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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dan9698
_database_code_depnum_ccdc_archive 'CCDC 2022371'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H74 B F12 N2 O Si3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1258.37

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0609(7)
_cell_length_b                   12.8451(9)
_cell_length_c                   22.3125(14)
_cell_angle_alpha                85.936(2)
_cell_angle_beta                 75.667(2)
_cell_angle_gamma                84.697(2)
_cell_volume                     3330.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4707
_cell_measurement_theta_min      2.5039
_cell_measurement_theta_max      26.4847
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.038
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1318

_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            51547
_diffrn_reflns_av_R_equivalents  0.1463
_diffrn_reflns_av_unetI/netI     0.1177
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_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.

One half hexane molecule is disordered over two positions. 
Several restraints (SADI, SAME, ISOR and SIMU) were used in
order to improve refinement stability.

Additionally, a second badly disordered half toluene molecule
was found in the asymmetrical unit and could not be satisfactorily
refined. The program SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71,
9-18) was therefore used to remove mathematically the effect of 
the solvent. 
The quoted formula and derived parameters are not included the
squeezed solvent molecule.
;

_reflns_number_total             12199
_reflns_number_gt                8179
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1652
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         12199
_refine_ls_number_parameters     830
_refine_ls_number_restraints     826
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+4.4449P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
F F 0.0171 0.0103 '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'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.2438(4) 0.4811(4) 0.8263(2) 0.0130(10) Uani d U . . 1.0 . .
N N1 0.0977(3) 0.8181(3) 0.88906(15) 0.0108(7) Uani d U . . 1.0 . .
N N2 0.2612(3) 0.7768(3) 0.91232(16) 0.0140(8) Uani d U . . 1.0 . .
O O1 0.2641(2) 0.5926(2) 0.80777(13) 0.0126(6) Uani d U . . 1.0 . .
Si Si1 0.27017(9) 0.71317(9) 0.78698(5) 0.0097(2) Uani d U . . 1.0 . .
Si Si2 0.41713(9) 0.82023(9) 0.73206(5) 0.0112(3) Uani d U . . 1.0 . .
Si Si3 0.23889(9) 0.81944(9) 0.70018(5) 0.0111(3) Uani d U . . 1.0 . .
C C1 0.2082(3) 0.7821(3) 0.86492(18) 0.0105(8) Uani d U . . 1.0 . .
C C2 0.0804(4) 0.8340(3) 0.95215(19) 0.0174(9) Uani d U . . 1.0 . .
C C3 0.1840(4) 0.8084(3) 0.96602(19) 0.0177(9) Uani d U . . 1.0 . .
C C4 0.0099(3) 0.8423(3) 0.8519(2) 0.0152(9) Uani d U . . 1.0 . .
H H4 0.045 0.8168 0.8095 0.018 Uiso calc U . R 1.0 . .
C C5 -0.0161(4) 0.9600(3) 0.8445(2) 0.0200(10) Uani d U . . 1.0 . .
H H5A -0.0559 0.9873 0.8847 0.03 Uiso calc U . R 1.0 . .
H H5B -0.0651 0.9749 0.8153 0.03 Uiso calc U . R 1.0 . .
H H5C 0.0558 0.9936 0.8286 0.03 Uiso calc U . R 1.0 . .
C C6 -0.0986(3) 0.7844(4) 0.8780(2) 0.0201(10) Uani d U . . 1.0 . .
H H6A -0.0779 0.716 0.8963 0.03 Uiso calc U . R 1.0 . .
H H6B -0.1356 0.7745 0.8446 0.03 Uiso calc U . R 1.0 . .
H H6C -0.1517 0.8256 0.9099 0.03 Uiso calc U . R 1.0 . .
C C7 -0.0325(4) 0.8635(4) 0.9949(2) 0.0250(11) Uani d U . . 1.0 . .
H H7A -0.0797 0.8035 1.0027 0.038 Uiso calc U . R 1.0 . .
H H7B -0.0718 0.9222 0.9759 0.038 Uiso calc U . R 1.0 . .
H H7C -0.0203 0.8841 1.034 0.038 Uiso calc U . R 1.0 . .
C C8 0.2087(4) 0.8119(4) 1.0276(2) 0.0306(12) Uani d U . . 1.0 . .
H H8A 0.2518 0.8728 1.0281 0.046 Uiso calc U . R 1.0 . .
H H8B 0.2543 0.7479 1.036 0.046 Uiso calc U . R 1.0 . .
H H8C 0.1363 0.8176 1.0595 0.046 Uiso calc U . R 1.0 . .
C C9 0.3868(3) 0.7468(3) 0.90656(19) 0.0141(9) Uani d U . . 1.0 . .
H H9 0.4233 0.7406 0.8614 0.017 Uiso calc U . R 1.0 . .
C C10 0.4453(4) 0.8316(4) 0.9290(2) 0.0205(10) Uani d U . . 1.0 . .
H H10A 0.4136 0.9007 0.917 0.031 Uiso calc U . R 1.0 . .
H H10B 0.528 0.8242 0.9102 0.031 Uiso calc U . R 1.0 . .
H H10C 0.432 0.8245 0.9742 0.031 Uiso calc U . R 1.0 . .
C C11 0.4086(4) 0.6408(4) 0.9384(2) 0.0217(10) Uani d U . . 1.0 . .
H H11A 0.3777 0.6447 0.9832 0.033 Uiso calc U . R 1.0 . .
H H11B 0.4914 0.6216 0.9296 0.033 Uiso calc U . R 1.0 . .
H H11C 0.3708 0.5878 0.9229 0.033 Uiso calc U . R 1.0 . .
C C21 0.5334(3) 0.7912(3) 0.65890(19) 0.0140(9) Uani d U . . 1.0 . .
C C22 0.5827(4) 0.8759(4) 0.6199(2) 0.0190(10) Uani d U . . 1.0 . .
C C23 0.6541(4) 0.8570(4) 0.5625(2) 0.0254(11) Uani d U . . 1.0 . .
H H23 0.6859 0.9148 0.5371 0.03 Uiso calc U . R 1.0 . .
C C24 0.6816(4) 0.7580(4) 0.5402(2) 0.0295(11) Uani d U . . 1.0 . .
C C25 0.6399(4) 0.6742(4) 0.5803(2) 0.0230(10) Uani d U . . 1.0 . .
H H25 0.6617 0.6048 0.5673 0.028 Uiso calc U . R 1.0 . .
C C26 0.5671(3) 0.6894(3) 0.63864(19) 0.0156(9) Uani d U . . 1.0 . .
C C27 0.5639(4) 0.9887(4) 0.6392(2) 0.0221(10) Uani d U . . 1.0 . .
H H27A 0.6174 1.0006 0.6642 0.033 Uiso calc U . R 1.0 . .
H H27B 0.4848 1.0021 0.6636 0.033 Uiso calc U . R 1.0 . .
H H27C 0.5772 1.0362 0.6022 0.033 Uiso calc U . R 1.0 . .
C C28 0.7515(5) 0.7399(5) 0.4748(2) 0.0447(16) Uani d U . . 1.0 . .
H H28A 0.7005 0.747 0.4464 0.067 Uiso calc U . R 1.0 . .
H H28B 0.7904 0.6694 0.4731 0.067 Uiso calc U . R 1.0 . .
H H28C 0.8087 0.7917 0.4624 0.067 Uiso calc U . R 1.0 . .
C C29 0.5295(4) 0.5932(3) 0.6786(2) 0.0199(10) Uani d U . . 1.0 . .
H H29A 0.5161 0.6084 0.7223 0.03 Uiso calc U . R 1.0 . .
H H29B 0.5895 0.5358 0.6688 0.03 Uiso calc U . R 1.0 . .
H H29C 0.4584 0.5727 0.6705 0.03 Uiso calc U . R 1.0 . .
C C31 0.4760(3) 0.9098(3) 0.77920(18) 0.0136(9) Uani d U . . 1.0 . .
C C32 0.5921(3) 0.8889(4) 0.78225(19) 0.0177(9) Uani d U . . 1.0 . .
C C33 0.6461(4) 0.9617(4) 0.8054(2) 0.0210(10) Uani d U . . 1.0 . .
H H33 0.7245 0.9471 0.806 0.025 Uiso calc U . R 1.0 . .
C C34 0.5890(4) 1.0563(4) 0.8278(2) 0.0228(10) Uani d U . . 1.0 . .
C C35 0.4725(4) 1.0726(3) 0.8292(2) 0.0208(10) Uani d U . . 1.0 . .
H H35 0.431 1.135 0.8455 0.025 Uiso calc U . R 1.0 . .
C C36 0.4155(4) 1.0001(3) 0.80733(19) 0.0166(9) Uani d U . . 1.0 . .
C C37 0.6597(4) 0.7866(4) 0.7638(2) 0.0221(10) Uani d U . . 1.0 . .
H H37A 0.6931 0.7896 0.719 0.033 Uiso calc U . R 1.0 . .
H H37B 0.6087 0.7295 0.7747 0.033 Uiso calc U . R 1.0 . .
H H37C 0.7213 0.7742 0.7856 0.033 Uiso calc U . R 1.0 . .
C C38 0.6499(5) 1.1358(4) 0.8513(2) 0.0348(13) Uani d U . . 1.0 . .
H H38A 0.6672 1.1935 0.8201 0.052 Uiso calc U . R 1.0 . .
H H38B 0.7215 1.1027 0.8595 0.052 Uiso calc U . R 1.0 . .
H H38C 0.6006 1.1631 0.8897 0.052 Uiso calc U . R 1.0 . .
C C39 0.2862(4) 1.0171(4) 0.8211(2) 0.0218(10) Uani d U . . 1.0 . .
H H39A 0.2532 0.9957 0.8644 0.033 Uiso calc U . R 1.0 . .
H H39B 0.2575 0.9753 0.7939 0.033 Uiso calc U . R 1.0 . .
H H39C 0.264 1.0914 0.8138 0.033 Uiso calc U . R 1.0 . .
C C41 0.2899(3) 0.7491(3) 0.62457(19) 0.0158(9) Uani d U . . 1.0 . .
C C42 0.3426(4) 0.8092(4) 0.5706(2) 0.0180(9) Uani d U . . 1.0 . .
C C43 0.3883(4) 0.7619(4) 0.5148(2) 0.0251(11) Uani d U . . 1.0 . .
H H43 0.4246 0.8033 0.4798 0.03 Uiso calc U . R 1.0 . .
C C44 0.3823(5) 0.6556(4) 0.5089(2) 0.0310(12) Uani d U . . 1.0 . .
C C45 0.3259(4) 0.5986(4) 0.5601(2) 0.0262(11) Uani d U . . 1.0 . .
H H45 0.318 0.5266 0.5562 0.031 Uiso calc U . R 1.0 . .
C C46 0.2798(4) 0.6420(3) 0.61754(19) 0.0168(9) Uani d U . . 1.0 . .
C C47 0.3483(4) 0.9264(3) 0.5710(2) 0.0201(10) Uani d U . . 1.0 . .
H H47A 0.4053 0.95 0.5343 0.03 Uiso calc U . R 1.0 . .
H H47B 0.3705 0.9433 0.6084 0.03 Uiso calc U . R 1.0 . .
H H47C 0.2729 0.9618 0.5706 0.03 Uiso calc U . R 1.0 . .
C C48 0.4322(6) 0.6061(5) 0.4473(2) 0.0498(17) Uani d U . . 1.0 . .
H H48A 0.4415 0.5299 0.454 0.075 Uiso calc U . R 1.0 . .
H H48B 0.5071 0.6326 0.4281 0.075 Uiso calc U . R 1.0 . .
H H48C 0.3803 0.6237 0.4199 0.075 Uiso calc U . R 1.0 . .
C C49 0.2213(4) 0.5685(3) 0.6692(2) 0.0195(10) Uani d U . . 1.0 . .
H H49A 0.2004 0.5076 0.6515 0.029 Uiso calc U . R 1.0 . .
H H49B 0.152 0.605 0.6939 0.029 Uiso calc U . R 1.0 . .
H H49C 0.2737 0.5452 0.6956 0.029 Uiso calc U . R 1.0 . .
C C51 0.1176(3) 0.9222(3) 0.69226(19) 0.0138(9) Uani d U . . 1.0 . .
C C52 0.1253(4) 1.0306(3) 0.6890(2) 0.0176(9) Uani d U . . 1.0 . .
C C53 0.0293(4) 1.0996(4) 0.6845(2) 0.0200(10) Uani d U . . 1.0 . .
H H53 0.0353 1.173 0.6836 0.024 Uiso calc U . R 1.0 . .
C C54 -0.0732(4) 1.0634(4) 0.6812(2) 0.0233(10) Uani d U . . 1.0 . .
C C55 -0.0797(4) 0.9559(4) 0.6820(2) 0.0205(10) Uani d U . . 1.0 . .
H H55 -0.1494 0.9299 0.6791 0.025 Uiso calc U . R 1.0 . .
C C56 0.0121(3) 0.8852(4) 0.68695(19) 0.0160(9) Uani d U . . 1.0 . .
C C57 0.2328(4) 1.0839(4) 0.6872(2) 0.0233(11) Uani d U . . 1.0 . .
H H57A 0.2905 1.0325 0.6985 0.035 Uiso calc U . R 1.0 . .
H H57B 0.2145 1.1397 0.7167 0.035 Uiso calc U . R 1.0 . .
H H57C 0.263 1.1139 0.6454 0.035 Uiso calc U . R 1.0 . .
C C58 -0.1750(4) 1.1395(4) 0.6763(3) 0.0345(13) Uani d U . . 1.0 . .
H H58A -0.1591 1.2102 0.684 0.052 Uiso calc U . R 1.0 . .
H H58B -0.2434 1.1186 0.7071 0.052 Uiso calc U . R 1.0 . .
H H58C -0.1881 1.1388 0.6347 0.052 Uiso calc U . R 1.0 . .
C C59 -0.0022(4) 0.7708(3) 0.6846(2) 0.0202(10) Uani d U . . 1.0 . .
H H59A -0.0814 0.7614 0.6834 0.03 Uiso calc U . R 1.0 . .
H H59B 0.0148 0.7331 0.7214 0.03 Uiso calc U . R 1.0 . .
H H59C 0.0506 0.7431 0.6473 0.03 Uiso calc U . R 1.0 . .
C C61 0.3542(3) 0.4108(3) 0.78394(19) 0.0127(9) Uani d U . . 1.0 . .
C C62 0.3530(3) 0.3443(3) 0.73828(19) 0.0136(9) Uani d U . . 1.0 . .
F F62 0.25401(19) 0.32988(19) 0.72200(11) 0.0176(5) Uani d U . . 1.0 . .
C C63 0.4495(4) 0.2884(3) 0.7054(2) 0.0178(9) Uani d U . . 1.0 . .
F F63 0.4402(2) 0.2240(2) 0.66146(12) 0.0271(6) Uani d U . . 1.0 . .
C C64 0.5560(4) 0.2981(4) 0.7148(2) 0.0210(10) Uani d U . . 1.0 . .
H H64 0.6228 0.2606 0.6918 0.025 Uiso calc U . R 1.0 . .
C C65 0.5609(3) 0.3651(4) 0.7593(2) 0.0189(10) Uani d U . . 1.0 . .
F F65 0.6643(2) 0.3804(2) 0.77008(13) 0.0298(7) Uani d U . . 1.0 . .
C C66 0.4640(3) 0.4193(3) 0.79197(19) 0.0149(9) Uani d U . . 1.0 . .
F F66 0.47871(19) 0.4849(2) 0.83385(11) 0.0210(6) Uani d U . . 1.0 . .
C C71 0.1187(3) 0.4458(3) 0.81940(19) 0.0135(9) Uani d U . . 1.0 . .
C C72 0.0926(3) 0.3429(3) 0.83035(18) 0.0134(9) Uani d U . . 1.0 . .
F F72 0.1712(2) 0.26988(18) 0.84511(11) 0.0189(6) Uani d U . . 1.0 . .
C C73 -0.0099(4) 0.3074(3) 0.8259(2) 0.0176(9) Uani d U . . 1.0 . .
F F73 -0.0241(2) 0.2036(2) 0.83509(12) 0.0255(6) Uani d U . . 1.0 . .
C C74 -0.0973(4) 0.3754(4) 0.8141(2) 0.0208(10) Uani d U . . 1.0 . .
H H74 -0.1685 0.352 0.8118 0.025 Uiso calc U . R 1.0 . .
C C75 -0.0760(4) 0.4792(4) 0.80585(19) 0.0177(9) Uani d U . . 1.0 . .
F F75 -0.1598(2) 0.5523(2) 0.79603(12) 0.0261(6) Uani d U . . 1.0 . .
C C76 0.0279(3) 0.5128(3) 0.80841(19) 0.0143(9) Uani d U . . 1.0 . .
F F76 0.03813(19) 0.61810(18) 0.80035(11) 0.0173(5) Uani d U . . 1.0 . .
C C81 0.2325(3) 0.4605(3) 0.90219(19) 0.0123(9) Uani d U . . 1.0 . .
C C82 0.2918(4) 0.3839(3) 0.9325(2) 0.0166(9) Uani d U . . 1.0 . .
F F82 0.3662(2) 0.31065(19) 0.90051(11) 0.0203(6) Uani d U . . 1.0 . .
C C83 0.2794(4) 0.3783(3) 0.9956(2) 0.0187(10) Uani d U . . 1.0 . .
F F83 0.3411(2) 0.3019(2) 1.02127(12) 0.0282(7) Uani d U . . 1.0 . .
C C84 0.2063(4) 0.4484(4) 1.0334(2) 0.0191(10) Uani d U . . 1.0 . .
H H84 0.1999 0.4459 1.0768 0.023 Uiso calc U . R 1.0 . .
C C85 0.1429(3) 0.5221(3) 1.00541(19) 0.0157(9) Uani d U . . 1.0 . .
F F85 0.0677(2) 0.5928(2) 1.03998(11) 0.0223(6) Uani d U . . 1.0 . .
C C86 0.1555(3) 0.5266(3) 0.9422(2) 0.0159(9) Uani d U . . 1.0 . .
F F86 0.08653(19) 0.59953(18) 0.91925(11) 0.0163(5) Uani d U . . 1.0 . .
C C91 0.8658(11) 0.4728(12) 0.6425(5) 0.067(4) Uani d U P D 0.75(2) A 1
H H91A 0.8839 0.4366 0.6795 0.101 Uiso calc U P R 0.75(2) A 1
H H91B 0.8459 0.5472 0.6499 0.101 Uiso calc U P R 0.75(2) A 1
H H91C 0.8007 0.4422 0.6333 0.101 Uiso calc U P R 0.75(2) A 1
C C92 0.9673(9) 0.4610(14) 0.5891(4) 0.074(3) Uani d U P D 0.75(2) A 1
H H92A 0.9876 0.3853 0.5833 0.089 Uiso calc U P R 0.75(2) A 1
H H92B 1.0327 0.49 0.5998 0.089 Uiso calc U P R 0.75(2) A 1
C C93 0.9534(10) 0.5128(12) 0.5279(4) 0.058(3) Uani d U P D 0.75(2) A 1
H H93A 0.8802 0.4934 0.5209 0.069 Uiso calc U P R 0.75(2) A 1
H H93B 0.9465 0.5896 0.5317 0.069 Uiso calc U P R 0.75(2) A 1
C C91A 0.882(3) 0.517(3) 0.6441(14) 0.064(9) Uani d U P D 0.25(2) A 2
H H91D 0.906 0.5535 0.6751 0.096 Uiso calc U P R 0.25(2) A 2
H H91E 0.8093 0.5506 0.6375 0.096 Uiso calc U P R 0.25(2) A 2
H H91F 0.8711 0.4436 0.6587 0.096 Uiso calc U P R 0.25(2) A 2
C C92A 0.972(3) 0.520(4) 0.5841(14) 0.077(7) Uani d U P D 0.25(2) A 2
H H92C 1.0454 0.4873 0.5918 0.092 Uiso calc U P R 0.25(2) A 2
H H92D 0.9837 0.5941 0.5707 0.092 Uiso calc U P R 0.25(2) A 2
C C93A 0.946(3) 0.466(4) 0.5316(15) 0.071(7) Uani d U P D 0.25(2) A 2
H H93C 0.8662 0.4818 0.528 0.085 Uiso calc U P R 0.25(2) A 2
H H93D 0.9643 0.3889 0.5341 0.085 Uiso calc U P R 0.25(2) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.487(6) ?
B1 C71 . 1.660(6) ?
B1 C61 . 1.660(6) ?
B1 C81 . 1.669(6) ?
N1 C1 . 1.358(5) ?
N1 C2 . 1.398(5) ?
N1 C4 . 1.499(5) ?
N2 C1 . 1.360(5) ?
N2 C3 . 1.383(5) ?
N2 C9 . 1.504(5) ?
O1 Si1 . 1.588(3) ?
Si1 C1 . 1.955(4) ?
Si1 Si3 . 2.3766(16) ?
Si1 Si2 . 2.3813(16) ?
Si2 C21 . 1.904(4) ?
Si2 C31 . 1.904(4) ?
Si2 Si3 . 2.4269(15) ?
Si3 C41 . 1.908(4) ?
Si3 C51 . 1.911(4) ?
C2 C3 . 1.366(6) ?
C2 C7 . 1.489(6) ?
C3 C8 . 1.482(6) ?
C4 C5 . 1.521(6) ?
C4 C6 . 1.532(6) ?
C4 H4 . 1.0 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C11 . 1.522(6) ?
C9 C10 . 1.526(6) ?
C9 H9 . 1.0 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C21 C26 . 1.406(6) ?
C21 C22 . 1.423(6) ?
C22 C23 . 1.379(6) ?
C22 C27 . 1.522(6) ?
C23 C24 . 1.380(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.397(7) ?
C24 C28 . 1.517(6) ?
C25 C26 . 1.394(6) ?
C25 H25 . 0.95 ?
C26 C29 . 1.508(6) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C31 C36 . 1.412(6) ?
C31 C32 . 1.419(6) ?
C32 C33 . 1.383(6) ?
C32 C37 . 1.508(6) ?
C33 C34 . 1.400(7) ?
C33 H33 . 0.95 ?
C34 C35 . 1.395(6) ?
C34 C38 . 1.505(6) ?
C35 C36 . 1.388(6) ?
C35 H35 . 0.95 ?
C36 C39 . 1.511(6) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C41 C46 . 1.415(6) ?
C41 C42 . 1.424(6) ?
C42 C43 . 1.388(6) ?
C42 C47 . 1.515(6) ?
C43 C44 . 1.391(7) ?
C43 H43 . 0.95 ?
C44 C45 . 1.376(7) ?
C44 C48 . 1.516(7) ?
C45 C46 . 1.398(6) ?
C45 H45 . 0.95 ?
C46 C49 . 1.510(6) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C51 C52 . 1.400(6) ?
C51 C56 . 1.432(6) ?
C52 C53 . 1.413(6) ?
C52 C57 . 1.511(6) ?
C53 C54 . 1.380(6) ?
C53 H53 . 0.95 ?
C54 C55 . 1.389(7) ?
C54 C58 . 1.518(6) ?
C55 C56 . 1.387(6) ?
C55 H55 . 0.95 ?
C56 C59 . 1.502(6) ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C61 C62 . 1.379(6) ?
C61 C66 . 1.394(6) ?
C62 F62 . 1.363(5) ?
C62 C63 . 1.380(6) ?
C63 F63 . 1.359(5) ?
C63 C64 . 1.369(6) ?
C64 C65 . 1.376(6) ?
C64 H64 . 0.95 ?
C65 F65 . 1.361(5) ?
C65 C66 . 1.372(6) ?
C66 F66 . 1.355(5) ?
C71 C72 . 1.378(6) ?
C71 C76 . 1.389(5) ?
C72 F72 . 1.354(4) ?
C72 C73 . 1.384(6) ?
C73 F73 . 1.355(5) ?
C73 C74 . 1.370(6) ?
C74 C75 . 1.372(6) ?
C74 H74 . 0.95 ?
C75 F75 . 1.362(5) ?
C75 C76 . 1.377(6) ?
C76 F76 . 1.365(5) ?
C81 C86 . 1.390(6) ?
C81 C82 . 1.397(6) ?
C82 F82 . 1.351(5) ?
C82 C83 . 1.375(6) ?
C83 F83 . 1.357(5) ?
C83 C84 . 1.376(6) ?
C84 C85 . 1.375(6) ?
C84 H84 . 0.95 ?
C85 F85 . 1.357(5) ?
C85 C86 . 1.377(6) ?
C86 F86 . 1.353(5) ?
C91 C92 . 1.486(10) ?
C91 H91A . 0.98 ?
C91 H91B . 0.98 ?
C91 H91C . 0.98 ?
C92 C93 . 1.516(11) ?
C92 H92A . 0.99 ?
C92 H92B . 0.99 ?
C93 C93 2_766 1.49(2) ?
C93 H93A . 0.99 ?
C93 H93B . 0.99 ?
C91A C92A . 1.503(16) ?
C91A H91D . 0.98 ?
C91A H91E . 0.98 ?
C91A H91F . 0.98 ?
C92A C93A . 1.516(17) ?
C92A H92C . 0.99 ?
C92A H92D . 0.99 ?
C93A C93A 2_766 1.89(8) ?
C93A H93C . 0.99 ?
C93A H93D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 C71 . . 114.5(3) ?
O1 B1 C61 . . 106.1(3) ?
C71 B1 C61 . . 112.2(3) ?
O1 B1 C81 . . 109.8(3) ?
C71 B1 C81 . . 101.9(3) ?
C61 B1 C81 . . 112.6(3) ?
C1 N1 C2 . . 110.3(3) ?
C1 N1 C4 . . 124.1(3) ?
C2 N1 C4 . . 125.5(3) ?
C1 N2 C3 . . 110.0(3) ?
C1 N2 C9 . . 125.1(3) ?
C3 N2 C9 . . 124.8(3) ?
B1 O1 Si1 . . 173.0(3) ?
O1 Si1 C1 . . 102.82(16) ?
O1 Si1 Si3 . . 135.48(12) ?
C1 Si1 Si3 . . 112.25(12) ?
O1 Si1 Si2 . . 135.27(12) ?
C1 Si1 Si2 . . 103.74(13) ?
Si3 Si1 Si2 . . 61.34(5) ?
C21 Si2 C31 . . 107.78(18) ?
C21 Si2 Si1 . . 128.49(15) ?
C31 Si2 Si1 . . 117.30(13) ?
C21 Si2 Si3 . . 104.22(13) ?
C31 Si2 Si3 . . 134.85(14) ?
Si1 Si2 Si3 . . 59.24(5) ?
C41 Si3 C51 . . 108.55(18) ?
C41 Si3 Si1 . . 112.47(14) ?
C51 Si3 Si1 . . 131.09(14) ?
C41 Si3 Si2 . . 101.23(13) ?
C51 Si3 Si2 . . 135.04(15) ?
Si1 Si3 Si2 . . 59.43(5) ?
N1 C1 N2 . . 106.0(3) ?
N1 C1 Si1 . . 127.6(3) ?
N2 C1 Si1 . . 124.2(3) ?
C3 C2 N1 . . 106.0(4) ?
C3 C2 C7 . . 128.6(4) ?
N1 C2 C7 . . 125.2(4) ?
C2 C3 N2 . . 107.6(4) ?
C2 C3 C8 . . 126.2(4) ?
N2 C3 C8 . . 126.2(4) ?
N1 C4 C5 . . 110.5(3) ?
N1 C4 C6 . . 112.5(3) ?
C5 C4 C6 . . 112.5(3) ?
N1 C4 H4 . . 107.0 ?
C5 C4 H4 . . 107.0 ?
C6 C4 H4 . . 107.0 ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4 C6 H6A . . 109.5 ?
C4 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C4 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N2 C9 C11 . . 112.6(3) ?
N2 C9 C10 . . 111.9(3) ?
C11 C9 C10 . . 111.2(3) ?
N2 C9 H9 . . 106.9 ?
C11 C9 H9 . . 106.9 ?
C10 C9 H9 . . 106.9 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C26 C21 C22 . . 117.6(4) ?
C26 C21 Si2 . . 122.9(3) ?
C22 C21 Si2 . . 119.3(3) ?
C23 C22 C21 . . 119.9(4) ?
C23 C22 C27 . . 117.0(4) ?
C21 C22 C27 . . 123.0(4) ?
C22 C23 C24 . . 122.9(5) ?
C22 C23 H23 . . 118.5 ?
C24 C23 H23 . . 118.5 ?
C23 C24 C25 . . 117.1(4) ?
C23 C24 C28 . . 122.0(5) ?
C25 C24 C28 . . 120.9(5) ?
C26 C25 C24 . . 121.9(4) ?
C26 C25 H25 . . 119.0 ?
C24 C25 H25 . . 119.0 ?
C25 C26 C21 . . 120.2(4) ?
C25 C26 C29 . . 117.4(4) ?
C21 C26 C29 . . 122.4(4) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C36 C31 C32 . . 117.5(4) ?
C36 C31 Si2 . . 124.8(3) ?
C32 C31 Si2 . . 117.6(3) ?
C33 C32 C31 . . 120.1(4) ?
C33 C32 C37 . . 117.3(4) ?
C31 C32 C37 . . 122.5(4) ?
C32 C33 C34 . . 122.1(4) ?
C32 C33 H33 . . 118.9 ?
C34 C33 H33 . . 118.9 ?
C35 C34 C33 . . 117.4(4) ?
C35 C34 C38 . . 121.2(4) ?
C33 C34 C38 . . 121.4(4) ?
C36 C35 C34 . . 121.7(4) ?
C36 C35 H35 . . 119.1 ?
C34 C35 H35 . . 119.1 ?
C35 C36 C31 . . 120.6(4) ?
C35 C36 C39 . . 116.8(4) ?
C31 C36 C39 . . 122.3(4) ?
C32 C37 H37A . . 109.5 ?
C32 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C32 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C34 C38 H38A . . 109.5 ?
C34 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C34 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C36 C39 H39A . . 109.5 ?
C36 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C36 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C46 C41 C42 . . 117.2(4) ?
C46 C41 Si3 . . 125.5(3) ?
C42 C41 Si3 . . 117.4(3) ?
C43 C42 C41 . . 120.6(4) ?
C43 C42 C47 . . 117.4(4) ?
C41 C42 C47 . . 122.0(4) ?
C42 C43 C44 . . 121.9(4) ?
C42 C43 H43 . . 119.1 ?
C44 C43 H43 . . 119.1 ?
C45 C44 C43 . . 117.5(4) ?
C45 C44 C48 . . 121.6(5) ?
C43 C44 C48 . . 120.8(5) ?
C44 C45 C46 . . 122.9(5) ?
C44 C45 H45 . . 118.6 ?
C46 C45 H45 . . 118.6 ?
C45 C46 C41 . . 119.8(4) ?
C45 C46 C49 . . 116.2(4) ?
C41 C46 C49 . . 124.0(4) ?
C42 C47 H47A . . 109.5 ?
C42 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C42 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C44 C48 H48A . . 109.5 ?
C44 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C44 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C46 C49 H49A . . 109.5 ?
C46 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C46 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C52 C51 C56 . . 117.6(4) ?
C52 C51 Si3 . . 125.0(3) ?
C56 C51 Si3 . . 117.3(3) ?
C51 C52 C53 . . 120.2(4) ?
C51 C52 C57 . . 125.2(4) ?
C53 C52 C57 . . 114.5(4) ?
C54 C53 C52 . . 121.8(4) ?
C54 C53 H53 . . 119.1 ?
C52 C53 H53 . . 119.1 ?
C53 C54 C55 . . 118.1(4) ?
C53 C54 C58 . . 120.6(4) ?
C55 C54 C58 . . 121.3(4) ?
C56 C55 C54 . . 122.1(4) ?
C56 C55 H55 . . 118.9 ?
C54 C55 H55 . . 118.9 ?
C55 C56 C51 . . 120.1(4) ?
C55 C56 C59 . . 117.9(4) ?
C51 C56 C59 . . 122.0(4) ?
C52 C57 H57A . . 109.5 ?
C52 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C52 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C54 C58 H58A . . 109.5 ?
C54 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C54 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C56 C59 H59A . . 109.5 ?
C56 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C56 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C62 C61 C66 . . 113.1(4) ?
C62 C61 B1 . . 127.7(4) ?
C66 C61 B1 . . 119.2(4) ?
F62 C62 C61 . . 121.4(3) ?
F62 C62 C63 . . 114.9(4) ?
C61 C62 C63 . . 123.7(4) ?
F63 C63 C64 . . 118.5(4) ?
F63 C63 C62 . . 119.8(4) ?
C64 C63 C62 . . 121.7(4) ?
C63 C64 C65 . . 116.2(4) ?
C63 C64 H64 . . 121.9 ?
C65 C64 H64 . . 121.9 ?
F65 C65 C66 . . 119.2(4) ?
F65 C65 C64 . . 119.5(4) ?
C66 C65 C64 . . 121.3(4) ?
F66 C66 C65 . . 116.5(4) ?
F66 C66 C61 . . 119.6(4) ?
C65 C66 C61 . . 123.9(4) ?
C72 C71 C76 . . 113.2(4) ?
C72 C71 B1 . . 120.5(4) ?
C76 C71 B1 . . 126.1(4) ?
F72 C72 C71 . . 119.4(4) ?
F72 C72 C73 . . 116.6(4) ?
C71 C72 C73 . . 124.0(4) ?
F73 C73 C74 . . 119.9(4) ?
F73 C73 C72 . . 118.8(4) ?
C74 C73 C72 . . 121.3(4) ?
C73 C74 C75 . . 116.1(4) ?
C73 C74 H74 . . 121.9 ?
C75 C74 H74 . . 121.9 ?
F75 C75 C74 . . 119.8(4) ?
F75 C75 C76 . . 118.3(4) ?
C74 C75 C76 . . 121.8(4) ?
F76 C76 C75 . . 116.4(4) ?
F76 C76 C71 . . 120.1(4) ?
C75 C76 C71 . . 123.5(4) ?
C86 C81 C82 . . 113.4(4) ?
C86 C81 B1 . . 118.1(3) ?
C82 C81 B1 . . 128.4(4) ?
F82 C82 C83 . . 116.0(4) ?
F82 C82 C81 . . 120.9(4) ?
C83 C82 C81 . . 123.1(4) ?
F83 C83 C82 . . 119.3(4) ?
F83 C83 C84 . . 119.0(4) ?
C82 C83 C84 . . 121.7(4) ?
C85 C84 C83 . . 116.8(4) ?
C85 C84 H84 . . 121.6 ?
C83 C84 H84 . . 121.6 ?
F85 C85 C84 . . 120.0(4) ?
F85 C85 C86 . . 119.0(4) ?
C84 C85 C86 . . 121.0(4) ?
F86 C86 C85 . . 116.6(4) ?
F86 C86 C81 . . 119.5(4) ?
C85 C86 C81 . . 123.9(4) ?
C92 C91 H91A . . 109.5 ?
C92 C91 H91B . . 109.5 ?
H91A C91 H91B . . 109.5 ?
C92 C91 H91C . . 109.5 ?
H91A C91 H91C . . 109.5 ?
H91B C91 H91C . . 109.5 ?
C91 C92 C93 . . 116.1(9) ?
C91 C92 H92A . . 108.3 ?
C93 C92 H92A . . 108.3 ?
C91 C92 H92B . . 108.3 ?
C93 C92 H92B . . 108.3 ?
H92A C92 H92B . . 107.4 ?
C93 C93 C92 2_766 . 116.7(12) ?
C93 C93 H93A 2_766 . 108.1 ?
C92 C93 H93A . . 108.1 ?
C93 C93 H93B 2_766 . 108.1 ?
C92 C93 H93B . . 108.1 ?
H93A C93 H93B . . 107.3 ?
C92A C91A H91D . . 109.5 ?
C92A C91A H91E . . 109.5 ?
H91D C91A H91E . . 109.5 ?
C92A C91A H91F . . 109.5 ?
H91D C91A H91F . . 109.5 ?
H91E C91A H91F . . 109.5 ?
C91A C92A C93A . . 115.(2) ?
C91A C92A H92C . . 108.4 ?
C93A C92A H92C . . 108.4 ?
C91A C92A H92D . . 108.4 ?
C93A C92A H92D . . 108.4 ?
H92C C92A H92D . . 107.5 ?
C92A C93A C93A . 2_766 95.(3) ?
C92A C93A H93C . . 112.7 ?
C93A C93A H93C 2_766 . 112.7 ?
C92A C93A H93D . . 112.7 ?
C93A C93A H93D 2_766 . 112.7 ?
H93C C93A H93D . . 110.2 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N1 C1 N2 . . . . -0.9(5) ?
C4 N1 C1 N2 . . . . 176.1(3) ?
C2 N1 C1 Si1 . . . . 162.7(3) ?
C4 N1 C1 Si1 . . . . -20.4(6) ?
C3 N2 C1 N1 . . . . 0.5(5) ?
C9 N2 C1 N1 . . . . -176.3(4) ?
C3 N2 C1 Si1 . . . . -163.8(3) ?
C9 N2 C1 Si1 . . . . 19.5(6) ?
C1 N1 C2 C3 . . . . 1.0(5) ?
C4 N1 C2 C3 . . . . -176.0(4) ?
C1 N1 C2 C7 . . . . -174.0(4) ?
C4 N1 C2 C7 . . . . 9.1(7) ?
N1 C2 C3 N2 . . . . -0.6(5) ?
C7 C2 C3 N2 . . . . 174.1(4) ?
N1 C2 C3 C8 . . . . -179.6(4) ?
C7 C2 C3 C8 . . . . -4.9(8) ?
C1 N2 C3 C2 . . . . 0.0(5) ?
C9 N2 C3 C2 . . . . 176.8(4) ?
C1 N2 C3 C8 . . . . 179.1(4) ?
C9 N2 C3 C8 . . . . -4.1(7) ?
C1 N1 C4 C5 . . . . -107.7(4) ?
C2 N1 C4 C5 . . . . 68.8(5) ?
C1 N1 C4 C6 . . . . 125.6(4) ?
C2 N1 C4 C6 . . . . -57.9(5) ?
C1 N2 C9 C11 . . . . -110.5(4) ?
C3 N2 C9 C11 . . . . 73.1(5) ?
C1 N2 C9 C10 . . . . 123.3(4) ?
C3 N2 C9 C10 . . . . -53.1(5) ?
C26 C21 C22 C23 . . . . 4.7(6) ?
Si2 C21 C22 C23 . . . . -170.4(3) ?
C26 C21 C22 C27 . . . . -173.2(4) ?
Si2 C21 C22 C27 . . . . 11.8(5) ?
C21 C22 C23 C24 . . . . -0.3(7) ?
C27 C22 C23 C24 . . . . 177.7(4) ?
C22 C23 C24 C25 . . . . -4.2(7) ?
C22 C23 C24 C28 . . . . 174.3(5) ?
C23 C24 C25 C26 . . . . 4.3(7) ?
C28 C24 C25 C26 . . . . -174.2(5) ?
C24 C25 C26 C21 . . . . 0.1(7) ?
C24 C25 C26 C29 . . . . -178.6(4) ?
C22 C21 C26 C25 . . . . -4.6(6) ?
Si2 C21 C26 C25 . . . . 170.3(3) ?
C22 C21 C26 C29 . . . . 174.1(4) ?
Si2 C21 C26 C29 . . . . -11.0(6) ?
C36 C31 C32 C33 . . . . -7.6(6) ?
Si2 C31 C32 C33 . . . . 167.6(3) ?
C36 C31 C32 C37 . . . . 169.4(4) ?
Si2 C31 C32 C37 . . . . -15.3(6) ?
C31 C32 C33 C34 . . . . 1.6(7) ?
C37 C32 C33 C34 . . . . -175.6(4) ?
C32 C33 C34 C35 . . . . 3.4(7) ?
C32 C33 C34 C38 . . . . -178.5(4) ?
C33 C34 C35 C36 . . . . -2.2(7) ?
C38 C34 C35 C36 . . . . 179.7(4) ?
C34 C35 C36 C31 . . . . -4.0(7) ?
C34 C35 C36 C39 . . . . 169.9(4) ?
C32 C31 C36 C35 . . . . 8.8(6) ?
Si2 C31 C36 C35 . . . . -166.0(3) ?
C32 C31 C36 C39 . . . . -164.7(4) ?
Si2 C31 C36 C39 . . . . 20.4(6) ?
C46 C41 C42 C43 . . . . -4.0(6) ?
Si3 C41 C42 C43 . . . . 175.9(3) ?
C46 C41 C42 C47 . . . . 174.2(4) ?
Si3 C41 C42 C47 . . . . -5.8(5) ?
C41 C42 C43 C44 . . . . 1.5(7) ?
C47 C42 C43 C44 . . . . -176.8(4) ?
C42 C43 C44 C45 . . . . 2.0(7) ?
C42 C43 C44 C48 . . . . 179.6(5) ?
C43 C44 C45 C46 . . . . -2.9(8) ?
C48 C44 C45 C46 . . . . 179.6(5) ?
C44 C45 C46 C41 . . . . 0.2(7) ?
C44 C45 C46 C49 . . . . -179.5(4) ?
C42 C41 C46 C45 . . . . 3.2(6) ?
Si3 C41 C46 C45 . . . . -176.8(3) ?
C42 C41 C46 C49 . . . . -177.0(4) ?
Si3 C41 C46 C49 . . . . 3.0(6) ?
C56 C51 C52 C53 . . . . 3.7(6) ?
Si3 C51 C52 C53 . . . . -178.7(3) ?
C56 C51 C52 C57 . . . . -173.5(4) ?
Si3 C51 C52 C57 . . . . 4.1(6) ?
C51 C52 C53 C54 . . . . -1.9(7) ?
C57 C52 C53 C54 . . . . 175.5(4) ?
C52 C53 C54 C55 . . . . -0.5(7) ?
C52 C53 C54 C58 . . . . 179.9(4) ?
C53 C54 C55 C56 . . . . 1.0(7) ?
C58 C54 C55 C56 . . . . -179.4(4) ?
C54 C55 C56 C51 . . . . 0.9(7) ?
C54 C55 C56 C59 . . . . -177.3(4) ?
C52 C51 C56 C55 . . . . -3.2(6) ?
Si3 C51 C56 C55 . . . . 179.0(3) ?
C52 C51 C56 C59 . . . . 174.9(4) ?
Si3 C51 C56 C59 . . . . -2.9(5) ?
O1 B1 C61 C62 . . . . -113.4(5) ?
C71 B1 C61 C62 . . . . 12.3(6) ?
C81 B1 C61 C62 . . . . 126.5(4) ?
O1 B1 C61 C66 . . . . 64.3(5) ?
C71 B1 C61 C66 . . . . -170.0(4) ?
C81 B1 C61 C66 . . . . -55.8(5) ?
C66 C61 C62 F62 . . . . -177.0(4) ?
B1 C61 C62 F62 . . . . 0.8(6) ?
C66 C61 C62 C63 . . . . 2.4(6) ?
B1 C61 C62 C63 . . . . -179.8(4) ?
F62 C62 C63 F63 . . . . -1.0(6) ?
C61 C62 C63 F63 . . . . 179.6(4) ?
F62 C62 C63 C64 . . . . 177.3(4) ?
C61 C62 C63 C64 . . . . -2.2(7) ?
F63 C63 C64 C65 . . . . 179.3(4) ?
C62 C63 C64 C65 . . . . 1.0(7) ?
C63 C64 C65 F65 . . . . -178.5(4) ?
C63 C64 C65 C66 . . . . -0.4(7) ?
F65 C65 C66 F66 . . . . -0.6(6) ?
C64 C65 C66 F66 . . . . -178.7(4) ?
F65 C65 C66 C61 . . . . 179.0(4) ?
C64 C65 C66 C61 . . . . 0.8(7) ?
C62 C61 C66 F66 . . . . 177.8(4) ?
B1 C61 C66 F66 . . . . -0.2(6) ?
C62 C61 C66 C65 . . . . -1.8(6) ?
B1 C61 C66 C65 . . . . -179.8(4) ?
O1 B1 C71 C72 . . . . 174.9(4) ?
C61 B1 C71 C72 . . . . 54.0(5) ?
C81 B1 C71 C72 . . . . -66.7(5) ?
O1 B1 C71 C76 . . . . -11.3(6) ?
C61 B1 C71 C76 . . . . -132.2(4) ?
C81 B1 C71 C76 . . . . 107.1(4) ?
C76 C71 C72 F72 . . . . -176.4(3) ?
B1 C71 C72 F72 . . . . -1.9(6) ?
C76 C71 C72 C73 . . . . 5.1(6) ?
B1 C71 C72 C73 . . . . 179.7(4) ?
F72 C72 C73 F73 . . . . -1.4(6) ?
C71 C72 C73 F73 . . . . 177.1(4) ?
F72 C72 C73 C74 . . . . 176.9(4) ?
C71 C72 C73 C74 . . . . -4.6(7) ?
F73 C73 C74 C75 . . . . 179.5(4) ?
C72 C73 C74 C75 . . . . 1.3(6) ?
C73 C74 C75 F75 . . . . -177.8(4) ?
C73 C74 C75 C76 . . . . 0.9(6) ?
F75 C75 C76 F76 . . . . -0.4(6) ?
C74 C75 C76 F76 . . . . -179.1(4) ?
F75 C75 C76 C71 . . . . 178.7(4) ?
C74 C75 C76 C71 . . . . 0.0(7) ?
C72 C71 C76 F76 . . . . 176.2(3) ?
B1 C71 C76 F76 . . . . 2.0(6) ?
C72 C71 C76 C75 . . . . -2.9(6) ?
B1 C71 C76 C75 . . . . -177.0(4) ?
O1 B1 C81 C86 . . . . 51.8(5) ?
C71 B1 C81 C86 . . . . -69.8(5) ?
C61 B1 C81 C86 . . . . 169.8(4) ?
O1 B1 C81 C82 . . . . -127.8(4) ?
C71 B1 C81 C82 . . . . 110.5(5) ?
C61 B1 C81 C82 . . . . -9.9(6) ?
C86 C81 C82 F82 . . . . 177.1(4) ?
B1 C81 C82 F82 . . . . -3.2(7) ?
C86 C81 C82 C83 . . . . -3.3(6) ?
B1 C81 C82 C83 . . . . 176.3(4) ?
F82 C82 C83 F83 . . . . 0.2(6) ?
C81 C82 C83 F83 . . . . -179.4(4) ?
F82 C82 C83 C84 . . . . 180.0(4) ?
C81 C82 C83 C84 . . . . 0.4(7) ?
F83 C83 C84 C85 . . . . -177.9(4) ?
C82 C83 C84 C85 . . . . 2.3(7) ?
C83 C84 C85 F85 . . . . 179.0(4) ?
C83 C84 C85 C86 . . . . -1.9(7) ?
F85 C85 C86 F86 . . . . -3.1(6) ?
C84 C85 C86 F86 . . . . 177.8(4) ?
F85 C85 C86 C81 . . . . 177.8(4) ?
C84 C85 C86 C81 . . . . -1.3(7) ?
C82 C81 C86 F86 . . . . -175.3(4) ?
B1 C81 C86 F86 . . . . 5.0(6) ?
C82 C81 C86 C85 . . . . 3.8(6) ?
B1 C81 C86 C85 . . . . -175.9(4) ?
C91 C92 C93 C93 . . . 2_766 -170.2(15) ?
C91A C92A C93A C93A . . . 2_766 161.(3) ?



#=============================================================================
#  end of cif data for "dan9698"  
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

