# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_hyt-170405
_database_code_depnum_ccdc_archive 'CCDC 1865512'
_audit_update_record             
;
2018-12-04 deposited with the CCDC.
2019-01-15 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         ?
_chemical_formula_sum            'C41 H25 B F15 P Si'
_chemical_formula_weight         872.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   11.2183(9)
_cell_length_b                   12.6268(11)
_cell_length_c                   15.4800(15)
_cell_angle_alpha                66.773(9)
_cell_angle_beta                 70.324(8)
_cell_angle_gamma                71.966(7)
_cell_volume                     1857.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2188
_cell_measurement_theta_min      3.8890
_cell_measurement_theta_max      61.5350

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.945
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_reflns_number            10776
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.205
_diffrn_reflns_theta_max         62.086
_diffrn_reflns_theta_full        62.086
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5758
_reflns_number_gt                4571
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_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)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'constrained and isotropic'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5758
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.010
_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
P1 P 0.06551(6) 0.49833(5) 0.37342(4) 0.02364(15) Uani 1 1 d . . . . .
Si1 Si -0.03553(6) 0.67042(6) 0.49405(5) 0.02537(16) Uani 1 1 d . . . . .
B1 B 0.1849(3) 0.8290(2) 0.2827(2) 0.0270(6) Uani 1 1 d . . . . .
F1 F 0.24542(14) 1.04540(13) 0.26299(11) 0.0376(4) Uani 1 1 d . . . . .
F2 F 0.39060(18) 1.07344(16) 0.35478(16) 0.0598(5) Uani 1 1 d . . . . .
F3 F 0.51161(19) 0.88431(18) 0.47849(17) 0.0642(6) Uani 1 1 d . . . . .
F4 F 0.48265(17) 0.66423(16) 0.51000(13) 0.0506(4) Uani 1 1 d . . . . .
F5 F 0.33571(14) 0.63425(13) 0.42322(11) 0.0366(4) Uani 1 1 d . . . . .
F6 F 0.03734(14) 1.00384(13) 0.40179(11) 0.0358(4) Uani 1 1 d . . . . .
F7 F -0.19523(17) 1.13416(16) 0.39707(15) 0.0563(5) Uani 1 1 d . . . . .
F8 F -0.33207(17) 1.12541(18) 0.28614(16) 0.0658(6) Uani 1 1 d . . . . .
F9 F -0.22433(17) 0.98083(17) 0.17537(15) 0.0576(5) Uani 1 1 d . . . . .
F10 F 0.01171(15) 0.84953(13) 0.17622(11) 0.0381(4) Uani 1 1 d . . . . .
F11 F 0.14896(15) 1.05668(13) 0.10814(11) 0.0404(4) Uani 1 1 d . . . . .
F12 F 0.30434(17) 1.09926(14) -0.06628(11) 0.0466(4) Uani 1 1 d . . . . .
F13 F 0.51617(17) 0.93481(17) -0.11161(11) 0.0516(4) Uani 1 1 d . . . . .
F14 F 0.57534(15) 0.72883(15) 0.02984(12) 0.0451(4) Uani 1 1 d . . . . .
F15 F 0.42453(13) 0.68502(12) 0.20822(11) 0.0344(3) Uani 1 1 d . . . . .
C1 C 0.0821(2) 0.6296(2) 0.38680(17) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.1597(2) 0.6956(2) 0.31170(17) 0.0251(5) Uani 1 1 d . . . . .
H2A H 0.2109 0.6573 0.2653 0.030 Uiso 1 1 calc R U . . .
C3 C -0.2000(3) 0.7392(2) 0.4729(2) 0.0372(6) Uani 1 1 d . . . . .
H3A H -0.2573 0.7622 0.5290 0.056 Uiso 1 1 calc R U . . .
H3B H -0.2338 0.6825 0.4637 0.056 Uiso 1 1 calc R U . . .
H3C H -0.1954 0.8090 0.4147 0.056 Uiso 1 1 calc R U . . .
C4 C 0.0174(3) 0.7526(2) 0.54602(19) 0.0352(6) Uani 1 1 d . . . . .
H4A H -0.0582 0.8041 0.5739 0.053 Uiso 1 1 calc R U . . .
H4B H 0.0774 0.8003 0.4948 0.053 Uiso 1 1 calc R U . . .
H4C H 0.0608 0.6969 0.5968 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2119(2) 0.4390(2) 0.29696(18) 0.0280(5) Uani 1 1 d . . . . .
C6 C 0.3324(2) 0.4360(2) 0.3058(2) 0.0347(6) Uani 1 1 d . . . . .
H6A H 0.3388 0.4753 0.3447 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4428(3) 0.3756(3) 0.2576(2) 0.0455(7) Uani 1 1 d . . . . .
H7A H 0.5254 0.3743 0.2627 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4329(3) 0.3173(3) 0.2023(2) 0.0493(8) Uani 1 1 d . . . . .
H8A H 0.5088 0.2756 0.1696 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3139(3) 0.3189(3) 0.1942(2) 0.0452(7) Uani 1 1 d . . . . .
H9A H 0.3079 0.2779 0.1563 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2031(3) 0.3802(2) 0.24102(19) 0.0358(6) Uani 1 1 d . . . . .
H10A H 0.1210 0.3820 0.2349 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0657(2) 0.5448(2) 0.31444(18) 0.0274(5) Uani 1 1 d . . . . .
C12 C -0.1877(3) 0.5256(3) 0.3683(2) 0.0376(6) Uani 1 1 d . . . . .
H12A H -0.2015 0.4816 0.4355 0.045 Uiso 1 1 calc R U . . .
C13 C -0.2903(3) 0.5706(3) 0.3241(2) 0.0485(8) Uani 1 1 d . . . . .
H13A H -0.3745 0.5578 0.3608 0.058 Uiso 1 1 calc R U . . .
C14 C -0.2688(3) 0.6333(3) 0.2275(2) 0.0501(8) Uani 1 1 d . . . . .
H14A H -0.3389 0.6642 0.1973 0.060 Uiso 1 1 calc R U . . .
C15 C -0.1476(3) 0.6526(3) 0.1730(2) 0.0461(7) Uani 1 1 d . . . . .
H15A H -0.1342 0.6963 0.1058 0.055 Uiso 1 1 calc R U . . .
C16 C -0.0455(3) 0.6084(2) 0.2164(2) 0.0348(6) Uani 1 1 d . . . . .
H16A H 0.0385 0.6216 0.1791 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2750(2) 0.8395(2) 0.34241(18) 0.0267(5) Uani 1 1 d . . . . .
C18 C 0.2996(2) 0.9481(2) 0.32612(19) 0.0316(6) Uani 1 1 d . . . . .
C19 C 0.3766(3) 0.9653(3) 0.3704(2) 0.0401(7) Uani 1 1 d . . . . .
C20 C 0.4389(3) 0.8689(3) 0.4334(2) 0.0422(7) Uani 1 1 d . . . . .
C21 C 0.4225(3) 0.7597(3) 0.4495(2) 0.0375(6) Uani 1 1 d . . . . .
C22 C 0.3433(2) 0.7463(2) 0.40394(19) 0.0306(6) Uani 1 1 d . . . . .
C23 C 0.0395(2) 0.9162(2) 0.29003(18) 0.0270(5) Uani 1 1 d . . . . .
C24 C -0.0215(2) 0.9924(2) 0.34423(19) 0.0305(6) Uani 1 1 d . . . . .
C25 C -0.1443(3) 1.0621(2) 0.3434(2) 0.0379(7) Uani 1 1 d . . . . .
C26 C -0.2138(3) 1.0583(3) 0.2876(2) 0.0438(7) Uani 1 1 d . . . . .
C27 C -0.1586(3) 0.9847(3) 0.2317(2) 0.0393(7) Uani 1 1 d . . . . .
C28 C -0.0372(2) 0.9178(2) 0.23452(19) 0.0310(6) Uani 1 1 d . . . . .
C29 C 0.2735(2) 0.8647(2) 0.16838(18) 0.0273(5) Uani 1 1 d . . . . .
C30 C 0.2517(2) 0.9694(2) 0.09369(19) 0.0299(6) Uani 1 1 d . . . . .
C31 C 0.3307(3) 0.9943(2) 0.00121(19) 0.0343(6) Uani 1 1 d . . . . .
C32 C 0.4385(3) 0.9133(3) -0.02216(19) 0.0352(6) Uani 1 1 d . . . . .
C33 C 0.4680(2) 0.8088(2) 0.0499(2) 0.0332(6) Uani 1 1 d . . . . .
C34 C 0.3871(2) 0.7884(2) 0.14135(18) 0.0280(5) Uani 1 1 d . . . . .
C41 C 0.1293(4) 0.6578(3) -0.0847(3) 0.0586(9) Uani 1 1 d . . . . .
C42 C 0.2278(4) 0.5600(3) -0.0702(3) 0.0622(10) Uani 1 1 d . . . . .
H42A H 0.2370 0.5009 -0.0967 0.075 Uiso 1 1 calc R U . . .
C43 C 0.3131(3) 0.5460(3) -0.0182(3) 0.0523(8) Uani 1 1 d . . . . .
H43A H 0.3797 0.4775 -0.0085 0.063 Uiso 1 1 calc R U . . .
C44 C 0.3013(3) 0.6314(3) 0.0192(2) 0.0492(8) Uani 1 1 d . . . . .
H44A H 0.3592 0.6217 0.0558 0.059 Uiso 1 1 calc R U . . .
C45 C 0.2063(3) 0.7309(3) 0.0040(2) 0.0461(7) Uani 1 1 d . . . . .
H45A H 0.2000 0.7910 0.0287 0.055 Uiso 1 1 calc R U . . .
C46 C 0.1206(3) 0.7440(3) -0.0466(2) 0.0504(8) Uani 1 1 d . . . . .
H46A H 0.0542 0.8127 -0.0558 0.060 Uiso 1 1 calc R U . . .
C47 C 0.0345(5) 0.6708(4) -0.1389(4) 0.1011(18) Uani 1 1 d . . . . .
H47A H 0.0814 0.6561 -0.2005 0.152 Uiso 1 1 calc R U . . .
H47B H -0.0181 0.7509 -0.1519 0.152 Uiso 1 1 calc R U . . .
H47C H -0.0218 0.6140 -0.0999 0.152 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
P1 C5 1.814(2) . ?
P1 C11 1.814(2) . ?
P1 C1 1.820(2) . ?
P1 Si1 2.3223(9) 2_566 ?
Si1 C4 1.854(3) . ?
Si1 C3 1.859(3) . ?
Si1 C1 1.882(2) . ?
Si1 P1 2.3224(9) 2_566 ?
B1 C17 1.644(4) . ?
B1 C2 1.653(4) . ?
B1 C23 1.657(4) . ?
B1 C29 1.670(4) . ?
F1 C18 1.351(3) . ?
F2 C19 1.339(3) . ?
F3 C20 1.333(3) . ?
F4 C21 1.348(3) . ?
F5 C22 1.350(3) . ?
F6 C24 1.344(3) . ?
F7 C25 1.341(3) . ?
F8 C26 1.337(3) . ?
F9 C27 1.339(3) . ?
F10 C28 1.359(3) . ?
F11 C30 1.351(3) . ?
F12 C31 1.345(3) . ?
F13 C32 1.337(3) . ?
F14 C33 1.345(3) . ?
F15 C34 1.356(3) . ?
C1 C2 1.344(4) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.386(4) . ?
C5 C6 1.391(4) . ?
C6 C7 1.383(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.375(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(4) . ?
C11 C16 1.386(4) . ?
C12 C13 1.391(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.365(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.375(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C22 1.388(4) . ?
C17 C18 1.391(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.362(4) . ?
C21 C22 1.387(4) . ?
C23 C24 1.393(4) . ?
C23 C28 1.397(4) . ?
C24 C25 1.388(4) . ?
C25 C26 1.366(4) . ?
C26 C27 1.383(4) . ?
C27 C28 1.368(4) . ?
C29 C34 1.388(4) . ?
C29 C30 1.389(4) . ?
C30 C31 1.377(4) . ?
C31 C32 1.368(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.373(4) . ?
C41 C42 1.378(5) . ?
C41 C46 1.394(5) . ?
C41 C47 1.499(5) . ?
C42 C43 1.377(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.366(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.370(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.368(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 P1 C11 108.78(12) . . ?
C5 P1 C1 110.86(11) . . ?
C11 P1 C1 106.20(11) . . ?
C5 P1 Si1 100.02(8) . 2_566 ?
C11 P1 Si1 109.26(9) . 2_566 ?
C1 P1 Si1 121.24(8) . 2_566 ?
C4 Si1 C3 112.43(13) . . ?
C4 Si1 C1 116.83(12) . . ?
C3 Si1 C1 111.90(12) . . ?
C4 Si1 P1 100.40(9) . 2_566 ?
C3 Si1 P1 103.87(9) . 2_566 ?
C1 Si1 P1 109.95(8) . 2_566 ?
C17 B1 C2 115.3(2) . . ?
C17 B1 C23 115.7(2) . . ?
C2 B1 C23 105.39(19) . . ?
C17 B1 C29 102.83(19) . . ?
C2 B1 C29 107.26(19) . . ?
C23 B1 C29 110.1(2) . . ?
C2 C1 P1 116.51(18) . . ?
C2 C1 Si1 127.48(19) . . ?
P1 C1 Si1 114.93(13) . . ?
C1 C2 B1 133.7(2) . . ?
C1 C2 H2A 113.1 . . ?
B1 C2 H2A 113.1 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 119.8(2) . . ?
C10 C5 P1 119.2(2) . . ?
C6 C5 P1 120.19(19) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C5 119.9(3) . . ?
C9 C10 H10A 120.0 . . ?
C5 C10 H10A 120.0 . . ?
C12 C11 C16 120.0(2) . . ?
C12 C11 P1 120.2(2) . . ?
C16 C11 P1 119.58(19) . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C11 119.8(3) . . ?
C15 C16 H16A 120.1 . . ?
C11 C16 H16A 120.1 . . ?
C22 C17 C18 113.3(2) . . ?
C22 C17 B1 126.1(2) . . ?
C18 C17 B1 120.3(2) . . ?
F1 C18 C19 116.1(2) . . ?
F1 C18 C17 119.4(2) . . ?
C19 C18 C17 124.6(2) . . ?
F2 C19 C18 121.2(3) . . ?
F2 C19 C20 119.6(2) . . ?
C18 C19 C20 119.2(3) . . ?
F3 C20 C21 121.2(3) . . ?
F3 C20 C19 119.9(3) . . ?
C21 C20 C19 118.9(2) . . ?
F4 C21 C20 120.1(2) . . ?
F4 C21 C22 119.8(3) . . ?
C20 C21 C22 120.1(3) . . ?
F5 C22 C21 115.3(2) . . ?
F5 C22 C17 120.8(2) . . ?
C21 C22 C17 123.9(2) . . ?
C24 C23 C28 112.3(2) . . ?
C24 C23 B1 129.6(2) . . ?
C28 C23 B1 118.1(2) . . ?
F6 C24 C25 114.8(2) . . ?
F6 C24 C23 121.1(2) . . ?
C25 C24 C23 124.0(2) . . ?
F7 C25 C26 119.6(2) . . ?
F7 C25 C24 120.1(2) . . ?
C26 C25 C24 120.3(3) . . ?
F8 C26 C25 120.6(3) . . ?
F8 C26 C27 120.7(3) . . ?
C25 C26 C27 118.7(2) . . ?
F9 C27 C28 121.2(3) . . ?
F9 C27 C26 119.6(2) . . ?
C28 C27 C26 119.1(3) . . ?
F10 C28 C27 115.8(2) . . ?
F10 C28 C23 118.6(2) . . ?
C27 C28 C23 125.7(2) . . ?
C34 C29 C30 112.8(2) . . ?
C34 C29 B1 119.8(2) . . ?
C30 C29 B1 127.2(2) . . ?
F11 C30 C31 114.7(2) . . ?
F11 C30 C29 121.1(2) . . ?
C31 C30 C29 124.2(2) . . ?
F12 C31 C32 119.4(2) . . ?
F12 C31 C30 120.4(2) . . ?
C32 C31 C30 120.2(2) . . ?
F13 C32 C31 121.4(3) . . ?
F13 C32 C33 120.2(2) . . ?
C31 C32 C33 118.4(2) . . ?
F14 C33 C34 120.9(2) . . ?
F14 C33 C32 119.8(2) . . ?
C34 C33 C32 119.3(2) . . ?
F15 C34 C33 115.6(2) . . ?
F15 C34 C29 119.5(2) . . ?
C33 C34 C29 125.0(2) . . ?
C42 C41 C46 117.5(3) . . ?
C42 C41 C47 121.3(4) . . ?
C46 C41 C47 121.2(4) . . ?
C43 C42 C41 121.6(3) . . ?
C43 C42 H42A 119.2 . . ?
C41 C42 H42A 119.2 . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C41 121.0(3) . . ?
C45 C46 H46A 119.5 . . ?
C41 C46 H46A 119.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_hyt-170531
_database_code_depnum_ccdc_archive 'CCDC 1865517'
_audit_update_record             
;
2018-12-04 deposited with the CCDC.
2019-01-15 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         ?
_chemical_formula_sum            'C42 H25 B F15 O P Si'
_chemical_formula_weight         900.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.7083(8)
_cell_length_b                   11.2563(2)
_cell_length_c                   18.6415(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.690(2)
_cell_angle_gamma                90
_cell_volume                     7614.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6146
_cell_measurement_theta_min      4.1110
_cell_measurement_theta_max      62.2340

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             3632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.939
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_T_max  0.6862
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1904
_diffrn_reflns_number            11905
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.112
_diffrn_reflns_theta_max         62.152
_diffrn_reflns_theta_full        62.152
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5940
_reflns_number_gt                5447
_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       
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Brucker SHELXL'
_refine_special_details          
'Refinement of F² against ALL reflections.  The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement.  R-factors based on F² are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+4.2823P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'constrained and isotropic'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5940
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_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
P1 P 0.11227(2) 0.83608(3) 0.18341(2) 0.02170(11) Uani 1 1 d . . . . .
Si1 Si 0.15033(2) 0.59012(4) 0.24906(2) 0.02774(12) Uani 1 1 d . . . . .
B1 B 0.11852(5) 0.72833(16) 0.02953(9) 0.0249(4) Uani 1 1 d . . . . .
F1 F 0.15432(3) 0.95029(9) -0.02789(7) 0.0480(3) Uani 1 1 d . . . . .
F2 F 0.21120(4) 0.94830(11) -0.09890(9) 0.0742(5) Uani 1 1 d . . . . .
F3 F 0.24651(4) 0.74328(12) -0.12195(8) 0.0660(4) Uani 1 1 d . . . . .
F4 F 0.22117(4) 0.53439(11) -0.07472(7) 0.0552(3) Uani 1 1 d . . . . .
F5 F 0.16294(3) 0.53119(9) -0.00676(6) 0.0435(3) Uani 1 1 d . . . . .
F6 F 0.07629(3) 0.49997(9) 0.05239(5) 0.0369(2) Uani 1 1 d . . . . .
F7 F 0.02106(3) 0.40999(9) -0.04022(6) 0.0403(3) Uani 1 1 d . . . . .
F8 F 0.00033(3) 0.51091(10) -0.17228(6) 0.0442(3) Uani 1 1 d . . . . .
F9 F 0.03838(3) 0.70235(10) -0.21189(5) 0.0416(3) Uani 1 1 d . . . . .
F10 F 0.09223(3) 0.79882(9) -0.11898(5) 0.0362(2) Uani 1 1 d . . . . .
F11 F 0.12159(3) 0.63835(11) 0.39986(6) 0.0440(3) Uani 1 1 d . . . . .
F12 F 0.15547(4) 0.75216(12) 0.51666(6) 0.0542(3) Uani 1 1 d . . . . .
F13 F 0.22119(4) 0.85980(12) 0.51417(6) 0.0536(3) Uani 1 1 d . . . . .
F14 F 0.25359(3) 0.84983(10) 0.39249(7) 0.0470(3) Uani 1 1 d . . . . .
F15 F 0.22008(3) 0.73677(10) 0.27452(5) 0.0386(2) Uani 1 1 d . . . . .
O1 O 0.10412(3) 0.84871(9) 0.04367(6) 0.0245(2) Uani 1 1 d . . . . .
C1 C 0.13144(4) 0.65604(14) 0.10388(9) 0.0260(3) Uani 1 1 d . . . . .
H1A H 0.1397 0.5770 0.0983 0.031 Uiso 1 1 calc R U . . .
C2 C 0.13206(4) 0.69331(14) 0.17275(8) 0.0243(3) Uani 1 1 d . . . . .
C3 C 0.11391(6) 0.48661(17) 0.26985(11) 0.0442(5) Uani 1 1 d . . . . .
H3A H 0.1043 0.4414 0.2262 0.066 Uiso 1 1 calc R U . . .
H3B H 0.0939 0.5321 0.2860 0.066 Uiso 1 1 calc R U . . .
H3C H 0.1244 0.4318 0.3084 0.066 Uiso 1 1 calc R U . . .
C4 C 0.18812(6) 0.49918(17) 0.22039(10) 0.0414(4) Uani 1 1 d . . . . .
H4A H 0.1778 0.4448 0.1815 0.062 Uiso 1 1 calc R U . . .
H4B H 0.2003 0.4532 0.2619 0.062 Uiso 1 1 calc R U . . .
H4C H 0.2061 0.5517 0.2027 0.062 Uiso 1 1 calc R U . . .
C5 C 0.14586(4) 0.95308(14) 0.19220(8) 0.0253(3) Uani 1 1 d . . . . .
C6 C 0.13657(5) 1.06772(15) 0.21249(9) 0.0298(4) Uani 1 1 d . . . . .
H6A H 0.1127 1.0832 0.2240 0.036 Uiso 1 1 calc R U . . .
C7 C 0.16209(5) 1.15778(16) 0.21567(11) 0.0392(4) Uani 1 1 d . . . . .
H7A H 0.1560 1.2350 0.2305 0.047 Uiso 1 1 calc R U . . .
C8 C 0.19643(6) 1.13656(19) 0.19744(12) 0.0490(5) Uani 1 1 d . . . . .
H8A H 0.2139 1.1992 0.1995 0.059 Uiso 1 1 calc R U . . .
C9 C 0.20559(5) 1.02444(19) 0.17612(12) 0.0459(5) Uani 1 1 d . . . . .
H9A H 0.2293 1.0104 0.1634 0.055 Uiso 1 1 calc R U . . .
C10 C 0.18042(5) 0.93237(16) 0.17321(9) 0.0324(4) Uani 1 1 d . . . . .
H10A H 0.1868 0.8554 0.1583 0.039 Uiso 1 1 calc R U . . .
C11 C 0.08887(4) 0.83552(14) 0.26211(8) 0.0248(3) Uani 1 1 d . . . . .
C12 C 0.09834(5) 0.91327(15) 0.31997(9) 0.0318(4) Uani 1 1 d . . . . .
H12A H 0.1184 0.9664 0.3200 0.038 Uiso 1 1 calc R U . . .
C13 C 0.07847(5) 0.91320(17) 0.37751(9) 0.0373(4) Uani 1 1 d . . . . .
H13A H 0.0847 0.9673 0.4165 0.045 Uiso 1 1 calc R U . . .
C14 C 0.04973(5) 0.83517(18) 0.37840(9) 0.0362(4) Uani 1 1 d . . . . .
H14A H 0.0361 0.8359 0.4178 0.043 Uiso 1 1 calc R U . . .
C15 C 0.04065(5) 0.75561(17) 0.32204(9) 0.0332(4) Uani 1 1 d . . . . .
H15A H 0.0210 0.7011 0.3231 0.040 Uiso 1 1 calc R U . . .
C16 C 0.06022(5) 0.75540(15) 0.26414(9) 0.0286(4) Uani 1 1 d . . . . .
H16A H 0.0540 0.7003 0.2256 0.034 Uiso 1 1 calc R U . . .
C17 C 0.15553(5) 0.74066(15) -0.01104(8) 0.0268(3) Uani 1 1 d . . . . .
C18 C 0.16997(5) 0.84375(15) -0.03631(10) 0.0336(4) Uani 1 1 d . . . . .
C19 C 0.19966(6) 0.84558(17) -0.07345(12) 0.0434(5) Uani 1 1 d . . . . .
C20 C 0.21746(5) 0.74218(19) -0.08612(11) 0.0434(5) Uani 1 1 d . . . . .
C21 C 0.20453(5) 0.63748(17) -0.06226(10) 0.0376(4) Uani 1 1 d . . . . .
C22 C 0.17442(5) 0.63890(15) -0.02642(9) 0.0308(4) Uani 1 1 d . . . . .
C23 C 0.08719(4) 0.65534(14) -0.02800(8) 0.0254(3) Uani 1 1 d . . . . .
C24 C 0.06827(5) 0.55440(14) -0.01290(8) 0.0275(3) Uani 1 1 d . . . . .
C25 C 0.03946(5) 0.50538(15) -0.05962(9) 0.0301(4) Uani 1 1 d . . . . .
C26 C 0.02879(5) 0.55634(16) -0.12648(9) 0.0312(4) Uani 1 1 d . . . . .
C27 C 0.04758(5) 0.65408(15) -0.14584(9) 0.0307(4) Uani 1 1 d . . . . .
C28 C 0.07570(5) 0.70143(14) -0.09678(9) 0.0271(3) Uani 1 1 d . . . . .
C29 C 0.16980(5) 0.68022(15) 0.33230(9) 0.0288(4) Uani 1 1 d . . . . .
C30 C 0.15445(5) 0.68891(16) 0.39558(9) 0.0322(4) Uani 1 1 d . . . . .
C31 C 0.17124(5) 0.74720(17) 0.45637(9) 0.0375(4) Uani 1 1 d . . . . .
C32 C 0.20465(5) 0.80243(17) 0.45569(10) 0.0381(4) Uani 1 1 d . . . . .
C33 C 0.22099(5) 0.79774(16) 0.39368(10) 0.0350(4) Uani 1 1 d . . . . .
C34 C 0.20328(5) 0.73812(15) 0.33421(9) 0.0308(4) Uani 1 1 d . . . . .
C35 C 0.08033(4) 0.86406(14) 0.09554(8) 0.0234(3) Uani 1 1 d . . . . .
C36 C 0.04744(4) 0.77993(15) 0.08533(8) 0.0276(3) Uani 1 1 d . . . . .
H36A H 0.0342 0.7877 0.0358 0.041 Uiso 1 1 calc R U . . .
H36B H 0.0309 0.8000 0.1201 0.041 Uiso 1 1 calc R U . . .
H36C H 0.0561 0.6980 0.0935 0.041 Uiso 1 1 calc R U . . .
C37 C 0.06819(4) 0.99319(14) 0.09689(8) 0.0255(3) Uani 1 1 d . . . . .
C38 C 0.08644(5) 1.08056(15) 0.06362(9) 0.0294(4) Uani 1 1 d . . . . .
H38A H 0.1060 1.0593 0.0382 0.035 Uiso 1 1 calc R U . . .
C39 C 0.07625(5) 1.19866(16) 0.06736(9) 0.0366(4) Uani 1 1 d . . . . .
H39A H 0.0886 1.2576 0.0436 0.044 Uiso 1 1 calc R U . . .
C40 C 0.04837(6) 1.23138(17) 0.10537(10) 0.0414(4) Uani 1 1 d . . . . .
H40A H 0.0416 1.3125 0.1079 0.050 Uiso 1 1 calc R U . . .
C41 C 0.03041(5) 1.14523(17) 0.13968(10) 0.0406(4) Uani 1 1 d . . . . .
H41A H 0.0114 1.1674 0.1663 0.049 Uiso 1 1 calc R U . . .
C42 C 0.04007(5) 1.02691(16) 0.13542(9) 0.0328(4) Uani 1 1 d . . . . .
H42A H 0.0275 0.9682 0.1589 0.039 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
P1 C2 1.7870(16) . ?
P1 C5 1.7945(16) . ?
P1 C11 1.8088(15) . ?
P1 C35 1.8912(15) . ?
Si1 C3 1.858(2) . ?
Si1 C4 1.8660(19) . ?
Si1 C2 1.8800(16) . ?
Si1 C29 1.9005(17) . ?
B1 O1 1.493(2) . ?
B1 C1 1.615(2) . ?
B1 C17 1.657(2) . ?
B1 C23 1.666(2) . ?
F1 C18 1.349(2) . ?
F2 C19 1.342(2) . ?
F3 C20 1.341(2) . ?
F4 C21 1.348(2) . ?
F5 C22 1.352(2) . ?
F6 C24 1.3548(19) . ?
F7 C25 1.347(2) . ?
F8 C26 1.346(2) . ?
F9 C27 1.342(2) . ?
F10 C28 1.348(2) . ?
F11 C30 1.347(2) . ?
F12 C31 1.341(2) . ?
F13 C32 1.332(2) . ?
F14 C33 1.336(2) . ?
F15 C34 1.351(2) . ?
O1 C35 1.4078(19) . ?
C1 C2 1.347(2) . ?
C1 H1A 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.387(2) . ?
C5 C6 1.401(2) . ?
C6 C7 1.375(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.375(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.384(3) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C16 1.390(2) . ?
C11 C12 1.392(2) . ?
C12 C13 1.385(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.375(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(3) . ?
C17 C22 1.391(2) . ?
C18 C19 1.377(3) . ?
C19 C20 1.373(3) . ?
C20 C21 1.370(3) . ?
C21 C22 1.375(3) . ?
C23 C24 1.383(2) . ?
C23 C28 1.388(2) . ?
C24 C25 1.379(2) . ?
C25 C26 1.374(3) . ?
C26 C27 1.375(3) . ?
C27 C28 1.379(2) . ?
C29 C30 1.385(2) . ?
C29 C34 1.387(3) . ?
C30 C31 1.372(3) . ?
C31 C32 1.377(3) . ?
C32 C33 1.381(3) . ?
C33 C34 1.373(3) . ?
C35 C37 1.522(2) . ?
C35 C36 1.524(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.388(2) . ?
C37 C42 1.396(2) . ?
C38 C39 1.386(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.380(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.383(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.384(3) . ?
C41 H41A 0.9500 . ?
C42 H42A 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
C2 P1 C5 112.64(7) . . ?
C2 P1 C11 109.75(7) . . ?
C5 P1 C11 109.42(7) . . ?
C2 P1 C35 105.23(7) . . ?
C5 P1 C35 106.52(7) . . ?
C11 P1 C35 113.25(7) . . ?
C3 Si1 C4 107.78(10) . . ?
C3 Si1 C2 111.08(8) . . ?
C4 Si1 C2 108.53(8) . . ?
C3 Si1 C29 110.97(9) . . ?
C4 Si1 C29 108.82(8) . . ?
C2 Si1 C29 109.59(7) . . ?
O1 B1 C1 111.82(13) . . ?
O1 B1 C17 109.96(13) . . ?
C1 B1 C17 106.21(13) . . ?
O1 B1 C23 109.44(13) . . ?
C1 B1 C23 112.87(13) . . ?
C17 B1 C23 106.33(12) . . ?
C35 O1 B1 120.39(12) . . ?
C2 C1 B1 128.40(15) . . ?
C2 C1 H1A 115.8 . . ?
B1 C1 H1A 115.8 . . ?
C1 C2 P1 115.93(12) . . ?
C1 C2 Si1 118.77(12) . . ?
P1 C2 Si1 125.17(9) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 119.53(15) . . ?
C10 C5 P1 119.71(13) . . ?
C6 C5 P1 120.57(12) . . ?
C7 C6 C5 119.89(16) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C8 C7 C6 120.34(18) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C9 120.15(18) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C8 C9 C10 120.40(18) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 C5 119.66(17) . . ?
C9 C10 H10A 120.2 . . ?
C5 C10 H10A 120.2 . . ?
C16 C11 C12 119.22(14) . . ?
C16 C11 P1 118.58(12) . . ?
C12 C11 P1 122.20(12) . . ?
C13 C12 C11 120.05(16) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C14 C13 C12 120.29(17) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 120.14(16) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C16 119.98(16) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 120.27(16) . . ?
C15 C16 H16A 119.9 . . ?
C11 C16 H16A 119.9 . . ?
C18 C17 C22 112.99(15) . . ?
C18 C17 B1 127.34(14) . . ?
C22 C17 B1 119.58(14) . . ?
F1 C18 C19 115.38(15) . . ?
F1 C18 C17 120.85(15) . . ?
C19 C18 C17 123.73(16) . . ?
F2 C19 C20 119.06(17) . . ?
F2 C19 C18 120.43(17) . . ?
C20 C19 C18 120.50(17) . . ?
F3 C20 C21 120.68(18) . . ?
F3 C20 C19 120.86(18) . . ?
C21 C20 C19 118.45(17) . . ?
F4 C21 C20 119.79(16) . . ?
F4 C21 C22 120.80(17) . . ?
C20 C21 C22 119.41(16) . . ?
F5 C22 C21 115.31(15) . . ?
F5 C22 C17 119.78(15) . . ?
C21 C22 C17 124.90(16) . . ?
C24 C23 C28 113.77(15) . . ?
C24 C23 B1 126.40(14) . . ?
C28 C23 B1 119.62(14) . . ?
F6 C24 C25 115.35(15) . . ?
F6 C24 C23 120.45(14) . . ?
C25 C24 C23 124.12(15) . . ?
F7 C25 C26 119.38(15) . . ?
F7 C25 C24 121.14(15) . . ?
C26 C25 C24 119.47(16) . . ?
F8 C26 C27 120.61(15) . . ?
F8 C26 C25 120.27(16) . . ?
C27 C26 C25 119.11(15) . . ?
F9 C27 C26 119.89(15) . . ?
F9 C27 C28 120.77(16) . . ?
C26 C27 C28 119.34(15) . . ?
F10 C28 C27 115.94(14) . . ?
F10 C28 C23 119.95(15) . . ?
C27 C28 C23 124.11(16) . . ?
C30 C29 C34 114.70(16) . . ?
C30 C29 Si1 125.58(13) . . ?
C34 C29 Si1 119.61(13) . . ?
F11 C30 C31 116.59(15) . . ?
F11 C30 C29 120.24(16) . . ?
C31 C30 C29 123.17(17) . . ?
F12 C31 C30 120.99(18) . . ?
F12 C31 C32 119.15(16) . . ?
C30 C31 C32 119.86(16) . . ?
F13 C32 C31 120.53(17) . . ?
F13 C32 C33 120.10(18) . . ?
C31 C32 C33 119.37(16) . . ?
F14 C33 C34 121.15(16) . . ?
F14 C33 C32 120.03(16) . . ?
C34 C33 C32 118.82(17) . . ?
F15 C34 C33 116.82(16) . . ?
F15 C34 C29 119.11(15) . . ?
C33 C34 C29 124.06(16) . . ?
O1 C35 C37 110.02(12) . . ?
O1 C35 C36 113.57(12) . . ?
C37 C35 C36 111.54(13) . . ?
O1 C35 P1 101.93(10) . . ?
C37 C35 P1 106.83(10) . . ?
C36 C35 P1 112.37(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 118.79(15) . . ?
C38 C37 C35 120.45(14) . . ?
C42 C37 C35 120.63(15) . . ?
C39 C38 C37 120.32(16) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C40 C39 C38 120.59(18) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 119.52(17) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
C40 C41 C42 120.29(17) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C37 120.47(17) . . ?
C41 C42 H42A 119.8 . . ?
C37 C42 H42A 119.8 . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_hyt-181130
_database_code_depnum_ccdc_archive 'CCDC 1883080'
_audit_update_record             
;
2018-12-04 deposited with the CCDC.
2019-01-15 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         ?
_chemical_formula_sum            'C49 H33 B F15 O P Si'
_chemical_formula_weight         992.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.64050(10)
_cell_length_b                   14.61250(10)
_cell_length_c                   24.3671(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.7020(10)
_cell_angle_gamma                90
_cell_volume                     4390.68(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    21334
_cell_measurement_theta_min      3.5420
_cell_measurement_theta_max      73.9330

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.739
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_reflns_number            29362
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.550
_diffrn_reflns_theta_max         68.992
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8013
_reflns_number_gt                7612
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Brucker SHELXL'
_refine_special_details          
'Refinement of F² against ALL reflections.  The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement.  R-factors based on F² are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+2.8019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'constrained and isotropic'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8013
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
B1 B 0.25415(12) 0.78616(10) 0.48513(6) 0.0148(3) Uani 1 1 d . . . . .
P1 P 0.10653(3) 0.70683(2) 0.31391(2) 0.01357(8) Uani 1 1 d . . . . .
Si1 Si 0.06457(3) 0.60321(3) 0.40896(2) 0.01816(9) Uani 1 1 d . . . . .
F1 F 0.39305(6) 0.88336(6) 0.42133(3) 0.02207(17) Uani 1 1 d . . . . .
F2 F 0.44433(7) 1.05912(6) 0.42524(4) 0.0283(2) Uani 1 1 d . . . . .
F3 F 0.38943(7) 1.17127(6) 0.50409(4) 0.0316(2) Uani 1 1 d . . . . .
F4 F 0.27845(7) 1.10093(6) 0.57826(4) 0.02816(19) Uani 1 1 d . . . . .
F5 F 0.21073(6) 0.93045(6) 0.57050(3) 0.02199(17) Uani 1 1 d . . . . .
F6 F 0.38529(7) 0.64629(6) 0.43171(3) 0.02445(18) Uani 1 1 d . . . . .
F7 F 0.57150(7) 0.57095(6) 0.48343(4) 0.0296(2) Uani 1 1 d . . . . .
F8 F 0.65992(7) 0.60854(7) 0.59349(4) 0.0319(2) Uani 1 1 d . . . . .
F9 F 0.55641(7) 0.72544(7) 0.65081(3) 0.0290(2) Uani 1 1 d . . . . .
F10 F 0.36818(6) 0.80078(6) 0.60063(3) 0.02287(18) Uani 1 1 d . . . . .
F11 F 0.23258(6) 0.63598(5) 0.57206(3) 0.02202(18) Uani 1 1 d . . . . .
F12 F 0.06186(7) 0.61198(6) 0.61666(3) 0.0285(2) Uani 1 1 d . . . . .
F13 F -0.11184(7) 0.72666(7) 0.59135(4) 0.0325(2) Uani 1 1 d . . . . .
F14 F -0.11250(7) 0.86398(7) 0.51562(4) 0.0310(2) Uani 1 1 d . . . . .
F15 F 0.05304(6) 0.88500(5) 0.46551(3) 0.02201(18) Uani 1 1 d . . . . .
O1 O 0.02695(8) 0.55903(7) 0.34390(4) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.20936(10) 0.76839(9) 0.41748(5) 0.0150(3) Uani 1 1 d . . . . .
H1A H 0.2394 0.8080 0.3940 0.018 Uiso 1 1 calc R U . . .
C2 C 0.13741(10) 0.70731(9) 0.38953(5) 0.0152(3) Uani 1 1 d . . . . .
C3 C 0.08825(11) 0.57975(9) 0.30296(5) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.19751(12) 0.53100(10) 0.31719(6) 0.0231(3) Uani 1 1 d . . . . .
H4A H 0.1859 0.4649 0.3194 0.035 Uiso 1 1 calc R U . . .
H4B H 0.2393 0.5531 0.3535 0.035 Uiso 1 1 calc R U . . .
H4C H 0.2376 0.5437 0.2879 0.035 Uiso 1 1 calc R U . . .
C5 C 0.02391(11) 0.55527(9) 0.24460(6) 0.0172(3) Uani 1 1 d . . . . .
C6 C 0.07103(11) 0.56382(9) 0.19802(6) 0.0197(3) Uani 1 1 d . . . . .
H6A H 0.1444 0.5829 0.2031 0.024 Uiso 1 1 calc R U . . .
C7 C 0.01119(12) 0.54463(10) 0.14442(6) 0.0217(3) Uani 1 1 d . . . . .
H7A H 0.0438 0.5505 0.1130 0.026 Uiso 1 1 calc R U . . .
C8 C -0.09613(12) 0.51688(10) 0.13653(6) 0.0239(3) Uani 1 1 d . . . . .
H8A H -0.1374 0.5046 0.0997 0.029 Uiso 1 1 calc R U . . .
C9 C -0.14269(12) 0.50729(10) 0.18253(6) 0.0243(3) Uani 1 1 d . . . . .
H9A H -0.2158 0.4874 0.1773 0.029 Uiso 1 1 calc R U . . .
C10 C -0.08330(12) 0.52661(10) 0.23644(6) 0.0211(3) Uani 1 1 d . . . . .
H10A H -0.1161 0.5202 0.2678 0.025 Uiso 1 1 calc R U . . .
C11 C 0.15425(13) 0.52308(10) 0.45683(6) 0.0259(3) Uani 1 1 d . . . . .
H11A H 0.1400 0.4603 0.4430 0.039 Uiso 1 1 calc R U . . .
H11B H 0.1400 0.5279 0.4947 0.039 Uiso 1 1 calc R U . . .
H11C H 0.2302 0.5386 0.4582 0.039 Uiso 1 1 calc R U . . .
C12 C -0.06595(12) 0.62264(11) 0.42970(6) 0.0255(3) Uani 1 1 d . . . . .
H12A H -0.1100 0.5669 0.4229 0.038 Uiso 1 1 calc R U . . .
H12B H -0.1048 0.6731 0.4075 0.038 Uiso 1 1 calc R U . . .
H12C H -0.0521 0.6383 0.4698 0.038 Uiso 1 1 calc R U . . .
C13 C -0.02351(11) 0.76005(9) 0.28770(5) 0.0161(3) Uani 1 1 d . . . . .
C14 C -0.07131(11) 0.80760(9) 0.32559(6) 0.0194(3) Uani 1 1 d . . . . .
H14A H -0.0318 0.8178 0.3630 0.023 Uiso 1 1 calc R U . . .
C15 C -0.17662(12) 0.84004(10) 0.30862(6) 0.0234(3) Uani 1 1 d . . . . .
H15A H -0.2092 0.8725 0.3344 0.028 Uiso 1 1 calc R U . . .
C16 C -0.23426(11) 0.82506(10) 0.25397(6) 0.0236(3) Uani 1 1 d . . . . .
H16A H -0.3073 0.8451 0.2429 0.028 Uiso 1 1 calc R U . . .
C17 C -0.18581(12) 0.78099(10) 0.21551(6) 0.0218(3) Uani 1 1 d . . . . .
H17A H -0.2249 0.7729 0.1778 0.026 Uiso 1 1 calc R U . . .
C18 C -0.08056(11) 0.74872(9) 0.23183(6) 0.0189(3) Uani 1 1 d . . . . .
H18A H -0.0472 0.7191 0.2053 0.023 Uiso 1 1 calc R U . . .
C19 C 0.21065(11) 0.75355(9) 0.28267(5) 0.0172(3) Uani 1 1 d . . . . .
C20 C 0.31815(12) 0.72644(11) 0.30363(6) 0.0239(3) Uani 1 1 d . . . . .
H20A H 0.3355 0.6870 0.3353 0.029 Uiso 1 1 calc R U . . .
C21 C 0.39925(12) 0.75722(11) 0.27805(7) 0.0290(3) Uani 1 1 d . . . . .
H21A H 0.4721 0.7380 0.2917 0.035 Uiso 1 1 calc R U . . .
C22 C 0.37383(13) 0.81595(11) 0.23256(7) 0.0286(3) Uani 1 1 d . . . . .
H22A H 0.4294 0.8366 0.2149 0.034 Uiso 1 1 calc R U . . .
C23 C 0.26792(13) 0.84499(11) 0.21251(6) 0.0269(3) Uani 1 1 d . . . . .
H23A H 0.2516 0.8866 0.1818 0.032 Uiso 1 1 calc R U . . .
C24 C 0.18566(12) 0.81351(10) 0.23713(6) 0.0207(3) Uani 1 1 d . . . . .
H24A H 0.1129 0.8327 0.2231 0.025 Uiso 1 1 calc R U . . .
C25 C 0.29168(10) 0.89604(9) 0.49298(5) 0.0159(3) Uani 1 1 d . . . . .
C26 C 0.35548(10) 0.93533(9) 0.45917(5) 0.0174(3) Uani 1 1 d . . . . .
C27 C 0.38662(11) 1.02620(10) 0.46127(6) 0.0206(3) Uani 1 1 d . . . . .
C28 C 0.36006(11) 1.08296(10) 0.50107(6) 0.0223(3) Uani 1 1 d . . . . .
C29 C 0.30290(11) 1.04722(10) 0.53807(6) 0.0208(3) Uani 1 1 d . . . . .
C30 C 0.26926(11) 0.95703(10) 0.53290(6) 0.0179(3) Uani 1 1 d . . . . .
C31 C 0.36635(10) 0.72949(9) 0.51306(5) 0.0157(3) Uani 1 1 d . . . . .
C32 C 0.41627(11) 0.74524(9) 0.56920(6) 0.0179(3) Uani 1 1 d . . . . .
C33 C 0.51306(11) 0.70630(10) 0.59633(6) 0.0209(3) Uani 1 1 d . . . . .
C34 C 0.56563(11) 0.64735(10) 0.56748(6) 0.0219(3) Uani 1 1 d . . . . .
C35 C 0.52075(11) 0.62862(10) 0.51211(6) 0.0208(3) Uani 1 1 d . . . . .
C36 C 0.42321(11) 0.66946(9) 0.48644(6) 0.0180(3) Uani 1 1 d . . . . .
C37 C 0.15379(10) 0.76335(9) 0.51634(5) 0.0160(3) Uani 1 1 d . . . . .
C38 C 0.14935(11) 0.69523(10) 0.55558(5) 0.0179(3) Uani 1 1 d . . . . .
C39 C 0.06189(12) 0.68170(10) 0.58043(6) 0.0214(3) Uani 1 1 d . . . . .
C40 C -0.02635(11) 0.73871(11) 0.56746(6) 0.0227(3) Uani 1 1 d . . . . .
C41 C -0.02729(11) 0.80740(10) 0.52855(6) 0.0216(3) Uani 1 1 d . . . . .
C42 C 0.05997(11) 0.81657(10) 0.50363(5) 0.0181(3) Uani 1 1 d . . . . .
C43 C 0.51695(13) 0.48624(11) 0.70485(7) 0.0300(3) Uani 1 1 d . . . . .
H43A H 0.5826 0.5189 0.7068 0.036 Uiso 1 1 calc R U . . .
C44 C 0.45429(14) 0.46324(12) 0.65294(7) 0.0360(4) Uani 1 1 d . . . . .
H44A H 0.4772 0.4801 0.6197 0.043 Uiso 1 1 calc R U . . .
C45 C 0.35851(15) 0.41588(13) 0.64903(8) 0.0418(4) Uani 1 1 d . . . . .
H45A H 0.3153 0.3997 0.6133 0.050 Uiso 1 1 calc R U . . .
C46 C 0.32614(15) 0.39223(13) 0.69782(9) 0.0423(4) Uani 1 1 d . . . . .
H46A H 0.2600 0.3601 0.6956 0.051 Uiso 1 1 calc R U . . .
C47 C 0.38939(15) 0.41503(12) 0.74967(8) 0.0381(4) Uani 1 1 d . . . . .
H47A H 0.3664 0.3979 0.7828 0.046 Uiso 1 1 calc R U . . .
C48 C 0.48616(14) 0.46267(11) 0.75434(7) 0.0336(4) Uani 1 1 d . . . . .
C49 C 0.5548(2) 0.48911(17) 0.81063(9) 0.0557(5) Uani 1 1 d . . . . .
H49A H 0.6280 0.5048 0.8064 0.083 Uiso 1 1 calc R U . . .
H49B H 0.5587 0.4377 0.8368 0.083 Uiso 1 1 calc R U . . .
H49C H 0.5224 0.5421 0.8253 0.083 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
B1 C1 1.6418(19) . ?
B1 C37 1.6500(19) . ?
B1 C31 1.6540(19) . ?
B1 C25 1.6731(19) . ?
P1 C19 1.7940(14) . ?
P1 C2 1.7976(13) . ?
P1 C13 1.8036(13) . ?
P1 C3 1.8829(14) . ?
Si1 O1 1.6807(10) . ?
Si1 C12 1.8506(15) . ?
Si1 C11 1.8535(15) . ?
Si1 C2 1.8914(14) . ?
F1 C26 1.3583(15) . ?
F2 C27 1.3476(16) . ?
F3 C28 1.3403(16) . ?
F4 C29 1.3431(16) . ?
F5 C30 1.3549(16) . ?
F6 C36 1.3571(15) . ?
F7 C35 1.3444(16) . ?
F8 C34 1.3459(16) . ?
F9 C33 1.3493(16) . ?
F10 C32 1.3489(16) . ?
F11 C38 1.3535(16) . ?
F12 C39 1.3481(16) . ?
F13 C40 1.3469(16) . ?
F14 C41 1.3393(17) . ?
F15 C42 1.3544(16) . ?
O1 C3 1.4237(16) . ?
C1 C2 1.3472(19) . ?
C1 H1A 0.9500 . ?
C3 C5 1.5175(18) . ?
C3 C4 1.5247(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.390(2) . ?
C5 C6 1.3985(19) . ?
C6 C7 1.387(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.388(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.383(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.391(2) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.3950(19) . ?
C13 C18 1.4032(19) . ?
C14 C15 1.388(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(2) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.395(2) . ?
C19 C20 1.400(2) . ?
C20 C21 1.387(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.383(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.387(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(2) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.3936(19) . ?
C25 C26 1.3968(19) . ?
C26 C27 1.383(2) . ?
C27 C28 1.373(2) . ?
C28 C29 1.376(2) . ?
C29 C30 1.382(2) . ?
C31 C36 1.3828(19) . ?
C31 C32 1.3939(19) . ?
C32 C33 1.3791(19) . ?
C33 C34 1.372(2) . ?
C34 C35 1.371(2) . ?
C35 C36 1.389(2) . ?
C37 C38 1.3899(19) . ?
C37 C42 1.3949(19) . ?
C38 C39 1.387(2) . ?
C39 C40 1.372(2) . ?
C40 C41 1.379(2) . ?
C41 C42 1.378(2) . ?
C43 C44 1.378(2) . ?
C43 C48 1.389(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.380(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.383(3) . ?
C45 H45A 0.9500 . ?
C46 C47 1.379(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.390(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.503(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C37 107.48(10) . . ?
C1 B1 C31 114.15(11) . . ?
C37 B1 C31 112.69(11) . . ?
C1 B1 C25 107.04(10) . . ?
C37 B1 C25 111.63(11) . . ?
C31 B1 C25 103.74(10) . . ?
C19 P1 C2 114.78(6) . . ?
C19 P1 C13 112.47(6) . . ?
C2 P1 C13 109.69(6) . . ?
C19 P1 C3 113.19(6) . . ?
C2 P1 C3 98.13(6) . . ?
C13 P1 C3 107.53(6) . . ?
O1 Si1 C12 103.43(6) . . ?
O1 Si1 C11 110.98(6) . . ?
C12 Si1 C11 112.56(7) . . ?
O1 Si1 C2 97.19(5) . . ?
C12 Si1 C2 117.21(7) . . ?
C11 Si1 C2 113.68(6) . . ?
C3 O1 Si1 119.63(8) . . ?
C2 C1 B1 131.14(12) . . ?
C2 C1 H1A 114.4 . . ?
B1 C1 H1A 114.4 . . ?
C1 C2 P1 119.41(10) . . ?
C1 C2 Si1 135.88(10) . . ?
P1 C2 Si1 104.21(7) . . ?
O1 C3 C5 110.14(11) . . ?
O1 C3 C4 110.28(11) . . ?
C5 C3 C4 112.02(11) . . ?
O1 C3 P1 100.33(8) . . ?
C5 C3 P1 112.89(9) . . ?
C4 C3 P1 110.59(9) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 119.11(12) . . ?
C10 C5 C3 120.64(12) . . ?
C6 C5 C3 120.22(12) . . ?
C7 C6 C5 120.33(13) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C8 C7 C6 120.24(13) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C9 C8 C7 119.63(13) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 120.48(13) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C5 C10 C9 120.20(13) . . ?
C5 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.73(12) . . ?
C14 C13 P1 118.30(10) . . ?
C18 C13 P1 121.78(10) . . ?
C15 C14 C13 119.98(13) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 119.93(13) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 120.36(13) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 120.23(13) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C13 119.66(13) . . ?
C17 C18 H18A 120.2 . . ?
C13 C18 H18A 120.2 . . ?
C24 C19 C20 120.00(13) . . ?
C24 C19 P1 121.18(11) . . ?
C20 C19 P1 118.79(10) . . ?
C21 C20 C19 119.91(14) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 119.81(14) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.57(14) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C24 120.20(14) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C19 119.47(14) . . ?
C23 C24 H24A 120.3 . . ?
C19 C24 H24A 120.3 . . ?
C30 C25 C26 112.41(12) . . ?
C30 C25 B1 126.68(12) . . ?
C26 C25 B1 120.87(12) . . ?
F1 C26 C27 115.02(12) . . ?
F1 C26 C25 120.26(12) . . ?
C27 C26 C25 124.71(13) . . ?
F2 C27 C28 119.75(13) . . ?
F2 C27 C26 120.60(13) . . ?
C28 C27 C26 119.64(13) . . ?
F3 C28 C27 120.84(13) . . ?
F3 C28 C29 120.56(13) . . ?
C27 C28 C29 118.60(13) . . ?
F4 C29 C28 119.61(13) . . ?
F4 C29 C30 120.54(13) . . ?
C28 C29 C30 119.84(13) . . ?
F5 C30 C29 114.49(12) . . ?
F5 C30 C25 120.91(12) . . ?
C29 C30 C25 124.59(13) . . ?
C36 C31 C32 113.29(12) . . ?
C36 C31 B1 127.71(12) . . ?
C32 C31 B1 118.91(12) . . ?
F10 C32 C33 116.05(12) . . ?
F10 C32 C31 119.55(12) . . ?
C33 C32 C31 124.39(13) . . ?
F9 C33 C34 119.76(12) . . ?
F9 C33 C32 120.78(13) . . ?
C34 C33 C32 119.46(13) . . ?
F8 C34 C35 120.74(13) . . ?
F8 C34 C33 120.11(13) . . ?
C35 C34 C33 119.15(12) . . ?
F7 C35 C34 119.68(12) . . ?
F7 C35 C36 120.87(12) . . ?
C34 C35 C36 119.45(13) . . ?
F6 C36 C31 120.77(12) . . ?
F6 C36 C35 114.97(12) . . ?
C31 C36 C35 124.25(12) . . ?
C38 C37 C42 113.02(12) . . ?
C38 C37 B1 127.81(12) . . ?
C42 C37 B1 119.17(12) . . ?
F11 C38 C39 114.93(12) . . ?
F11 C38 C37 121.06(12) . . ?
C39 C38 C37 124.00(13) . . ?
F12 C39 C40 119.49(13) . . ?
F12 C39 C38 120.59(13) . . ?
C40 C39 C38 119.91(13) . . ?
F13 C40 C39 120.66(13) . . ?
F13 C40 C41 120.38(13) . . ?
C39 C40 C41 118.95(13) . . ?
F14 C41 C42 121.11(13) . . ?
F14 C41 C40 119.74(13) . . ?
C42 C41 C40 119.15(13) . . ?
F15 C42 C41 115.90(12) . . ?
F15 C42 C37 119.17(12) . . ?
C41 C42 C37 124.89(13) . . ?
C44 C43 C48 121.46(16) . . ?
C44 C43 H43A 119.3 . . ?
C48 C43 H43A 119.3 . . ?
C43 C44 C45 120.27(17) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C46 119.14(17) . . ?
C44 C45 H45A 120.4 . . ?
C46 C45 H45A 120.4 . . ?
C47 C46 C45 120.36(17) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C46 C47 C48 121.21(17) . . ?
C46 C47 H47A 119.4 . . ?
C48 C47 H47A 119.4 . . ?
C43 C48 C47 117.55(16) . . ?
C43 C48 C49 120.84(17) . . ?
C47 C48 C49 121.61(17) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.042

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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data_hyt-170628
_database_code_depnum_ccdc_archive 'CCDC 1865516'
_audit_update_record             
;
2018-12-04 deposited with the CCDC.
2019-01-15 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         ?
_chemical_formula_sum            'C75 H44 B2 F30 N0 O P2 Si2'
_chemical_formula_weight         1670.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.0069(12)
_cell_length_b                   11.1895(10)
_cell_length_c                   29.9621(15)
_cell_angle_alpha                80.938(6)
_cell_angle_beta                 87.066(7)
_cell_angle_gamma                89.252(8)
_cell_volume                     3639.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3836
_cell_measurement_theta_min      4.0020
_cell_measurement_theta_max      62.0630

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.967
_shelx_estimated_absorpt_T_min   0.522
_shelx_estimated_absorpt_T_max   0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_reflns_number            21959
_diffrn_reflns_av_unetI/netI     0.1374
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.991
_diffrn_reflns_theta_max         62.646
_diffrn_reflns_theta_full        62.646
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             11277
_reflns_number_gt                6326
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   
'H-atoms at the P atom are disclosed by difmap and the others are geometrically included'
_refine_ls_hydrogen_treatment    
'all are isotropically refined where the geometrically included H-atoms are constrained'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11277
_refine_ls_number_parameters     1079
_refine_ls_number_restraints     987
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.1258
_refine_ls_wR_factor_ref         0.4107
_refine_ls_wR_factor_gt          0.3365
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001

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
P1 P 0.9112(2) 0.67420(19) 0.18082(6) 0.0606(6) Uani 1 1 d D . . . .
H1 H 0.858(8) 0.704(9) 0.215(2) 0.073 Uiso 1 1 d D U . . .
P2 P 0.6531(2) 0.66583(15) 0.30590(6) 0.0556(5) Uani 1 1 d D . . . .
H2 H 0.683(8) 0.610(8) 0.272(2) 0.067 Uiso 1 1 d D U . . .
Si1 Si 0.6569(2) 0.79066(18) 0.16055(7) 0.0581(6) Uani 1 1 d . . . . .
Si2 Si 0.6920(2) 0.91625(16) 0.24645(6) 0.0534(6) Uani 1 1 d . . . . .
O1 O 0.6898(6) 0.8184(4) 0.21096(17) 0.0596(13) Uani 1 1 d . . . . .
B1 B 0.6763(10) 0.5267(8) 0.0954(3) 0.058(2) Uani 1 1 d . . . . .
B2 B 0.8156(8) 0.9594(7) 0.3561(3) 0.0497(18) Uani 1 1 d . . . . .
C1 C 0.7704(8) 0.6683(6) 0.1523(2) 0.0538(17) Uani 1 1 d . . . . .
C2 C 0.7637(9) 0.5720(7) 0.1308(2) 0.062(2) Uani 1 1 d . . . . .
H2A H 0.8275 0.5158 0.1385 0.074 Uiso 1 1 calc R U . . .
C3 C 0.6822(12) 0.9310(8) 0.1181(3) 0.083(3) Uani 1 1 d . . . . .
H3A H 0.6250 0.9942 0.1250 0.124 Uiso 1 1 calc R U . . .
H3B H 0.6690 0.9131 0.0877 0.124 Uiso 1 1 calc R U . . .
H3C H 0.7657 0.9591 0.1192 0.124 Uiso 1 1 calc R U . . .
C4 C 0.5002(8) 0.7420(9) 0.1639(3) 0.072(2) Uani 1 1 d . . . . .
H4A H 0.4846 0.6840 0.1916 0.108 Uiso 1 1 calc R U . . .
H4B H 0.4847 0.7033 0.1375 0.108 Uiso 1 1 calc R U . . .
H4C H 0.4462 0.8123 0.1642 0.108 Uiso 1 1 calc R U . . .
C5 C 0.9924(8) 0.5291(6) 0.1830(3) 0.064(2) Uani 0.751(11) 1 d G U P A 2
C6 C 0.9610(8) 0.4332(7) 0.2169(3) 0.075(2) Uani 0.751(11) 1 d G U P A 2
H6A H 0.9082 0.4464 0.2418 0.089 Uiso 0.751(11) 1 calc R U P A 2
C7 C 1.0069(9) 0.3180(6) 0.2145(3) 0.086(3) Uani 0.751(11) 1 d G U P A 2
H7A H 0.9854 0.2525 0.2376 0.104 Uiso 0.751(11) 1 calc R U P A 2
C8 C 1.0842(9) 0.2986(6) 0.1781(3) 0.089(3) Uani 0.751(11) 1 d G U P A 2
H8A H 1.1156 0.2199 0.1764 0.106 Uiso 0.751(11) 1 calc R U P A 2
C9 C 1.1156(9) 0.3945(8) 0.1442(3) 0.087(3) Uani 0.751(11) 1 d G U P A 2
H9A H 1.1684 0.3813 0.1194 0.104 Uiso 0.751(11) 1 calc R U P A 2
C10 C 1.0697(9) 0.5097(6) 0.1467(3) 0.080(3) Uani 0.751(11) 1 d G U P A 2
H10A H 1.0912 0.5752 0.1235 0.096 Uiso 0.751(11) 1 calc R U P A 2
C5A C 0.994(3) 0.560(2) 0.1925(11) 0.079(4) Uani 0.249(11) 1 d G U P A 1
C6A C 0.965(3) 0.470(3) 0.2288(10) 0.081(4) Uani 0.249(11) 1 d G U P A 1
H6AA H 0.8989 0.4812 0.2494 0.097 Uiso 0.249(11) 1 calc R U P A 1
C7A C 1.033(3) 0.364(2) 0.2350(9) 0.079(4) Uani 0.249(11) 1 d G U P A 1
H7AA H 1.0131 0.3020 0.2598 0.094 Uiso 0.249(11) 1 calc R U P A 1
C8A C 1.130(2) 0.348(2) 0.2048(10) 0.081(4) Uani 0.249(11) 1 d G U P A 1
H8AA H 1.1762 0.2748 0.2090 0.098 Uiso 0.249(11) 1 calc R U P A 1
C9A C 1.159(2) 0.438(3) 0.1685(9) 0.084(4) Uiso 0.249(11) 1 d G U P A 1
H9AA H 1.2250 0.4268 0.1479 0.101 Uiso 0.249(11) 1 calc R U P A 1
C10A C 1.091(3) 0.544(2) 0.1624(9) 0.080(4) Uiso 0.249(11) 1 d G U P A 1
H10B H 1.1108 0.6060 0.1376 0.096 Uiso 0.249(11) 1 calc R U P A 1
C11 C 1.0129(8) 0.7955(7) 0.1545(3) 0.0590(18) Uani 1 1 d . . . . .
C12 C 1.0934(12) 0.8394(9) 0.1807(3) 0.080(3) Uani 1 1 d . . . . .
H12A H 1.0922 0.8127 0.2124 0.096 Uiso 1 1 calc R U . . .
C13 C 1.1751(12) 0.9220(9) 0.1604(3) 0.083(3) Uani 1 1 d . . . . .
H13A H 1.2328 0.9537 0.1779 0.099 Uiso 1 1 calc R U . . .
C14 C 1.1755(10) 0.9614(8) 0.1135(3) 0.072(2) Uani 1 1 d . . . . .
H14A H 1.2338 1.0187 0.0993 0.087 Uiso 1 1 calc R U . . .
C15 C 1.0907(9) 0.9162(8) 0.0882(3) 0.070(2) Uani 1 1 d . . . . .
H15A H 1.0901 0.9440 0.0566 0.084 Uiso 1 1 calc R U . . .
C16 C 1.0074(9) 0.8319(7) 0.1082(3) 0.066(2) Uani 1 1 d . . . . .
H16A H 0.9488 0.7999 0.0911 0.080 Uiso 1 1 calc R U . . .
C17 C 0.5645(9) 0.4359(6) 0.1235(2) 0.061(2) Uani 1 1 d . . . . .
C18 C 0.5451(9) 0.4083(6) 0.1697(3) 0.064(2) Uani 1 1 d . . . . .
C19 C 0.4631(10) 0.3213(7) 0.1909(3) 0.069(2) Uani 1 1 d . . . . .
C20 C 0.4050(10) 0.2542(7) 0.1657(3) 0.070(2) Uani 1 1 d . . . . .
C21 C 0.4149(11) 0.2799(7) 0.1189(3) 0.074(3) Uani 1 1 d . . . . .
C22 C 0.4936(9) 0.3694(7) 0.0997(3) 0.062(2) Uani 1 1 d . . . . .
C23 C 0.6225(9) 0.6421(7) 0.0621(3) 0.061(2) Uani 1 1 d . . . . .
C24 C 0.5010(10) 0.6739(7) 0.0541(3) 0.067(2) Uani 1 1 d . . . . .
C25 C 0.4706(12) 0.7742(9) 0.0219(3) 0.081(3) Uani 1 1 d . . . . .
C26 C 0.5533(15) 0.8448(8) -0.0022(3) 0.095(4) Uani 1 1 d . . . . .
C27 C 0.6727(14) 0.8190(8) 0.0057(3) 0.088(4) Uani 1 1 d . . . . .
C28 C 0.7042(10) 0.7212(7) 0.0372(3) 0.068(2) Uani 1 1 d . . . . .
C29 C 0.7571(9) 0.4320(7) 0.0692(3) 0.064(2) Uani 1 1 d . . . . .
C30 C 0.7846(9) 0.4378(8) 0.0232(3) 0.066(2) Uani 1 1 d . . . . .
C31 C 0.8584(11) 0.3556(10) 0.0044(3) 0.078(3) Uani 1 1 d . . . . .
C32 C 0.9002(12) 0.2580(10) 0.0305(4) 0.089(3) Uani 1 1 d . . . . .
C33 C 0.8751(10) 0.2471(8) 0.0764(3) 0.075(3) Uani 1 1 d . . . . .
C34 C 0.8125(8) 0.3314(7) 0.0945(3) 0.061(2) Uani 1 1 d . . . . .
C41 C 0.7156(8) 0.8154(6) 0.3024(2) 0.0556(18) Uani 1 1 d . . . . .
C42 C 0.7676(7) 0.8356(6) 0.3400(2) 0.0509(16) Uani 1 1 d . . . . .
H42A H 0.7789 0.7646 0.3614 0.061 Uiso 1 1 calc R U . . .
C43 C 0.8195(9) 1.0244(7) 0.2269(3) 0.062(2) Uani 1 1 d . . . . .
H43A H 0.8231 1.0840 0.2475 0.094 Uiso 1 1 calc R U . . .
H43B H 0.8966 0.9797 0.2267 0.094 Uiso 1 1 calc R U . . .
H43C H 0.8055 1.0660 0.1963 0.094 Uiso 1 1 calc R U . . .
C44 C 0.5380(9) 0.9921(8) 0.2473(3) 0.068(2) Uani 1 1 d . . . . .
H44A H 0.5167 1.0233 0.2163 0.102 Uiso 1 1 calc R U . . .
H44B H 0.5404 1.0591 0.2647 0.102 Uiso 1 1 calc R U . . .
H44C H 0.4769 0.9332 0.2614 0.102 Uiso 1 1 calc R U . . .
C45 C 0.7161(9) 0.5571(6) 0.3494(2) 0.060(2) Uani 1 1 d . . . . .
C46 C 0.8423(9) 0.5392(7) 0.3470(3) 0.069(2) Uani 1 1 d . . . . .
H46A H 0.8916 0.5864 0.3240 0.082 Uiso 1 1 calc R U . . .
C47 C 0.8946(11) 0.4525(9) 0.3783(4) 0.083(3) Uani 1 1 d . . . . .
H47A H 0.9802 0.4403 0.3777 0.099 Uiso 1 1 calc R U . . .
C48 C 0.8181(12) 0.3829(8) 0.4108(3) 0.081(3) Uani 1 1 d . . . . .
H48A H 0.8527 0.3223 0.4324 0.097 Uiso 1 1 calc R U . . .
C49 C 0.6961(11) 0.4000(8) 0.4123(3) 0.074(2) Uani 1 1 d . . . . .
H49A H 0.6464 0.3500 0.4344 0.089 Uiso 1 1 calc R U . . .
C50 C 0.6423(10) 0.4900(7) 0.3819(2) 0.066(2) Uani 1 1 d . . . . .
H50A H 0.5571 0.5044 0.3837 0.079 Uiso 1 1 calc R U . . .
C51 C 0.4907(8) 0.6632(7) 0.3129(3) 0.0605(19) Uani 1 1 d . . . . .
C52 C 0.4255(11) 0.5891(8) 0.2906(4) 0.080(3) Uani 1 1 d . . . . .
H52A H 0.4657 0.5423 0.2704 0.096 Uiso 1 1 calc R U . . .
C53 C 0.2968(10) 0.5834(9) 0.2982(5) 0.089(3) Uani 1 1 d . . . . .
H53A H 0.2499 0.5325 0.2833 0.107 Uiso 1 1 calc R U . . .
C54 C 0.2414(11) 0.6526(9) 0.3275(5) 0.090(3) Uani 1 1 d . . . . .
H54A H 0.1555 0.6482 0.3327 0.108 Uiso 1 1 calc R U . . .
C55 C 0.3053(11) 0.7272(10) 0.3493(4) 0.089(3) Uani 1 1 d . . . . .
H55A H 0.2648 0.7748 0.3691 0.107 Uiso 1 1 calc R U . . .
C56 C 0.4307(10) 0.7325(8) 0.3419(3) 0.075(2) Uani 1 1 d . . . . .
H56A H 0.4763 0.7842 0.3570 0.090 Uiso 1 1 calc R U . . .
C57 C 0.7134(8) 1.0645(6) 0.3462(2) 0.0534(18) Uani 1 1 d . . . . .
C58 C 0.7184(7) 1.1783(6) 0.3215(2) 0.0496(16) Uani 1 1 d . . . . .
C59 C 0.6262(8) 1.2610(7) 0.3160(3) 0.0575(19) Uani 1 1 d . . . . .
C60 C 0.5149(8) 1.2294(7) 0.3372(3) 0.059(2) Uani 1 1 d . . . . .
C61 C 0.5008(8) 1.1133(7) 0.3619(3) 0.0559(18) Uani 1 1 d . . . . .
C62 C 0.5957(8) 1.0353(6) 0.3665(2) 0.0524(17) Uani 1 1 d . . . . .
C63 C 0.9566(7) 1.0021(6) 0.3336(2) 0.0515(17) Uani 1 1 d . . . . .
C64 C 1.0058(8) 1.1056(6) 0.3467(3) 0.0552(18) Uani 1 1 d . . . . .
C65 C 1.1254(7) 1.1476(7) 0.3316(3) 0.0550(18) Uani 1 1 d . . . . .
C66 C 1.1888(7) 1.0846(7) 0.3046(3) 0.0582(19) Uani 1 1 d . . . . .
C67 C 1.1518(7) 0.9803(7) 0.2912(2) 0.0543(17) Uani 1 1 d . . . . .
C68 C 1.0288(7) 0.9422(6) 0.3064(2) 0.0518(17) Uani 1 1 d . . . . .
C69 C 0.8463(8) 0.9248(7) 0.4108(2) 0.0568(19) Uani 1 1 d . . . . .
C70 C 0.9269(8) 0.8283(8) 0.4239(3) 0.062(2) Uani 1 1 d . . . . .
C71 C 0.9580(10) 0.7963(8) 0.4681(3) 0.074(3) Uani 1 1 d . . . . .
C72 C 0.9150(10) 0.8553(9) 0.5009(3) 0.076(3) Uani 1 1 d . . . . .
C73 C 0.8380(8) 0.9518(8) 0.4900(3) 0.065(2) Uani 1 1 d . . . . .
C74 C 0.8056(9) 0.9825(7) 0.4456(3) 0.0600(20) Uani 1 1 d . . . . .
F18 F 0.6064(5) 0.4668(5) 0.19809(15) 0.0734(13) Uani 1 1 d . . . . .
F19 F 0.4509(7) 0.3001(5) 0.23663(17) 0.0888(17) Uani 1 1 d . . . . .
F20 F 0.3292(6) 0.1660(4) 0.1853(2) 0.0836(16) Uani 1 1 d . . . . .
F21 F 0.3523(7) 0.2182(5) 0.09381(19) 0.0883(17) Uani 1 1 d . . . . .
F22 F 0.5049(5) 0.3884(5) 0.05364(15) 0.0746(14) Uani 1 1 d . . . . .
F24 F 0.4087(5) 0.6101(4) 0.07597(17) 0.0729(13) Uani 1 1 d . . . . .
F25 F 0.3494(7) 0.7988(5) 0.0158(2) 0.0938(19) Uani 1 1 d . . . . .
F26 F 0.5262(8) 0.9362(5) -0.03414(19) 0.098(2) Uani 1 1 d . . . . .
F27 F 0.7623(7) 0.8877(5) -0.01797(19) 0.097(2) Uani 1 1 d . . . . .
F28 F 0.8259(6) 0.6989(5) 0.04223(16) 0.0781(15) Uani 1 1 d . . . . .
F30 F 0.7350(6) 0.5278(5) -0.00682(16) 0.0824(16) Uani 1 1 d . . . . .
F31 F 0.8779(7) 0.3702(6) -0.0410(2) 0.102(2) Uani 1 1 d . . . . .
F32 F 0.9676(7) 0.1757(6) 0.0127(3) 0.108(2) Uani 1 1 d . . . . .
F33 F 0.9260(7) 0.1515(5) 0.1040(2) 0.0929(18) Uani 1 1 d . . . . .
F34 F 0.7878(6) 0.3099(4) 0.14018(17) 0.0751(14) Uani 1 1 d . . . . .
F58 F 0.8248(5) 1.2194(4) 0.29839(14) 0.0616(11) Uani 1 1 d . . . . .
F59 F 0.6420(4) 1.3699(3) 0.29108(15) 0.0594(11) Uani 1 1 d . . . . .
F60 F 0.4212(5) 1.3085(4) 0.33342(18) 0.0709(13) Uani 1 1 d . . . . .
F61 F 0.3909(5) 1.0804(4) 0.38189(17) 0.0717(13) Uani 1 1 d . . . . .
F62 F 0.5780(5) 0.9294(4) 0.39215(15) 0.0608(11) Uani 1 1 d . . . . .
F64 F 0.9461(4) 1.1680(4) 0.37424(14) 0.0587(11) Uani 1 1 d . . . . .
F65 F 1.1637(5) 1.2478(4) 0.34472(18) 0.0732(13) Uani 1 1 d . . . . .
F66 F 1.3069(5) 1.1247(5) 0.28937(18) 0.0756(13) Uani 1 1 d . . . . .
F67 F 1.2168(5) 0.9211(4) 0.26472(16) 0.0691(12) Uani 1 1 d . . . . .
F68 F 0.9969(5) 0.8405(4) 0.29265(15) 0.0626(11) Uani 1 1 d . . . . .
F70 F 0.9739(6) 0.7649(5) 0.39358(16) 0.0745(14) Uani 1 1 d . . . . .
F71 F 1.0362(7) 0.7008(6) 0.4786(2) 0.104(2) Uani 1 1 d . . . . .
F72 F 0.9473(6) 0.8260(6) 0.54463(18) 0.0950(19) Uani 1 1 d . . . . .
F73 F 0.7943(6) 1.0160(6) 0.52200(17) 0.0868(16) Uani 1 1 d . . . . .
F74 F 0.7325(5) 1.0829(4) 0.43805(15) 0.0716(13) Uani 1 1 d . . . . .
C81 C 0.286(3) 0.377(3) 0.4675(9) 0.141(5) Uani 0.382(14) 1 d G U P B 2
C82 C 0.297(3) 0.372(2) 0.5137(9) 0.138(5) Uani 0.382(14) 1 d G U P B 2
H82A H 0.2451 0.4206 0.5300 0.165 Uiso 0.382(14) 1 calc R U P B 2
C83 C 0.383(3) 0.297(3) 0.5362(7) 0.141(5) Uani 0.382(14) 1 d G U P B 2
H83A H 0.3906 0.2940 0.5678 0.169 Uiso 0.382(14) 1 calc R U P B 2
C84 C 0.459(3) 0.226(3) 0.5124(9) 0.141(5) Uani 0.382(14) 1 d G U P B 2
H84A H 0.5183 0.1749 0.5277 0.169 Uiso 0.382(14) 1 calc R U P B 2
C85 C 0.449(3) 0.231(3) 0.4661(9) 0.141(5) Uani 0.382(14) 1 d G U P B 2
H85A H 0.5004 0.1824 0.4498 0.169 Uiso 0.382(14) 1 calc R U P B 2
C86 C 0.362(3) 0.306(3) 0.4436(7) 0.138(5) Uani 0.382(14) 1 d G U P B 2
H86A H 0.3549 0.3090 0.4120 0.166 Uiso 0.382(14) 1 calc R U P B 2
C87 C 0.211(6) 0.443(4) 0.4627(17) 0.141(5) Uani 0.382(14) 1 d . U P B 2
H87A H 0.1906 0.4567 0.4308 0.212 Uiso 0.382(14) 1 calc R U P B 2
H87B H 0.1391 0.4103 0.4814 0.212 Uiso 0.382(14) 1 calc R U P B 2
H87C H 0.2347 0.5190 0.4716 0.212 Uiso 0.382(14) 1 calc R U P B 2
C81A C 0.3548(18) 0.3716(14) 0.4713(6) 0.138(5) Uani 0.618(14) 1 d G U P B 1
C82A C 0.425(2) 0.4015(11) 0.5052(6) 0.141(5) Uani 0.618(14) 1 d G U P B 1
H82B H 0.4157 0.4788 0.5144 0.169 Uiso 0.618(14) 1 calc R U P B 1
C83A C 0.508(2) 0.3185(16) 0.5257(6) 0.143(5) Uani 0.618(14) 1 d G U P B 1
H83B H 0.5556 0.3390 0.5489 0.171 Uiso 0.618(14) 1 calc R U P B 1
C84A C 0.5211(19) 0.2055(14) 0.5122(6) 0.139(5) Uani 0.618(14) 1 d G U P B 1
H84B H 0.5779 0.1488 0.5262 0.166 Uiso 0.618(14) 1 calc R U P B 1
C85A C 0.451(2) 0.1756(12) 0.4783(6) 0.137(5) Uani 0.618(14) 1 d G U P B 1
H85B H 0.4602 0.0983 0.4691 0.164 Uiso 0.618(14) 1 calc R U P B 1
C86A C 0.3680(18) 0.2586(15) 0.4578(6) 0.137(5) Uani 0.618(14) 1 d G U P B 1
H86B H 0.3202 0.2381 0.4346 0.164 Uiso 0.618(14) 1 calc R U P B 1
C87A C 0.252(4) 0.451(3) 0.4434(10) 0.144(5) Uani 0.618(14) 1 d . U P B 1
H87D H 0.2189 0.4041 0.4217 0.216 Uiso 0.618(14) 1 calc R U P B 1
H87E H 0.1859 0.4699 0.4645 0.216 Uiso 0.618(14) 1 calc R U P B 1
H87F H 0.2875 0.5258 0.4272 0.216 Uiso 0.618(14) 1 calc R U P B 1


_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
P1 C5A 1.56(2) . ?
P1 C1 1.814(8) . ?
P1 C11 1.825(9) . ?
P1 C5 1.837(6) . ?
P1 H1 1.25(5) . ?
P2 C51 1.789(9) . ?
P2 C45 1.798(8) . ?
P2 C41 1.804(7) . ?
P2 H2 1.29(5) . ?
Si1 O1 1.648(5) . ?
Si1 C4 1.809(10) . ?
Si1 C3 1.873(9) . ?
Si1 C1 1.879(8) . ?
Si2 O1 1.643(5) . ?
Si2 C43 1.875(9) . ?
Si2 C44 1.887(9) . ?
Si2 C41 1.896(7) . ?
B1 C2 1.609(12) . ?
B1 C23 1.628(12) . ?
B1 C29 1.644(13) . ?
B1 C17 1.706(13) . ?
B2 C57 1.620(12) . ?
B2 C42 1.639(10) . ?
B2 C69 1.676(10) . ?
B2 C63 1.703(12) . ?
C1 C2 1.344(11) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C10A 1.3900 . ?
C6A C7A 1.3900 . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.3900 . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.3900 . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9AA 0.9500 . ?
C10A H10B 0.9500 . ?
C11 C12 1.359(14) . ?
C11 C16 1.387(12) . ?
C12 C13 1.350(16) . ?
C12 H12A 0.9500 . ?
C13 C14 1.402(14) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.370(14) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(11) . ?
C17 C22 1.384(13) . ?
C18 F18 1.361(10) . ?
C18 C19 1.391(14) . ?
C19 C20 1.335(14) . ?
C19 F19 1.353(10) . ?
C20 F20 1.343(12) . ?
C20 C21 1.387(13) . ?
C21 F21 1.321(11) . ?
C21 C22 1.368(14) . ?
C22 F22 1.361(10) . ?
C23 C28 1.375(14) . ?
C23 C24 1.402(14) . ?
C24 F24 1.332(12) . ?
C24 C25 1.409(13) . ?
C25 C26 1.322(19) . ?
C25 F25 1.374(14) . ?
C26 F26 1.328(11) . ?
C26 C27 1.37(2) . ?
C27 F27 1.357(14) . ?
C27 C28 1.381(14) . ?
C28 F28 1.372(13) . ?
C29 C30 1.388(12) . ?
C29 C34 1.404(13) . ?
C30 F30 1.367(11) . ?
C30 C31 1.385(14) . ?
C31 C32 1.332(18) . ?
C31 F31 1.351(11) . ?
C32 F32 1.334(12) . ?
C32 C33 1.377(16) . ?
C33 C34 1.328(13) . ?
C33 F33 1.376(13) . ?
C34 F34 1.367(10) . ?
C41 C42 1.339(11) . ?
C42 H42A 0.9500 . ?
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 C50 1.370(13) . ?
C45 C46 1.401(14) . ?
C46 C47 1.380(14) . ?
C46 H46A 0.9500 . ?
C47 C48 1.399(18) . ?
C47 H47A 0.9500 . ?
C48 C49 1.354(17) . ?
C48 H48A 0.9500 . ?
C49 C50 1.395(13) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.374(13) . ?
C51 C56 1.392(14) . ?
C52 C53 1.424(17) . ?
C52 H52A 0.9500 . ?
C53 C54 1.374(18) . ?
C53 H53A 0.9500 . ?
C54 C55 1.361(18) . ?
C54 H54A 0.9500 . ?
C55 C56 1.387(16) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.369(11) . ?
C57 C62 1.422(12) . ?
C58 C59 1.363(12) . ?
C58 F58 1.376(10) . ?
C59 F59 1.334(9) . ?
C59 C60 1.376(13) . ?
C60 F60 1.348(9) . ?
C60 C61 1.396(12) . ?
C61 C62 1.351(12) . ?
C61 F61 1.352(10) . ?
C62 F62 1.318(9) . ?
C63 C68 1.356(11) . ?
C63 C64 1.403(11) . ?
C64 F64 1.310(9) . ?
C64 C65 1.430(12) . ?
C65 C66 1.323(12) . ?
C65 F65 1.325(9) . ?
C66 C67 1.366(11) . ?
C66 F66 1.410(10) . ?
C67 F67 1.294(9) . ?
C67 C68 1.453(12) . ?
C68 F68 1.328(8) . ?
C69 C74 1.364(12) . ?
C69 C70 1.409(11) . ?
C70 F70 1.320(10) . ?
C70 C71 1.376(12) . ?
C71 C72 1.330(15) . ?
C71 F71 1.371(11) . ?
C72 F72 1.365(10) . ?
C72 C73 1.372(14) . ?
C73 F73 1.351(11) . ?
C73 C74 1.385(12) . ?
C74 F74 1.370(10) . ?
C81 C87 1.11(6) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C82 C87 1.90(7) . ?
C82 H82A 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83A 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84A 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C81A C82A 1.3900 . ?
C81A C86A 1.3900 . ?
C81A C87A 1.61(4) . ?
C82A C83A 1.3900 . ?
C82A H82B 0.9500 . ?
C83A C84A 1.3900 . ?
C83A H83B 0.9500 . ?
C84A C85A 1.3900 . ?
C84A H84B 0.9500 . ?
C85A C86A 1.3900 . ?
C85A H85B 0.9500 . ?
C86A H86B 0.9500 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5A P1 C1 122.1(14) . . ?
C5A P1 C11 105.6(12) . . ?
C1 P1 C11 113.9(4) . . ?
C1 P1 C5 109.8(4) . . ?
C11 P1 C5 108.8(4) . . ?
C5A P1 H1 112(5) . . ?
C1 P1 H1 93(4) . . ?
C11 P1 H1 109(5) . . ?
C5 P1 H1 122(5) . . ?
C51 P2 C45 109.3(4) . . ?
C51 P2 C41 113.1(4) . . ?
C45 P2 C41 113.3(4) . . ?
C51 P2 H2 107(4) . . ?
C45 P2 H2 97(4) . . ?
C41 P2 H2 116(4) . . ?
O1 Si1 C4 107.8(4) . . ?
O1 Si1 C3 109.2(4) . . ?
C4 Si1 C3 111.7(5) . . ?
O1 Si1 C1 101.0(3) . . ?
C4 Si1 C1 114.1(4) . . ?
C3 Si1 C1 112.3(4) . . ?
O1 Si2 C43 107.6(4) . . ?
O1 Si2 C44 107.8(4) . . ?
C43 Si2 C44 113.3(4) . . ?
O1 Si2 C41 102.5(3) . . ?
C43 Si2 C41 114.4(4) . . ?
C44 Si2 C41 110.4(4) . . ?
Si2 O1 Si1 147.9(3) . . ?
C2 B1 C23 110.3(6) . . ?
C2 B1 C29 106.6(8) . . ?
C23 B1 C29 114.3(7) . . ?
C2 B1 C17 110.4(6) . . ?
C23 B1 C17 112.6(8) . . ?
C29 B1 C17 102.4(6) . . ?
C57 B2 C42 109.1(6) . . ?
C57 B2 C69 113.6(6) . . ?
C42 B2 C69 107.3(6) . . ?
C57 B2 C63 113.5(6) . . ?
C42 B2 C63 113.2(6) . . ?
C69 B2 C63 99.8(6) . . ?
C2 C1 P1 113.3(6) . . ?
C2 C1 Si1 131.3(7) . . ?
P1 C1 Si1 115.3(4) . . ?
C1 C2 B1 137.0(8) . . ?
C1 C2 H2A 111.5 . . ?
B1 C2 H2A 111.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 120.0 . . ?
C6 C5 P1 119.8(4) . . ?
C10 C5 P1 119.3(4) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C5 C10 H10A 120.0 . . ?
C6A C5A C10A 120.0 . . ?
C6A C5A P1 121.7(17) . . ?
C10A C5A P1 117.9(17) . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6AA 120.0 . . ?
C7A C6A H6AA 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C8A C7A H7AA 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8AA 120.0 . . ?
C7A C8A H8AA 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9AA 120.0 . . ?
C10A C9A H9AA 120.0 . . ?
C9A C10A C5A 120.0 . . ?
C9A C10A H10B 120.0 . . ?
C5A C10A H10B 120.0 . . ?
C12 C11 C16 124.2(9) . . ?
C12 C11 P1 118.4(6) . . ?
C16 C11 P1 117.3(6) . . ?
C13 C12 C11 118.1(8) . . ?
C13 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
C12 C13 C14 120.4(9) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 119.7(9) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C16 C15 C14 120.8(9) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C11 116.7(8) . . ?
C15 C16 H16A 121.6 . . ?
C11 C16 H16A 121.6 . . ?
C18 C17 C22 113.6(8) . . ?
C18 C17 B1 126.3(8) . . ?
C22 C17 B1 119.6(7) . . ?
F18 C18 C17 121.0(8) . . ?
F18 C18 C19 115.2(7) . . ?
C17 C18 C19 123.8(8) . . ?
C20 C19 F19 121.3(8) . . ?
C20 C19 C18 119.0(8) . . ?
F19 C19 C18 119.4(8) . . ?
C19 C20 F20 120.5(8) . . ?
C19 C20 C21 120.6(9) . . ?
F20 C20 C21 118.8(8) . . ?
F21 C21 C22 121.4(8) . . ?
F21 C21 C20 120.9(9) . . ?
C22 C21 C20 117.8(8) . . ?
F22 C22 C21 116.0(7) . . ?
F22 C22 C17 119.0(8) . . ?
C21 C22 C17 124.9(8) . . ?
C28 C23 C24 113.1(8) . . ?
C28 C23 B1 117.9(9) . . ?
C24 C23 B1 129.0(8) . . ?
F24 C24 C23 121.9(7) . . ?
F24 C24 C25 116.7(10) . . ?
C23 C24 C25 121.4(10) . . ?
C26 C25 F25 119.3(9) . . ?
C26 C25 C24 122.8(11) . . ?
F25 C25 C24 117.9(11) . . ?
C25 C26 F26 123.4(13) . . ?
C25 C26 C27 117.5(8) . . ?
F26 C26 C27 119.1(13) . . ?
F27 C27 C26 120.5(9) . . ?
F27 C27 C28 119.0(13) . . ?
C26 C27 C28 120.5(11) . . ?
F28 C28 C23 118.2(7) . . ?
F28 C28 C27 117.1(10) . . ?
C23 C28 C27 124.6(11) . . ?
C30 C29 C34 111.6(8) . . ?
C30 C29 B1 128.8(8) . . ?
C34 C29 B1 119.6(7) . . ?
F30 C30 C31 115.9(8) . . ?
F30 C30 C29 119.7(8) . . ?
C31 C30 C29 124.5(9) . . ?
C32 C31 F31 120.6(10) . . ?
C32 C31 C30 120.0(9) . . ?
F31 C31 C30 119.1(10) . . ?
C31 C32 F32 120.8(10) . . ?
C31 C32 C33 117.8(9) . . ?
F32 C32 C33 121.3(11) . . ?
C34 C33 C32 121.5(10) . . ?
C34 C33 F33 120.1(9) . . ?
C32 C33 F33 118.2(9) . . ?
C33 C34 F34 117.1(8) . . ?
C33 C34 C29 124.2(9) . . ?
F34 C34 C29 118.2(7) . . ?
C42 C41 P2 114.4(5) . . ?
C42 C41 Si2 131.9(6) . . ?
P2 C41 Si2 113.6(4) . . ?
C41 C42 B2 132.3(6) . . ?
C41 C42 H42A 113.9 . . ?
B2 C42 H42A 113.9 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 121.8(8) . . ?
C50 C45 P2 120.9(7) . . ?
C46 C45 P2 117.2(7) . . ?
C47 C46 C45 119.5(10) . . ?
C47 C46 H46A 120.2 . . ?
C45 C46 H46A 120.2 . . ?
C46 C47 C48 118.3(11) . . ?
C46 C47 H47A 120.9 . . ?
C48 C47 H47A 120.9 . . ?
C49 C48 C47 121.6(9) . . ?
C49 C48 H48A 119.2 . . ?
C47 C48 H48A 119.2 . . ?
C48 C49 C50 120.8(10) . . ?
C48 C49 H49A 119.6 . . ?
C50 C49 H49A 119.6 . . ?
C45 C50 C49 118.0(10) . . ?
C45 C50 H50A 121.0 . . ?
C49 C50 H50A 121.0 . . ?
C52 C51 C56 120.0(10) . . ?
C52 C51 P2 119.7(8) . . ?
C56 C51 P2 120.3(7) . . ?
C51 C52 C53 119.0(10) . . ?
C51 C52 H52A 120.5 . . ?
C53 C52 H52A 120.5 . . ?
C54 C53 C52 119.1(10) . . ?
C54 C53 H53A 120.5 . . ?
C52 C53 H53A 120.5 . . ?
C55 C54 C53 122.2(11) . . ?
C55 C54 H54A 118.9 . . ?
C53 C54 H54A 118.9 . . ?
C54 C55 C56 118.8(11) . . ?
C54 C55 H55A 120.6 . . ?
C56 C55 H55A 120.6 . . ?
C55 C56 C51 120.9(10) . . ?
C55 C56 H56A 119.5 . . ?
C51 C56 H56A 119.5 . . ?
C58 C57 C62 112.6(7) . . ?
C58 C57 B2 131.9(8) . . ?
C62 C57 B2 115.5(6) . . ?
C59 C58 C57 127.1(8) . . ?
C59 C58 F58 112.8(6) . . ?
C57 C58 F58 120.1(7) . . ?
F59 C59 C58 121.8(8) . . ?
F59 C59 C60 120.2(7) . . ?
C58 C59 C60 118.0(7) . . ?
F60 C60 C59 120.3(7) . . ?
F60 C60 C61 121.1(8) . . ?
C59 C60 C61 118.6(7) . . ?
C62 C61 F61 120.2(7) . . ?
C62 C61 C60 120.8(8) . . ?
F61 C61 C60 119.0(7) . . ?
F62 C62 C61 117.8(7) . . ?
F62 C62 C57 119.3(7) . . ?
C61 C62 C57 122.8(7) . . ?
C68 C63 C64 116.7(7) . . ?
C68 C63 B2 126.4(6) . . ?
C64 C63 B2 116.8(6) . . ?
F64 C64 C63 122.0(7) . . ?
F64 C64 C65 115.9(6) . . ?
C63 C64 C65 122.1(7) . . ?
C66 C65 F65 124.7(7) . . ?
C66 C65 C64 117.2(6) . . ?
F65 C65 C64 118.1(7) . . ?
C65 C66 C67 125.6(7) . . ?
C65 C66 F66 118.0(6) . . ?
C67 C66 F66 116.3(7) . . ?
F67 C67 C66 123.7(7) . . ?
F67 C67 C68 120.8(6) . . ?
C66 C67 C68 115.4(7) . . ?
F68 C68 C63 123.7(7) . . ?
F68 C68 C67 113.2(7) . . ?
C63 C68 C67 123.0(6) . . ?
C74 C69 C70 113.6(7) . . ?
C74 C69 B2 127.7(7) . . ?
C70 C69 B2 118.6(7) . . ?
F70 C70 C71 118.1(8) . . ?
F70 C70 C69 120.1(7) . . ?
C71 C70 C69 121.8(8) . . ?
C72 C71 F71 119.1(8) . . ?
C72 C71 C70 122.1(9) . . ?
F71 C71 C70 118.8(9) . . ?
C71 C72 F72 122.6(9) . . ?
C71 C72 C73 118.8(8) . . ?
F72 C72 C73 118.5(9) . . ?
F73 C73 C72 120.9(7) . . ?
F73 C73 C74 120.3(8) . . ?
C72 C73 C74 118.8(8) . . ?
C69 C74 F74 120.9(7) . . ?
C69 C74 C73 124.8(8) . . ?
F74 C74 C73 114.2(7) . . ?
C87 C81 C82 99(3) . . ?
C87 C81 C86 141(3) . . ?
C82 C81 C86 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 C87 35.1(17) . . ?
C83 C82 C87 155.1(17) . . ?
C81 C82 H82A 120.0 . . ?
C83 C82 H82A 120.0 . . ?
C87 C82 H82A 84.9 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83A 120.0 . . ?
C82 C83 H83A 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C85 C84 H84A 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86A 120.0 . . ?
C81 C86 H86A 120.0 . . ?
C81 C87 C82 46(3) . . ?
C81 C87 H87A 109.6 . . ?
C82 C87 H87A 155.9 . . ?
C81 C87 H87B 109.5 . . ?
C82 C87 H87B 83.6 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.3 . . ?
C82 C87 H87C 83.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82A C81A C86A 120.0 . . ?
C82A C81A C87A 129.1(16) . . ?
C86A C81A C87A 110.9(16) . . ?
C83A C82A C81A 120.0 . . ?
C83A C82A H82B 120.0 . . ?
C81A C82A H82B 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C82A C83A H83B 120.0 . . ?
C84A C83A H83B 120.0 . . ?
C83A C84A C85A 120.0 . . ?
C83A C84A H84B 120.0 . . ?
C85A C84A H84B 120.0 . . ?
C86A C85A C84A 120.0 . . ?
C86A C85A H85B 120.0 . . ?
C84A C85A H85B 120.0 . . ?
C85A C86A C81A 120.0 . . ?
C85A C86A H86B 120.0 . . ?
C81A C86A H86B 120.0 . . ?
C81A C87A H87D 109.4 . . ?
C81A C87A H87E 109.5 . . ?
H87D C87A H87E 109.5 . . ?
C81A C87A H87F 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?

_refine_diff_density_max         0.869
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_hyt-170503
_database_code_depnum_ccdc_archive 'CCDC 1865514'
_audit_update_record             
;
2018-12-04 deposited with the CCDC.
2019-01-15 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         ?
_chemical_formula_sum            'C34 H17 B F15 P Si'
_chemical_formula_weight         780.34

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   9.9289(5)
_cell_length_b                   12.0268(6)
_cell_length_c                   14.7530(7)
_cell_angle_alpha                76.372(4)
_cell_angle_beta                 79.509(4)
_cell_angle_gamma                69.177(5)
_cell_volume                     1590.87(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4676
_cell_measurement_theta_min      3.5270
_cell_measurement_theta_max      29.0120

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_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  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_reflns_number            12279
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6587
_reflns_number_gt                5649
_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       
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_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)+(0.0274P)²+0.7519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'constrained and isotropic'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6587
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_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
P1 P 0.51066(5) 0.80846(4) 0.34139(3) 0.01851(10) Uani 1 1 d . . . . .
Si1 Si 0.74096(5) 0.59340(5) 0.22342(3) 0.02180(12) Uani 1 1 d . . . . .
B1 B 0.3195(2) 0.83943(19) 0.29163(14) 0.0215(4) Uani 1 1 d . . . . .
F1 F 0.29331(12) 1.08103(10) 0.32762(8) 0.0336(3) Uani 1 1 d . . . . .
F2 F 0.16837(14) 1.29500(11) 0.22035(9) 0.0459(3) Uani 1 1 d . . . . .
F3 F 0.06501(14) 1.30488(12) 0.05974(9) 0.0520(4) Uani 1 1 d . . . . .
F4 F 0.07971(16) 1.09636(14) 0.00962(9) 0.0562(4) Uani 1 1 d . . . . .
F5 F 0.19806(15) 0.88204(12) 0.11769(8) 0.0436(3) Uani 1 1 d . . . . .
F6 F 0.17102(13) 0.67189(11) 0.28227(8) 0.0356(3) Uani 1 1 d . . . . .
F7 F -0.02715(14) 0.60773(12) 0.41210(9) 0.0450(3) Uani 1 1 d . . . . .
F8 F -0.10786(13) 0.69701(12) 0.57339(8) 0.0416(3) Uani 1 1 d . . . . .
F9 F 0.01735(12) 0.85191(11) 0.60435(8) 0.0365(3) Uani 1 1 d . . . . .
F10 F 0.20656(12) 0.92425(10) 0.47302(8) 0.0316(3) Uani 1 1 d . . . . .
F11 F 0.78768(14) 0.33788(10) 0.17256(8) 0.0385(3) Uani 1 1 d . . . . .
F12 F 0.75159(16) 0.28818(11) 0.01348(9) 0.0497(4) Uani 1 1 d . . . . .
F13 F 0.64237(16) 0.46974(13) -0.12913(8) 0.0486(3) Uani 1 1 d . . . . .
F14 F 0.56862(13) 0.70410(12) -0.11081(8) 0.0406(3) Uani 1 1 d . . . . .
F15 F 0.61856(13) 0.75663(10) 0.04420(8) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.42903(19) 0.73320(17) 0.23709(12) 0.0231(4) Uani 1 1 d . . . . .
H1A H 0.4038 0.7008 0.1923 0.028 Uiso 1 1 calc R U . . .
C2 C 0.56214(19) 0.69857(16) 0.26599(12) 0.0205(4) Uani 1 1 d . . . . .
C3 C 0.8770(2) 0.6727(2) 0.18436(15) 0.0343(5) Uani 1 1 d . . . . .
H3A H 0.8913 0.7023 0.2371 0.051 Uiso 1 1 calc R U . . .
H3B H 0.8425 0.7412 0.1335 0.051 Uiso 1 1 calc R U . . .
H3C H 0.9691 0.6164 0.1618 0.051 Uiso 1 1 calc R U . . .
C4 C 0.8089(2) 0.45806(18) 0.31482(13) 0.0322(4) Uani 1 1 d . . . . .
H4A H 0.8265 0.4831 0.3689 0.048 Uiso 1 1 calc R U . . .
H4B H 0.8995 0.4030 0.2893 0.048 Uiso 1 1 calc R U . . .
H4C H 0.7366 0.4165 0.3345 0.048 Uiso 1 1 calc R U . . .
C5 C 0.61880(18) 0.90757(16) 0.30037(13) 0.0219(4) Uani 1 1 d . . . . .
C6 C 0.71708(19) 0.91433(17) 0.35404(14) 0.0276(4) Uani 1 1 d . . . . .
H6A H 0.7233 0.8709 0.4167 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8058(2) 0.98460(19) 0.31564(17) 0.0376(5) Uani 1 1 d . . . . .
H7A H 0.8720 0.9895 0.3523 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7978(2) 1.04719(19) 0.22438(17) 0.0407(5) Uani 1 1 d . . . . .
H8A H 0.8590 1.0947 0.1984 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7011(2) 1.04109(19) 0.17045(16) 0.0391(5) Uani 1 1 d . . . . .
H9A H 0.6959 1.0845 0.1077 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6119(2) 0.97162(18) 0.20804(14) 0.0305(4) Uani 1 1 d . . . . .
H10A H 0.5456 0.9675 0.1709 0.037 Uiso 1 1 calc R U . . .
C11 C 0.53421(19) 0.74448(16) 0.46354(12) 0.0211(4) Uani 1 1 d . . . . .
C12 C 0.5032(2) 0.81926(18) 0.52926(13) 0.0267(4) Uani 1 1 d . . . . .
H12A H 0.4732 0.9047 0.5095 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5161(2) 0.7691(2) 0.62328(14) 0.0340(5) Uani 1 1 d . . . . .
H13A H 0.4955 0.8202 0.6678 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5587(2) 0.6451(2) 0.65238(14) 0.0388(5) Uani 1 1 d . . . . .
H14A H 0.5684 0.6110 0.7168 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5872(2) 0.5704(2) 0.58823(15) 0.0377(5) Uani 1 1 d . . . . .
H15A H 0.6152 0.4852 0.6088 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5750(2) 0.61956(17) 0.49370(13) 0.0293(4) Uani 1 1 d . . . . .
H16A H 0.5946 0.5679 0.4497 0.035 Uiso 1 1 calc R U . . .
C17 C 0.25156(18) 0.97118(17) 0.22775(12) 0.0236(4) Uani 1 1 d . . . . .
C18 C 0.24025(19) 1.08026(18) 0.24980(13) 0.0268(4) Uani 1 1 d . . . . .
C19 C 0.1774(2) 1.19169(18) 0.19551(15) 0.0331(5) Uani 1 1 d . . . . .
C20 C 0.1244(2) 1.19676(19) 0.11377(14) 0.0361(5) Uani 1 1 d . . . . .
C21 C 0.1329(2) 1.0917(2) 0.08835(14) 0.0357(5) Uani 1 1 d . . . . .
C22 C 0.1949(2) 0.98238(19) 0.14538(14) 0.0303(4) Uani 1 1 d . . . . .
C23 C 0.20097(18) 0.79972(16) 0.37164(12) 0.0223(4) Uani 1 1 d . . . . .
C24 C 0.1356(2) 0.71969(17) 0.36114(13) 0.0253(4) Uani 1 1 d . . . . .
C25 C 0.0334(2) 0.68451(18) 0.42729(14) 0.0293(4) Uani 1 1 d . . . . .
C26 C -0.0085(2) 0.72959(19) 0.50919(13) 0.0299(4) Uani 1 1 d . . . . .
C27 C 0.05352(19) 0.80921(18) 0.52351(13) 0.0265(4) Uani 1 1 d . . . . .
C28 C 0.15341(19) 0.84337(16) 0.45552(13) 0.0235(4) Uani 1 1 d . . . . .
C29 C 0.70522(19) 0.55029(16) 0.11601(12) 0.0225(4) Uani 1 1 d . . . . .
C30 C 0.7362(2) 0.43227(17) 0.10351(13) 0.0274(4) Uani 1 1 d . . . . .
C31 C 0.7180(2) 0.40396(18) 0.02205(14) 0.0321(4) Uani 1 1 d . . . . .
C32 C 0.6634(2) 0.4955(2) -0.05026(13) 0.0319(5) Uani 1 1 d . . . . .
C33 C 0.6272(2) 0.61426(19) -0.04109(13) 0.0289(4) Uani 1 1 d . . . . .
C34 C 0.65044(19) 0.63877(17) 0.04016(13) 0.0245(4) 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
P1 C2 1.8030(17) . ?
P1 C11 1.8073(17) . ?
P1 C5 1.8093(18) . ?
P1 B1 2.038(2) . ?
P1 C1 2.3400(17) . ?
Si1 C3 1.854(2) . ?
Si1 C4 1.854(2) . ?
Si1 C2 1.8757(18) . ?
Si1 C29 1.9049(18) . ?
B1 C17 1.619(3) . ?
B1 C23 1.623(3) . ?
B1 C1 1.625(3) . ?
F1 C18 1.351(2) . ?
F2 C19 1.345(2) . ?
F3 C20 1.346(2) . ?
F4 C21 1.343(2) . ?
F5 C22 1.351(2) . ?
F6 C24 1.353(2) . ?
F7 C25 1.343(2) . ?
F8 C26 1.336(2) . ?
F9 C27 1.348(2) . ?
F10 C28 1.351(2) . ?
F11 C30 1.349(2) . ?
F12 C31 1.343(2) . ?
F13 C32 1.341(2) . ?
F14 C33 1.346(2) . ?
F15 C34 1.352(2) . ?
C1 C2 1.354(2) . ?
C1 H1A 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.398(2) . ?
C5 C10 1.399(3) . ?
C6 C7 1.390(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C16 1.392(3) . ?
C11 C12 1.396(2) . ?
C12 C13 1.386(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(3) . ?
C17 C22 1.389(3) . ?
C18 C19 1.381(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.371(3) . ?
C21 C22 1.381(3) . ?
C23 C24 1.387(2) . ?
C23 C28 1.395(2) . ?
C24 C25 1.383(3) . ?
C25 C26 1.376(3) . ?
C26 C27 1.379(3) . ?
C27 C28 1.375(3) . ?
C29 C34 1.389(3) . ?
C29 C30 1.391(3) . ?
C30 C31 1.382(3) . ?
C31 C32 1.370(3) . ?
C32 C33 1.377(3) . ?
C33 C34 1.376(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 P1 C11 114.61(8) . . ?
C2 P1 C5 108.57(8) . . ?
C11 P1 C5 107.97(8) . . ?
C2 P1 B1 78.06(8) . . ?
C11 P1 B1 120.43(8) . . ?
C5 P1 B1 122.94(8) . . ?
C2 P1 C1 35.21(7) . . ?
C11 P1 C1 127.19(7) . . ?
C5 P1 C1 121.65(7) . . ?
B1 P1 C1 42.88(7) . . ?
C3 Si1 C4 110.17(10) . . ?
C3 Si1 C2 110.86(9) . . ?
C4 Si1 C2 111.54(8) . . ?
C3 Si1 C29 107.59(9) . . ?
C4 Si1 C29 111.42(9) . . ?
C2 Si1 C29 105.10(8) . . ?
C17 B1 C23 112.82(15) . . ?
C17 B1 C1 116.78(15) . . ?
C23 B1 C1 115.32(15) . . ?
C17 B1 P1 116.33(12) . . ?
C23 B1 P1 112.97(12) . . ?
C1 B1 P1 78.52(10) . . ?
C2 C1 B1 108.73(15) . . ?
C2 C1 P1 50.18(9) . . ?
B1 C1 P1 58.60(9) . . ?
C2 C1 H1A 125.6 . . ?
B1 C1 H1A 125.6 . . ?
P1 C1 H1A 175.3 . . ?
C1 C2 P1 94.62(12) . . ?
C1 C2 Si1 131.12(13) . . ?
P1 C2 Si1 133.38(10) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 119.16(17) . . ?
C6 C5 P1 122.75(14) . . ?
C10 C5 P1 117.85(14) . . ?
C7 C6 C5 119.99(19) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C9 120.39(19) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C5 120.33(19) . . ?
C9 C10 H10A 119.8 . . ?
C5 C10 H10A 119.8 . . ?
C16 C11 C12 119.37(17) . . ?
C16 C11 P1 119.81(13) . . ?
C12 C11 P1 120.70(14) . . ?
C13 C12 C11 120.11(18) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C14 C13 C12 120.13(19) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 120.23(19) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C11 119.92(18) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C18 C17 C22 114.44(17) . . ?
C18 C17 B1 124.74(16) . . ?
C22 C17 B1 120.79(16) . . ?
F1 C18 C19 116.54(17) . . ?
F1 C18 C17 119.95(17) . . ?
C19 C18 C17 123.51(18) . . ?
F2 C19 C20 119.55(18) . . ?
F2 C19 C18 121.16(19) . . ?
C20 C19 C18 119.28(19) . . ?
F3 C20 C21 120.58(19) . . ?
F3 C20 C19 119.7(2) . . ?
C21 C20 C19 119.76(19) . . ?
F4 C21 C20 119.94(19) . . ?
F4 C21 C22 121.1(2) . . ?
C20 C21 C22 119.00(19) . . ?
F5 C22 C21 116.42(17) . . ?
F5 C22 C17 119.59(17) . . ?
C21 C22 C17 123.99(19) . . ?
C24 C23 C28 113.87(16) . . ?
C24 C23 B1 122.13(16) . . ?
C28 C23 B1 123.99(15) . . ?
F6 C24 C25 116.46(16) . . ?
F6 C24 C23 119.72(16) . . ?
C25 C24 C23 123.82(17) . . ?
F7 C25 C26 119.43(17) . . ?
F7 C25 C24 120.76(17) . . ?
C26 C25 C24 119.81(17) . . ?
F8 C26 C25 120.42(18) . . ?
F8 C26 C27 120.75(18) . . ?
C25 C26 C27 118.83(17) . . ?
F9 C27 C28 120.39(17) . . ?
F9 C27 C26 119.92(17) . . ?
C28 C27 C26 119.69(17) . . ?
F10 C28 C27 116.52(16) . . ?
F10 C28 C23 119.51(16) . . ?
C27 C28 C23 123.97(17) . . ?
C34 C29 C30 114.36(16) . . ?
C34 C29 Si1 120.66(13) . . ?
C30 C29 Si1 124.92(14) . . ?
F11 C30 C31 116.27(17) . . ?
F11 C30 C29 120.31(16) . . ?
C31 C30 C29 123.42(18) . . ?
F12 C31 C32 119.82(17) . . ?
F12 C31 C30 120.81(19) . . ?
C32 C31 C30 119.37(18) . . ?
F13 C32 C31 120.19(18) . . ?
F13 C32 C33 119.92(19) . . ?
C31 C32 C33 119.88(17) . . ?
F14 C33 C34 121.14(18) . . ?
F14 C33 C32 119.83(17) . . ?
C34 C33 C32 119.03(18) . . ?
F15 C34 C33 116.76(17) . . ?
F15 C34 C29 119.33(16) . . ?
C33 C34 C29 123.90(17) . . ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_hyt-180731
_database_code_depnum_ccdc_archive 'CCDC 1865515'
_audit_update_record             
;
2018-12-04 deposited with the CCDC.
2019-01-15 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         ?
_chemical_formula_sum            'C36 H21 B F15 P Si'
_chemical_formula_weight         808.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   11.5534(4)
_cell_length_b                   11.9538(5)
_cell_length_c                   13.8924(3)
_cell_angle_alpha                88.901(2)
_cell_angle_beta                 73.743(3)
_cell_angle_gamma                69.443(4)
_cell_volume                     1717.94(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9618
_cell_measurement_theta_min      3.9410
_cell_measurement_theta_max      73.9830

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.050
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_T_max  0.6846
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_reflns_number            17258
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.965
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6299
_reflns_number_gt                5694
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refinement of F² against ALL reflections.  The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement.  R-factors based on F² are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1383P)²+1.1002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'constrained and isotropic'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6299
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1837
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_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
P1 P 0.10496(6) 0.82554(5) 0.26236(4) 0.02030(19) Uani 1 1 d . . . . .
Si1 Si -0.02377(6) 0.73810(6) 0.10112(5) 0.0236(2) Uani 1 1 d . . . . .
B1 B 0.2692(3) 0.8358(3) 0.16692(19) 0.0226(6) Uani 1 1 d . . . . .
F1 F -0.13299(16) 1.00541(14) 0.08474(11) 0.0353(4) Uani 1 1 d . . . . .
F2 F -0.3564(2) 1.17605(17) 0.18642(14) 0.0513(5) Uani 1 1 d . . . . .
F3 F -0.52971(18) 1.1172(2) 0.33536(17) 0.0658(7) Uani 1 1 d . . . . .
F4 F -0.4796(2) 0.8836(3) 0.37626(17) 0.0691(7) Uani 1 1 d . . . . .
F5 F -0.26107(19) 0.71261(18) 0.27234(13) 0.0461(5) Uani 1 1 d . . . . .
F6 F 0.34968(14) 0.76671(14) 0.34953(11) 0.0287(3) Uani 1 1 d . . . . .
F7 F 0.55929(16) 0.58162(15) 0.35982(12) 0.0373(4) Uani 1 1 d . . . . .
F8 F 0.72586(17) 0.44357(16) 0.19096(15) 0.0460(5) Uani 1 1 d . . . . .
F9 F 0.67973(17) 0.49005(15) 0.00972(13) 0.0421(4) Uani 1 1 d . . . . .
F10 F 0.46810(15) 0.67076(15) -0.00189(11) 0.0334(4) Uani 1 1 d . . . . .
F11 F 0.20367(15) 1.00638(14) 0.34567(10) 0.0287(3) Uani 1 1 d . . . . .
F12 F 0.20608(16) 1.22752(14) 0.33838(12) 0.0356(4) Uani 1 1 d . . . . .
F13 F 0.28842(18) 1.31298(15) 0.15807(14) 0.0412(4) Uani 1 1 d . . . . .
F14 F 0.36967(17) 1.16880(16) -0.01579(12) 0.0362(4) Uani 1 1 d . . . . .
F15 F 0.36915(15) 0.94447(14) -0.00939(10) 0.0288(3) Uani 1 1 d . . . . .
C1 C 0.2017(2) 0.8048(2) 0.08761(18) 0.0236(5) Uani 1 1 d . . . . .
H1A H 0.2308 0.8034 0.0164 0.028 Uiso 1 1 calc R U . . .
C2 C 0.0963(2) 0.7816(2) 0.14169(17) 0.0224(5) Uani 1 1 d . . . . .
C3 C 0.0009(3) 0.7522(3) -0.03580(19) 0.0316(6) Uani 1 1 d . . . . .
H3A H 0.0868 0.6965 -0.0733 0.047 Uiso 1 1 calc R U . . .
H3B H -0.0061 0.8345 -0.0502 0.047 Uiso 1 1 calc R U . . .
H3C H -0.0651 0.7330 -0.0562 0.047 Uiso 1 1 calc R U . . .
C4 C -0.0112(3) 0.5820(3) 0.1302(2) 0.0352(6) Uani 1 1 d . . . . .
H4A H 0.0748 0.5258 0.0932 0.053 Uiso 1 1 calc R U . . .
H4B H -0.0772 0.5625 0.1101 0.053 Uiso 1 1 calc R U . . .
H4C H -0.0246 0.5757 0.2027 0.053 Uiso 1 1 calc R U . . .
C5 C -0.0338(2) 0.9597(2) 0.31693(18) 0.0234(5) Uani 1 1 d . . . . .
C6 C -0.1372(2) 0.9618(2) 0.39978(18) 0.0254(5) Uani 1 1 d . . . . .
H6A H -0.1342 0.8913 0.4333 0.031 Uiso 1 1 calc R U . . .
C7 C -0.2442(2) 1.0669(2) 0.43300(18) 0.0279(6) Uani 1 1 d . . . . .
H7A H -0.3132 1.0672 0.4897 0.033 Uiso 1 1 calc R U . . .
C8 C -0.2528(3) 1.1716(2) 0.38539(19) 0.0273(5) Uani 1 1 d . . . . .
C9 C -0.1493(3) 1.1682(2) 0.30179(19) 0.0267(5) Uani 1 1 d . . . . .
H9A H -0.1528 1.2385 0.2677 0.032 Uiso 1 1 calc R U . . .
C10 C -0.0429(2) 1.0648(2) 0.26838(18) 0.0253(5) Uani 1 1 d . . . . .
H10A H 0.0257 1.0646 0.2114 0.030 Uiso 1 1 calc R U . . .
C11 C -0.3704(3) 1.2849(3) 0.4203(2) 0.0359(6) Uani 1 1 d . . . . .
H11A H -0.4398 1.2665 0.4688 0.054 Uiso 1 1 calc R U . . .
H11B H -0.3993 1.3178 0.3623 0.054 Uiso 1 1 calc R U . . .
H11C H -0.3484 1.3438 0.4524 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1145(2) 0.7119(2) 0.34989(18) 0.0224(5) Uani 1 1 d . . . . .
C13 C 0.1703(3) 0.5922(2) 0.3094(2) 0.0281(6) Uani 1 1 d . . . . .
H13A H 0.1921 0.5739 0.2389 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1938(3) 0.5002(3) 0.3719(2) 0.0350(6) Uani 1 1 d . . . . .
H14A H 0.2332 0.4194 0.3433 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1609(3) 0.5237(3) 0.4758(2) 0.0314(6) Uani 1 1 d . . . . .
C16 C 0.1070(3) 0.6433(3) 0.51506(19) 0.0299(6) Uani 1 1 d . . . . .
H16A H 0.0846 0.6613 0.5857 0.036 Uiso 1 1 calc R U . . .
C17 C 0.0854(2) 0.7365(2) 0.45361(18) 0.0256(5) Uani 1 1 d . . . . .
H17A H 0.0506 0.8172 0.4820 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1835(3) 0.4233(3) 0.5437(3) 0.0435(7) Uani 1 1 d . . . . .
H18A H 0.2619 0.3559 0.5089 0.065 Uiso 1 1 calc R U . . .
H18B H 0.1094 0.3971 0.5610 0.065 Uiso 1 1 calc R U . . .
H18C H 0.1940 0.4518 0.6053 0.065 Uiso 1 1 calc R U . . .
C19 C -0.1874(2) 0.8520(3) 0.17336(18) 0.0267(5) Uani 1 1 d . . . . .
C20 C -0.2184(3) 0.9721(3) 0.15590(19) 0.0309(6) Uani 1 1 d . . . . .
C21 C -0.3319(3) 1.0616(3) 0.2073(2) 0.0379(7) Uani 1 1 d . . . . .
C22 C -0.4204(3) 1.0308(3) 0.2822(2) 0.0439(8) Uani 1 1 d . . . . .
C23 C -0.3951(3) 0.9138(4) 0.3023(2) 0.0461(9) Uani 1 1 d . . . . .
C24 C -0.2807(3) 0.8264(3) 0.2486(2) 0.0338(6) Uani 1 1 d . . . . .
C25 C 0.3966(2) 0.7260(2) 0.17389(18) 0.0241(5) Uani 1 1 d . . . . .
C26 C 0.4278(2) 0.6987(2) 0.26391(19) 0.0251(5) Uani 1 1 d . . . . .
C27 C 0.5348(3) 0.6047(2) 0.2710(2) 0.0291(6) Uani 1 1 d . . . . .
C28 C 0.6199(3) 0.5340(3) 0.1848(2) 0.0338(6) Uani 1 1 d . . . . .
C29 C 0.5956(3) 0.5580(2) 0.0935(2) 0.0305(6) Uani 1 1 d . . . . .
C30 C 0.4859(3) 0.6514(2) 0.08978(19) 0.0276(5) Uani 1 1 d . . . . .
C31 C 0.2837(2) 0.9656(2) 0.16769(18) 0.0229(5) Uani 1 1 d . . . . .
C32 C 0.2475(2) 1.0421(2) 0.25390(18) 0.0239(5) Uani 1 1 d . . . . .
C33 C 0.2474(3) 1.1568(2) 0.2524(2) 0.0283(6) Uani 1 1 d . . . . .
C34 C 0.2893(3) 1.2007(2) 0.1609(2) 0.0302(6) Uani 1 1 d . . . . .
C35 C 0.3298(2) 1.1275(2) 0.07361(19) 0.0274(5) Uani 1 1 d . . . . .
C36 C 0.3270(2) 1.0130(2) 0.07893(18) 0.0239(5) 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
P1 C12 1.801(2) . ?
P1 C2 1.805(2) . ?
P1 C5 1.810(3) . ?
P1 B1 2.030(3) . ?
P1 C1 2.348(2) . ?
Si1 C3 1.856(3) . ?
Si1 C2 1.863(3) . ?
Si1 C4 1.866(3) . ?
Si1 C19 1.902(3) . ?
B1 C25 1.618(4) . ?
B1 C31 1.618(4) . ?
B1 C1 1.631(4) . ?
F1 C20 1.351(3) . ?
F2 C21 1.340(4) . ?
F3 C22 1.341(4) . ?
F4 C23 1.345(4) . ?
F5 C24 1.348(4) . ?
F6 C26 1.346(3) . ?
F7 C27 1.344(3) . ?
F8 C28 1.342(3) . ?
F9 C29 1.345(3) . ?
F10 C30 1.349(3) . ?
F11 C32 1.355(3) . ?
F12 C33 1.343(3) . ?
F13 C34 1.338(3) . ?
F14 C35 1.347(3) . ?
F15 C36 1.355(3) . ?
C1 C2 1.356(4) . ?
C1 H1A 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.399(4) . ?
C5 C6 1.401(3) . ?
C6 C7 1.390(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.390(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.404(4) . ?
C8 C11 1.509(4) . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.397(3) . ?
C12 C13 1.399(4) . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.392(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(4) . ?
C15 C18 1.507(4) . ?
C16 C17 1.386(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.386(4) . ?
C19 C24 1.392(4) . ?
C20 C21 1.376(4) . ?
C21 C22 1.384(5) . ?
C22 C23 1.366(5) . ?
C23 C24 1.380(5) . ?
C25 C30 1.394(3) . ?
C25 C26 1.398(4) . ?
C26 C27 1.375(4) . ?
C27 C28 1.382(4) . ?
C28 C29 1.378(4) . ?
C29 C30 1.378(4) . ?
C31 C36 1.385(3) . ?
C31 C32 1.393(3) . ?
C32 C33 1.370(4) . ?
C33 C34 1.391(4) . ?
C34 C35 1.375(4) . ?
C35 C36 1.380(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 P1 C2 114.79(11) . . ?
C12 P1 C5 109.94(11) . . ?
C2 P1 C5 108.57(11) . . ?
C12 P1 B1 119.97(11) . . ?
C2 P1 B1 77.86(11) . . ?
C5 P1 B1 121.00(12) . . ?
C12 P1 C1 129.19(10) . . ?
C2 P1 C1 35.14(10) . . ?
C5 P1 C1 118.24(10) . . ?
B1 P1 C1 42.97(10) . . ?
C3 Si1 C2 109.71(12) . . ?
C3 Si1 C4 110.21(13) . . ?
C2 Si1 C4 111.26(12) . . ?
C3 Si1 C19 109.06(12) . . ?
C2 Si1 C19 104.96(11) . . ?
C4 Si1 C19 111.50(13) . . ?
C25 B1 C31 113.7(2) . . ?
C25 B1 C1 113.5(2) . . ?
C31 B1 C1 118.3(2) . . ?
C25 B1 P1 112.03(17) . . ?
C31 B1 P1 115.98(17) . . ?
C1 B1 P1 78.95(14) . . ?
C2 C1 B1 107.6(2) . . ?
C2 C1 P1 50.01(13) . . ?
B1 C1 P1 58.07(12) . . ?
C2 C1 H1A 126.2 . . ?
B1 C1 H1A 126.2 . . ?
P1 C1 H1A 172.9 . . ?
C1 C2 P1 94.85(17) . . ?
C1 C2 Si1 131.16(19) . . ?
P1 C2 Si1 133.60(14) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.3(2) . . ?
C10 C5 P1 117.82(18) . . ?
C6 C5 P1 123.7(2) . . ?
C7 C6 C5 120.1(2) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C9 117.7(2) . . ?
C7 C8 C11 121.5(2) . . ?
C9 C8 C11 120.7(2) . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C5 121.1(2) . . ?
C9 C10 H10A 119.4 . . ?
C5 C10 H10A 119.4 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.8(2) . . ?
C17 C12 P1 123.4(2) . . ?
C13 C12 P1 117.18(18) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C16 117.8(2) . . ?
C14 C15 C18 121.2(3) . . ?
C16 C15 C18 120.9(3) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C12 120.1(2) . . ?
C16 C17 H17A 120.0 . . ?
C12 C17 H17A 120.0 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 115.0(3) . . ?
C20 C19 Si1 119.86(19) . . ?
C24 C19 Si1 125.1(2) . . ?
F1 C20 C21 116.9(3) . . ?
F1 C20 C19 119.1(2) . . ?
C21 C20 C19 124.1(3) . . ?
F2 C21 C20 121.2(3) . . ?
F2 C21 C22 120.4(3) . . ?
C20 C21 C22 118.3(3) . . ?
F3 C22 C23 120.6(3) . . ?
F3 C22 C21 119.4(3) . . ?
C23 C22 C21 120.1(3) . . ?
F4 C23 C22 120.4(3) . . ?
F4 C23 C24 119.7(4) . . ?
C22 C23 C24 119.9(3) . . ?
F5 C24 C23 117.1(3) . . ?
F5 C24 C19 120.2(3) . . ?
C23 C24 C19 122.7(3) . . ?
C30 C25 C26 114.3(2) . . ?
C30 C25 B1 122.5(2) . . ?
C26 C25 B1 123.2(2) . . ?
F6 C26 C27 117.0(2) . . ?
F6 C26 C25 119.3(2) . . ?
C27 C26 C25 123.7(2) . . ?
F7 C27 C26 121.2(2) . . ?
F7 C27 C28 119.5(2) . . ?
C26 C27 C28 119.3(3) . . ?
F8 C28 C29 120.8(3) . . ?
F8 C28 C27 119.6(3) . . ?
C29 C28 C27 119.6(3) . . ?
F9 C29 C28 119.4(2) . . ?
F9 C29 C30 121.3(3) . . ?
C28 C29 C30 119.4(2) . . ?
F10 C30 C29 116.5(2) . . ?
F10 C30 C25 119.8(2) . . ?
C29 C30 C25 123.7(2) . . ?
C36 C31 C32 114.1(2) . . ?
C36 C31 B1 121.2(2) . . ?
C32 C31 B1 124.6(2) . . ?
F11 C32 C33 116.2(2) . . ?
F11 C32 C31 119.9(2) . . ?
C33 C32 C31 123.8(2) . . ?
F12 C33 C32 120.6(2) . . ?
F12 C33 C34 119.7(2) . . ?
C32 C33 C34 119.6(2) . . ?
F13 C34 C35 120.8(2) . . ?
F13 C34 C33 120.3(3) . . ?
C35 C34 C33 118.9(2) . . ?
F14 C35 C34 119.7(2) . . ?
F14 C35 C36 120.9(2) . . ?
C34 C35 C36 119.4(2) . . ?
F15 C36 C35 116.7(2) . . ?
F15 C36 C31 119.1(2) . . ?
C35 C36 C31 124.2(2) . . ?

_refine_diff_density_max         1.022
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_hyt-180733
_database_code_depnum_ccdc_archive 'CCDC 1865513'
_audit_update_record             
;
2018-12-04 deposited with the CCDC.
2019-01-15 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         ?
_chemical_formula_sum            'C37.25 H22.25 B Cl3.75 F15 P Si'
_chemical_formula_weight         957.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   35.6477(3)
_cell_length_b                   36.9030(3)
_cell_length_c                   12.09680(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15913.4(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32057
_cell_measurement_theta_min      3.4360
_cell_measurement_theta_max      73.6820

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             7656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.135
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4918
_exptl_absorpt_correction_T_max  0.8199
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_reflns_number            39637
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.448
_diffrn_reflns_theta_max         73.929
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5815
_reflns_number_gt                5671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+20.7746P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'constrained and isotropic'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5815
_refine_ls_number_parameters     600
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_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
P1 P 0.04360(3) 0.02456(2) 0.45593(8) 0.0316(2) Uani 1 1 d . . . . .
Si1 Si -0.04078(3) 0.03304(3) 0.38083(9) 0.0355(3) Uani 1 1 d . . . . .
B1 B -0.00991(12) 0.12688(10) 0.3757(4) 0.0297(8) Uani 1 1 d . . . . .
F1 F 0.04454(7) 0.14860(6) 0.5386(2) 0.0405(5) Uani 1 1 d . . . . .
F2 F 0.09703(8) 0.19892(7) 0.5247(3) 0.0552(7) Uani 1 1 d . . . . .
F3 F 0.10653(7) 0.23809(7) 0.3355(3) 0.0604(9) Uani 1 1 d . . . . .
F4 F 0.05877(9) 0.22685(8) 0.1627(3) 0.0611(8) Uani 1 1 d . . . . .
F5 F 0.00480(7) 0.17867(7) 0.1753(2) 0.0482(6) Uani 1 1 d . . . . .
F6 F -0.02336(8) 0.09803(6) 0.6122(2) 0.0452(6) Uani 1 1 d . . . . .
F7 F -0.06790(14) 0.12873(9) 0.7598(3) 0.0824(13) Uani 1 1 d . . . . .
F8 F -0.10550(13) 0.19099(9) 0.7133(3) 0.0823(12) Uani 1 1 d . . . . .
F9 F -0.09747(8) 0.22225(6) 0.5109(3) 0.0500(7) Uani 1 1 d . . . . .
F10 F -0.05250(6) 0.19219(6) 0.3602(2) 0.0372(5) Uani 1 1 d . . . . .
F11 F -0.09576(6) 0.13224(6) 0.3209(2) 0.0401(5) Uani 1 1 d . . . . .
F12 F -0.12647(7) 0.11699(8) 0.1305(3) 0.0554(7) Uani 1 1 d . . . . .
F13 F -0.08434(10) 0.09349(9) -0.0430(3) 0.0650(9) Uani 1 1 d . . . . .
F14 F -0.00857(10) 0.08749(8) -0.0186(2) 0.0572(7) Uani 1 1 d . . . . .
F15 F 0.02375(7) 0.10273(7) 0.1739(2) 0.0429(6) Uani 1 1 d . . . . .
C1 C 0.00597(11) 0.05425(9) 0.4138(3) 0.0309(7) Uani 1 1 d . . . . .
C2 C 0.01423(11) 0.09023(9) 0.4097(3) 0.0310(7) Uani 1 1 d . . . . .
H2A H 0.0393 0.0954 0.4310 0.037 Uiso 1 1 calc R U . . .
C3 C -0.08257(13) 0.05618(10) 0.4418(4) 0.0428(10) Uani 1 1 d . . . . .
H3A H -0.1053 0.0483 0.4030 0.064 Uiso 1 1 calc R U . . .
H3B H -0.0798 0.0825 0.4342 0.064 Uiso 1 1 calc R U . . .
H3C H -0.0846 0.0499 0.5203 0.064 Uiso 1 1 calc R U . . .
C4 C -0.04687(19) 0.02208(13) 0.2318(4) 0.0572(15) Uani 1 1 d . . . . .
H4A H -0.0735 0.0179 0.2163 0.086 Uiso 1 1 calc R U . . .
H4B H -0.0325 0.0002 0.2139 0.086 Uiso 1 1 calc R U . . .
H4C H -0.0378 0.0424 0.1869 0.086 Uiso 1 1 calc R U . . .
C5 C 0.04766(12) 0.02308(10) 0.6053(3) 0.0347(8) Uani 1 1 d . . . . .
C6 C 0.04401(13) -0.00980(11) 0.6620(4) 0.0399(9) Uani 1 1 d . . . . .
H6A H 0.0394 -0.0315 0.6219 0.048 Uiso 1 1 calc R U . . .
C7 C 0.04707(13) -0.01102(13) 0.7759(4) 0.0419(9) Uani 1 1 d . . . . .
H7A H 0.0445 -0.0335 0.8132 0.050 Uiso 1 1 calc R U . . .
C8 C 0.05386(12) 0.02022(13) 0.8365(4) 0.0398(9) Uani 1 1 d . . . . .
C9 C 0.05707(13) 0.05297(12) 0.7800(4) 0.0422(9) Uani 1 1 d . . . . .
H9A H 0.0614 0.0746 0.8205 0.051 Uiso 1 1 calc R U . . .
C10 C 0.05407(14) 0.05457(11) 0.6654(4) 0.0427(10) Uani 1 1 d . . . . .
H10A H 0.0564 0.0772 0.6283 0.051 Uiso 1 1 calc R U . . .
C11 C 0.05731(14) 0.01870(17) 0.9607(4) 0.0510(12) Uani 1 1 d . . . . .
H11A H 0.0371 0.0037 0.9909 0.076 Uiso 1 1 calc R U . . .
H11B H 0.0555 0.0433 0.9910 0.076 Uiso 1 1 calc R U . . .
H11C H 0.0816 0.0082 0.9807 0.076 Uiso 1 1 calc R U . . .
C12 C 0.08788(11) 0.04004(9) 0.4005(3) 0.0334(8) Uani 1 1 d . . . . .
C13 C 0.12136(13) 0.03166(10) 0.4537(4) 0.0399(9) Uani 1 1 d . . . . .
H13A H 0.1209 0.0229 0.5275 0.048 Uiso 1 1 calc R U . . .
C14 C 0.15538(13) 0.03603(11) 0.3995(4) 0.0427(9) Uani 1 1 d . . . . .
H14A H 0.1780 0.0302 0.4369 0.051 Uiso 1 1 calc R U . . .
C15 C 0.15682(12) 0.04884(11) 0.2909(4) 0.0406(9) Uani 1 1 d . . . . .
C16 C 0.12347(12) 0.05869(11) 0.2399(4) 0.0384(8) Uani 1 1 d . . . . .
H16A H 0.1240 0.0687 0.1675 0.046 Uiso 1 1 calc R U . . .
C17 C 0.08916(12) 0.05414(10) 0.2933(4) 0.0353(8) Uani 1 1 d . . . . .
H17A H 0.0666 0.0606 0.2568 0.042 Uiso 1 1 calc R U . . .
C18 C 0.19378(13) 0.05196(14) 0.2308(5) 0.0508(11) Uani 1 1 d . . . . .
H18A H 0.1893 0.0527 0.1509 0.076 Uiso 1 1 calc R U . . .
H18B H 0.2095 0.0310 0.2487 0.076 Uiso 1 1 calc R U . . .
H18C H 0.2066 0.0742 0.2538 0.076 Uiso 1 1 calc R U . . .
C19 C 0.02220(10) 0.15921(9) 0.3566(3) 0.0310(7) Uani 1 1 d . . . . .
C20 C 0.04681(11) 0.16726(10) 0.4424(4) 0.0341(8) Uani 1 1 d . . . . .
C21 C 0.07431(11) 0.19343(10) 0.4383(4) 0.0408(10) Uani 1 1 d . . . . .
C22 C 0.07880(11) 0.21331(10) 0.3434(5) 0.0438(10) Uani 1 1 d . . . . .
C23 C 0.05512(12) 0.20745(11) 0.2565(5) 0.0445(10) Uani 1 1 d . . . . .
C24 C 0.02745(11) 0.18121(10) 0.2642(4) 0.0380(9) Uani 1 1 d . . . . .
C25 C -0.03646(11) 0.14281(9) 0.4759(3) 0.0321(8) Uani 1 1 d . . . . .
C26 C -0.04139(14) 0.12887(11) 0.5805(4) 0.0411(9) Uani 1 1 d . . . . .
C27 C -0.06416(19) 0.14414(13) 0.6605(5) 0.0580(14) Uani 1 1 d . . . . .
C28 C -0.08323(18) 0.17571(12) 0.6368(5) 0.0580(13) Uani 1 1 d . . . . .
C29 C -0.07883(13) 0.19145(11) 0.5356(4) 0.0439(10) Uani 1 1 d . . . . .
C30 C -0.05563(11) 0.17555(10) 0.4592(4) 0.0344(8) Uani 1 1 d . . . . .
C31 C -0.03344(10) 0.11837(9) 0.2603(3) 0.0308(7) Uani 1 1 d . . . . .
C32 C -0.07191(11) 0.12149(10) 0.2416(4) 0.0347(8) Uani 1 1 d . . . . .
C33 C -0.08886(12) 0.11360(11) 0.1408(4) 0.0411(10) Uani 1 1 d . . . . .
C34 C -0.06812(14) 0.10209(12) 0.0531(4) 0.0450(10) Uani 1 1 d . . . . .
C35 C -0.02941(15) 0.09896(11) 0.0661(4) 0.0435(10) Uani 1 1 d . . . . .
C36 C -0.01381(11) 0.10679(10) 0.1676(4) 0.0359(8) Uani 1 1 d . . . . .
C37 C 0.1529(4) -0.0896(4) 0.7102(18) 0.042(2) Uani 0.25 1 d . U P . .
H37A H 0.1781 -0.0779 0.7059 0.050 Uiso 0.25 1 calc R U P . .
Cl1 Cl 0.15482(16) -0.12249(17) 0.8115(7) 0.0774(17) Uani 0.25 1 d . U P . .
Cl2 Cl 0.14300(9) -0.10962(10) 0.5774(4) 0.0439(9) Uani 0.25 1 d . U P . .
Cl3 Cl 0.12027(9) -0.05634(10) 0.7394(4) 0.0401(8) Uani 0.25 1 d . U P . .
C38 C 0.2034(3) -0.0596(2) 0.5145(9) 0.0515(18) Uani 0.620(6) 1 d . U P A 2
H38A H 0.1835 -0.0655 0.4591 0.062 Uiso 0.620(6) 1 calc R U P A 2
Cl4 Cl 0.18270(9) -0.03533(6) 0.6224(2) 0.0648(9) Uani 0.620(6) 1 d . U P A 2
Cl5 Cl 0.22303(14) -0.10046(7) 0.5618(3) 0.0627(8) Uani 0.620(6) 1 d . U P A 2
Cl6 Cl 0.23801(10) -0.03301(7) 0.4483(3) 0.0578(7) Uani 0.620(6) 1 d . U P A 2
C38A C 0.2196(4) -0.0532(4) 0.4993(14) 0.047(2) Uani 0.380(6) 1 d . U P A 1
H38B H 0.1955 -0.0592 0.4610 0.057 Uiso 0.380(6) 1 calc R U P A 1
Cl4A Cl 0.21017(15) -0.02462(11) 0.6116(4) 0.0740(15) Uani 0.380(6) 1 d . U P A
1
Cl5A Cl 0.24067(13) -0.09405(11) 0.5485(3) 0.0466(9) Uani 0.380(6) 1 d . U P A
1
Cl6A Cl 0.24968(15) -0.03152(11) 0.4063(5) 0.0580(11) Uani 0.380(6) 1 d . U P A
1


_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
P1 C1 1.806(4) . ?
P1 C12 1.808(4) . ?
P1 C5 1.813(4) . ?
P1 Si1 2.3140(13) 2 ?
Si1 C4 1.860(5) . ?
Si1 C3 1.869(5) . ?
Si1 C1 1.884(4) . ?
Si1 P1 2.3141(13) 2 ?
B1 C25 1.646(6) . ?
B1 C2 1.655(5) . ?
B1 C31 1.659(6) . ?
B1 C19 1.669(5) . ?
F1 C20 1.354(5) . ?
F2 C21 1.337(5) . ?
F3 C22 1.350(4) . ?
F4 C23 1.348(6) . ?
F5 C24 1.348(5) . ?
F6 C26 1.362(5) . ?
F7 C27 1.335(6) . ?
F8 C28 1.343(6) . ?
F9 C29 1.350(5) . ?
F10 C30 1.350(5) . ?
F11 C32 1.342(5) . ?
F12 C33 1.352(5) . ?
F13 C34 1.337(5) . ?
F14 C35 1.335(6) . ?
F15 C36 1.349(5) . ?
C1 C2 1.361(5) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.390(6) . ?
C5 C6 1.400(6) . ?
C6 C7 1.383(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.393(7) . ?
C8 C11 1.508(6) . ?
C9 C10 1.392(6) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.391(6) . ?
C12 C17 1.397(6) . ?
C13 C14 1.388(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(6) . ?
C15 C18 1.509(7) . ?
C16 C17 1.394(6) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.391(6) . ?
C19 C24 1.394(6) . ?
C20 C21 1.377(6) . ?
C21 C22 1.372(8) . ?
C22 C23 1.365(8) . ?
C23 C24 1.385(6) . ?
C25 C26 1.378(6) . ?
C25 C30 1.403(5) . ?
C26 C27 1.383(7) . ?
C27 C28 1.379(7) . ?
C28 C29 1.364(7) . ?
C29 C30 1.372(6) . ?
C31 C36 1.389(6) . ?
C31 C32 1.395(5) . ?
C32 C33 1.391(6) . ?
C33 C34 1.362(7) . ?
C34 C35 1.394(7) . ?
C35 C36 1.379(6) . ?
C37 Cl1 1.725(18) . ?
C37 Cl3 1.728(15) . ?
C37 Cl2 1.80(2) . ?
C37 H37A 1.0000 . ?
C38 Cl4 1.747(10) . ?
C38 Cl5 1.757(10) . ?
C38 Cl6 1.768(11) . ?
C38 H38A 1.0000 . ?
C38A Cl6A 1.748(16) . ?
C38A Cl4A 1.752(15) . ?
C38A Cl5A 1.787(15) . ?
C38A H38B 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C12 110.62(17) . . ?
C1 P1 C5 111.04(18) . . ?
C12 P1 C5 108.0(2) . . ?
C1 P1 Si1 114.47(13) . 2 ?
C12 P1 Si1 100.52(12) . 2 ?
C5 P1 Si1 111.52(13) . 2 ?
C4 Si1 C3 112.9(3) . . ?
C4 Si1 C1 113.5(2) . . ?
C3 Si1 C1 115.58(17) . . ?
C4 Si1 P1 100.10(14) . 2 ?
C3 Si1 P1 103.29(14) . 2 ?
C1 Si1 P1 109.71(12) . 2 ?
C25 B1 C2 114.1(3) . . ?
C25 B1 C31 113.3(3) . . ?
C2 B1 C31 108.5(3) . . ?
C25 B1 C19 104.0(3) . . ?
C2 B1 C19 105.2(3) . . ?
C31 B1 C19 111.4(3) . . ?
C2 C1 P1 116.2(3) . . ?
C2 C1 Si1 126.1(3) . . ?
P1 C1 Si1 117.70(19) . . ?
C1 C2 B1 133.9(4) . . ?
C1 C2 H2A 113.0 . . ?
B1 C2 H2A 113.0 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.9(4) . . ?
C10 C5 P1 120.6(3) . . ?
C6 C5 P1 120.5(3) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 C11 120.6(4) . . ?
C9 C8 C11 120.9(5) . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C5 C10 C9 119.9(4) . . ?
C5 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 119.0(4) . . ?
C13 C12 P1 120.5(3) . . ?
C17 C12 P1 119.4(3) . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 C18 120.9(5) . . ?
C14 C15 C18 120.7(4) . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C16 C17 C12 120.3(4) . . ?
C16 C17 H17A 119.9 . . ?
C12 C17 H17A 119.9 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 112.9(3) . . ?
C20 C19 B1 118.8(3) . . ?
C24 C19 B1 128.3(3) . . ?
F1 C20 C21 115.5(4) . . ?
F1 C20 C19 119.7(3) . . ?
C21 C20 C19 124.9(4) . . ?
F2 C21 C22 120.1(4) . . ?
F2 C21 C20 120.6(4) . . ?
C22 C21 C20 119.2(4) . . ?
F3 C22 C23 120.4(5) . . ?
F3 C22 C21 120.4(5) . . ?
C23 C22 C21 119.2(4) . . ?
F4 C23 C22 120.3(4) . . ?
F4 C23 C24 119.8(4) . . ?
C22 C23 C24 120.0(4) . . ?
F5 C24 C23 114.9(4) . . ?
F5 C24 C19 121.3(3) . . ?
C23 C24 C19 123.8(4) . . ?
C26 C25 C30 113.1(4) . . ?
C26 C25 B1 128.0(3) . . ?
C30 C25 B1 118.8(3) . . ?
F6 C26 C25 120.7(4) . . ?
F6 C26 C27 114.9(4) . . ?
C25 C26 C27 124.4(4) . . ?
F7 C27 C28 119.8(5) . . ?
F7 C27 C26 120.9(4) . . ?
C28 C27 C26 119.2(5) . . ?
F8 C28 C29 120.5(4) . . ?
F8 C28 C27 120.2(5) . . ?
C29 C28 C27 119.3(5) . . ?
F9 C29 C28 120.1(4) . . ?
F9 C29 C30 120.5(4) . . ?
C28 C29 C30 119.5(4) . . ?
F10 C30 C29 116.9(3) . . ?
F10 C30 C25 118.6(4) . . ?
C29 C30 C25 124.4(4) . . ?
C36 C31 C32 113.0(4) . . ?
C36 C31 B1 118.9(3) . . ?
C32 C31 B1 128.2(4) . . ?
F11 C32 C33 114.4(3) . . ?
F11 C32 C31 122.1(4) . . ?
C33 C32 C31 123.5(4) . . ?
F12 C33 C34 119.7(4) . . ?
F12 C33 C32 119.5(4) . . ?
C34 C33 C32 120.8(4) . . ?
F13 C34 C33 121.1(4) . . ?
F13 C34 C35 120.5(5) . . ?
C33 C34 C35 118.4(4) . . ?
F14 C35 C36 121.7(4) . . ?
F14 C35 C34 119.4(4) . . ?
C36 C35 C34 118.8(4) . . ?
F15 C36 C35 115.3(4) . . ?
F15 C36 C31 119.3(4) . . ?
C35 C36 C31 125.5(4) . . ?
Cl1 C37 Cl3 112.4(11) . . ?
Cl1 C37 Cl2 110.7(10) . . ?
Cl3 C37 Cl2 110.0(10) . . ?
Cl1 C37 H37A 107.9 . . ?
Cl3 C37 H37A 107.9 . . ?
Cl2 C37 H37A 107.9 . . ?
Cl4 C38 Cl5 111.4(6) . . ?
Cl4 C38 Cl6 110.4(5) . . ?
Cl5 C38 Cl6 110.2(6) . . ?
Cl4 C38 H38A 108.2 . . ?
Cl5 C38 H38A 108.2 . . ?
Cl6 C38 H38A 108.2 . . ?
Cl6A C38A Cl4A 110.0(8) . . ?
Cl6A C38A Cl5A 110.0(8) . . ?
Cl4A C38A Cl5A 109.3(9) . . ?
Cl6A C38A H38B 109.2 . . ?
Cl4A C38A H38B 109.2 . . ?
Cl5A C38A H38B 109.2 . . ?

_refine_diff_density_max         0.946
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.062

