C57}
3. Others
 Fixed Sof: H53(0.5) H53A(0.5) H54(0.5) H54A(0.5) C55(0.5) C56(0.5) H56A(0.5)
 H56B(0.5) H56C(0.5) C57(0.5) H57(0.5)
4.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C9(H9), C23(H23), C6(H6), C12(H12), C15(H15), C32(H32)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C1(H1), C53(H53), C53(H53A), C54(H54), C54(H54A), C57(H57)
4.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C10(H10A,H10B,
 H10C), C8(H8A,H8B,H8C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C14(H14A,
 H14B,H14C), C24(H24A,H24B,H24C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C),
 C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C33(H33A,H33B,H33C), C30(H30A,H30B,
 H30C), C7(H7A,H7B,H7C), C56(H56A,H56B,H56C)
;
_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 0.58240(2) 0.31498(2) 0.74636(2) 0.01539(4) Uani 1 1 d . . . . .
F1 F 0.44136(13) 0.26970(13) 0.61352(8) 0.0212(3) Uani 1 1 d . . . . .
F11 F 0.40611(14) 0.40777(12) 0.89670(8) 0.0228(3) Uani 1 1 d . . . . .
F5 F 0.04957(13) 0.20974(13) 0.65006(9) 0.0254(3) Uani 1 1 d . . . . .
F6 F 0.20345(14) 0.04020(13) 0.67668(9) 0.0247(3) Uani 1 1 d . . . . .
F15 F 0.21452(14) 0.44116(13) 0.66760(9) 0.0255(3) Uani 1 1 d . . . . .
F10 F 0.14997(15) 0.30397(14) 0.85903(10) 0.0316(4) Uani 1 1 d . . . . .
F12 F 0.47585(16) 0.62605(13) 0.96425(9) 0.0306(4) Uani 1 1 d . . . . .
F3 F 0.10406(15) 0.10931(15) 0.40399(9) 0.0345(4) Uani 1 1 d . . . . .
F4 F -0.04323(14) 0.11755(14) 0.49936(9) 0.0302(4) Uani 1 1 d . . . . .
F2 F 0.34800(15) 0.18947(15) 0.46522(9) 0.0322(4) Uani 1 1 d . . . . .
F7 F 0.04584(16) -0.13198(13) 0.72287(10) 0.0377(4) Uani 1 1 d . . . . .
F9 F -0.01040(16) 0.13071(16) 0.90020(10) 0.0403(4) Uani 1 1 d . . . . .
F14 F 0.27663(16) 0.65533(14) 0.73846(10) 0.0344(4) Uani 1 1 d . . . . .
F13 F 0.40934(18) 0.75255(14) 0.88730(10) 0.0380(4) Uani 1 1 d . . . . .
F8 F -0.06317(17) -0.08957(16) 0.83611(11) 0.0462(5) Uani 1 1 d . . . . .
N1 N 0.42682(18) 0.29576(17) 0.75717(12) 0.0153(4) Uani 1 1 d . . . . .
C3 C 0.5234(2) 0.1222(2) 0.80175(16) 0.0208(6) Uani 1 1 d . . . . .
C36 C 0.3171(2) 0.2355(2) 0.58981(15) 0.0183(5) Uani 1 1 d . . . . .
C4 C 0.5263(2) 0.0834(2) 0.72203(15) 0.0202(6) Uani 1 1 d . . . . .
C20 C 0.6565(2) 0.5346(2) 0.72562(15) 0.0183(5) Uani 1 1 d . . . . .
C48 C 0.3759(2) 0.4672(2) 0.85331(15) 0.0192(6) Uani 1 1 d . . . . .
C35 C 0.2497(2) 0.2455(2) 0.64192(15) 0.0172(5) Uani 1 1 d . . . . .
C41 C 0.1936(2) 0.1834(2) 0.76810(15) 0.0198(6) Uani 1 1 d . . . . .
C40 C 0.1272(2) 0.2049(2) 0.60641(15) 0.0199(6) Uani 1 1 d . . . . .
C18 C 0.7876(2) 0.4653(2) 0.69985(16) 0.0226(6) Uani 1 1 d . . . . .
H18 H 0.8273 0.4303 0.6728 0.027 Uiso 1 1 calc R . . . .
C37 C 0.2729(2) 0.1925(2) 0.51106(15) 0.0220(6) Uani 1 1 d . . . . .
C28 C 0.4841(2) 0.5550(2) 0.64478(15) 0.0223(6) Uani 1 1 d . . . . .
H28A H 0.5285 0.5801 0.6054 0.033 Uiso 1 1 calc GR . . . .
H28B H 0.4319 0.5908 0.6512 0.033 Uiso 1 1 calc GR . . . .
H28C H 0.4330 0.4709 0.6289 0.033 Uiso 1 1 calc GR . . . .
C1 C 0.7203(2) 0.2155(2) 0.78953(16) 0.0229(6) Uani 1 1 d . . . . .
H1 H 0.8058 0.2677 0.8010 0.028 Uiso 1 1 calc R . . . .
C5 C 0.6497(2) 0.1408(2) 0.71703(16) 0.0230(6) Uani 1 1 d . . . . .
C2 C 0.6473(2) 0.2024(2) 0.84289(15) 0.0214(6) Uani 1 1 d . . . . .
C19 C 0.6912(2) 0.4807(2) 0.66512(15) 0.0205(6) Uani 1 1 d . . . . .
C43 C 0.0730(3) -0.0232(2) 0.75673(17) 0.0269(6) Uani 1 1 d . . . . .
C49 C 0.4102(3) 0.5790(2) 0.89080(15) 0.0226(6) Uani 1 1 d . . . . .
C46 C 0.1323(2) 0.1985(2) 0.82386(16) 0.0234(6) Uani 1 1 d . . . . .
C47 C 0.3136(2) 0.4137(2) 0.77657(15) 0.0179(5) Uani 1 1 d . . . . .
C26 C 0.5760(2) 0.5911(2) 0.72100(15) 0.0188(5) Uani 1 1 d . . . . .
H26 H 0.5275 0.5725 0.7608 0.023 Uiso 1 1 calc R . . . .
C21 C 0.7309(2) 0.5476(2) 0.79712(15) 0.0191(5) Uani 1 1 d . . . . .
C29 C 0.7127(2) 0.5884(2) 0.87557(15) 0.0217(6) Uani 1 1 d . . . . .
H29 H 0.6398 0.6007 0.8663 0.026 Uiso 1 1 calc R . . . .
C22 C 0.8167(2) 0.5090(2) 0.78016(15) 0.0212(6) Uani 1 1 d . . . . .
C38 C 0.1506(3) 0.1525(2) 0.48005(15) 0.0236(6) Uani 1 1 d . . . . .
C9 C 0.4064(2) 0.0722(2) 0.82986(16) 0.0224(6) Uani 1 1 d . . . . .
H9 H 0.3398 0.0612 0.7874 0.027 Uiso 1 1 calc R . . . .
C39 C 0.0771(2) 0.1581(2) 0.52881(16) 0.0217(6) Uani 1 1 d . . . . .
C52 C 0.2794(2) 0.4812(2) 0.74136(15) 0.0204(6) Uani 1 1 d . . . . .
C51 C 0.3102(3) 0.5935(2) 0.77714(17) 0.0241(6) Uani 1 1 d . . . . .
C11 C 0.4029(3) 0.1498(2) 0.90127(16) 0.0247(6) Uani 1 1 d . . . . .
H11A H 0.4608 0.1572 0.9462 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.3198 0.1157 0.9098 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.4259 0.2263 0.8935 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.6536(2) 0.4632(2) 0.57868(15) 0.0231(6) Uani 1 1 d . . . . .
H23 H 0.5658 0.4447 0.5651 0.028 Uiso 1 1 calc R . . . .
C27 C 0.6574(3) 0.7230(2) 0.74356(17) 0.0279(6) Uani 1 1 d . . . . .
H27A H 0.7093 0.7488 0.7956 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.6053 0.7596 0.7424 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.7093 0.7447 0.7071 0.042 Uiso 1 1 calc GR . . . .
C44 C 0.0182(3) -0.0021(3) 0.81347(17) 0.0307(7) Uani 1 1 d . . . . .
C42 C 0.1567(2) 0.0684(2) 0.73496(15) 0.0212(6) Uani 1 1 d . . . . .
C10 C 0.3700(3) -0.0486(2) 0.84068(17) 0.0295(7) Uani 1 1 d . . . . .
H10A H 0.3653 -0.0992 0.7929 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.2898 -0.0804 0.8535 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.4316 -0.0431 0.8825 0.044 Uiso 1 1 calc GR . . . .
C8 C 0.8372(3) 0.3314(2) 0.95189(17) 0.0284(6) Uani 1 1 d . . . . .
H8A H 0.8819 0.2910 0.9354 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.8644 0.3644 1.0078 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.8536 0.3934 0.9266 0.043 Uiso 1 1 calc GR . . . .
C45 C 0.0466(3) 0.1092(3) 0.84673(17) 0.0284(7) Uani 1 1 d . . . . .
C50 C 0.3771(3) 0.6433(2) 0.85182(17) 0.0256(6) Uani 1 1 d . . . . .
C6 C 0.6999(3) 0.2467(2) 0.92992(16) 0.0258(6) Uani 1 1 d . . . . .
H6 H 0.6558 0.2851 0.9537 0.031 Uiso 1 1 calc R . . . .
C31 C 0.6806(3) 0.4940(2) 0.91767(16) 0.0256(6) Uani 1 1 d . . . . .
H31A H 0.6110 0.4220 0.8845 0.038 Uiso 1 1 calc GR . . . .
H31B H 0.6586 0.5174 0.9651 0.038 Uiso 1 1 calc GR . . . .
H31C H 0.7516 0.4823 0.9304 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.4194(3) -0.0189(2) 0.66284(16) 0.0251(6) Uani 1 1 d . . . . .
H12 H 0.3453 -0.0382 0.6844 0.030 Uiso 1 1 calc R . . . .
C34 C 1.0056(3) 0.4792(3) 0.80886(18) 0.0315(7) Uani 1 1 d . . . . .
H34A H 0.9581 0.4015 0.8148 0.047 Uiso 1 1 calc GR . . . .
H34B H 1.0886 0.5164 0.8420 0.047 Uiso 1 1 calc GR . . . .
H34C H 1.0104 0.4741 0.7551 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.7048(3) 0.1059(3) 0.65350(17) 0.0278(6) Uani 1 1 d . . . . .
H15 H 0.6360 0.0486 0.6086 0.033 Uiso 1 1 calc R . . . .
C32 C 0.9426(2) 0.5505(2) 0.83179(16) 0.0255(6) Uani 1 1 d . . . . .
H32 H 0.9346 0.5522 0.8859 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3898(3) 0.0036(3) 0.58487(16) 0.0292(7) Uani 1 1 d . . . . .
H14A H 0.3593 0.0592 0.5913 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.3269 -0.0689 0.5481 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.4643 0.0347 0.5655 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.7326(3) 0.5773(3) 0.56003(17) 0.0312(7) Uani 1 1 d . . . . .
H24A H 0.7216 0.6388 0.5900 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.7072 0.5687 0.5050 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.8191 0.5970 0.5732 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.7912(3) 0.2040(3) 0.62578(17) 0.0316(7) Uani 1 1 d . . . . .
H17A H 0.7462 0.2379 0.6019 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.8265 0.1749 0.5879 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.8572 0.2628 0.6695 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.6663(3) 0.3667(3) 0.53001(16) 0.0298(7) Uani 1 1 d . . . . .
H25A H 0.7525 0.3849 0.5411 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.6384 0.3588 0.4754 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.6162 0.2942 0.5421 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.7730(3) 0.0460(3) 0.6848(2) 0.0373(8) Uani 1 1 d . . . . .
H16A H 0.8414 0.1012 0.7286 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.8048 0.0178 0.6442 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.7163 -0.0190 0.7016 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.4378(3) -0.1254(2) 0.65123(19) 0.0330(7) Uani 1 1 d . . . . .
H13A H 0.5015 -0.1150 0.6227 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.3606 -0.1940 0.6221 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.4632 -0.1352 0.7015 0.050 Uiso 1 1 calc GR . . . .
C33 C 1.0260(3) 0.6746(3) 0.82801(18) 0.0322(7) Uani 1 1 d . . . . .
H33A H 1.0379 0.6732 0.7757 0.048 Uiso 1 1 calc GR . . . .
H33B H 1.1057 0.7072 0.8643 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.9873 0.7222 0.8416 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.8190(3) 0.7015(2) 0.92954(16) 0.0304(7) Uani 1 1 d . . . . .
H30A H 0.8892 0.6899 0.9458 0.046 Uiso 1 1 calc GR . . . .
H30B H 0.7926 0.7249 0.9749 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.8431 0.7619 0.9024 0.046 Uiso 1 1 calc GR . . . .
C7 C 0.6810(3) 0.1438(3) 0.96298(17) 0.0325(7) Uani 1 1 d . . . . .
H7A H 0.5929 0.0906 0.9536 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.7175 0.1721 1.0185 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.7204 0.1034 0.9379 0.049 Uiso 1 1 calc GR . . . .
B1 B 0.2974(3) 0.2858(2) 0.73722(17) 0.0177(6) Uani 1 1 d . . . . .
C53 C 1.0455(4) 0.5216(6) 0.5760(3) 0.0815(19) Uani 1 1 d . . . . .
H53 H 1.0770 0.5394 0.6298 0.098 Uiso 0.5 1 calc R . P A 1
H53A H 1.0770 0.5394 0.6298 0.098 Uiso 0.5 1 calc R . P B 2
C54 C 1.0024(4) 0.4149(7) 0.5327(3) 0.087(2) Uani 1 1 d . . . . .
H54 H 1.0047 0.3566 0.5543 0.105 Uiso 0.5 1 calc R . P C 1
H54A H 1.0047 0.3566 0.5543 0.105 Uiso 0.5 1 calc R . P D 2
C55 C 0.9548(4) 0.3919(5) 0.4560(2) 0.101(8) Uani 0.5 1 d . . P E 1
C56 C 0.9138(8) 0.2890(6) 0.4112(7) 0.041(2) Uani 0.5 1 d . . P E 1
H56A H 0.8745 0.2845 0.3596 0.061 Uiso 0.5 1 calc GR . P E 1
H56B H 0.8539 0.2319 0.4320 0.061 Uiso 0.5 1 calc GR . P E 1
H56C H 0.9824 0.2733 0.4081 0.061 Uiso 0.5 1 calc GR . P E 1
C57 C 0.9548(4) 0.3919(5) 0.4560(2) 0.042(4) Uani 0.5 1 d . . P E 2
H57 H 0.9212 0.3158 0.4240 0.050 Uiso 0.5 1 calc R . P E 2


_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 F1 2.5969(14) . ?
U1 N1 1.893(2) . ?
U1 C3 2.779(3) . ?
U1 C4 2.806(3) . ?
U1 C20 2.790(2) . ?
U1 C18 2.820(3) . ?
U1 C1 2.744(3) . ?
U1 C5 2.820(3) . ?
U1 C2 2.785(3) . ?
U1 C19 2.830(3) . ?
U1 C21 2.723(3) . ?
U1 C22 2.813(3) . ?
F1 C36 1.394(3) . ?
F11 C48 1.353(3) . ?
F5 C40 1.350(3) . ?
F6 C42 1.352(3) . ?
F15 C52 1.348(3) . ?
F10 C46 1.353(3) . ?
F12 C49 1.345(3) . ?
F3 C38 1.338(3) . ?
F4 C39 1.346(3) . ?
F2 C37 1.346(3) . ?
F7 C43 1.347(3) . ?
F9 C45 1.344(3) . ?
F14 C51 1.348(3) . ?
F13 C50 1.342(3) . ?
F8 C44 1.344(3) . ?
N1 B1 1.557(3) . ?
C3 C4 1.461(4) . ?
C3 C2 1.430(4) . ?
C3 C9 1.518(4) . ?
C36 C35 1.376(4) . ?
C36 C37 1.379(4) . ?
C4 C5 1.412(4) . ?
C4 C12 1.513(4) . ?
C20 C19 1.430(4) . ?
C20 C26 1.518(4) . ?
C20 C21 1.433(4) . ?
C48 C49 1.375(4) . ?
C48 C47 1.389(4) . ?
C35 C40 1.394(4) . ?
C35 B1 1.661(4) . ?
C41 C46 1.390(4) . ?
C41 C42 1.387(4) . ?
C41 B1 1.665(4) . ?
C40 C39 1.371(4) . ?
C18 C19 1.409(4) . ?
C18 C22 1.405(4) . ?
C37 C38 1.375(4) . ?
C28 C26 1.527(4) . ?
C1 C5 1.398(4) . ?
C1 C2 1.400(4) . ?
C5 C15 1.528(4) . ?
C2 C6 1.528(4) . ?
C19 C23 1.525(4) . ?
C43 C44 1.368(4) . ?
C43 C42 1.380(4) . ?
C49 C50 1.377(4) . ?
C46 C45 1.382(4) . ?
C47 C52 1.384(4) . ?
C47 B1 1.650(4) . ?
C26 C27 1.539(4) . ?
C21 C29 1.518(4) . ?
C21 C22 1.433(4) . ?
C29 C31 1.528(4) . ?
C29 C30 1.537(4) . ?
C22 C32 1.526(4) . ?
C38 C39 1.376(4) . ?
C9 C11 1.532(4) . ?
C9 C10 1.538(4) . ?
C52 C51 1.384(4) . ?
C51 C50 1.368(4) . ?
C23 C24 1.539(4) . ?
C23 C25 1.518(4) . ?
C44 C45 1.371(4) . ?
C8 C6 1.525(4) . ?
C6 C7 1.543(4) . ?
C12 C14 1.537(4) . ?
C12 C13 1.535(4) . ?
C34 C32 1.532(4) . ?
C15 C17 1.507(4) . ?
C15 C16 1.540(4) . ?
C32 C33 1.544(4) . ?
C53 C54 1.328(8) . ?
C53 C55 1.395(7) 2_766 ?
C53 C57 1.395(7) 2_766 ?
C54 C55 1.364(6) . ?
C54 C57 1.364(6) . ?
C55 C53 1.395(7) 2_766 ?
C55 C56 1.302(8) . ?
C57 C53 1.395(7) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 U1 C3 113.12(7) . . ?
F1 U1 C4 91.47(6) . . ?
F1 U1 C20 77.88(6) . . ?
F1 U1 C18 90.29(6) . . ?
F1 U1 C1 129.37(7) . . ?
F1 U1 C5 100.66(6) . . ?
F1 U1 C2 140.27(7) . . ?
F1 U1 C19 67.26(6) . . ?
F1 U1 C21 107.96(6) . . ?
F1 U1 C22 115.45(6) . . ?
N1 U1 F1 69.19(7) . . ?
N1 U1 C3 86.04(8) . . ?
N1 U1 C4 97.84(8) . . ?
N1 U1 C20 92.14(8) . . ?
N1 U1 C18 139.15(8) . . ?
N1 U1 C1 134.13(8) . . ?
N1 U1 C5 126.90(8) . . ?
N1 U1 C2 106.90(8) . . ?
N1 U1 C19 111.64(8) . . ?
N1 U1 C21 103.34(8) . . ?
N1 U1 C22 133.27(8) . . ?
C3 U1 C4 30.32(8) . . ?
C3 U1 C20 167.14(8) . . ?
C3 U1 C18 134.80(8) . . ?
C3 U1 C5 48.86(8) . . ?
C3 U1 C2 29.79(8) . . ?
C3 U1 C19 159.85(8) . . ?
C3 U1 C22 125.68(8) . . ?
C4 U1 C18 118.32(8) . . ?
C4 U1 C5 29.07(8) . . ?
C4 U1 C19 132.50(8) . . ?
C4 U1 C22 127.22(8) . . ?
C20 U1 C4 161.81(8) . . ?
C20 U1 C18 48.07(8) . . ?
C20 U1 C5 138.22(8) . . ?
C20 U1 C19 29.48(7) . . ?
C20 U1 C22 48.89(7) . . ?
C18 U1 C5 90.50(8) . . ?
C18 U1 C19 28.87(7) . . ?
C1 U1 C3 48.72(8) . . ?
C1 U1 C4 48.28(8) . . ?
C1 U1 C20 129.93(8) . . ?
C1 U1 C18 86.33(8) . . ?
C1 U1 C5 29.07(8) . . ?
C1 U1 C2 29.32(8) . . ?
C1 U1 C19 114.22(8) . . ?
C1 U1 C22 81.42(8) . . ?
C5 U1 C19 111.01(8) . . ?
C2 U1 C4 49.08(8) . . ?
C2 U1 C20 141.19(8) . . ?
C2 U1 C18 110.98(8) . . ?
C2 U1 C5 48.43(8) . . ?
C2 U1 C19 139.83(8) . . ?
C2 U1 C22 96.10(8) . . ?
C21 U1 C3 138.48(8) . . ?
C21 U1 C4 155.19(8) . . ?
C21 U1 C20 30.09(7) . . ?
C21 U1 C18 48.51(8) . . ?
C21 U1 C1 106.95(8) . . ?
C21 U1 C5 128.45(8) . . ?
C21 U1 C2 111.26(8) . . ?
C21 U1 C19 49.10(8) . . ?
C21 U1 C22 29.96(8) . . ?
C22 U1 C18 28.88(8) . . ?
C22 U1 C5 98.86(8) . . ?
C22 U1 C19 48.29(7) . . ?
C36 F1 U1 132.83(14) . . ?
B1 N1 U1 159.89(17) . . ?
C4 C3 U1 75.88(14) . . ?
C4 C3 C9 122.2(2) . . ?
C2 C3 U1 75.33(15) . . ?
C2 C3 C4 106.9(2) . . ?
C2 C3 C9 130.7(2) . . ?
C9 C3 U1 118.57(16) . . ?
C35 C36 F1 121.4(2) . . ?
C35 C36 C37 125.7(2) . . ?
C37 C36 F1 112.9(2) . . ?
C3 C4 U1 73.80(14) . . ?
C3 C4 C12 123.9(2) . . ?
C5 C4 U1 76.01(15) . . ?
C5 C4 C3 107.4(2) . . ?
C5 C4 C12 127.3(2) . . ?
C12 C4 U1 126.32(17) . . ?
C19 C20 U1 76.83(15) . . ?
C19 C20 C26 129.4(2) . . ?
C19 C20 C21 107.5(2) . . ?
C26 C20 U1 124.99(16) . . ?
C21 C20 U1 72.39(14) . . ?
C21 C20 C26 122.1(2) . . ?
F11 C48 C49 115.4(2) . . ?
F11 C48 C47 119.7(2) . . ?
C49 C48 C47 124.8(2) . . ?
C36 C35 C40 112.3(2) . . ?
C36 C35 B1 126.5(2) . . ?
C40 C35 B1 120.8(2) . . ?
C46 C41 B1 127.0(2) . . ?
C42 C41 C46 113.1(2) . . ?
C42 C41 B1 119.8(2) . . ?
F5 C40 C35 119.2(2) . . ?
F5 C40 C39 116.0(2) . . ?
C39 C40 C35 124.8(2) . . ?
C19 C18 U1 75.97(15) . . ?
C22 C18 U1 75.28(15) . . ?
C22 C18 C19 110.3(2) . . ?
F2 C37 C36 120.7(2) . . ?
F2 C37 C38 120.4(2) . . ?
C38 C37 C36 118.9(2) . . ?
C5 C1 U1 78.49(16) . . ?
C5 C1 C2 110.5(2) . . ?
C2 C1 U1 76.95(15) . . ?
C4 C5 U1 74.92(15) . . ?
C4 C5 C15 126.8(2) . . ?
C1 C5 U1 72.44(15) . . ?
C1 C5 C4 107.8(2) . . ?
C1 C5 C15 123.3(2) . . ?
C15 C5 U1 131.35(19) . . ?
C3 C2 U1 74.88(15) . . ?
C3 C2 C6 128.1(2) . . ?
C1 C2 U1 73.74(15) . . ?
C1 C2 C3 107.2(2) . . ?
C1 C2 C6 123.3(2) . . ?
C6 C2 U1 127.26(17) . . ?
C20 C19 U1 73.69(14) . . ?
C20 C19 C23 128.4(2) . . ?
C18 C19 U1 75.16(15) . . ?
C18 C19 C20 107.2(2) . . ?
C18 C19 C23 123.4(2) . . ?
C23 C19 U1 125.85(17) . . ?
F7 C43 C44 120.3(2) . . ?
F7 C43 C42 120.5(3) . . ?
C44 C43 C42 119.2(3) . . ?
F12 C49 C48 121.0(2) . . ?
F12 C49 C50 120.0(2) . . ?
C48 C49 C50 119.0(3) . . ?
F10 C46 C41 121.7(2) . . ?
F10 C46 C45 114.2(2) . . ?
C45 C46 C41 124.1(3) . . ?
C48 C47 B1 118.5(2) . . ?
C52 C47 C48 113.3(2) . . ?
C52 C47 B1 128.1(2) . . ?
C20 C26 C28 117.7(2) . . ?
C20 C26 C27 109.5(2) . . ?
C28 C26 C27 108.5(2) . . ?
C20 C21 U1 77.52(14) . . ?
C20 C21 C29 124.1(2) . . ?
C20 C21 C22 108.0(2) . . ?
C29 C21 U1 107.71(15) . . ?
C22 C21 U1 78.48(15) . . ?
C22 C21 C29 127.8(2) . . ?
C21 C29 C31 110.3(2) . . ?
C21 C29 C30 116.8(2) . . ?
C31 C29 C30 108.7(2) . . ?
C18 C22 U1 75.84(15) . . ?
C18 C22 C21 106.8(2) . . ?
C18 C22 C32 123.3(2) . . ?
C21 C22 U1 71.56(14) . . ?
C21 C22 C32 125.6(2) . . ?
C32 C22 U1 136.39(18) . . ?
F3 C38 C37 120.7(2) . . ?
F3 C38 C39 120.7(2) . . ?
C37 C38 C39 118.7(2) . . ?
C3 C9 C11 115.8(2) . . ?
C3 C9 C10 112.6(2) . . ?
C11 C9 C10 110.4(2) . . ?
F4 C39 C40 121.0(2) . . ?
F4 C39 C38 119.3(2) . . ?
C40 C39 C38 119.7(2) . . ?
F15 C52 C47 121.1(2) . . ?
F15 C52 C51 115.1(2) . . ?
C47 C52 C51 123.7(3) . . ?
F14 C51 C52 120.4(3) . . ?
F14 C51 C50 119.5(2) . . ?
C50 C51 C52 120.1(2) . . ?
C19 C23 C24 108.3(2) . . ?
C25 C23 C19 113.8(2) . . ?
C25 C23 C24 109.6(2) . . ?
F8 C44 C43 120.4(3) . . ?
F8 C44 C45 120.3(3) . . ?
C43 C44 C45 119.3(3) . . ?
F6 C42 C41 119.7(2) . . ?
F6 C42 C43 115.6(2) . . ?
C43 C42 C41 124.7(3) . . ?
F9 C45 C46 120.5(3) . . ?
F9 C45 C44 119.9(2) . . ?
C44 C45 C46 119.6(3) . . ?
F13 C50 C49 120.1(3) . . ?
F13 C50 C51 121.0(3) . . ?
C51 C50 C49 118.9(2) . . ?
C2 C6 C7 109.1(2) . . ?
C8 C6 C2 112.6(2) . . ?
C8 C6 C7 107.4(2) . . ?
C4 C12 C14 114.6(2) . . ?
C4 C12 C13 111.1(2) . . ?
C13 C12 C14 110.2(2) . . ?
C5 C15 C16 107.3(2) . . ?
C17 C15 C5 114.9(2) . . ?
C17 C15 C16 109.4(2) . . ?
C22 C32 C34 115.3(2) . . ?
C22 C32 C33 106.9(2) . . ?
C34 C32 C33 107.6(2) . . ?
N1 B1 C35 107.4(2) . . ?
N1 B1 C41 112.5(2) . . ?
N1 B1 C47 106.7(2) . . ?
C35 B1 C41 105.9(2) . . ?
C47 B1 C35 113.1(2) . . ?
C47 B1 C41 111.3(2) . . ?
C54 C53 C55 121.2(5) . 2_766 ?
C54 C53 C57 121.2(5) . 2_766 ?
C53 C54 C55 117.7(6) . . ?
C53 C54 C57 117.7(6) . . ?
C54 C55 C53 121.1(5) . 2_766 ?
C56 C55 C53 119.1(7) . 2_766 ?
C56 C55 C54 119.7(7) . . ?
C54 C57 C53 121.1(5) . 2_766 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_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_4_163_0m
_database_code_depnum_ccdc_archive 'CCDC 1984942'
loop_
_audit_author_name
_audit_author_address
'Michael A. Boreen'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_audit_creation_date             2019-08-26
_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((tris(pentafluorophenyl)borylazido)-bis(diethyl-ether)-sodium)
_chemical_formula_moiety         'C52 H40 B2 F30 N6 Na2 O4'
_chemical_formula_sum            'C52 H40 B2 F30 N6 Na2 O4'
_chemical_formula_weight         1450.50
_chemical_melting_point          '410 (decomp.)'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.00337 0.00172 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.00654 0.00351 'Calculated using XDISP in WinGX (Farrugia, 1999)'
B B 0.00168 0.00073 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.01853 0.01091 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Na Na 0.03891 0.02650 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.01151 0.00644 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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                   11.1153(4)
_cell_length_b                   11.7453(4)
_cell_length_c                   12.4529(4)
_cell_angle_alpha                70.9380(10)
_cell_angle_beta                 81.4520(10)
_cell_angle_gamma                72.2550(10)
_cell_volume                     1461.32(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20441
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.097
_cell_measurement_theta_min      1.976
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20441
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5483
_reflns_number_total             5943
_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_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_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         0.335
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.073
_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     451
_refine_ls_number_reflns         5943
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.049
_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)+(0.0427P)²+0.5239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N1, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C22) = Uanis(C122)
4. Others
 Sof(C121)=Sof(H12A)=Sof(H12B)=Sof(C122)=Sof(H12C)=Sof(H12D)=Sof(H12E)=1-FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C21)=Sof(H21A)=Sof(H21B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C25(H25A,H25B), C23(H23A,H23B), C21(H21A,H21B), C121(H12A,H12B)
5.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C20(H20A,H20B,
 H20C), C122(H12C,H12D,H12E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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
Na1 Na 0.35811(4) 0.19965(4) 0.31359(4) 0.01915(12) Uani 1 1 d . . . . .
F1 F 0.47786(7) 0.32149(6) 0.17182(6) 0.01970(15) Uani 1 1 d . . . . .
F10 F 0.96815(7) 0.13480(7) 0.33005(6) 0.02343(17) Uani 1 1 d . . . . .
F6 F 0.60082(7) 0.31212(7) 0.53158(6) 0.02503(17) Uani 1 1 d . . . . .
F11 F 0.70329(7) -0.01575(7) 0.30880(6) 0.02550(17) Uani 1 1 d . . . . .
F15 F 0.82642(7) 0.35677(7) 0.12315(6) 0.02360(17) Uani 1 1 d . . . . .
F2 F 0.35767(7) 0.55263(7) 0.05763(6) 0.02322(17) Uani 1 1 d . . . . .
F5 F 0.72183(7) 0.48515(7) 0.33522(7) 0.02734(18) Uani 1 1 d . . . . .
F3 F 0.41548(8) 0.75387(7) 0.07966(7) 0.02780(18) Uani 1 1 d . . . . .
F9 F 1.10669(7) 0.10670(8) 0.49627(7) 0.02864(18) Uani 1 1 d . . . . .
F4 F 0.59885(8) 0.71458(7) 0.21998(7) 0.0325(2) Uani 1 1 d . . . . .
F12 F 0.79198(8) -0.09568(7) 0.12949(7) 0.03219(19) Uani 1 1 d . . . . .
F14 F 0.91140(7) 0.27484(8) -0.05791(6) 0.03071(19) Uani 1 1 d . . . . .
F8 F 0.99746(8) 0.17286(8) 0.68612(7) 0.0338(2) Uani 1 1 d . . . . .
F13 F 0.88959(8) 0.05111(8) -0.05991(7) 0.03187(19) Uani 1 1 d . . . . .
F7 F 0.74202(8) 0.27261(8) 0.70210(7) 0.03212(19) Uani 1 1 d . . . . .
O2 O 0.27444(8) 0.17385(8) 0.16800(8) 0.0230(2) Uani 1 1 d . . . . .
O1 O 0.22352(9) 0.37839(8) 0.34933(8) 0.0265(2) Uani 1 1 d . . . . .
N2 N 0.59488(9) 0.09131(9) 0.47322(8) 0.0162(2) Uani 1 1 d . U . . .
N1 N 0.57085(9) 0.17829(9) 0.38660(8) 0.0167(2) Uani 1 1 d . U . . .
N3 N 0.61155(10) 0.01009(10) 0.55523(9) 0.0217(2) Uani 1 1 d . . . . .
C7 C 0.77548(11) 0.22499(10) 0.42130(10) 0.0158(2) Uani 1 1 d . . . . .
C13 C 0.75078(11) 0.17986(11) 0.22273(10) 0.0162(2) Uani 1 1 d . . . . .
C1 C 0.60475(11) 0.38948(11) 0.26312(10) 0.0159(2) Uani 1 1 d . . . . .
C12 C 0.90577(11) 0.17312(11) 0.41906(10) 0.0176(2) Uani 1 1 d . . . . .
C2 C 0.51011(11) 0.41656(11) 0.18993(10) 0.0163(2) Uani 1 1 d . . . . .
C4 C 0.47539(12) 0.63703(11) 0.13877(10) 0.0205(2) Uani 1 1 d . . . . .
C3 C 0.44581(11) 0.53555(11) 0.12864(10) 0.0182(2) Uani 1 1 d . . . . .
C8 C 0.72610(11) 0.25805(11) 0.51995(11) 0.0191(2) Uani 1 1 d . . . . .
C14 C 0.75031(11) 0.06301(11) 0.21917(10) 0.0191(2) Uani 1 1 d . . . . .
C6 C 0.63013(11) 0.49537(11) 0.27009(10) 0.0193(2) Uani 1 1 d . . . . .
C9 C 0.79728(12) 0.24043(12) 0.60875(10) 0.0220(3) Uani 1 1 d . . . . .
C11 C 0.98098(11) 0.15638(11) 0.50532(11) 0.0206(2) Uani 1 1 d . . . . .
C10 C 0.92638(12) 0.18968(12) 0.60132(11) 0.0230(3) Uani 1 1 d . . . . .
C18 C 0.81043(11) 0.24577(11) 0.12671(10) 0.0186(2) Uani 1 1 d . . . . .
C5 C 0.56798(12) 0.61663(11) 0.21047(11) 0.0218(3) Uani 1 1 d . . . . .
C15 C 0.79681(12) 0.01815(12) 0.12688(11) 0.0230(3) Uani 1 1 d . . . . .
C17 C 0.85700(11) 0.20507(12) 0.03285(10) 0.0217(3) Uani 1 1 d . . . . .
C16 C 0.84771(12) 0.09109(13) 0.03186(11) 0.0234(3) Uani 1 1 d . . . . .
C19 C 0.15105(13) 0.48440(13) 0.26652(11) 0.0271(3) Uani 1 1 d . . . . .
H19A H 0.1719 0.4709 0.1907 0.033 Uiso 1 1 calc R . . . .
H19B H 0.1753 0.5599 0.2631 0.033 Uiso 1 1 calc R . . . .
C25 C 0.15275(12) 0.24462(13) 0.12419(11) 0.0255(3) Uani 1 1 d . . . . .
H25A H 0.1018 0.2875 0.1792 0.031 Uiso 1 1 calc R . . . .
H25B H 0.1084 0.1866 0.1162 0.031 Uiso 1 1 calc R . . . .
C24 C 0.47024(14) 0.02254(13) 0.15023(12) 0.0296(3) Uani 1 1 d . . . . .
H24A H 0.5130 -0.0431 0.1143 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.4733 -0.0131 0.2331 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.5128 0.0894 0.1241 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.2797(12) 0.2934(13) 0.5432(13) 0.0281(6) Uani 0.628(9) 1 d . . P A 1
H22A H 0.3522 0.2301 0.5233 0.042 Uiso 0.628(9) 1 calc GR . P A 1
H22B H 0.2049 0.2616 0.5618 0.042 Uiso 0.628(9) 1 calc GR . P A 1
H22C H 0.2983 0.3120 0.6092 0.042 Uiso 0.628(9) 1 calc GR . P A 1
C26 C 0.16176(15) 0.34103(14) 0.01026(12) 0.0333(3) Uani 1 1 d . . . . .
H26A H 0.2017 0.2985 -0.0471 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.2127 0.3937 0.0158 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.0767 0.3934 -0.0118 0.050 Uiso 1 1 calc GR . . . .
B1 B 0.68108(12) 0.24275(12) 0.32407(11) 0.0151(2) Uani 1 1 d . . . . .
C23 C 0.33563(15) 0.07496(15) 0.11859(15) 0.0391(4) Uani 1 1 d . . . . .
H23A H 0.3320 0.1076 0.0348 0.047 Uiso 1 1 calc R . . . .
H23B H 0.2916 0.0082 0.1465 0.047 Uiso 1 1 calc R . . . .
C20 C 0.01074(17) 0.50702(19) 0.29267(17) 0.0542(5) Uani 1 1 d . . . . .
H20A H -0.0341 0.5783 0.2323 0.081 Uiso 1 1 calc GR . . . .
H20B H -0.0112 0.5254 0.3656 0.081 Uiso 1 1 calc GR . . . .
H20C H -0.0138 0.4322 0.2972 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.2553(4) 0.4089(2) 0.4459(2) 0.0288(9) Uani 0.628(9) 1 d . . P A 1
H21A H 0.3312 0.4404 0.4251 0.035 Uiso 0.628(9) 1 calc R . P A 1
H21B H 0.1842 0.4746 0.4662 0.035 Uiso 0.628(9) 1 calc R . P A 1
C121 C 0.1898(6) 0.3919(4) 0.4601(3) 0.0245(14) Uani 0.372(9) 1 d . . P A 2
H12A H 0.1040 0.3816 0.4853 0.029 Uiso 0.372(9) 1 calc R . P A 2
H12B H 0.1903 0.4761 0.4600 0.029 Uiso 0.372(9) 1 calc R . P A 2
C122 C 0.288(2) 0.291(2) 0.540(2) 0.0281(6) Uani 0.372(9) 1 d . . P A 2
H12C H 0.3719 0.3020 0.5143 0.042 Uiso 0.372(9) 1 calc GR . P A 2
H12D H 0.2862 0.2077 0.5393 0.042 Uiso 0.372(9) 1 calc GR . P A 2
H12E H 0.2670 0.2970 0.6175 0.042 Uiso 0.372(9) 1 calc GR . P A 2


_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
Na1 F1 2.3977(8) . ?
Na1 O2 2.2970(10) . ?
Na1 O1 2.3111(10) . ?
Na1 N1 2.5710(11) . ?
Na1 N3 2.4248(11) 2_656 ?
F1 C2 1.3633(13) . ?
F10 C12 1.3488(14) . ?
F6 C8 1.3508(14) . ?
F11 C14 1.3497(14) . ?
F15 C18 1.3544(14) . ?
F2 C3 1.3431(14) . ?
F5 C6 1.3487(14) . ?
F3 C4 1.3407(14) . ?
F9 C11 1.3434(14) . ?
F4 C5 1.3406(14) . ?
F12 C15 1.3440(15) . ?
F14 C17 1.3448(14) . ?
F8 C10 1.3397(14) . ?
F13 C16 1.3425(14) . ?
F7 C9 1.3434(14) . ?
O2 C25 1.4338(16) . ?
O2 C23 1.4321(17) . ?
O1 C19 1.4351(16) . ?
O1 C21 1.478(3) . ?
O1 C121 1.422(4) . ?
N2 N1 1.2158(14) . ?
N2 N3 1.1399(14) . ?
N1 B1 1.6055(15) . ?
N3 Na1 2.4248(11) 2_656 ?
C7 C12 1.3894(16) . ?
C7 C8 1.3937(17) . ?
C7 B1 1.6400(17) . ?
C13 C14 1.3892(17) . ?
C13 C18 1.3933(17) . ?
C13 B1 1.6455(17) . ?
C1 C2 1.3894(16) . ?
C1 C6 1.3875(17) . ?
C1 B1 1.6468(17) . ?
C12 C11 1.3857(17) . ?
C2 C3 1.3796(17) . ?
C4 C3 1.3763(18) . ?
C4 C5 1.3773(18) . ?
C8 C9 1.3792(17) . ?
C14 C15 1.3851(17) . ?
C6 C5 1.3852(17) . ?
C9 C10 1.3777(19) . ?
C11 C10 1.3768(18) . ?
C18 C17 1.3773(18) . ?
C15 C16 1.374(2) . ?
C17 C16 1.3779(19) . ?
C19 C20 1.504(2) . ?
C25 C26 1.511(2) . ?
C24 C23 1.493(2) . ?
C22 C21 1.477(15) . ?
C121 C122 1.53(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Na1 N1 68.67(3) . . ?
F1 Na1 N3 139.09(4) . 2_656 ?
O2 Na1 F1 87.78(3) . . ?
O2 Na1 O1 105.90(4) . . ?
O2 Na1 N1 141.53(4) . . ?
O2 Na1 N3 99.10(4) . 2_656 ?
O1 Na1 F1 90.99(3) . . ?
O1 Na1 N1 104.53(4) . . ?
O1 Na1 N3 124.69(4) . 2_656 ?
N3 Na1 N1 82.13(4) 2_656 . ?
C2 F1 Na1 121.30(6) . . ?
C25 O2 Na1 124.94(8) . . ?
C23 O2 Na1 122.18(8) . . ?
C23 O2 C25 112.63(10) . . ?
C19 O1 Na1 125.52(8) . . ?
C19 O1 C21 114.00(13) . . ?
C21 O1 Na1 115.19(14) . . ?
C121 O1 Na1 123.90(16) . . ?
C121 O1 C19 110.20(17) . . ?
N3 N2 N1 176.81(11) . . ?
N2 N1 Na1 111.30(7) . . ?
N2 N1 B1 117.92(9) . . ?
B1 N1 Na1 129.62(7) . . ?
N2 N3 Na1 160.73(9) . 2_656 ?
C12 C7 C8 113.54(11) . . ?
C12 C7 B1 126.12(10) . . ?
C8 C7 B1 120.28(10) . . ?
C14 C13 C18 113.45(11) . . ?
C14 C13 B1 125.12(10) . . ?
C18 C13 B1 121.31(10) . . ?
C2 C1 B1 119.87(10) . . ?
C6 C1 C2 113.37(10) . . ?
C6 C1 B1 126.60(10) . . ?
F10 C12 C7 120.99(10) . . ?
F10 C12 C11 115.09(10) . . ?
C11 C12 C7 123.92(11) . . ?
F1 C2 C1 119.88(10) . . ?
F1 C2 C3 115.23(10) . . ?
C3 C2 C1 124.86(11) . . ?
F3 C4 C3 120.66(11) . . ?
F3 C4 C5 120.45(11) . . ?
C3 C4 C5 118.89(11) . . ?
F2 C3 C2 120.70(11) . . ?
F2 C3 C4 120.13(11) . . ?
C4 C3 C2 119.15(11) . . ?
F6 C8 C7 119.42(10) . . ?
F6 C8 C9 116.26(11) . . ?
C9 C8 C7 124.31(11) . . ?
F11 C14 C13 120.75(10) . . ?
F11 C14 C15 115.24(11) . . ?
C15 C14 C13 124.01(11) . . ?
F5 C6 C1 120.79(10) . . ?
F5 C6 C5 115.31(11) . . ?
C5 C6 C1 123.88(11) . . ?
F7 C9 C8 120.66(11) . . ?
F7 C9 C10 119.76(11) . . ?
C10 C9 C8 119.58(12) . . ?
F9 C11 C12 120.36(11) . . ?
F9 C11 C10 119.84(11) . . ?
C10 C11 C12 119.80(11) . . ?
F8 C10 C9 120.57(12) . . ?
F8 C10 C11 120.61(12) . . ?
C11 C10 C9 118.82(11) . . ?
F15 C18 C13 119.50(10) . . ?
F15 C18 C17 116.23(11) . . ?
C17 C18 C13 124.26(11) . . ?
F4 C5 C4 119.49(11) . . ?
F4 C5 C6 120.64(11) . . ?
C4 C5 C6 119.86(11) . . ?
F12 C15 C14 120.51(12) . . ?
F12 C15 C16 119.90(11) . . ?
C16 C15 C14 119.58(12) . . ?
F14 C17 C18 121.05(12) . . ?
F14 C17 C16 119.44(11) . . ?
C18 C17 C16 119.51(12) . . ?
F13 C16 C15 120.55(12) . . ?
F13 C16 C17 120.46(12) . . ?
C15 C16 C17 118.98(11) . . ?
O1 C19 C20 112.82(12) . . ?
O2 C25 C26 112.49(11) . . ?
N1 B1 C7 107.70(9) . . ?
N1 B1 C13 108.35(9) . . ?
N1 B1 C1 103.97(9) . . ?
C7 B1 C13 114.29(9) . . ?
C7 B1 C1 114.07(9) . . ?
C13 B1 C1 107.84(9) . . ?
O2 C23 C24 109.41(11) . . ?
C22 C21 O1 108.0(6) . . ?
O1 C121 C122 107.3(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
