# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_XA2_U_dibenzyl
_database_code_depnum_ccdc_archive 'CCDC 1848275'
loop_
_audit_author_name
_audit_author_address
'Hilary A Jenkins'
;McMaster University
Canada
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H76 N2 O U, C4 H8 O'
_chemical_formula_sum            'C65 H84 N2 O2 U'
_chemical_formula_weight         1163.37

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5747(8)
_cell_length_b                   12.7230(8)
_cell_length_c                   20.5456(14)
_cell_angle_alpha                80.8830(10)
_cell_angle_beta                 79.2670(10)
_cell_angle_gamma                84.4930(10)
_cell_volume                     2928.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9822
_cell_measurement_theta_min      2.321
_cell_measurement_theta_max      31.598

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    2.814
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50599
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.795
_diffrn_reflns_theta_max         33.218
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             21180
_reflns_number_gt                16628
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21180
_refine_ls_number_parameters     639
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.67781(2) 0.89671(2) 0.32066(2) 0.01497(3) Uani 1 1 d . . . . .
O1 O 0.88205(18) 0.91231(14) 0.25880(10) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.8040(2) 0.74765(17) 0.33726(13) 0.0146(5) Uani 1 1 d . . . . .
C50 C 0.4486(3) 0.7902(2) 0.41083(17) 0.0215(6) Uani 1 1 d . . . . .
H50 H 0.4980 0.7288 0.4229 0.026 Uiso 1 1 calc R U . . .
N1 N 0.7245(2) 1.06305(17) 0.27049(13) 0.0145(5) Uani 1 1 d . . . . .
C24 C 0.7705(3) 0.6650(2) 0.39247(15) 0.0149(6) Uani 1 1 d . . . . .
C4 C 0.9146(3) 0.7327(2) 0.29800(15) 0.0146(5) Uani 1 1 d . . . . .
C12 C 0.9112(3) 1.0047(2) 0.21438(15) 0.0147(6) Uani 1 1 d . . . . .
C49 C 0.4799(3) 0.8919(2) 0.41850(16) 0.0178(6) Uani 1 1 d . . . . .
C5 C 0.8233(3) 1.0871(2) 0.22253(15) 0.0153(6) Uani 1 1 d . . . . .
C10 C 1.0665(3) 0.8212(2) 0.21282(16) 0.0170(6) Uani 1 1 d . . . . .
C8 C 1.0310(3) 1.1128(2) 0.12971(16) 0.0198(6) Uani 1 1 d . . . . .
H8 H 1.1013 1.1220 0.0977 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8436(3) 1.1848(2) 0.18162(16) 0.0187(6) Uani 1 1 d . . . . .
H6 H 0.7862 1.2431 0.1859 0.022 Uiso 1 1 calc R U . . .
C3 C 0.9855(3) 0.6366(2) 0.29796(16) 0.0180(6) Uani 1 1 d . . . . .
H3 H 0.9591 0.5747 0.3272 0.022 Uiso 1 1 calc R U . . .
C39 C 0.5245(3) 1.2655(2) 0.39822(19) 0.0286(8) Uani 1 1 d . . . . .
H39 H 0.4743 1.3035 0.4300 0.034 Uiso 1 1 calc R U . . .
C36 C 0.6630(3) 1.1428(2) 0.30895(16) 0.0162(6) Uani 1 1 d . . . . .
C11 C 0.9598(3) 0.8209(2) 0.25452(15) 0.0143(5) Uani 1 1 d . . . . .
C54 C 0.4076(3) 0.9798(2) 0.39513(17) 0.0231(7) Uani 1 1 d . . . . .
H54 H 0.4278 1.0500 0.3965 0.028 Uiso 1 1 calc R U . . .
C17 C 1.1129(3) 0.4320(2) 0.2970(2) 0.0316(8) Uani 1 1 d . . . . .
H17A H 1.0887 0.4461 0.3432 0.047 Uiso 1 1 calc R U . . .
H17B H 1.0432 0.4204 0.2789 0.047 Uiso 1 1 calc R U . . .
H17C H 1.1675 0.3682 0.2959 0.047 Uiso 1 1 calc R U . . .
C45 C 0.8239(3) 1.1082(3) 0.38218(17) 0.0255(7) Uani 1 1 d . . . . .
H45 H 0.8436 1.0427 0.3600 0.031 Uiso 1 1 calc R U . . .
C13 C 1.0157(3) 1.0131(2) 0.17051(15) 0.0150(5) Uani 1 1 d . . . . .
C61 C 0.7478(3) 0.7947(3) 0.16585(19) 0.0308(8) Uani 1 1 d . . . . .
H61 H 0.7524 0.7285 0.1944 0.037 Uiso 1 1 calc R U . . .
C1 C 1.1339(3) 0.7239(2) 0.21389(17) 0.0195(6) Uani 1 1 d . . . . .
H1 H 1.2087 0.7205 0.1856 0.023 Uiso 1 1 calc R U . . .
C41 C 0.5600(3) 1.1995(2) 0.29198(17) 0.0204(6) Uani 1 1 d . . . . .
C26 C 0.6685(3) 0.5058(2) 0.43992(18) 0.0250(7) Uani 1 1 d . . . . .
H26 H 0.6241 0.4493 0.4351 0.030 Uiso 1 1 calc R U . . .
C42 C 0.5271(3) 1.2015(2) 0.22418(18) 0.0245(7) Uani 1 1 d . . . . .
H42 H 0.5880 1.1553 0.1985 0.029 Uiso 1 1 calc R U . . .
C9 C 1.1122(3) 0.9224(2) 0.16793(16) 0.0185(6) Uani 1 1 d . . . . .
C40 C 0.4914(3) 1.2594(2) 0.33890(19) 0.0262(8) Uani 1 1 d . . . . .
H40 H 0.4202 1.2967 0.3289 0.031 Uiso 1 1 calc R U . . .
C55 C 0.5632(3) 0.8488(3) 0.24206(18) 0.0251(7) Uani 1 1 d . . . . .
C51 C 0.3483(3) 0.7780(3) 0.38630(17) 0.0242(7) Uani 1 1 d . . . . .
H51 H 0.3284 0.7084 0.3833 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9465(3) 1.1980(2) 0.13476(16) 0.0186(6) Uani 1 1 d . . . . .
C28 C 0.7589(3) 0.5949(3) 0.50933(17) 0.0253(7) Uani 1 1 d . . . . .
H28 H 0.7768 0.5987 0.5521 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6306(3) 1.2168(2) 0.41275(17) 0.0267(8) Uani 1 1 d . . . . .
H38 H 0.6547 1.2252 0.4532 0.032 Uiso 1 1 calc R U . . .
C48 C 0.5905(3) 0.9061(2) 0.43856(17) 0.0207(6) Uani 1 1 d . . . . .
C2 C 1.0947(3) 0.6314(2) 0.25526(17) 0.0186(6) Uani 1 1 d . . . . .
C37 C 0.7027(3) 1.1552(2) 0.36842(16) 0.0195(6) Uani 1 1 d . . . . .
C16 C 1.1739(3) 0.5274(2) 0.25460(19) 0.0239(7) Uani 1 1 d . . . . .
C25 C 0.7071(3) 0.5793(2) 0.38400(17) 0.0186(6) Uani 1 1 d . . . . .
C43 C 0.4071(3) 1.1590(3) 0.2268(2) 0.0364(9) Uani 1 1 d . . . . .
H43A H 0.3916 1.1627 0.1811 0.055 Uiso 1 1 calc R U . . .
H43B H 0.4070 1.0847 0.2486 0.055 Uiso 1 1 calc R U . . .
H43C H 0.3456 1.2023 0.2522 0.055 Uiso 1 1 calc R U . . .
C52 C 0.2769(3) 0.8648(3) 0.36619(18) 0.0279(7) Uani 1 1 d . . . . .
H52 H 0.2075 0.8559 0.3498 0.033 Uiso 1 1 calc R U . . .
C47 C 0.8308(4) 1.0760(3) 0.4557(2) 0.0351(9) Uani 1 1 d . . . . .
H47A H 0.9108 1.0468 0.4603 0.053 Uiso 1 1 calc R U . . .
H47B H 0.8112 1.1386 0.4790 0.053 Uiso 1 1 calc R U . . .
H47C H 0.7748 1.0217 0.4754 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7993(3) 0.6713(2) 0.45556(16) 0.0196(6) Uani 1 1 d . . . . .
C15 C 1.1530(3) 0.9004(3) 0.09600(17) 0.0267(7) Uani 1 1 d . . . . .
H15A H 1.2148 0.8421 0.0950 0.040 Uiso 1 1 calc R U . . .
H15B H 1.0861 0.8802 0.0787 0.040 Uiso 1 1 calc R U . . .
H15C H 1.1842 0.9648 0.0681 0.040 Uiso 1 1 calc R U . . .
C56 C 0.6518(3) 0.8685(3) 0.18021(17) 0.0237(7) Uani 1 1 d . . . . .
C20 C 0.9616(3) 1.3042(2) 0.08718(17) 0.0238(7) Uani 1 1 d . . . . .
C18 C 1.2829(3) 0.5428(3) 0.2834(2) 0.0356(9) Uani 1 1 d . . . . .
H18A H 1.2585 0.5588 0.3293 0.053 Uiso 1 1 calc R U . . .
H18B H 1.3349 0.4773 0.2836 0.053 Uiso 1 1 calc R U . . .
H18C H 1.3250 0.6021 0.2557 0.053 Uiso 1 1 calc R U . . .
C21 C 0.8930(5) 1.3031(3) 0.0310(2) 0.0439(11) Uani 1 1 d . . . . .
H21A H 0.9230 1.2424 0.0072 0.066 Uiso 1 1 calc R U . . .
H21B H 0.8093 1.2967 0.0498 0.066 Uiso 1 1 calc R U . . .
H21C H 0.9026 1.3696 -0.0003 0.066 Uiso 1 1 calc R U . . .
C23 C 1.0911(4) 1.3194(3) 0.0563(2) 0.0415(11) Uani 1 1 d . . . . .
H23A H 1.1366 1.3202 0.0919 0.062 Uiso 1 1 calc R U . . .
H23B H 1.1226 1.2605 0.0312 0.062 Uiso 1 1 calc R U . . .
H23C H 1.0969 1.3871 0.0260 0.062 Uiso 1 1 calc R U . . .
C22 C 0.9143(4) 1.3993(2) 0.1240(2) 0.0341(9) Uani 1 1 d . . . . .
H22A H 0.9582 1.4004 0.1602 0.051 Uiso 1 1 calc R U . . .
H22B H 0.9239 1.4657 0.0925 0.051 Uiso 1 1 calc R U . . .
H22C H 0.8306 1.3928 0.1426 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6833(3) 0.5638(2) 0.31651(17) 0.0227(7) Uani 1 1 d . . . . .
H33 H 0.7115 0.6265 0.2834 0.027 Uiso 1 1 calc R U . . .
C30 C 0.8761(3) 0.7550(3) 0.46574(18) 0.0268(7) Uani 1 1 d . . . . .
H30 H 0.8699 0.8173 0.4299 0.032 Uiso 1 1 calc R U . . .
C60 C 0.8362(3) 0.8164(3) 0.11082(19) 0.0341(8) Uani 1 1 d . . . . .
H60 H 0.8999 0.7647 0.1022 0.041 Uiso 1 1 calc R U . . .
C53 C 0.3080(3) 0.9661(3) 0.37029(19) 0.0290(8) Uani 1 1 d . . . . .
H53 H 0.2600 1.0269 0.3558 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6932(3) 0.5134(3) 0.50196(19) 0.0300(8) Uani 1 1 d . . . . .
H27 H 0.6654 0.4630 0.5396 0.036 Uiso 1 1 calc R U . . .
C14 C 1.2176(3) 0.9562(3) 0.19407(19) 0.0289(8) Uani 1 1 d . . . . .
H14A H 1.2803 0.8988 0.1927 0.043 Uiso 1 1 calc R U . . .
H14B H 1.2472 1.0209 0.1658 0.043 Uiso 1 1 calc R U . . .
H14C H 1.1921 0.9705 0.2403 0.043 Uiso 1 1 calc R U . . .
C31 C 0.8398(4) 0.7950(3) 0.53323(19) 0.0318(8) Uani 1 1 d . . . . .
H31A H 0.8928 0.8488 0.5366 0.048 Uiso 1 1 calc R U . . .
H31B H 0.7587 0.8268 0.5372 0.048 Uiso 1 1 calc R U . . .
H31C H 0.8446 0.7351 0.5693 0.048 Uiso 1 1 calc R U . . .
C46 C 0.9184(3) 1.1873(3) 0.3505(2) 0.0358(9) Uani 1 1 d . . . . .
H46A H 0.9143 1.2084 0.3029 0.054 Uiso 1 1 calc R U . . .
H46B H 0.9043 1.2506 0.3732 0.054 Uiso 1 1 calc R U . . .
H46C H 0.9966 1.1532 0.3550 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5536(3) 0.5576(3) 0.3159(2) 0.0298(8) Uani 1 1 d . . . . .
H34A H 0.5430 0.5475 0.2711 0.045 Uiso 1 1 calc R U . . .
H34B H 0.5235 0.4973 0.3485 0.045 Uiso 1 1 calc R U . . .
H34C H 0.5102 0.6239 0.3276 0.045 Uiso 1 1 calc R U . . .
C44 C 0.5301(3) 1.3155(3) 0.1855(2) 0.0317(8) Uani 1 1 d . . . . .
H44A H 0.5086 1.3158 0.1415 0.048 Uiso 1 1 calc R U . . .
H44B H 0.4739 1.3634 0.2107 0.048 Uiso 1 1 calc R U . . .
H44C H 0.6096 1.3399 0.1796 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7518(3) 0.4622(3) 0.2930(2) 0.0314(8) Uani 1 1 d . . . . .
H35A H 0.7348 0.4541 0.2492 0.047 Uiso 1 1 calc R U . . .
H35B H 0.8366 0.4684 0.2896 0.047 Uiso 1 1 calc R U . . .
H35C H 0.7275 0.3998 0.3255 0.047 Uiso 1 1 calc R U . . .
C57 C 0.6505(4) 0.9639(3) 0.13614(18) 0.0297(8) Uani 1 1 d . . . . .
H57 H 0.5867 1.0159 0.1435 0.036 Uiso 1 1 calc R U . . .
C58 C 0.7399(4) 0.9843(3) 0.08198(19) 0.0370(9) Uani 1 1 d . . . . .
H58 H 0.7367 1.0504 0.0532 0.044 Uiso 1 1 calc R U . . .
C19 C 1.2101(3) 0.5023(3) 0.1830(2) 0.0331(8) Uani 1 1 d . . . . .
H19A H 1.2496 0.5625 0.1547 0.050 Uiso 1 1 calc R U . . .
H19B H 1.2640 0.4381 0.1827 0.050 Uiso 1 1 calc R U . . .
H19C H 1.1398 0.4903 0.1657 0.050 Uiso 1 1 calc R U . . .
C59 C 0.8331(4) 0.9114(3) 0.0688(2) 0.0351(9) Uani 1 1 d . . . . .
H59 H 0.8941 0.9262 0.0314 0.042 Uiso 1 1 calc R U . . .
C32 C 1.0053(4) 0.7115(4) 0.4582(2) 0.0507(13) Uani 1 1 d . . . . .
H32A H 1.0542 0.7663 0.4649 0.076 Uiso 1 1 calc R U . . .
H32B H 1.0130 0.6483 0.4917 0.076 Uiso 1 1 calc R U . . .
H32C H 1.0314 0.6919 0.4133 0.076 Uiso 1 1 calc R U . . .
O2 O 0.5529(6) 0.7471(5) 0.0304(3) 0.100(2) Uiso 0.729(3) 1 d D . P A 1
C62 C 0.4825(6) 0.7094(5) 0.0958(4) 0.0600(18) Uiso 0.729(3) 1 d D . P A 1
H62A H 0.4013 0.6970 0.0916 0.072 Uiso 0.729(3) 1 calc R U P A 1
H62B H 0.4792 0.7608 0.1277 0.072 Uiso 0.729(3) 1 calc R U P A 1
C63 C 0.5496(7) 0.6069(5) 0.1173(4) 0.064(2) Uiso 0.729(3) 1 d D . P A 1
H63A H 0.5971 0.6176 0.1507 0.076 Uiso 0.729(3) 1 calc R U P A 1
H63B H 0.4940 0.5516 0.1380 0.076 Uiso 0.729(3) 1 calc R U P A 1
C64 C 0.6279(9) 0.5720(8) 0.0575(4) 0.103(3) Uiso 0.729(3) 1 d D . P A 1
H64A H 0.6164 0.4974 0.0534 0.123 Uiso 0.729(3) 1 calc R U P A 1
H64B H 0.7118 0.5784 0.0592 0.123 Uiso 0.729(3) 1 calc R U P A 1
C65 C 0.5890(7) 0.6479(5) 0.0013(4) 0.0583(18) Uiso 0.729(3) 1 d D . P A 1
H65A H 0.6543 0.6591 -0.0372 0.070 Uiso 0.729(3) 1 calc R U P A 1
H65B H 0.5221 0.6214 -0.0137 0.070 Uiso 0.729(3) 1 calc R U P A 1
O2A O 0.4822(11) 0.8358(12) -0.0131(7) 0.100(2) Uiso 0.271(3) 1 d D . P A 2
C62A C 0.4934(12) 0.8248(14) 0.0579(6) 0.0600(18) Uiso 0.271(3) 1 d D . P A 2
H62C H 0.4400 0.7726 0.0858 0.072 Uiso 0.271(3) 1 calc R U P A 2
H62D H 0.4769 0.8941 0.0750 0.072 Uiso 0.271(3) 1 calc R U P A 2
C63A C 0.6202(14) 0.7853(17) 0.0558(8) 0.100(2) Uiso 0.271(3) 1 d D . P A 2
H63C H 0.6549 0.8192 0.0872 0.120 Uiso 0.271(3) 1 calc R U P A 2
H63D H 0.6262 0.7071 0.0695 0.120 Uiso 0.271(3) 1 calc R U P A 2
C64A C 0.6848(12) 0.8126(17) -0.0136(9) 0.103(3) Uiso 0.271(3) 1 d D . P A 2
H64C H 0.7118 0.7476 -0.0345 0.123 Uiso 0.271(3) 1 calc R U P A 2
H64D H 0.7537 0.8535 -0.0144 0.123 Uiso 0.271(3) 1 calc R U P A 2
C65A C 0.5943(14) 0.8789(14) -0.0479(7) 0.083(7) Uiso 0.271(3) 1 d D . P A 2
H65C H 0.5952 0.9551 -0.0433 0.099 Uiso 0.271(3) 1 calc R U P A 2
H65D H 0.6078 0.8717 -0.0960 0.099 Uiso 0.271(3) 1 calc R U P A 2
H55A H 0.547(3) 0.769(3) 0.2555(19) 0.030(10) Uiso 1 1 d . . . . .
H55B H 0.500(3) 0.894(3) 0.2373(19) 0.023(10) Uiso 1 1 d . . . . .
H48A H 0.625(3) 0.851(3) 0.4609(18) 0.018(9) Uiso 1 1 d . . . . .
H48B H 0.589(3) 0.979(3) 0.456(2) 0.032(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N1 2.270(2) . ?
U1 N2 2.301(2) . ?
U1 C55 2.451(4) . ?
U1 C48 2.462(3) . ?
U1 O1 2.477(2) . ?
U1 C49 2.751(3) . ?
U1 C56 3.036(3) . ?
U1 C50 3.220(3) . ?
U1 C54 3.367(3) . ?
U1 C61 3.550(4) . ?
U1 C57 3.817(4) . ?
O1 C12 1.396(3) . ?
O1 C11 1.405(3) . ?
N2 C4 1.393(4) . ?
N2 C24 1.442(4) . ?
C50 C51 1.380(5) . ?
C50 C49 1.417(4) . ?
C50 H50 0.9500 . ?
N1 C5 1.387(4) . ?
N1 C36 1.437(4) . ?
C24 C29 1.413(4) . ?
C24 C25 1.421(4) . ?
C4 C11 1.397(4) . ?
C4 C3 1.405(4) . ?
C12 C13 1.370(4) . ?
C12 C5 1.397(4) . ?
C49 C54 1.407(4) . ?
C49 C48 1.451(5) . ?
C5 C6 1.399(4) . ?
C10 C11 1.366(4) . ?
C10 C1 1.398(4) . ?
C10 C9 1.537(4) . ?
C8 C7 1.392(4) . ?
C8 C13 1.412(4) . ?
C8 H8 0.9500 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C3 C2 1.400(4) . ?
C3 H3 0.9500 . ?
C39 C40 1.359(5) . ?
C39 C38 1.383(5) . ?
C39 H39 0.9500 . ?
C36 C41 1.405(4) . ?
C36 C37 1.419(5) . ?
C54 C53 1.381(5) . ?
C54 H54 0.9500 . ?
C17 C16 1.527(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C45 C47 1.516(5) . ?
C45 C37 1.530(5) . ?
C45 C46 1.540(5) . ?
C45 H45 1.0000 . ?
C13 C9 1.526(4) . ?
C61 C60 1.388(5) . ?
C61 C56 1.404(5) . ?
C61 H61 0.9500 . ?
C1 C2 1.398(4) . ?
C1 H1 0.9500 . ?
C41 C40 1.405(4) . ?
C41 C42 1.507(5) . ?
C26 C27 1.377(5) . ?
C26 C25 1.394(4) . ?
C26 H26 0.9500 . ?
C42 C43 1.528(5) . ?
C42 C44 1.540(4) . ?
C42 H42 1.0000 . ?
C9 C15 1.527(5) . ?
C9 C14 1.543(5) . ?
C40 H40 0.9500 . ?
C55 C56 1.481(5) . ?
C55 H55A 1.03(4) . ?
C55 H55B 0.89(4) . ?
C51 C52 1.372(5) . ?
C51 H51 0.9500 . ?
C7 C20 1.541(4) . ?
C28 C27 1.385(5) . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C38 C37 1.399(4) . ?
C38 H38 0.9500 . ?
C48 H48A 0.88(3) . ?
C48 H48B 1.05(4) . ?
C2 C16 1.535(4) . ?
C16 C19 1.527(5) . ?
C16 C18 1.530(5) . ?
C25 C33 1.509(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C52 C53 1.391(5) . ?
C52 H52 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C29 C30 1.513(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C56 C57 1.395(5) . ?
C20 C21 1.521(6) . ?
C20 C22 1.531(5) . ?
C20 C23 1.532(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 C34 1.514(5) . ?
C33 C35 1.546(5) . ?
C33 H33 1.0000 . ?
C30 C31 1.524(5) . ?
C30 C32 1.533(6) . ?
C30 H30 1.0000 . ?
C60 C59 1.371(5) . ?
C60 H60 0.9500 . ?
C53 H53 0.9500 . ?
C27 H27 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C57 C58 1.382(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.370(6) . ?
C58 H58 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C59 H59 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O2 C62 1.472(8) . ?
O2 C65 1.472(8) . ?
C62 C63 1.499(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.486(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.492(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O2A C65A 1.470(8) . ?
O2A C62A 1.470(8) . ?
C62A C63A 1.500(8) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.486(10) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A C65A 1.492(10) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C65A H65C 0.9900 . ?
C65A H65D 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
N1 U1 N2 127.76(9) . . ?
N1 U1 C55 100.29(10) . . ?
N2 U1 C55 102.78(11) . . ?
N1 U1 C48 108.35(9) . . ?
N2 U1 C48 98.15(10) . . ?
C55 U1 C48 121.56(11) . . ?
N1 U1 O1 64.09(7) . . ?
N2 U1 O1 64.67(7) . . ?
C55 U1 O1 106.21(10) . . ?
C48 U1 O1 132.00(9) . . ?
N1 U1 C49 114.41(8) . . ?
N2 U1 C49 111.73(9) . . ?
C55 U1 C49 90.12(11) . . ?
C48 U1 C49 31.70(10) . . ?
O1 U1 C49 163.66(9) . . ?
N1 U1 C56 83.07(9) . . ?
N2 U1 C56 95.72(9) . . ?
C55 U1 C56 28.87(10) . . ?
C48 U1 C56 150.12(10) . . ?
O1 U1 C56 77.88(8) . . ?
C49 U1 C56 118.43(10) . . ?
N1 U1 C50 136.26(8) . . ?
N2 U1 C50 95.22(8) . . ?
C55 U1 C50 73.88(10) . . ?
C48 U1 C50 50.16(9) . . ?
O1 U1 C50 159.65(7) . . ?
C49 U1 C50 25.96(8) . . ?
C56 U1 C50 102.36(9) . . ?
N1 U1 C54 93.86(8) . . ?
N2 U1 C54 135.44(8) . . ?
C55 U1 C54 81.45(11) . . ?
C48 U1 C54 47.57(10) . . ?
O1 U1 C54 157.40(7) . . ?
C49 U1 C54 24.00(8) . . ?
C56 U1 C54 105.60(9) . . ?
C50 U1 C54 42.60(8) . . ?
N1 U1 C61 91.87(9) . . ?
N2 U1 C61 73.63(9) . . ?
C55 U1 C61 45.00(11) . . ?
C48 U1 C61 158.60(9) . . ?
O1 U1 C61 63.01(8) . . ?
C49 U1 C61 132.63(9) . . ?
C56 U1 C61 22.95(9) . . ?
C50 U1 C61 109.97(8) . . ?
C54 U1 C61 126.24(9) . . ?
N1 U1 C57 64.03(8) . . ?
N2 U1 C57 110.42(8) . . ?
C55 U1 C57 40.54(10) . . ?
C48 U1 C57 148.59(10) . . ?
O1 U1 C57 74.40(8) . . ?
C49 U1 C57 120.48(9) . . ?
C56 U1 C57 19.54(8) . . ?
C50 U1 C57 112.43(9) . . ?
C54 U1 C57 101.24(8) . . ?
C61 U1 C57 37.43(8) . . ?
C12 O1 C11 118.2(2) . . ?
C12 O1 U1 119.76(17) . . ?
C11 O1 U1 120.03(15) . . ?
C4 N2 C24 116.7(2) . . ?
C4 N2 U1 123.94(18) . . ?
C24 N2 U1 119.29(18) . . ?
C51 C50 C49 121.6(3) . . ?
C51 C50 U1 123.6(2) . . ?
C49 C50 U1 58.18(16) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
U1 C50 H50 88.5 . . ?
C5 N1 C36 120.5(2) . . ?
C5 N1 U1 125.55(18) . . ?
C36 N1 U1 111.04(17) . . ?
C29 C24 C25 120.3(3) . . ?
C29 C24 N2 119.2(2) . . ?
C25 C24 N2 120.5(3) . . ?
N2 C4 C11 117.4(2) . . ?
N2 C4 C3 126.0(3) . . ?
C11 C4 C3 116.6(3) . . ?
C13 C12 O1 123.3(3) . . ?
C13 C12 C5 125.0(3) . . ?
O1 C12 C5 111.6(2) . . ?
C54 C49 C50 116.1(3) . . ?
C54 C49 C48 121.4(3) . . ?
C50 C49 C48 121.7(3) . . ?
C54 C49 U1 103.4(2) . . ?
C50 C49 U1 95.86(19) . . ?
C48 C49 U1 63.10(17) . . ?
N1 C5 C12 116.2(2) . . ?
N1 C5 C6 126.9(3) . . ?
C12 C5 C6 116.9(3) . . ?
C11 C10 C1 116.2(3) . . ?
C11 C10 C9 122.5(3) . . ?
C1 C10 C9 121.3(3) . . ?
C7 C8 C13 122.2(3) . . ?
C7 C8 H8 118.9 . . ?
C13 C8 H8 118.9 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C36 C37 120.6(3) . . ?
C41 C36 N1 121.1(3) . . ?
C37 C36 N1 118.0(3) . . ?
C10 C11 C4 125.5(3) . . ?
C10 C11 O1 122.8(2) . . ?
C4 C11 O1 111.7(2) . . ?
C53 C54 C49 121.3(3) . . ?
C53 C54 U1 121.3(2) . . ?
C49 C54 U1 52.64(16) . . ?
C53 C54 H54 119.3 . . ?
C49 C54 H54 119.3 . . ?
U1 C54 H54 95.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C47 C45 C37 114.5(3) . . ?
C47 C45 C46 109.1(3) . . ?
C37 C45 C46 110.2(3) . . ?
C47 C45 H45 107.6 . . ?
C37 C45 H45 107.6 . . ?
C46 C45 H45 107.6 . . ?
C12 C13 C8 115.8(3) . . ?
C12 C13 C9 122.3(2) . . ?
C8 C13 C9 121.9(3) . . ?
C60 C61 C56 121.4(3) . . ?
C60 C61 U1 131.7(3) . . ?
C56 C61 U1 57.50(19) . . ?
C60 C61 H61 119.3 . . ?
C56 C61 H61 119.3 . . ?
U1 C61 H61 82.5 . . ?
C10 C1 C2 122.1(3) . . ?
C10 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C40 C41 C36 117.9(3) . . ?
C40 C41 C42 120.6(3) . . ?
C36 C41 C42 121.4(3) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C41 C42 C43 113.9(3) . . ?
C41 C42 C44 110.3(3) . . ?
C43 C42 C44 109.4(3) . . ?
C41 C42 H42 107.7 . . ?
C43 C42 H42 107.7 . . ?
C44 C42 H42 107.7 . . ?
C13 C9 C15 110.3(3) . . ?
C13 C9 C10 110.1(2) . . ?
C15 C9 C10 110.2(2) . . ?
C13 C9 C14 108.5(2) . . ?
C15 C9 C14 108.9(3) . . ?
C10 C9 C14 108.9(3) . . ?
C39 C40 C41 121.5(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C56 C55 U1 98.1(2) . . ?
C56 C55 H55A 113(2) . . ?
U1 C55 H55A 108(2) . . ?
C56 C55 H55B 108(2) . . ?
U1 C55 H55B 113(2) . . ?
H55A C55 H55B 116(3) . . ?
C52 C51 C50 121.0(3) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 C20 119.4(3) . . ?
C8 C7 C20 121.4(3) . . ?
C27 C28 C29 121.7(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C49 C48 U1 85.20(19) . . ?
C49 C48 H48A 118(2) . . ?
U1 C48 H48A 104(2) . . ?
C49 C48 H48B 112(2) . . ?
U1 C48 H48B 117(2) . . ?
H48A C48 H48B 116(3) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 C16 119.4(3) . . ?
C3 C2 C16 121.5(3) . . ?
C38 C37 C36 118.2(3) . . ?
C38 C37 C45 120.5(3) . . ?
C36 C37 C45 121.2(3) . . ?
C19 C16 C17 107.8(3) . . ?
C19 C16 C18 110.3(3) . . ?
C17 C16 C18 108.3(3) . . ?
C19 C16 C2 110.0(3) . . ?
C17 C16 C2 112.6(3) . . ?
C18 C16 C2 107.9(3) . . ?
C26 C25 C24 118.5(3) . . ?
C26 C25 C33 119.2(3) . . ?
C24 C25 C33 122.3(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C51 C52 C53 118.7(3) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C28 C29 C24 118.3(3) . . ?
C28 C29 C30 119.3(3) . . ?
C24 C29 C30 122.3(3) . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C57 C56 C61 116.3(3) . . ?
C57 C56 C55 122.5(3) . . ?
C61 C56 C55 121.0(3) . . ?
C57 C56 U1 113.7(2) . . ?
C61 C56 U1 99.6(2) . . ?
C55 C56 U1 53.06(17) . . ?
C21 C20 C22 109.1(3) . . ?
C21 C20 C23 108.5(3) . . ?
C22 C20 C23 108.0(3) . . ?
C21 C20 C7 108.1(3) . . ?
C22 C20 C7 111.1(3) . . ?
C23 C20 C7 111.9(3) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C33 C34 112.7(3) . . ?
C25 C33 C35 111.2(3) . . ?
C34 C33 C35 109.0(3) . . ?
C25 C33 H33 107.9 . . ?
C34 C33 H33 107.9 . . ?
C35 C33 H33 107.9 . . ?
C29 C30 C31 113.6(3) . . ?
C29 C30 C32 110.2(3) . . ?
C31 C30 C32 109.1(3) . . ?
C29 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C59 C60 C61 121.0(4) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C54 C53 C52 121.1(3) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C58 C57 C56 121.4(4) . . ?
C58 C57 U1 127.6(3) . . ?
C56 C57 U1 46.73(18) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
U1 C57 H57 94.4 . . ?
C59 C58 C57 121.5(3) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C58 C59 C60 118.4(4) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C62 O2 C65 103.0(6) . . ?
O2 C62 C63 102.2(6) . . ?
O2 C62 H62A 111.3 . . ?
C63 C62 H62A 111.3 . . ?
O2 C62 H62B 111.3 . . ?
C63 C62 H62B 111.3 . . ?
H62A C62 H62B 109.2 . . ?
C64 C63 C62 108.7(6) . . ?
C64 C63 H63A 109.9 . . ?
C62 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
C62 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
C63 C64 C65 102.6(7) . . ?
C63 C64 H64A 111.2 . . ?
C65 C64 H64A 111.2 . . ?
C63 C64 H64B 111.2 . . ?
C65 C64 H64B 111.2 . . ?
H64A C64 H64B 109.2 . . ?
O2 C65 C64 103.8(6) . . ?
O2 C65 H65A 111.0 . . ?
C64 C65 H65A 111.0 . . ?
O2 C65 H65B 111.0 . . ?
C64 C65 H65B 111.0 . . ?
H65A C65 H65B 109.0 . . ?
C65A O2A C62A 102.9(6) . . ?
O2A C62A C63A 102.0(6) . . ?
O2A C62A H62C 111.4 . . ?
C63A C62A H62C 111.4 . . ?
O2A C62A H62D 111.4 . . ?
C63A C62A H62D 111.4 . . ?
H62C C62A H62D 109.2 . . ?
C64A C63A C62A 108.6(7) . . ?
C64A C63A H63C 110.0 . . ?
C62A C63A H63C 110.0 . . ?
C64A C63A H63D 110.0 . . ?
C62A C63A H63D 110.0 . . ?
H63C C63A H63D 108.4 . . ?
C63A C64A C65A 102.8(7) . . ?
C63A C64A H64C 111.2 . . ?
C65A C64A H64C 111.2 . . ?
C63A C64A H64D 111.2 . . ?
C65A C64A H64D 111.2 . . ?
H64C C64A H64D 109.1 . . ?
O2A C65A C64A 104.0(7) . . ?
O2A C65A H65C 111.0 . . ?
C64A C65A H65C 111.0 . . ?
O2A C65A H65D 111.0 . . ?
C64A C65A H65D 111.0 . . ?
H65C C65A H65D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N2 C24 C29 89.5(3) . . . . ?
U1 N2 C24 C29 -88.6(3) . . . . ?
C4 N2 C24 C25 -91.8(3) . . . . ?
U1 N2 C24 C25 90.1(3) . . . . ?
C24 N2 C4 C11 -165.8(3) . . . . ?
U1 N2 C4 C11 12.3(4) . . . . ?
C24 N2 C4 C3 14.2(4) . . . . ?
U1 N2 C4 C3 -167.7(2) . . . . ?
C11 O1 C12 C13 -5.3(4) . . . . ?
U1 O1 C12 C13 -169.1(2) . . . . ?
C11 O1 C12 C5 177.2(2) . . . . ?
U1 O1 C12 C5 13.4(3) . . . . ?
C51 C50 C49 C54 -4.5(5) . . . . ?
U1 C50 C49 C54 108.0(3) . . . . ?
C51 C50 C49 C48 -174.4(3) . . . . ?
U1 C50 C49 C48 -61.9(3) . . . . ?
C51 C50 C49 U1 -112.5(3) . . . . ?
C36 N1 C5 C12 145.9(3) . . . . ?
U1 N1 C5 C12 -13.0(4) . . . . ?
C36 N1 C5 C6 -34.2(5) . . . . ?
U1 N1 C5 C6 166.8(2) . . . . ?
C13 C12 C5 N1 -178.9(3) . . . . ?
O1 C12 C5 N1 -1.5(4) . . . . ?
C13 C12 C5 C6 1.2(5) . . . . ?
O1 C12 C5 C6 178.7(3) . . . . ?
N1 C5 C6 C7 -179.2(3) . . . . ?
C12 C5 C6 C7 0.6(4) . . . . ?
N2 C4 C3 C2 179.0(3) . . . . ?
C11 C4 C3 C2 -1.0(4) . . . . ?
C5 N1 C36 C41 99.1(3) . . . . ?
U1 N1 C36 C41 -99.1(3) . . . . ?
C5 N1 C36 C37 -87.0(3) . . . . ?
U1 N1 C36 C37 74.8(3) . . . . ?
C1 C10 C11 C4 1.0(5) . . . . ?
C9 C10 C11 C4 -178.0(3) . . . . ?
C1 C10 C11 O1 -179.7(3) . . . . ?
C9 C10 C11 O1 1.4(5) . . . . ?
N2 C4 C11 C10 179.5(3) . . . . ?
C3 C4 C11 C10 -0.5(5) . . . . ?
N2 C4 C11 O1 0.2(4) . . . . ?
C3 C4 C11 O1 -179.8(3) . . . . ?
C12 O1 C11 C10 5.6(4) . . . . ?
U1 O1 C11 C10 169.4(2) . . . . ?
C12 O1 C11 C4 -175.0(2) . . . . ?
U1 O1 C11 C4 -11.2(3) . . . . ?
C50 C49 C54 C53 4.0(5) . . . . ?
C48 C49 C54 C53 174.0(3) . . . . ?
U1 C49 C54 C53 107.5(3) . . . . ?
C50 C49 C54 U1 -103.5(3) . . . . ?
C48 C49 C54 U1 66.4(3) . . . . ?
O1 C12 C13 C8 -179.4(3) . . . . ?
C5 C12 C13 C8 -2.2(5) . . . . ?
O1 C12 C13 C9 -2.1(5) . . . . ?
C5 C12 C13 C9 175.1(3) . . . . ?
C7 C8 C13 C12 1.5(5) . . . . ?
C7 C8 C13 C9 -175.9(3) . . . . ?
C11 C10 C1 C2 -0.1(5) . . . . ?
C9 C10 C1 C2 178.9(3) . . . . ?
C37 C36 C41 C40 -6.7(4) . . . . ?
N1 C36 C41 C40 167.1(3) . . . . ?
C37 C36 C41 C42 169.8(3) . . . . ?
N1 C36 C41 C42 -16.4(4) . . . . ?
C40 C41 C42 C43 -62.1(4) . . . . ?
C36 C41 C42 C43 121.5(3) . . . . ?
C40 C41 C42 C44 61.4(4) . . . . ?
C36 C41 C42 C44 -115.0(3) . . . . ?
C12 C13 C9 C15 129.8(3) . . . . ?
C8 C13 C9 C15 -53.0(4) . . . . ?
C12 C13 C9 C10 8.0(4) . . . . ?
C8 C13 C9 C10 -174.8(3) . . . . ?
C12 C13 C9 C14 -111.0(3) . . . . ?
C8 C13 C9 C14 66.2(4) . . . . ?
C11 C10 C9 C13 -7.7(4) . . . . ?
C1 C10 C9 C13 173.4(3) . . . . ?
C11 C10 C9 C15 -129.5(3) . . . . ?
C1 C10 C9 C15 51.6(4) . . . . ?
C11 C10 C9 C14 111.1(3) . . . . ?
C1 C10 C9 C14 -67.8(4) . . . . ?
C38 C39 C40 C41 3.4(5) . . . . ?
C36 C41 C40 C39 1.8(4) . . . . ?
C42 C41 C40 C39 -174.7(3) . . . . ?
C49 C50 C51 C52 2.3(5) . . . . ?
U1 C50 C51 C52 -68.2(4) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C5 C6 C7 C20 175.6(3) . . . . ?
C13 C8 C7 C6 0.2(5) . . . . ?
C13 C8 C7 C20 -176.6(3) . . . . ?
C40 C39 C38 C37 -3.7(5) . . . . ?
C54 C49 C48 U1 -89.7(3) . . . . ?
C50 C49 C48 U1 79.7(3) . . . . ?
C10 C1 C2 C3 -1.2(5) . . . . ?
C10 C1 C2 C16 -179.2(3) . . . . ?
C4 C3 C2 C1 1.8(5) . . . . ?
C4 C3 C2 C16 179.7(3) . . . . ?
C39 C38 C37 C36 -1.1(4) . . . . ?
C39 C38 C37 C45 175.6(3) . . . . ?
C41 C36 C37 C38 6.3(4) . . . . ?
N1 C36 C37 C38 -167.6(2) . . . . ?
C41 C36 C37 C45 -170.3(3) . . . . ?
N1 C36 C37 C45 15.8(4) . . . . ?
C47 C45 C37 C38 33.9(4) . . . . ?
C46 C45 C37 C38 -89.6(4) . . . . ?
C47 C45 C37 C36 -149.6(3) . . . . ?
C46 C45 C37 C36 86.9(3) . . . . ?
C1 C2 C16 C19 -53.8(4) . . . . ?
C3 C2 C16 C19 128.3(3) . . . . ?
C1 C2 C16 C17 -174.0(3) . . . . ?
C3 C2 C16 C17 8.1(5) . . . . ?
C1 C2 C16 C18 66.5(4) . . . . ?
C3 C2 C16 C18 -111.4(4) . . . . ?
C27 C26 C25 C24 -1.7(5) . . . . ?
C27 C26 C25 C33 176.6(3) . . . . ?
C29 C24 C25 C26 3.7(4) . . . . ?
N2 C24 C25 C26 -175.0(3) . . . . ?
C29 C24 C25 C33 -174.6(3) . . . . ?
N2 C24 C25 C33 6.7(4) . . . . ?
C50 C51 C52 C53 0.7(5) . . . . ?
C27 C28 C29 C24 0.8(5) . . . . ?
C27 C28 C29 C30 -176.8(3) . . . . ?
C25 C24 C29 C28 -3.2(5) . . . . ?
N2 C24 C29 C28 175.5(3) . . . . ?
C25 C24 C29 C30 174.3(3) . . . . ?
N2 C24 C29 C30 -7.0(4) . . . . ?
C60 C61 C56 C57 0.2(5) . . . . ?
U1 C61 C56 C57 122.6(3) . . . . ?
C60 C61 C56 C55 -174.8(4) . . . . ?
U1 C61 C56 C55 -52.4(3) . . . . ?
C60 C61 C56 U1 -122.3(3) . . . . ?
U1 C55 C56 C57 -96.8(3) . . . . ?
U1 C55 C56 C61 77.9(3) . . . . ?
C6 C7 C20 C21 -79.6(4) . . . . ?
C8 C7 C20 C21 97.2(4) . . . . ?
C6 C7 C20 C22 40.1(4) . . . . ?
C8 C7 C20 C22 -143.1(3) . . . . ?
C6 C7 C20 C23 161.0(3) . . . . ?
C8 C7 C20 C23 -22.3(5) . . . . ?
C26 C25 C33 C34 56.6(4) . . . . ?
C24 C25 C33 C34 -125.1(3) . . . . ?
C26 C25 C33 C35 -66.1(4) . . . . ?
C24 C25 C33 C35 112.2(3) . . . . ?
C28 C29 C30 C31 -38.1(4) . . . . ?
C24 C29 C30 C31 144.4(3) . . . . ?
C28 C29 C30 C32 84.7(4) . . . . ?
C24 C29 C30 C32 -92.8(4) . . . . ?
C56 C61 C60 C59 0.4(6) . . . . ?
U1 C61 C60 C59 -72.1(5) . . . . ?
C49 C54 C53 C52 -1.4(5) . . . . ?
U1 C54 C53 C52 61.2(4) . . . . ?
C51 C52 C53 C54 -1.1(5) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C29 C28 C27 C26 1.2(6) . . . . ?
C61 C56 C57 C58 -0.8(5) . . . . ?
C55 C56 C57 C58 174.1(3) . . . . ?
U1 C56 C57 C58 114.0(3) . . . . ?
C61 C56 C57 U1 -114.8(4) . . . . ?
C55 C56 C57 U1 60.1(3) . . . . ?
C56 C57 C58 C59 0.7(6) . . . . ?
U1 C57 C58 C59 57.8(5) . . . . ?
C57 C58 C59 C60 0.0(6) . . . . ?
C61 C60 C59 C58 -0.5(6) . . . . ?
C65 O2 C62 C63 38.3(7) . . . . ?
O2 C62 C63 C64 -18.3(8) . . . . ?
C62 C63 C64 C65 -8.6(9) . . . . ?
C62 O2 C65 C64 -45.1(8) . . . . ?
C63 C64 C65 O2 32.4(9) . . . . ?
C65A O2A C62A C63A -39.5(10) . . . . ?
O2A C62A C63A C64A 20.4(14) . . . . ?
C62A C63A C64A C65A 6.3(16) . . . . ?
C62A O2A C65A C64A 45.0(10) . . . . ?
C63A C64A C65A O2A -31.0(13) . . . . ?

_refine_diff_density_max         2.381
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_XA2_U_R_PhMe_cation
_database_code_depnum_ccdc_archive 'CCDC 1848273'
loop_
_audit_author_name
_audit_author_address
'Hilary A Jenkins'
;McMaster University
Canada
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H73 N2 O Si U, C24 B F20, C7 H8'
_chemical_formula_sum            'C82 H81 B F20 N2 O Si U'
_chemical_formula_weight         1767.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   26.661(4)
_cell_length_b                   15.845(3)
_cell_length_c                   19.116(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8076(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2443
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      17.09

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             3544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.116
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81186
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_av_R_equivalents  0.1904
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.495
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_point_group_measured_fraction_full 0.687
_reflns_number_total             9775
_reflns_number_gt                6288
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.331
_reflns_Friedel_fraction_max     0.354
_reflns_Friedel_fraction_full    0.354

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+1.2728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1139 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9775
_refine_ls_number_parameters     973
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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 0.99306(2) 1.63887(3) 0.16777(3) 0.03010(15) Uani 1 1 d . . . . .
Si1 Si 0.99760(16) 1.4598(3) 0.0248(2) 0.0443(11) Uani 1 1 d . . . . .
O1 O 0.9954(3) 1.5016(5) 0.2228(4) 0.024(2) Uani 1 1 d . . . . .
N1 N 0.9191(4) 1.5883(7) 0.2009(6) 0.028(3) Uani 1 1 d . . . . .
N2 N 1.0683(4) 1.5939(7) 0.1981(6) 0.028(3) Uani 1 1 d . . . . .
C1 C 0.9020(4) 1.3417(9) 0.2778(7) 0.030(3) Uani 1 1 d . U . . .
H1A H 0.8996 1.2851 0.2940 0.036 Uiso 1 1 calc R U . . .
C2 C 0.8579(5) 1.3887(9) 0.2653(7) 0.028(3) Uani 1 1 d . U . . .
C3 C 0.8622(5) 1.4710(9) 0.2416(7) 0.028(3) Uani 1 1 d . U . . .
H3A H 0.8327 1.5036 0.2344 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9079(4) 1.5063(9) 0.2285(6) 0.020(3) Uani 1 1 d . U . . .
C5 C 1.0823(4) 1.5149(9) 0.2278(7) 0.024(3) Uani 1 1 d . U . . .
C6 C 1.1287(5) 1.4831(9) 0.2421(7) 0.028(3) Uani 1 1 d . U . . .
H6A H 1.1574 1.5166 0.2321 0.034 Uiso 1 1 calc R U . . .
C7 C 1.1355(4) 1.4031(9) 0.2708(7) 0.028(3) Uani 1 1 d . U . . .
C8 C 1.0928(4) 1.3525(10) 0.2830(7) 0.028(3) Uani 1 1 d . U . . .
H8B H 1.0972 1.2969 0.3006 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9980(4) 1.3238(9) 0.2792(8) 0.031(3) Uani 1 1 d . U . . .
C10 C 0.9502(5) 1.3783(10) 0.2665(8) 0.022(3) Uani 1 1 d . U . . .
C11 C 0.9504(5) 1.4567(9) 0.2403(7) 0.024(3) Uani 1 1 d . U . . .
C12 C 1.0409(5) 1.4580(10) 0.2410(7) 0.028(3) Uani 1 1 d . U . . .
C13 C 1.0428(5) 1.3824(10) 0.2694(8) 0.024(3) Uani 1 1 d . U . . .
C14 C 1.0006(4) 1.2537(9) 0.2282(8) 0.036(3) Uani 1 1 d . U . . .
H14D H 0.9717 1.2162 0.2348 0.054 Uiso 1 1 calc R U . . .
H14E H 1.0001 1.2766 0.1806 0.054 Uiso 1 1 calc R U . . .
H14F H 1.0317 1.2217 0.2354 0.054 Uiso 1 1 calc R U . . .
C15 C 0.9981(4) 1.2936(9) 0.3552(7) 0.032(3) Uani 1 1 d . U . . .
H15D H 0.9964 1.3425 0.3865 0.047 Uiso 1 1 calc R U . . .
H15E H 0.9690 1.2571 0.3633 0.047 Uiso 1 1 calc R U . . .
H15F H 1.0290 1.2620 0.3646 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8065(5) 1.3490(10) 0.2820(8) 0.035(3) Uani 1 1 d . U . . .
C17 C 0.7891(6) 1.3829(11) 0.3521(9) 0.048(4) Uani 1 1 d . U . . .
H17D H 0.7564 1.3584 0.3638 0.073 Uiso 1 1 calc R U . . .
H17E H 0.8135 1.3678 0.3883 0.073 Uiso 1 1 calc R U . . .
H17F H 0.7860 1.4445 0.3495 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7675(5) 1.3734(9) 0.2238(8) 0.038(4) Uani 1 1 d . U . . .
H18D H 0.7788 1.3515 0.1786 0.057 Uiso 1 1 calc R U . . .
H18E H 0.7347 1.3490 0.2354 0.057 Uiso 1 1 calc R U . . .
H18F H 0.7646 1.4350 0.2212 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8088(6) 1.2495(11) 0.2838(10) 0.043(5) Uani 1 1 d . U . . .
H19D H 0.8201 1.2285 0.2382 0.065 Uiso 1 1 calc R U . . .
H19E H 0.8323 1.2313 0.3202 0.065 Uiso 1 1 calc R U . . .
H19F H 0.7753 1.2270 0.2939 0.065 Uiso 1 1 calc R U . . .
C20 C 1.1886(5) 1.3735(10) 0.2915(8) 0.037(3) Uani 1 1 d . U . . .
C21 C 1.1905(6) 1.2845(11) 0.3173(9) 0.039(4) Uani 1 1 d . U . . .
H21D H 1.1764 1.2468 0.2817 0.058 Uiso 1 1 calc R U . . .
H21E H 1.2254 1.2686 0.3265 0.058 Uiso 1 1 calc R U . . .
H21F H 1.1709 1.2796 0.3605 0.058 Uiso 1 1 calc R U . . .
C22 C 1.2104(5) 1.4337(10) 0.3461(9) 0.047(4) Uani 1 1 d . U . . .
H22D H 1.2088 1.4917 0.3284 0.071 Uiso 1 1 calc R U . . .
H22E H 1.1909 1.4295 0.3894 0.071 Uiso 1 1 calc R U . . .
H22F H 1.2454 1.4185 0.3554 0.071 Uiso 1 1 calc R U . . .
C23 C 1.2222(5) 1.3819(9) 0.2250(8) 0.043(4) Uani 1 1 d . U . . .
H23D H 1.2211 1.4402 0.2080 0.064 Uiso 1 1 calc R U . . .
H23E H 1.2569 1.3670 0.2369 0.064 Uiso 1 1 calc R U . . .
H23F H 1.2098 1.3438 0.1885 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8788(5) 1.6505(10) 0.1986(8) 0.031(4) Uani 1 1 d . . . . .
C25 C 0.8717(5) 1.7042(10) 0.2562(8) 0.032(4) Uani 1 1 d . . . . .
C26 C 0.8366(5) 1.7715(12) 0.2502(11) 0.052(5) Uani 1 1 d . . . . .
H26B H 0.8308 1.8085 0.2884 0.062 Uiso 1 1 calc R U . . .
C27 C 0.8104(6) 1.7826(11) 0.1861(12) 0.058(7) Uani 1 1 d . . . . .
H27B H 0.7879 1.8286 0.1806 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8174(5) 1.7279(11) 0.1331(10) 0.046(5) Uani 1 1 d . . . . .
H28B H 0.7988 1.7361 0.0913 0.055 Uiso 1 1 calc R U . . .
C29 C 0.8501(5) 1.6607(10) 0.1361(9) 0.036(4) Uani 1 1 d . . . . .
C30 C 0.8540(5) 1.5969(11) 0.0769(8) 0.040(4) Uani 1 1 d . . . . .
H30B H 0.8820 1.5569 0.0878 0.048 Uiso 1 1 calc R U . . .
C31 C 0.8042(5) 1.5449(12) 0.0689(9) 0.055(5) Uani 1 1 d . . . . .
H31D H 0.8078 1.5044 0.0304 0.082 Uiso 1 1 calc R U . . .
H31E H 0.7973 1.5144 0.1124 0.082 Uiso 1 1 calc R U . . .
H31F H 0.7764 1.5833 0.0587 0.082 Uiso 1 1 calc R U . . .
C32 C 0.8657(6) 1.6420(11) 0.0045(9) 0.050(5) Uani 1 1 d . . . . .
H32D H 0.8680 1.5995 -0.0326 0.075 Uiso 1 1 calc R U . . .
H32E H 0.8388 1.6819 -0.0065 0.075 Uiso 1 1 calc R U . . .
H32F H 0.8976 1.6725 0.0080 0.075 Uiso 1 1 calc R U . . .
C33 C 0.8965(6) 1.6894(11) 0.3263(9) 0.049(5) Uani 1 1 d . . . . .
H33A H 0.9287 1.6594 0.3163 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8648(9) 1.6285(15) 0.3739(10) 0.085(8) Uani 1 1 d . . . . .
H34D H 0.8820 1.6204 0.4187 0.127 Uiso 1 1 calc R U . . .
H34E H 0.8316 1.6532 0.3822 0.127 Uiso 1 1 calc R U . . .
H34F H 0.8609 1.5738 0.3505 0.127 Uiso 1 1 calc R U . . .
C35 C 0.9107(8) 1.7702(14) 0.3677(12) 0.093(8) Uani 1 1 d . . . . .
H35D H 0.9265 1.7542 0.4121 0.140 Uiso 1 1 calc R U . . .
H35E H 0.9343 1.8041 0.3401 0.140 Uiso 1 1 calc R U . . .
H35F H 0.8804 1.8033 0.3771 0.140 Uiso 1 1 calc R U . . .
C36 C 1.1089(5) 1.6575(10) 0.1930(8) 0.035(5) Uani 1 1 d . . . . .
C37 C 1.1188(5) 1.7069(9) 0.2517(8) 0.029(4) Uani 1 1 d . . . . .
C38 C 1.1544(6) 1.7751(11) 0.2442(11) 0.051(5) Uani 1 1 d . . . . .
H38B H 1.1631 1.8103 0.2826 0.061 Uiso 1 1 calc R U . . .
C39 C 1.1765(4) 1.7875(9) 0.1746(15) 0.049(5) Uani 1 1 d . . . . .
H39B H 1.1989 1.8332 0.1670 0.059 Uiso 1 1 calc R U . . .
C40 C 1.1654(5) 1.7355(11) 0.1216(9) 0.040(4) Uani 1 1 d . . . . .
H40B H 1.1806 1.7459 0.0775 0.048 Uiso 1 1 calc R U . . .
C41 C 1.1335(5) 1.6684(10) 0.1271(9) 0.034(4) Uani 1 1 d . . . . .
C42 C 1.1284(5) 1.6066(11) 0.0669(8) 0.041(4) Uani 1 1 d . . . . .
H42B H 1.0995 1.5682 0.0768 0.049 Uiso 1 1 calc R U . . .
C43 C 1.1760(5) 1.5533(11) 0.0612(8) 0.049(5) Uani 1 1 d . . . . .
H43D H 1.1727 1.5134 0.0223 0.073 Uiso 1 1 calc R U . . .
H43E H 1.2049 1.5903 0.0528 0.073 Uiso 1 1 calc R U . . .
H43F H 1.1811 1.5220 0.1048 0.073 Uiso 1 1 calc R U . . .
C44 C 1.1180(7) 1.6536(12) -0.0017(8) 0.054(5) Uani 1 1 d . . . . .
H44D H 1.1148 1.6127 -0.0400 0.081 Uiso 1 1 calc R U . . .
H44E H 1.0868 1.6858 0.0026 0.081 Uiso 1 1 calc R U . . .
H44F H 1.1458 1.6922 -0.0117 0.081 Uiso 1 1 calc R U . . .
C45 C 1.0949(6) 1.6881(11) 0.3225(9) 0.046(5) Uani 1 1 d . . . . .
H45B H 1.0774 1.6323 0.3193 0.055 Uiso 1 1 calc R U . . .
C46 C 1.1357(8) 1.6814(19) 0.3800(10) 0.119(11) Uani 1 1 d . . . . .
H46D H 1.1601 1.6380 0.3670 0.179 Uiso 1 1 calc R U . . .
H46E H 1.1528 1.7359 0.3848 0.179 Uiso 1 1 calc R U . . .
H46F H 1.1200 1.6663 0.4246 0.179 Uiso 1 1 calc R U . . .
C47 C 1.0561(8) 1.7547(13) 0.3403(12) 0.093(8) Uani 1 1 d . . . . .
H47D H 1.0410 1.7418 0.3859 0.140 Uiso 1 1 calc R U . . .
H47E H 1.0722 1.8102 0.3422 0.140 Uiso 1 1 calc R U . . .
H47F H 1.0298 1.7550 0.3044 0.140 Uiso 1 1 calc R U . . .
C48 C 0.9946(5) 1.5714(9) 0.0581(8) 0.037(4) Uani 1 1 d . . . . .
H48A H 0.9645 1.5942 0.0346 0.045 Uiso 1 1 calc R U . . .
H48B H 1.0234 1.5987 0.0343 0.045 Uiso 1 1 calc R U . . .
C49 C 1.0562(6) 1.3984(12) 0.0585(9) 0.045(5) Uani 1 1 d . . . . .
H49D H 1.0561 1.3978 0.1098 0.068 Uiso 1 1 calc R U . . .
H49E H 1.0552 1.3403 0.0409 0.068 Uiso 1 1 calc R U . . .
H49F H 1.0867 1.4262 0.0417 0.068 Uiso 1 1 calc R U . . .
C50 C 0.9998(6) 1.4589(11) -0.0718(8) 0.054(5) Uani 1 1 d . . . . .
H50A H 1.0013 1.4004 -0.0885 0.082 Uiso 1 1 calc R U . . .
H50B H 0.9697 1.4862 -0.0905 0.082 Uiso 1 1 calc R U . . .
H50C H 1.0296 1.4895 -0.0878 0.082 Uiso 1 1 calc R U . . .
C51 C 0.9402(7) 1.3974(13) 0.0535(10) 0.060(6) Uani 1 1 d . . . . .
H51D H 0.9382 1.3971 0.1046 0.089 Uiso 1 1 calc R U . . .
H51E H 0.9099 1.4237 0.0342 0.089 Uiso 1 1 calc R U . . .
H51F H 0.9428 1.3393 0.0363 0.089 Uiso 1 1 calc R U . . .
C52 C 0.9872(8) 1.7883(11) 0.0674(12) 0.069(6) Uani 1 1 d . . . . .
H52B H 0.9870 1.7576 0.0247 0.083 Uiso 1 1 calc R U . . .
C53 C 1.0306(8) 1.8054(13) 0.0971(14) 0.069(7) Uani 1 1 d . . . . .
H53B H 1.0609 1.7895 0.0744 0.082 Uiso 1 1 calc R U . . .
C54 C 1.0328(7) 1.8471(13) 0.162(2) 0.082(7) Uani 1 1 d . . . . .
H54B H 1.0640 1.8550 0.1853 0.099 Uiso 1 1 calc R U . . .
C55 C 0.9894(8) 1.8758(14) 0.1917(11) 0.085(8) Uani 1 1 d . . . . .
C56 C 0.9440(6) 1.8568(14) 0.1597(19) 0.089(8) Uani 1 1 d . . . . .
H56B H 0.9135 1.8735 0.1813 0.106 Uiso 1 1 calc R U . . .
C57 C 0.9427(8) 1.8129(13) 0.0955(12) 0.071(6) Uani 1 1 d . . . . .
H57B H 0.9118 1.8011 0.0727 0.085 Uiso 1 1 calc R U . . .
C58 C 0.9913(10) 1.9287(18) 0.2542(17) 0.135(11) Uani 1 1 d . . . . .
H58D H 0.9571 1.9436 0.2683 0.203 Uiso 1 1 calc R U . . .
H58E H 1.0077 1.8976 0.2922 0.203 Uiso 1 1 calc R U . . .
H58F H 1.0103 1.9802 0.2441 0.203 Uiso 1 1 calc R U . . .
B1 B 0.7482(6) 2.0028(12) 0.4743(8) 0.029(4) Uani 1 1 d . . . . .
C61 C 0.7229(5) 2.0848(11) 0.5166(8) 0.038(4) Uani 1 1 d . . . . .
C62 C 0.6861(5) 2.0732(11) 0.5667(8) 0.039(4) Uani 1 1 d . . . . .
C63 C 0.6595(5) 2.1385(13) 0.6012(8) 0.046(4) Uani 1 1 d . . . . .
C64 C 0.6679(6) 2.2176(11) 0.5836(9) 0.038(4) Uani 1 1 d . . . . .
C65 C 0.7033(6) 2.2370(12) 0.5329(9) 0.038(5) Uani 1 1 d . . . . .
C66 C 0.7277(5) 2.1704(11) 0.5000(8) 0.036(4) Uani 1 1 d . . . . .
C71 C 0.7966(5) 2.0263(9) 0.4242(8) 0.028(4) Uani 1 1 d . . . . .
C72 C 0.8353(5) 2.0744(11) 0.4515(7) 0.032(4) Uani 1 1 d . . . . .
C73 C 0.8789(5) 2.0981(10) 0.4161(9) 0.040(4) Uani 1 1 d . . . . .
C74 C 0.8826(6) 2.0711(11) 0.3472(9) 0.042(4) Uani 1 1 d . . . . .
C75 C 0.8483(6) 2.0181(10) 0.3185(8) 0.041(4) Uani 1 1 d . . . . .
C76 C 0.8049(6) 1.9993(10) 0.3569(9) 0.041(4) Uani 1 1 d . . . . .
C81 C 0.6986(5) 1.9671(10) 0.4291(8) 0.026(3) Uani 1 1 d . . . . .
C82 C 0.6801(5) 2.0122(10) 0.3733(8) 0.030(4) Uani 1 1 d . . . . .
C83 C 0.6374(6) 1.9933(10) 0.3356(8) 0.037(4) Uani 1 1 d . . . . .
C84 C 0.6099(5) 1.9250(10) 0.3538(7) 0.029(4) Uani 1 1 d . . . . .
C85 C 0.6266(6) 1.8766(10) 0.4076(8) 0.040(4) Uani 1 1 d . . . . .
C86 C 0.6692(6) 1.8993(10) 0.4470(8) 0.038(4) Uani 1 1 d . . . . .
C91 C 0.7728(5) 1.9309(11) 0.5263(8) 0.035(4) Uani 1 1 d . . . . .
C92 C 0.7879(5) 1.8534(10) 0.5043(7) 0.030(3) Uani 1 1 d . . . . .
C93 C 0.8153(5) 1.7971(10) 0.5430(9) 0.039(4) Uani 1 1 d . . . . .
C94 C 0.8284(6) 1.8145(11) 0.6080(9) 0.040(4) Uani 1 1 d . . . . .
C95 C 0.8154(7) 1.8882(13) 0.6380(10) 0.038(5) Uani 1 1 d . . . . .
C96 C 0.7871(5) 1.9461(10) 0.5982(8) 0.034(4) Uani 1 1 d . . . . .
F62 F 0.6744(3) 1.9910(6) 0.5868(5) 0.043(3) Uani 1 1 d . . . . .
F64A F 0.6242(3) 2.1165(6) 0.6498(4) 0.055(3) Uani 1 1 d . . . . .
F64 F 0.6421(3) 2.2796(6) 0.6160(5) 0.059(3) Uani 1 1 d . . . . .
F65 F 0.7116(3) 2.3168(6) 0.5140(5) 0.051(2) Uani 1 1 d . . . . .
F66 F 0.7610(3) 2.1957(6) 0.4491(5) 0.048(2) Uani 1 1 d . . . . .
F72 F 0.8328(3) 2.1019(5) 0.5181(5) 0.043(2) Uani 1 1 d . . . . .
F73 F 0.9148(3) 2.1453(6) 0.4443(5) 0.059(3) Uani 1 1 d . . . . .
F74 F 0.9252(3) 2.0901(6) 0.3104(5) 0.058(3) Uani 1 1 d . . . . .
F75 F 0.8524(4) 1.9894(7) 0.2522(6) 0.062(3) Uani 1 1 d . . . . .
F76 F 0.7712(3) 1.9506(6) 0.3225(4) 0.044(2) Uani 1 1 d . . . . .
F82 F 0.7043(3) 2.0852(5) 0.3545(4) 0.042(2) Uani 1 1 d . . . . .
F83 F 0.6222(3) 2.0439(6) 0.2818(5) 0.051(3) Uani 1 1 d . . . . .
F84 F 0.5686(3) 1.9051(5) 0.3172(4) 0.044(2) Uani 1 1 d . . . . .
F85 F 0.5996(3) 1.8067(6) 0.4292(5) 0.049(2) Uani 1 1 d . . . . .
F86 F 0.6811(3) 1.8458(5) 0.5004(4) 0.044(2) Uani 1 1 d . . . . .
F92 F 0.7778(3) 1.8332(5) 0.4370(4) 0.045(2) Uani 1 1 d . . . . .
F93 F 0.8283(4) 1.7227(7) 0.5145(6) 0.060(3) Uani 1 1 d . . . . .
F94 F 0.8564(3) 1.7599(6) 0.6474(5) 0.062(3) Uani 1 1 d . . . . .
F95 F 0.8260(4) 1.9095(8) 0.7044(6) 0.059(3) Uani 1 1 d . . . . .
F96 F 0.7754(3) 2.0213(6) 0.6310(4) 0.048(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N2 2.207(10) . ?
U1 N1 2.221(11) . ?
U1 C48 2.355(15) . ?
U1 O1 2.417(9) . ?
Si1 C50 1.848(16) . ?
Si1 C48 1.880(16) . ?
Si1 C51 1.904(18) . ?
Si1 C49 1.950(18) . ?
O1 C11 1.434(14) . ?
O1 C12 1.440(15) . ?
N1 C4 1.435(16) . ?
N1 C24 1.458(17) . ?
N2 C5 1.423(16) . ?
N2 C36 1.481(18) . ?
C1 C2 1.413(18) . ?
C1 C10 1.425(19) . ?
C1 H1A 0.9500 . ?
C2 C3 1.385(19) . ?
C2 C16 1.542(18) . ?
C3 C4 1.364(17) . ?
C3 H3A 0.9500 . ?
C4 C11 1.396(17) . ?
C5 C6 1.365(17) . ?
C5 C12 1.447(18) . ?
C6 C7 1.393(19) . ?
C6 H6A 0.9500 . ?
C7 C8 1.412(18) . ?
C7 C20 1.543(18) . ?
C8 C13 1.439(18) . ?
C8 H8B 0.9500 . ?
C9 C14 1.48(2) . ?
C9 C13 1.523(19) . ?
C9 C15 1.53(2) . ?
C9 C10 1.560(18) . ?
C10 C11 1.340(19) . ?
C12 C13 1.32(2) . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 C17 1.52(2) . ?
C16 C18 1.573(18) . ?
C16 C19 1.58(2) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 C21 1.50(2) . ?
C20 C22 1.53(2) . ?
C20 C23 1.562(19) . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 C25 1.404(19) . ?
C24 C29 1.428(19) . ?
C25 C26 1.42(2) . ?
C25 C33 1.51(2) . ?
C26 C27 1.42(3) . ?
C26 H26B 0.9500 . ?
C27 C28 1.35(2) . ?
C27 H27B 0.9500 . ?
C28 C29 1.38(2) . ?
C28 H28B 0.9500 . ?
C29 C30 1.52(2) . ?
C30 C31 1.57(2) . ?
C30 C32 1.59(2) . ?
C30 H30B 1.0000 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 C35 1.55(2) . ?
C33 C34 1.57(3) . ?
C33 H33A 1.0000 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
C36 C37 1.394(19) . ?
C36 C41 1.43(2) . ?
C37 C38 1.45(2) . ?
C37 C45 1.53(2) . ?
C38 C39 1.47(3) . ?
C38 H38B 0.9500 . ?
C39 C40 1.34(2) . ?
C39 H39B 0.9500 . ?
C40 C41 1.36(2) . ?
C40 H40B 0.9500 . ?
C41 C42 1.52(2) . ?
C42 C43 1.53(2) . ?
C42 C44 1.53(2) . ?
C42 H42B 1.0000 . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C44 H44D 0.9800 . ?
C44 H44E 0.9800 . ?
C44 H44F 0.9800 . ?
C45 C47 1.52(2) . ?
C45 C46 1.55(2) . ?
C45 H45B 1.0000 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 H47F 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49D 0.9800 . ?
C49 H49E 0.9800 . ?
C49 H49F 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51D 0.9800 . ?
C51 H51E 0.9800 . ?
C51 H51F 0.9800 . ?
C52 C53 1.32(3) . ?
C52 C57 1.36(3) . ?
C52 H52B 0.9500 . ?
C53 C54 1.41(4) . ?
C53 H53B 0.9500 . ?
C54 C55 1.36(3) . ?
C54 H54B 0.9500 . ?
C55 C56 1.39(3) . ?
C55 C58 1.46(3) . ?
C56 C57 1.41(4) . ?
C56 H56B 0.9500 . ?
C57 H57B 0.9500 . ?
C58 H58D 0.9800 . ?
C58 H58E 0.9800 . ?
C58 H58F 0.9800 . ?
B1 C91 1.65(2) . ?
B1 C71 1.65(2) . ?
B1 C61 1.67(2) . ?
B1 C81 1.68(2) . ?
C61 C62 1.38(2) . ?
C61 C66 1.40(2) . ?
C62 F62 1.394(18) . ?
C62 C63 1.42(2) . ?
C63 C64 1.32(2) . ?
C63 F64A 1.368(17) . ?
C64 F64 1.350(17) . ?
C64 C65 1.39(2) . ?
C65 F65 1.333(19) . ?
C65 C66 1.39(2) . ?
C66 F66 1.376(17) . ?
C71 C76 1.37(2) . ?
C71 C72 1.38(2) . ?
C72 F72 1.347(16) . ?
C72 C73 1.40(2) . ?
C73 F73 1.328(17) . ?
C73 C74 1.39(2) . ?
C74 C75 1.36(2) . ?
C74 F74 1.370(16) . ?
C75 F75 1.351(17) . ?
C75 C76 1.40(2) . ?
C76 F76 1.356(17) . ?
C81 C86 1.37(2) . ?
C81 C82 1.376(19) . ?
C82 F82 1.372(16) . ?
C82 C83 1.380(19) . ?
C83 C84 1.35(2) . ?
C83 F83 1.367(16) . ?
C84 F84 1.342(14) . ?
C84 C85 1.36(2) . ?
C85 F85 1.382(17) . ?
C85 C86 1.41(2) . ?
C86 F86 1.364(16) . ?
C91 C92 1.36(2) . ?
C91 C96 1.45(2) . ?
C92 F92 1.352(16) . ?
C92 C93 1.37(2) . ?
C93 C94 1.32(2) . ?
C93 F93 1.345(17) . ?
C94 C95 1.35(2) . ?
C94 F94 1.367(16) . ?
C95 F95 1.344(17) . ?
C95 C96 1.41(2) . ?
C96 F96 1.381(17) . ?

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
N2 U1 N1 128.0(4) . . ?
N2 U1 C48 94.1(4) . . ?
N1 U1 C48 96.1(4) . . ?
N2 U1 O1 64.7(3) . . ?
N1 U1 O1 64.8(3) . . ?
C48 U1 O1 88.8(4) . . ?
C50 Si1 C48 110.3(7) . . ?
C50 Si1 C51 108.0(8) . . ?
C48 Si1 C51 110.9(8) . . ?
C50 Si1 C49 107.5(8) . . ?
C48 Si1 C49 113.0(7) . . ?
C51 Si1 C49 106.8(8) . . ?
C11 O1 C12 114.2(9) . . ?
C11 O1 U1 121.8(7) . . ?
C12 O1 U1 124.0(7) . . ?
C4 N1 C24 118.2(11) . . ?
C4 N1 U1 128.0(8) . . ?
C24 N1 U1 113.7(9) . . ?
C5 N2 C36 115.7(10) . . ?
C5 N2 U1 128.8(8) . . ?
C36 N2 U1 115.3(8) . . ?
C2 C1 C10 120.6(13) . . ?
C2 C1 H1A 119.7 . . ?
C10 C1 H1A 119.7 . . ?
C3 C2 C1 119.0(12) . . ?
C3 C2 C16 121.7(12) . . ?
C1 C2 C16 119.3(12) . . ?
C4 C3 C2 121.2(13) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C11 117.7(13) . . ?
C3 C4 N1 128.5(12) . . ?
C11 C4 N1 113.7(11) . . ?
C6 C5 N2 129.9(12) . . ?
C6 C5 C12 115.2(13) . . ?
N2 C5 C12 114.8(11) . . ?
C5 C6 C7 122.2(12) . . ?
C5 C6 H6A 118.9 . . ?
C7 C6 H6A 118.9 . . ?
C6 C7 C8 118.5(12) . . ?
C6 C7 C20 119.8(12) . . ?
C8 C7 C20 121.6(12) . . ?
C7 C8 C13 122.0(14) . . ?
C7 C8 H8B 119.0 . . ?
C13 C8 H8B 119.0 . . ?
C14 C9 C13 110.0(11) . . ?
C14 C9 C15 113.1(12) . . ?
C13 C9 C15 107.8(11) . . ?
C14 C9 C10 110.5(11) . . ?
C13 C9 C10 106.5(11) . . ?
C15 C9 C10 108.7(11) . . ?
C11 C10 C1 116.0(13) . . ?
C11 C10 C9 124.6(12) . . ?
C1 C10 C9 119.2(13) . . ?
C10 C11 C4 125.3(13) . . ?
C10 C11 O1 123.5(12) . . ?
C4 C11 O1 111.2(12) . . ?
C13 C12 O1 124.6(12) . . ?
C13 C12 C5 127.7(13) . . ?
O1 C12 C5 107.5(12) . . ?
C12 C13 C8 114.1(13) . . ?
C12 C13 C9 125.2(13) . . ?
C8 C13 C9 120.2(14) . . ?
C9 C14 H14D 109.5 . . ?
C9 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C9 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C9 C15 H15D 109.5 . . ?
C9 C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C9 C15 H15F 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C17 C16 C2 108.2(13) . . ?
C17 C16 C18 109.5(12) . . ?
C2 C16 C18 109.9(11) . . ?
C17 C16 C19 110.3(13) . . ?
C2 C16 C19 112.3(12) . . ?
C18 C16 C19 106.6(12) . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C16 C18 H18D 109.5 . . ?
C16 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C16 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C16 C19 H19D 109.5 . . ?
C16 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C16 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C21 C20 C22 110.6(13) . . ?
C21 C20 C7 113.7(12) . . ?
C22 C20 C7 109.5(12) . . ?
C21 C20 C23 109.2(13) . . ?
C22 C20 C23 106.5(11) . . ?
C7 C20 C23 107.0(11) . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C20 C22 H22D 109.5 . . ?
C20 C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
C20 C22 H22F 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C20 C23 H23D 109.5 . . ?
C20 C23 H23E 109.5 . . ?
H23D C23 H23E 109.5 . . ?
C20 C23 H23F 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C25 C24 C29 121.1(13) . . ?
C25 C24 N1 119.0(12) . . ?
C29 C24 N1 119.7(13) . . ?
C24 C25 C26 118.6(15) . . ?
C24 C25 C33 122.8(13) . . ?
C26 C25 C33 118.4(15) . . ?
C27 C26 C25 119.0(17) . . ?
C27 C26 H26B 120.5 . . ?
C25 C26 H26B 120.5 . . ?
C28 C27 C26 120.1(15) . . ?
C28 C27 H27B 120.0 . . ?
C26 C27 H27B 120.0 . . ?
C27 C28 C29 123.6(16) . . ?
C27 C28 H28B 118.2 . . ?
C29 C28 H28B 118.2 . . ?
C28 C29 C24 117.5(16) . . ?
C28 C29 C30 121.7(15) . . ?
C24 C29 C30 120.7(13) . . ?
C29 C30 C31 111.4(12) . . ?
C29 C30 C32 111.3(14) . . ?
C31 C30 C32 108.5(12) . . ?
C29 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C32 C30 H30B 108.6 . . ?
C30 C31 H31D 109.5 . . ?
C30 C31 H31E 109.5 . . ?
H31D C31 H31E 109.5 . . ?
C30 C31 H31F 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C30 C32 H32D 109.5 . . ?
C30 C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C30 C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C25 C33 C35 115.5(16) . . ?
C25 C33 C34 111.9(14) . . ?
C35 C33 C34 110.0(15) . . ?
C25 C33 H33A 106.3 . . ?
C35 C33 H33A 106.3 . . ?
C34 C33 H33A 106.3 . . ?
C33 C34 H34D 109.5 . . ?
C33 C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
C33 C34 H34F 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C33 C35 H35D 109.5 . . ?
C33 C35 H35E 109.5 . . ?
H35D C35 H35E 109.5 . . ?
C33 C35 H35F 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C37 C36 C41 123.7(14) . . ?
C37 C36 N2 117.8(12) . . ?
C41 C36 N2 118.4(12) . . ?
C36 C37 C38 117.7(15) . . ?
C36 C37 C45 121.7(13) . . ?
C38 C37 C45 120.5(15) . . ?
C37 C38 C39 117.0(16) . . ?
C37 C38 H38B 121.5 . . ?
C39 C38 H38B 121.5 . . ?
C40 C39 C38 121.0(14) . . ?
C40 C39 H39B 119.5 . . ?
C38 C39 H39B 119.5 . . ?
C39 C40 C41 124.0(16) . . ?
C39 C40 H40B 118.0 . . ?
C41 C40 H40B 118.0 . . ?
C40 C41 C36 116.6(15) . . ?
C40 C41 C42 120.0(15) . . ?
C36 C41 C42 123.3(13) . . ?
C41 C42 C43 109.6(13) . . ?
C41 C42 C44 110.6(14) . . ?
C43 C42 C44 110.9(13) . . ?
C41 C42 H42B 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C44 C42 H42B 108.6 . . ?
C42 C43 H43D 109.5 . . ?
C42 C43 H43E 109.5 . . ?
H43D C43 H43E 109.5 . . ?
C42 C43 H43F 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
C42 C44 H44D 109.5 . . ?
C42 C44 H44E 109.5 . . ?
H44D C44 H44E 109.5 . . ?
C42 C44 H44F 109.5 . . ?
H44D C44 H44F 109.5 . . ?
H44E C44 H44F 109.5 . . ?
C47 C45 C37 110.3(16) . . ?
C47 C45 C46 111.5(18) . . ?
C37 C45 C46 110.5(13) . . ?
C47 C45 H45B 108.1 . . ?
C37 C45 H45B 108.1 . . ?
C46 C45 H45B 108.1 . . ?
C45 C46 H46D 109.5 . . ?
C45 C46 H46E 109.5 . . ?
H46D C46 H46E 109.5 . . ?
C45 C46 H46F 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C45 C47 H47D 109.5 . . ?
C45 C47 H47E 109.5 . . ?
H47D C47 H47E 109.5 . . ?
C45 C47 H47F 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
Si1 C48 U1 136.8(7) . . ?
Si1 C48 H48A 102.9 . . ?
U1 C48 H48A 102.9 . . ?
Si1 C48 H48B 102.9 . . ?
U1 C48 H48B 102.9 . . ?
H48A C48 H48B 105.1 . . ?
Si1 C49 H49D 109.5 . . ?
Si1 C49 H49E 109.5 . . ?
H49D C49 H49E 109.5 . . ?
Si1 C49 H49F 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51D 109.5 . . ?
Si1 C51 H51E 109.5 . . ?
H51D C51 H51E 109.5 . . ?
Si1 C51 H51F 109.5 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.5 . . ?
C53 C52 C57 122(2) . . ?
C53 C52 H52B 118.8 . . ?
C57 C52 H52B 118.8 . . ?
C52 C53 C54 121(2) . . ?
C52 C53 H53B 119.6 . . ?
C54 C53 H53B 119.6 . . ?
C55 C54 C53 119(2) . . ?
C55 C54 H54B 120.5 . . ?
C53 C54 H54B 120.5 . . ?
C54 C55 C56 119(2) . . ?
C54 C55 C58 120(2) . . ?
C56 C55 C58 121(2) . . ?
C55 C56 C57 121(2) . . ?
C55 C56 H56B 119.6 . . ?
C57 C56 H56B 119.6 . . ?
C52 C57 C56 118(2) . . ?
C52 C57 H57B 121.2 . . ?
C56 C57 H57B 121.2 . . ?
C55 C58 H58D 109.5 . . ?
C55 C58 H58E 109.5 . . ?
H58D C58 H58E 109.5 . . ?
C55 C58 H58F 109.5 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 109.5 . . ?
C91 B1 C71 101.3(11) . . ?
C91 B1 C61 113.9(12) . . ?
C71 B1 C61 115.0(13) . . ?
C91 B1 C81 113.0(13) . . ?
C71 B1 C81 113.2(12) . . ?
C61 B1 C81 101.1(11) . . ?
C62 C61 C66 110.6(15) . . ?
C62 C61 B1 121.2(14) . . ?
C66 C61 B1 127.2(14) . . ?
C61 C62 F62 118.3(15) . . ?
C61 C62 C63 125.5(16) . . ?
F62 C62 C63 116.2(14) . . ?
C64 C63 F64A 122.3(16) . . ?
C64 C63 C62 119.3(15) . . ?
F64A C63 C62 118.4(17) . . ?
C63 C64 F64 119.2(16) . . ?
C63 C64 C65 120.4(16) . . ?
F64 C64 C65 120.5(16) . . ?
F65 C65 C64 120.8(16) . . ?
F65 C65 C66 121.2(15) . . ?
C64 C65 C66 117.9(17) . . ?
F66 C66 C65 113.6(15) . . ?
F66 C66 C61 120.2(14) . . ?
C65 C66 C61 126.1(16) . . ?
C76 C71 C72 113.9(13) . . ?
C76 C71 B1 126.9(14) . . ?
C72 C71 B1 119.1(14) . . ?
F72 C72 C71 119.9(13) . . ?
F72 C72 C73 114.3(13) . . ?
C71 C72 C73 125.8(14) . . ?
F73 C73 C74 120.6(14) . . ?
F73 C73 C72 123.6(15) . . ?
C74 C73 C72 115.8(14) . . ?
C75 C74 F74 119.1(16) . . ?
C75 C74 C73 121.8(14) . . ?
F74 C74 C73 118.6(15) . . ?
F75 C75 C74 122.2(15) . . ?
F75 C75 C76 119.0(15) . . ?
C74 C75 C76 118.4(15) . . ?
F76 C76 C71 121.6(14) . . ?
F76 C76 C75 114.6(14) . . ?
C71 C76 C75 123.8(15) . . ?
C86 C81 C82 113.3(13) . . ?
C86 C81 B1 125.8(14) . . ?
C82 C81 B1 120.5(14) . . ?
F82 C82 C81 118.2(13) . . ?
F82 C82 C83 115.8(13) . . ?
C81 C82 C83 126.0(14) . . ?
C84 C83 F83 120.0(13) . . ?
C84 C83 C82 119.2(13) . . ?
F83 C83 C82 120.7(14) . . ?
F84 C84 C83 120.0(13) . . ?
F84 C84 C85 122.1(14) . . ?
C83 C84 C85 117.9(13) . . ?
C84 C85 F85 120.5(14) . . ?
C84 C85 C86 121.6(14) . . ?
F85 C85 C86 117.7(14) . . ?
F86 C86 C81 122.8(13) . . ?
F86 C86 C85 115.2(14) . . ?
C81 C86 C85 121.8(15) . . ?
C92 C91 C96 111.5(14) . . ?
C92 C91 B1 123.7(14) . . ?
C96 C91 B1 124.3(14) . . ?
F92 C92 C91 116.8(13) . . ?
F92 C92 C93 117.7(14) . . ?
C91 C92 C93 125.3(14) . . ?
C94 C93 F93 119.7(16) . . ?
C94 C93 C92 121.0(15) . . ?
F93 C93 C92 119.3(15) . . ?
C93 C94 C95 120.8(16) . . ?
C93 C94 F94 122.1(16) . . ?
C95 C94 F94 117.1(15) . . ?
F95 C95 C94 124.4(18) . . ?
F95 C95 C96 117(2) . . ?
C94 C95 C96 118.2(17) . . ?
F96 C96 C95 116.0(14) . . ?
F96 C96 C91 120.9(13) . . ?
C95 C96 C91 123.0(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 0(2) . . . . ?
C10 C1 C2 C16 -176.6(13) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C16 C2 C3 C4 178.4(13) . . . . ?
C2 C3 C4 C11 0(2) . . . . ?
C2 C3 C4 N1 176.7(12) . . . . ?
C24 N1 C4 C3 14(2) . . . . ?
U1 N1 C4 C3 -171.8(10) . . . . ?
C24 N1 C4 C11 -168.9(11) . . . . ?
U1 N1 C4 C11 5.5(16) . . . . ?
C36 N2 C5 C6 -12(2) . . . . ?
U1 N2 C5 C6 174.4(11) . . . . ?
C36 N2 C5 C12 172.0(12) . . . . ?
U1 N2 C5 C12 -1.6(17) . . . . ?
N2 C5 C6 C7 -179.3(13) . . . . ?
C12 C5 C6 C7 -3(2) . . . . ?
C5 C6 C7 C8 3(2) . . . . ?
C5 C6 C7 C20 -174.9(13) . . . . ?
C6 C7 C8 C13 -3(2) . . . . ?
C20 C7 C8 C13 174.5(13) . . . . ?
C2 C1 C10 C11 -3(2) . . . . ?
C2 C1 C10 C9 -178.6(13) . . . . ?
C14 C9 C10 C11 -109.0(16) . . . . ?
C13 C9 C10 C11 10(2) . . . . ?
C15 C9 C10 C11 126.3(15) . . . . ?
C14 C9 C10 C1 65.8(17) . . . . ?
C13 C9 C10 C1 -174.8(13) . . . . ?
C15 C9 C10 C1 -58.8(17) . . . . ?
C1 C10 C11 C4 5(2) . . . . ?
C9 C10 C11 C4 179.9(13) . . . . ?
C1 C10 C11 O1 -177.2(12) . . . . ?
C9 C10 C11 O1 -2(2) . . . . ?
C3 C4 C11 C10 -3(2) . . . . ?
N1 C4 C11 C10 179.3(13) . . . . ?
C3 C4 C11 O1 178.7(11) . . . . ?
N1 C4 C11 O1 1.1(15) . . . . ?
C12 O1 C11 C10 -4.9(17) . . . . ?
U1 O1 C11 C10 175.3(11) . . . . ?
C12 O1 C11 C4 173.3(11) . . . . ?
U1 O1 C11 C4 -6.5(14) . . . . ?
C11 O1 C12 C13 1.9(18) . . . . ?
U1 O1 C12 C13 -178.3(12) . . . . ?
C11 O1 C12 C5 -173.4(11) . . . . ?
U1 O1 C12 C5 6.4(14) . . . . ?
C6 C5 C12 C13 5(2) . . . . ?
N2 C5 C12 C13 -178.2(14) . . . . ?
C6 C5 C12 O1 -179.7(11) . . . . ?
N2 C5 C12 O1 -3.0(16) . . . . ?
O1 C12 C13 C8 -179.8(12) . . . . ?
C5 C12 C13 C8 -5(2) . . . . ?
O1 C12 C13 C9 8(2) . . . . ?
C5 C12 C13 C9 -177.2(14) . . . . ?
C7 C8 C13 C12 4(2) . . . . ?
C7 C8 C13 C9 176.4(13) . . . . ?
C14 C9 C13 C12 106.4(17) . . . . ?
C15 C9 C13 C12 -130.0(16) . . . . ?
C10 C9 C13 C12 -13(2) . . . . ?
C14 C9 C13 C8 -65.0(17) . . . . ?
C15 C9 C13 C8 58.7(17) . . . . ?
C10 C9 C13 C8 175.2(13) . . . . ?
C3 C2 C16 C17 -76.9(17) . . . . ?
C1 C2 C16 C17 99.8(16) . . . . ?
C3 C2 C16 C18 42.7(19) . . . . ?
C1 C2 C16 C18 -140.7(14) . . . . ?
C3 C2 C16 C19 161.2(14) . . . . ?
C1 C2 C16 C19 -22.2(19) . . . . ?
C6 C7 C20 C21 -176.2(14) . . . . ?
C8 C7 C20 C21 6(2) . . . . ?
C6 C7 C20 C22 59.5(17) . . . . ?
C8 C7 C20 C22 -117.8(15) . . . . ?
C6 C7 C20 C23 -55.5(17) . . . . ?
C8 C7 C20 C23 127.1(14) . . . . ?
C4 N1 C24 C25 90.2(16) . . . . ?
U1 N1 C24 C25 -84.9(14) . . . . ?
C4 N1 C24 C29 -94.9(15) . . . . ?
U1 N1 C24 C29 89.9(14) . . . . ?
C29 C24 C25 C26 -3(2) . . . . ?
N1 C24 C25 C26 172.2(13) . . . . ?
C29 C24 C25 C33 172.2(14) . . . . ?
N1 C24 C25 C33 -13(2) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C33 C25 C26 C27 -175.6(15) . . . . ?
C25 C26 C27 C28 3(3) . . . . ?
C26 C27 C28 C29 -1(3) . . . . ?
C27 C28 C29 C24 -2(2) . . . . ?
C27 C28 C29 C30 175.5(15) . . . . ?
C25 C24 C29 C28 4(2) . . . . ?
N1 C24 C29 C28 -171.0(14) . . . . ?
C25 C24 C29 C30 -173.5(14) . . . . ?
N1 C24 C29 C30 12(2) . . . . ?
C28 C29 C30 C31 -65.8(19) . . . . ?
C24 C29 C30 C31 111.3(15) . . . . ?
C28 C29 C30 C32 55.3(19) . . . . ?
C24 C29 C30 C32 -127.6(14) . . . . ?
C24 C25 C33 C35 146.6(16) . . . . ?
C26 C25 C33 C35 -39(2) . . . . ?
C24 C25 C33 C34 -86.5(19) . . . . ?
C26 C25 C33 C34 88.3(19) . . . . ?
C5 N2 C36 C37 -84.3(16) . . . . ?
U1 N2 C36 C37 90.2(13) . . . . ?
C5 N2 C36 C41 99.5(15) . . . . ?
U1 N2 C36 C41 -86.0(14) . . . . ?
C41 C36 C37 C38 3(2) . . . . ?
N2 C36 C37 C38 -173.2(12) . . . . ?
C41 C36 C37 C45 -174.6(14) . . . . ?
N2 C36 C37 C45 9(2) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C45 C37 C38 C39 178.5(13) . . . . ?
C37 C38 C39 C40 -3(2) . . . . ?
C38 C39 C40 C41 0(3) . . . . ?
C39 C40 C41 C36 4(2) . . . . ?
C39 C40 C41 C42 -172.2(15) . . . . ?
C37 C36 C41 C40 -5(2) . . . . ?
N2 C36 C41 C40 170.8(13) . . . . ?
C37 C36 C41 C42 170.5(14) . . . . ?
N2 C36 C41 C42 -14(2) . . . . ?
C40 C41 C42 C43 71.4(19) . . . . ?
C36 C41 C42 C43 -104.2(16) . . . . ?
C40 C41 C42 C44 -51.2(19) . . . . ?
C36 C41 C42 C44 133.2(16) . . . . ?
C36 C37 C45 C47 -109.0(18) . . . . ?
C38 C37 C45 C47 73.7(19) . . . . ?
C36 C37 C45 C46 127.2(18) . . . . ?
C38 C37 C45 C46 -50(2) . . . . ?
C50 Si1 C48 U1 -177.9(9) . . . . ?
C51 Si1 C48 U1 62.5(12) . . . . ?
C49 Si1 C48 U1 -57.5(12) . . . . ?
C57 C52 C53 C54 3(3) . . . . ?
C52 C53 C54 C55 -5(3) . . . . ?
C53 C54 C55 C56 6(4) . . . . ?
C53 C54 C55 C58 -172(2) . . . . ?
C54 C55 C56 C57 -4(4) . . . . ?
C58 C55 C56 C57 174(2) . . . . ?
C53 C52 C57 C56 -1(3) . . . . ?
C55 C56 C57 C52 2(4) . . . . ?
C91 B1 C61 C62 -55.9(18) . . . . ?
C71 B1 C61 C62 -172.1(13) . . . . ?
C81 B1 C61 C62 65.6(17) . . . . ?
C91 B1 C61 C66 136.3(15) . . . . ?
C71 B1 C61 C66 20(2) . . . . ?
C81 B1 C61 C66 -102.3(16) . . . . ?
C66 C61 C62 F62 176.6(12) . . . . ?
B1 C61 C62 F62 7(2) . . . . ?
C66 C61 C62 C63 -5(2) . . . . ?
B1 C61 C62 C63 -174.5(14) . . . . ?
C61 C62 C63 C64 3(2) . . . . ?
F62 C62 C63 C64 -178.4(13) . . . . ?
C61 C62 C63 F64A -179.9(13) . . . . ?
F62 C62 C63 F64A -1(2) . . . . ?
F64A C63 C64 F64 2(2) . . . . ?
C62 C63 C64 F64 179.2(13) . . . . ?
F64A C63 C64 C65 -178.5(13) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C63 C64 C65 F65 179.0(14) . . . . ?
F64 C64 C65 F65 -2(2) . . . . ?
C63 C64 C65 C66 2(2) . . . . ?
F64 C64 C65 C66 -178.2(13) . . . . ?
F65 C65 C66 F66 2(2) . . . . ?
C64 C65 C66 F66 178.3(13) . . . . ?
F65 C65 C66 C61 178.3(14) . . . . ?
C64 C65 C66 C61 -5(2) . . . . ?
C62 C61 C66 F66 -177.6(12) . . . . ?
B1 C61 C66 F66 -9(2) . . . . ?
C62 C61 C66 C65 6(2) . . . . ?
B1 C61 C66 C65 175.0(14) . . . . ?
C91 B1 C71 C76 102.4(17) . . . . ?
C61 B1 C71 C76 -134.3(16) . . . . ?
C81 B1 C71 C76 -19(2) . . . . ?
C91 B1 C71 C72 -73.9(17) . . . . ?
C61 B1 C71 C72 49.4(19) . . . . ?
C81 B1 C71 C72 164.8(13) . . . . ?
C76 C71 C72 F72 -177.2(14) . . . . ?
B1 C71 C72 F72 0(2) . . . . ?
C76 C71 C72 C73 2(2) . . . . ?
B1 C71 C72 C73 178.8(15) . . . . ?
F72 C72 C73 F73 -1(2) . . . . ?
C71 C72 C73 F73 179.2(15) . . . . ?
F72 C72 C73 C74 -179.8(14) . . . . ?
C71 C72 C73 C74 1(2) . . . . ?
F73 C73 C74 C75 175.3(15) . . . . ?
C72 C73 C74 C75 -6(2) . . . . ?
F73 C73 C74 F74 4(2) . . . . ?
C72 C73 C74 F74 -178.0(13) . . . . ?
F74 C74 C75 F75 -6(2) . . . . ?
C73 C74 C75 F75 -177.9(15) . . . . ?
F74 C74 C75 C76 180.0(14) . . . . ?
C73 C74 C75 C76 8(3) . . . . ?
C72 C71 C76 F76 179.2(14) . . . . ?
B1 C71 C76 F76 3(3) . . . . ?
C72 C71 C76 C75 0(2) . . . . ?
B1 C71 C76 C75 -176.5(15) . . . . ?
F75 C75 C76 F76 2(2) . . . . ?
C74 C75 C76 F76 175.7(14) . . . . ?
F75 C75 C76 C71 -179.0(15) . . . . ?
C74 C75 C76 C71 -5(3) . . . . ?
C91 B1 C81 C86 22(2) . . . . ?
C71 B1 C81 C86 136.1(15) . . . . ?
C61 B1 C81 C86 -100.4(17) . . . . ?
C91 B1 C81 C82 -166.5(14) . . . . ?
C71 B1 C81 C82 -52(2) . . . . ?
C61 B1 C81 C82 71.4(16) . . . . ?
C86 C81 C82 F82 174.9(13) . . . . ?
B1 C81 C82 F82 2(2) . . . . ?
C86 C81 C82 C83 -2(2) . . . . ?
B1 C81 C82 C83 -174.5(14) . . . . ?
F82 C82 C83 C84 -176.2(14) . . . . ?
C81 C82 C83 C84 0(3) . . . . ?
F82 C82 C83 F83 2(2) . . . . ?
C81 C82 C83 F83 178.7(14) . . . . ?
F83 C83 C84 F84 2(2) . . . . ?
C82 C83 C84 F84 -179.3(14) . . . . ?
F83 C83 C84 C85 -180.0(13) . . . . ?
C82 C83 C84 C85 -2(2) . . . . ?
F84 C84 C85 F85 -3(2) . . . . ?
C83 C84 C85 F85 179.0(14) . . . . ?
F84 C84 C85 C86 -178.1(13) . . . . ?
C83 C84 C85 C86 4(2) . . . . ?
C82 C81 C86 F86 179.2(13) . . . . ?
B1 C81 C86 F86 -8(2) . . . . ?
C82 C81 C86 C85 4(2) . . . . ?
B1 C81 C86 C85 176.7(14) . . . . ?
C84 C85 C86 F86 178.8(13) . . . . ?
F85 C85 C86 F86 4(2) . . . . ?
C84 C85 C86 C81 -6(2) . . . . ?
F85 C85 C86 C81 179.2(13) . . . . ?
C71 B1 C91 C92 -67.1(17) . . . . ?
C61 B1 C91 C92 168.9(13) . . . . ?
C81 B1 C91 C92 54.3(18) . . . . ?
C71 B1 C91 C96 104.1(15) . . . . ?
C61 B1 C91 C96 -19.9(19) . . . . ?
C81 B1 C91 C96 -134.5(14) . . . . ?
C96 C91 C92 F92 -178.1(11) . . . . ?
B1 C91 C92 F92 -6(2) . . . . ?
C96 C91 C92 C93 -3(2) . . . . ?
B1 C91 C92 C93 169.4(14) . . . . ?
F92 C92 C93 C94 176.8(14) . . . . ?
C91 C92 C93 C94 2(2) . . . . ?
F92 C92 C93 F93 -4(2) . . . . ?
C91 C92 C93 F93 -179.2(13) . . . . ?
F93 C93 C94 C95 -179.3(15) . . . . ?
C92 C93 C94 C95 0(3) . . . . ?
F93 C93 C94 F94 2(2) . . . . ?
C92 C93 C94 F94 -179.0(13) . . . . ?
C93 C94 C95 F95 178.0(17) . . . . ?
F94 C94 C95 F95 -3(3) . . . . ?
C93 C94 C95 C96 0(3) . . . . ?
F94 C94 C95 C96 179.1(14) . . . . ?
F95 C95 C96 F96 3(2) . . . . ?
C94 C95 C96 F96 -178.9(14) . . . . ?
F95 C95 C96 C91 -179.7(14) . . . . ?
C94 C95 C96 C91 -2(2) . . . . ?
C92 C91 C96 F96 180.0(12) . . . . ?
B1 C91 C96 F96 8(2) . . . . ?
C92 C91 C96 C95 3(2) . . . . ?
B1 C91 C96 C95 -169.3(14) . . . . ?

_refine_diff_density_max         1.160
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.118



# start Validation Reply Form
_vrf_RINTA01_XA2_U_R_PhMe_cation 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: High angle data has some noise in it as this was a weakly-
diffracting crystal. 
;
_vrf_PLAT342_XA2_U_R_PhMe_cation 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02227 Ang.  
RESPONSE: One carbon of an isopropyl group is larger than others; 
attempts to model disorder were not successful. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_XA2_U_R_PhH_cation
_database_code_depnum_ccdc_archive 'CCDC 1848272'
loop_
_audit_author_name
_audit_author_address
'Hilary A Jenkins'
;McMaster University
Canada
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H79 N2 O Si U, B C24 F20, 2(C6 H6)'
_chemical_formula_sum            'C93 H91 B F20 N2 O Si U'
_chemical_formula_weight         1909.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.916(3)
_cell_length_b                   17.437(4)
_cell_length_c                   19.155(4)
_cell_angle_alpha                95.996(3)
_cell_angle_beta                 111.194(3)
_cell_angle_gamma                95.687(3)
_cell_volume                     4262.7(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.5765
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65558
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.521
_diffrn_reflns_theta_min         1.525
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15069
_reflns_number_total             17563
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         17563
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+2.4635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C16 \\sim C18-C16 \\sim C19-C16 \\sim C17A-C16 \\sim C18A-C16 \\sim
C19A-C16 \\sim C17B-C16 ~
 C18B-C16 \\sim C19B-C16
 with sigma of 0.003
 C17-C18 \\sim C18-C19 \\sim C19-C17 \\sim C17A-C18A \\sim C18A-C19A \\sim
C19A-C17A \\sim C17B-C18B ~
 C18B-C19B \\sim C19B-C17B
 with sigma of 0.003
 C21-C20 \\sim C22-C20 \\sim C23-C20 \\sim C21A-C20 \\sim C22A-C20 \\sim
C23A-C20 \\sim C21B-C20 ~
 C22B-C20 \\sim C23B-C20
 with sigma of 0.003
 C21-C22 \\sim C22-C23 \\sim C23-C21 \\sim C21A-C22A \\sim C22A-C23A \\sim
C23A-C21A \\sim C21B-C22B ~
 C22B-C23B \\sim C23B-C21B
 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
Uanis(C18B) = Uanis(C17)
Uanis(C19) = Uanis(C18A)
Uanis(C19A) = Uanis(C17B)
Uanis(C18A) = Uanis(C19B)
Uanis(C18) = Uanis(C17A)
Uanis(C19) = Uanis(C18) = Uanis(C17)
Uanis(C18B) = Uanis(C17B) = Uanis(C19B)
Uanis(C19A) = Uanis(C18A) = Uanis(C17A)
Uanis(C22A) = Uanis(C23B) = Uanis(C23A) = Uanis(C22) = Uanis(C21A)
Uanis(C23) = Uanis(C21B)
Uanis(C22B) = Uanis(C21)
4. Rigid body (RIGU) restrains
 C37, C45, C47, C46
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
5. Others
 1*[Sof(C17)+Sof(H17D)+Sof(H17E)+Sof(H17F)+Sof(C18)+Sof(H18D)+Sof(H18E)+
 Sof(H18F)+Sof(C19)+Sof(H19D)+Sof(H19E)+Sof(H19F)]+1*[Sof(C17A)+Sof(H17A)+
 Sof(H17B)+Sof(H17C)+Sof(C18A)+Sof(H18A)+Sof(H18B)+Sof(H18C)+Sof(C19A)+
 Sof(H19A)+Sof(H19B)+Sof(H19C)]+1*[Sof(C17B)+Sof(H17G)+Sof(H17H)+Sof(H17I)+
 Sof(C18B)+Sof(H18G)+Sof(H18H)+Sof(H18I)+Sof(C19B)+Sof(H19G)+Sof(H19H)+
 Sof(H19I)]=1 with esd of 0.00001
 1*[Sof(C21)+Sof(H21A)+Sof(H21B)+Sof(H21C)+Sof(C22)+Sof(H22A)+Sof(H22B)+
 Sof(H22C)+Sof(C23)+Sof(H23A)+Sof(H23B)+Sof(H23C)]+1*[Sof(C21A)+Sof(H21D)+
 Sof(H21E)+Sof(H21F)+Sof(C22A)+Sof(H22D)+Sof(H22E)+Sof(H22F)+Sof(C23A)+
 Sof(H23D)+Sof(H23E)+Sof(H23F)]+1*[Sof(C21B)+Sof(H21G)+Sof(H21H)+Sof(H21I)+
 Sof(C22B)+Sof(H22G)+Sof(H22H)+Sof(H22I)+Sof(C23B)+Sof(H23G)+Sof(H23H)+
 Sof(H23I)]=1 with esd of 0.00001
 Sof(C17)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18)=Sof(H18D)=Sof(H18E)=Sof(H18F)=
 Sof(C19)=Sof(H19D)=Sof(H19E)=Sof(H19F)=FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(2)
 Sof(C17B)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C18B)=Sof(H18G)=Sof(H18H)=
 Sof(H18I)=Sof(C19B)=Sof(H19G)=Sof(H19H)=Sof(H19I)=FVAR(3)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(4)
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=FVAR(5)
 Sof(C21B)=Sof(H21G)=Sof(H21H)=Sof(H21I)=Sof(C22B)=Sof(H22G)=Sof(H22H)=
 Sof(H22I)=Sof(C23B)=Sof(H23G)=Sof(H23H)=Sof(H23I)=FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45)
6.b Me refined with riding coordinates:
 C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C17(H17D,H17E,H17F),
 C18(H18D,H18E,H18F), C19(H19D,H19E,H19F), C21A(H21D,H21E,H21F), C22A(H22D,H22E,
 H22F), C23A(H23D,H23E,H23F), C17B(H17G,H17H,H17I), C18B(H18G,H18H,H18I),
 C19B(H19G,H19H,H19I), C21B(H21G,H21H,H21I), C22B(H22G,H22H,H22I), C23B(H23G,
 H23H,H23I)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88),
 C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.39832(2) 0.19695(2) 0.27325(2) 0.01969(4) Uani 1 1 d . . . . .
Si1 Si 0.37122(7) 0.05433(5) 0.09377(5) 0.03218(19) Uani 1 1 d . . . . .
O1 O 0.41158(13) 0.26415(10) 0.17083(10) 0.0202(4) Uani 1 1 d . . . . .
N1 N 0.55989(17) 0.24820(13) 0.28896(13) 0.0210(5) Uani 1 1 d . . . . .
N2 N 0.25485(16) 0.24148(13) 0.20449(12) 0.0203(5) Uani 1 1 d . . . . .
C1 C 0.6223(2) 0.35939(16) 0.12367(17) 0.0267(6) Uani 1 1 d . . . . .
H1 H 0.634169 0.383872 0.084894 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7078(2) 0.35451(17) 0.18929(18) 0.0288(7) Uani 1 1 d . . . . .
C3 C 0.6896(2) 0.31709(17) 0.24504(17) 0.0280(6) Uani 1 1 d . . . . .
H3 H 0.746846 0.312407 0.289454 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5896(2) 0.28648(15) 0.23713(16) 0.0216(6) Uani 1 1 d . . . . .
C5 C 0.2368(2) 0.27540(15) 0.13839(15) 0.0210(6) Uani 1 1 d . . . . .
C6 C 0.1447(2) 0.29536(16) 0.09046(16) 0.0248(6) Uani 1 1 d . . . . .
H6 H 0.083950 0.288034 0.102088 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1402(2) 0.32626(17) 0.02497(16) 0.0278(6) Uani 1 1 d . . . . .
C8 C 0.2308(2) 0.33891(17) 0.01000(16) 0.0262(6) Uani 1 1 d . . . . .
H8 H 0.227706 0.360174 -0.034323 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4255(2) 0.33216(16) 0.04046(15) 0.0220(6) Uani 1 1 d . . . . .
C10 C 0.5200(2) 0.32961(15) 0.11304(16) 0.0222(6) Uani 1 1 d . . . . .
C11 C 0.5088(2) 0.29502(15) 0.17111(15) 0.0194(6) Uani 1 1 d . . . . .
C12 C 0.3241(2) 0.28919(15) 0.11952(15) 0.0200(6) Uani 1 1 d . . . . .
C13 C 0.3260(2) 0.32148(15) 0.05778(15) 0.0220(6) Uani 1 1 d . . . . .
C14 C 0.4360(2) 0.40940(18) 0.01051(17) 0.0312(7) Uani 1 1 d . . . . .
H14A H 0.439974 0.452746 0.048858 0.047 Uiso 1 1 calc R U . . .
H14B H 0.375330 0.409644 -0.035815 0.047 Uiso 1 1 calc R U . . .
H14C H 0.499516 0.415223 -0.000675 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4189(2) 0.26432(18) -0.02024(17) 0.0340(7) Uani 1 1 d . . . . .
H15A H 0.484126 0.268361 -0.029204 0.051 Uiso 1 1 calc R U . . .
H15B H 0.360783 0.266809 -0.067454 0.051 Uiso 1 1 calc R U . . .
H15C H 0.407658 0.214634 -0.002675 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8184(2) 0.38758(16) 0.19864(15) 0.0422(8) Uani 1 1 d D . . . .
C20 C 0.0364(2) 0.34204(16) -0.03197(16) 0.0386(8) Uani 1 1 d D . . . .
C24 C 0.1757(2) 0.23454(16) 0.23659(15) 0.0202(6) Uani 1 1 d . . . . .
C25 C 0.0933(2) 0.17209(16) 0.20813(16) 0.0245(6) Uani 1 1 d . . . . .
C26 C 0.0274(2) 0.16222(18) 0.24793(18) 0.0323(7) Uani 1 1 d . . . . .
H26 H -0.028423 0.120109 0.230069 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0419(2) 0.21212(19) 0.31221(18) 0.0348(7) Uani 1 1 d . . . . .
H27 H -0.002121 0.202913 0.339483 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1200(2) 0.27592(19) 0.33785(17) 0.0327(7) Uani 1 1 d . . . . .
H28 H 0.127365 0.311378 0.381258 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1878(2) 0.28823(17) 0.30023(16) 0.0258(6) Uani 1 1 d . . . . .
C30 C 0.2688(3) 0.36128(19) 0.32682(19) 0.0377(8) Uani 1 1 d . . . . .
H30 H 0.332475 0.346743 0.319188 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3021(4) 0.3952(2) 0.4099(2) 0.0743(15) Uani 1 1 d . . . . .
H31A H 0.244305 0.417407 0.418038 0.111 Uiso 1 1 calc R U . . .
H31B H 0.362202 0.436166 0.424056 0.111 Uiso 1 1 calc R U . . .
H31C H 0.321189 0.353916 0.441160 0.111 Uiso 1 1 calc R U . . .
C32 C 0.2328(4) 0.4233(2) 0.2796(2) 0.0717(14) Uani 1 1 d . . . . .
H32A H 0.211696 0.402073 0.225951 0.108 Uiso 1 1 calc R U . . .
H32B H 0.289622 0.466895 0.293379 0.108 Uiso 1 1 calc R U . . .
H32C H 0.173291 0.441820 0.288434 0.108 Uiso 1 1 calc R U . . .
C33 C 0.0739(2) 0.11631(18) 0.13612(17) 0.0327(7) Uani 1 1 d . . . . .
H33 H 0.126891 0.134237 0.115068 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0858(3) 0.03283(19) 0.1507(2) 0.0388(8) Uani 1 1 d . . . . .
H34A H 0.151671 0.032630 0.193024 0.058 Uiso 1 1 calc R U . . .
H34B H 0.085762 0.001398 0.105216 0.058 Uiso 1 1 calc R U . . .
H34C H 0.027676 0.010788 0.163384 0.058 Uiso 1 1 calc R U . . .
C35 C -0.0349(3) 0.1183(2) 0.0760(2) 0.0522(10) Uani 1 1 d . . . . .
H35A H -0.088526 0.098029 0.093949 0.078 Uiso 1 1 calc R U . . .
H35B H -0.042913 0.086059 0.028574 0.078 Uiso 1 1 calc R U . . .
H35C H -0.042321 0.172162 0.067132 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6438(2) 0.23966(16) 0.35817(16) 0.0235(6) Uani 1 1 d . . . . .
C37 C 0.6695(2) 0.2958(2) 0.42266(19) 0.0388(7) Uani 1 1 d . . . . .
C38 C 0.7473(3) 0.2835(2) 0.48911(19) 0.0460(9) Uani 1 1 d . . . . .
H38 H 0.764695 0.319721 0.534000 0.055 Uiso 1 1 calc R U . . .
C39 C 0.7997(2) 0.2202(2) 0.49128(19) 0.0432(9) Uani 1 1 d . . . . .
H39 H 0.852611 0.213306 0.537202 0.052 Uiso 1 1 calc R U . . .
C40 C 0.7752(2) 0.1673(2) 0.42717(18) 0.0352(7) Uani 1 1 d . . . . .
H40 H 0.812338 0.124159 0.429168 0.042 Uiso 1 1 calc R U . . .
C41 C 0.6973(2) 0.17521(17) 0.35907(16) 0.0252(6) Uani 1 1 d . . . . .
C42 C 0.6763(2) 0.11699(17) 0.28872(17) 0.0290(7) Uani 1 1 d . . . . .
H42 H 0.612461 0.128115 0.248002 0.035 Uiso 1 1 calc R U . . .
C43 C 0.6555(3) 0.03251(18) 0.3005(2) 0.0378(8) Uani 1 1 d . . . . .
H43A H 0.720750 0.016719 0.332720 0.057 Uiso 1 1 calc R U . . .
H43B H 0.627798 -0.001399 0.251343 0.057 Uiso 1 1 calc R U . . .
H43C H 0.604780 0.028050 0.324931 0.057 Uiso 1 1 calc R U . . .
C44 C 0.7659(3) 0.1263(2) 0.2606(2) 0.0388(8) Uani 1 1 d . . . . .
H44A H 0.778527 0.180331 0.252386 0.058 Uiso 1 1 calc R U . . .
H44B H 0.747536 0.091190 0.212812 0.058 Uiso 1 1 calc R U . . .
H44C H 0.828944 0.113433 0.298450 0.058 Uiso 1 1 calc R U . . .
C45 C 0.6200(3) 0.3702(2) 0.4203(2) 0.0643(9) Uani 1 1 d . . . . .
H45 H 0.550695 0.360808 0.377316 0.077 Uiso 1 1 calc R U . . .
C46 C 0.6886(4) 0.4371(3) 0.4077(3) 0.0783(12) Uani 1 1 d . . . . .
H46A H 0.757110 0.446325 0.449127 0.118 Uiso 1 1 calc R U . . .
H46B H 0.655843 0.484389 0.406408 0.118 Uiso 1 1 calc R U . . .
H46C H 0.696918 0.423317 0.359475 0.118 Uiso 1 1 calc R U . . .
C47 C 0.6040(5) 0.3958(3) 0.4938(3) 0.0944(16) Uani 1 1 d . . . . .
H47A H 0.573992 0.350577 0.509388 0.142 Uiso 1 1 calc R U . . .
H47B H 0.556627 0.434915 0.485516 0.142 Uiso 1 1 calc R U . . .
H47C H 0.671282 0.418413 0.533627 0.142 Uiso 1 1 calc R U . . .
C48 C 0.3808(2) 0.07876(18) 0.19393(17) 0.0277(6) Uani 1 1 d . . . . .
C49 C 0.2585(3) 0.0940(2) 0.02851(17) 0.0381(8) Uani 1 1 d . . . . .
H49A H 0.193540 0.067761 0.029609 0.057 Uiso 1 1 calc R U . . .
H49B H 0.257466 0.084868 -0.023130 0.057 Uiso 1 1 calc R U . . .
H49C H 0.265284 0.150090 0.044773 0.057 Uiso 1 1 calc R U . . .
C50 C 0.3475(3) -0.0538(2) 0.0625(2) 0.0511(10) Uani 1 1 d . . . . .
H50A H 0.404308 -0.077380 0.096134 0.077 Uiso 1 1 calc R U . . .
H50B H 0.344573 -0.064491 0.010486 0.077 Uiso 1 1 calc R U . . .
H50C H 0.281270 -0.075941 0.064640 0.077 Uiso 1 1 calc R U . . .
C51 C 0.4965(2) 0.09165(19) 0.08466(18) 0.0366(7) Uani 1 1 d . . . . .
H51A H 0.514999 0.147605 0.103867 0.055 Uiso 1 1 calc R U . . .
H51B H 0.488049 0.082831 0.031267 0.055 Uiso 1 1 calc R U . . .
H51C H 0.551882 0.064021 0.114089 0.055 Uiso 1 1 calc R U . . .
C52 C 0.4384(3) 0.06254(19) 0.38170(18) 0.0350(7) Uani 1 1 d . . . . .
H52 H 0.467723 0.018869 0.368839 0.042 Uiso 1 1 calc R U . . .
C53 C 0.3319(2) 0.06034(18) 0.35235(17) 0.0325(7) Uani 1 1 d . . . . .
H53 H 0.288541 0.015447 0.319456 0.039 Uiso 1 1 calc R U . . .
C54 C 0.2882(2) 0.1232(2) 0.37060(17) 0.0351(8) Uani 1 1 d . . . . .
H54 H 0.214740 0.121945 0.350228 0.042 Uiso 1 1 calc R U . . .
C55 C 0.3525(3) 0.1885(2) 0.41915(17) 0.0394(8) Uani 1 1 d . . . . .
H55 H 0.323181 0.231944 0.432469 0.047 Uiso 1 1 calc R U . . .
C56 C 0.4591(3) 0.1898(2) 0.44787(18) 0.0414(8) Uani 1 1 d . . . . .
H56 H 0.502961 0.234536 0.480783 0.050 Uiso 1 1 calc R U . . .
C57 C 0.5029(3) 0.1268(2) 0.42927(18) 0.0388(8) Uani 1 1 d . . . . .
H57 H 0.576341 0.127908 0.449051 0.047 Uiso 1 1 calc R U . . .
H48A H 0.433(3) 0.055(2) 0.226(2) 0.048(10) Uiso 1 1 d . . . . .
H48B H 0.320(3) 0.050(2) 0.1955(19) 0.047(10) Uiso 1 1 d . . . . .
C17A C 0.8962(7) 0.3865(6) 0.2797(3) 0.0485(10) Uani 0.319(3) 1 d D . P A 1
H17A H 0.966354 0.407921 0.284275 0.073 Uiso 0.319(3) 1 calc R U P A 1
H17B H 0.875950 0.418120 0.316072 0.073 Uiso 0.319(3) 1 calc R U P A 1
H17C H 0.895645 0.332704 0.290363 0.073 Uiso 0.319(3) 1 calc R U P A 1
C18A C 0.8134(8) 0.4736(3) 0.1875(6) 0.0485(10) Uani 0.319(3) 1 d D . P A 1
H18A H 0.882278 0.498906 0.192792 0.073 Uiso 0.319(3) 1 calc R U P A 1
H18B H 0.762793 0.476277 0.136912 0.073 Uiso 0.319(3) 1 calc R U P A 1
H18C H 0.791939 0.500413 0.225856 0.073 Uiso 0.319(3) 1 calc R U P A 1
C19A C 0.8607(8) 0.3487(5) 0.1426(5) 0.0485(10) Uani 0.319(3) 1 d D . P A 1
H19A H 0.931655 0.374107 0.153486 0.073 Uiso 0.319(3) 1 calc R U P A 1
H19B H 0.861616 0.293339 0.147579 0.073 Uiso 0.319(3) 1 calc R U P A 1
H19C H 0.815901 0.353603 0.090845 0.073 Uiso 0.319(3) 1 calc R U P A 1
C21 C -0.0401(3) 0.3595(3) 0.0055(3) 0.0625(16) Uani 0.793(3) 1 d D . P B 1
H21A H -0.050698 0.316405 0.032221 0.094 Uiso 0.793(3) 1 calc R U P B 1
H21B H -0.012212 0.407821 0.041628 0.094 Uiso 0.793(3) 1 calc R U P B 1
H21C H -0.106850 0.365345 -0.033307 0.094 Uiso 0.793(3) 1 calc R U P B 1
C22 C -0.0105(4) 0.2685(3) -0.0905(3) 0.0701(18) Uani 0.793(3) 1 d D . P B 1
H22A H 0.038126 0.256626 -0.115037 0.105 Uiso 0.793(3) 1 calc R U P B 1
H22B H -0.023478 0.224756 -0.065243 0.105 Uiso 0.793(3) 1 calc R U P B 1
H22C H -0.076347 0.276904 -0.128664 0.105 Uiso 0.793(3) 1 calc R U P B 1
C23 C 0.0518(3) 0.4096(3) -0.0733(3) 0.0555(15) Uani 0.793(3) 1 d D . P B 1
H23A H 0.101074 0.399116 -0.097671 0.083 Uiso 0.793(3) 1 calc R U P B 1
H23B H -0.015175 0.415380 -0.111802 0.083 Uiso 0.793(3) 1 calc R U P B 1
H23C H 0.079463 0.457856 -0.036867 0.083 Uiso 0.793(3) 1 calc R U P B 1
C17 C 0.8911(6) 0.4082(4) 0.2826(2) 0.0485(10) Uani 0.478(3) 1 d D . P A 2
H17D H 0.961027 0.429134 0.286273 0.073 Uiso 0.478(3) 1 calc R U P A 2
H17E H 0.864064 0.447342 0.308090 0.073 Uiso 0.478(3) 1 calc R U P A 2
H17F H 0.894401 0.361187 0.306798 0.073 Uiso 0.478(3) 1 calc R U P A 2
C18 C 0.8278(6) 0.4588(3) 0.1592(4) 0.0485(10) Uani 0.478(3) 1 d D . P A 2
H18D H 0.901253 0.475510 0.168514 0.073 Uiso 0.478(3) 1 calc R U P A 2
H18E H 0.788298 0.444812 0.104602 0.073 Uiso 0.478(3) 1 calc R U P A 2
H18F H 0.799797 0.501425 0.179415 0.073 Uiso 0.478(3) 1 calc R U P A 2
C19 C 0.8585(6) 0.3207(4) 0.1625(4) 0.0485(10) Uani 0.478(3) 1 d D . P A 2
H19D H 0.929707 0.338165 0.166592 0.073 Uiso 0.478(3) 1 calc R U P A 2
H19E H 0.857998 0.275623 0.188999 0.073 Uiso 0.478(3) 1 calc R U P A 2
H19F H 0.813130 0.305915 0.108974 0.073 Uiso 0.478(3) 1 calc R U P A 2
C21A C 0.0052(19) 0.4021(13) 0.0165(12) 0.0701(18) Uani 0.140(3) 1 d D . P B 2
H21D H 0.003052 0.380861 0.061422 0.105 Uiso 0.140(3) 1 calc R U P B 2
H21E H 0.056353 0.449675 0.032372 0.105 Uiso 0.140(3) 1 calc R U P B 2
H21F H -0.063731 0.414372 -0.013000 0.105 Uiso 0.140(3) 1 calc R U P B 2
C22A C -0.0465(15) 0.2699(9) -0.0584(14) 0.0701(18) Uani 0.140(3) 1 d D . P B 2
H22D H -0.049162 0.247252 -0.014359 0.105 Uiso 0.140(3) 1 calc R U P B 2
H22E H -0.114477 0.284683 -0.086535 0.105 Uiso 0.140(3) 1 calc R U P B 2
H22F H -0.029037 0.231554 -0.091404 0.105 Uiso 0.140(3) 1 calc R U P B 2
C23A C 0.039(2) 0.3763(15) -0.1013(9) 0.0701(18) Uani 0.140(3) 1 d D . P B 2
H23D H 0.092336 0.422786 -0.085106 0.105 Uiso 0.140(3) 1 calc R U P B 2
H23E H 0.056430 0.337572 -0.134120 0.105 Uiso 0.140(3) 1 calc R U P B 2
H23F H -0.029010 0.390702 -0.129251 0.105 Uiso 0.140(3) 1 calc R U P B 2
C17B C 0.8827(10) 0.4404(7) 0.2740(4) 0.0485(10) Uani 0.203(3) 1 d D . P A 3
H17G H 0.951981 0.458665 0.274710 0.073 Uiso 0.203(3) 1 calc R U P A 3
H17H H 0.847432 0.485338 0.279404 0.073 Uiso 0.203(3) 1 calc R U P A 3
H17I H 0.889653 0.410991 0.316038 0.073 Uiso 0.203(3) 1 calc R U P A 3
C18B C 0.8114(12) 0.4350(7) 0.1338(6) 0.0485(10) Uani 0.203(3) 1 d D . P A 3
H18G H 0.881770 0.456643 0.138855 0.073 Uiso 0.203(3) 1 calc R U P A 3
H18H H 0.776929 0.400806 0.085004 0.073 Uiso 0.203(3) 1 calc R U P A 3
H18I H 0.771201 0.477504 0.136225 0.073 Uiso 0.203(3) 1 calc R U P A 3
C19B C 0.8780(11) 0.3194(6) 0.1904(8) 0.0485(10) Uani 0.203(3) 1 d D . P A 3
H19G H 0.949081 0.340070 0.196333 0.073 Uiso 0.203(3) 1 calc R U P A 3
H19H H 0.880667 0.286678 0.229477 0.073 Uiso 0.203(3) 1 calc R U P A 3
H19I H 0.842203 0.288150 0.140211 0.073 Uiso 0.203(3) 1 calc R U P A 3
C21B C -0.0564(18) 0.296(2) -0.023(2) 0.0555(15) Uani 0.067(3) 1 d D . P B 3
H21G H -0.053725 0.240333 -0.031801 0.083 Uiso 0.067(3) 1 calc R U P B 3
H21H H -0.053784 0.310814 0.028811 0.083 Uiso 0.067(3) 1 calc R U P B 3
H21I H -0.121217 0.308389 -0.059262 0.083 Uiso 0.067(3) 1 calc R U P B 3
C22B C 0.028(3) 0.321(3) -0.1135(7) 0.0625(16) Uani 0.067(3) 1 d D . P B 3
H22G H 0.031759 0.265374 -0.123619 0.094 Uiso 0.067(3) 1 calc R U P B 3
H22H H -0.038366 0.332667 -0.148219 0.094 Uiso 0.067(3) 1 calc R U P B 3
H22I H 0.085684 0.351651 -0.120934 0.094 Uiso 0.067(3) 1 calc R U P B 3
C23B C 0.031(3) 0.4288(6) -0.018(2) 0.0701(18) Uani 0.067(3) 1 d D . P B 3
H23G H 0.089828 0.459052 -0.023343 0.105 Uiso 0.067(3) 1 calc R U P B 3
H23H H -0.034583 0.440385 -0.054157 0.105 Uiso 0.067(3) 1 calc R U P B 3
H23I H 0.032850 0.442809 0.033915 0.105 Uiso 0.067(3) 1 calc R U P B 3
F1 F -0.09357(17) 0.45616(12) 0.58230(15) 0.0681(7) Uani 1 1 d . . . . .
F2 F 0.53712(16) 0.50664(12) 0.74448(13) 0.0589(6) Uani 1 1 d . . . . .
F3 F 0.50167(17) 0.40860(13) 0.61421(13) 0.0575(6) Uani 1 1 d . . . . .
F4 F 0.35948(15) 0.28315(10) 0.57045(10) 0.0398(4) Uani 1 1 d . . . . .
F5 F 0.37027(12) 0.15004(10) 0.64164(9) 0.0321(4) Uani 1 1 d . . . . .
F6 F 0.35272(14) 0.02849(10) 0.53875(10) 0.0378(4) Uani 1 1 d . . . . .
F7 F 0.16754(15) -0.02448(10) 0.42317(11) 0.0412(5) Uani 1 1 d . . . . .
F8 F 0.00107(14) 0.05295(11) 0.40876(10) 0.0435(5) Uani 1 1 d . . . . .
F9 F 0.01884(13) 0.17787(10) 0.50415(10) 0.0367(4) Uani 1 1 d . . . . .
F10 F 0.14705(15) 0.32043(11) 0.52244(10) 0.0419(5) Uani 1 1 d . . . . .
F11 F 0.00889(19) 0.41861(12) 0.48764(13) 0.0642(6) Uani 1 1 d . . . . .
F12 F -0.05932(17) 0.38625(13) 0.70717(14) 0.0630(6) Uani 1 1 d . . . . .
F13 F 0.07337(15) 0.28474(11) 0.74050(11) 0.0436(5) Uani 1 1 d . . . . .
F14 F 0.02706(14) 0.14169(11) 0.64445(10) 0.0401(4) Uani 1 1 d . . . . .
F15 F 0.01126(17) 0.03753(12) 0.73251(12) 0.0535(6) Uani 1 1 d . . . . .
F16 F 0.18268(19) 0.01321(11) 0.84852(11) 0.0551(6) Uani 1 1 d . . . . .
F17 F 0.37114(17) 0.09872(11) 0.87513(10) 0.0490(5) Uani 1 1 d . . . . .
F18 F 0.38830(14) 0.20741(11) 0.79126(10) 0.0379(4) Uani 1 1 d . . . . .
F19 F 0.28661(14) 0.34501(11) 0.79172(10) 0.0387(4) Uani 1 1 d . . . . .
F20 F 0.42996(16) 0.47010(12) 0.83399(11) 0.0528(5) Uani 1 1 d . . . . .
C58 C 0.2079(2) 0.18258(17) 0.71401(16) 0.0278(6) Uani 1 1 d . . . . .
C59 C 0.2921(2) 0.16797(17) 0.77408(17) 0.0305(7) Uani 1 1 d . . . . .
C60 C 0.2846(3) 0.11098(19) 0.81917(17) 0.0377(8) Uani 1 1 d . . . . .
C61 C 0.1901(3) 0.06835(18) 0.80496(19) 0.0400(8) Uani 1 1 d . . . . .
C62 C 0.1040(3) 0.08020(19) 0.74654(18) 0.0374(8) Uani 1 1 d . . . . .
C63 C 0.1147(3) 0.13518(18) 0.70267(17) 0.0323(7) Uani 1 1 d . . . . .
C64 C 0.3143(2) 0.30632(16) 0.67883(16) 0.0262(6) Uani 1 1 d . . . . .
C65 C 0.3389(2) 0.35794(18) 0.74583(17) 0.0313(7) Uani 1 1 d . . . . .
C66 C 0.4129(3) 0.42352(19) 0.76879(18) 0.0372(8) Uani 1 1 d . . . . .
C67 C 0.4676(3) 0.44157(19) 0.7247(2) 0.0404(8) Uani 1 1 d . . . . .
C68 C 0.4486(3) 0.39225(19) 0.6588(2) 0.0392(8) Uani 1 1 d . . . . .
C69 C 0.3739(2) 0.32668(18) 0.63739(17) 0.0314(7) Uani 1 1 d . . . . .
C70 C 0.1971(2) 0.17289(16) 0.57898(15) 0.0228(6) Uani 1 1 d . . . . .
C71 C 0.2769(2) 0.12961(16) 0.58268(15) 0.0245(6) Uani 1 1 d . . . . .
C72 C 0.2695(2) 0.06566(17) 0.53183(16) 0.0268(6) Uani 1 1 d . . . . .
C73 C 0.1768(2) 0.03866(16) 0.47299(16) 0.0281(6) Uani 1 1 d . . . . .
C74 C 0.0936(2) 0.07804(17) 0.46568(16) 0.0289(7) Uani 1 1 d . . . . .
C75 C 0.1058(2) 0.14360(17) 0.51708(16) 0.0271(6) Uani 1 1 d . . . . .
C76 C 0.1169(2) 0.29521(17) 0.63219(17) 0.0285(7) Uani 1 1 d . . . . .
C77 C 0.0614(2) 0.31603(18) 0.67694(19) 0.0345(7) Uani 1 1 d . . . . .
C78 C -0.0081(3) 0.3692(2) 0.6609(2) 0.0428(9) Uani 1 1 d . . . . .
C79 C -0.0250(3) 0.40447(19) 0.5983(2) 0.0471(9) Uani 1 1 d . . . . .
C80 C 0.0266(3) 0.38646(19) 0.5510(2) 0.0432(9) Uani 1 1 d . . . . .
C81 C 0.0962(3) 0.33418(18) 0.56971(18) 0.0346(7) Uani 1 1 d . . . . .
B1 B 0.2101(3) 0.23941(19) 0.65107(18) 0.0257(7) Uani 1 1 d . . . . .
C82 C 0.7489(4) 0.4077(3) 0.8103(3) 0.0695(13) Uani 1 1 d . . . . .
H82 H 0.784123 0.422953 0.778565 0.083 Uiso 1 1 calc R U . . .
C83 C 0.7499(4) 0.4599(3) 0.8692(3) 0.0803(16) Uani 1 1 d . . . . .
H83 H 0.785552 0.511530 0.878212 0.096 Uiso 1 1 calc R U . . .
C84 C 0.7000(4) 0.4381(3) 0.9151(3) 0.0838(17) Uani 1 1 d . . . . .
H84 H 0.700804 0.474574 0.955838 0.101 Uiso 1 1 calc R U . . .
C85 C 0.6492(4) 0.3646(4) 0.9028(4) 0.098(2) Uani 1 1 d . . . . .
H85 H 0.615650 0.348932 0.935370 0.118 Uiso 1 1 calc R U . . .
C86 C 0.6468(4) 0.3135(3) 0.8430(4) 0.098(2) Uani 1 1 d . . . . .
H86 H 0.609115 0.262463 0.833013 0.118 Uiso 1 1 calc R U . . .
C87 C 0.6975(4) 0.3342(3) 0.7974(3) 0.0713(13) Uani 1 1 d . . . . .
H87 H 0.696854 0.297457 0.756840 0.086 Uiso 1 1 calc R U . . .
C88 C 0.6250(4) 0.1318(2) 0.7251(3) 0.0589(11) Uani 1 1 d . . . . .
H88 H 0.566556 0.122002 0.739063 0.071 Uiso 1 1 calc R U . . .
C89 C 0.7237(5) 0.1267(2) 0.7748(3) 0.0702(14) Uani 1 1 d . . . . .
H89 H 0.733375 0.113347 0.823491 0.084 Uiso 1 1 calc R U . . .
C90 C 0.8094(4) 0.1410(2) 0.7544(3) 0.0642(12) Uani 1 1 d . . . . .
H90 H 0.877184 0.136651 0.788605 0.077 Uiso 1 1 calc R U . . .
C91 C 0.7954(3) 0.1614(2) 0.6850(2) 0.0578(11) Uani 1 1 d . . . . .
H91 H 0.853277 0.172588 0.670693 0.069 Uiso 1 1 calc R U . . .
C92 C 0.6966(3) 0.1654(3) 0.6363(2) 0.0614(11) Uani 1 1 d . . . . .
H92 H 0.686413 0.178539 0.587479 0.074 Uiso 1 1 calc R U . . .
C93 C 0.6125(3) 0.1511(2) 0.6558(2) 0.0585(11) Uani 1 1 d . . . . .
H93 H 0.544904 0.154691 0.620858 0.070 Uiso 1 1 calc R U . . .


_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 O1 2.4402(18) . ?
U1 N1 2.236(2) . ?
U1 N2 2.223(2) . ?
U1 C48 2.365(3) . ?
U1 C52 3.249(3) . ?
U1 C53 3.186(3) . ?
U1 C54 3.108(3) . ?
U1 C55 3.097(3) . ?
U1 C56 3.159(3) . ?
U1 C57 3.243(3) . ?
Si1 C48 1.874(3) . ?
Si1 C49 1.865(3) . ?
Si1 C50 1.876(4) . ?
Si1 C51 1.874(3) . ?
O1 C11 1.403(3) . ?
O1 C12 1.403(3) . ?
N1 C4 1.408(3) . ?
N1 C36 1.449(3) . ?
N2 C5 1.404(3) . ?
N2 C24 1.443(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(4) . ?
C1 C10 1.399(4) . ?
C2 C3 1.392(4) . ?
C2 C16 1.528(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 C11 1.390(4) . ?
C5 C6 1.382(4) . ?
C5 C12 1.393(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(4) . ?
C7 C8 1.394(4) . ?
C7 C20 1.534(4) . ?
C8 H8 0.9500 . ?
C8 C13 1.395(4) . ?
C9 C10 1.539(4) . ?
C9 C13 1.535(4) . ?
C9 C14 1.532(4) . ?
C9 C15 1.541(4) . ?
C10 C11 1.368(4) . ?
C12 C13 1.369(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17A 1.543(3) . ?
C16 C18A 1.542(3) . ?
C16 C19A 1.531(4) . ?
C16 C17 1.539(3) . ?
C16 C18 1.537(3) . ?
C16 C19 1.546(3) . ?
C16 C17B 1.536(4) . ?
C16 C18B 1.542(4) . ?
C16 C19B 1.542(4) . ?
C20 C21 1.521(3) . ?
C20 C22 1.527(3) . ?
C20 C23 1.526(3) . ?
C20 C21A 1.526(4) . ?
C20 C22A 1.525(4) . ?
C20 C23A 1.524(4) . ?
C20 C21B 1.525(4) . ?
C20 C22B 1.525(4) . ?
C20 C23B 1.525(4) . ?
C24 C25 1.405(4) . ?
C24 C29 1.405(4) . ?
C25 C26 1.397(4) . ?
C25 C33 1.523(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(4) . ?
C29 C30 1.523(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.521(5) . ?
C30 C32 1.492(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.525(4) . ?
C33 C35 1.542(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.403(4) . ?
C36 C41 1.406(4) . ?
C37 C38 1.395(5) . ?
C37 C45 1.527(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(4) . ?
C41 C42 1.518(4) . ?
C42 H42 1.0000 . ?
C42 C43 1.528(4) . ?
C42 C44 1.528(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.527(7) . ?
C45 C47 1.532(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.93(4) . ?
C48 H48B 0.96(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.376(4) . ?
C52 C57 1.374(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(5) . ?
C57 H57 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C17B H17G 0.9800 . ?
C17B H17H 0.9800 . ?
C17B H17I 0.9800 . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C21B H21G 0.9800 . ?
C21B H21H 0.9800 . ?
C21B H21I 0.9800 . ?
C22B H22G 0.9800 . ?
C22B H22H 0.9800 . ?
C22B H22I 0.9800 . ?
C23B H23G 0.9800 . ?
C23B H23H 0.9800 . ?
C23B H23I 0.9800 . ?
F1 C79 1.354(4) . ?
F2 C67 1.340(4) . ?
F3 C68 1.350(4) . ?
F4 C69 1.357(3) . ?
F5 C71 1.362(3) . ?
F6 C72 1.354(3) . ?
F7 C73 1.343(3) . ?
F8 C74 1.346(3) . ?
F9 C75 1.357(3) . ?
F10 C81 1.353(4) . ?
F11 C80 1.342(4) . ?
F12 C78 1.352(4) . ?
F13 C77 1.348(4) . ?
F14 C63 1.347(4) . ?
F15 C62 1.345(4) . ?
F16 C61 1.357(4) . ?
F17 C60 1.345(4) . ?
F18 C59 1.351(4) . ?
F19 C65 1.350(4) . ?
F20 C66 1.346(4) . ?
C58 C59 1.381(4) . ?
C58 C63 1.400(4) . ?
C58 B1 1.645(4) . ?
C59 C60 1.403(4) . ?
C60 C61 1.365(5) . ?
C61 C62 1.364(5) . ?
C62 C63 1.370(4) . ?
C64 C65 1.398(4) . ?
C64 C69 1.386(4) . ?
C64 B1 1.651(4) . ?
C65 C66 1.377(4) . ?
C66 C67 1.365(5) . ?
C67 C68 1.374(5) . ?
C68 C69 1.384(4) . ?
C70 C71 1.388(4) . ?
C70 C75 1.391(4) . ?
C70 B1 1.652(4) . ?
C71 C72 1.371(4) . ?
C72 C73 1.369(4) . ?
C73 C74 1.376(4) . ?
C74 C75 1.382(4) . ?
C76 C77 1.390(4) . ?
C76 C81 1.392(4) . ?
C76 B1 1.656(4) . ?
C77 C78 1.382(5) . ?
C78 C79 1.360(5) . ?
C79 C80 1.374(5) . ?
C80 C81 1.375(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.369(7) . ?
C82 C87 1.358(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.363(7) . ?
C84 H84 0.9500 . ?
C84 C85 1.353(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.365(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.361(7) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C88 C89 1.378(7) . ?
C88 C93 1.358(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.391(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.362(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.368(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.359(5) . ?
C93 H93 0.9500 . ?

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
O1 U1 C52 155.56(7) . . ?
O1 U1 C53 158.07(7) . . ?
O1 U1 C54 156.41(7) . . ?
O1 U1 C55 152.55(7) . . ?
O1 U1 C56 150.43(7) . . ?
O1 U1 C57 151.55(7) . . ?
N1 U1 O1 64.90(7) . . ?
N1 U1 C48 99.77(9) . . ?
N1 U1 C52 102.83(8) . . ?
N1 U1 C53 127.47(8) . . ?
N1 U1 C54 137.15(8) . . ?
N1 U1 C55 116.52(9) . . ?
N1 U1 C56 92.99(9) . . ?
N1 U1 C57 86.88(8) . . ?
N2 U1 O1 64.51(7) . . ?
N2 U1 N1 124.29(8) . . ?
N2 U1 C48 99.58(10) . . ?
N2 U1 C52 132.72(8) . . ?
N2 U1 C53 108.07(8) . . ?
N2 U1 C54 92.01(8) . . ?
N2 U1 C55 98.66(9) . . ?
N2 U1 C56 122.29(9) . . ?
N2 U1 C57 142.32(8) . . ?
C48 U1 O1 87.22(9) . . ?
C48 U1 C52 73.68(10) . . ?
C48 U1 C53 73.35(9) . . ?
C48 U1 C54 94.95(10) . . ?
C48 U1 C55 118.07(10) . . ?
C48 U1 C56 117.09(10) . . ?
C48 U1 C57 94.45(10) . . ?
C53 U1 C52 24.67(8) . . ?
C53 U1 C57 43.73(8) . . ?
C54 U1 C52 44.03(8) . . ?
C54 U1 C53 25.26(8) . . ?
C54 U1 C56 44.97(9) . . ?
C54 U1 C57 51.82(8) . . ?
C55 U1 C52 51.33(8) . . ?
C55 U1 C53 44.72(9) . . ?
C55 U1 C54 25.93(9) . . ?
C55 U1 C56 25.46(9) . . ?
C55 U1 C57 44.45(9) . . ?
C56 U1 C52 43.46(8) . . ?
C56 U1 C53 51.43(8) . . ?
C56 U1 C57 24.91(9) . . ?
C57 U1 C52 24.44(8) . . ?
C48 Si1 C50 111.60(16) . . ?
C49 Si1 C48 109.93(15) . . ?
C49 Si1 C50 106.59(17) . . ?
C49 Si1 C51 111.81(15) . . ?
C51 Si1 C48 110.50(14) . . ?
C51 Si1 C50 106.32(16) . . ?
C11 O1 U1 121.16(15) . . ?
C11 O1 C12 116.31(19) . . ?
C12 O1 U1 120.93(14) . . ?
C4 N1 U1 126.57(17) . . ?
C4 N1 C36 115.9(2) . . ?
C36 N1 U1 117.53(16) . . ?
C5 N2 U1 127.85(17) . . ?
C5 N2 C24 120.0(2) . . ?
C24 N2 U1 112.12(16) . . ?
C2 C1 H1 118.7 . . ?
C10 C1 H1 118.7 . . ?
C10 C1 C2 122.6(3) . . ?
C1 C2 C16 121.0(3) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C16 120.8(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 N1 127.5(2) . . ?
C3 C4 C11 116.9(3) . . ?
C11 C4 N1 115.6(2) . . ?
C6 C5 N2 128.5(2) . . ?
C6 C5 C12 117.2(2) . . ?
C12 C5 N2 114.3(2) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C20 121.0(2) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 C20 120.0(2) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C13 122.3(3) . . ?
C13 C8 H8 118.8 . . ?
C10 C9 C15 108.8(2) . . ?
C13 C9 C10 109.0(2) . . ?
C13 C9 C15 108.6(2) . . ?
C14 C9 C10 110.8(2) . . ?
C14 C9 C13 110.4(2) . . ?
C14 C9 C15 109.2(2) . . ?
C1 C10 C9 123.4(2) . . ?
C11 C10 C1 115.5(3) . . ?
C11 C10 C9 121.1(2) . . ?
C4 C11 O1 111.6(2) . . ?
C10 C11 O1 123.1(2) . . ?
C10 C11 C4 125.4(2) . . ?
C5 C12 O1 111.9(2) . . ?
C13 C12 O1 122.9(2) . . ?
C13 C12 C5 125.2(2) . . ?
C8 C13 C9 122.9(2) . . ?
C12 C13 C8 115.6(2) . . ?
C12 C13 C9 121.4(2) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C16 C17A 111.0(5) . . ?
C2 C16 C18A 104.8(4) . . ?
C2 C16 C19A 116.1(4) . . ?
C2 C16 C17 111.8(4) . . ?
C2 C16 C18 115.7(3) . . ?
C2 C16 C19 105.2(4) . . ?
C2 C16 C17B 115.5(6) . . ?
C2 C16 C18B 108.3(6) . . ?
C2 C16 C19B 108.9(6) . . ?
C18A C16 C17A 107.5(2) . . ?
C19A C16 C17A 108.4(2) . . ?
C19A C16 C18A 108.6(2) . . ?
C17 C16 C19 107.6(2) . . ?
C18 C16 C17 108.4(2) . . ?
C18 C16 C19 107.7(2) . . ?
C17B C16 C18B 108.1(3) . . ?
C17B C16 C19B 108.2(3) . . ?
C19B C16 C18B 107.6(3) . . ?
C21 C20 C7 112.2(3) . . ?
C21 C20 C22 108.7(2) . . ?
C21 C20 C23 108.7(2) . . ?
C22 C20 C7 107.2(3) . . ?
C23 C20 C7 111.8(3) . . ?
C23 C20 C22 108.3(2) . . ?
C21A C20 C7 101.6(9) . . ?
C22A C20 C7 112.0(9) . . ?
C22A C20 C21A 108.4(3) . . ?
C23A C20 C7 117.2(10) . . ?
C23A C20 C21A 108.5(3) . . ?
C23A C20 C22A 108.6(3) . . ?
C21B C20 C7 111.6(14) . . ?
C21B C20 C22B 108.5(3) . . ?
C22B C20 C7 111.6(14) . . ?
C23B C20 C7 108.1(15) . . ?
C23B C20 C21B 108.5(3) . . ?
C23B C20 C22B 108.5(3) . . ?
C25 C24 N2 120.5(2) . . ?
C29 C24 N2 118.2(2) . . ?
C29 C24 C25 121.1(2) . . ?
C24 C25 C33 122.3(2) . . ?
C26 C25 C24 117.9(3) . . ?
C26 C25 C33 119.9(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C30 122.1(3) . . ?
C28 C29 C24 118.7(3) . . ?
C28 C29 C30 119.1(3) . . ?
C29 C30 H30 107.1 . . ?
C31 C30 C29 115.1(3) . . ?
C31 C30 H30 107.1 . . ?
C32 C30 C29 111.1(3) . . ?
C32 C30 H30 107.1 . . ?
C32 C30 C31 108.9(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 107.8 . . ?
C25 C33 C34 112.5(3) . . ?
C25 C33 C35 110.9(3) . . ?
C34 C33 H33 107.8 . . ?
C34 C33 C35 109.8(3) . . ?
C35 C33 H33 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N1 119.2(3) . . ?
C37 C36 C41 121.6(3) . . ?
C41 C36 N1 119.1(2) . . ?
C36 C37 C45 122.1(3) . . ?
C38 C37 C36 117.5(3) . . ?
C38 C37 C45 120.3(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(3) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 C42 122.6(2) . . ?
C40 C41 C36 117.7(3) . . ?
C40 C41 C42 119.6(3) . . ?
C41 C42 H42 107.6 . . ?
C41 C42 C43 112.9(3) . . ?
C41 C42 C44 111.3(2) . . ?
C43 C42 H42 107.6 . . ?
C44 C42 H42 107.6 . . ?
C44 C42 C43 109.5(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45 108.8 . . ?
C37 C45 C46 110.5(3) . . ?
C37 C45 C47 112.2(4) . . ?
C46 C45 H45 108.8 . . ?
C46 C45 C47 107.8(3) . . ?
C47 C45 H45 108.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
U1 C48 H48A 100(2) . . ?
U1 C48 H48B 102(2) . . ?
Si1 C48 U1 133.75(16) . . ?
Si1 C48 H48A 110(2) . . ?
Si1 C48 H48B 105(2) . . ?
H48A C48 H48B 102(3) . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
U1 C52 H52 118.8 . . ?
C53 C52 U1 75.11(18) . . ?
C53 C52 H52 119.4 . . ?
C57 C52 U1 77.54(19) . . ?
C57 C52 H52 119.4 . . ?
C57 C52 C53 121.1(3) . . ?
U1 C53 H53 116.3 . . ?
C52 C53 U1 80.22(18) . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.1(3) . . ?
C54 C53 U1 74.18(17) . . ?
C54 C53 H53 120.0 . . ?
U1 C54 H54 113.1 . . ?
C53 C54 U1 80.56(17) . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(3) . . ?
C55 C54 U1 76.62(18) . . ?
C55 C54 H54 120.3 . . ?
U1 C55 H55 113.2 . . ?
C54 C55 U1 77.45(17) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 U1 79.77(19) . . ?
C56 C55 C54 119.7(3) . . ?
C56 C55 H55 120.1 . . ?
U1 C56 H56 115.2 . . ?
C55 C56 U1 74.77(18) . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(3) . . ?
C57 C56 U1 80.94(19) . . ?
C57 C56 H56 119.6 . . ?
U1 C57 H57 118.2 . . ?
C52 C57 U1 78.03(18) . . ?
C52 C57 C56 118.8(3) . . ?
C52 C57 H57 120.6 . . ?
C56 C57 U1 74.14(18) . . ?
C56 C57 H57 120.6 . . ?
C16 C17A H17A 109.5 . . ?
C16 C17A H17B 109.5 . . ?
C16 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16 C18A H18A 109.5 . . ?
C16 C18A H18B 109.5 . . ?
C16 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16 C19A H19A 109.5 . . ?
C16 C19A H19B 109.5 . . ?
C16 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17E 109.5 . . ?
C16 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C16 C18 H18D 109.5 . . ?
C16 C18 H18E 109.5 . . ?
C16 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C16 C19 H19D 109.5 . . ?
C16 C19 H19E 109.5 . . ?
C16 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C16 C17B H17G 109.5 . . ?
C16 C17B H17H 109.5 . . ?
C16 C17B H17I 109.5 . . ?
H17G C17B H17H 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
C16 C18B H18G 109.5 . . ?
C16 C18B H18H 109.5 . . ?
C16 C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C16 C19B H19G 109.5 . . ?
C16 C19B H19H 109.5 . . ?
C16 C19B H19I 109.5 . . ?
H19G C19B H19H 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C20 C21B H21G 109.5 . . ?
C20 C21B H21H 109.5 . . ?
C20 C21B H21I 109.5 . . ?
H21G C21B H21H 109.5 . . ?
H21G C21B H21I 109.5 . . ?
H21H C21B H21I 109.5 . . ?
C20 C22B H22G 109.5 . . ?
C20 C22B H22H 109.5 . . ?
C20 C22B H22I 109.5 . . ?
H22G C22B H22H 109.5 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 109.5 . . ?
C20 C23B H23G 109.5 . . ?
C20 C23B H23H 109.5 . . ?
C20 C23B H23I 109.5 . . ?
H23G C23B H23H 109.5 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
C59 C58 C63 113.5(3) . . ?
C59 C58 B1 127.1(3) . . ?
C63 C58 B1 118.8(3) . . ?
F18 C59 C58 120.8(3) . . ?
F18 C59 C60 116.1(3) . . ?
C58 C59 C60 123.1(3) . . ?
F17 C60 C59 119.3(3) . . ?
F17 C60 C61 121.2(3) . . ?
C61 C60 C59 119.5(3) . . ?
F16 C61 C60 119.6(3) . . ?
F16 C61 C62 120.2(3) . . ?
C62 C61 C60 120.2(3) . . ?
F15 C62 C61 119.8(3) . . ?
F15 C62 C63 121.5(3) . . ?
C61 C62 C63 118.7(3) . . ?
F14 C63 C58 119.6(3) . . ?
F14 C63 C62 115.3(3) . . ?
C62 C63 C58 125.0(3) . . ?
C65 C64 B1 118.9(3) . . ?
C69 C64 C65 113.1(3) . . ?
C69 C64 B1 127.2(3) . . ?
F19 C65 C64 119.3(3) . . ?
F19 C65 C66 116.2(3) . . ?
C66 C65 C64 124.4(3) . . ?
F20 C66 C65 119.9(3) . . ?
F20 C66 C67 120.3(3) . . ?
C67 C66 C65 119.8(3) . . ?
F2 C67 C66 120.8(3) . . ?
F2 C67 C68 120.5(3) . . ?
C66 C67 C68 118.6(3) . . ?
F3 C68 C67 119.9(3) . . ?
F3 C68 C69 119.9(3) . . ?
C67 C68 C69 120.2(3) . . ?
F4 C69 C64 120.8(3) . . ?
F4 C69 C68 115.4(3) . . ?
C68 C69 C64 123.8(3) . . ?
C71 C70 C75 112.2(2) . . ?
C71 C70 B1 120.1(2) . . ?
C75 C70 B1 126.7(2) . . ?
F5 C71 C70 118.8(2) . . ?
F5 C71 C72 115.9(2) . . ?
C72 C71 C70 125.2(3) . . ?
F6 C72 C71 121.1(3) . . ?
F6 C72 C73 119.1(3) . . ?
C73 C72 C71 119.8(3) . . ?
F7 C73 C72 120.8(3) . . ?
F7 C73 C74 120.7(3) . . ?
C72 C73 C74 118.5(3) . . ?
F8 C74 C73 120.2(3) . . ?
F8 C74 C75 120.3(3) . . ?
C73 C74 C75 119.5(3) . . ?
F9 C75 C70 120.8(2) . . ?
F9 C75 C74 114.4(2) . . ?
C74 C75 C70 124.8(3) . . ?
C77 C76 C81 113.0(3) . . ?
C77 C76 B1 127.2(3) . . ?
C81 C76 B1 119.4(3) . . ?
F13 C77 C76 120.8(3) . . ?
F13 C77 C78 115.4(3) . . ?
C78 C77 C76 123.8(3) . . ?
F12 C78 C77 120.2(3) . . ?
F12 C78 C79 119.9(3) . . ?
C79 C78 C77 119.9(3) . . ?
F1 C79 C78 119.8(4) . . ?
F1 C79 C80 120.4(4) . . ?
C78 C79 C80 119.7(3) . . ?
F11 C80 C79 120.9(3) . . ?
F11 C80 C81 120.7(3) . . ?
C79 C80 C81 118.5(3) . . ?
F10 C81 C76 118.9(3) . . ?
F10 C81 C80 116.0(3) . . ?
C80 C81 C76 125.1(3) . . ?
C58 B1 C64 114.6(2) . . ?
C58 B1 C70 99.8(2) . . ?
C58 B1 C76 113.5(2) . . ?
C64 B1 C70 115.4(2) . . ?
C64 B1 C76 100.5(2) . . ?
C70 B1 C76 113.7(2) . . ?
C83 C82 H82 120.1 . . ?
C87 C82 H82 120.1 . . ?
C87 C82 C83 119.7(5) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.2(5) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.3(5) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 120.5 . . ?
C84 C85 C86 119.1(6) . . ?
C86 C85 H85 120.5 . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.2(5) . . ?
C87 C86 H86 119.4 . . ?
C82 C87 C86 119.4(5) . . ?
C82 C87 H87 120.3 . . ?
C86 C87 H87 120.3 . . ?
C89 C88 H88 120.5 . . ?
C93 C88 H88 120.5 . . ?
C93 C88 C89 119.0(4) . . ?
C88 C89 H89 119.7 . . ?
C88 C89 C90 120.6(4) . . ?
C90 C89 H89 119.7 . . ?
C89 C90 H90 120.2 . . ?
C91 C90 C89 119.5(4) . . ?
C91 C90 H90 120.3 . . ?
C90 C91 H91 120.5 . . ?
C90 C91 C92 118.9(4) . . ?
C92 C91 H91 120.5 . . ?
C91 C92 H92 119.1 . . ?
C93 C92 C91 121.8(4) . . ?
C93 C92 H92 119.1 . . ?
C88 C93 C92 120.2(4) . . ?
C88 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C11 C4 -4.0(3) . . . . ?
U1 O1 C11 C10 176.59(19) . . . . ?
U1 O1 C12 C5 4.0(3) . . . . ?
U1 O1 C12 C13 -174.65(19) . . . . ?
U1 N1 C4 C3 -178.4(2) . . . . ?
U1 N1 C4 C11 2.4(3) . . . . ?
U1 N1 C36 C37 -87.7(3) . . . . ?
U1 N1 C36 C41 92.1(3) . . . . ?
U1 N2 C5 C6 172.1(2) . . . . ?
U1 N2 C5 C12 -7.1(3) . . . . ?
U1 N2 C24 C25 -99.1(2) . . . . ?
U1 N2 C24 C29 76.2(3) . . . . ?
U1 C52 C53 C54 -65.2(3) . . . . ?
U1 C52 C57 C56 64.2(3) . . . . ?
U1 C53 C54 C55 -68.7(3) . . . . ?
U1 C54 C55 C56 -70.3(3) . . . . ?
U1 C55 C56 C57 -69.4(3) . . . . ?
U1 C56 C57 C52 -66.3(3) . . . . ?
O1 C12 C13 C8 176.3(2) . . . . ?
O1 C12 C13 C9 0.2(4) . . . . ?
N1 C4 C11 O1 1.2(3) . . . . ?
N1 C4 C11 C10 -179.4(2) . . . . ?
N1 C36 C37 C38 177.0(3) . . . . ?
N1 C36 C37 C45 -6.7(5) . . . . ?
N1 C36 C41 C40 -177.9(2) . . . . ?
N1 C36 C41 C42 4.7(4) . . . . ?
N2 C5 C6 C7 -177.6(3) . . . . ?
N2 C5 C12 O1 1.3(3) . . . . ?
N2 C5 C12 C13 179.8(3) . . . . ?
N2 C24 C25 C26 171.2(2) . . . . ?
N2 C24 C25 C33 -9.2(4) . . . . ?
N2 C24 C29 C28 -171.4(2) . . . . ?
N2 C24 C29 C30 11.7(4) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C1 C2 C16 C17A 171.3(4) . . . . ?
C1 C2 C16 C18A 55.5(5) . . . . ?
C1 C2 C16 C19A -64.3(5) . . . . ?
C1 C2 C16 C17 155.6(4) . . . . ?
C1 C2 C16 C18 30.9(4) . . . . ?
C1 C2 C16 C19 -87.9(4) . . . . ?
C1 C2 C16 C17B 130.8(6) . . . . ?
C1 C2 C16 C18B 9.4(6) . . . . ?
C1 C2 C16 C19B -107.4(6) . . . . ?
C1 C10 C11 O1 178.1(2) . . . . ?
C1 C10 C11 C4 -1.2(4) . . . . ?
C2 C1 C10 C9 -178.1(3) . . . . ?
C2 C1 C10 C11 -0.1(4) . . . . ?
C2 C3 C4 N1 -179.2(3) . . . . ?
C2 C3 C4 C11 -0.1(4) . . . . ?
C3 C2 C16 C17A -10.2(5) . . . . ?
C3 C2 C16 C18A -126.0(4) . . . . ?
C3 C2 C16 C19A 114.2(5) . . . . ?
C3 C2 C16 C17 -25.9(4) . . . . ?
C3 C2 C16 C18 -150.6(4) . . . . ?
C3 C2 C16 C19 90.6(4) . . . . ?
C3 C2 C16 C17B -50.7(7) . . . . ?
C3 C2 C16 C18B -172.1(6) . . . . ?
C3 C2 C16 C19B 71.1(6) . . . . ?
C3 C4 C11 O1 -178.0(2) . . . . ?
C3 C4 C11 C10 1.4(4) . . . . ?
C4 N1 C36 C37 94.1(3) . . . . ?
C4 N1 C36 C41 -86.1(3) . . . . ?
C5 N2 C24 C25 82.6(3) . . . . ?
C5 N2 C24 C29 -102.1(3) . . . . ?
C5 C6 C7 C8 -2.0(4) . . . . ?
C5 C6 C7 C20 174.7(3) . . . . ?
C5 C12 C13 C8 -2.1(4) . . . . ?
C5 C12 C13 C9 -178.2(3) . . . . ?
C6 C5 C12 O1 -178.0(2) . . . . ?
C6 C5 C12 C13 0.6(4) . . . . ?
C6 C7 C8 C13 0.4(4) . . . . ?
C6 C7 C20 C21 28.1(4) . . . . ?
C6 C7 C20 C22 -91.0(3) . . . . ?
C6 C7 C20 C23 150.5(3) . . . . ?
C6 C7 C20 C21A 61.5(11) . . . . ?
C6 C7 C20 C22A -54.0(11) . . . . ?
C6 C7 C20 C23A 179.5(12) . . . . ?
C6 C7 C20 C21B -19.3(18) . . . . ?
C6 C7 C20 C22B -140.9(19) . . . . ?
C6 C7 C20 C23B 99.9(19) . . . . ?
C7 C8 C13 C9 177.6(3) . . . . ?
C7 C8 C13 C12 1.6(4) . . . . ?
C8 C7 C20 C21 -155.2(3) . . . . ?
C8 C7 C20 C22 85.7(3) . . . . ?
C8 C7 C20 C23 -32.8(4) . . . . ?
C8 C7 C20 C21A -121.8(11) . . . . ?
C8 C7 C20 C22A 122.7(11) . . . . ?
C8 C7 C20 C23A -3.8(12) . . . . ?
C8 C7 C20 C21B 157.4(18) . . . . ?
C8 C7 C20 C22B 35.9(19) . . . . ?
C8 C7 C20 C23B -83.4(19) . . . . ?
C9 C10 C11 O1 -3.9(4) . . . . ?
C9 C10 C11 C4 176.8(3) . . . . ?
C10 C1 C2 C3 1.3(4) . . . . ?
C10 C1 C2 C16 179.8(3) . . . . ?
C10 C9 C13 C8 164.5(3) . . . . ?
C10 C9 C13 C12 -19.7(3) . . . . ?
C11 O1 C12 C5 -161.8(2) . . . . ?
C11 O1 C12 C13 19.6(3) . . . . ?
C12 O1 C11 C4 161.7(2) . . . . ?
C12 O1 C11 C10 -17.7(3) . . . . ?
C12 C5 C6 C7 1.5(4) . . . . ?
C13 C9 C10 C1 -160.7(3) . . . . ?
C13 C9 C10 C11 21.5(3) . . . . ?
C14 C9 C10 C1 -39.0(4) . . . . ?
C14 C9 C10 C11 143.1(3) . . . . ?
C14 C9 C13 C8 42.6(4) . . . . ?
C14 C9 C13 C12 -141.6(3) . . . . ?
C15 C9 C10 C1 81.0(3) . . . . ?
C15 C9 C10 C11 -96.8(3) . . . . ?
C15 C9 C13 C8 -77.1(3) . . . . ?
C15 C9 C13 C12 98.7(3) . . . . ?
C16 C2 C3 C4 -179.7(3) . . . . ?
C20 C7 C8 C13 -176.4(3) . . . . ?
C24 N2 C5 C6 -9.9(4) . . . . ?
C24 N2 C5 C12 171.0(2) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C24 C25 C33 C34 116.8(3) . . . . ?
C24 C25 C33 C35 -119.7(3) . . . . ?
C24 C29 C30 C31 -156.7(3) . . . . ?
C24 C29 C30 C32 78.9(4) . . . . ?
C25 C24 C29 C28 3.9(4) . . . . ?
C25 C24 C29 C30 -173.0(3) . . . . ?
C25 C26 C27 C28 2.7(5) . . . . ?
C26 C25 C33 C34 -63.6(4) . . . . ?
C26 C25 C33 C35 59.9(4) . . . . ?
C26 C27 C28 C29 -2.7(5) . . . . ?
C27 C28 C29 C24 -0.5(4) . . . . ?
C27 C28 C29 C30 176.5(3) . . . . ?
C28 C29 C30 C31 26.4(5) . . . . ?
C28 C29 C30 C32 -98.0(4) . . . . ?
C29 C24 C25 C26 -3.9(4) . . . . ?
C29 C24 C25 C33 175.7(3) . . . . ?
C33 C25 C26 C27 -179.0(3) . . . . ?
C36 N1 C4 C3 -0.4(4) . . . . ?
C36 N1 C4 C11 -179.5(2) . . . . ?
C36 C37 C38 C39 2.0(5) . . . . ?
C36 C37 C45 C46 -94.4(4) . . . . ?
C36 C37 C45 C47 145.3(4) . . . . ?
C36 C41 C42 C43 -128.6(3) . . . . ?
C36 C41 C42 C44 107.8(3) . . . . ?
C37 C36 C41 C40 1.9(4) . . . . ?
C37 C36 C41 C42 -175.5(3) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C38 C37 C45 C46 81.8(5) . . . . ?
C38 C37 C45 C47 -38.5(5) . . . . ?
C38 C39 C40 C41 -0.7(5) . . . . ?
C39 C40 C41 C36 -0.1(4) . . . . ?
C39 C40 C41 C42 177.3(3) . . . . ?
C40 C41 C42 C43 54.1(4) . . . . ?
C40 C41 C42 C44 -69.6(3) . . . . ?
C41 C36 C37 C38 -2.8(5) . . . . ?
C41 C36 C37 C45 173.5(3) . . . . ?
C45 C37 C38 C39 -174.4(4) . . . . ?
C49 Si1 C48 U1 -57.3(3) . . . . ?
C50 Si1 C48 U1 -175.4(2) . . . . ?
C51 Si1 C48 U1 66.6(3) . . . . ?
C52 C53 C54 U1 68.4(3) . . . . ?
C52 C53 C54 C55 -0.3(4) . . . . ?
C53 C52 C57 U1 -63.8(3) . . . . ?
C53 C52 C57 C56 0.3(5) . . . . ?
C53 C54 C55 U1 70.9(3) . . . . ?
C53 C54 C55 C56 0.5(4) . . . . ?
C54 C55 C56 U1 69.1(3) . . . . ?
C54 C55 C56 C57 -0.3(5) . . . . ?
C55 C56 C57 U1 66.1(3) . . . . ?
C55 C56 C57 C52 -0.1(5) . . . . ?
C57 C52 C53 U1 65.1(3) . . . . ?
C57 C52 C53 C54 -0.1(5) . . . . ?
F1 C79 C80 F11 -1.1(5) . . . . ?
F1 C79 C80 C81 179.4(3) . . . . ?
F2 C67 C68 F3 1.1(5) . . . . ?
F2 C67 C68 C69 -177.6(3) . . . . ?
F3 C68 C69 F4 -0.4(4) . . . . ?
F3 C68 C69 C64 -178.6(3) . . . . ?
F5 C71 C72 F6 -3.3(4) . . . . ?
F5 C71 C72 C73 176.7(2) . . . . ?
F6 C72 C73 F7 0.9(4) . . . . ?
F6 C72 C73 C74 -178.6(3) . . . . ?
F7 C73 C74 F8 0.9(4) . . . . ?
F7 C73 C74 C75 -178.9(3) . . . . ?
F8 C74 C75 F9 -0.1(4) . . . . ?
F8 C74 C75 C70 178.1(3) . . . . ?
F11 C80 C81 F10 2.5(5) . . . . ?
F11 C80 C81 C76 -177.2(3) . . . . ?
F12 C78 C79 F1 -0.5(5) . . . . ?
F12 C78 C79 C80 -179.5(3) . . . . ?
F13 C77 C78 F12 -0.5(4) . . . . ?
F13 C77 C78 C79 179.4(3) . . . . ?
F15 C62 C63 F14 -1.4(4) . . . . ?
F15 C62 C63 C58 179.2(3) . . . . ?
F16 C61 C62 F15 0.6(5) . . . . ?
F16 C61 C62 C63 -178.6(3) . . . . ?
F17 C60 C61 F16 0.8(4) . . . . ?
F17 C60 C61 C62 -178.1(3) . . . . ?
F18 C59 C60 F17 -0.4(4) . . . . ?
F18 C59 C60 C61 -179.6(3) . . . . ?
F19 C65 C66 F20 0.4(4) . . . . ?
F19 C65 C66 C67 -178.6(3) . . . . ?
F20 C66 C67 F2 -1.6(5) . . . . ?
F20 C66 C67 C68 179.5(3) . . . . ?
C58 C59 C60 F17 177.9(3) . . . . ?
C58 C59 C60 C61 -1.3(5) . . . . ?
C59 C58 C63 F14 -178.0(3) . . . . ?
C59 C58 C63 C62 1.4(4) . . . . ?
C59 C58 B1 C64 -21.8(4) . . . . ?
C59 C58 B1 C70 102.1(3) . . . . ?
C59 C58 B1 C76 -136.5(3) . . . . ?
C59 C60 C61 F16 -180.0(3) . . . . ?
C59 C60 C61 C62 1.1(5) . . . . ?
C60 C61 C62 F15 179.5(3) . . . . ?
C60 C61 C62 C63 0.3(5) . . . . ?
C61 C62 C63 F14 177.7(3) . . . . ?
C61 C62 C63 C58 -1.7(5) . . . . ?
C63 C58 C59 F18 178.2(2) . . . . ?
C63 C58 C59 C60 0.1(4) . . . . ?
C63 C58 B1 C64 167.0(3) . . . . ?
C63 C58 B1 C70 -69.1(3) . . . . ?
C63 C58 B1 C76 52.3(3) . . . . ?
C64 C65 C66 F20 179.2(3) . . . . ?
C64 C65 C66 C67 0.2(5) . . . . ?
C65 C64 C69 F4 -179.4(3) . . . . ?
C65 C64 C69 C68 -1.4(4) . . . . ?
C65 C64 B1 C58 -55.8(4) . . . . ?
C65 C64 B1 C70 -171.0(3) . . . . ?
C65 C64 B1 C76 66.2(3) . . . . ?
C65 C66 C67 F2 177.4(3) . . . . ?
C65 C66 C67 C68 -1.5(5) . . . . ?
C66 C67 C68 F3 -179.9(3) . . . . ?
C66 C67 C68 C69 1.4(5) . . . . ?
C67 C68 C69 F4 178.3(3) . . . . ?
C67 C68 C69 C64 0.2(5) . . . . ?
C69 C64 C65 F19 180.0(3) . . . . ?
C69 C64 C65 C66 1.2(4) . . . . ?
C69 C64 B1 C58 135.3(3) . . . . ?
C69 C64 B1 C70 20.1(4) . . . . ?
C69 C64 B1 C76 -102.7(3) . . . . ?
C70 C71 C72 F6 177.9(3) . . . . ?
C70 C71 C72 C73 -2.1(5) . . . . ?
C71 C70 C75 F9 179.6(2) . . . . ?
C71 C70 C75 C74 1.5(4) . . . . ?
C71 C70 B1 C58 -68.2(3) . . . . ?
C71 C70 B1 C64 55.2(4) . . . . ?
C71 C70 B1 C76 170.6(3) . . . . ?
C71 C72 C73 F7 -179.1(3) . . . . ?
C71 C72 C73 C74 1.4(4) . . . . ?
C72 C73 C74 F8 -179.6(3) . . . . ?
C72 C73 C74 C75 0.5(4) . . . . ?
C73 C74 C75 F9 179.7(3) . . . . ?
C73 C74 C75 C70 -2.1(5) . . . . ?
C75 C70 C71 F5 -178.1(2) . . . . ?
C75 C70 C71 C72 0.6(4) . . . . ?
C75 C70 B1 C58 99.4(3) . . . . ?
C75 C70 B1 C64 -137.2(3) . . . . ?
C75 C70 B1 C76 -21.8(4) . . . . ?
C76 C77 C78 F12 179.9(3) . . . . ?
C76 C77 C78 C79 -0.2(5) . . . . ?
C77 C76 C81 F10 178.5(3) . . . . ?
C77 C76 C81 C80 -1.8(5) . . . . ?
C77 C76 B1 C58 20.8(4) . . . . ?
C77 C76 B1 C64 -102.1(3) . . . . ?
C77 C76 B1 C70 134.0(3) . . . . ?
C77 C78 C79 F1 179.6(3) . . . . ?
C77 C78 C79 C80 0.6(5) . . . . ?
C78 C79 C80 F11 177.9(3) . . . . ?
C78 C79 C80 C81 -1.6(5) . . . . ?
C79 C80 C81 F10 -178.0(3) . . . . ?
C79 C80 C81 C76 2.3(5) . . . . ?
C81 C76 C77 F13 -178.9(3) . . . . ?
C81 C76 C77 C78 0.7(4) . . . . ?
C81 C76 B1 C58 -167.1(3) . . . . ?
C81 C76 B1 C64 70.0(3) . . . . ?
C81 C76 B1 C70 -53.9(4) . . . . ?
B1 C58 C59 F18 6.6(4) . . . . ?
B1 C58 C59 C60 -171.5(3) . . . . ?
B1 C58 C63 F14 -5.6(4) . . . . ?
B1 C58 C63 C62 173.8(3) . . . . ?
B1 C64 C65 F19 9.6(4) . . . . ?
B1 C64 C65 C66 -169.1(3) . . . . ?
B1 C64 C69 F4 -10.1(5) . . . . ?
B1 C64 C69 C68 168.0(3) . . . . ?
B1 C70 C71 F5 -8.8(4) . . . . ?
B1 C70 C71 C72 169.9(3) . . . . ?
B1 C70 C75 F9 11.1(4) . . . . ?
B1 C70 C75 C74 -166.9(3) . . . . ?
B1 C76 C77 F13 -6.4(5) . . . . ?
B1 C76 C77 C78 173.3(3) . . . . ?
B1 C76 C81 F10 5.4(4) . . . . ?
B1 C76 C81 C80 -175.0(3) . . . . ?
C82 C83 C84 C85 0.1(8) . . . . ?
C83 C82 C87 C86 0.5(7) . . . . ?
C83 C84 C85 C86 -1.4(9) . . . . ?
C84 C85 C86 C87 2.3(10) . . . . ?
C85 C86 C87 C82 -1.8(9) . . . . ?
C87 C82 C83 C84 0.4(7) . . . . ?
C88 C89 C90 C91 1.0(6) . . . . ?
C89 C88 C93 C92 -0.2(6) . . . . ?
C89 C90 C91 C92 -1.6(6) . . . . ?
C90 C91 C92 C93 1.3(7) . . . . ?
C91 C92 C93 C88 -0.4(7) . . . . ?
C93 C88 C89 C90 -0.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
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# 
#######################################################################

data_XA2_U_R_PhF_cation
_database_code_depnum_ccdc_archive 'CCDC 1848274'
loop_
_audit_author_name
_audit_author_address
'Hilary A Jenkins'
;McMaster University
Canada
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_audit_creation_date             2022-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H78 F N2 O Si U, B C24 F20, C6 H5 F'
_chemical_formula_sum            'C87 H83 B F22 N2 O Si U'
_chemical_formula_weight         1867.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   26.5251(18)
_cell_length_b                   15.7375(11)
_cell_length_c                   18.8824(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7882.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  0.8492
_exptl_absorpt_correction_T_min  0.6622
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            120436
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.839
_diffrn_reflns_theta_min         1.505
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                19593
_reflns_number_total             24641
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.950
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 8341 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0008(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         24641
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-F2 = C61A-F2A
 1.36 with sigma of 0.003
 C58-C59 \\sim C59-C60 \\sim C60-C61 \\sim C61-C62 \\sim C62-C63 \\sim C63-C58
\\sim C58A-C59A \\sim C59A-
 C60A \\sim C60A-C61A \\sim C61A-C62A \\sim C62A-C63A \\sim C63A-C58A
 with sigma of 0.003
 C63-C59 \\sim C62-C60 \\sim C63A-C59A \\sim C62A-C60A
 with sigma of 0.003
 F2-C63 \\sim F2-C59 \\sim F2A-C62A \\sim F2A-C60A
 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
Uiso(C63) = Uiso(C63A)
Uiso(C61) = Uiso(C61A)
Uiso(C60) = Uiso(C60A)
Uiso(C62) = Uiso(C62A)
Uiso(C58) = Uiso(C58A)
Uiso(C59) = Uiso(C59A)
Uanis(F2A) = Uanis(F2)
4. Same fragment restrains
{C58, C59, C60, C61, C62, C63} sigma for 1-2: 0.002, 1-3: 0.004
as in
{C58A, C59A, C60A, C61A, C62A, C63A}
5. Others
 Sof(F2A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=
 Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=1-FVAR(1)
 Sof(F2)=Sof(C58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=
 Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C58A(H58A), C59A(H59A), C60A(H60A),
 C62A(H62A), C63A(H63A)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 -0.00847(2) 1.13964(2) 0.25346(6) 0.01480(3) Uani 1 1 d . . . . .
Si1 Si -0.00305(4) 0.96361(8) 0.39921(9) 0.0247(3) Uani 1 1 d . . . . .
F1 F -0.01031(15) 1.4034(3) 0.1576(2) 0.0642(11) Uani 1 1 d . . . . .
O1 O -0.00589(9) 0.99944(18) 0.19952(16) 0.0158(5) Uani 1 1 d . . . . .
N1 N -0.08228(11) 1.08722(19) 0.22023(17) 0.0150(6) Uani 1 1 d . . . . .
N2 N 0.06760(11) 1.0942(2) 0.22287(17) 0.0152(6) Uani 1 1 d . . . . .
C1 C -0.09908(15) 0.8381(2) 0.1464(2) 0.0169(8) Uani 1 1 d . . . . .
H1 H -0.101543 0.781442 0.129488 0.020 Uiso 1 1 calc R U . . .
C3 C -0.13957(14) 0.9684(2) 0.1825(2) 0.0165(8) Uani 1 1 d . . . . .
H3 H -0.169358 1.000676 0.189863 0.020 Uiso 1 1 calc R U . . .
C4 C -0.09265(14) 1.0049(2) 0.1953(2) 0.0146(7) Uani 1 1 d . . . . .
C5 C 0.08043(14) 1.0143(2) 0.1946(2) 0.0146(7) Uani 1 1 d . . . . .
C6 C 0.12826(14) 0.9849(2) 0.1779(2) 0.0172(8) Uani 1 1 d . . . . .
H6 H 0.156741 1.020412 0.185158 0.021 Uiso 1 1 calc R U . . .
C7 C 0.13480(14) 0.9028(2) 0.1502(2) 0.0170(8) Uani 1 1 d . . . . .
C8 C 0.09290(15) 0.8519(2) 0.1396(2) 0.0170(8) Uani 1 1 d . . . . .
H8 H 0.097556 0.796264 0.121307 0.020 Uiso 1 1 calc R U . . .
C9 C -0.00268(13) 0.8221(2) 0.1450(2) 0.0163(8) Uani 1 1 d . . . . .
C10 C -0.05094(15) 0.8733(2) 0.1584(2) 0.0153(8) Uani 1 1 d . . . . .
C11 C -0.05010(13) 0.9553(2) 0.1832(2) 0.0140(7) Uani 1 1 d . . . . .
C12 C 0.04011(13) 0.9599(2) 0.1818(2) 0.0134(7) Uani 1 1 d . . . . .
C13 C 0.04355(15) 0.8797(3) 0.1549(2) 0.0151(8) Uani 1 1 d . . . . .
C14 C -0.00006(14) 0.7483(3) 0.1978(3) 0.0241(9) Uani 1 1 d . . . . .
H14A H -0.001167 0.770633 0.246255 0.036 Uiso 1 1 calc R U . . .
H14B H 0.031425 0.716801 0.190812 0.036 Uiso 1 1 calc R U . . .
H14C H -0.028777 0.710155 0.190238 0.036 Uiso 1 1 calc R U . . .
C15 C -0.00336(14) 0.7879(3) 0.0687(3) 0.0243(9) Uani 1 1 d . . . . .
H15A H -0.032987 0.751580 0.062074 0.036 Uiso 1 1 calc R U . . .
H15B H 0.027298 0.754770 0.060019 0.036 Uiso 1 1 calc R U . . .
H15C H -0.004824 0.835621 0.035400 0.036 Uiso 1 1 calc R U . . .
C16 C -0.19508(15) 0.8457(2) 0.1416(2) 0.0195(8) Uani 1 1 d . . . . .
C17 C -0.23391(15) 0.8719(3) 0.1979(2) 0.0248(9) Uani 1 1 d . . . . .
H17A H -0.223364 0.850293 0.244283 0.037 Uiso 1 1 calc R U . . .
H17B H -0.266925 0.848136 0.185673 0.037 Uiso 1 1 calc R U . . .
H17C H -0.236220 0.934032 0.199719 0.037 Uiso 1 1 calc R U . . .
C18 C -0.21169(17) 0.8796(3) 0.0687(2) 0.0280(10) Uani 1 1 d . . . . .
H18A H -0.211562 0.941820 0.069297 0.042 Uiso 1 1 calc R U . . .
H18B H -0.245768 0.859148 0.058047 0.042 Uiso 1 1 calc R U . . .
H18C H -0.188299 0.859196 0.032244 0.042 Uiso 1 1 calc R U . . .
C19 C -0.19380(17) 0.7478(3) 0.1383(3) 0.0256(10) Uani 1 1 d . . . . .
H19A H -0.171648 0.729787 0.099569 0.038 Uiso 1 1 calc R U . . .
H19B H -0.227935 0.726212 0.129936 0.038 Uiso 1 1 calc R U . . .
H19C H -0.181016 0.725319 0.183211 0.038 Uiso 1 1 calc R U . . .
C20 C 0.18860(15) 0.8740(3) 0.1323(2) 0.0209(9) Uani 1 1 d . . . . .
C21 C 0.21026(16) 0.9332(3) 0.0764(3) 0.0299(10) Uani 1 1 d . . . . .
H21A H 0.245103 0.916724 0.065931 0.045 Uiso 1 1 calc R U . . .
H21B H 0.209655 0.991762 0.094077 0.045 Uiso 1 1 calc R U . . .
H21C H 0.189991 0.929394 0.033102 0.045 Uiso 1 1 calc R U . . .
C22 C 0.22199(16) 0.8802(3) 0.1988(3) 0.0286(10) Uani 1 1 d . . . . .
H22A H 0.209927 0.839925 0.234563 0.043 Uiso 1 1 calc R U . . .
H22B H 0.220375 0.938051 0.217853 0.043 Uiso 1 1 calc R U . . .
H22C H 0.256928 0.866565 0.186285 0.043 Uiso 1 1 calc R U . . .
C23 C 0.19062(16) 0.7822(3) 0.1046(3) 0.0226(10) Uani 1 1 d . . . . .
H23A H 0.178617 0.743321 0.141506 0.034 Uiso 1 1 calc R U . . .
H23B H 0.225432 0.767689 0.092051 0.034 Uiso 1 1 calc R U . . .
H23C H 0.169115 0.776914 0.062632 0.034 Uiso 1 1 calc R U . . .
C24 C -0.12229(15) 1.1501(2) 0.2234(2) 0.0154(8) Uani 1 1 d . . . . .
C25 C -0.15114(16) 1.1591(3) 0.2851(2) 0.0184(8) Uani 1 1 d . . . . .
C26 C -0.18510(15) 1.2283(3) 0.2883(2) 0.0249(9) Uani 1 1 d . . . . .
H26 H -0.204423 1.237192 0.329988 0.030 Uiso 1 1 calc R U . . .
C27 C -0.19058(16) 1.2827(3) 0.2322(2) 0.0292(12) Uani 1 1 d . . . . .
H27 H -0.212566 1.330106 0.236337 0.035 Uiso 1 1 calc R U . . .
C28 C -0.16436(15) 1.2695(3) 0.1693(3) 0.0263(10) Uani 1 1 d . . . . .
H28 H -0.170100 1.305890 0.129963 0.032 Uiso 1 1 calc R U . . .
C29 C -0.12954(15) 1.2029(2) 0.1637(2) 0.0199(8) Uani 1 1 d . . . . .
C30 C -0.10279(17) 1.1868(3) 0.0936(2) 0.0270(10) Uani 1 1 d . . . . .
H30 H -0.070528 1.156526 0.104168 0.032 Uiso 1 1 calc R U . . .
C31 C -0.1349(2) 1.1283(3) 0.0469(3) 0.0367(12) Uani 1 1 d . . . . .
H31A H -0.139389 1.073489 0.070700 0.055 Uiso 1 1 calc R U . . .
H31B H -0.117945 1.119574 0.001416 0.055 Uiso 1 1 calc R U . . .
H31C H -0.167934 1.154531 0.038874 0.055 Uiso 1 1 calc R U . . .
C32 C -0.08972(19) 1.2678(3) 0.0536(3) 0.0368(12) Uani 1 1 d . . . . .
H32A H -0.120817 1.295933 0.038232 0.055 Uiso 1 1 calc R U . . .
H32B H -0.069207 1.253646 0.012066 0.055 Uiso 1 1 calc R U . . .
H32C H -0.070712 1.305999 0.084693 0.055 Uiso 1 1 calc R U . . .
C33 C -0.14770(16) 1.0967(3) 0.3464(2) 0.0231(9) Uani 1 1 d . . . . .
H33 H -0.119856 1.055768 0.335879 0.028 Uiso 1 1 calc R U . . .
C34 C -0.19665(17) 1.0458(3) 0.3543(3) 0.0307(10) Uani 1 1 d . . . . .
H34A H -0.224599 1.084633 0.364397 0.046 Uiso 1 1 calc R U . . .
H34B H -0.193131 1.005057 0.393213 0.046 Uiso 1 1 calc R U . . .
H34C H -0.203512 1.015064 0.310142 0.046 Uiso 1 1 calc R U . . .
C35 C -0.13560(18) 1.1404(3) 0.4162(2) 0.0278(10) Uani 1 1 d . . . . .
H35A H -0.105273 1.175354 0.410601 0.042 Uiso 1 1 calc R U . . .
H35B H -0.129736 1.097468 0.452889 0.042 Uiso 1 1 calc R U . . .
H35C H -0.163974 1.176626 0.430147 0.042 Uiso 1 1 calc R U . . .
C36 C 0.10688(15) 1.1576(2) 0.2287(2) 0.0177(8) Uani 1 1 d . . . . .
C37 C 0.11837(14) 1.2064(2) 0.1681(2) 0.0199(8) Uani 1 1 d . . . . .
C38 C 0.15276(16) 1.2732(3) 0.1756(3) 0.0259(9) Uani 1 1 d . . . . .
H38 H 0.161311 1.307071 0.135757 0.031 Uiso 1 1 calc R U . . .
C39 C 0.17462(15) 1.2905(3) 0.2415(3) 0.0301(12) Uani 1 1 d . . . . .
H39 H 0.196342 1.338142 0.246560 0.036 Uiso 1 1 calc R U . . .
C40 C 0.16507(15) 1.2396(3) 0.2986(3) 0.0253(10) Uani 1 1 d . . . . .
H40 H 0.181496 1.251079 0.342317 0.030 Uiso 1 1 calc R U . . .
C41 C 0.13149(15) 1.1707(3) 0.2942(2) 0.0198(8) Uani 1 1 d . . . . .
C42 C 0.12605(16) 1.1109(3) 0.3561(2) 0.0235(9) Uani 1 1 d . . . . .
H42 H 0.096971 1.072197 0.346242 0.028 Uiso 1 1 calc R U . . .
C43 C 0.17339(17) 1.0561(3) 0.3645(3) 0.0322(11) Uani 1 1 d . . . . .
H43A H 0.178686 1.022740 0.321283 0.048 Uiso 1 1 calc R U . . .
H43B H 0.169121 1.017591 0.404853 0.048 Uiso 1 1 calc R U . . .
H43C H 0.202644 1.092804 0.372669 0.048 Uiso 1 1 calc R U . . .
C44 C 0.1153(2) 1.1578(3) 0.4260(3) 0.0322(11) Uani 1 1 d . . . . .
H44A H 0.143874 1.194568 0.437742 0.048 Uiso 1 1 calc R U . . .
H44B H 0.110240 1.116259 0.464028 0.048 Uiso 1 1 calc R U . . .
H44C H 0.084783 1.192425 0.420734 0.048 Uiso 1 1 calc R U . . .
C45 C 0.09514(16) 1.1880(3) 0.0958(2) 0.0234(9) Uani 1 1 d . . . . .
H45 H 0.079656 1.130116 0.097865 0.028 Uiso 1 1 calc R U . . .
C46 C 0.0537(2) 1.2508(4) 0.0786(3) 0.0586(18) Uani 1 1 d . . . . .
H46A H 0.026150 1.244426 0.112710 0.088 Uiso 1 1 calc R U . . .
H46B H 0.041053 1.239889 0.030671 0.088 Uiso 1 1 calc R U . . .
H46C H 0.067133 1.308736 0.081153 0.088 Uiso 1 1 calc R U . . .
C47 C 0.1345(2) 1.1871(6) 0.0389(3) 0.070(2) Uani 1 1 d . . . . .
H47A H 0.146012 1.245233 0.029735 0.105 Uiso 1 1 calc R U . . .
H47B H 0.120164 1.163096 -0.004590 0.105 Uiso 1 1 calc R U . . .
H47C H 0.163157 1.152252 0.054179 0.105 Uiso 1 1 calc R U . . .
C48 C -0.00731(17) 1.0757(3) 0.3660(2) 0.0224(8) Uani 1 1 d . . . . .
H48A H 0.019(3) 1.119(5) 0.388(4) 0.07(2) Uiso 1 1 d . . . . .
H48B H -0.040(2) 1.101(4) 0.381(3) 0.057(18) Uiso 1 1 d . . . . .
C49 C 0.05407(19) 0.9065(3) 0.3656(3) 0.0311(11) Uani 1 1 d . . . . .
H49A H 0.053989 0.906893 0.313738 0.047 Uiso 1 1 calc R U . . .
H49B H 0.053615 0.847604 0.382592 0.047 Uiso 1 1 calc R U . . .
H49C H 0.084503 0.934954 0.383010 0.047 Uiso 1 1 calc R U . . .
C50 C 0.00010(17) 0.9651(3) 0.4987(3) 0.0329(11) Uani 1 1 d . . . . .
H50A H 0.029385 0.998496 0.513806 0.049 Uiso 1 1 calc R U . . .
H50B H 0.003284 0.906870 0.516422 0.049 Uiso 1 1 calc R U . . .
H50C H -0.030715 0.990863 0.517652 0.049 Uiso 1 1 calc R U . . .
C51 C -0.0601(2) 0.9025(3) 0.3715(3) 0.0348(12) Uani 1 1 d . . . . .
H51A H -0.090090 0.927150 0.393801 0.052 Uiso 1 1 calc R U . . .
H51B H -0.056548 0.843117 0.386203 0.052 Uiso 1 1 calc R U . . .
H51C H -0.063623 0.905259 0.319857 0.052 Uiso 1 1 calc R U . . .
C52 C -0.0127(2) 1.2965(3) 0.3548(3) 0.0367(12) Uani 1 1 d . . . . .
H52 H -0.013183 1.272627 0.401016 0.044 Uiso 1 1 calc R U . . .
C53 C -0.0569(2) 1.3147(3) 0.3209(3) 0.0385(12) Uani 1 1 d . . . . .
H53 H -0.088083 1.304164 0.343918 0.046 Uiso 1 1 calc R U . . .
C54 C -0.05644(18) 1.3487(3) 0.2528(5) 0.0476(12) Uani 1 1 d . . . . .
H54 H -0.087021 1.360153 0.228445 0.057 Uiso 1 1 calc R U . . .
C55 C -0.0111(2) 1.3649(4) 0.2222(3) 0.0414(13) Uani 1 1 d . . . . .
C56 C 0.03386(17) 1.3458(3) 0.2534(5) 0.0401(10) Uani 1 1 d . . . . .
H56 H 0.064746 1.354867 0.229078 0.048 Uiso 1 1 calc R U . . .
C57 C 0.0334(2) 1.3131(3) 0.3214(3) 0.0421(13) Uani 1 1 d . . . . .
H57 H 0.064215 1.301935 0.345321 0.051 Uiso 1 1 calc R U . . .
C77 C -0.14312(14) 0.8840(2) 0.1586(2) 0.0151(7) Uani 1 1 d . . . . .
F3 F 0.27745(10) 0.47784(15) -0.20897(14) 0.0279(6) Uani 1 1 d . . . . .
F4 F 0.32907(12) 0.58966(19) -0.28381(16) 0.0383(8) Uani 1 1 d . . . . .
F5 F 0.35874(10) 0.74022(18) -0.22618(14) 0.0383(7) Uani 1 1 d . . . . .
F6 F 0.32908(12) 0.78060(17) -0.09234(16) 0.0375(7) Uani 1 1 d . . . . .
F7 F 0.27798(10) 0.66888(15) -0.01402(14) 0.0260(5) Uani 1 1 d . . . . .
F8 F 0.18109(10) 0.65328(14) -0.07912(14) 0.0251(5) Uani 1 1 d . . . . .
F9 F 0.09657(9) 0.68872(16) -0.01126(15) 0.0312(6) Uani 1 1 d . . . . .
F10 F 0.06485(11) 0.59204(18) 0.09926(16) 0.0380(7) Uani 1 1 d . . . . .
F11 F 0.12013(10) 0.45356(16) 0.13848(15) 0.0338(6) Uani 1 1 d . . . . .
F12 F 0.20504(9) 0.41382(15) 0.06929(14) 0.0250(5) Uani 1 1 d . . . . .
F13 F 0.33721(9) 0.40243(15) -0.09408(14) 0.0250(5) Uani 1 1 d . . . . .
F14 F 0.41950(11) 0.36744(17) -0.01865(17) 0.0388(7) Uani 1 1 d . . . . .
F15 F 0.42807(12) 0.4241(2) 0.11753(19) 0.0497(8) Uani 1 1 d . . . . .
F16 F 0.35187(12) 0.51806(18) 0.17532(16) 0.0396(7) Uani 1 1 d . . . . .
F17 F 0.26963(9) 0.55100(15) 0.10321(13) 0.0264(6) Uani 1 1 d . . . . .
F18 F 0.26547(9) 0.30485(14) -0.02428(14) 0.0246(5) Uani 1 1 d . . . . .
F19 F 0.21648(10) 0.18063(15) -0.08814(15) 0.0292(6) Uani 1 1 d . . . . .
F20 F 0.14583(10) 0.21396(17) -0.18882(15) 0.0346(6) Uani 1 1 d . . . . .
F21 F 0.12694(11) 0.37766(18) -0.22674(14) 0.0369(7) Uani 1 1 d . . . . .
F22 F 0.17608(10) 0.50520(15) -0.16369(14) 0.0262(6) Uani 1 1 d . . . . .
C64 C 0.19890(15) 0.5321(2) -0.0076(2) 0.0173(8) Uani 1 1 d . . . . .
C65 C 0.16875(15) 0.6011(2) -0.0252(2) 0.0191(8) Uani 1 1 d . . . . .
C66 C 0.12439(16) 0.6214(3) 0.0097(2) 0.0211(9) Uani 1 1 d . . . . .
C67 C 0.10785(16) 0.5727(3) 0.0655(2) 0.0238(9) Uani 1 1 d . . . . .
C68 C 0.13584(16) 0.5026(3) 0.0846(2) 0.0226(9) Uani 1 1 d . . . . .
C69 C 0.17966(16) 0.4843(2) 0.0478(2) 0.0192(8) Uani 1 1 d . . . . .
C70 C 0.29760(15) 0.4754(2) 0.0007(2) 0.0184(8) Uani 1 1 d . . . . .
C71 C 0.33867(16) 0.4311(3) -0.0267(2) 0.0220(9) Uani 1 1 d . . . . .
C72 C 0.38176(16) 0.4124(3) 0.0114(3) 0.0269(9) Uani 1 1 d . . . . .
C73 C 0.38636(18) 0.4412(3) 0.0799(3) 0.0313(11) Uani 1 1 d . . . . .
C74 C 0.34801(18) 0.4879(3) 0.1089(2) 0.0271(10) Uani 1 1 d . . . . .
C75 C 0.30464(16) 0.5042(3) 0.0698(2) 0.0229(9) Uani 1 1 d . . . . .
C76 C 0.22445(14) 0.4132(2) -0.0918(2) 0.0183(8) Uani 1 1 d . . . . .
C78 C 0.18770(15) 0.4252(3) -0.1438(2) 0.0210(8) Uani 1 1 d . . . . .
C79 C 0.16182(17) 0.3610(3) -0.1768(2) 0.0263(9) Uani 1 1 d . . . . .
C80 C 0.17118(17) 0.2776(3) -0.1579(2) 0.0258(10) Uani 1 1 d . . . . .
C81 C 0.20688(16) 0.2611(3) -0.1072(2) 0.0208(9) Uani 1 1 d . . . . .
C82 C 0.23214(15) 0.3280(3) -0.0751(2) 0.0189(8) Uani 1 1 d . . . . .
C83 C 0.27380(14) 0.5671(2) -0.1065(2) 0.0170(8) Uani 1 1 d . . . . .
C84 C 0.28868(15) 0.5522(3) -0.1764(2) 0.0199(8) Uani 1 1 d . . . . .
C85 C 0.31600(19) 0.6088(3) -0.2169(3) 0.0263(10) Uani 1 1 d . . . . .
C86 C 0.33055(17) 0.6857(3) -0.1890(2) 0.0268(10) Uani 1 1 d . . . . .
C87 C 0.31627(16) 0.7051(3) -0.1206(2) 0.0246(9) Uani 1 1 d . . . . .
C88 C 0.28940(16) 0.6466(2) -0.0817(2) 0.0200(8) Uani 1 1 d . . . . .
B1 B 0.24891(15) 0.4971(3) -0.0518(2) 0.0158(9) Uani 1 1 d . . . . .
F2 F 0.0592(3) 0.5582(7) 0.2759(5) 0.173(5) Uani 0.672(7) 1 d D . P A 1
C58 C 0.0335(3) 0.5593(10) 0.3377(5) 0.081(3) Uiso 0.672(7) 1 d D . P A 1
C59 C 0.0604(4) 0.5711(9) 0.3986(4) 0.069(3) Uiso 0.672(7) 1 d D . P A 1
H59 H 0.095234 0.585309 0.398019 0.083 Uiso 0.672(7) 1 calc R U P A 1
C60 C 0.0342(3) 0.5611(11) 0.4603(6) 0.092(3) Uiso 0.672(7) 1 d D . P A 1
H60 H 0.051434 0.559471 0.504402 0.110 Uiso 0.672(7) 1 calc R U P A 1
C61 C -0.0172(3) 0.5536(10) 0.4580(6) 0.093(4) Uiso 0.672(7) 1 d D . P A 1
H61 H -0.034913 0.550997 0.501685 0.111 Uiso 0.672(7) 1 calc R U P A 1
C62 C -0.0445(4) 0.5496(10) 0.3967(5) 0.099(4) Uiso 0.672(7) 1 d D . P A 1
H62 H -0.080105 0.543146 0.397039 0.119 Uiso 0.672(7) 1 calc R U P A 1
C63 C -0.0179(3) 0.5554(11) 0.3346(6) 0.093(4) Uiso 0.672(7) 1 d D . P A 1
H63 H -0.034863 0.556747 0.290353 0.111 Uiso 0.672(7) 1 calc R U P A 1
F2A F -0.0541(6) 0.5625(15) 0.4676(9) 0.173(5) Uani 0.328(7) 1 d D . P A 2
C58A C 0.0455(6) 0.564(2) 0.3110(9) 0.081(3) Uiso 0.328(7) 1 d D . P A 2
H58A H 0.067919 0.579925 0.274112 0.097 Uiso 0.328(7) 1 calc R U P A 2
C59A C 0.0645(5) 0.5549(16) 0.3778(9) 0.069(3) Uiso 0.328(7) 1 d D . P A 2
H59A H 0.099250 0.544510 0.386706 0.083 Uiso 0.328(7) 1 calc R U P A 2
C60A C 0.0297(5) 0.562(2) 0.4310(9) 0.092(3) Uiso 0.328(7) 1 d D . P A 2
H60A H 0.039732 0.576741 0.477712 0.110 Uiso 0.328(7) 1 calc R U P A 2
C61A C -0.0200(5) 0.5477(17) 0.4154(8) 0.093(4) Uiso 0.328(7) 1 d D . P A 2
C62A C -0.0383(6) 0.541(2) 0.3478(8) 0.099(4) Uiso 0.328(7) 1 d D . P A 2
H62A H -0.072882 0.529804 0.338665 0.119 Uiso 0.328(7) 1 calc R U P A 2
C63A C -0.0041(6) 0.551(2) 0.2941(8) 0.093(4) Uiso 0.328(7) 1 d D . P A 2
H63A H -0.014664 0.549666 0.246071 0.111 Uiso 0.328(7) 1 calc R U 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
U1 F1 4.528(4) . ?
U1 O1 2.431(3) . ?
U1 N1 2.215(3) . ?
U1 N2 2.217(3) . ?
U1 C48 2.351(4) . ?
U1 C52 3.126(5) . ?
U1 C53 3.296(5) . ?
U1 C54 3.527(5) . ?
U1 C55 3.594(5) . ?
U1 C56 3.434(5) . ?
U1 C57 3.215(6) . ?
Si1 C48 1.876(5) . ?
Si1 C49 1.873(5) . ?
Si1 C50 1.880(5) . ?
Si1 C51 1.868(5) . ?
F1 C55 1.362(7) . ?
O1 C11 1.398(4) . ?
O1 C12 1.410(4) . ?
N1 C4 1.406(5) . ?
N1 C24 1.452(5) . ?
N2 C5 1.407(5) . ?
N2 C36 1.447(5) . ?
C1 H1 0.9500 . ?
C1 C10 1.410(6) . ?
C1 C77 1.393(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C3 C77 1.405(5) . ?
C4 C11 1.391(5) . ?
C5 C6 1.387(5) . ?
C5 C12 1.392(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(5) . ?
C7 C8 1.384(5) . ?
C7 C20 1.535(5) . ?
C8 H8 0.9500 . ?
C8 C13 1.410(6) . ?
C9 C10 1.533(5) . ?
C9 C13 1.536(5) . ?
C9 C14 1.534(6) . ?
C9 C15 1.538(6) . ?
C10 C11 1.372(5) . ?
C12 C13 1.363(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.537(6) . ?
C16 C18 1.541(6) . ?
C16 C19 1.542(6) . ?
C16 C77 1.538(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.521(6) . ?
C20 C22 1.540(6) . ?
C20 C23 1.538(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.401(5) . ?
C24 C29 1.413(6) . ?
C25 C26 1.414(6) . ?
C25 C33 1.522(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(6) . ?
C29 C30 1.524(6) . ?
C30 H30 1.0000 . ?
C30 C31 1.533(7) . ?
C30 C32 1.521(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.533(6) . ?
C33 C35 1.521(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.411(6) . ?
C36 C41 1.415(6) . ?
C37 C38 1.399(6) . ?
C37 C45 1.525(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.368(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.406(6) . ?
C41 C42 1.507(6) . ?
C42 H42 1.0000 . ?
C42 C43 1.531(6) . ?
C42 C44 1.539(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.513(7) . ?
C45 C47 1.500(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 1.06(7) . ?
C48 H48B 1.00(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.367(7) . ?
C52 C57 1.399(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.358(8) . ?
C55 C56 1.364(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(10) . ?
C57 H57 0.9500 . ?
F3 C84 1.355(5) . ?
F4 C85 1.343(5) . ?
F5 C86 1.338(5) . ?
F6 C87 1.346(5) . ?
F7 C88 1.359(5) . ?
F8 C65 1.349(4) . ?
F9 C66 1.351(5) . ?
F10 C67 1.342(5) . ?
F11 C68 1.344(5) . ?
F12 C69 1.359(4) . ?
F13 C71 1.350(5) . ?
F14 C72 1.351(5) . ?
F15 C73 1.342(5) . ?
F16 C74 1.344(5) . ?
F17 C75 1.343(5) . ?
F18 C82 1.355(4) . ?
F19 C81 1.340(5) . ?
F20 C80 1.340(5) . ?
F21 C79 1.347(5) . ?
F22 C78 1.350(5) . ?
C64 C65 1.388(5) . ?
C64 C69 1.386(5) . ?
C64 B1 1.661(6) . ?
C65 C66 1.386(6) . ?
C66 C67 1.375(6) . ?
C67 C68 1.378(6) . ?
C68 C69 1.384(6) . ?
C70 C71 1.393(6) . ?
C70 C75 1.394(6) . ?
C70 B1 1.663(6) . ?
C71 C72 1.383(6) . ?
C72 C73 1.376(7) . ?
C73 C74 1.370(7) . ?
C74 C75 1.391(6) . ?
C76 C78 1.397(6) . ?
C76 C82 1.391(5) . ?
C76 B1 1.654(6) . ?
C78 C79 1.371(6) . ?
C79 C80 1.382(6) . ?
C80 C81 1.372(6) . ?
C81 C82 1.388(6) . ?
C83 C84 1.396(6) . ?
C83 C88 1.399(5) . ?
C83 B1 1.648(6) . ?
C84 C85 1.380(6) . ?
C85 C86 1.376(7) . ?
C86 C87 1.380(6) . ?
C87 C88 1.376(6) . ?
F2 C58 1.351(4) . ?
C58 C59 1.366(5) . ?
C58 C63 1.366(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.368(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.368(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.369(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.371(5) . ?
C63 H63 0.9500 . ?
F2A C61A 1.357(4) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.368(5) . ?
C58A C63A 1.367(5) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.370(6) . ?
C60A H60A 0.9500 . ?
C60A C61A 1.369(5) . ?
C61A C62A 1.369(5) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.370(6) . ?
C63A H63A 0.9500 . ?

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
O1 U1 F1 131.66(9) . . ?
O1 U1 C52 167.00(12) . . ?
O1 U1 C53 158.69(11) . . ?
O1 U1 C54 148.77(14) . . ?
O1 U1 C55 145.77(12) . . ?
O1 U1 C56 148.04(14) . . ?
O1 U1 C57 158.17(11) . . ?
N1 U1 F1 102.63(9) . . ?
N1 U1 O1 64.42(10) . . ?
N1 U1 N2 127.61(11) . . ?
N1 U1 C48 96.22(13) . . ?
N1 U1 C52 115.86(13) . . ?
N1 U1 C53 94.39(12) . . ?
N1 U1 C54 91.57(11) . . ?
N1 U1 C55 107.66(12) . . ?
N1 U1 C56 129.86(12) . . ?
N1 U1 C57 137.28(12) . . ?
N2 U1 F1 101.62(10) . . ?
N2 U1 O1 64.69(10) . . ?
N2 U1 C48 94.90(14) . . ?
N2 U1 C52 116.53(13) . . ?
N2 U1 C53 136.45(12) . . ?
N2 U1 C54 128.93(13) . . ?
N2 U1 C55 107.06(13) . . ?
N2 U1 C56 90.42(11) . . ?
N2 U1 C57 93.65(13) . . ?
C48 U1 F1 138.89(12) . . ?
C48 U1 O1 89.43(13) . . ?
C48 U1 C52 77.58(15) . . ?
C48 U1 C53 90.78(15) . . ?
C48 U1 C54 114.01(19) . . ?
C48 U1 C55 124.79(15) . . ?
C48 U1 C56 113.59(19) . . ?
C48 U1 C57 89.89(15) . . ?
C52 U1 F1 61.34(11) . . ?
C52 U1 C53 24.39(13) . . ?
C52 U1 C54 41.64(17) . . ?
C52 U1 C55 47.23(14) . . ?
C52 U1 C56 42.72(17) . . ?
C52 U1 C57 25.45(14) . . ?
C53 U1 F1 51.96(10) . . ?
C53 U1 C54 23.22(18) . . ?
C53 U1 C55 39.76(13) . . ?
C53 U1 C56 48.49(13) . . ?
C54 U1 F1 30.67(15) . . ?
C54 U1 C55 21.96(14) . . ?
C55 U1 F1 14.11(11) . . ?
C56 U1 F1 30.37(15) . . ?
C56 U1 C54 40.24(11) . . ?
C56 U1 C55 22.24(14) . . ?
C57 U1 F1 52.03(11) . . ?
C57 U1 C53 43.14(13) . . ?
C57 U1 C54 48.24(13) . . ?
C57 U1 C55 40.07(13) . . ?
C57 U1 C56 23.72(18) . . ?
C48 Si1 C50 109.0(2) . . ?
C49 Si1 C48 112.8(2) . . ?
C49 Si1 C50 108.0(2) . . ?
C51 Si1 C48 110.0(2) . . ?
C51 Si1 C49 108.3(3) . . ?
C51 Si1 C50 108.8(2) . . ?
C55 F1 U1 40.0(3) . . ?
C11 O1 U1 121.4(2) . . ?
C11 O1 C12 117.0(3) . . ?
C12 O1 U1 121.6(2) . . ?
C4 N1 U1 127.7(2) . . ?
C4 N1 C24 119.9(3) . . ?
C24 N1 U1 112.4(2) . . ?
C5 N2 U1 127.4(2) . . ?
C5 N2 C36 118.1(3) . . ?
C36 N2 U1 114.4(2) . . ?
C10 C1 H1 119.0 . . ?
C77 C1 H1 119.0 . . ?
C77 C1 C10 122.0(4) . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C77 120.4(3) . . ?
C77 C3 H3 119.8 . . ?
C3 C4 N1 127.9(3) . . ?
C11 C4 N1 114.4(3) . . ?
C11 C4 C3 117.7(3) . . ?
C6 C5 N2 127.3(3) . . ?
C6 C5 C12 117.2(3) . . ?
C12 C5 N2 115.5(3) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C20 117.9(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C20 123.0(3) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C13 122.5(4) . . ?
C13 C8 H8 118.8 . . ?
C10 C9 C13 109.7(3) . . ?
C10 C9 C14 109.2(3) . . ?
C10 C9 C15 109.2(3) . . ?
C13 C9 C15 109.3(3) . . ?
C14 C9 C13 109.4(3) . . ?
C14 C9 C15 110.2(3) . . ?
C1 C10 C9 121.6(3) . . ?
C11 C10 C1 116.0(3) . . ?
C11 C10 C9 122.4(3) . . ?
C4 C11 O1 111.4(3) . . ?
C10 C11 O1 123.8(3) . . ?
C10 C11 C4 124.8(3) . . ?
C5 C12 O1 110.6(3) . . ?
C13 C12 O1 123.7(3) . . ?
C13 C12 C5 125.7(3) . . ?
C8 C13 C9 122.2(3) . . ?
C12 C13 C8 115.2(4) . . ?
C12 C13 C9 122.5(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 109.5(3) . . ?
C17 C16 C19 108.1(3) . . ?
C17 C16 C77 110.6(3) . . ?
C18 C16 C19 108.3(4) . . ?
C77 C16 C18 107.9(3) . . ?
C77 C16 C19 112.3(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C20 C22 109.6(3) . . ?
C7 C20 C23 112.6(3) . . ?
C21 C20 C7 108.9(3) . . ?
C21 C20 C22 108.0(4) . . ?
C21 C20 C23 109.1(4) . . ?
C23 C20 C22 108.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 120.2(3) . . ?
C25 C24 C29 121.9(3) . . ?
C29 C24 N1 117.9(3) . . ?
C24 C25 C26 117.5(4) . . ?
C24 C25 C33 122.3(3) . . ?
C26 C25 C33 120.2(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C30 122.2(4) . . ?
C28 C29 C24 118.0(4) . . ?
C28 C29 C30 119.7(4) . . ?
C29 C30 H30 107.7 . . ?
C29 C30 C31 109.9(4) . . ?
C31 C30 H30 107.7 . . ?
C32 C30 C29 113.5(4) . . ?
C32 C30 H30 107.7 . . ?
C32 C30 C31 110.1(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 108.0 . . ?
C25 C33 C34 111.1(4) . . ?
C34 C33 H33 108.0 . . ?
C35 C33 C25 112.3(3) . . ?
C35 C33 H33 108.0 . . ?
C35 C33 C34 109.4(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N2 118.0(4) . . ?
C37 C36 C41 122.0(4) . . ?
C41 C36 N2 119.9(3) . . ?
C36 C37 C45 122.3(4) . . ?
C38 C37 C36 117.9(4) . . ?
C38 C37 C45 119.8(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.5(4) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 C42 122.9(4) . . ?
C40 C41 C36 117.1(4) . . ?
C40 C41 C42 119.8(4) . . ?
C41 C42 H42 108.0 . . ?
C41 C42 C43 110.7(4) . . ?
C41 C42 C44 112.5(4) . . ?
C43 C42 H42 108.0 . . ?
C43 C42 C44 109.5(4) . . ?
C44 C42 H42 108.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45 107.7 . . ?
C46 C45 C37 111.2(4) . . ?
C46 C45 H45 107.7 . . ?
C47 C45 C37 111.3(4) . . ?
C47 C45 H45 107.7 . . ?
C47 C45 C46 111.0(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
U1 C48 H48A 95(4) . . ?
U1 C48 H48B 95(3) . . ?
Si1 C48 U1 134.9(2) . . ?
Si1 C48 H48A 116(4) . . ?
Si1 C48 H48B 109(3) . . ?
H48A C48 H48B 101(6) . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
U1 C52 H52 104.5 . . ?
C53 C52 U1 84.8(3) . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C57 119.9(5) . . ?
C57 C52 U1 80.8(3) . . ?
C57 C52 H52 120.0 . . ?
U1 C53 H53 111.7 . . ?
C52 C53 U1 70.8(3) . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(5) . . ?
C54 C53 U1 87.8(3) . . ?
C54 C53 H53 119.8 . . ?
U1 C54 H54 119.2 . . ?
C53 C54 U1 69.0(3) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 U1 81.8(3) . . ?
C55 C54 C53 118.2(6) . . ?
C55 C54 H54 120.9 . . ?
F1 C55 U1 125.8(4) . . ?
F1 C55 C56 118.1(6) . . ?
C54 C55 U1 76.2(3) . . ?
C54 C55 F1 118.6(6) . . ?
C54 C55 C56 123.3(7) . . ?
C56 C55 U1 72.3(3) . . ?
U1 C56 H56 115.0 . . ?
C55 C56 U1 85.5(3) . . ?
C55 C56 H56 120.8 . . ?
C55 C56 C57 118.4(5) . . ?
C57 C56 U1 69.2(3) . . ?
C57 C56 H56 120.8 . . ?
U1 C57 H57 109.3 . . ?
C52 C57 U1 73.7(3) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 U1 87.1(3) . . ?
C56 C57 C52 119.7(5) . . ?
C56 C57 H57 120.2 . . ?
C1 C77 C3 119.1(3) . . ?
C1 C77 C16 120.9(3) . . ?
C3 C77 C16 119.8(3) . . ?
C65 C64 B1 126.8(3) . . ?
C69 C64 C65 113.2(4) . . ?
C69 C64 B1 119.5(3) . . ?
F8 C65 C64 121.1(3) . . ?
F8 C65 C66 115.1(3) . . ?
C66 C65 C64 123.7(4) . . ?
F9 C66 C65 120.4(4) . . ?
F9 C66 C67 119.2(4) . . ?
C67 C66 C65 120.5(4) . . ?
F10 C67 C66 120.6(4) . . ?
F10 C67 C68 121.0(4) . . ?
C66 C67 C68 118.3(4) . . ?
F11 C68 C67 119.4(4) . . ?
F11 C68 C69 121.4(4) . . ?
C67 C68 C69 119.2(4) . . ?
F12 C69 C64 119.1(3) . . ?
F12 C69 C68 115.9(3) . . ?
C68 C69 C64 125.0(4) . . ?
C71 C70 C75 113.9(4) . . ?
C71 C70 B1 119.2(3) . . ?
C75 C70 B1 126.5(4) . . ?
F13 C71 C70 119.7(4) . . ?
F13 C71 C72 116.3(4) . . ?
C72 C71 C70 124.0(4) . . ?
F14 C72 C71 120.3(4) . . ?
F14 C72 C73 120.1(4) . . ?
C73 C72 C71 119.6(4) . . ?
F15 C73 C72 120.3(4) . . ?
F15 C73 C74 120.6(4) . . ?
C74 C73 C72 119.1(4) . . ?
F16 C74 C73 120.4(4) . . ?
F16 C74 C75 119.6(4) . . ?
C73 C74 C75 120.0(4) . . ?
F17 C75 C70 121.7(4) . . ?
F17 C75 C74 115.0(4) . . ?
C74 C75 C70 123.3(4) . . ?
C78 C76 B1 119.1(3) . . ?
C82 C76 C78 113.0(4) . . ?
C82 C76 B1 127.5(3) . . ?
F22 C78 C76 118.8(4) . . ?
F22 C78 C79 116.5(4) . . ?
C79 C78 C76 124.7(4) . . ?
F21 C79 C78 121.2(4) . . ?
F21 C79 C80 119.2(4) . . ?
C78 C79 C80 119.5(4) . . ?
F20 C80 C79 120.5(4) . . ?
F20 C80 C81 120.6(4) . . ?
C81 C80 C79 119.0(4) . . ?
F19 C81 C80 119.8(4) . . ?
F19 C81 C82 120.6(4) . . ?
C80 C81 C82 119.6(4) . . ?
F18 C82 C76 121.0(3) . . ?
F18 C82 C81 114.8(4) . . ?
C81 C82 C76 124.2(4) . . ?
C84 C83 C88 112.6(4) . . ?
C84 C83 B1 126.4(3) . . ?
C88 C83 B1 120.4(3) . . ?
F3 C84 C83 120.8(4) . . ?
F3 C84 C85 114.9(4) . . ?
C85 C84 C83 124.3(4) . . ?
F4 C85 C84 120.8(5) . . ?
F4 C85 C86 119.0(4) . . ?
C86 C85 C84 120.1(4) . . ?
F5 C86 C85 121.3(4) . . ?
F5 C86 C87 120.2(4) . . ?
C85 C86 C87 118.5(4) . . ?
F6 C87 C86 119.7(4) . . ?
F6 C87 C88 120.7(4) . . ?
C88 C87 C86 119.6(4) . . ?
F7 C88 C83 118.7(3) . . ?
F7 C88 C87 116.4(4) . . ?
C87 C88 C83 124.9(4) . . ?
C64 B1 C70 112.9(3) . . ?
C76 B1 C64 100.4(3) . . ?
C76 B1 C70 114.4(3) . . ?
C83 B1 C64 114.4(3) . . ?
C83 B1 C70 101.5(3) . . ?
C83 B1 C76 113.9(3) . . ?
F2 C58 C59 117.7(4) . . ?
F2 C58 C63 117.8(4) . . ?
C59 C58 C63 124.3(6) . . ?
C58 C59 H59 122.1 . . ?
C58 C59 C60 115.9(8) . . ?
C60 C59 H59 122.1 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.3(7) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 118.0 . . ?
C60 C61 C62 123.9(7) . . ?
C62 C61 H61 118.0 . . ?
C61 C62 H62 121.7 . . ?
C61 C62 C63 116.6(8) . . ?
C63 C62 H62 121.7 . . ?
C58 C63 C62 118.8(7) . . ?
C58 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C59A C58A H58A 118.1 . . ?
C63A C58A H58A 118.1 . . ?
C63A C58A C59A 123.7(7) . . ?
C58A C59A H59A 122.6 . . ?
C58A C59A C60A 114.7(9) . . ?
C60A C59A H59A 122.6 . . ?
C59A C60A H60A 120.7 . . ?
C61A C60A C59A 118.6(8) . . ?
C61A C60A H60A 120.7 . . ?
F2A C61A C60A 117.2(5) . . ?
F2A C61A C62A 117.0(5) . . ?
C60A C61A C62A 123.7(7) . . ?
C61A C62A H62A 121.7 . . ?
C61A C62A C63A 116.5(9) . . ?
C63A C62A H62A 121.7 . . ?
C58A C63A C62A 118.8(8) . . ?
C58A C63A H63A 120.6 . . ?
C62A C63A H63A 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 F1 C55 C54 -93.4(6) . . . . ?
U1 F1 C55 C56 87.7(6) . . . . ?
U1 O1 C11 C4 5.7(4) . . . . ?
U1 O1 C11 C10 -174.2(3) . . . . ?
U1 O1 C12 C5 -4.5(4) . . . . ?
U1 O1 C12 C13 176.5(3) . . . . ?
U1 N1 C4 C3 171.5(3) . . . . ?
U1 N1 C4 C11 -7.8(5) . . . . ?
U1 N1 C24 C25 -91.3(3) . . . . ?
U1 N1 C24 C29 86.4(4) . . . . ?
U1 N2 C5 C6 -177.5(3) . . . . ?
U1 N2 C5 C12 3.0(5) . . . . ?
U1 N2 C36 C37 -92.7(4) . . . . ?
U1 N2 C36 C41 85.6(4) . . . . ?
U1 C52 C53 C54 -75.4(5) . . . . ?
U1 C52 C57 C56 76.8(5) . . . . ?
U1 C53 C54 C55 -67.7(5) . . . . ?
U1 C54 C55 F1 123.6(5) . . . . ?
U1 C54 C55 C56 -57.6(6) . . . . ?
U1 C55 C56 C57 -63.4(4) . . . . ?
U1 C56 C57 C52 -69.4(4) . . . . ?
F1 C55 C56 U1 -121.8(5) . . . . ?
F1 C55 C56 C57 174.8(5) . . . . ?
O1 C12 C13 C8 179.0(3) . . . . ?
O1 C12 C13 C9 -3.6(6) . . . . ?
N1 C4 C11 O1 0.6(5) . . . . ?
N1 C4 C11 C10 -179.6(4) . . . . ?
N1 C24 C25 C26 172.1(4) . . . . ?
N1 C24 C25 C33 -9.3(5) . . . . ?
N1 C24 C29 C28 -173.2(3) . . . . ?
N1 C24 C29 C30 9.7(6) . . . . ?
N2 C5 C6 C7 179.6(4) . . . . ?
N2 C5 C12 O1 1.2(5) . . . . ?
N2 C5 C12 C13 -179.8(4) . . . . ?
N2 C36 C37 C38 173.8(3) . . . . ?
N2 C36 C37 C45 -6.9(6) . . . . ?
N2 C36 C41 C40 -172.8(4) . . . . ?
N2 C36 C41 C42 11.8(6) . . . . ?
C1 C10 C11 O1 178.5(4) . . . . ?
C1 C10 C11 C4 -1.4(6) . . . . ?
C3 C4 C11 O1 -178.9(3) . . . . ?
C3 C4 C11 C10 1.0(6) . . . . ?
C4 N1 C24 C25 91.1(4) . . . . ?
C4 N1 C24 C29 -91.2(4) . . . . ?
C4 C3 C77 C1 -1.5(6) . . . . ?
C4 C3 C77 C16 -177.4(4) . . . . ?
C5 N2 C36 C37 83.0(4) . . . . ?
C5 N2 C36 C41 -98.7(4) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C5 C6 C7 C20 179.6(4) . . . . ?
C5 C12 C13 C8 0.2(6) . . . . ?
C5 C12 C13 C9 177.6(4) . . . . ?
C6 C5 C12 O1 -178.3(3) . . . . ?
C6 C5 C12 C13 0.6(6) . . . . ?
C6 C7 C8 C13 0.6(6) . . . . ?
C6 C7 C20 C21 -60.5(5) . . . . ?
C6 C7 C20 C22 57.5(5) . . . . ?
C6 C7 C20 C23 178.3(4) . . . . ?
C7 C8 C13 C9 -178.2(4) . . . . ?
C7 C8 C13 C12 -0.8(6) . . . . ?
C8 C7 C20 C21 118.7(4) . . . . ?
C8 C7 C20 C22 -123.3(4) . . . . ?
C8 C7 C20 C23 -2.5(6) . . . . ?
C9 C10 C11 O1 -1.1(6) . . . . ?
C9 C10 C11 C4 179.1(4) . . . . ?
C10 C1 C77 C3 1.1(6) . . . . ?
C10 C1 C77 C16 176.9(4) . . . . ?
C10 C9 C13 C8 -174.0(4) . . . . ?
C10 C9 C13 C12 8.8(6) . . . . ?
C11 O1 C12 C5 174.1(3) . . . . ?
C11 O1 C12 C13 -4.9(5) . . . . ?
C12 O1 C11 C4 -172.9(3) . . . . ?
C12 O1 C11 C10 7.3(5) . . . . ?
C12 C5 C6 C7 -0.9(6) . . . . ?
C13 C9 C10 C1 173.9(4) . . . . ?
C13 C9 C10 C11 -6.6(6) . . . . ?
C14 C9 C10 C1 -66.3(5) . . . . ?
C14 C9 C10 C11 113.2(4) . . . . ?
C14 C9 C13 C8 66.3(5) . . . . ?
C14 C9 C13 C12 -110.9(4) . . . . ?
C15 C9 C10 C1 54.2(5) . . . . ?
C15 C9 C10 C11 -126.3(4) . . . . ?
C15 C9 C13 C8 -54.3(5) . . . . ?
C15 C9 C13 C12 128.5(4) . . . . ?
C17 C16 C77 C1 142.3(4) . . . . ?
C17 C16 C77 C3 -41.9(5) . . . . ?
C18 C16 C77 C1 -97.9(4) . . . . ?
C18 C16 C77 C3 77.8(4) . . . . ?
C19 C16 C77 C1 21.4(5) . . . . ?
C19 C16 C77 C3 -162.8(4) . . . . ?
C20 C7 C8 C13 -178.6(4) . . . . ?
C24 N1 C4 C3 -11.3(6) . . . . ?
C24 N1 C4 C11 169.4(3) . . . . ?
C24 C25 C26 C27 1.9(6) . . . . ?
C24 C25 C33 C34 -112.1(4) . . . . ?
C24 C25 C33 C35 125.0(4) . . . . ?
C24 C29 C30 C31 90.0(5) . . . . ?
C24 C29 C30 C32 -146.2(4) . . . . ?
C25 C24 C29 C28 4.4(6) . . . . ?
C25 C24 C29 C30 -172.6(4) . . . . ?
C25 C26 C27 C28 2.6(6) . . . . ?
C26 C25 C33 C34 66.4(5) . . . . ?
C26 C25 C33 C35 -56.5(5) . . . . ?
C26 C27 C28 C29 -3.8(6) . . . . ?
C27 C28 C29 C24 0.3(6) . . . . ?
C27 C28 C29 C30 177.4(4) . . . . ?
C28 C29 C30 C31 -87.0(5) . . . . ?
C28 C29 C30 C32 36.8(6) . . . . ?
C29 C24 C25 C26 -5.5(5) . . . . ?
C29 C24 C25 C33 173.1(4) . . . . ?
C33 C25 C26 C27 -176.7(4) . . . . ?
C36 N2 C5 C6 7.4(6) . . . . ?
C36 N2 C5 C12 -172.1(3) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C36 C37 C45 C46 103.2(5) . . . . ?
C36 C37 C45 C47 -132.5(5) . . . . ?
C36 C41 C42 C43 104.4(4) . . . . ?
C36 C41 C42 C44 -132.7(4) . . . . ?
C37 C36 C41 C40 5.4(6) . . . . ?
C37 C36 C41 C42 -170.0(4) . . . . ?
C37 C38 C39 C40 3.8(6) . . . . ?
C38 C37 C45 C46 -77.5(5) . . . . ?
C38 C37 C45 C47 46.7(6) . . . . ?
C38 C39 C40 C41 -2.8(6) . . . . ?
C39 C40 C41 C36 -1.7(6) . . . . ?
C39 C40 C41 C42 173.8(4) . . . . ?
C40 C41 C42 C43 -70.9(5) . . . . ?
C40 C41 C42 C44 52.0(5) . . . . ?
C41 C36 C37 C38 -4.4(6) . . . . ?
C41 C36 C37 C45 174.9(4) . . . . ?
C45 C37 C38 C39 -179.6(4) . . . . ?
C49 Si1 C48 U1 56.3(4) . . . . ?
C50 Si1 C48 U1 176.1(3) . . . . ?
C51 Si1 C48 U1 -64.7(4) . . . . ?
C52 C53 C54 U1 66.2(5) . . . . ?
C52 C53 C54 C55 -1.6(8) . . . . ?
C53 C52 C57 U1 -78.5(4) . . . . ?
C53 C52 C57 C56 -1.7(8) . . . . ?
C53 C54 C55 U1 60.8(5) . . . . ?
C53 C54 C55 F1 -175.6(5) . . . . ?
C53 C54 C55 C56 3.2(9) . . . . ?
C54 C55 C56 U1 59.4(6) . . . . ?
C54 C55 C56 C57 -4.0(9) . . . . ?
C55 C56 C57 U1 72.5(5) . . . . ?
C55 C56 C57 C52 3.1(8) . . . . ?
C57 C52 C53 U1 76.3(4) . . . . ?
C57 C52 C53 C54 0.9(8) . . . . ?
C77 C1 C10 C9 179.8(4) . . . . ?
C77 C1 C10 C11 0.3(6) . . . . ?
C77 C3 C4 N1 -178.8(4) . . . . ?
C77 C3 C4 C11 0.5(6) . . . . ?
F3 C84 C85 F4 1.0(6) . . . . ?
F3 C84 C85 C86 -178.6(4) . . . . ?
F4 C85 C86 F5 -2.3(7) . . . . ?
F4 C85 C86 C87 179.1(4) . . . . ?
F5 C86 C87 F6 2.7(6) . . . . ?
F5 C86 C87 C88 -176.8(4) . . . . ?
F6 C87 C88 F7 -1.5(6) . . . . ?
F6 C87 C88 C83 179.1(4) . . . . ?
F8 C65 C66 F9 0.6(6) . . . . ?
F8 C65 C66 C67 179.9(4) . . . . ?
F9 C66 C67 F10 -0.5(6) . . . . ?
F9 C66 C67 C68 177.9(4) . . . . ?
F10 C67 C68 F11 -0.9(7) . . . . ?
F10 C67 C68 C69 179.2(4) . . . . ?
F11 C68 C69 F12 0.6(6) . . . . ?
F11 C68 C69 C64 -179.0(4) . . . . ?
F13 C71 C72 F14 -0.3(6) . . . . ?
F13 C71 C72 C73 178.6(4) . . . . ?
F14 C72 C73 F15 -0.6(7) . . . . ?
F14 C72 C73 C74 178.9(4) . . . . ?
F15 C73 C74 F16 0.7(7) . . . . ?
F15 C73 C74 C75 -179.1(4) . . . . ?
F16 C74 C75 F17 0.6(6) . . . . ?
F16 C74 C75 C70 179.9(4) . . . . ?
F19 C81 C82 F18 -0.8(5) . . . . ?
F19 C81 C82 C76 180.0(4) . . . . ?
F20 C80 C81 F19 -0.2(6) . . . . ?
F20 C80 C81 C82 -179.0(4) . . . . ?
F21 C79 C80 F20 -0.1(6) . . . . ?
F21 C79 C80 C81 179.8(4) . . . . ?
F22 C78 C79 F21 0.4(6) . . . . ?
F22 C78 C79 C80 -178.8(4) . . . . ?
C64 C65 C66 F9 -178.9(4) . . . . ?
C64 C65 C66 C67 0.4(7) . . . . ?
C65 C64 C69 F12 178.6(3) . . . . ?
C65 C64 C69 C68 -1.9(6) . . . . ?
C65 C64 B1 C70 134.6(4) . . . . ?
C65 C64 B1 C76 -103.2(4) . . . . ?
C65 C64 B1 C83 19.1(6) . . . . ?
C65 C66 C67 F10 -179.9(4) . . . . ?
C65 C66 C67 C68 -1.4(7) . . . . ?
C66 C67 C68 F11 -179.3(4) . . . . ?
C66 C67 C68 C69 0.8(7) . . . . ?
C67 C68 C69 F12 -179.5(4) . . . . ?
C67 C68 C69 C64 0.9(7) . . . . ?
C69 C64 C65 F8 -178.3(4) . . . . ?
C69 C64 C65 C66 1.2(6) . . . . ?
C69 C64 B1 C70 -54.4(5) . . . . ?
C69 C64 B1 C76 67.8(4) . . . . ?
C69 C64 B1 C83 -169.8(4) . . . . ?
C70 C71 C72 F14 178.5(4) . . . . ?
C70 C71 C72 C73 -2.5(7) . . . . ?
C71 C70 C75 F17 177.3(4) . . . . ?
C71 C70 C75 C74 -2.0(6) . . . . ?
C71 C70 B1 C64 168.3(3) . . . . ?
C71 C70 B1 C76 54.3(5) . . . . ?
C71 C70 B1 C83 -68.8(4) . . . . ?
C71 C72 C73 F15 -179.6(4) . . . . ?
C71 C72 C73 C74 -0.1(7) . . . . ?
C72 C73 C74 F16 -178.8(4) . . . . ?
C72 C73 C74 C75 1.4(7) . . . . ?
C73 C74 C75 F17 -179.6(4) . . . . ?
C73 C74 C75 C70 -0.4(7) . . . . ?
C75 C70 C71 F13 -177.8(4) . . . . ?
C75 C70 C71 C72 3.4(6) . . . . ?
C75 C70 B1 C64 -18.4(5) . . . . ?
C75 C70 B1 C76 -132.4(4) . . . . ?
C75 C70 B1 C83 104.5(4) . . . . ?
C76 C78 C79 F21 -179.8(4) . . . . ?
C76 C78 C79 C80 1.0(7) . . . . ?
C78 C76 C82 F18 -178.1(3) . . . . ?
C78 C76 C82 C81 1.0(6) . . . . ?
C78 C76 B1 C64 66.9(4) . . . . ?
C78 C76 B1 C70 -171.9(3) . . . . ?
C78 C76 B1 C83 -55.8(5) . . . . ?
C78 C79 C80 F20 179.1(4) . . . . ?
C78 C79 C80 C81 -1.0(7) . . . . ?
C79 C80 C81 F19 180.0(4) . . . . ?
C79 C80 C81 C82 1.1(6) . . . . ?
C80 C81 C82 F18 178.1(4) . . . . ?
C80 C81 C82 C76 -1.2(6) . . . . ?
C82 C76 C78 F22 178.8(3) . . . . ?
C82 C76 C78 C79 -1.0(6) . . . . ?
C82 C76 B1 C64 -105.8(4) . . . . ?
C82 C76 B1 C70 15.3(6) . . . . ?
C82 C76 B1 C83 131.4(4) . . . . ?
C83 C84 C85 F4 179.8(4) . . . . ?
C83 C84 C85 C86 0.2(7) . . . . ?
C84 C83 C88 F7 -179.1(3) . . . . ?
C84 C83 C88 C87 0.2(6) . . . . ?
C84 C83 B1 C64 -134.2(4) . . . . ?
C84 C83 B1 C70 103.9(4) . . . . ?
C84 C83 B1 C76 -19.5(5) . . . . ?
C84 C85 C86 F5 177.3(4) . . . . ?
C84 C85 C86 C87 -1.3(7) . . . . ?
C85 C86 C87 F6 -178.6(4) . . . . ?
C85 C86 C87 C88 1.9(7) . . . . ?
C86 C87 C88 F7 178.0(4) . . . . ?
C86 C87 C88 C83 -1.4(7) . . . . ?
C88 C83 C84 F3 179.1(3) . . . . ?
C88 C83 C84 C85 0.3(6) . . . . ?
C88 C83 B1 C64 56.1(5) . . . . ?
C88 C83 B1 C70 -65.8(4) . . . . ?
C88 C83 B1 C76 170.8(3) . . . . ?
B1 C64 C65 F8 -6.7(6) . . . . ?
B1 C64 C65 C66 172.7(4) . . . . ?
B1 C64 C69 F12 6.4(6) . . . . ?
B1 C64 C69 C68 -174.1(4) . . . . ?
B1 C70 C71 F13 -3.6(6) . . . . ?
B1 C70 C71 C72 177.6(4) . . . . ?
B1 C70 C75 F17 3.6(6) . . . . ?
B1 C70 C75 C74 -175.6(4) . . . . ?
B1 C76 C78 F22 5.1(5) . . . . ?
B1 C76 C78 C79 -174.7(4) . . . . ?
B1 C76 C82 F18 -5.0(6) . . . . ?
B1 C76 C82 C81 174.2(4) . . . . ?
B1 C83 C84 F3 8.7(6) . . . . ?
B1 C83 C84 C85 -170.1(4) . . . . ?
B1 C83 C88 F7 -8.1(5) . . . . ?
B1 C83 C88 C87 171.3(4) . . . . ?
F2 C58 C59 C60 -172.0(13) . . . . ?
F2 C58 C63 C62 174.9(14) . . . . ?
C58 C59 C60 C61 -10(2) . . . . ?
C59 C58 C63 C62 -11(2) . . . . ?
C59 C60 C61 C62 5(2) . . . . ?
C60 C61 C62 C63 -1(2) . . . . ?
C61 C62 C63 C58 4(2) . . . . ?
C63 C58 C59 C60 13(2) . . . . ?
F2A C61A C62A C63A 161(3) . . . . ?
C58A C59A C60A C61A 22(3) . . . . ?
C59A C58A C63A C62A 10(4) . . . . ?
C59A C60A C61A F2A -174(2) . . . . ?
C59A C60A C61A C62A -12(3) . . . . ?
C60A C61A C62A C63A -1(4) . . . . ?
C61A C62A C63A C58A 3(4) . . . . ?
C63A C58A C59A C60A -22(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT973_XA2_U_R_PhF_cation  
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       1.52 eA-3  
RESPONSE: A numerical absorption correction was applied to the
data; attempt at a further twin refinement did not improve the model.
;
# end Validation Reply Form

