# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_erk9811
_database_code_depnum_ccdc_archive 'CCDC 2054471'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2019.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H126 B3 F30 P3'
_chemical_formula_iupac          ?
_chemical_formula_weight         2095.40

_chemical_melting_point          ?

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

_cell_length_a                   13.8401(3)
_cell_length_b                   19.2176(5)
_cell_length_c                   19.5735(5)
_cell_angle_alpha                84.129(2)
_cell_angle_beta                 85.038(2)
_cell_angle_gamma                85.211(2)
_cell_volume                     5144.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6092
_cell_measurement_theta_min      4.1037
_cell_measurement_theta_max      66.3284
_cell_measurement_temperature    446.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184

_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 Bruker AXS area detector scaling and absorption correction.
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst.
48 (2015) 3-10.
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      446.(2)

_diffrn_source                   'Cu sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX II diffractometer'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            72076
_diffrn_reflns_av_R_equivalents  0.1379
_diffrn_reflns_av_unetI/netI     0.1178
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         66.63
_diffrn_reflns_theta_full        66.63
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

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

The hydrogens at P1, P2 and P3 atoms were refined freely, but
with one P-H (P1-H1) distance restraints (DFIX).
;

_reflns_number_total             18149
_reflns_number_gt                11081
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1736
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.013
_refine_ls_number_reflns         18149
_refine_ls_number_parameters     1371
_refine_ls_number_restraints     146
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00220(13)

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2019.1-0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.7098(3) 0.7409(2) 0.5420(2) 0.0253(9) Uani d . . . 1.0 . .
C C1 0.6165(3) 0.6317(2) 0.60068(19) 0.0279(8) Uani d . . . 1.0 . .
H H1A 0.645979 0.598703 0.569249 0.034 Uiso calc U . R 1.0 . .
H H1B 0.561004 0.656762 0.579791 0.034 Uiso calc U . R 1.0 . .
P P1 0.57352(7) 0.58239(5) 0.68274(5) 0.0276(2) Uani d . . D 1.0 . .
H H1 0.658(2) 0.565(3) 0.708(2) 0.049(13) Uiso d . . D 1.0 . .
B B2 0.6962(3) 0.8637(2) 0.7780(2) 0.0266(9) Uani d . . . 1.0 . .
C C2 0.6913(3) 0.68482(19) 0.61060(19) 0.0266(8) Uani d . . . 1.0 . .
H H2A 0.752552 0.659318 0.621002 0.032 Uiso calc U . R 1.0 . .
H H2B 0.668155 0.710606 0.649652 0.032 Uiso calc U . R 1.0 . .
P P2 0.81122(7) 0.80369(5) 0.57766(5) 0.0256(2) Uani d . . . 1.0 . .
H H2 0.857(3) 0.749(2) 0.604(2) 0.034(11) Uiso d . . . 1.0 . .
B B3 0.5124(3) 0.6300(2) 0.7694(2) 0.0295(9) Uani d . . . 1.0 . .
C C3 0.7838(3) 0.85735(19) 0.65123(18) 0.0254(8) Uani d . . . 1.0 . .
H H3A 0.843759 0.873994 0.663402 0.031 Uiso calc U . R 1.0 . .
H H3B 0.741052 0.897995 0.63746 0.031 Uiso calc U . R 1.0 . .
P P3 0.66030(7) 0.78549(5) 0.85792(5) 0.0262(2) Uani d . . . 1.0 . .
H H3 0.745(2) 0.7486(18) 0.8478(18) 0.013(8) Uiso d . . . 1.0 . .
C C4 0.7354(3) 0.8161(2) 0.7148(2) 0.0290(8) Uani d . . . 1.0 . .
H H4A 0.781885 0.779207 0.731836 0.035 Uiso calc U . R 1.0 . .
H H4B 0.68095 0.793924 0.700659 0.035 Uiso calc U . R 1.0 . .
C C5 0.5740(3) 0.7193(2) 0.84806(19) 0.0278(8) Uani d . . . 1.0 . .
H H5A 0.579106 0.682432 0.885556 0.033 Uiso calc U . R 1.0 . .
H H5B 0.508312 0.74131 0.851642 0.033 Uiso calc U . R 1.0 . .
C C6 0.5917(3) 0.6866(2) 0.7795(2) 0.0288(8) Uani d . . . 1.0 . .
H H6A 0.656468 0.663011 0.776784 0.035 Uiso calc U . R 1.0 . .
H H6B 0.589173 0.723672 0.742061 0.035 Uiso calc U . R 1.0 . .
C C11 0.5345(3) 0.49425(19) 0.67575(19) 0.0272(8) Uani d . . . 1.0 . .
C C12 0.4361(3) 0.4811(2) 0.66969(19) 0.0290(8) Uani d . . . 1.0 . .
C C13 0.4022(3) 0.4186(2) 0.7014(2) 0.0309(8) Uani d . . . 1.0 . .
H H13 0.337282 0.410788 0.698565 0.037 Uiso calc U . R 1.0 . .
C C14 0.4603(3) 0.3672(2) 0.7370(2) 0.0329(9) Uani d . . . 1.0 . .
C C15 0.5589(3) 0.3767(2) 0.7323(2) 0.0330(9) Uani d . . . 1.0 . .
H H15 0.60034 0.340887 0.751596 0.04 Uiso calc U . R 1.0 . .
C C16 0.5999(3) 0.4370(2) 0.7002(2) 0.0306(8) Uani d . . . 1.0 . .
C C17 0.3629(3) 0.5254(2) 0.6236(2) 0.0318(9) Uani d . . . 1.0 . .
C C18 0.3381(3) 0.4785(2) 0.5696(2) 0.0416(10) Uani d . . . 1.0 . .
H H18A 0.29401 0.504442 0.539375 0.062 Uiso calc U . R 1.0 . .
H H18B 0.308163 0.438164 0.592307 0.062 Uiso calc U . R 1.0 . .
H H18C 0.396585 0.463609 0.543304 0.062 Uiso calc U . R 1.0 . .
C C19 0.2677(3) 0.5490(2) 0.6653(2) 0.0399(10) Uani d . . . 1.0 . .
H H19A 0.281238 0.582149 0.696053 0.06 Uiso calc U . R 1.0 . .
H H19B 0.241386 0.5089 0.691488 0.06 Uiso calc U . R 1.0 . .
H H19C 0.221437 0.570453 0.634273 0.06 Uiso calc U . R 1.0 . .
C C20 0.4014(3) 0.5908(2) 0.5844(2) 0.0353(9) Uani d . . . 1.0 . .
H H20A 0.456015 0.577792 0.553449 0.053 Uiso calc U . R 1.0 . .
H H20B 0.421272 0.620552 0.616284 0.053 Uiso calc U . R 1.0 . .
H H20C 0.351134 0.61556 0.558517 0.053 Uiso calc U . R 1.0 . .
C C21 0.4196(3) 0.3001(2) 0.7725(2) 0.0402(10) Uani d . . . 1.0 . .
C C22 0.3093(3) 0.3095(3) 0.7902(3) 0.0475(11) Uani d . . . 1.0 . .
H H22A 0.276598 0.316022 0.748482 0.071 Uiso calc U . R 1.0 . .
H H22B 0.29432 0.349888 0.81543 0.071 Uiso calc U . R 1.0 . .
H H22C 0.288012 0.268594 0.817819 0.071 Uiso calc U . R 1.0 . .
C C23 0.4410(5) 0.2429(3) 0.7246(3) 0.0611(15) Uani d . . . 1.0 . .
H H23A 0.411018 0.25682 0.682399 0.092 Uiso calc U . R 1.0 . .
H H23B 0.415545 0.200362 0.746021 0.092 Uiso calc U . R 1.0 . .
H H23C 0.510054 0.235308 0.71493 0.092 Uiso calc U . R 1.0 . .
C C24 0.4667(4) 0.2779(3) 0.8408(3) 0.0524(12) Uani d . . . 1.0 . .
H H24A 0.440834 0.235455 0.862128 0.079 Uiso calc U . R 1.0 . .
H H24B 0.452692 0.31436 0.87106 0.079 Uiso calc U . R 1.0 . .
H H24C 0.535796 0.270156 0.831631 0.079 Uiso calc U . R 1.0 . .
C C25 0.7128(3) 0.4297(2) 0.6877(2) 0.0375(10) Uani d . . . 1.0 . .
C C26 0.7436(4) 0.3560(2) 0.6647(3) 0.0530(13) Uani d . . . 1.0 . .
H H26A 0.81176 0.352857 0.650353 0.079 Uiso calc U . R 1.0 . .
H H26B 0.707184 0.347991 0.627029 0.079 Uiso calc U . R 1.0 . .
H H26C 0.730831 0.321187 0.702555 0.079 Uiso calc U . R 1.0 . .
C C27 0.7620(3) 0.4361(3) 0.7536(2) 0.0465(11) Uani d . . . 1.0 . .
H H27A 0.830957 0.426629 0.745395 0.07 Uiso calc U . R 1.0 . .
H H27B 0.737371 0.403001 0.789642 0.07 Uiso calc U . R 1.0 . .
H H27C 0.748334 0.482796 0.767145 0.07 Uiso calc U . R 1.0 . .
C C28 0.7550(3) 0.4795(2) 0.6277(2) 0.0382(10) Uani d . . . 1.0 . .
H H28A 0.7539 0.525886 0.64207 0.057 Uiso calc U . R 1.0 . .
H H28B 0.716435 0.480529 0.589085 0.057 Uiso calc U . R 1.0 . .
H H28C 0.820739 0.463121 0.614707 0.057 Uiso calc U . R 1.0 . .
C C31 0.7744(3) 0.7127(2) 0.47514(19) 0.0269(8) Uani d . . . 1.0 . .
C C32 0.8236(3) 0.6479(2) 0.4715(2) 0.0320(9) Uani d . . . 1.0 . .
F F32 0.82214(16) 0.59916(12) 0.52646(12) 0.0359(5) Uani d . . . 1.0 . .
C C33 0.8766(3) 0.6263(2) 0.4123(2) 0.0371(10) Uani d . . . 1.0 . .
F F33 0.92282(19) 0.56219(14) 0.41324(15) 0.0508(7) Uani d . . . 1.0 . .
C C34 0.8799(3) 0.6712(3) 0.3525(2) 0.0393(10) Uani d . . . 1.0 . .
F F34 0.9285(2) 0.65048(16) 0.29467(14) 0.0543(7) Uani d . . . 1.0 . .
C C35 0.8310(3) 0.7365(2) 0.3529(2) 0.0350(9) Uani d . . . 1.0 . .
F F35 0.83042(18) 0.78028(14) 0.29487(12) 0.0439(6) Uani d . . . 1.0 . .
C C36 0.7809(3) 0.7559(2) 0.4129(2) 0.0306(9) Uani d . . . 1.0 . .
F F36 0.73339(16) 0.81986(12) 0.40817(11) 0.0340(5) Uani d . . . 1.0 . .
C C41 0.6040(3) 0.7784(2) 0.52208(18) 0.0259(8) Uani d . . . 1.0 . .
C C42 0.5529(3) 0.8332(2) 0.55325(19) 0.0280(8) Uani d . . . 1.0 . .
F F42 0.59158(15) 0.86102(11) 0.60483(11) 0.0297(5) Uani d . . . 1.0 . .
C C43 0.4627(3) 0.8625(2) 0.53721(19) 0.0281(8) Uani d . . . 1.0 . .
F F43 0.42018(15) 0.91719(12) 0.56926(12) 0.0341(5) Uani d . . . 1.0 . .
C C44 0.4145(3) 0.8330(2) 0.4905(2) 0.0311(9) Uani d . . . 1.0 . .
F F44 0.32396(15) 0.85876(13) 0.47593(12) 0.0370(5) Uani d . . . 1.0 . .
C C45 0.4572(3) 0.7756(2) 0.46011(19) 0.0287(8) Uani d . . . 1.0 . .
F F45 0.40877(16) 0.74410(13) 0.41689(12) 0.0378(5) Uani d . . . 1.0 . .
C C46 0.5506(3) 0.7505(2) 0.4756(2) 0.0291(8) Uani d . . . 1.0 . .
F F46 0.58684(15) 0.69278(12) 0.44456(11) 0.0327(5) Uani d . . . 1.0 . .
C C51 0.9076(3) 0.8352(2) 0.51385(19) 0.0258(8) Uani d . . . 1.0 . .
C C52 0.9950(3) 0.7893(2) 0.50484(19) 0.0268(8) Uani d . . . 1.0 . .
C C53 1.0477(3) 0.7962(2) 0.44079(19) 0.0280(8) Uani d . . . 1.0 . .
H H53 1.099927 0.763568 0.432697 0.034 Uiso calc U . R 1.0 . .
C C54 1.0279(3) 0.8480(2) 0.38853(19) 0.0272(8) Uani d . . . 1.0 . .
C C55 0.9533(3) 0.8988(2) 0.40353(19) 0.0280(8) Uani d . . . 1.0 . .
H H55 0.94296 0.937118 0.371259 0.034 Uiso calc U . R 1.0 . .
C C56 0.8935(3) 0.8948(2) 0.46464(19) 0.0265(8) Uani d . . . 1.0 . .
C C57 1.0435(3) 0.7386(2) 0.5618(2) 0.0296(8) Uani d . . . 1.0 . .
C C58 1.0066(3) 0.6646(2) 0.5697(2) 0.0359(9) Uani d . . . 1.0 . .
H H58A 1.014112 0.645752 0.525804 0.054 Uiso calc U . R 1.0 . .
H H58B 0.93916 0.667198 0.586155 0.054 Uiso calc U . R 1.0 . .
H H58C 1.043559 0.634846 0.601937 0.054 Uiso calc U . R 1.0 . .
C C59 1.1541(3) 0.7270(2) 0.5436(2) 0.0390(10) Uani d . . . 1.0 . .
H H59A 1.184447 0.703518 0.582789 0.058 Uiso calc U . R 1.0 . .
H H59B 1.180695 0.771574 0.531282 0.058 Uiso calc U . R 1.0 . .
H H59C 1.16579 0.698873 0.505578 0.058 Uiso calc U . R 1.0 . .
C C60 1.0362(3) 0.7717(2) 0.6313(2) 0.0342(9) Uani d . . . 1.0 . .
H H60A 0.969106 0.778147 0.648111 0.051 Uiso calc U . R 1.0 . .
H H60B 1.063959 0.81622 0.624592 0.051 Uiso calc U . R 1.0 . .
H H60C 1.070957 0.741075 0.664244 0.051 Uiso calc U . R 1.0 . .
C C61 1.0906(3) 0.8508(2) 0.3203(2) 0.0298(8) Uani d . . . 1.0 . .
C C62 1.0677(3) 0.7908(2) 0.2802(2) 0.0394(10) Uani d . . . 1.0 . .
H H62A 1.076434 0.747139 0.308316 0.059 Uiso calc U . R 1.0 . .
H H62B 1.110696 0.789731 0.23909 0.059 Uiso calc U . R 1.0 . .
H H62C 1.001607 0.797895 0.26814 0.059 Uiso calc U . R 1.0 . .
C C63 1.1993(3) 0.8428(2) 0.3336(2) 0.0316(9) Uani d . . . 1.0 . .
H H63A 1.213787 0.879747 0.359755 0.047 Uiso calc U . R 1.0 . .
H H63B 1.238043 0.845346 0.29045 0.047 Uiso calc U . R 1.0 . .
H H63C 1.213886 0.798245 0.359035 0.047 Uiso calc U . R 1.0 . .
C C64 1.0720(3) 0.9202(2) 0.2755(2) 0.0389(10) Uani d . . . 1.0 . .
H H64A 1.005124 0.925662 0.264943 0.058 Uiso calc U . R 1.0 . .
H H64B 1.113225 0.919794 0.233449 0.058 Uiso calc U . R 1.0 . .
H H64C 1.08591 0.958522 0.299957 0.058 Uiso calc U . R 1.0 . .
C C65 0.8231(3) 0.9602(2) 0.4775(2) 0.0302(8) Uani d . . . 1.0 . .
C C66 0.7167(3) 0.9434(2) 0.4934(2) 0.0315(9) Uani d . . . 1.0 . .
H H66A 0.679814 0.983041 0.511312 0.047 Uiso calc U . R 1.0 . .
H H66B 0.713132 0.90343 0.526919 0.047 Uiso calc U . R 1.0 . .
H H66C 0.690565 0.933339 0.451956 0.047 Uiso calc U . R 1.0 . .
C C67 0.8588(3) 0.9943(2) 0.5383(2) 0.0338(9) Uani d . . . 1.0 . .
H H67A 0.920802 1.012435 0.524611 0.051 Uiso calc U . R 1.0 . .
H H67B 0.864974 0.959646 0.576967 0.051 Uiso calc U . R 1.0 . .
H H67C 0.812656 1.031798 0.550971 0.051 Uiso calc U . R 1.0 . .
C C68 0.8239(3) 1.0170(2) 0.4164(2) 0.0382(10) Uani d . . . 1.0 . .
H H68A 0.807111 0.997482 0.376139 0.057 Uiso calc U . R 1.0 . .
H H68B 0.887655 1.033804 0.407986 0.057 Uiso calc U . R 1.0 . .
H H68C 0.777494 1.055133 0.426805 0.057 Uiso calc U . R 1.0 . .
C C71 0.7774(3) 0.90006(19) 0.81558(19) 0.0264(8) Uani d . . . 1.0 . .
C C72 0.7509(3) 0.9542(2) 0.85735(19) 0.0264(8) Uani d . . . 1.0 . .
F F72 0.65603(14) 0.97766(11) 0.86717(11) 0.0300(5) Uani d . . . 1.0 . .
C C73 0.8148(3) 0.9888(2) 0.8890(2) 0.0292(8) Uani d . . . 1.0 . .
F F73 0.78400(16) 1.04433(12) 0.92341(12) 0.0353(5) Uani d . . . 1.0 . .
C C74 0.9122(3) 0.9675(2) 0.8832(2) 0.0321(9) Uani d . . . 1.0 . .
F F74 0.97560(16) 1.00018(14) 0.91391(13) 0.0428(6) Uani d . . . 1.0 . .
C C75 0.9436(3) 0.9140(2) 0.8432(2) 0.0328(9) Uani d . . . 1.0 . .
F F75 1.03850(16) 0.89295(15) 0.83653(14) 0.0468(6) Uani d . . . 1.0 . .
C C76 0.8763(3) 0.8821(2) 0.81068(19) 0.0279(8) Uani d . . . 1.0 . .
F F76 0.91475(15) 0.83087(12) 0.77113(11) 0.0347(5) Uani d . . . 1.0 . .
C C81 0.6095(3) 0.9196(2) 0.74859(18) 0.0260(8) Uani d . . . 1.0 . .
C C82 0.5160(3) 0.9032(2) 0.74057(19) 0.0261(8) Uani d . . . 1.0 . .
F F82 0.49044(15) 0.83637(11) 0.75804(11) 0.0298(5) Uani d . . . 1.0 . .
C C83 0.4435(3) 0.9498(2) 0.7145(2) 0.0289(8) Uani d . . . 1.0 . .
F F83 0.35315(15) 0.92918(12) 0.71165(12) 0.0339(5) Uani d . . . 1.0 . .
C C84 0.4645(3) 1.0168(2) 0.6913(2) 0.0303(8) Uani d . . . 1.0 . .
F F84 0.39611(16) 1.06288(13) 0.66433(12) 0.0388(6) Uani d . . . 1.0 . .
C C85 0.5575(3) 1.0356(2) 0.6939(2) 0.0303(8) Uani d . . . 1.0 . .
F F85 0.58024(17) 1.10080(12) 0.66943(12) 0.0392(6) Uani d . . . 1.0 . .
C C86 0.6266(3) 0.9879(2) 0.7224(2) 0.0286(8) Uani d . . . 1.0 . .
F F86 0.71662(15) 1.01091(12) 0.72189(12) 0.0342(5) Uani d . . . 1.0 . .
C C91 0.6727(3) 0.80308(19) 0.94794(19) 0.0256(8) Uani d . . . 1.0 . .
C C92 0.6057(3) 0.8505(2) 0.98443(19) 0.0266(8) Uani d . . . 1.0 . .
C C93 0.6398(3) 0.8839(2) 1.03576(19) 0.0286(8) Uani d . . . 1.0 . .
H H93 0.596955 0.915661 1.058098 0.034 Uiso calc U . R 1.0 . .
C C94 0.7335(3) 0.8730(2) 1.05604(19) 0.0273(8) Uani d . . . 1.0 . .
C C95 0.7910(3) 0.8195(2) 1.0274(2) 0.0302(8) Uani d . . . 1.0 . .
H H95 0.852564 0.808217 1.042923 0.036 Uiso calc U . R 1.0 . .
C C96 0.7622(3) 0.7810(2) 0.97656(19) 0.0274(8) Uani d . . . 1.0 . .
C C97 0.4944(3) 0.8580(2) 0.97569(19) 0.0276(8) Uani d . . . 1.0 . .
C C98 0.4711(3) 0.8902(2) 0.9039(2) 0.0321(9) Uani d . . . 1.0 . .
H H98A 0.402159 0.892446 0.900378 0.048 Uiso calc U . R 1.0 . .
H H98B 0.503433 0.86166 0.869996 0.048 Uiso calc U . R 1.0 . .
H H98C 0.493148 0.936577 0.896092 0.048 Uiso calc U . R 1.0 . .
C C99 0.4545(3) 0.7851(2) 0.9901(2) 0.0310(8) Uani d . . . 1.0 . .
H H99A 0.389041 0.787636 0.976905 0.046 Uiso calc U . R 1.0 . .
H H99B 0.455227 0.770001 1.038387 0.046 Uiso calc U . R 1.0 . .
H H99C 0.494416 0.752271 0.964118 0.046 Uiso calc U . R 1.0 . .
C C100 0.4364(3) 0.9037(2) 1.0279(2) 0.0337(9) Uani d . . . 1.0 . .
H H10A 0.456418 0.950681 1.020274 0.051 Uiso calc U . R 1.0 . .
H H10B 0.448598 0.884571 1.073888 0.051 Uiso calc U . R 1.0 . .
H H10C 0.368228 0.904197 1.02201 0.051 Uiso calc U . R 1.0 . .
C C101 0.7692(3) 0.9151(2) 1.1108(2) 0.0313(8) Uani d . . . 1.0 . .
C C102 0.6904(4) 0.9220(3) 1.1708(2) 0.0486(12) Uani d . . . 1.0 . .
H H10D 0.714187 0.946798 1.205301 0.073 Uiso calc U . R 1.0 . .
H H10E 0.674602 0.876173 1.190537 0.073 Uiso calc U . R 1.0 . .
H H10F 0.633166 0.947461 1.153955 0.073 Uiso calc U . R 1.0 . .
C C103 0.8628(3) 0.8809(2) 1.1400(2) 0.0450(11) Uani d . . . 1.0 . .
H H10G 0.913572 0.878243 1.10351 0.067 Uiso calc U . R 1.0 . .
H H10H 0.851716 0.834576 1.160843 0.067 Uiso calc U . R 1.0 . .
H H10I 0.881811 0.908612 1.174057 0.067 Uiso calc U . R 1.0 . .
C C104 0.7891(3) 0.9882(2) 1.0779(2) 0.0390(10) Uani d . . . 1.0 . .
H H10J 0.808505 1.015488 1.112049 0.059 Uiso calc U . R 1.0 . .
H H10K 0.731124 1.010404 1.059172 0.059 Uiso calc U . R 1.0 . .
H H10L 0.84014 0.984776 1.041651 0.059 Uiso calc U . R 1.0 . .
C C105 0.8286(3) 0.7129(2) 0.9637(2) 0.0327(9) Uani d . . . 1.0 . .
C C106 0.7709(3) 0.6528(2) 0.9469(2) 0.0357(9) Uani d . . . 1.0 . .
H H10M 0.751668 0.661997 0.900716 0.054 Uiso calc U . R 1.0 . .
H H10N 0.714078 0.649361 0.978527 0.054 Uiso calc U . R 1.0 . .
H H10O 0.810866 0.609531 0.951066 0.054 Uiso calc U . R 1.0 . .
C C107 0.9133(3) 0.7254(2) 0.9104(2) 0.0414(10) Uani d . . . 1.0 . .
H H10P 0.958225 0.684554 0.911256 0.062 Uiso calc U . R 1.0 . .
H H10Q 0.94575 0.764926 0.920671 0.062 Uiso calc U . R 1.0 . .
H H10R 0.889526 0.734806 0.865448 0.062 Uiso calc U . R 1.0 . .
C C108 0.8739(4) 0.6839(3) 1.0319(2) 0.0478(12) Uani d . . . 1.0 . .
H H10S 0.905038 0.637976 1.027034 0.072 Uiso calc U . R 1.0 . .
H H10T 0.823556 0.681304 1.068839 0.072 Uiso calc U . R 1.0 . .
H H10U 0.920954 0.714647 1.041921 0.072 Uiso calc U . R 1.0 . .
C C111 0.5114(3) 0.5607(2) 0.82570(19) 0.0291(8) Uani d . . . 1.0 . .
C C112 0.4309(3) 0.5207(2) 0.8404(2) 0.0315(9) Uani d . . . 1.0 . .
F F112 0.35120(16) 0.53654(12) 0.80502(11) 0.0347(5) Uani d . . . 1.0 . .
C C113 0.4239(3) 0.4662(2) 0.8916(2) 0.0361(9) Uani d . . . 1.0 . .
F F113 0.34230(19) 0.43229(14) 0.90442(13) 0.0466(6) Uani d . . . 1.0 . .
C C114 0.5008(3) 0.4471(2) 0.9317(2) 0.0385(10) Uani d . . . 1.0 . .
F F114 0.4951(2) 0.39411(14) 0.98167(13) 0.0511(7) Uani d . . . 1.0 . .
C C115 0.5840(3) 0.4819(2) 0.9174(2) 0.0391(10) Uani d . . . 1.0 . .
F F115 0.6604(2) 0.46466(14) 0.95599(14) 0.0507(7) Uani d . . . 1.0 . .
C C116 0.5873(3) 0.5363(2) 0.8653(2) 0.0331(9) Uani d . . . 1.0 . .
F F116 0.67336(16) 0.56677(12) 0.85506(13) 0.0374(5) Uani d . . . 1.0 . .
C C121 0.4084(3) 0.6757(2) 0.7642(2) 0.0296(8) Uani d . . . 1.0 . .
C C122 0.3373(3) 0.6823(2) 0.8190(2) 0.0329(9) Uani d . . . 1.0 . .
F F122 0.34936(17) 0.64539(13) 0.88097(11) 0.0386(5) Uani d . . . 1.0 . .
C C123 0.2524(3) 0.7254(2) 0.8154(2) 0.0378(10) Uani d . . . 1.0 . .
F F123 0.18732(18) 0.72707(16) 0.87030(13) 0.0524(7) Uani d . . . 1.0 . .
C C124 0.2366(3) 0.7684(2) 0.7564(2) 0.0383(10) Uani d . . . 1.0 . .
F F124 0.15593(18) 0.81223(16) 0.75309(14) 0.0524(7) Uani d . . . 1.0 . .
C C125 0.3057(3) 0.7670(2) 0.7013(2) 0.0314(9) Uani d . . . 1.0 . .
F F125 0.29289(16) 0.81021(12) 0.64366(12) 0.0363(5) Uani d . . . 1.0 . .
C C126 0.3886(3) 0.7232(2) 0.7070(2) 0.0283(8) Uani d . . . 1.0 . .
F F126 0.45594(15) 0.72838(11) 0.65304(11) 0.0313(5) Uani d . . . 1.0 . .
C C131 0.8525(5) 0.3548(4) 0.9314(5) 0.093(2) Uani d U . . 1.0 . .
H H13A 0.903955 0.335379 0.959092 0.139 Uiso calc U . R 1.0 . .
H H13B 0.828865 0.399982 0.945434 0.139 Uiso calc U . R 1.0 . .
H H13C 0.87682 0.359817 0.883811 0.139 Uiso calc U . R 1.0 . .
C C132 0.7704(5) 0.3064(4) 0.9405(4) 0.0751(17) Uani d U . . 1.0 . .
H H13D 0.757352 0.292007 0.989135 0.09 Uiso calc U . R 1.0 . .
H H13E 0.712 0.331906 0.924165 0.09 Uiso calc U . R 1.0 . .
C C133 0.7925(4) 0.2432(4) 0.9029(3) 0.0699(16) Uani d U . . 1.0 . .
H H13F 0.797247 0.258056 0.853973 0.084 Uiso calc U . R 1.0 . .
H H13G 0.737823 0.214237 0.91218 0.084 Uiso calc U . R 1.0 . .
C C134 0.8822(5) 0.1987(3) 0.9190(3) 0.0652(15) Uani d U . . 1.0 . .
H H13H 0.937843 0.226153 0.905946 0.078 Uiso calc U . R 1.0 . .
H H13I 0.888394 0.159619 0.890861 0.078 Uiso calc U . R 1.0 . .
C C135 0.8859(5) 0.1705(3) 0.9926(3) 0.0665(15) Uani d U . . 1.0 . .
H H13J 0.891495 0.208307 1.020153 0.1 Uiso calc U . R 1.0 . .
H H13K 0.941173 0.137182 0.997224 0.1 Uiso calc U . R 1.0 . .
H H13L 0.827518 0.147898 1.007723 0.1 Uiso calc U . R 1.0 . .
C C141 0.1183(14) 0.5255(10) 0.9075(8) 0.066(4) Uani d U P D 0.540(14) A 1
H H14A 0.140685 0.571271 0.89409 0.099 Uiso calc U P R 0.540(14) A 1
H H14B 0.166259 0.497396 0.932809 0.099 Uiso calc U P R 0.540(14) A 1
H H14C 0.058415 0.529878 0.93597 0.099 Uiso calc U P R 0.540(14) A 1
C C142 0.1014(9) 0.4907(7) 0.8432(6) 0.052(3) Uani d U P D 0.540(14) A 1
H H14D 0.157614 0.496515 0.810516 0.063 Uiso calc U P R 0.540(14) A 1
H H14E 0.098429 0.440758 0.856139 0.063 Uiso calc U P R 0.540(14) A 1
C C143 0.0105(11) 0.5171(7) 0.8063(9) 0.097(5) Uani d U P D 0.540(14) A 1
H H14F 0.005272 0.487581 0.769648 0.116 Uiso calc U P R 0.540(14) A 1
H H14G -0.045916 0.511049 0.838817 0.116 Uiso calc U P R 0.540(14) A 1
C C144 0.0063(8) 0.5920(7) 0.7760(7) 0.078(4) Uani d U P D 0.540(14) A 1
H H14H 0.055117 0.596947 0.737454 0.094 Uiso calc U P R 0.540(14) A 1
H H14I 0.021578 0.621546 0.810328 0.094 Uiso calc U P R 0.540(14) A 1
C C145 -0.0935(14) 0.6168(12) 0.7513(13) 0.059(5) Uani d U P D 0.540(14) A 1
H H14J -0.106167 0.590729 0.714186 0.088 Uiso calc U P R 0.540(14) A 1
H H14K -0.09471 0.665864 0.735527 0.088 Uiso calc U P R 0.540(14) A 1
H H14L -0.142406 0.609564 0.788641 0.088 Uiso calc U P R 0.540(14) A 1
C C151 0.108(3) 0.537(2) 0.9229(14) 0.124(11) Uani d U P D 0.460(14) A 2
H H15A 0.070626 0.581478 0.923966 0.185 Uiso calc U P R 0.460(14) A 2
H H15B 0.174958 0.5435 0.928325 0.185 Uiso calc U P R 0.460(14) A 2
H H15C 0.083587 0.504832 0.959692 0.185 Uiso calc U P R 0.460(14) A 2
C C152 0.100(2) 0.5084(14) 0.8546(12) 0.109(8) Uani d U P D 0.460(14) A 2
H H15D 0.068624 0.465078 0.866192 0.131 Uiso calc U P R 0.460(14) A 2
H H15E 0.166609 0.49466 0.838367 0.131 Uiso calc U P R 0.460(14) A 2
C C153 0.0534(9) 0.5434(10) 0.7912(9) 0.089(5) Uani d U P D 0.460(14) A 2
H H15F 0.083333 0.586661 0.775358 0.107 Uiso calc U P R 0.460(14) A 2
H H15G 0.063158 0.512718 0.754409 0.107 Uiso calc U P R 0.460(14) A 2
C C154 -0.0546(8) 0.5591(7) 0.8088(7) 0.066(4) Uani d U P D 0.460(14) A 2
H H15H -0.064358 0.586611 0.848074 0.079 Uiso calc U P R 0.460(14) A 2
H H15I -0.085398 0.515513 0.82118 0.079 Uiso calc U P R 0.460(14) A 2
C C155 -0.101(2) 0.5993(14) 0.7475(15) 0.061(7) Uani d U P D 0.460(14) A 2
H H15J -0.07525 0.64462 0.738671 0.091 Uiso calc U P R 0.460(14) A 2
H H15K -0.1699 0.604963 0.757393 0.091 Uiso calc U P R 0.460(14) A 2
H H15L -0.086026 0.573821 0.707753 0.091 Uiso calc U P R 0.460(14) A 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C31 . 1.633(6) ?
B1 C41 . 1.637(6) ?
B1 C2 . 1.650(5) ?
B1 P2 . 2.131(4) ?
C1 C2 . 1.550(5) ?
C1 P1 . 1.857(4) ?
C1 H1A . 0.97 ?
C1 H1B . 0.97 ?
P1 C11 . 1.842(4) ?
P1 B3 . 2.091(5) ?
P1 H1 . 1.313(19) ?
B2 C71 . 1.634(6) ?
B2 C4 . 1.642(6) ?
B2 C81 . 1.643(6) ?
B2 P3 . 2.112(4) ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
P2 C51 . 1.844(4) ?
P2 C3 . 1.851(4) ?
P2 H2 . 1.27(4) ?
B3 C121 . 1.628(6) ?
B3 C111 . 1.640(6) ?
B3 C6 . 1.645(6) ?
C3 C4 . 1.538(5) ?
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
P3 C5 . 1.850(4) ?
P3 C91 . 1.853(4) ?
P3 H3 . 1.33(3) ?
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
C5 C6 . 1.532(5) ?
C5 H5A . 0.97 ?
C5 H5B . 0.97 ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C11 C12 . 1.422(6) ?
C11 C16 . 1.435(6) ?
C12 C13 . 1.394(6) ?
C12 C17 . 1.556(6) ?
C13 C14 . 1.389(6) ?
C13 H13 . 0.93 ?
C14 C15 . 1.386(6) ?
C14 C21 . 1.529(6) ?
C15 C16 . 1.399(6) ?
C15 H15 . 0.93 ?
C16 C25 . 1.558(6) ?
C17 C20 . 1.516(6) ?
C17 C18 . 1.536(6) ?
C17 C19 . 1.548(6) ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
C21 C23 . 1.511(7) ?
C21 C22 . 1.536(7) ?
C21 C24 . 1.542(7) ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?
C23 H23A . 0.96 ?
C23 H23B . 0.96 ?
C23 H23C . 0.96 ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?
C25 C27 . 1.530(6) ?
C25 C28 . 1.541(6) ?
C25 C26 . 1.546(6) ?
C26 H26A . 0.96 ?
C26 H26B . 0.96 ?
C26 H26C . 0.96 ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
C31 C32 . 1.373(6) ?
C31 C36 . 1.403(6) ?
C32 F32 . 1.352(5) ?
C32 C33 . 1.398(6) ?
C33 F33 . 1.340(5) ?
C33 C34 . 1.381(7) ?
C34 F34 . 1.344(5) ?
C34 C35 . 1.376(7) ?
C35 F35 . 1.343(5) ?
C35 C36 . 1.380(6) ?
C36 F36 . 1.343(5) ?
C41 C42 . 1.384(6) ?
C41 C46 . 1.393(5) ?
C42 F42 . 1.358(4) ?
C42 C43 . 1.374(6) ?
C43 F43 . 1.346(4) ?
C43 C44 . 1.369(6) ?
C44 F44 . 1.351(4) ?
C44 C45 . 1.373(6) ?
C45 F45 . 1.343(4) ?
C45 C46 . 1.389(6) ?
C46 F46 . 1.359(4) ?
C51 C56 . 1.431(5) ?
C51 C52 . 1.445(5) ?
C52 C53 . 1.395(5) ?
C52 C57 . 1.562(5) ?
C53 C54 . 1.382(5) ?
C53 H53 . 0.93 ?
C54 C55 . 1.393(6) ?
C54 C61 . 1.527(5) ?
C55 C56 . 1.394(5) ?
C55 H55 . 0.93 ?
C56 C65 . 1.552(5) ?
C57 C58 . 1.538(6) ?
C57 C59 . 1.544(5) ?
C57 C60 . 1.552(6) ?
C58 H58A . 0.96 ?
C58 H58B . 0.96 ?
C58 H58C . 0.96 ?
C59 H59A . 0.96 ?
C59 H59B . 0.96 ?
C59 H59C . 0.96 ?
C60 H60A . 0.96 ?
C60 H60B . 0.96 ?
C60 H60C . 0.96 ?
C61 C62 . 1.527(6) ?
C61 C64 . 1.535(6) ?
C61 C63 . 1.542(5) ?
C62 H62A . 0.96 ?
C62 H62B . 0.96 ?
C62 H62C . 0.96 ?
C63 H63A . 0.96 ?
C63 H63B . 0.96 ?
C63 H63C . 0.96 ?
C64 H64A . 0.96 ?
C64 H64B . 0.96 ?
C64 H64C . 0.96 ?
C65 C66 . 1.532(5) ?
C65 C68 . 1.534(6) ?
C65 C67 . 1.551(6) ?
C66 H66A . 0.96 ?
C66 H66B . 0.96 ?
C66 H66C . 0.96 ?
C67 H67A . 0.96 ?
C67 H67B . 0.96 ?
C67 H67C . 0.96 ?
C68 H68A . 0.96 ?
C68 H68B . 0.96 ?
C68 H68C . 0.96 ?
C71 C76 . 1.380(5) ?
C71 C72 . 1.394(5) ?
C72 F72 . 1.356(4) ?
C72 C73 . 1.373(6) ?
C73 F73 . 1.340(4) ?
C73 C74 . 1.375(6) ?
C74 F74 . 1.336(4) ?
C74 C75 . 1.374(6) ?
C75 F75 . 1.340(5) ?
C75 C76 . 1.390(6) ?
C76 F76 . 1.359(4) ?
C81 C82 . 1.383(5) ?
C81 C86 . 1.391(5) ?
C82 F82 . 1.363(4) ?
C82 C83 . 1.384(5) ?
C83 F83 . 1.350(4) ?
C83 C84 . 1.367(6) ?
C84 F84 . 1.346(4) ?
C84 C85 . 1.372(6) ?
C85 F85 . 1.348(4) ?
C85 C86 . 1.381(6) ?
C86 F86 . 1.355(4) ?
C91 C96 . 1.419(5) ?
C91 C92 . 1.442(5) ?
C92 C93 . 1.381(5) ?
C92 C97 . 1.557(5) ?
C93 C94 . 1.383(5) ?
C93 H93 . 0.93 ?
C94 C95 . 1.382(6) ?
C94 C101 . 1.543(5) ?
C95 C96 . 1.402(6) ?
C95 H95 . 0.93 ?
C96 C105 . 1.565(5) ?
C97 C98 . 1.526(5) ?
C97 C99 . 1.539(5) ?
C97 C100 . 1.544(6) ?
C98 H98A . 0.96 ?
C98 H98B . 0.96 ?
C98 H98C . 0.96 ?
C99 H99A . 0.96 ?
C99 H99B . 0.96 ?
C99 H99C . 0.96 ?
C100 H10A . 0.96 ?
C100 H10B . 0.96 ?
C100 H10C . 0.96 ?
C101 C104 . 1.520(6) ?
C101 C103 . 1.532(6) ?
C101 C102 . 1.542(6) ?
C102 H10D . 0.96 ?
C102 H10E . 0.96 ?
C102 H10F . 0.96 ?
C103 H10G . 0.96 ?
C103 H10H . 0.96 ?
C103 H10I . 0.96 ?
C104 H10J . 0.96 ?
C104 H10K . 0.96 ?
C104 H10L . 0.96 ?
C105 C107 . 1.519(6) ?
C105 C106 . 1.534(6) ?
C105 C108 . 1.555(6) ?
C106 H10M . 0.96 ?
C106 H10N . 0.96 ?
C106 H10O . 0.96 ?
C107 H10P . 0.96 ?
C107 H10Q . 0.96 ?
C107 H10R . 0.96 ?
C108 H10S . 0.96 ?
C108 H10T . 0.96 ?
C108 H10U . 0.96 ?
C111 C116 . 1.382(6) ?
C111 C112 . 1.399(6) ?
C112 F112 . 1.350(5) ?
C112 C113 . 1.377(6) ?
C113 F113 . 1.342(5) ?
C113 C114 . 1.379(7) ?
C114 F114 . 1.340(5) ?
C114 C115 . 1.374(7) ?
C115 F115 . 1.351(5) ?
C115 C116 . 1.384(6) ?
C116 F116 . 1.361(5) ?
C121 C122 . 1.399(6) ?
C121 C126 . 1.401(6) ?
C122 F122 . 1.357(5) ?
C122 C123 . 1.382(6) ?
C123 F123 . 1.343(5) ?
C123 C124 . 1.370(7) ?
C124 F124 . 1.344(5) ?
C124 C125 . 1.380(6) ?
C125 F125 . 1.345(5) ?
C125 C126 . 1.372(6) ?
C126 F126 . 1.348(4) ?
C131 C132 . 1.517(9) ?
C131 H13A . 0.96 ?
C131 H13B . 0.96 ?
C131 H13C . 0.96 ?
C132 C133 . 1.480(9) ?
C132 H13D . 0.97 ?
C132 H13E . 0.97 ?
C133 C134 . 1.485(9) ?
C133 H13F . 0.97 ?
C133 H13G . 0.97 ?
C134 C135 . 1.490(8) ?
C134 H13H . 0.97 ?
C134 H13I . 0.97 ?
C135 H13J . 0.96 ?
C135 H13K . 0.96 ?
C135 H13L . 0.96 ?
C141 C142 . 1.529(13) ?
C141 H14A . 0.96 ?
C141 H14B . 0.96 ?
C141 H14C . 0.96 ?
C142 C143 . 1.529(12) ?
C142 H14D . 0.97 ?
C142 H14E . 0.97 ?
C143 C144 . 1.500(12) ?
C143 H14F . 0.97 ?
C143 H14G . 0.97 ?
C144 C145 . 1.526(13) ?
C144 H14H . 0.97 ?
C144 H14I . 0.97 ?
C145 H14J . 0.96 ?
C145 H14K . 0.96 ?
C145 H14L . 0.96 ?
C151 C152 . 1.514(14) ?
C151 H15A . 0.96 ?
C151 H15B . 0.96 ?
C151 H15C . 0.96 ?
C152 C153 . 1.520(14) ?
C152 H15D . 0.97 ?
C152 H15E . 0.97 ?
C153 C154 . 1.517(13) ?
C153 H15F . 0.97 ?
C153 H15G . 0.97 ?
C154 C155 . 1.518(14) ?
C154 H15H . 0.97 ?
C154 H15I . 0.97 ?
C155 H15J . 0.96 ?
C155 H15K . 0.96 ?
C155 H15L . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C31 B1 C41 . . 112.2(3) ?
C31 B1 C2 . . 118.1(3) ?
C41 B1 C2 . . 107.9(3) ?
C31 B1 P2 . . 99.8(2) ?
C41 B1 P2 . . 118.3(3) ?
C2 B1 P2 . . 100.4(2) ?
C2 C1 P1 . . 112.9(3) ?
C2 C1 H1A . . 109.0 ?
P1 C1 H1A . . 109.0 ?
C2 C1 H1B . . 109.0 ?
P1 C1 H1B . . 109.0 ?
H1A C1 H1B . . 107.8 ?
C11 P1 C1 . . 116.03(17) ?
C11 P1 B3 . . 114.91(18) ?
C1 P1 B3 . . 123.85(18) ?
C11 P1 H1 . . 99.(2) ?
C1 P1 H1 . . 99.(2) ?
B3 P1 H1 . . 95.(2) ?
C71 B2 C4 . . 117.4(3) ?
C71 B2 C81 . . 113.8(3) ?
C4 B2 C81 . . 106.4(3) ?
C71 B2 P3 . . 98.5(2) ?
C4 B2 P3 . . 101.5(3) ?
C81 B2 P3 . . 119.1(3) ?
C1 C2 B1 . . 112.6(3) ?
C1 C2 H2A . . 109.1 ?
B1 C2 H2A . . 109.1 ?
C1 C2 H2B . . 109.1 ?
B1 C2 H2B . . 109.1 ?
H2A C2 H2B . . 107.8 ?
C51 P2 C3 . . 114.59(17) ?
C51 P2 B1 . . 116.54(17) ?
C3 P2 B1 . . 123.99(17) ?
C51 P2 H2 . . 99.1(19) ?
C3 P2 H2 . . 103.(2) ?
B1 P2 H2 . . 90.6(19) ?
C121 B3 C111 . . 115.0(3) ?
C121 B3 C6 . . 105.7(3) ?
C111 B3 C6 . . 115.7(3) ?
C121 B3 P1 . . 118.3(3) ?
C111 B3 P1 . . 99.1(3) ?
C6 B3 P1 . . 102.8(3) ?
C4 C3 P2 . . 112.4(3) ?
C4 C3 H3A . . 109.1 ?
P2 C3 H3A . . 109.1 ?
C4 C3 H3B . . 109.1 ?
P2 C3 H3B . . 109.1 ?
H3A C3 H3B . . 107.9 ?
C5 P3 C91 . . 114.98(17) ?
C5 P3 B2 . . 122.12(17) ?
C91 P3 B2 . . 118.34(17) ?
C5 P3 H3 . . 101.1(15) ?
C91 P3 H3 . . 97.5(15) ?
B2 P3 H3 . . 92.8(15) ?
C3 C4 B2 . . 114.6(3) ?
C3 C4 H4A . . 108.6 ?
B2 C4 H4A . . 108.6 ?
C3 C4 H4B . . 108.6 ?
B2 C4 H4B . . 108.6 ?
H4A C4 H4B . . 107.6 ?
C6 C5 P3 . . 113.4(3) ?
C6 C5 H5A . . 108.9 ?
P3 C5 H5A . . 108.9 ?
C6 C5 H5B . . 108.9 ?
P3 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C5 C6 B3 . . 113.4(3) ?
C5 C6 H6A . . 108.9 ?
B3 C6 H6A . . 108.9 ?
C5 C6 H6B . . 108.9 ?
B3 C6 H6B . . 108.9 ?
H6A C6 H6B . . 107.7 ?
C12 C11 C16 . . 118.4(3) ?
C12 C11 P1 . . 123.0(3) ?
C16 C11 P1 . . 115.3(3) ?
C13 C12 C11 . . 118.5(3) ?
C13 C12 C17 . . 114.2(3) ?
C11 C12 C17 . . 126.8(3) ?
C14 C13 C12 . . 123.4(4) ?
C14 C13 H13 . . 118.3 ?
C12 C13 H13 . . 118.3 ?
C15 C14 C13 . . 116.2(4) ?
C15 C14 C21 . . 121.7(4) ?
C13 C14 C21 . . 121.7(4) ?
C14 C15 C16 . . 124.0(4) ?
C14 C15 H15 . . 118.0 ?
C16 C15 H15 . . 118.0 ?
C15 C16 C11 . . 117.4(4) ?
C15 C16 C25 . . 114.5(3) ?
C11 C16 C25 . . 127.6(3) ?
C20 C17 C18 . . 106.7(3) ?
C20 C17 C19 . . 106.9(3) ?
C18 C17 C19 . . 108.7(3) ?
C20 C17 C12 . . 115.0(3) ?
C18 C17 C12 . . 107.0(3) ?
C19 C17 C12 . . 112.3(3) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C23 C21 C14 . . 108.3(4) ?
C23 C21 C22 . . 109.0(4) ?
C14 C21 C22 . . 112.0(4) ?
C23 C21 C24 . . 109.8(4) ?
C14 C21 C24 . . 110.6(4) ?
C22 C21 C24 . . 107.0(4) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C27 C25 C28 . . 110.7(4) ?
C27 C25 C26 . . 107.5(4) ?
C28 C25 C26 . . 103.5(4) ?
C27 C25 C16 . . 111.5(4) ?
C28 C25 C16 . . 114.7(3) ?
C26 C25 C16 . . 108.3(3) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C32 C31 C36 . . 113.6(3) ?
C32 C31 B1 . . 126.7(3) ?
C36 C31 B1 . . 119.6(3) ?
F32 C32 C31 . . 121.0(3) ?
F32 C32 C33 . . 114.9(4) ?
C31 C32 C33 . . 124.1(4) ?
F33 C33 C34 . . 120.2(4) ?
F33 C33 C32 . . 120.2(4) ?
C34 C33 C32 . . 119.6(4) ?
F34 C34 C35 . . 121.0(4) ?
F34 C34 C33 . . 120.2(4) ?
C35 C34 C33 . . 118.8(4) ?
F35 C35 C34 . . 120.0(4) ?
F35 C35 C36 . . 120.4(4) ?
C34 C35 C36 . . 119.5(4) ?
F36 C36 C35 . . 115.4(3) ?
F36 C36 C31 . . 120.2(3) ?
C35 C36 C31 . . 124.4(4) ?
C42 C41 C46 . . 112.7(3) ?
C42 C41 B1 . . 126.1(3) ?
C46 C41 B1 . . 120.7(3) ?
F42 C42 C43 . . 115.3(3) ?
F42 C42 C41 . . 119.5(3) ?
C43 C42 C41 . . 125.2(3) ?
F43 C43 C44 . . 120.4(3) ?
F43 C43 C42 . . 120.6(3) ?
C44 C43 C42 . . 118.9(4) ?
F44 C44 C43 . . 120.3(4) ?
F44 C44 C45 . . 119.9(3) ?
C43 C44 C45 . . 119.8(3) ?
F45 C45 C44 . . 120.3(3) ?
F45 C45 C46 . . 120.9(3) ?
C44 C45 C46 . . 118.7(3) ?
F46 C46 C45 . . 115.1(3) ?
F46 C46 C41 . . 120.4(3) ?
C45 C46 C41 . . 124.4(4) ?
C56 C51 C52 . . 118.3(3) ?
C56 C51 P2 . . 123.5(3) ?
C52 C51 P2 . . 117.1(3) ?
C53 C52 C51 . . 117.0(3) ?
C53 C52 C57 . . 115.9(3) ?
C51 C52 C57 . . 126.7(3) ?
C54 C53 C52 . . 124.6(4) ?
C54 C53 H53 . . 117.7 ?
C52 C53 H53 . . 117.7 ?
C53 C54 C55 . . 116.5(3) ?
C53 C54 C61 . . 120.3(3) ?
C55 C54 C61 . . 123.0(3) ?
C54 C55 C56 . . 123.1(3) ?
C54 C55 H55 . . 118.5 ?
C56 C55 H55 . . 118.5 ?
C55 C56 C51 . . 118.7(3) ?
C55 C56 C65 . . 116.4(3) ?
C51 C56 C65 . . 124.5(3) ?
C58 C57 C59 . . 104.8(3) ?
C58 C57 C60 . . 112.3(3) ?
C59 C57 C60 . . 103.7(3) ?
C58 C57 C52 . . 113.5(3) ?
C59 C57 C52 . . 110.6(3) ?
C60 C57 C52 . . 111.3(3) ?
C57 C58 H58A . . 109.5 ?
C57 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C57 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C57 C59 H59A . . 109.5 ?
C57 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C57 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C57 C60 H60A . . 109.5 ?
C57 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C57 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C62 C61 C54 . . 108.9(3) ?
C62 C61 C64 . . 108.4(3) ?
C54 C61 C64 . . 112.4(3) ?
C62 C61 C63 . . 109.1(3) ?
C54 C61 C63 . . 110.2(3) ?
C64 C61 C63 . . 107.8(3) ?
C61 C62 H62A . . 109.5 ?
C61 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C61 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C61 C63 H63A . . 109.5 ?
C61 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C61 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
C61 C64 H64A . . 109.5 ?
C61 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C61 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
C66 C65 C68 . . 106.0(3) ?
C66 C65 C67 . . 110.1(3) ?
C68 C65 C67 . . 106.0(3) ?
C66 C65 C56 . . 113.6(3) ?
C68 C65 C56 . . 113.5(3) ?
C67 C65 C56 . . 107.4(3) ?
C65 C66 H66A . . 109.5 ?
C65 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
C65 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C65 C67 H67A . . 109.5 ?
C65 C67 H67B . . 109.5 ?
H67A C67 H67B . . 109.5 ?
C65 C67 H67C . . 109.5 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
C65 C68 H68A . . 109.5 ?
C65 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C65 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C76 C71 C72 . . 112.9(3) ?
C76 C71 B2 . . 125.7(3) ?
C72 C71 B2 . . 121.3(3) ?
F72 C72 C73 . . 115.3(3) ?
F72 C72 C71 . . 119.8(3) ?
C73 C72 C71 . . 124.9(3) ?
F73 C73 C72 . . 121.0(3) ?
F73 C73 C74 . . 119.7(3) ?
C72 C73 C74 . . 119.3(4) ?
F74 C74 C75 . . 120.7(3) ?
F74 C74 C73 . . 120.3(4) ?
C75 C74 C73 . . 119.0(4) ?
F75 C75 C74 . . 119.8(3) ?
F75 C75 C76 . . 120.9(4) ?
C74 C75 C76 . . 119.4(4) ?
F76 C76 C71 . . 120.7(3) ?
F76 C76 C75 . . 114.9(3) ?
C71 C76 C75 . . 124.4(4) ?
C82 C81 C86 . . 112.5(3) ?
C82 C81 B2 . . 125.0(3) ?
C86 C81 B2 . . 122.2(3) ?
F82 C82 C81 . . 119.7(3) ?
F82 C82 C83 . . 115.2(3) ?
C81 C82 C83 . . 125.1(4) ?
F83 C83 C84 . . 120.4(3) ?
F83 C83 C82 . . 120.4(3) ?
C84 C83 C82 . . 119.2(3) ?
F84 C84 C83 . . 120.7(3) ?
F84 C84 C85 . . 120.5(4) ?
C83 C84 C85 . . 118.8(4) ?
F85 C85 C84 . . 119.7(3) ?
F85 C85 C86 . . 120.5(3) ?
C84 C85 C86 . . 119.8(4) ?
F86 C86 C85 . . 115.5(3) ?
F86 C86 C81 . . 120.1(3) ?
C85 C86 C81 . . 124.4(4) ?
C96 C91 C92 . . 117.9(3) ?
C96 C91 P3 . . 117.8(3) ?
C92 C91 P3 . . 122.9(3) ?
C93 C92 C91 . . 118.1(3) ?
C93 C92 C97 . . 118.3(3) ?
C91 C92 C97 . . 123.0(3) ?
C92 C93 C94 . . 124.2(4) ?
C92 C93 H93 . . 117.9 ?
C94 C93 H93 . . 117.9 ?
C95 C94 C93 . . 115.9(3) ?
C95 C94 C101 . . 122.2(3) ?
C93 C94 C101 . . 121.8(3) ?
C94 C95 C96 . . 124.1(3) ?
C94 C95 H95 . . 118.0 ?
C96 C95 H95 . . 118.0 ?
C95 C96 C91 . . 117.7(3) ?
C95 C96 C105 . . 114.8(3) ?
C91 C96 C105 . . 127.1(3) ?
C98 C97 C99 . . 109.8(3) ?
C98 C97 C100 . . 107.1(3) ?
C99 C97 C100 . . 105.5(3) ?
C98 C97 C92 . . 112.3(3) ?
C99 C97 C92 . . 108.8(3) ?
C100 C97 C92 . . 113.0(3) ?
C97 C98 H98A . . 109.5 ?
C97 C98 H98B . . 109.5 ?
H98A C98 H98B . . 109.5 ?
C97 C98 H98C . . 109.5 ?
H98A C98 H98C . . 109.5 ?
H98B C98 H98C . . 109.5 ?
C97 C99 H99A . . 109.5 ?
C97 C99 H99B . . 109.5 ?
H99A C99 H99B . . 109.5 ?
C97 C99 H99C . . 109.5 ?
H99A C99 H99C . . 109.5 ?
H99B C99 H99C . . 109.5 ?
C97 C100 H10A . . 109.5 ?
C97 C100 H10B . . 109.5 ?
H10A C100 H10B . . 109.5 ?
C97 C100 H10C . . 109.5 ?
H10A C100 H10C . . 109.5 ?
H10B C100 H10C . . 109.5 ?
C104 C101 C103 . . 108.3(3) ?
C104 C101 C102 . . 108.6(4) ?
C103 C101 C102 . . 108.5(4) ?
C104 C101 C94 . . 108.8(3) ?
C103 C101 C94 . . 112.5(3) ?
C102 C101 C94 . . 110.2(3) ?
C101 C102 H10D . . 109.5 ?
C101 C102 H10E . . 109.5 ?
H10D C102 H10E . . 109.5 ?
C101 C102 H10F . . 109.5 ?
H10D C102 H10F . . 109.5 ?
H10E C102 H10F . . 109.5 ?
C101 C103 H10G . . 109.5 ?
C101 C103 H10H . . 109.5 ?
H10G C103 H10H . . 109.5 ?
C101 C103 H10I . . 109.5 ?
H10G C103 H10I . . 109.5 ?
H10H C103 H10I . . 109.5 ?
C101 C104 H10J . . 109.5 ?
C101 C104 H10K . . 109.5 ?
H10J C104 H10K . . 109.5 ?
C101 C104 H10L . . 109.5 ?
H10J C104 H10L . . 109.5 ?
H10K C104 H10L . . 109.5 ?
C107 C105 C106 . . 111.3(4) ?
C107 C105 C108 . . 106.3(4) ?
C106 C105 C108 . . 103.8(4) ?
C107 C105 C96 . . 113.3(3) ?
C106 C105 C96 . . 112.6(3) ?
C108 C105 C96 . . 108.8(3) ?
C105 C106 H10M . . 109.5 ?
C105 C106 H10N . . 109.5 ?
H10M C106 H10N . . 109.5 ?
C105 C106 H10O . . 109.5 ?
H10M C106 H10O . . 109.5 ?
H10N C106 H10O . . 109.5 ?
C105 C107 H10P . . 109.5 ?
C105 C107 H10Q . . 109.5 ?
H10P C107 H10Q . . 109.5 ?
C105 C107 H10R . . 109.5 ?
H10P C107 H10R . . 109.5 ?
H10Q C107 H10R . . 109.5 ?
C105 C108 H10S . . 109.5 ?
C105 C108 H10T . . 109.5 ?
H10S C108 H10T . . 109.5 ?
C105 C108 H10U . . 109.5 ?
H10S C108 H10U . . 109.5 ?
H10T C108 H10U . . 109.5 ?
C116 C111 C112 . . 112.3(4) ?
C116 C111 B3 . . 124.7(3) ?
C112 C111 B3 . . 123.0(3) ?
F112 C112 C113 . . 115.4(3) ?
F112 C112 C111 . . 119.9(3) ?
C113 C112 C111 . . 124.7(4) ?
F113 C113 C112 . . 121.0(4) ?
F113 C113 C114 . . 119.2(4) ?
C112 C113 C114 . . 119.7(4) ?
F114 C114 C115 . . 121.1(4) ?
F114 C114 C113 . . 120.4(4) ?
C115 C114 C113 . . 118.4(4) ?
F115 C115 C114 . . 119.8(4) ?
F115 C115 C116 . . 120.6(4) ?
C114 C115 C116 . . 119.6(4) ?
F116 C116 C111 . . 120.1(4) ?
F116 C116 C115 . . 114.8(4) ?
C111 C116 C115 . . 125.1(4) ?
C122 C121 C126 . . 112.1(4) ?
C122 C121 B3 . . 124.8(4) ?
C126 C121 B3 . . 122.1(3) ?
F122 C122 C123 . . 115.4(4) ?
F122 C122 C121 . . 120.3(3) ?
C123 C122 C121 . . 124.3(4) ?
F123 C123 C124 . . 120.1(4) ?
F123 C123 C122 . . 120.1(4) ?
C124 C123 C122 . . 119.8(4) ?
F124 C124 C123 . . 120.3(4) ?
F124 C124 C125 . . 120.6(4) ?
C123 C124 C125 . . 119.1(4) ?
F125 C125 C126 . . 120.8(4) ?
F125 C125 C124 . . 120.0(4) ?
C126 C125 C124 . . 119.2(4) ?
F126 C126 C125 . . 115.9(3) ?
F126 C126 C121 . . 118.9(3) ?
C125 C126 C121 . . 125.2(4) ?
C132 C131 H13A . . 109.5 ?
C132 C131 H13B . . 109.5 ?
H13A C131 H13B . . 109.5 ?
C132 C131 H13C . . 109.5 ?
H13A C131 H13C . . 109.5 ?
H13B C131 H13C . . 109.5 ?
C133 C132 C131 . . 112.7(6) ?
C133 C132 H13D . . 109.0 ?
C131 C132 H13D . . 109.0 ?
C133 C132 H13E . . 109.0 ?
C131 C132 H13E . . 109.0 ?
H13D C132 H13E . . 107.8 ?
C132 C133 C134 . . 116.9(5) ?
C132 C133 H13F . . 108.1 ?
C134 C133 H13F . . 108.1 ?
C132 C133 H13G . . 108.1 ?
C134 C133 H13G . . 108.1 ?
H13F C133 H13G . . 107.3 ?
C133 C134 C135 . . 114.9(5) ?
C133 C134 H13H . . 108.5 ?
C135 C134 H13H . . 108.5 ?
C133 C134 H13I . . 108.5 ?
C135 C134 H13I . . 108.5 ?
H13H C134 H13I . . 107.5 ?
C134 C135 H13J . . 109.5 ?
C134 C135 H13K . . 109.5 ?
H13J C135 H13K . . 109.5 ?
C134 C135 H13L . . 109.5 ?
H13J C135 H13L . . 109.5 ?
H13K C135 H13L . . 109.5 ?
C142 C141 H14A . . 109.5 ?
C142 C141 H14B . . 109.5 ?
H14A C141 H14B . . 109.5 ?
C142 C141 H14C . . 109.5 ?
H14A C141 H14C . . 109.5 ?
H14B C141 H14C . . 109.5 ?
C143 C142 C141 . . 116.9(11) ?
C143 C142 H14D . . 108.1 ?
C141 C142 H14D . . 108.1 ?
C143 C142 H14E . . 108.1 ?
C141 C142 H14E . . 108.1 ?
H14D C142 H14E . . 107.3 ?
C144 C143 C142 . . 116.1(12) ?
C144 C143 H14F . . 108.3 ?
C142 C143 H14F . . 108.3 ?
C144 C143 H14G . . 108.3 ?
C142 C143 H14G . . 108.3 ?
H14F C143 H14G . . 107.4 ?
C143 C144 C145 . . 112.0(13) ?
C143 C144 H14H . . 109.2 ?
C145 C144 H14H . . 109.2 ?
C143 C144 H14I . . 109.2 ?
C145 C144 H14I . . 109.2 ?
H14H C144 H14I . . 107.9 ?
C144 C145 H14J . . 109.5 ?
C144 C145 H14K . . 109.5 ?
H14J C145 H14K . . 109.5 ?
C144 C145 H14L . . 109.5 ?
H14J C145 H14L . . 109.5 ?
H14K C145 H14L . . 109.5 ?
C152 C151 H15A . . 109.5 ?
C152 C151 H15B . . 109.5 ?
H15A C151 H15B . . 109.5 ?
C152 C151 H15C . . 109.5 ?
H15A C151 H15C . . 109.5 ?
H15B C151 H15C . . 109.5 ?
C151 C152 C153 . . 129.(2) ?
C151 C152 H15D . . 105.1 ?
C153 C152 H15D . . 105.1 ?
C151 C152 H15E . . 105.1 ?
C153 C152 H15E . . 105.1 ?
H15D C152 H15E . . 105.9 ?
C154 C153 C152 . . 109.5(15) ?
C154 C153 H15F . . 109.8 ?
C152 C153 H15F . . 109.8 ?
C154 C153 H15G . . 109.8 ?
C152 C153 H15G . . 109.8 ?
H15F C153 H15G . . 108.2 ?
C153 C154 C155 . . 109.9(15) ?
C153 C154 H15H . . 109.7 ?
C155 C154 H15H . . 109.7 ?
C153 C154 H15I . . 109.7 ?
C155 C154 H15I . . 109.7 ?
H15H C154 H15I . . 108.2 ?
C154 C155 H15J . . 109.5 ?
C154 C155 H15K . . 109.5 ?
H15J C155 H15K . . 109.5 ?
C154 C155 H15L . . 109.5 ?
H15J C155 H15L . . 109.5 ?
H15K C155 H15L . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 P1 C11 . . . . -152.1(3) ?
C2 C1 P1 B3 . . . . 54.8(3) ?
P1 C1 C2 B1 . . . . -166.6(3) ?
C31 B1 C2 C1 . . . . -74.2(4) ?
C41 B1 C2 C1 . . . . 54.2(4) ?
P2 B1 C2 C1 . . . . 178.7(3) ?
C51 P2 C3 C4 . . . . -157.7(2) ?
B1 P2 C3 C4 . . . . 48.0(3) ?
P2 C3 C4 B2 . . . . -172.2(2) ?
C71 B2 C4 C3 . . . . -64.3(4) ?
C81 B2 C4 C3 . . . . 64.4(4) ?
P3 B2 C4 C3 . . . . -170.3(3) ?
C91 P3 C5 C6 . . . . -158.9(3) ?
B2 P3 C5 C6 . . . . 45.4(4) ?
P3 C5 C6 B3 . . . . -177.7(3) ?
C121 B3 C6 C5 . . . . 66.1(4) ?
C111 B3 C6 C5 . . . . -62.3(4) ?
P1 B3 C6 C5 . . . . -169.2(3) ?
C1 P1 C11 C12 . . . . -93.8(3) ?
B3 P1 C11 C12 . . . . 61.7(4) ?
C1 P1 C11 C16 . . . . 106.9(3) ?
B3 P1 C11 C16 . . . . -97.6(3) ?
C16 C11 C12 C13 . . . . 13.9(6) ?
P1 C11 C12 C13 . . . . -144.7(3) ?
C16 C11 C12 C17 . . . . -158.2(4) ?
P1 C11 C12 C17 . . . . 43.1(5) ?
C11 C12 C13 C14 . . . . -2.0(6) ?
C17 C12 C13 C14 . . . . 171.1(4) ?
C12 C13 C14 C15 . . . . -8.2(6) ?
C12 C13 C14 C21 . . . . 178.5(4) ?
C13 C14 C15 C16 . . . . 6.5(6) ?
C21 C14 C15 C16 . . . . 179.8(4) ?
C14 C15 C16 C11 . . . . 5.1(6) ?
C14 C15 C16 C25 . . . . -167.8(4) ?
C12 C11 C16 C15 . . . . -15.3(5) ?
P1 C11 C16 C15 . . . . 144.9(3) ?
C12 C11 C16 C25 . . . . 156.6(4) ?
P1 C11 C16 C25 . . . . -43.2(5) ?
C13 C12 C17 C20 . . . . -175.5(4) ?
C11 C12 C17 C20 . . . . -3.0(6) ?
C13 C12 C17 C18 . . . . -57.2(4) ?
C11 C12 C17 C18 . . . . 115.3(4) ?
C13 C12 C17 C19 . . . . 62.0(5) ?
C11 C12 C17 C19 . . . . -125.6(4) ?
C15 C14 C21 C23 . . . . -76.5(5) ?
C13 C14 C21 C23 . . . . 96.5(5) ?
C15 C14 C21 C22 . . . . 163.2(4) ?
C13 C14 C21 C22 . . . . -23.8(6) ?
C15 C14 C21 C24 . . . . 43.9(6) ?
C13 C14 C21 C24 . . . . -143.1(4) ?
C15 C16 C25 C27 . . . . -78.3(5) ?
C11 C16 C25 C27 . . . . 109.6(5) ?
C15 C16 C25 C28 . . . . 154.8(4) ?
C11 C16 C25 C28 . . . . -17.3(6) ?
C15 C16 C25 C26 . . . . 39.8(5) ?
C11 C16 C25 C26 . . . . -132.3(4) ?
C41 B1 C31 C32 . . . . -132.9(4) ?
C2 B1 C31 C32 . . . . -6.5(5) ?
P2 B1 C31 C32 . . . . 101.0(4) ?
C41 B1 C31 C36 . . . . 45.2(5) ?
C2 B1 C31 C36 . . . . 171.5(3) ?
P2 B1 C31 C36 . . . . -81.0(3) ?
C36 C31 C32 F32 . . . . -177.9(3) ?
B1 C31 C32 F32 . . . . 0.2(6) ?
C36 C31 C32 C33 . . . . 0.8(5) ?
B1 C31 C32 C33 . . . . 178.9(4) ?
F32 C32 C33 F33 . . . . -1.5(5) ?
C31 C32 C33 F33 . . . . 179.8(4) ?
F32 C32 C33 C34 . . . . 177.7(3) ?
C31 C32 C33 C34 . . . . -1.0(6) ?
F33 C33 C34 F34 . . . . 1.0(6) ?
C32 C33 C34 F34 . . . . -178.3(4) ?
F33 C33 C34 C35 . . . . 179.5(4) ?
C32 C33 C34 C35 . . . . 0.2(6) ?
F34 C34 C35 F35 . . . . 0.7(6) ?
C33 C34 C35 F35 . . . . -177.7(4) ?
F34 C34 C35 C36 . . . . 179.2(4) ?
C33 C34 C35 C36 . . . . 0.7(6) ?
F35 C35 C36 F36 . . . . 0.0(5) ?
C34 C35 C36 F36 . . . . -178.5(3) ?
F35 C35 C36 C31 . . . . 177.5(3) ?
C34 C35 C36 C31 . . . . -1.0(6) ?
C32 C31 C36 F36 . . . . 177.6(3) ?
B1 C31 C36 F36 . . . . -0.7(5) ?
C32 C31 C36 C35 . . . . 0.2(5) ?
B1 C31 C36 C35 . . . . -178.0(3) ?
C31 B1 C41 C42 . . . . -148.2(4) ?
C2 B1 C41 C42 . . . . 80.1(4) ?
P2 B1 C41 C42 . . . . -32.8(5) ?
C31 B1 C41 C46 . . . . 40.0(5) ?
C2 B1 C41 C46 . . . . -91.7(4) ?
P2 B1 C41 C46 . . . . 155.3(3) ?
C46 C41 C42 F42 . . . . 173.4(3) ?
B1 C41 C42 F42 . . . . 1.0(6) ?
C46 C41 C42 C43 . . . . -5.5(6) ?
B1 C41 C42 C43 . . . . -177.9(4) ?
F42 C42 C43 F43 . . . . 3.1(5) ?
C41 C42 C43 F43 . . . . -178.0(4) ?
F42 C42 C43 C44 . . . . -173.7(3) ?
C41 C42 C43 C44 . . . . 5.2(6) ?
F43 C43 C44 F44 . . . . 0.3(6) ?
C42 C43 C44 F44 . . . . 177.1(3) ?
F43 C43 C44 C45 . . . . -177.6(3) ?
C42 C43 C44 C45 . . . . -0.8(6) ?
F44 C44 C45 F45 . . . . -1.3(6) ?
C43 C44 C45 F45 . . . . 176.7(3) ?
F44 C44 C45 C46 . . . . 179.5(3) ?
C43 C44 C45 C46 . . . . -2.5(6) ?
F45 C45 C46 F46 . . . . -0.5(5) ?
C44 C45 C46 F46 . . . . 178.7(3) ?
F45 C45 C46 C41 . . . . -177.2(4) ?
C44 C45 C46 C41 . . . . 2.0(6) ?
C42 C41 C46 F46 . . . . -174.7(3) ?
B1 C41 C46 F46 . . . . -1.9(5) ?
C42 C41 C46 C45 . . . . 1.8(6) ?
B1 C41 C46 C45 . . . . 174.6(4) ?
C3 P2 C51 C56 . . . . -75.6(3) ?
B1 P2 C51 C56 . . . . 80.7(3) ?
C3 P2 C51 C52 . . . . 116.8(3) ?
B1 P2 C51 C52 . . . . -86.9(3) ?
C56 C51 C52 C53 . . . . -15.0(5) ?
P2 C51 C52 C53 . . . . 153.3(3) ?
C56 C51 C52 C57 . . . . 157.3(4) ?
P2 C51 C52 C57 . . . . -34.4(5) ?
C51 C52 C53 C54 . . . . 6.9(6) ?
C57 C52 C53 C54 . . . . -166.2(4) ?
C52 C53 C54 C55 . . . . 4.0(6) ?
C52 C53 C54 C61 . . . . 179.9(4) ?
C53 C54 C55 C56 . . . . -6.9(5) ?
C61 C54 C55 C56 . . . . 177.3(3) ?
C54 C55 C56 C51 . . . . -1.3(6) ?
C54 C55 C56 C65 . . . . 172.2(3) ?
C52 C51 C56 C55 . . . . 12.5(5) ?
P2 C51 C56 C55 . . . . -155.0(3) ?
C52 C51 C56 C65 . . . . -160.5(3) ?
P2 C51 C56 C65 . . . . 32.1(5) ?
C53 C52 C57 C58 . . . . -97.3(4) ?
C51 C52 C57 C58 . . . . 90.4(5) ?
C53 C52 C57 C59 . . . . 20.2(5) ?
C51 C52 C57 C59 . . . . -152.1(4) ?
C53 C52 C57 C60 . . . . 134.9(4) ?
C51 C52 C57 C60 . . . . -37.5(5) ?
C53 C54 C61 C62 . . . . 72.5(4) ?
C55 C54 C61 C62 . . . . -111.9(4) ?
C53 C54 C61 C64 . . . . -167.4(4) ?
C55 C54 C61 C64 . . . . 8.3(5) ?
C53 C54 C61 C63 . . . . -47.2(5) ?
C55 C54 C61 C63 . . . . 128.5(4) ?
C55 C56 C65 C66 . . . . 126.9(4) ?
C51 C56 C65 C66 . . . . -60.0(5) ?
C55 C56 C65 C68 . . . . 5.7(5) ?
C51 C56 C65 C68 . . . . 178.8(4) ?
C55 C56 C65 C67 . . . . -111.1(4) ?
C51 C56 C65 C67 . . . . 62.0(4) ?
C4 B2 C71 C76 . . . . -16.1(6) ?
C81 B2 C71 C76 . . . . -141.2(4) ?
P3 B2 C71 C76 . . . . 91.6(4) ?
C4 B2 C71 C72 . . . . 164.2(3) ?
C81 B2 C71 C72 . . . . 39.0(5) ?
P3 B2 C71 C72 . . . . -88.1(4) ?
C76 C71 C72 F72 . . . . -180.0(3) ?
B2 C71 C72 F72 . . . . -0.2(5) ?
C76 C71 C72 C73 . . . . 2.3(6) ?
B2 C71 C72 C73 . . . . -177.9(4) ?
F72 C72 C73 F73 . . . . -3.7(5) ?
C71 C72 C73 F73 . . . . 174.1(3) ?
F72 C72 C73 C74 . . . . 178.5(3) ?
C71 C72 C73 C74 . . . . -3.7(6) ?
F73 C73 C74 F74 . . . . 2.6(6) ?
C72 C73 C74 F74 . . . . -179.6(4) ?
F73 C73 C74 C75 . . . . -175.0(4) ?
C72 C73 C74 C75 . . . . 2.9(6) ?
F74 C74 C75 F75 . . . . 1.9(6) ?
C73 C74 C75 F75 . . . . 179.4(4) ?
F74 C74 C75 C76 . . . . -178.6(4) ?
C73 C74 C75 C76 . . . . -1.0(6) ?
C72 C71 C76 F76 . . . . -179.0(3) ?
B2 C71 C76 F76 . . . . 1.2(6) ?
C72 C71 C76 C75 . . . . -0.3(6) ?
B2 C71 C76 C75 . . . . 180.0(4) ?
F75 C75 C76 F76 . . . . -1.9(6) ?
C74 C75 C76 F76 . . . . 178.6(4) ?
F75 C75 C76 C71 . . . . 179.3(4) ?
C74 C75 C76 C71 . . . . -0.3(6) ?
C71 B2 C81 C82 . . . . -152.7(4) ?
C4 B2 C81 C82 . . . . 76.5(4) ?
P3 B2 C81 C82 . . . . -37.2(5) ?
C71 B2 C81 C86 . . . . 34.0(5) ?
C4 B2 C81 C86 . . . . -96.8(4) ?
P3 B2 C81 C86 . . . . 149.5(3) ?
C86 C81 C82 F82 . . . . 174.2(3) ?
B2 C81 C82 F82 . . . . 0.3(5) ?
C86 C81 C82 C83 . . . . -4.7(6) ?
B2 C81 C82 C83 . . . . -178.6(4) ?
F82 C82 C83 F83 . . . . 4.0(5) ?
C81 C82 C83 F83 . . . . -177.0(3) ?
F82 C82 C83 C84 . . . . -175.7(3) ?
C81 C82 C83 C84 . . . . 3.3(6) ?
F83 C83 C84 F84 . . . . -1.1(6) ?
C82 C83 C84 F84 . . . . 178.6(3) ?
F83 C83 C84 C85 . . . . -179.0(3) ?
C82 C83 C84 C85 . . . . 0.7(6) ?
F84 C84 C85 F85 . . . . 0.1(6) ?
C83 C84 C85 F85 . . . . 178.0(4) ?
F84 C84 C85 C86 . . . . 179.4(4) ?
C83 C84 C85 C86 . . . . -2.7(6) ?
F85 C85 C86 F86 . . . . -1.6(5) ?
C84 C85 C86 F86 . . . . 179.2(3) ?
F85 C85 C86 C81 . . . . -179.7(4) ?
C84 C85 C86 C81 . . . . 1.1(6) ?
C82 C81 C86 F86 . . . . -175.5(3) ?
B2 C81 C86 F86 . . . . -1.4(6) ?
C82 C81 C86 C85 . . . . 2.5(6) ?
B2 C81 C86 C85 . . . . 176.6(4) ?
C5 P3 C91 C96 . . . . 111.3(3) ?
B2 P3 C91 C96 . . . . -92.1(3) ?
C5 P3 C91 C92 . . . . -82.6(3) ?
B2 P3 C91 C92 . . . . 74.0(4) ?
C96 C91 C92 C93 . . . . 14.2(5) ?
P3 C91 C92 C93 . . . . -152.0(3) ?
C96 C91 C92 C97 . . . . -157.2(3) ?
P3 C91 C92 C97 . . . . 36.6(5) ?
C91 C92 C93 C94 . . . . -2.2(6) ?
C97 C92 C93 C94 . . . . 169.6(3) ?
C92 C93 C94 C95 . . . . -7.5(6) ?
C92 C93 C94 C101 . . . . 176.3(4) ?
C93 C94 C95 C96 . . . . 5.3(6) ?
C101 C94 C95 C96 . . . . -178.5(4) ?
C94 C95 C96 C91 . . . . 6.5(6) ?
C94 C95 C96 C105 . . . . -167.1(4) ?
C92 C91 C96 C95 . . . . -16.1(5) ?
P3 C91 C96 C95 . . . . 150.8(3) ?
C92 C91 C96 C105 . . . . 156.6(4) ?
P3 C91 C96 C105 . . . . -36.5(5) ?
C93 C92 C97 C98 . . . . 121.4(4) ?
C91 C92 C97 C98 . . . . -67.2(5) ?
C93 C92 C97 C99 . . . . -116.7(4) ?
C91 C92 C97 C99 . . . . 54.7(4) ?
C93 C92 C97 C100 . . . . 0.1(5) ?
C91 C92 C97 C100 . . . . 171.5(3) ?
C95 C94 C101 C104 . . . . 107.5(4) ?
C93 C94 C101 C104 . . . . -76.5(5) ?
C95 C94 C101 C103 . . . . -12.5(5) ?
C93 C94 C101 C103 . . . . 163.5(4) ?
C95 C94 C101 C102 . . . . -133.6(4) ?
C93 C94 C101 C102 . . . . 42.4(5) ?
C95 C96 C105 C107 . . . . -88.4(4) ?
C91 C96 C105 C107 . . . . 98.7(5) ?
C95 C96 C105 C106 . . . . 144.1(4) ?
C91 C96 C105 C106 . . . . -28.7(5) ?
C95 C96 C105 C108 . . . . 29.6(5) ?
C91 C96 C105 C108 . . . . -143.2(4) ?
C121 B3 C111 C116 . . . . -144.2(4) ?
C6 B3 C111 C116 . . . . -20.5(6) ?
P1 B3 C111 C116 . . . . 88.5(4) ?
C121 B3 C111 C112 . . . . 33.6(5) ?
C6 B3 C111 C112 . . . . 157.3(4) ?
P1 B3 C111 C112 . . . . -93.7(4) ?
C116 C111 C112 F112 . . . . -178.4(3) ?
B3 C111 C112 F112 . . . . 3.5(6) ?
C116 C111 C112 C113 . . . . 4.3(6) ?
B3 C111 C112 C113 . . . . -173.8(4) ?
F112 C112 C113 F113 . . . . -0.3(6) ?
C111 C112 C113 F113 . . . . 177.1(4) ?
F112 C112 C113 C114 . . . . -178.6(4) ?
C111 C112 C113 C114 . . . . -1.2(7) ?
F113 C113 C114 F114 . . . . 1.7(6) ?
C112 C113 C114 F114 . . . . -180.0(4) ?
F113 C113 C114 C115 . . . . 179.4(4) ?
C112 C113 C114 C115 . . . . -2.2(6) ?
F114 C114 C115 F115 . . . . -2.6(6) ?
C113 C114 C115 F115 . . . . 179.7(4) ?
F114 C114 C115 C116 . . . . 179.9(4) ?
C113 C114 C115 C116 . . . . 2.2(6) ?
C112 C111 C116 F116 . . . . 176.4(3) ?
B3 C111 C116 F116 . . . . -5.6(6) ?
C112 C111 C116 C115 . . . . -4.4(6) ?
B3 C111 C116 C115 . . . . 173.6(4) ?
F115 C115 C116 F116 . . . . 3.1(6) ?
C114 C115 C116 F116 . . . . -179.4(4) ?
F115 C115 C116 C111 . . . . -176.1(4) ?
C114 C115 C116 C111 . . . . 1.4(7) ?
C111 B3 C121 C122 . . . . 31.1(5) ?
C6 B3 C121 C122 . . . . -97.7(4) ?
P1 B3 C121 C122 . . . . 147.9(3) ?
C111 B3 C121 C126 . . . . -161.1(3) ?
C6 B3 C121 C126 . . . . 70.1(4) ?
P1 B3 C121 C126 . . . . -44.3(5) ?
C126 C121 C122 F122 . . . . -173.5(3) ?
B3 C121 C122 F122 . . . . -4.7(6) ?
C126 C121 C122 C123 . . . . 6.1(6) ?
B3 C121 C122 C123 . . . . 175.0(4) ?
F122 C122 C123 F123 . . . . -1.8(6) ?
C121 C122 C123 F123 . . . . 178.5(4) ?
F122 C122 C123 C124 . . . . 175.6(4) ?
C121 C122 C123 C124 . . . . -4.1(7) ?
F123 C123 C124 F124 . . . . -0.3(6) ?
C122 C123 C124 F124 . . . . -177.7(4) ?
F123 C123 C124 C125 . . . . 178.4(4) ?
C122 C123 C124 C125 . . . . 0.9(6) ?
F124 C124 C125 F125 . . . . 0.5(6) ?
C123 C124 C125 F125 . . . . -178.1(4) ?
F124 C124 C125 C126 . . . . 178.1(4) ?
C123 C124 C125 C126 . . . . -0.6(6) ?
F125 C125 C126 F126 . . . . 2.3(5) ?
C124 C125 C126 F126 . . . . -175.3(3) ?
F125 C125 C126 C121 . . . . -179.2(3) ?
C124 C125 C126 C121 . . . . 3.3(6) ?
C122 C121 C126 F126 . . . . 172.7(3) ?
B3 C121 C126 F126 . . . . 3.6(5) ?
C122 C121 C126 C125 . . . . -5.8(6) ?
B3 C121 C126 C125 . . . . -175.0(4) ?
C131 C132 C133 C134 . . . . 56.3(8) ?
C132 C133 C134 C135 . . . . 58.7(8) ?
C141 C142 C143 C144 . . . . 64.(2) ?
C142 C143 C144 C145 . . . . -170.3(15) ?
C151 C152 C153 C154 . . . . -63.(4) ?
C152 C153 C154 C155 . . . . 175.5(19) ?


####################################################################### 
# 
# 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_erk9778
_database_code_depnum_ccdc_archive 'CCDC 2054476'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2019.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H6 B F15 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         646.12

_chemical_melting_point          ?

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

_cell_length_a                   12.4022(2)
_cell_length_b                   12.8441(2)
_cell_length_c                   15.9843(3)
_cell_angle_alpha                87.8420(10)
_cell_angle_beta                 87.6030(10)
_cell_angle_gamma                79.3800(10)
_cell_volume                     2499.25(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      3.4358
_cell_measurement_theta_max      26.7297
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.066
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272

_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 Bruker AXS area detector scaling and absorption correction.
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo Ims'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            49237
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

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

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

_reflns_number_total             10393
_reflns_number_gt                9046
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0982
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         10393
_refine_ls_number_parameters     848
_refine_ls_number_restraints     111
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+1.7552P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'APEX3 v2019.1-0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1A 0.34995(14) 0.26366(14) 0.38403(10) 0.0222(3) Uani d . . . 1.0 . .
O O1A 0.42198(9) 0.22193(9) 0.30595(7) 0.0245(2) Uani d . . . 1.0 . .
O O2A 0.51084(9) 0.34506(9) 0.34359(7) 0.0279(2) Uani d . . . 1.0 . .
C C1A 0.41783(13) 0.35785(13) 0.40801(10) 0.0243(3) Uani d . . . 1.0 . .
H H1A 0.447707 0.342753 0.465232 0.029 Uiso calc U . R 1.0 . .
C C2A 0.50186(13) 0.26974(13) 0.29398(10) 0.0256(3) Uani d . . . 1.0 . .
C C11A 0.58344(14) 0.24162(13) 0.22640(11) 0.0307(4) Uani d . . . 1.0 . .
C C12A 0.57091(16) 0.16030(14) 0.17394(12) 0.0362(4) Uani d . . . 1.0 . .
H H12A 0.510855 0.124287 0.182936 0.043 Uiso calc U . R 1.0 . .
C C13A 0.64707(19) 0.13252(16) 0.10847(14) 0.0472(5) Uani d . . . 1.0 . .
H H13A 0.639378 0.077546 0.072278 0.057 Uiso calc U . R 1.0 . .
C C14A 0.7338(2) 0.18558(18) 0.09665(16) 0.0558(6) Uani d . . . 1.0 . .
H H14A 0.785734 0.16671 0.051903 0.067 Uiso calc U . R 1.0 . .
C C15A 0.74665(18) 0.26582(19) 0.14873(16) 0.0545(6) Uani d . . . 1.0 . .
H H15A 0.807378 0.300913 0.139653 0.065 Uiso calc U . R 1.0 . .
C C16A 0.67099(16) 0.29539(16) 0.21438(14) 0.0411(5) Uani d . . . 1.0 . .
H H16A 0.67891 0.350814 0.25005 0.049 Uiso calc U . R 1.0 . .
C C21A 0.35673(12) 0.16226(12) 0.44958(9) 0.0208(3) Uani d . . . 1.0 . .
C C22A 0.38050(13) 0.15937(12) 0.53375(10) 0.0232(3) Uani d . . . 1.0 . .
C C23A 0.38668(13) 0.06923(13) 0.58526(10) 0.0249(3) Uani d . . . 1.0 . .
C C24A 0.36583(13) -0.02275(13) 0.55327(10) 0.0249(3) Uani d . . . 1.0 . .
C C25A 0.33975(13) -0.02402(12) 0.47036(10) 0.0247(3) Uani d . . . 1.0 . .
C C26A 0.33593(13) 0.06696(12) 0.42073(9) 0.0225(3) Uani d . . . 1.0 . .
F F22A 0.39866(9) 0.24737(8) 0.57069(6) 0.0329(2) Uani d . . . 1.0 . .
F F23A 0.41363(9) 0.07087(9) 0.66556(6) 0.0361(2) Uani d . . . 1.0 . .
F F24A 0.37055(8) -0.11063(8) 0.60213(7) 0.0343(2) Uani d . . . 1.0 . .
F F25A 0.31929(10) -0.11323(8) 0.43888(7) 0.0363(2) Uani d . . . 1.0 . .
F F26A 0.30928(9) 0.06136(8) 0.34031(6) 0.0300(2) Uani d . . . 1.0 . .
C C31A 0.22330(13) 0.30343(12) 0.35814(9) 0.0220(3) Uani d . . . 1.0 . .
C C32A 0.18119(14) 0.30050(12) 0.27904(10) 0.0249(3) Uani d . . . 1.0 . .
C C33A 0.07112(15) 0.33133(13) 0.26274(10) 0.0287(3) Uani d . . . 1.0 . .
C C34A -0.00271(14) 0.36712(13) 0.32664(11) 0.0291(3) Uani d . . . 1.0 . .
C C35A 0.03438(13) 0.37221(13) 0.40655(10) 0.0263(3) Uani d . . . 1.0 . .
C C36A 0.14527(13) 0.34151(12) 0.41994(9) 0.0227(3) Uani d . . . 1.0 . .
F F32A 0.24826(9) 0.26755(8) 0.21268(6) 0.0324(2) Uani d . . . 1.0 . .
F F33A 0.03597(9) 0.32690(9) 0.18460(6) 0.0374(2) Uani d . . . 1.0 . .
F F34A -0.10944(9) 0.39801(9) 0.31152(7) 0.0409(3) Uani d . . . 1.0 . .
F F35A -0.03724(8) 0.40690(9) 0.46889(6) 0.0352(2) Uani d . . . 1.0 . .
F F36A 0.17954(8) 0.35025(8) 0.49834(5) 0.0268(2) Uani d . . . 1.0 . .
C C41A 0.35756(13) 0.47030(12) 0.40168(10) 0.0235(3) Uani d . . . 1.0 . .
C C42A 0.33777(14) 0.53363(13) 0.47120(10) 0.0275(3) Uani d . . . 1.0 . .
C C43A 0.27349(15) 0.63389(14) 0.46852(11) 0.0309(4) Uani d . . . 1.0 . .
C C44A 0.22792(14) 0.67390(13) 0.39425(11) 0.0289(3) Uani d . . . 1.0 . .
C C45A 0.24814(13) 0.61413(13) 0.32326(10) 0.0252(3) Uani d . . . 1.0 . .
C C46A 0.31208(13) 0.51469(12) 0.32755(9) 0.0228(3) Uani d . . . 1.0 . .
F F42A 0.38031(10) 0.49654(8) 0.54470(6) 0.0376(2) Uani d . . . 1.0 . .
F F43A 0.25534(11) 0.69120(9) 0.53756(7) 0.0442(3) Uani d . . . 1.0 . .
F F44A 0.16269(9) 0.76921(8) 0.38969(7) 0.0404(3) Uani d . . . 1.0 . .
F F45A 0.20252(9) 0.65344(8) 0.25109(6) 0.0326(2) Uani d . . . 1.0 . .
F F46A 0.32985(8) 0.45894(7) 0.25721(6) 0.0272(2) Uani d . . . 1.0 . .
B B1B 0.24686(14) 0.31534(13) 0.96315(11) 0.0222(3) Uani d . . . 1.0 . .
O O1B 0.24917(9) 0.22228(9) 1.03024(7) 0.0228(2) Uani d . . . 1.0 . .
O O2B 0.08032(9) 0.23733(9) 0.98738(7) 0.0258(2) Uani d . . . 1.0 . .
C C1B 0.12161(13) 0.31702(12) 0.92995(9) 0.0227(3) Uani d . . . 1.0 . .
H H1B 0.075333 0.388682 0.937745 0.027 Uiso calc U . R 1.0 . .
C C2B 0.15872(12) 0.19030(13) 1.03434(9) 0.0227(3) Uani d . . . 1.0 . .
C C11B 0.1417(9) 0.0888(7) 1.0851(8) 0.0189(17) Uani d U P D 0.508(5) A 1
C C12B 0.2117(8) 0.0518(6) 1.1486(4) 0.0224(12) Uani d U P D 0.508(5) A 1
H H12B 0.270407 0.086446 1.160566 0.027 Uiso calc U P R 0.508(5) A 1
C C13B 0.1937(7) -0.0378(6) 1.1946(4) 0.0204(10) Uani d U P D 0.508(5) A 1
H H13B 0.2378 -0.063915 1.240779 0.024 Uiso calc U P R 0.508(5) A 1
C C14B 0.1093(5) -0.0890(5) 1.1717(3) 0.0287(11) Uani d U P D 0.508(5) A 1
H H14B 0.099982 -0.153015 1.200385 0.034 Uiso calc U P R 0.508(5) A 1
C C15B 0.0399(3) -0.0492(3) 1.1090(3) 0.0408(12) Uani d U P D 0.508(5) A 1
H H15B -0.017415 -0.084794 1.09523 0.049 Uiso calc U P R 0.508(5) A 1
C C16B 0.0538(3) 0.0435(3) 1.0658(2) 0.0339(10) Uani d U P D 0.508(5) A 1
H H16B 0.00426 0.074762 1.024276 0.041 Uiso calc U P R 0.508(5) A 1
C C11C 0.1343(9) 0.1129(8) 1.0894(9) 0.0188(17) Uani d U P . 0.492(5) A 2
C C12C 0.2187(10) 0.0399(8) 1.1264(6) 0.044(2) Uani d U P . 0.492(5) A 2
H H12C 0.292588 0.049835 1.119297 0.053 Uiso calc U P R 0.492(5) A 2
C C13C 0.1948(10) -0.0468(9) 1.1733(6) 0.059(3) Uani d U P . 0.492(5) A 2
H H13C 0.252844 -0.099714 1.193023 0.071 Uiso calc U P R 0.492(5) A 2
C C14C 0.0871(6) -0.0566(6) 1.1915(5) 0.0456(17) Uani d U P . 0.492(5) A 2
H H14C 0.070814 -0.11217 1.228023 0.055 Uiso calc U P R 0.492(5) A 2
C C15C 0.0035(3) 0.0155(4) 1.1560(3) 0.0412(12) Uani d U P . 0.492(5) A 2
H H15C -0.070635 0.007806 1.166256 0.049 Uiso calc U P R 0.492(5) A 2
C C16C 0.0274(3) 0.0985(3) 1.1055(3) 0.0315(10) Uani d U P . 0.492(5) A 2
H H16C -0.031044 0.147031 1.081279 0.038 Uiso calc U P R 0.492(5) A 2
C C21B 0.26873(13) 0.41820(12) 1.01114(9) 0.0233(3) Uani d . . . 1.0 . .
C C22B 0.37003(13) 0.41345(13) 1.04754(10) 0.0251(3) Uani d . . . 1.0 . .
C C23B 0.40256(14) 0.49814(14) 1.08317(10) 0.0288(3) Uani d . . . 1.0 . .
C C24B 0.33188(15) 0.59383(14) 1.08528(10) 0.0289(3) Uani d . . . 1.0 . .
C C25B 0.22982(14) 0.60297(13) 1.05203(10) 0.0278(3) Uani d . . . 1.0 . .
C C26B 0.20067(13) 0.51701(13) 1.01511(10) 0.0251(3) Uani d . . . 1.0 . .
F F22B 0.44288(8) 0.32127(8) 1.04672(7) 0.0339(2) Uani d . . . 1.0 . .
F F23B 0.50180(9) 0.48745(9) 1.11665(7) 0.0378(2) Uani d . . . 1.0 . .
F F24B 0.36142(9) 0.67718(9) 1.12013(7) 0.0398(3) Uani d . . . 1.0 . .
F F25B 0.15849(9) 0.69545(8) 1.05622(7) 0.0379(2) Uani d . . . 1.0 . .
F F26B 0.10106(8) 0.53574(8) 0.98041(7) 0.0348(2) Uani d . . . 1.0 . .
C C31B 0.34171(12) 0.28302(12) 0.89112(10) 0.0227(3) Uani d . . . 1.0 . .
C C32B 0.41620(13) 0.18841(13) 0.88563(10) 0.0250(3) Uani d . . . 1.0 . .
C C33B 0.49197(13) 0.16690(13) 0.81987(11) 0.0290(3) Uani d . . . 1.0 . .
C C34B 0.49897(14) 0.24305(15) 0.75773(11) 0.0300(4) Uani d . . . 1.0 . .
C C35B 0.42764(14) 0.33857(14) 0.76029(10) 0.0275(3) Uani d . . . 1.0 . .
C C36B 0.35016(13) 0.35544(12) 0.82541(10) 0.0238(3) Uani d . . . 1.0 . .
F F32B 0.41783(8) 0.11114(8) 0.94563(7) 0.0326(2) Uani d . . . 1.0 . .
F F33B 0.55908(9) 0.07225(9) 0.81622(8) 0.0416(3) Uani d . . . 1.0 . .
F F34B 0.57559(9) 0.22411(10) 0.69597(7) 0.0427(3) Uani d . . . 1.0 . .
F F35B 0.43460(10) 0.41422(9) 0.70130(6) 0.0396(3) Uani d . . . 1.0 . .
F F36B 0.27875(8) 0.44901(7) 0.82470(6) 0.0299(2) Uani d . . . 1.0 . .
C C41B 0.11205(12) 0.28173(12) 0.84216(10) 0.0221(3) Uani d . . . 1.0 . .
C C42B 0.05740(13) 0.35012(13) 0.78197(10) 0.0243(3) Uani d . . . 1.0 . .
C C43B 0.05122(14) 0.32231(13) 0.69986(10) 0.0273(3) Uani d . . . 1.0 . .
C C44B 0.09936(14) 0.22188(14) 0.67562(10) 0.0294(4) Uani d . . . 1.0 . .
C C45B 0.15319(13) 0.15082(13) 0.73435(11) 0.0265(3) Uani d . . . 1.0 . .
C C46B 0.15916(13) 0.18156(13) 0.81518(10) 0.0239(3) Uani d . . . 1.0 . .
F F42B 0.00760(8) 0.44756(7) 0.80393(6) 0.0311(2) Uani d . . . 1.0 . .
F F43B -0.00283(9) 0.39163(9) 0.64467(6) 0.0370(2) Uani d . . . 1.0 . .
F F44B 0.09262(10) 0.19289(9) 0.59715(6) 0.0405(3) Uani d . . . 1.0 . .
F F45B 0.19723(9) 0.05205(8) 0.71198(7) 0.0364(2) Uani d . . . 1.0 . .
F F46B 0.21156(8) 0.10941(7) 0.87035(6) 0.0280(2) Uani d . . . 1.0 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1A O1A . 1.557(2) ?
B1A C31A . 1.626(2) ?
B1A C21A . 1.633(2) ?
B1A C1A . 1.660(2) ?
O1A C2A . 1.263(2) ?
O2A C2A . 1.297(2) ?
O2A C1A . 1.5038(19) ?
C1A C41A . 1.501(2) ?
C1A H1A . 1.0 ?
C2A C11A . 1.458(2) ?
C11A C16A . 1.394(3) ?
C11A C12A . 1.398(3) ?
C12A C13A . 1.391(3) ?
C12A H12A . 0.95 ?
C13A C14A . 1.378(3) ?
C13A H13A . 0.95 ?
C14A C15A . 1.385(4) ?
C14A H14A . 0.95 ?
C15A C16A . 1.394(3) ?
C15A H15A . 0.95 ?
C16A H16A . 0.95 ?
C21A C22A . 1.387(2) ?
C21A C26A . 1.395(2) ?
C22A F22A . 1.3536(18) ?
C22A C23A . 1.387(2) ?
C23A F23A . 1.3418(18) ?
C23A C24A . 1.376(2) ?
C24A F24A . 1.3417(17) ?
C24A C25A . 1.379(2) ?
C25A F25A . 1.3385(18) ?
C25A C26A . 1.382(2) ?
C26A F26A . 1.3484(17) ?
C31A C36A . 1.390(2) ?
C31A C32A . 1.392(2) ?
C32A F32A . 1.3514(19) ?
C32A C33A . 1.382(2) ?
C33A F33A . 1.3466(18) ?
C33A C34A . 1.376(3) ?
C34A F34A . 1.3394(19) ?
C34A C35A . 1.384(2) ?
C35A F35A . 1.3394(19) ?
C35A C36A . 1.382(2) ?
C36A F36A . 1.3552(17) ?
C41A C42A . 1.389(2) ?
C41A C46A . 1.391(2) ?
C42A F42A . 1.3426(19) ?
C42A C43A . 1.384(3) ?
C43A F43A . 1.3378(19) ?
C43A C44A . 1.377(3) ?
C44A F44A . 1.3385(19) ?
C44A C45A . 1.382(2) ?
C45A F45A . 1.3458(18) ?
C45A C46A . 1.375(2) ?
C46A F46A . 1.3443(18) ?
B1B O1B . 1.5725(19) ?
B1B C31B . 1.620(2) ?
B1B C21B . 1.623(2) ?
B1B C1B . 1.659(2) ?
O1B C2B . 1.2621(19) ?
O2B C2B . 1.2978(19) ?
O2B C1B . 1.4953(19) ?
C1B C41B . 1.507(2) ?
C1B H1B . 1.0 ?
C2B C11C . 1.370(13) ?
C2B C11B . 1.553(11) ?
C11B C12B . 1.376(11) ?
C11B C16B . 1.377(10) ?
C12B C13B . 1.391(10) ?
C12B H12B . 0.95 ?
C13B C14B . 1.402(8) ?
C13B H13B . 0.95 ?
C14B C15B . 1.370(7) ?
C14B H14B . 0.95 ?
C15B C16B . 1.389(5) ?
C15B H15B . 0.95 ?
C16B H16B . 0.95 ?
C11C C16C . 1.384(13) ?
C11C C12C . 1.405(13) ?
C12C C13C . 1.389(13) ?
C12C H12C . 0.95 ?
C13C C14C . 1.382(13) ?
C13C H13C . 0.95 ?
C14C C15C . 1.382(8) ?
C14C H14C . 0.95 ?
C15C C16C . 1.381(5) ?
C15C H15C . 0.95 ?
C16C H16C . 0.95 ?
C21B C26B . 1.391(2) ?
C21B C22B . 1.397(2) ?
C22B F22B . 1.3506(19) ?
C22B C23B . 1.378(2) ?
C23B F23B . 1.3443(19) ?
C23B C24B . 1.372(3) ?
C24B F24B . 1.3407(19) ?
C24B C25B . 1.377(2) ?
C25B F25B . 1.346(2) ?
C25B C26B . 1.383(2) ?
C26B F26B . 1.3525(19) ?
C31B C32B . 1.388(2) ?
C31B C36B . 1.390(2) ?
C32B F32B . 1.3518(19) ?
C32B C33B . 1.381(2) ?
C33B F33B . 1.3426(19) ?
C33B C34B . 1.379(3) ?
C34B F34B . 1.3383(19) ?
C34B C35B . 1.375(3) ?
C35B F35B . 1.3400(19) ?
C35B C36B . 1.382(2) ?
C36B F36B . 1.3551(18) ?
C41B C46B . 1.388(2) ?
C41B C42B . 1.388(2) ?
C42B F42B . 1.3421(19) ?
C42B C43B . 1.382(2) ?
C43B F43B . 1.3381(18) ?
C43B C44B . 1.380(3) ?
C44B F44B . 1.3320(19) ?
C44B C45B . 1.387(2) ?
C45B F45B . 1.3409(19) ?
C45B C46B . 1.374(2) ?
C46B F46B . 1.3503(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A B1A C31A . . 110.12(12) ?
O1A B1A C21A . . 105.58(12) ?
C31A B1A C21A . . 109.27(12) ?
O1A B1A C1A . . 97.85(12) ?
C31A B1A C1A . . 116.05(13) ?
C21A B1A C1A . . 116.73(13) ?
C2A O1A B1A . . 111.30(13) ?
C2A O2A C1A . . 109.58(12) ?
C41A C1A O2A . . 107.90(12) ?
C41A C1A B1A . . 117.16(13) ?
O2A C1A B1A . . 102.54(12) ?
C41A C1A H1A . . 109.6 ?
O2A C1A H1A . . 109.6 ?
B1A C1A H1A . . 109.6 ?
O1A C2A O2A . . 118.65(14) ?
O1A C2A C11A . . 121.46(16) ?
O2A C2A C11A . . 119.89(15) ?
C16A C11A C12A . . 121.18(17) ?
C16A C11A C2A . . 120.49(18) ?
C12A C11A C2A . . 118.32(16) ?
C13A C12A C11A . . 119.51(19) ?
C13A C12A H12A . . 120.2 ?
C11A C12A H12A . . 120.2 ?
C14A C13A C12A . . 119.3(2) ?
C14A C13A H13A . . 120.3 ?
C12A C13A H13A . . 120.3 ?
C13A C14A C15A . . 121.3(2) ?
C13A C14A H14A . . 119.4 ?
C15A C14A H14A . . 119.4 ?
C14A C15A C16A . . 120.4(2) ?
C14A C15A H15A . . 119.8 ?
C16A C15A H15A . . 119.8 ?
C11A C16A C15A . . 118.3(2) ?
C11A C16A H16A . . 120.8 ?
C15A C16A H16A . . 120.8 ?
C22A C21A C26A . . 114.33(14) ?
C22A C21A B1A . . 126.97(14) ?
C26A C21A B1A . . 118.70(13) ?
F22A C22A C21A . . 120.58(13) ?
F22A C22A C23A . . 115.83(13) ?
C21A C22A C23A . . 123.59(15) ?
F23A C23A C24A . . 119.89(14) ?
F23A C23A C22A . . 120.59(15) ?
C24A C23A C22A . . 119.52(14) ?
F24A C24A C23A . . 120.51(14) ?
F24A C24A C25A . . 120.05(15) ?
C23A C24A C25A . . 119.43(14) ?
F25A C25A C24A . . 119.72(14) ?
F25A C25A C26A . . 120.94(14) ?
C24A C25A C26A . . 119.34(15) ?
F26A C26A C25A . . 116.79(14) ?
F26A C26A C21A . . 119.44(13) ?
C25A C26A C21A . . 123.76(14) ?
C36A C31A C32A . . 114.33(14) ?
C36A C31A B1A . . 118.89(13) ?
C32A C31A B1A . . 126.75(14) ?
F32A C32A C33A . . 116.03(14) ?
F32A C32A C31A . . 120.62(14) ?
C33A C32A C31A . . 123.34(15) ?
F33A C33A C34A . . 119.92(15) ?
F33A C33A C32A . . 120.27(15) ?
C34A C33A C32A . . 119.81(15) ?
F34A C34A C33A . . 120.38(15) ?
F34A C34A C35A . . 120.15(16) ?
C33A C34A C35A . . 119.47(15) ?
F35A C35A C36A . . 121.54(14) ?
F35A C35A C34A . . 119.63(15) ?
C36A C35A C34A . . 118.84(15) ?
F36A C36A C35A . . 117.47(14) ?
F36A C36A C31A . . 118.32(13) ?
C35A C36A C31A . . 124.21(14) ?
C42A C41A C46A . . 116.16(15) ?
C42A C41A C1A . . 121.60(14) ?
C46A C41A C1A . . 122.10(14) ?
F42A C42A C43A . . 117.97(15) ?
F42A C42A C41A . . 119.48(15) ?
C43A C42A C41A . . 122.53(15) ?
F43A C43A C44A . . 120.29(16) ?
F43A C43A C42A . . 120.30(16) ?
C44A C43A C42A . . 119.41(15) ?
F44A C44A C43A . . 121.19(16) ?
F44A C44A C45A . . 119.16(15) ?
C43A C44A C45A . . 119.64(15) ?
F45A C45A C46A . . 120.86(14) ?
F45A C45A C44A . . 119.27(15) ?
C46A C45A C44A . . 119.86(15) ?
F46A C46A C45A . . 118.12(14) ?
F46A C46A C41A . . 119.51(14) ?
C45A C46A C41A . . 122.36(15) ?
O1B B1B C31B . . 110.19(12) ?
O1B B1B C21B . . 107.55(12) ?
C31B B1B C21B . . 109.82(13) ?
O1B B1B C1B . . 97.55(11) ?
C31B B1B C1B . . 112.91(12) ?
C21B B1B C1B . . 117.88(13) ?
C2B O1B B1B . . 110.78(12) ?
C2B O2B C1B . . 109.71(12) ?
O2B C1B C41B . . 106.36(12) ?
O2B C1B B1B . . 102.81(11) ?
C41B C1B B1B . . 117.40(13) ?
O2B C1B H1B . . 109.9 ?
C41B C1B H1B . . 109.9 ?
B1B C1B H1B . . 109.9 ?
O1B C2B O2B . . 118.75(14) ?
O1B C2B C11C . . 124.4(4) ?
O2B C2B C11C . . 116.7(4) ?
O1B C2B C11B . . 122.6(4) ?
O2B C2B C11B . . 118.2(4) ?
C12B C11B C16B . . 123.9(9) ?
C12B C11B C2B . . 118.7(7) ?
C16B C11B C2B . . 117.4(7) ?
C11B C12B C13B . . 117.9(9) ?
C11B C12B H12B . . 121.1 ?
C13B C12B H12B . . 121.1 ?
C12B C13B C14B . . 118.7(7) ?
C12B C13B H13B . . 120.6 ?
C14B C13B H13B . . 120.6 ?
C15B C14B C13B . . 121.9(5) ?
C15B C14B H14B . . 119.1 ?
C13B C14B H14B . . 119.1 ?
C14B C15B C16B . . 119.5(4) ?
C14B C15B H15B . . 120.2 ?
C16B C15B H15B . . 120.2 ?
C11B C16B C15B . . 117.9(5) ?
C11B C16B H16B . . 121.1 ?
C15B C16B H16B . . 121.1 ?
C2B C11C C16C . . 121.7(7) ?
C2B C11C C12C . . 120.4(10) ?
C16C C11C C12C . . 117.7(10) ?
C13C C12C C11C . . 120.4(11) ?
C13C C12C H12C . . 119.8 ?
C11C C12C H12C . . 119.8 ?
C14C C13C C12C . . 120.5(10) ?
C14C C13C H13C . . 119.7 ?
C12C C13C H13C . . 119.7 ?
C13C C14C C15C . . 119.1(7) ?
C13C C14C H14C . . 120.4 ?
C15C C14C H14C . . 120.4 ?
C16C C15C C14C . . 120.3(4) ?
C16C C15C H15C . . 119.9 ?
C14C C15C H15C . . 119.9 ?
C15C C16C C11C . . 121.7(6) ?
C15C C16C H16C . . 119.2 ?
C11C C16C H16C . . 119.2 ?
C26B C21B C22B . . 113.91(14) ?
C26B C21B B1B . . 127.31(14) ?
C22B C21B B1B . . 118.55(14) ?
F22B C22B C23B . . 116.91(14) ?
F22B C22B C21B . . 118.88(14) ?
C23B C22B C21B . . 124.20(15) ?
F23B C23B C24B . . 119.98(15) ?
F23B C23B C22B . . 120.71(16) ?
C24B C23B C22B . . 119.30(15) ?
F24B C24B C23B . . 120.38(16) ?
F24B C24B C25B . . 120.35(16) ?
C23B C24B C25B . . 119.26(15) ?
F25B C25B C24B . . 119.77(15) ?
F25B C25B C26B . . 120.28(15) ?
C24B C25B C26B . . 119.94(16) ?
F26B C26B C25B . . 115.34(14) ?
F26B C26B C21B . . 121.29(14) ?
C25B C26B C21B . . 123.35(15) ?
C32B C31B C36B . . 114.58(14) ?
C32B C31B B1B . . 127.34(14) ?
C36B C31B B1B . . 118.06(14) ?
F32B C32B C33B . . 116.11(14) ?
F32B C32B C31B . . 120.90(14) ?
C33B C32B C31B . . 122.99(15) ?
F33B C33B C34B . . 119.79(15) ?
F33B C33B C32B . . 120.32(16) ?
C34B C33B C32B . . 119.89(15) ?
F34B C34B C35B . . 120.47(16) ?
F34B C34B C33B . . 119.98(16) ?
C35B C34B C33B . . 119.55(15) ?
F35B C35B C34B . . 120.36(15) ?
F35B C35B C36B . . 120.88(16) ?
C34B C35B C36B . . 118.76(15) ?
F36B C36B C35B . . 117.34(14) ?
F36B C36B C31B . . 118.52(14) ?
C35B C36B C31B . . 124.14(15) ?
C46B C41B C42B . . 115.68(14) ?
C46B C41B C1B . . 123.08(14) ?
C42B C41B C1B . . 121.21(14) ?
F42B C42B C43B . . 118.01(14) ?
F42B C42B C41B . . 119.06(14) ?
C43B C42B C41B . . 122.92(15) ?
F43B C43B C44B . . 120.27(15) ?
F43B C43B C42B . . 120.20(15) ?
C44B C43B C42B . . 119.52(15) ?
F44B C44B C43B . . 120.45(16) ?
F44B C44B C45B . . 120.36(16) ?
C43B C44B C45B . . 119.19(15) ?
F45B C45B C46B . . 120.62(15) ?
F45B C45B C44B . . 119.58(15) ?
C46B C45B C44B . . 119.79(15) ?
F46B C46B C45B . . 117.69(14) ?
F46B C46B C41B . . 119.40(14) ?
C45B C46B C41B . . 122.89(15) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C31A B1A O1A C2A . . . . 124.19(13) ?
C21A B1A O1A C2A . . . . -117.97(13) ?
C1A B1A O1A C2A . . . . 2.68(15) ?
C2A O2A C1A C41A . . . . -122.74(13) ?
C2A O2A C1A B1A . . . . 1.54(15) ?
O1A B1A C1A C41A . . . . 115.57(14) ?
C31A B1A C1A C41A . . . . -1.42(19) ?
C21A B1A C1A C41A . . . . -132.53(14) ?
O1A B1A C1A O2A . . . . -2.33(13) ?
C31A B1A C1A O2A . . . . -119.33(13) ?
C21A B1A C1A O2A . . . . 109.56(14) ?
B1A O1A C2A O2A . . . . -2.10(19) ?
B1A O1A C2A C11A . . . . 177.58(13) ?
C1A O2A C2A O1A . . . . 0.24(18) ?
C1A O2A C2A C11A . . . . -179.45(13) ?
O1A C2A C11A C16A . . . . -179.95(15) ?
O2A C2A C11A C16A . . . . -0.3(2) ?
O1A C2A C11A C12A . . . . 0.6(2) ?
O2A C2A C11A C12A . . . . -179.75(15) ?
C16A C11A C12A C13A . . . . -0.1(3) ?
C2A C11A C12A C13A . . . . 179.41(16) ?
C11A C12A C13A C14A . . . . 0.2(3) ?
C12A C13A C14A C15A . . . . 0.1(3) ?
C13A C14A C15A C16A . . . . -0.5(4) ?
C12A C11A C16A C15A . . . . -0.3(3) ?
C2A C11A C16A C15A . . . . -179.78(17) ?
C14A C15A C16A C11A . . . . 0.6(3) ?
O1A B1A C21A C22A . . . . 130.21(15) ?
C31A B1A C21A C22A . . . . -111.37(17) ?
C1A B1A C21A C22A . . . . 22.8(2) ?
O1A B1A C21A C26A . . . . -50.47(17) ?
C31A B1A C21A C26A . . . . 67.95(17) ?
C1A B1A C21A C26A . . . . -157.87(14) ?
C26A C21A C22A F22A . . . . -177.74(14) ?
B1A C21A C22A F22A . . . . 1.6(2) ?
C26A C21A C22A C23A . . . . 1.9(2) ?
B1A C21A C22A C23A . . . . -178.80(15) ?
F22A C22A C23A F23A . . . . -2.6(2) ?
C21A C22A C23A F23A . . . . 177.78(14) ?
F22A C22A C23A C24A . . . . 177.94(14) ?
C21A C22A C23A C24A . . . . -1.7(2) ?
F23A C23A C24A F24A . . . . 1.0(2) ?
C22A C23A C24A F24A . . . . -179.50(14) ?
F23A C23A C24A C25A . . . . -179.07(14) ?
C22A C23A C24A C25A . . . . 0.4(2) ?
F24A C24A C25A F25A . . . . -0.1(2) ?
C23A C24A C25A F25A . . . . -179.95(14) ?
F24A C24A C25A C26A . . . . -179.58(14) ?
C23A C24A C25A C26A . . . . 0.5(2) ?
F25A C25A C26A F26A . . . . 0.9(2) ?
C24A C25A C26A F26A . . . . -179.57(13) ?
F25A C25A C26A C21A . . . . -179.78(14) ?
C24A C25A C26A C21A . . . . -0.3(2) ?
C22A C21A C26A F26A . . . . 178.40(13) ?
B1A C21A C26A F26A . . . . -1.0(2) ?
C22A C21A C26A C25A . . . . -0.9(2) ?
B1A C21A C26A C25A . . . . 179.72(14) ?
O1A B1A C31A C36A . . . . 178.58(13) ?
C21A B1A C31A C36A . . . . 63.05(18) ?
C1A B1A C31A C36A . . . . -71.48(18) ?
O1A B1A C31A C32A . . . . 1.0(2) ?
C21A B1A C31A C32A . . . . -114.50(16) ?
C1A B1A C31A C32A . . . . 110.98(17) ?
C36A C31A C32A F32A . . . . 178.44(13) ?
B1A C31A C32A F32A . . . . -3.9(2) ?
C36A C31A C32A C33A . . . . -0.8(2) ?
B1A C31A C32A C33A . . . . 176.85(15) ?
F32A C32A C33A F33A . . . . 0.4(2) ?
C31A C32A C33A F33A . . . . 179.71(14) ?
F32A C32A C33A C34A . . . . -179.27(15) ?
C31A C32A C33A C34A . . . . 0.0(3) ?
F33A C33A C34A F34A . . . . -0.3(2) ?
C32A C33A C34A F34A . . . . 179.47(15) ?
F33A C33A C34A C35A . . . . -179.45(15) ?
C32A C33A C34A C35A . . . . 0.3(3) ?
F34A C34A C35A F35A . . . . 0.9(2) ?
C33A C34A C35A F35A . . . . -179.94(15) ?
F34A C34A C35A C36A . . . . -178.90(15) ?
C33A C34A C35A C36A . . . . 0.3(2) ?
F35A C35A C36A F36A . . . . -1.6(2) ?
C34A C35A C36A F36A . . . . 178.16(14) ?
F35A C35A C36A C31A . . . . 179.03(14) ?
C34A C35A C36A C31A . . . . -1.2(2) ?
C32A C31A C36A F36A . . . . -177.95(13) ?
B1A C31A C36A F36A . . . . 4.2(2) ?
C32A C31A C36A C35A . . . . 1.4(2) ?
B1A C31A C36A C35A . . . . -176.42(15) ?
O2A C1A C41A C42A . . . . -127.00(15) ?
B1A C1A C41A C42A . . . . 118.03(16) ?
O2A C1A C41A C46A . . . . 57.40(19) ?
B1A C1A C41A C46A . . . . -57.6(2) ?
C46A C41A C42A F42A . . . . -179.15(14) ?
C1A C41A C42A F42A . . . . 5.0(2) ?
C46A C41A C42A C43A . . . . 2.2(2) ?
C1A C41A C42A C43A . . . . -173.67(15) ?
F42A C42A C43A F43A . . . . 0.2(2) ?
C41A C42A C43A F43A . . . . 178.88(15) ?
F42A C42A C43A C44A . . . . -179.47(15) ?
C41A C42A C43A C44A . . . . -0.8(3) ?
F43A C43A C44A F44A . . . . -1.6(3) ?
C42A C43A C44A F44A . . . . 178.02(15) ?
F43A C43A C44A C45A . . . . 179.47(15) ?
C42A C43A C44A C45A . . . . -0.9(3) ?
F44A C44A C45A F45A . . . . 0.5(2) ?
C43A C44A C45A F45A . . . . 179.44(15) ?
F44A C44A C45A C46A . . . . -177.92(14) ?
C43A C44A C45A C46A . . . . 1.0(2) ?
F45A C45A C46A F46A . . . . 1.6(2) ?
C44A C45A C46A F46A . . . . 179.97(14) ?
F45A C45A C46A C41A . . . . -177.90(14) ?
C44A C45A C46A C41A . . . . 0.5(2) ?
C42A C41A C46A F46A . . . . 178.51(14) ?
C1A C41A C46A F46A . . . . -5.7(2) ?
C42A C41A C46A C45A . . . . -2.0(2) ?
C1A C41A C46A C45A . . . . 173.79(15) ?
C31B B1B O1B C2B . . . . -120.23(14) ?
C21B B1B O1B C2B . . . . 120.07(14) ?
C1B B1B O1B C2B . . . . -2.39(15) ?
C2B O2B C1B C41B . . . . 117.61(13) ?
C2B O2B C1B B1B . . . . -6.35(15) ?
O1B B1B C1B O2B . . . . 4.89(13) ?
C31B B1B C1B O2B . . . . 120.62(13) ?
C21B B1B C1B O2B . . . . -109.58(14) ?
O1B B1B C1B C41B . . . . -111.42(14) ?
C31B B1B C1B C41B . . . . 4.31(19) ?
C21B B1B C1B C41B . . . . 134.11(14) ?
B1B O1B C2B O2B . . . . -1.72(19) ?
B1B O1B C2B C11C . . . . -177.2(6) ?
B1B O1B C2B C11B . . . . 170.8(5) ?
C1B O2B C2B O1B . . . . 5.55(19) ?
C1B O2B C2B C11C . . . . -178.6(6) ?
C1B O2B C2B C11B . . . . -167.3(5) ?
O1B C2B C11B C12B . . . . 21.8(12) ?
O2B C2B C11B C12B . . . . -165.6(7) ?
O1B C2B C11B C16B . . . . -160.8(6) ?
O2B C2B C11B C16B . . . . 11.7(11) ?
C16B C11B C12B C13B . . . . 1.4(15) ?
C2B C11B C12B C13B . . . . 178.6(7) ?
C11B C12B C13B C14B . . . . 3.2(11) ?
C12B C13B C14B C15B . . . . -4.4(9) ?
C13B C14B C15B C16B . . . . 1.0(8) ?
C12B C11B C16B C15B . . . . -4.8(14) ?
C2B C11B C16B C15B . . . . 178.0(6) ?
C14B C15B C16B C11B . . . . 3.5(9) ?
O1B C2B C11C C16C . . . . 164.1(6) ?
O2B C2B C11C C16C . . . . -11.5(12) ?
O1B C2B C11C C12C . . . . -21.0(13) ?
O2B C2B C11C C12C . . . . 163.4(7) ?
C2B C11C C12C C13C . . . . -171.4(8) ?
C16C C11C C12C C13C . . . . 3.7(15) ?
C11C C12C C13C C14C . . . . -6.7(14) ?
C12C C13C C14C C15C . . . . 6.1(14) ?
C13C C14C C15C C16C . . . . -2.5(11) ?
C14C C15C C16C C11C . . . . -0.4(10) ?
C2B C11C C16C C15C . . . . 174.9(7) ?
C12C C11C C16C C15C . . . . -0.1(13) ?
O1B B1B C21B C26B . . . . -121.65(16) ?
C31B B1B C21B C26B . . . . 118.42(17) ?
C1B B1B C21B C26B . . . . -12.8(2) ?
O1B B1B C21B C22B . . . . 64.19(17) ?
C31B B1B C21B C22B . . . . -55.74(18) ?
C1B B1B C21B C22B . . . . 173.05(14) ?
C26B C21B C22B F22B . . . . -179.59(14) ?
B1B C21B C22B F22B . . . . -4.7(2) ?
C26B C21B C22B C23B . . . . -1.2(2) ?
B1B C21B C22B C23B . . . . 173.76(15) ?
F22B C22B C23B F23B . . . . -1.2(2) ?
C21B C22B C23B F23B . . . . -179.66(15) ?
F22B C22B C23B C24B . . . . 179.68(14) ?
C21B C22B C23B C24B . . . . 1.2(3) ?
F23B C23B C24B F24B . . . . 0.4(2) ?
C22B C23B C24B F24B . . . . 179.55(15) ?
F23B C23B C24B C25B . . . . -178.88(15) ?
C22B C23B C24B C25B . . . . 0.3(2) ?
F24B C24B C25B F25B . . . . -1.5(2) ?
C23B C24B C25B F25B . . . . 177.82(15) ?
F24B C24B C25B C26B . . . . 179.05(15) ?
C23B C24B C25B C26B . . . . -1.7(2) ?
F25B C25B C26B F26B . . . . 3.9(2) ?
C24B C25B C26B F26B . . . . -176.60(15) ?
F25B C25B C26B C21B . . . . -177.74(15) ?
C24B C25B C26B C21B . . . . 1.7(3) ?
C22B C21B C26B F26B . . . . 177.91(14) ?
B1B C21B C26B F26B . . . . 3.5(2) ?
C22B C21B C26B C25B . . . . -0.3(2) ?
B1B C21B C26B C25B . . . . -174.72(15) ?
O1B B1B C31B C32B . . . . 0.3(2) ?
C21B B1B C31B C32B . . . . 118.58(16) ?
C1B B1B C31B C32B . . . . -107.63(17) ?
O1B B1B C31B C36B . . . . 178.67(13) ?
C21B B1B C31B C36B . . . . -63.03(17) ?
C1B B1B C31B C36B . . . . 70.76(18) ?
C36B C31B C32B F32B . . . . 179.45(14) ?
B1B C31B C32B F32B . . . . -2.1(2) ?
C36B C31B C32B C33B . . . . -0.7(2) ?
B1B C31B C32B C33B . . . . 177.71(15) ?
F32B C32B C33B F33B . . . . 2.5(2) ?
C31B C32B C33B F33B . . . . -177.31(14) ?
F32B C32B C33B C34B . . . . -177.33(14) ?
C31B C32B C33B C34B . . . . 2.8(2) ?
F33B C33B C34B F34B . . . . -2.8(2) ?
C32B C33B C34B F34B . . . . 177.01(15) ?
F33B C33B C34B C35B . . . . 177.85(15) ?
C32B C33B C34B C35B . . . . -2.3(2) ?
F34B C34B C35B F35B . . . . -0.6(2) ?
C33B C34B C35B F35B . . . . 178.73(15) ?
F34B C34B C35B C36B . . . . -179.53(14) ?
C33B C34B C35B C36B . . . . -0.2(2) ?
F35B C35B C36B F36B . . . . 3.1(2) ?
C34B C35B C36B F36B . . . . -177.90(14) ?
F35B C35B C36B C31B . . . . -176.50(14) ?
C34B C35B C36B C31B . . . . 2.5(2) ?
C32B C31B C36B F36B . . . . 178.42(13) ?
B1B C31B C36B F36B . . . . -0.2(2) ?
C32B C31B C36B C35B . . . . -1.9(2) ?
B1B C31B C36B C35B . . . . 179.46(14) ?
O2B C1B C41B C46B . . . . -55.04(18) ?
B1B C1B C41B C46B . . . . 59.3(2) ?
O2B C1B C41B C42B . . . . 126.99(15) ?
B1B C1B C41B C42B . . . . -118.64(16) ?
C46B C41B C42B F42B . . . . 178.48(13) ?
C1B C41B C42B F42B . . . . -3.4(2) ?
C46B C41B C42B C43B . . . . -1.2(2) ?
C1B C41B C42B C43B . . . . 176.94(15) ?
F42B C42B C43B F43B . . . . 0.2(2) ?
C41B C42B C43B F43B . . . . 179.88(14) ?
F42B C42B C43B C44B . . . . -178.51(14) ?
C41B C42B C43B C44B . . . . 1.1(2) ?
F43B C43B C44B F44B . . . . 0.0(2) ?
C42B C43B C44B F44B . . . . 178.78(15) ?
F43B C43B C44B C45B . . . . -178.82(15) ?
C42B C43B C44B C45B . . . . -0.1(2) ?
F44B C44B C45B F45B . . . . -0.9(2) ?
C43B C44B C45B F45B . . . . 177.94(14) ?
F44B C44B C45B C46B . . . . -179.72(15) ?
C43B C44B C45B C46B . . . . -0.9(2) ?
F45B C45B C46B F46B . . . . 0.7(2) ?
C44B C45B C46B F46B . . . . 179.43(14) ?
F45B C45B C46B C41B . . . . -177.97(14) ?
C44B C45B C46B C41B . . . . 0.8(2) ?
C42B C41B C46B F46B . . . . -178.41(13) ?
C1B C41B C46B F46B . . . . 3.5(2) ?
C42B C41B C46B C45B . . . . 0.2(2) ?
C1B C41B C46B C45B . . . . -177.88(15) ?



####################################################################### 
# 
# 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_erk9773
_database_code_depnum_ccdc_archive 'CCDC 2054477'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2019.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H36 B2 F15 O2 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         874.27

_chemical_melting_point          ?

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

_cell_length_a                   10.7803(2)
_cell_length_b                   14.9792(3)
_cell_length_c                   15.1373(3)
_cell_angle_alpha                119.3560(10)
_cell_angle_beta                 99.0210(10)
_cell_angle_gamma                93.5650(10)
_cell_volume                     2076.51(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      3.4054
_cell_measurement_theta_max      68.2409
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.074
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892

_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 Bruker AXS area detector scaling and absorption correction.
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu Ims'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            34069
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

Structure factors included contributions from the .fab file.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

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

The hydrogens at P1 atom were refined freely.
;

_reflns_number_total             7008
_reflns_number_gt                6074
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0866
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_number_reflns         7008
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+1.0651P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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'

_computing_data_collection       'APEX3 v2019.1-0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.57423(18) 0.40903(14) 0.54955(16) 0.0183(4) Uani d . . . 1 . .
C C1 0.38985(16) 0.30990(14) 0.38529(14) 0.0218(4) Uani d . . . 1 . .
H H1A 0.373293 0.267179 0.308652 0.026 Uiso calc U . R 1 . .
H H1B 0.349428 0.372454 0.403198 0.026 Uiso calc U . R 1 . .
O O1 0.69239(11) 0.46853(9) 0.60068(9) 0.0199(3) Uani d . . . 1 . .
P P1 0.31547(4) 0.23607(3) 0.43456(3) 0.01833(10) Uani d . . . 1 . .
H H01 0.2912(16) 0.2973(13) 0.5220(14) 0.014(4) Uiso d . . . 1 . .
H H02 0.3977(17) 0.1871(14) 0.4555(15) 0.019(5) Uiso d . . . 1 . .
B B2 0.55219(18) 0.48117(14) 0.72114(15) 0.0176(4) Uani d . . . 1 . .
C C2 0.53470(16) 0.34400(14) 0.42785(14) 0.0230(4) Uani d . . . 1 . .
H H2A 0.566766 0.385942 0.399585 0.028 Uiso calc U . R 1 . .
H H2B 0.576255 0.281424 0.402725 0.028 Uiso calc U . R 1 . .
O O2 0.49239(10) 0.40966(9) 0.60843(9) 0.0180(2) Uani d . . . 1 . .
C C3 0.69951(16) 0.51608(13) 0.71306(13) 0.0186(3) Uani d . . . 1 . .
H H3 0.717504 0.593311 0.746259 0.022 Uiso calc U . R 1 . .
C C11 0.17416(15) 0.14680(13) 0.34650(13) 0.0178(3) Uani d . . . 1 . .
C C12 0.18483(16) 0.04629(13) 0.26539(14) 0.0203(4) Uani d . . . 1 . .
C C13 0.07328(16) -0.01582(13) 0.19462(14) 0.0230(4) Uani d . . . 1 . .
H H13 0.078946 -0.082556 0.139731 0.028 Uiso calc U . R 1 . .
C C14 -0.04584(16) 0.01443(13) 0.19989(14) 0.0209(4) Uani d . . . 1 . .
C C15 -0.05269(16) 0.11165(13) 0.28037(14) 0.0205(4) Uani d . . . 1 . .
H H15 -0.133694 0.133154 0.284508 0.025 Uiso calc U . R 1 . .
C C16 0.05278(16) 0.17985(13) 0.35580(14) 0.0196(4) Uani d . . . 1 . .
C C17 0.30801(17) -0.00385(14) 0.25239(15) 0.0261(4) Uani d . . . 1 . .
C C18 0.28545(19) -0.10956(15) 0.14978(17) 0.0361(5) Uani d . . . 1 . .
H H18A 0.254505 -0.099869 0.091111 0.054 Uiso calc U . R 1 . .
H H18B 0.222026 -0.15836 0.151209 0.054 Uiso calc U . R 1 . .
H H18C 0.365546 -0.137288 0.142113 0.054 Uiso calc U . R 1 . .
C C19 0.41788(18) 0.06126(15) 0.24500(16) 0.0314(4) Uani d . . . 1 . .
H H19A 0.451123 0.123574 0.313032 0.047 Uiso calc U . R 1 . .
H H19B 0.386553 0.081607 0.194165 0.047 Uiso calc U . R 1 . .
H H19C 0.485875 0.02003 0.223106 0.047 Uiso calc U . R 1 . .
C C20 0.34746(19) -0.02728(15) 0.34020(16) 0.0317(4) Uani d . . . 1 . .
H H20A 0.42573 -0.057738 0.332461 0.048 Uiso calc U . R 1 . .
H H20B 0.279474 -0.07626 0.336646 0.048 Uiso calc U . R 1 . .
H H20C 0.362285 0.037254 0.407404 0.048 Uiso calc U . R 1 . .
C C21 -0.16239(16) -0.05968(14) 0.11687(14) 0.0240(4) Uani d . . . 1 . .
C C22 -0.16471(18) -0.16837(14) 0.10385(16) 0.0301(4) Uani d . . . 1 . .
H H22A -0.166515 -0.163779 0.170473 0.045 Uiso calc U . R 1 . .
H H22B -0.088414 -0.195773 0.080557 0.045 Uiso calc U . R 1 . .
H H22C -0.240687 -0.214766 0.052235 0.045 Uiso calc U . R 1 . .
C C23 -0.1527(2) -0.06470(17) 0.01440(16) 0.0359(5) Uani d . . . 1 . .
H H23A -0.227724 -0.109956 -0.039398 0.054 Uiso calc U . R 1 . .
H H23B -0.075794 -0.092524 -0.006862 0.054 Uiso calc U . R 1 . .
H H23C -0.148516 0.005167 0.024092 0.054 Uiso calc U . R 1 . .
C C24 -0.28719(17) -0.02321(14) 0.14547(16) 0.0300(4) Uani d . . . 1 . .
H H24A -0.292098 -0.016567 0.212485 0.045 Uiso calc U . R 1 . .
H H24B -0.359075 -0.073928 0.091956 0.045 Uiso calc U . R 1 . .
H H24C -0.290389 0.044252 0.150287 0.045 Uiso calc U . R 1 . .
C C25 0.02640(16) 0.28239(13) 0.44615(14) 0.0223(4) Uani d . . . 1 . .
C C26 0.10354(18) 0.38110(13) 0.46072(15) 0.0270(4) Uani d . . . 1 . .
H H26A 0.06942 0.442345 0.507008 0.04 Uiso calc U . R 1 . .
H H26B 0.097012 0.376375 0.393197 0.04 Uiso calc U . R 1 . .
H H26C 0.193026 0.387083 0.491165 0.04 Uiso calc U . R 1 . .
C C27 0.04766(17) 0.27747(14) 0.54634(14) 0.0257(4) Uani d . . . 1 . .
H H27A 0.037466 0.343964 0.604252 0.039 Uiso calc U . R 1 . .
H H27B 0.133796 0.263355 0.56071 0.039 Uiso calc U . R 1 . .
H H27C -0.014725 0.221942 0.537961 0.039 Uiso calc U . R 1 . .
C C28 -0.11394(18) 0.29729(15) 0.42653(16) 0.0324(5) Uani d . . . 1 . .
H H28A -0.169678 0.240055 0.42157 0.049 Uiso calc U . R 1 . .
H H28B -0.134861 0.29803 0.361535 0.049 Uiso calc U . R 1 . .
H H28C -0.126188 0.363232 0.484068 0.049 Uiso calc U . R 1 . .
C C31 0.80698(16) 0.48052(13) 0.75829(13) 0.0191(4) Uani d . . . 1 . .
C C32 0.81190(16) 0.37650(13) 0.72439(14) 0.0208(4) Uani d . . . 1 . .
F F32 0.72177(9) 0.30226(7) 0.64440(8) 0.0259(2) Uani d . . . 1 . .
C C33 0.90561(17) 0.34428(14) 0.76997(15) 0.0238(4) Uani d . . . 1 . .
F F33 0.90569(10) 0.24271(8) 0.73564(9) 0.0337(3) Uani d . . . 1 . .
C C34 1.00028(16) 0.41667(15) 0.85222(15) 0.0259(4) Uani d . . . 1 . .
F F34 1.09061(10) 0.38569(9) 0.89764(10) 0.0368(3) Uani d . . . 1 . .
C C35 0.99990(16) 0.52058(14) 0.88730(14) 0.0246(4) Uani d . . . 1 . .
F F35 1.09183(10) 0.59217(9) 0.96617(9) 0.0330(3) Uani d . . . 1 . .
C C36 0.90445(16) 0.55046(13) 0.83995(14) 0.0209(4) Uani d . . . 1 . .
F F36 0.90856(9) 0.65298(7) 0.87702(8) 0.0272(2) Uani d . . . 1 . .
C C41 0.46490(15) 0.57445(13) 0.76630(13) 0.0172(3) Uani d . . . 1 . .
C C42 0.33355(16) 0.54549(13) 0.74576(13) 0.0190(3) Uani d . . . 1 . .
F F42 0.28314(9) 0.44364(7) 0.69619(8) 0.0238(2) Uani d . . . 1 . .
C C43 0.24825(16) 0.61413(14) 0.77409(14) 0.0221(4) Uani d . . . 1 . .
F F43 0.12209(9) 0.57963(8) 0.74917(9) 0.0304(2) Uani d . . . 1 . .
C C44 0.29258(17) 0.71908(14) 0.82885(14) 0.0231(4) Uani d . . . 1 . .
F F44 0.21108(10) 0.78749(8) 0.85895(9) 0.0320(3) Uani d . . . 1 . .
C C45 0.42159(17) 0.75292(13) 0.85353(13) 0.0214(4) Uani d . . . 1 . .
F F45 0.46697(10) 0.85539(7) 0.90938(8) 0.0290(2) Uani d . . . 1 . .
C C46 0.50368(15) 0.68110(13) 0.82250(13) 0.0183(3) Uani d . . . 1 . .
F F46 0.62915(9) 0.72200(7) 0.85202(8) 0.0236(2) Uani d . . . 1 . .
C C51 0.54996(15) 0.42394(13) 0.78973(13) 0.0179(3) Uani d . . . 1 . .
C C52 0.60987(15) 0.47817(13) 0.89415(13) 0.0186(3) Uani d . . . 1 . .
F F52 0.66898(9) 0.57738(7) 0.93646(7) 0.0220(2) Uani d . . . 1 . .
C C53 0.61221(15) 0.43913(13) 0.96025(13) 0.0198(4) Uani d . . . 1 . .
F F53 0.67010(9) 0.49621(8) 1.06093(8) 0.0256(2) Uani d . . . 1 . .
C C54 0.54948(16) 0.33984(14) 0.92126(14) 0.0206(4) Uani d . . . 1 . .
F F54 0.54844(10) 0.29960(8) 0.98334(8) 0.0294(2) Uani d . . . 1 . .
C C55 0.48806(16) 0.28282(13) 0.81898(14) 0.0211(4) Uani d . . . 1 . .
F F55 0.42589(10) 0.18606(8) 0.78104(8) 0.0279(2) Uani d . . . 1 . .
C C56 0.48956(15) 0.32471(13) 0.75568(13) 0.0195(3) Uani d . . . 1 . .
F F56 0.42690(10) 0.26176(7) 0.65540(8) 0.0256(2) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O2 . 1.346(2) ?
B1 O1 . 1.375(2) ?
B1 C2 . 1.571(3) ?
C1 C2 . 1.542(2) ?
C1 P1 . 1.8189(17) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
O1 C3 . 1.473(2) ?
P1 C11 . 1.8022(17) ?
P1 H01 . 1.269(18) ?
P1 H02 . 1.282(18) ?
B2 O2 . 1.500(2) ?
B2 C51 . 1.641(2) ?
B2 C41 . 1.653(2) ?
B2 C3 . 1.683(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C31 . 1.510(2) ?
C3 H3 . 1.0 ?
C11 C12 . 1.429(2) ?
C11 C16 . 1.431(2) ?
C12 C13 . 1.392(2) ?
C12 C17 . 1.558(2) ?
C13 C14 . 1.389(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.383(2) ?
C14 C21 . 1.534(2) ?
C15 C16 . 1.395(2) ?
C15 H15 . 0.95 ?
C16 C25 . 1.558(2) ?
C17 C20 . 1.539(3) ?
C17 C19 . 1.540(3) ?
C17 C18 . 1.550(3) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C24 . 1.529(3) ?
C21 C23 . 1.536(3) ?
C21 C22 . 1.539(3) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C27 . 1.537(3) ?
C25 C28 . 1.547(2) ?
C25 C26 . 1.548(2) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C31 C36 . 1.384(2) ?
C31 C32 . 1.389(2) ?
C32 F32 . 1.350(2) ?
C32 C33 . 1.378(2) ?
C33 F33 . 1.345(2) ?
C33 C34 . 1.381(3) ?
C34 F34 . 1.340(2) ?
C34 C35 . 1.377(3) ?
C35 F35 . 1.341(2) ?
C35 C36 . 1.383(2) ?
C36 F36 . 1.3468(19) ?
C41 C46 . 1.387(2) ?
C41 C42 . 1.394(2) ?
C42 F42 . 1.3537(19) ?
C42 C43 . 1.377(2) ?
C43 F43 . 1.349(2) ?
C43 C44 . 1.375(3) ?
C44 F44 . 1.345(2) ?
C44 C45 . 1.376(3) ?
C45 F45 . 1.347(2) ?
C45 C46 . 1.384(2) ?
C46 F46 . 1.3578(19) ?
C51 C56 . 1.386(2) ?
C51 C52 . 1.390(2) ?
C52 F52 . 1.3586(19) ?
C52 C53 . 1.382(2) ?
C53 F53 . 1.342(2) ?
C53 C54 . 1.381(3) ?
C54 F54 . 1.3433(19) ?
C54 C55 . 1.370(3) ?
C55 F55 . 1.3498(19) ?
C55 C56 . 1.380(2) ?
C56 F56 . 1.358(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 B1 O1 . . 117.05(16) ?
O2 B1 C2 . . 121.01(15) ?
O1 B1 C2 . . 121.93(15) ?
C2 C1 P1 . . 114.05(12) ?
C2 C1 H1A . . 108.7 ?
P1 C1 H1A . . 108.7 ?
C2 C1 H1B . . 108.7 ?
P1 C1 H1B . . 108.7 ?
H1A C1 H1B . . 107.6 ?
B1 O1 C3 . . 108.00(13) ?
C11 P1 C1 . . 113.58(8) ?
C11 P1 H01 . . 110.4(8) ?
C1 P1 H01 . . 110.0(8) ?
C11 P1 H02 . . 110.2(8) ?
C1 P1 H02 . . 108.4(8) ?
H01 P1 H02 . . 103.7(12) ?
O2 B2 C51 . . 112.63(13) ?
O2 B2 C41 . . 106.82(13) ?
C51 B2 C41 . . 106.75(13) ?
O2 B2 C3 . . 100.57(13) ?
C51 B2 C3 . . 113.59(14) ?
C41 B2 C3 . . 116.35(13) ?
C1 C2 B1 . . 113.84(14) ?
C1 C2 H2A . . 108.8 ?
B1 C2 H2A . . 108.8 ?
C1 C2 H2B . . 108.8 ?
B1 C2 H2B . . 108.8 ?
H2A C2 H2B . . 107.7 ?
B1 O2 B2 . . 109.98(13) ?
O1 C3 C31 . . 108.70(13) ?
O1 C3 B2 . . 104.05(12) ?
C31 C3 B2 . . 116.58(14) ?
O1 C3 H3 . . 109.1 ?
C31 C3 H3 . . 109.1 ?
B2 C3 H3 . . 109.1 ?
C12 C11 C16 . . 120.82(15) ?
C12 C11 P1 . . 119.90(12) ?
C16 C11 P1 . . 119.20(13) ?
C13 C12 C11 . . 117.19(15) ?
C13 C12 C17 . . 116.41(15) ?
C11 C12 C17 . . 126.27(15) ?
C14 C13 C12 . . 123.60(16) ?
C14 C13 H13 . . 118.2 ?
C12 C13 H13 . . 118.2 ?
C15 C14 C13 . . 117.56(16) ?
C15 C14 C21 . . 123.16(15) ?
C13 C14 C21 . . 119.27(15) ?
C14 C15 C16 . . 123.60(16) ?
C14 C15 H15 . . 118.2 ?
C16 C15 H15 . . 118.2 ?
C15 C16 C11 . . 117.19(15) ?
C15 C16 C25 . . 116.79(14) ?
C11 C16 C25 . . 125.92(15) ?
C20 C17 C19 . . 111.83(16) ?
C20 C17 C18 . . 105.99(16) ?
C19 C17 C18 . . 104.24(16) ?
C20 C17 C12 . . 109.68(15) ?
C19 C17 C12 . . 113.32(15) ?
C18 C17 C12 . . 111.44(15) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C24 C21 C14 . . 112.09(15) ?
C24 C21 C23 . . 109.02(16) ?
C14 C21 C23 . . 107.98(14) ?
C24 C21 C22 . . 107.77(14) ?
C14 C21 C22 . . 109.90(15) ?
C23 C21 C22 . . 110.09(16) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C27 C25 C28 . . 105.36(15) ?
C27 C25 C26 . . 112.19(15) ?
C28 C25 C26 . . 104.11(14) ?
C27 C25 C16 . . 109.49(14) ?
C28 C25 C16 . . 111.94(14) ?
C26 C25 C16 . . 113.38(14) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C36 C31 C32 . . 115.61(16) ?
C36 C31 C3 . . 121.71(15) ?
C32 C31 C3 . . 122.62(15) ?
F32 C32 C33 . . 117.29(15) ?
F32 C32 C31 . . 120.06(15) ?
C33 C32 C31 . . 122.64(16) ?
F33 C33 C32 . . 120.69(16) ?
F33 C33 C34 . . 119.38(16) ?
C32 C33 C34 . . 119.93(16) ?
F34 C34 C35 . . 120.63(17) ?
F34 C34 C33 . . 120.10(16) ?
C35 C34 C33 . . 119.27(16) ?
F35 C35 C34 . . 120.30(16) ?
F35 C35 C36 . . 120.28(16) ?
C34 C35 C36 . . 119.42(16) ?
F36 C36 C35 . . 117.10(15) ?
F36 C36 C31 . . 119.79(15) ?
C35 C36 C31 . . 123.11(16) ?
C46 C41 C42 . . 113.27(15) ?
C46 C41 B2 . . 128.90(15) ?
C42 C41 B2 . . 117.82(14) ?
F42 C42 C43 . . 115.96(15) ?
F42 C42 C41 . . 119.54(14) ?
C43 C42 C41 . . 124.49(16) ?
F43 C43 C44 . . 119.76(15) ?
F43 C43 C42 . . 120.80(16) ?
C44 C43 C42 . . 119.44(16) ?
F44 C44 C43 . . 120.42(16) ?
F44 C44 C45 . . 120.58(16) ?
C43 C44 C45 . . 119.00(16) ?
F45 C45 C44 . . 119.82(15) ?
F45 C45 C46 . . 120.61(15) ?
C44 C45 C46 . . 119.55(16) ?
F46 C46 C45 . . 115.18(14) ?
F46 C46 C41 . . 120.61(14) ?
C45 C46 C41 . . 124.21(15) ?
C56 C51 C52 . . 113.86(15) ?
C56 C51 B2 . . 126.78(15) ?
C52 C51 B2 . . 119.33(14) ?
F52 C52 C53 . . 116.53(15) ?
F52 C52 C51 . . 118.81(15) ?
C53 C52 C51 . . 124.65(16) ?
F53 C53 C54 . . 119.82(15) ?
F53 C53 C52 . . 121.73(16) ?
C54 C53 C52 . . 118.42(16) ?
F54 C54 C55 . . 120.25(16) ?
F54 C54 C53 . . 120.18(16) ?
C55 C54 C53 . . 119.57(15) ?
F55 C55 C54 . . 119.58(15) ?
F55 C55 C56 . . 120.50(16) ?
C54 C55 C56 . . 119.92(16) ?
F56 C56 C55 . . 115.45(15) ?
F56 C56 C51 . . 120.97(15) ?
C55 C56 C51 . . 123.58(16) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 B1 O1 C3 . . . . 2.61(19) ?
C2 B1 O1 C3 . . . . -178.18(15) ?
C2 C1 P1 C11 . . . . -151.99(12) ?
P1 C1 C2 B1 . . . . -56.19(18) ?
O2 B1 C2 C1 . . . . 16.6(2) ?
O1 B1 C2 C1 . . . . -162.57(15) ?
O1 B1 O2 B2 . . . . 1.6(2) ?
C2 B1 O2 B2 . . . . -177.59(15) ?
C51 B2 O2 B1 . . . . -125.69(15) ?
C41 B2 O2 B1 . . . . 117.43(14) ?
C3 B2 O2 B1 . . . . -4.44(16) ?
B1 O1 C3 C31 . . . . 119.78(14) ?
B1 O1 C3 B2 . . . . -5.08(16) ?
O2 B2 C3 O1 . . . . 5.67(15) ?
C51 B2 C3 O1 . . . . 126.24(14) ?
C41 B2 C3 O1 . . . . -109.21(15) ?
O2 B2 C3 C31 . . . . -113.99(15) ?
C51 B2 C3 C31 . . . . 6.6(2) ?
C41 B2 C3 C31 . . . . 131.13(16) ?
C1 P1 C11 C12 . . . . 84.13(15) ?
C1 P1 C11 C16 . . . . -92.74(15) ?
C16 C11 C12 C13 . . . . 2.1(2) ?
P1 C11 C12 C13 . . . . -174.72(13) ?
C16 C11 C12 C17 . . . . -173.53(16) ?
P1 C11 C12 C17 . . . . 9.7(2) ?
C11 C12 C13 C14 . . . . -0.8(3) ?
C17 C12 C13 C14 . . . . 175.31(17) ?
C12 C13 C14 C15 . . . . -0.2(3) ?
C12 C13 C14 C21 . . . . 179.19(16) ?
C13 C14 C15 C16 . . . . -0.2(3) ?
C21 C14 C15 C16 . . . . -179.56(16) ?
C14 C15 C16 C11 . . . . 1.5(3) ?
C14 C15 C16 C25 . . . . -175.00(16) ?
C12 C11 C16 C15 . . . . -2.4(2) ?
P1 C11 C16 C15 . . . . 174.39(13) ?
C12 C11 C16 C25 . . . . 173.70(16) ?
P1 C11 C16 C25 . . . . -9.5(2) ?
C13 C12 C17 C20 . . . . -107.56(18) ?
C11 C12 C17 C20 . . . . 68.1(2) ?
C13 C12 C17 C19 . . . . 126.70(18) ?
C11 C12 C17 C19 . . . . -57.6(2) ?
C13 C12 C17 C18 . . . . 9.5(2) ?
C11 C12 C17 C18 . . . . -174.85(17) ?
C15 C14 C21 C24 . . . . -11.3(2) ?
C13 C14 C21 C24 . . . . 169.32(16) ?
C15 C14 C21 C23 . . . . 108.7(2) ?
C13 C14 C21 C23 . . . . -70.6(2) ?
C15 C14 C21 C22 . . . . -131.15(18) ?
C13 C14 C21 C22 . . . . 49.5(2) ?
C15 C16 C25 C27 . . . . 107.94(17) ?
C11 C16 C25 C27 . . . . -68.2(2) ?
C15 C16 C25 C28 . . . . -8.5(2) ?
C11 C16 C25 C28 . . . . 175.33(17) ?
C15 C16 C25 C26 . . . . -125.93(17) ?
C11 C16 C25 C26 . . . . 57.9(2) ?
O1 C3 C31 C36 . . . . 124.62(16) ?
B2 C3 C31 C36 . . . . -118.24(17) ?
O1 C3 C31 C32 . . . . -58.3(2) ?
B2 C3 C31 C32 . . . . 58.8(2) ?
C36 C31 C32 F32 . . . . -179.32(14) ?
C3 C31 C32 F32 . . . . 3.5(2) ?
C36 C31 C32 C33 . . . . 1.4(2) ?
C3 C31 C32 C33 . . . . -175.80(16) ?
F32 C32 C33 F33 . . . . -0.3(2) ?
C31 C32 C33 F33 . . . . 178.99(16) ?
F32 C32 C33 C34 . . . . -179.91(15) ?
C31 C32 C33 C34 . . . . -0.6(3) ?
F33 C33 C34 F34 . . . . -0.5(3) ?
C32 C33 C34 F34 . . . . 179.11(16) ?
F33 C33 C34 C35 . . . . -179.92(16) ?
C32 C33 C34 C35 . . . . -0.3(3) ?
F34 C34 C35 F35 . . . . 1.5(3) ?
C33 C34 C35 F35 . . . . -179.12(16) ?
F34 C34 C35 C36 . . . . -179.05(16) ?
C33 C34 C35 C36 . . . . 0.4(3) ?
F35 C35 C36 F36 . . . . -0.4(2) ?
C34 C35 C36 F36 . . . . -179.86(16) ?
F35 C35 C36 C31 . . . . 180.00(16) ?
C34 C35 C36 C31 . . . . 0.5(3) ?
C32 C31 C36 F36 . . . . 179.02(15) ?
C3 C31 C36 F36 . . . . -3.7(2) ?
C32 C31 C36 C35 . . . . -1.3(2) ?
C3 C31 C36 C35 . . . . 175.88(16) ?
O2 B2 C41 C46 . . . . -129.28(17) ?
C51 B2 C41 C46 . . . . 110.01(18) ?
C3 B2 C41 C46 . . . . -18.0(2) ?
O2 B2 C41 C42 . . . . 49.82(19) ?
C51 B2 C41 C42 . . . . -70.88(18) ?
C3 B2 C41 C42 . . . . 161.14(15) ?
C46 C41 C42 F42 . . . . -176.56(14) ?
B2 C41 C42 F42 . . . . 4.2(2) ?
C46 C41 C42 C43 . . . . 2.3(2) ?
B2 C41 C42 C43 . . . . -176.93(16) ?
F42 C42 C43 F43 . . . . -2.6(2) ?
C41 C42 C43 F43 . . . . 178.50(16) ?
F42 C42 C43 C44 . . . . 177.12(15) ?
C41 C42 C43 C44 . . . . -1.8(3) ?
F43 C43 C44 F44 . . . . 0.9(3) ?
C42 C43 C44 F44 . . . . -178.79(16) ?
F43 C43 C44 C45 . . . . -179.93(16) ?
C42 C43 C44 C45 . . . . 0.4(3) ?
F44 C44 C45 F45 . . . . 0.8(3) ?
C43 C44 C45 F45 . . . . -178.33(15) ?
F44 C44 C45 C46 . . . . 179.45(15) ?
C43 C44 C45 C46 . . . . 0.3(3) ?
F45 C45 C46 F46 . . . . -0.3(2) ?
C44 C45 C46 F46 . . . . -178.93(15) ?
F45 C45 C46 C41 . . . . 179.00(15) ?
C44 C45 C46 C41 . . . . 0.4(3) ?
C42 C41 C46 F46 . . . . 177.68(15) ?
B2 C41 C46 F46 . . . . -3.2(3) ?
C42 C41 C46 C45 . . . . -1.6(2) ?
B2 C41 C46 C45 . . . . 177.55(17) ?
O2 B2 C51 C56 . . . . -6.7(2) ?
C41 B2 C51 C56 . . . . 110.18(18) ?
C3 B2 C51 C56 . . . . -120.24(17) ?
O2 B2 C51 C52 . . . . 175.52(14) ?
C41 B2 C51 C52 . . . . -67.56(18) ?
C3 B2 C51 C52 . . . . 62.02(19) ?
C56 C51 C52 F52 . . . . -178.13(13) ?
B2 C51 C52 F52 . . . . -0.1(2) ?
C56 C51 C52 C53 . . . . 0.6(2) ?
B2 C51 C52 C53 . . . . 178.61(15) ?
F52 C52 C53 F53 . . . . -0.1(2) ?
C51 C52 C53 F53 . . . . -178.89(14) ?
F52 C52 C53 C54 . . . . 177.80(14) ?
C51 C52 C53 C54 . . . . -1.0(2) ?
F53 C53 C54 F54 . . . . -1.3(2) ?
C52 C53 C54 F54 . . . . -179.29(14) ?
F53 C53 C54 C55 . . . . 178.49(14) ?
C52 C53 C54 C55 . . . . 0.5(2) ?
F54 C54 C55 F55 . . . . 0.3(2) ?
C53 C54 C55 F55 . . . . -179.48(14) ?
F54 C54 C55 C56 . . . . 179.99(15) ?
C53 C54 C55 C56 . . . . 0.2(2) ?
F55 C55 C56 F56 . . . . -0.9(2) ?
C54 C55 C56 F56 . . . . 179.45(14) ?
F55 C55 C56 C51 . . . . 179.10(15) ?
C54 C55 C56 C51 . . . . -0.6(3) ?
C52 C51 C56 F56 . . . . -179.84(14) ?
B2 C51 C56 F56 . . . . 2.3(3) ?
C52 C51 C56 C55 . . . . 0.2(2) ?
B2 C51 C56 C55 . . . . -177.67(16) ?




#=============================================================================
#  end of cif data for "erk9773" (compound 18)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
####################################################################### 
# 
# 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_erk9863
_database_code_depnum_ccdc_archive 'CCDC 2054473'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2019.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H68 B2 F20 O2 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1344.75

_chemical_melting_point          ?

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

_cell_length_a                   11.4236(5)
_cell_length_b                   18.8115(9)
_cell_length_c                   19.7580(8)
_cell_angle_alpha                109.926(2)
_cell_angle_beta                 104.169(2)
_cell_angle_gamma                91.101(2)
_cell_volume                     3845.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.2757
_cell_measurement_theta_max      26.4324
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.114
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388

_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 Bruker AXS area detector scaling and absorption correction.
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo Ims'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            142399
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

The hydrogens at P2 atom were refined freely.

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

_reflns_number_total             14076
_reflns_number_gt                10118
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1214
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_number_reflns         14076
_refine_ls_number_parameters     846
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+1.0474P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2019.1-0'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.2726(2) 0.44061(14) 0.68230(13) 0.0190(5) Uani d . . . 1 . .
B B2 0.4672(2) 0.23398(14) 0.64663(13) 0.0190(5) Uani d . . . 1 . .
O O1 0.35450(12) 0.37238(8) 0.67744(8) 0.0187(3) Uani d . . . 1 . .
O O2 0.50039(12) 0.30799(8) 0.71640(8) 0.0179(3) Uani d . . . 1 . .
P P1 0.48624(5) 0.43421(3) 0.82536(3) 0.01798(12) Uani d . . . 1 . .
P P2 0.50087(5) 0.21431(3) 0.43252(3) 0.01946(13) Uani d . . . 1 . .
H H01 0.6155(19) 0.2503(13) 0.4614(12) 0.021(6) Uiso d . . . 1 . .
H H02 0.438(2) 0.2695(13) 0.4279(13) 0.026(6) Uiso d . . . 1 . .
C C1 0.42793(19) 0.51915(12) 0.81040(12) 0.0204(5) Uani d . . . 1 . .
H H1A 0.436875 0.560926 0.858829 0.024 Uiso calc U . R 1 . .
H H1B 0.472848 0.536502 0.780876 0.024 Uiso calc U . R 1 . .
C C2 0.29281(18) 0.49612(12) 0.76761(12) 0.0202(4) Uani d . . . 1 . .
H H2A 0.253138 0.54261 0.768382 0.024 Uiso calc U . R 1 . .
H H2B 0.253013 0.47029 0.793533 0.024 Uiso calc U . R 1 . .
C C5 0.44468(18) 0.36738(12) 0.72836(11) 0.0177(4) Uani d . . . 1 . .
C C3 0.46801(19) 0.18379(12) 0.50380(11) 0.0199(4) Uani d . . . 1 . .
H H3A 0.384781 0.156906 0.486035 0.024 Uiso calc U . R 1 . .
H H3B 0.52592 0.148257 0.515068 0.024 Uiso calc U . R 1 . .
C C4 0.47907(19) 0.25401(12) 0.57458(11) 0.0182(4) Uani d . . . 1 . .
H H4A 0.41502 0.286283 0.563606 0.022 Uiso calc U . R 1 . .
H H4B 0.558668 0.284049 0.587415 0.022 Uiso calc U . R 1 . .
C C11 0.65006(18) 0.46311(12) 0.86998(11) 0.0186(4) Uani d . . . 1 . .
C C12 0.68376(18) 0.45773(12) 0.94283(11) 0.0191(4) Uani d . . . 1 . .
C C13 0.76663(19) 0.51487(12) 0.99970(12) 0.0213(5) Uani d . . . 1 . .
H H13 0.785853 0.512804 1.048519 0.026 Uiso calc U . R 1 . .
C C14 0.82287(19) 0.57483(12) 0.98910(12) 0.0214(5) Uani d . . . 1 . .
C C15 0.80545(19) 0.57024(13) 0.91547(12) 0.0214(5) Uani d . . . 1 . .
H H15 0.852177 0.606242 0.905881 0.026 Uiso calc U . R 1 . .
C C16 0.72283(19) 0.51545(12) 0.85479(12) 0.0196(4) Uani d . . . 1 . .
C C17 0.6381(2) 0.38927(13) 0.96105(12) 0.0213(5) Uani d . . . 1 . .
C C18 0.7305(2) 0.38113(14) 1.02879(12) 0.0264(5) Uani d . . . 1 . .
H H18A 0.711293 0.331758 1.032371 0.04 Uiso calc U . R 1 . .
H H18B 0.726247 0.422011 1.074563 0.04 Uiso calc U . R 1 . .
H H18C 0.812614 0.384471 1.022443 0.04 Uiso calc U . R 1 . .
C C19 0.5160(2) 0.39813(14) 0.98163(13) 0.0258(5) Uani d . . . 1 . .
H H19A 0.451056 0.394874 0.937461 0.039 Uiso calc U . R 1 . .
H H19B 0.521038 0.447658 1.02112 0.039 Uiso calc U . R 1 . .
H H19C 0.498255 0.357492 0.999402 0.039 Uiso calc U . R 1 . .
C C20 0.6286(2) 0.31464(13) 0.89541(12) 0.0281(5) Uani d . . . 1 . .
H H20A 0.707742 0.308152 0.884536 0.042 Uiso calc U . R 1 . .
H H20B 0.568138 0.316134 0.851279 0.042 Uiso calc U . R 1 . .
H H20C 0.603771 0.271918 0.908435 0.042 Uiso calc U . R 1 . .
C C21 0.9028(2) 0.64060(13) 1.05623(12) 0.0253(5) Uani d . . . 1 . .
C C22 0.8221(2) 0.68225(14) 1.10581(13) 0.0322(6) Uani d . . . 1 . .
H H22A 0.783024 0.646192 1.121713 0.048 Uiso calc U . R 1 . .
H H22B 0.759668 0.703907 1.077403 0.048 Uiso calc U . R 1 . .
H H22C 0.872198 0.723173 1.149866 0.048 Uiso calc U . R 1 . .
C C23 1.0031(2) 0.60861(15) 1.10161(14) 0.0347(6) Uani d . . . 1 . .
H H23A 1.054162 0.650608 1.144147 0.052 Uiso calc U . R 1 . .
H H23B 1.053139 0.580871 1.069685 0.052 Uiso calc U . R 1 . .
H H23C 0.965878 0.573984 1.119889 0.052 Uiso calc U . R 1 . .
C C24 0.9629(2) 0.69849(14) 1.03254(13) 0.0306(5) Uani d . . . 1 . .
H H24A 1.011903 0.739382 1.077075 0.046 Uiso calc U . R 1 . .
H H24B 0.89995 0.719979 1.004282 0.046 Uiso calc U . R 1 . .
H H24C 1.01517 0.673106 1.001137 0.046 Uiso calc U . R 1 . .
C C25 0.73082(19) 0.51474(12) 0.77713(12) 0.0204(5) Uani d . . . 1 . .
C C26 0.8621(2) 0.49956(14) 0.77294(13) 0.0259(5) Uani d . . . 1 . .
H H26A 0.877403 0.449934 0.777098 0.039 Uiso calc U . R 1 . .
H H26B 0.919818 0.539455 0.813977 0.039 Uiso calc U . R 1 . .
H H26C 0.871999 0.499671 0.7251 0.039 Uiso calc U . R 1 . .
C C27 0.7080(2) 0.59236(13) 0.76845(12) 0.0254(5) Uani d . . . 1 . .
H H27A 0.71569 0.59035 0.719533 0.038 Uiso calc U . R 1 . .
H H27B 0.767765 0.632356 0.807926 0.038 Uiso calc U . R 1 . .
H H27C 0.625948 0.603561 0.772404 0.038 Uiso calc U . R 1 . .
C C28 0.6480(2) 0.45233(13) 0.70918(12) 0.0237(5) Uani d . . . 1 . .
H H28A 0.563328 0.46305 0.704577 0.035 Uiso calc U . R 1 . .
H H28B 0.656878 0.40304 0.715389 0.035 Uiso calc U . R 1 . .
H H28C 0.670532 0.450907 0.664006 0.035 Uiso calc U . R 1 . .
C C31 0.48212(19) 0.14572(12) 0.34032(11) 0.0198(4) Uani d . . . 1 . .
C C32 0.5810(2) 0.10401(13) 0.32253(12) 0.0238(5) Uani d . . . 1 . .
C C33 0.5575(2) 0.04521(14) 0.25290(13) 0.0288(5) Uani d . . . 1 . .
H H33 0.622341 0.017391 0.240091 0.035 Uiso calc U . R 1 . .
C C34 0.4439(2) 0.02565(13) 0.20165(12) 0.0285(5) Uani d . . . 1 . .
C C35 0.3513(2) 0.06832(13) 0.22006(12) 0.0264(5) Uani d . . . 1 . .
H H35 0.273961 0.055791 0.184692 0.032 Uiso calc U . R 1 . .
C C36 0.3648(2) 0.12846(12) 0.28727(12) 0.0226(5) Uani d . . . 1 . .
C C37 0.7138(2) 0.11912(13) 0.37361(13) 0.0277(5) Uani d . . . 1 . .
C C38 0.7764(2) 0.19625(15) 0.38210(14) 0.0325(6) Uani d . . . 1 . .
H H38A 0.857667 0.205788 0.416731 0.049 Uiso calc U . R 1 . .
H H38B 0.72803 0.236929 0.401704 0.049 Uiso calc U . R 1 . .
H H38C 0.783404 0.195034 0.333269 0.049 Uiso calc U . R 1 . .
C C39 0.7185(2) 0.11264(14) 0.45017(13) 0.0290(5) Uani d . . . 1 . .
H H39A 0.663379 0.068472 0.442838 0.043 Uiso calc U . R 1 . .
H H39B 0.69339 0.158907 0.482048 0.043 Uiso calc U . R 1 . .
H H39C 0.801532 0.106437 0.474129 0.043 Uiso calc U . R 1 . .
C C40 0.7933(2) 0.05844(16) 0.33938(16) 0.0423(7) Uani d . . . 1 . .
H H40A 0.875946 0.069623 0.37249 0.063 Uiso calc U . R 1 . .
H H40B 0.795529 0.05933 0.290412 0.063 Uiso calc U . R 1 . .
H H40C 0.758591 0.007978 0.333585 0.063 Uiso calc U . R 1 . .
C C41 0.4178(3) -0.04125(15) 0.12614(13) 0.0375(6) Uani d . . . 1 . .
C C42 0.5316(3) -0.07891(18) 0.11369(15) 0.0534(8) Uani d . . . 1 . .
H H42A 0.591054 -0.042128 0.111392 0.08 Uiso calc U . R 1 . .
H H42B 0.510208 -0.12261 0.066621 0.08 Uiso calc U . R 1 . .
H H42C 0.566706 -0.096187 0.15507 0.08 Uiso calc U . R 1 . .
C C43 0.3225(3) -0.10085(16) 0.12468(16) 0.0519(8) Uani d . . . 1 . .
H H43A 0.354646 -0.120324 0.164873 0.078 Uiso calc U . R 1 . .
H H43B 0.303457 -0.142917 0.076414 0.078 Uiso calc U . R 1 . .
H H43C 0.24845 -0.077351 0.131831 0.078 Uiso calc U . R 1 . .
C C44 0.3683(3) -0.01141(17) 0.06220(14) 0.0495(8) Uani d . . . 1 . .
H H44A 0.293275 0.011318 0.068104 0.074 Uiso calc U . R 1 . .
H H44B 0.351391 -0.053678 0.014159 0.074 Uiso calc U . R 1 . .
H H44C 0.428859 0.027111 0.063684 0.074 Uiso calc U . R 1 . .
C C45 0.2534(2) 0.17382(13) 0.29653(12) 0.0243(5) Uani d . . . 1 . .
C C46 0.1388(2) 0.13497(15) 0.23113(14) 0.0337(6) Uani d . . . 1 . .
H H46A 0.070254 0.164336 0.239042 0.051 Uiso calc U . R 1 . .
H H46B 0.119139 0.08322 0.229104 0.051 Uiso calc U . R 1 . .
H H46C 0.154649 0.132832 0.183961 0.051 Uiso calc U . R 1 . .
C C47 0.2790(2) 0.25327(13) 0.29361(13) 0.0282(5) Uani d . . . 1 . .
H H47A 0.210668 0.282547 0.302354 0.042 Uiso calc U . R 1 . .
H H47B 0.289298 0.247958 0.244366 0.042 Uiso calc U . R 1 . .
H H47C 0.353374 0.279862 0.332239 0.042 Uiso calc U . R 1 . .
C C48 0.2140(2) 0.17912(14) 0.36741(13) 0.0282(5) Uani d . . . 1 . .
H H48A 0.272082 0.215576 0.411448 0.042 Uiso calc U . R 1 . .
H H48B 0.212114 0.128965 0.372192 0.042 Uiso calc U . R 1 . .
H H48C 0.132941 0.196174 0.363554 0.042 Uiso calc U . R 1 . .
C C51 0.31238(18) 0.48058(12) 0.62768(12) 0.0200(5) Uani d . . . 1 . .
C C52 0.34966(19) 0.55729(12) 0.64693(12) 0.0211(5) Uani d . . . 1 . .
C C53 0.3814(2) 0.58844(13) 0.59945(13) 0.0247(5) Uani d . . . 1 . .
C C54 0.3768(2) 0.54342(14) 0.52759(13) 0.0258(5) Uani d . . . 1 . .
C C55 0.3386(2) 0.46700(14) 0.50431(12) 0.0261(5) Uani d . . . 1 . .
C C56 0.3078(2) 0.43770(13) 0.55360(12) 0.0226(5) Uani d . . . 1 . .
C C61 0.13330(19) 0.39857(12) 0.64842(12) 0.0207(5) Uani d . . . 1 . .
C C62 0.09411(19) 0.34682(13) 0.67703(12) 0.0234(5) Uani d . . . 1 . .
C C63 -0.0223(2) 0.31157(13) 0.65590(13) 0.0272(5) Uani d . . . 1 . .
C C64 -0.1086(2) 0.32727(14) 0.60201(14) 0.0310(6) Uani d . . . 1 . .
C C65 -0.0762(2) 0.37756(15) 0.57171(13) 0.0325(6) Uani d . . . 1 . .
C C66 0.0415(2) 0.41235(14) 0.59540(13) 0.0272(5) Uani d . . . 1 . .
C C71 0.57258(19) 0.17926(12) 0.66453(11) 0.0187(4) Uani d . . . 1 . .
C C72 0.68983(19) 0.20569(12) 0.71121(11) 0.0190(4) Uani d . . . 1 . .
C C73 0.77568(19) 0.15845(13) 0.72742(12) 0.0218(5) Uani d . . . 1 . .
C C74 0.74867(19) 0.08081(13) 0.69342(12) 0.0228(5) Uani d . . . 1 . .
C C75 0.6364(2) 0.05169(12) 0.64407(12) 0.0219(5) Uani d . . . 1 . .
C C76 0.55239(19) 0.10070(12) 0.63153(12) 0.0204(5) Uani d . . . 1 . .
C C81 0.33373(19) 0.19807(12) 0.64506(12) 0.0204(5) Uani d . . . 1 . .
C C82 0.2259(2) 0.18736(13) 0.59041(12) 0.0239(5) Uani d . . . 1 . .
C C83 0.1166(2) 0.15534(14) 0.59180(13) 0.0293(5) Uani d . . . 1 . .
C C84 0.1097(2) 0.13464(14) 0.65066(15) 0.0312(6) Uani d . . . 1 . .
C C85 0.2134(2) 0.14633(13) 0.70800(13) 0.0277(5) Uani d . . . 1 . .
C C86 0.3208(2) 0.17660(13) 0.70391(12) 0.0235(5) Uani d . . . 1 . .
F F52 0.35489(12) 0.60844(7) 0.71538(7) 0.0269(3) Uani d . . . 1 . .
F F53 0.41698(12) 0.66397(8) 0.62313(8) 0.0324(3) Uani d . . . 1 . .
F F54 0.40608(12) 0.57379(9) 0.48042(8) 0.0350(3) Uani d . . . 1 . .
F F55 0.33147(13) 0.42119(8) 0.43328(7) 0.0357(3) Uani d . . . 1 . .
F F56 0.26712(12) 0.36257(7) 0.52579(7) 0.0279(3) Uani d . . . 1 . .
F F62 0.17455(11) 0.32916(8) 0.73062(7) 0.0276(3) Uani d . . . 1 . .
F F63 -0.05279(12) 0.26209(8) 0.68593(9) 0.0390(4) Uani d . . . 1 . .
F F64 -0.22359(12) 0.29376(9) 0.58002(9) 0.0444(4) Uani d . . . 1 . .
F F65 -0.16037(13) 0.39251(10) 0.51845(9) 0.0505(4) Uani d . . . 1 . .
F F66 0.06338(12) 0.46273(9) 0.56352(8) 0.0407(4) Uani d . . . 1 . .
F F72 0.72711(11) 0.28101(7) 0.74420(7) 0.0233(3) Uani d . . . 1 . .
F F73 0.88447(11) 0.18777(8) 0.77637(7) 0.0295(3) Uani d . . . 1 . .
F F74 0.83067(12) 0.03390(8) 0.70831(8) 0.0321(3) Uani d . . . 1 . .
F F75 0.60974(12) -0.02445(7) 0.60814(7) 0.0296(3) Uani d . . . 1 . .
F F76 0.44296(11) 0.06649(7) 0.58205(7) 0.0250(3) Uani d . . . 1 . .
F F82 0.22115(11) 0.20794(8) 0.53030(7) 0.0324(3) Uani d . . . 1 . .
F F83 0.01547(12) 0.14637(10) 0.53525(8) 0.0451(4) Uani d . . . 1 . .
F F84 0.00443(13) 0.10259(9) 0.65218(9) 0.0443(4) Uani d . . . 1 . .
F F85 0.20859(13) 0.12675(8) 0.76723(8) 0.0387(4) Uani d . . . 1 . .
F F86 0.41895(12) 0.18523(8) 0.76194(7) 0.0299(3) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.593(3) ?
B1 C2 . 1.608(3) ?
B1 C61 . 1.636(3) ?
B1 C51 . 1.648(3) ?
B2 O2 . 1.549(3) ?
B2 C4 . 1.626(3) ?
B2 C81 . 1.645(3) ?
B2 C71 . 1.649(3) ?
O1 C5 . 1.282(2) ?
O2 C5 . 1.277(2) ?
P1 C1 . 1.831(2) ?
P1 C5 . 1.835(2) ?
P1 C11 . 1.844(2) ?
P2 C31 . 1.796(2) ?
P2 C3 . 1.804(2) ?
P2 H01 . 1.35(2) ?
P2 H02 . 1.29(2) ?
C1 C2 . 1.540(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.538(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C11 C16 . 1.429(3) ?
C11 C12 . 1.435(3) ?
C12 C13 . 1.390(3) ?
C12 C17 . 1.563(3) ?
C13 C14 . 1.388(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.391(3) ?
C14 C21 . 1.539(3) ?
C15 C16 . 1.399(3) ?
C15 H15 . 0.95 ?
C16 C25 . 1.555(3) ?
C17 C20 . 1.533(3) ?
C17 C19 . 1.542(3) ?
C17 C18 . 1.544(3) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C24 . 1.534(3) ?
C21 C22 . 1.540(3) ?
C21 C23 . 1.540(3) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C28 . 1.529(3) ?
C25 C27 . 1.547(3) ?
C25 C26 . 1.548(3) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C31 C32 . 1.433(3) ?
C31 C36 . 1.436(3) ?
C32 C33 . 1.400(3) ?
C32 C37 . 1.562(3) ?
C33 C34 . 1.389(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.385(3) ?
C34 C41 . 1.545(3) ?
C35 C36 . 1.391(3) ?
C35 H35 . 0.95 ?
C36 C45 . 1.559(3) ?
C37 C38 . 1.543(3) ?
C37 C39 . 1.547(3) ?
C37 C40 . 1.549(3) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C42 . 1.525(4) ?
C41 C43 . 1.536(4) ?
C41 C44 . 1.542(3) ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 C47 . 1.541(3) ?
C45 C48 . 1.545(3) ?
C45 C46 . 1.552(3) ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C51 C52 . 1.390(3) ?
C51 C56 . 1.397(3) ?
C52 F52 . 1.353(2) ?
C52 C53 . 1.374(3) ?
C53 F53 . 1.354(3) ?
C53 C54 . 1.370(3) ?
C54 F54 . 1.347(2) ?
C54 C55 . 1.377(3) ?
C55 F55 . 1.355(3) ?
C55 C56 . 1.379(3) ?
C56 F56 . 1.355(3) ?
C61 C66 . 1.386(3) ?
C61 C62 . 1.396(3) ?
C62 F62 . 1.360(2) ?
C62 C63 . 1.374(3) ?
C63 F63 . 1.343(3) ?
C63 C64 . 1.380(3) ?
C64 F64 . 1.347(3) ?
C64 C65 . 1.368(4) ?
C65 F65 . 1.352(3) ?
C65 C66 . 1.380(3) ?
C66 F66 . 1.354(3) ?
C71 C76 . 1.385(3) ?
C71 C72 . 1.396(3) ?
C72 F72 . 1.351(2) ?
C72 C73 . 1.388(3) ?
C73 F73 . 1.344(2) ?
C73 C74 . 1.375(3) ?
C74 F74 . 1.348(2) ?
C74 C75 . 1.375(3) ?
C75 F75 . 1.354(2) ?
C75 C76 . 1.381(3) ?
C76 F76 . 1.369(2) ?
C81 C82 . 1.384(3) ?
C81 C86 . 1.392(3) ?
C82 F82 . 1.359(3) ?
C82 C83 . 1.386(3) ?
C83 F83 . 1.357(3) ?
C83 C84 . 1.365(3) ?
C84 F84 . 1.346(3) ?
C84 C85 . 1.378(3) ?
C85 F85 . 1.354(3) ?
C85 C86 . 1.375(3) ?
C86 F86 . 1.354(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 C2 . . 110.78(16) ?
O1 B1 C61 . . 104.15(17) ?
C2 B1 C61 . . 109.97(18) ?
O1 B1 C51 . . 103.87(16) ?
C2 B1 C51 . . 114.91(18) ?
C61 B1 C51 . . 112.47(17) ?
O2 B2 C4 . . 108.72(17) ?
O2 B2 C81 . . 105.14(17) ?
C4 B2 C81 . . 118.05(17) ?
O2 B2 C71 . . 104.45(16) ?
C4 B2 C71 . . 108.97(17) ?
C81 B2 C71 . . 110.58(17) ?
C5 O1 B1 . . 127.58(16) ?
C5 O2 B2 . . 127.54(16) ?
C1 P1 C5 . . 99.55(9) ?
C1 P1 C11 . . 104.32(10) ?
C5 P1 C11 . . 116.27(9) ?
C31 P2 C3 . . 119.32(10) ?
C31 P2 H01 . . 111.0(9) ?
C3 P2 H01 . . 105.9(9) ?
C31 P2 H02 . . 109.0(10) ?
C3 P2 H02 . . 108.4(10) ?
H01 P2 H02 . . 101.8(14) ?
C2 C1 P1 . . 106.38(14) ?
C2 C1 H1A . . 110.5 ?
P1 C1 H1A . . 110.5 ?
C2 C1 H1B . . 110.5 ?
P1 C1 H1B . . 110.5 ?
H1A C1 H1B . . 108.6 ?
C1 C2 B1 . . 112.96(17) ?
C1 C2 H2A . . 109.0 ?
B1 C2 H2A . . 109.0 ?
C1 C2 H2B . . 109.0 ?
B1 C2 H2B . . 109.0 ?
H2A C2 H2B . . 107.8 ?
O2 C5 O1 . . 120.25(19) ?
O2 C5 P1 . . 115.27(14) ?
O1 C5 P1 . . 123.70(15) ?
C4 C3 P2 . . 108.91(14) ?
C4 C3 H3A . . 109.9 ?
P2 C3 H3A . . 109.9 ?
C4 C3 H3B . . 109.9 ?
P2 C3 H3B . . 109.9 ?
H3A C3 H3B . . 108.3 ?
C3 C4 B2 . . 114.10(17) ?
C3 C4 H4A . . 108.7 ?
B2 C4 H4A . . 108.7 ?
C3 C4 H4B . . 108.7 ?
B2 C4 H4B . . 108.7 ?
H4A C4 H4B . . 107.6 ?
C16 C11 C12 . . 118.39(18) ?
C16 C11 P1 . . 124.70(15) ?
C12 C11 P1 . . 111.15(15) ?
C13 C12 C11 . . 118.08(19) ?
C13 C12 C17 . . 117.96(18) ?
C11 C12 C17 . . 123.88(18) ?
C14 C13 C12 . . 123.6(2) ?
C14 C13 H13 . . 118.2 ?
C12 C13 H13 . . 118.2 ?
C13 C14 C15 . . 116.3(2) ?
C13 C14 C21 . . 120.55(19) ?
C15 C14 C21 . . 123.1(2) ?
C14 C15 C16 . . 123.5(2) ?
C14 C15 H15 . . 118.2 ?
C16 C15 H15 . . 118.2 ?
C15 C16 C11 . . 117.85(19) ?
C15 C16 C25 . . 114.34(19) ?
C11 C16 C25 . . 127.54(19) ?
C20 C17 C19 . . 110.07(19) ?
C20 C17 C18 . . 106.30(18) ?
C19 C17 C18 . . 106.20(17) ?
C20 C17 C12 . . 110.21(17) ?
C19 C17 C12 . . 113.46(17) ?
C18 C17 C12 . . 110.29(18) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C24 C21 C14 . . 112.55(18) ?
C24 C21 C22 . . 108.2(2) ?
C14 C21 C22 . . 108.41(18) ?
C24 C21 C23 . . 108.59(19) ?
C14 C21 C23 . . 109.62(19) ?
C22 C21 C23 . . 109.43(19) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C28 C25 C27 . . 108.29(17) ?
C28 C25 C26 . . 105.55(18) ?
C27 C25 C26 . . 108.40(18) ?
C28 C25 C16 . . 116.09(18) ?
C27 C25 C16 . . 111.60(18) ?
C26 C25 C16 . . 106.50(17) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C32 C31 C36 . . 120.59(19) ?
C32 C31 P2 . . 119.79(16) ?
C36 C31 P2 . . 119.39(16) ?
C33 C32 C31 . . 117.5(2) ?
C33 C32 C37 . . 116.8(2) ?
C31 C32 C37 . . 125.74(19) ?
C34 C33 C32 . . 123.1(2) ?
C34 C33 H33 . . 118.5 ?
C32 C33 H33 . . 118.5 ?
C35 C34 C33 . . 117.8(2) ?
C35 C34 C41 . . 119.5(2) ?
C33 C34 C41 . . 122.7(2) ?
C34 C35 C36 . . 123.9(2) ?
C34 C35 H35 . . 118.0 ?
C36 C35 H35 . . 118.0 ?
C35 C36 C31 . . 117.1(2) ?
C35 C36 C45 . . 117.07(19) ?
C31 C36 C45 . . 125.78(19) ?
C38 C37 C39 . . 112.0(2) ?
C38 C37 C40 . . 105.8(2) ?
C39 C37 C40 . . 104.5(2) ?
C38 C37 C32 . . 111.08(19) ?
C39 C37 C32 . . 111.77(19) ?
C40 C37 C32 . . 111.4(2) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C37 C39 H39A . . 109.5 ?
C37 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C37 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C37 C40 H40A . . 109.5 ?
C37 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C37 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C42 C41 C43 . . 108.9(2) ?
C42 C41 C44 . . 108.2(2) ?
C43 C41 C44 . . 109.6(2) ?
C42 C41 C34 . . 112.2(2) ?
C43 C41 C34 . . 108.8(2) ?
C44 C41 C34 . . 109.2(2) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C41 C44 H44A . . 109.5 ?
C41 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C41 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C47 C45 C48 . . 111.41(19) ?
C47 C45 C46 . . 105.55(18) ?
C48 C45 C46 . . 104.45(19) ?
C47 C45 C36 . . 109.87(19) ?
C48 C45 C36 . . 113.64(17) ?
C46 C45 C36 . . 111.51(19) ?
C45 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C45 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C45 C47 H47A . . 109.5 ?
C45 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C45 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C45 C48 H48A . . 109.5 ?
C45 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C45 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C52 C51 C56 . . 112.82(19) ?
C52 C51 B1 . . 126.20(19) ?
C56 C51 B1 . . 120.96(19) ?
F52 C52 C53 . . 114.11(19) ?
F52 C52 C51 . . 121.51(19) ?
C53 C52 C51 . . 124.4(2) ?
F53 C53 C54 . . 119.4(2) ?
F53 C53 C52 . . 120.3(2) ?
C54 C53 C52 . . 120.3(2) ?
F54 C54 C53 . . 120.6(2) ?
F54 C54 C55 . . 120.9(2) ?
C53 C54 C55 . . 118.5(2) ?
F55 C55 C54 . . 119.9(2) ?
F55 C55 C56 . . 120.5(2) ?
C54 C55 C56 . . 119.6(2) ?
F56 C56 C55 . . 116.11(19) ?
F56 C56 C51 . . 119.43(19) ?
C55 C56 C51 . . 124.4(2) ?
C66 C61 C62 . . 113.1(2) ?
C66 C61 B1 . . 126.7(2) ?
C62 C61 B1 . . 120.07(18) ?
F62 C62 C63 . . 115.7(2) ?
F62 C62 C61 . . 119.27(19) ?
C63 C62 C61 . . 125.0(2) ?
F63 C63 C62 . . 121.5(2) ?
F63 C63 C64 . . 119.9(2) ?
C62 C63 C64 . . 118.6(2) ?
F64 C64 C65 . . 120.5(2) ?
F64 C64 C63 . . 120.2(2) ?
C65 C64 C63 . . 119.3(2) ?
F65 C65 C64 . . 119.4(2) ?
F65 C65 C66 . . 120.6(2) ?
C64 C65 C66 . . 120.0(2) ?
F66 C66 C65 . . 115.4(2) ?
F66 C66 C61 . . 120.7(2) ?
C65 C66 C61 . . 123.9(2) ?
C76 C71 C72 . . 113.26(19) ?
C76 C71 B2 . . 121.81(18) ?
C72 C71 B2 . . 124.90(19) ?
F72 C72 C73 . . 115.22(18) ?
F72 C72 C71 . . 120.94(18) ?
C73 C72 C71 . . 123.8(2) ?
F73 C73 C74 . . 119.70(18) ?
F73 C73 C72 . . 120.69(19) ?
C74 C73 C72 . . 119.61(19) ?
F74 C74 C75 . . 120.4(2) ?
F74 C74 C73 . . 120.60(19) ?
C75 C74 C73 . . 118.98(19) ?
F75 C75 C74 . . 119.80(19) ?
F75 C75 C76 . . 120.77(19) ?
C74 C75 C76 . . 119.4(2) ?
F76 C76 C75 . . 115.25(19) ?
F76 C76 C71 . . 120.00(18) ?
C75 C76 C71 . . 124.74(19) ?
C82 C81 C86 . . 113.2(2) ?
C82 C81 B2 . . 126.79(19) ?
C86 C81 B2 . . 119.97(19) ?
F82 C82 C81 . . 120.99(19) ?
F82 C82 C83 . . 115.13(19) ?
C81 C82 C83 . . 123.9(2) ?
F83 C83 C84 . . 120.0(2) ?
F83 C83 C82 . . 119.8(2) ?
C84 C83 C82 . . 120.2(2) ?
F84 C84 C83 . . 120.8(2) ?
F84 C84 C85 . . 120.8(2) ?
C83 C84 C85 . . 118.5(2) ?
F85 C85 C86 . . 120.8(2) ?
F85 C85 C84 . . 119.5(2) ?
C86 C85 C84 . . 119.7(2) ?
F86 C86 C85 . . 116.1(2) ?
F86 C86 C81 . . 119.47(19) ?
C85 C86 C81 . . 124.4(2) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 B1 O1 C5 . . . . -15.0(3) ?
C61 B1 O1 C5 . . . . -133.20(19) ?
C51 B1 O1 C5 . . . . 108.9(2) ?
C4 B2 O2 C5 . . . . 63.8(2) ?
C81 B2 O2 C5 . . . . -63.5(2) ?
C71 B2 O2 C5 . . . . -179.99(17) ?
C5 P1 C1 C2 . . . . 55.32(15) ?
C11 P1 C1 C2 . . . . 175.73(14) ?
P1 C1 C2 B1 . . . . -71.49(19) ?
O1 B1 C2 C1 . . . . 48.4(2) ?
C61 B1 C2 C1 . . . . 162.96(17) ?
C51 B1 C2 C1 . . . . -68.9(2) ?
B2 O2 C5 O1 . . . . -4.8(3) ?
B2 O2 C5 P1 . . . . 165.52(15) ?
B1 O1 C5 O2 . . . . 178.76(17) ?
B1 O1 C5 P1 . . . . 9.3(3) ?
C1 P1 C5 O2 . . . . 162.17(15) ?
C11 P1 C5 O2 . . . . 50.91(18) ?
C1 P1 C5 O1 . . . . -27.90(19) ?
C11 P1 C5 O1 . . . . -139.16(17) ?
C31 P2 C3 C4 . . . . -174.50(13) ?
P2 C3 C4 B2 . . . . -173.23(14) ?
O2 B2 C4 C3 . . . . 170.99(16) ?
C81 B2 C4 C3 . . . . -69.5(2) ?
C71 B2 C4 C3 . . . . 57.7(2) ?
C1 P1 C11 C16 . . . . -33.5(2) ?
C5 P1 C11 C16 . . . . 74.9(2) ?
C1 P1 C11 C12 . . . . 119.08(16) ?
C5 P1 C11 C12 . . . . -132.45(15) ?
C16 C11 C12 C13 . . . . 14.7(3) ?
P1 C11 C12 C13 . . . . -139.88(17) ?
C16 C11 C12 C17 . . . . -161.99(19) ?
P1 C11 C12 C17 . . . . 43.5(2) ?
C11 C12 C13 C14 . . . . -3.2(3) ?
C17 C12 C13 C14 . . . . 173.66(19) ?
C12 C13 C14 C15 . . . . -8.6(3) ?
C12 C13 C14 C21 . . . . 173.3(2) ?
C13 C14 C15 C16 . . . . 9.2(3) ?
C21 C14 C15 C16 . . . . -172.7(2) ?
C14 C15 C16 C11 . . . . 2.0(3) ?
C14 C15 C16 C25 . . . . -172.48(19) ?
C12 C11 C16 C15 . . . . -14.1(3) ?
P1 C11 C16 C15 . . . . 136.75(18) ?
C12 C11 C16 C25 . . . . 159.6(2) ?
P1 C11 C16 C25 . . . . -49.6(3) ?
C13 C12 C17 C20 . . . . -140.0(2) ?
C11 C12 C17 C20 . . . . 36.6(3) ?
C13 C12 C17 C19 . . . . 96.0(2) ?
C11 C12 C17 C19 . . . . -87.3(2) ?
C13 C12 C17 C18 . . . . -23.0(3) ?
C11 C12 C17 C18 . . . . 153.7(2) ?
C13 C14 C21 C24 . . . . 176.45(19) ?
C15 C14 C21 C24 . . . . -1.6(3) ?
C13 C14 C21 C22 . . . . -63.9(3) ?
C15 C14 C21 C22 . . . . 118.1(2) ?
C13 C14 C21 C23 . . . . 55.5(3) ?
C15 C14 C21 C23 . . . . -122.5(2) ?
C15 C16 C25 C28 . . . . 176.11(19) ?
C11 C16 C25 C28 . . . . 2.2(3) ?
C15 C16 C25 C27 . . . . -59.2(2) ?
C11 C16 C25 C27 . . . . 127.0(2) ?
C15 C16 C25 C26 . . . . 59.0(2) ?
C11 C16 C25 C26 . . . . -114.9(2) ?
C3 P2 C31 C32 . . . . -88.41(19) ?
C3 P2 C31 C36 . . . . 86.06(19) ?
C36 C31 C32 C33 . . . . -1.6(3) ?
P2 C31 C32 C33 . . . . 172.80(17) ?
C36 C31 C32 C37 . . . . 177.4(2) ?
P2 C31 C32 C37 . . . . -8.2(3) ?
C31 C32 C33 C34 . . . . -0.6(3) ?
C37 C32 C33 C34 . . . . -179.7(2) ?
C32 C33 C34 C35 . . . . 2.1(4) ?
C32 C33 C34 C41 . . . . -177.7(2) ?
C33 C34 C35 C36 . . . . -1.3(4) ?
C41 C34 C35 C36 . . . . 178.5(2) ?
C34 C35 C36 C31 . . . . -0.8(3) ?
C34 C35 C36 C45 . . . . 176.0(2) ?
C32 C31 C36 C35 . . . . 2.3(3) ?
P2 C31 C36 C35 . . . . -172.12(16) ?
C32 C31 C36 C45 . . . . -174.2(2) ?
P2 C31 C36 C45 . . . . 11.4(3) ?
C33 C32 C37 C38 . . . . 111.5(2) ?
C31 C32 C37 C38 . . . . -67.5(3) ?
C33 C32 C37 C39 . . . . -122.7(2) ?
C31 C32 C37 C39 . . . . 58.4(3) ?
C33 C32 C37 C40 . . . . -6.1(3) ?
C31 C32 C37 C40 . . . . 174.9(2) ?
C35 C34 C41 C42 . . . . 177.0(2) ?
C33 C34 C41 C42 . . . . -3.3(4) ?
C35 C34 C41 C43 . . . . -62.5(3) ?
C33 C34 C41 C43 . . . . 117.3(3) ?
C35 C34 C41 C44 . . . . 57.1(3) ?
C33 C34 C41 C44 . . . . -123.1(3) ?
C35 C36 C45 C47 . . . . -108.5(2) ?
C31 C36 C45 C47 . . . . 68.0(3) ?
C35 C36 C45 C48 . . . . 125.9(2) ?
C31 C36 C45 C48 . . . . -57.6(3) ?
C35 C36 C45 C46 . . . . 8.2(3) ?
C31 C36 C45 C46 . . . . -175.3(2) ?
O1 B1 C51 C52 . . . . -127.5(2) ?
C2 B1 C51 C52 . . . . -6.3(3) ?
C61 B1 C51 C52 . . . . 120.5(2) ?
O1 B1 C51 C56 . . . . 54.3(2) ?
C2 B1 C51 C56 . . . . 175.43(18) ?
C61 B1 C51 C56 . . . . -57.7(3) ?
C56 C51 C52 F52 . . . . 177.24(18) ?
B1 C51 C52 F52 . . . . -1.1(3) ?
C56 C51 C52 C53 . . . . -1.2(3) ?
B1 C51 C52 C53 . . . . -179.6(2) ?
F52 C52 C53 F53 . . . . 1.6(3) ?
C51 C52 C53 F53 . . . . -179.84(19) ?
F52 C52 C53 C54 . . . . -178.15(19) ?
C51 C52 C53 C54 . . . . 0.4(3) ?
F53 C53 C54 F54 . . . . -0.7(3) ?
C52 C53 C54 F54 . . . . 179.03(19) ?
F53 C53 C54 C55 . . . . -179.01(19) ?
C52 C53 C54 C55 . . . . 0.7(3) ?
F54 C54 C55 F55 . . . . 0.8(3) ?
C53 C54 C55 F55 . . . . 179.10(19) ?
F54 C54 C55 C56 . . . . -179.23(19) ?
C53 C54 C55 C56 . . . . -0.9(3) ?
F55 C55 C56 F56 . . . . -2.2(3) ?
C54 C55 C56 F56 . . . . 177.81(19) ?
F55 C55 C56 C51 . . . . 180.00(19) ?
C54 C55 C56 C51 . . . . 0.0(3) ?
C52 C51 C56 F56 . . . . -176.71(18) ?
B1 C51 C56 F56 . . . . 1.7(3) ?
C52 C51 C56 C55 . . . . 1.0(3) ?
B1 C51 C56 C55 . . . . 179.5(2) ?
O1 B1 C61 C66 . . . . -132.3(2) ?
C2 B1 C61 C66 . . . . 109.0(2) ?
C51 B1 C61 C66 . . . . -20.5(3) ?
O1 B1 C61 C62 . . . . 52.7(2) ?
C2 B1 C61 C62 . . . . -66.0(3) ?
C51 B1 C61 C62 . . . . 164.52(19) ?
C66 C61 C62 F62 . . . . -178.80(19) ?
B1 C61 C62 F62 . . . . -3.1(3) ?
C66 C61 C62 C63 . . . . 0.5(3) ?
B1 C61 C62 C63 . . . . 176.1(2) ?
F62 C62 C63 F63 . . . . -1.0(3) ?
C61 C62 C63 F63 . . . . 179.7(2) ?
F62 C62 C63 C64 . . . . 179.7(2) ?
C61 C62 C63 C64 . . . . 0.4(4) ?
F63 C63 C64 F64 . . . . 0.7(3) ?
C62 C63 C64 F64 . . . . -180.0(2) ?
F63 C63 C64 C65 . . . . -179.8(2) ?
C62 C63 C64 C65 . . . . -0.5(4) ?
F64 C64 C65 F65 . . . . -1.1(4) ?
C63 C64 C65 F65 . . . . 179.4(2) ?
F64 C64 C65 C66 . . . . 179.1(2) ?
C63 C64 C65 C66 . . . . -0.4(4) ?
F65 C65 C66 F66 . . . . 2.0(3) ?
C64 C65 C66 F66 . . . . -178.2(2) ?
F65 C65 C66 C61 . . . . -178.4(2) ?
C64 C65 C66 C61 . . . . 1.4(4) ?
C62 C61 C66 F66 . . . . 178.2(2) ?
B1 C61 C66 F66 . . . . 2.9(4) ?
C62 C61 C66 C65 . . . . -1.3(3) ?
B1 C61 C66 C65 . . . . -176.7(2) ?
O2 B2 C71 C76 . . . . 155.20(19) ?
C4 B2 C71 C76 . . . . -88.8(2) ?
C81 B2 C71 C76 . . . . 42.6(3) ?
O2 B2 C71 C72 . . . . -26.9(3) ?
C4 B2 C71 C72 . . . . 89.2(2) ?
C81 B2 C71 C72 . . . . -139.5(2) ?
C76 C71 C72 F72 . . . . 175.88(18) ?
B2 C71 C72 F72 . . . . -2.2(3) ?
C76 C71 C72 C73 . . . . -4.2(3) ?
B2 C71 C72 C73 . . . . 177.7(2) ?
F72 C72 C73 F73 . . . . 4.0(3) ?
C71 C72 C73 F73 . . . . -175.98(19) ?
F72 C72 C73 C74 . . . . -176.54(19) ?
C71 C72 C73 C74 . . . . 3.5(3) ?
F73 C73 C74 F74 . . . . -0.5(3) ?
C72 C73 C74 F74 . . . . 179.98(19) ?
F73 C73 C74 C75 . . . . 179.30(19) ?
C72 C73 C74 C75 . . . . -0.2(3) ?
F74 C74 C75 F75 . . . . -2.4(3) ?
C73 C74 C75 F75 . . . . 177.74(19) ?
F74 C74 C75 C76 . . . . 177.86(19) ?
C73 C74 C75 C76 . . . . -2.0(3) ?
F75 C75 C76 F76 . . . . 0.8(3) ?
C74 C75 C76 F76 . . . . -179.46(19) ?
F75 C75 C76 C71 . . . . -178.62(19) ?
C74 C75 C76 C71 . . . . 1.1(3) ?
C72 C71 C76 F76 . . . . -177.56(18) ?
B2 C71 C76 F76 . . . . 0.6(3) ?
C72 C71 C76 C75 . . . . 1.9(3) ?
B2 C71 C76 C75 . . . . -180.0(2) ?
O2 B2 C81 C82 . . . . 116.7(2) ?
C4 B2 C81 C82 . . . . -4.7(3) ?
C71 B2 C81 C82 . . . . -131.2(2) ?
O2 B2 C81 C86 . . . . -61.8(2) ?
C4 B2 C81 C86 . . . . 176.84(19) ?
C71 B2 C81 C86 . . . . 50.4(3) ?
C86 C81 C82 F82 . . . . 177.58(19) ?
B2 C81 C82 F82 . . . . -0.9(3) ?
C86 C81 C82 C83 . . . . -2.8(3) ?
B2 C81 C82 C83 . . . . 178.7(2) ?
F82 C82 C83 F83 . . . . 0.3(3) ?
C81 C82 C83 F83 . . . . -179.3(2) ?
F82 C82 C83 C84 . . . . -178.0(2) ?
C81 C82 C83 C84 . . . . 2.3(4) ?
F83 C83 C84 F84 . . . . 2.5(4) ?
C82 C83 C84 F84 . . . . -179.1(2) ?
F83 C83 C84 C85 . . . . -178.4(2) ?
C82 C83 C84 C85 . . . . 0.0(4) ?
F84 C84 C85 F85 . . . . -1.4(3) ?
C83 C84 C85 F85 . . . . 179.5(2) ?
F84 C84 C85 C86 . . . . 177.6(2) ?
C83 C84 C85 C86 . . . . -1.5(4) ?
F85 C85 C86 F86 . . . . 0.0(3) ?
C84 C85 C86 F86 . . . . -179.0(2) ?
F85 C85 C86 C81 . . . . 179.9(2) ?
C84 C85 C86 C81 . . . . 0.9(4) ?
C82 C81 C86 F86 . . . . -178.91(19) ?
B2 C81 C86 F86 . . . . -0.3(3) ?
C82 C81 C86 C85 . . . . 1.2(3) ?
B2 C81 C86 C85 . . . . 179.8(2) ?



####################################################################### 
# 
# 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_erk9851
_database_code_depnum_ccdc_archive 'CCDC 2054474'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2019.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H35 B2 F20 O P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1024.32

_chemical_melting_point          ?

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

_cell_length_a                   18.1083(4)
_cell_length_b                   19.6312(4)
_cell_length_c                   25.0061(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.1040(10)
_cell_angle_gamma                90
_cell_volume                     8582.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.5273
_cell_measurement_theta_max      68.3040
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.041
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4144

_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 Bruker AXS area detector scaling and absorption correction.
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu Ims'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            248626
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_full        68.36
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

The hydrogens at P1A and P1B atoms were refined freely.
;

_reflns_number_total             15697
_reflns_number_gt                10869
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1954
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_number_reflns         15697
_refine_ls_number_parameters     1270
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1322P)²+0.4625P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00125(8)

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'
O O 0.0492 0.0322 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'APEX3 v2019.1-0'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1A -0.03325(5) 0.69109(4) 0.77272(3) 0.0287(2) Uani d . . . 1 . .
H H1A -0.0027(19) 0.7475(18) 0.7642(14) 0.033(9) Uiso d . . . 1 . .
B B1A 0.0260(2) 0.62144(19) 0.89078(15) 0.0306(8) Uani d . . . 1 . .
B B2A 0.1356(2) 0.68556(18) 0.81005(15) 0.0294(7) Uani d . . . 1 . .
O O1A 0.05606(12) 0.60318(11) 0.84885(9) 0.0295(5) Uani d . . . 1 . .
C C1A -0.07981(19) 0.70403(17) 0.82830(14) 0.0341(7) Uani d . . . 1 . .
H H101 -0.090684 0.75324 0.830365 0.041 Uiso calc U . R 1 . .
H H102 -0.129547 0.679933 0.818372 0.041 Uiso calc U . R 1 . .
C C2A -0.03460(19) 0.67990(17) 0.88646(13) 0.0335(7) Uani d . . . 1 . .
H H201 -0.072135 0.664655 0.906499 0.04 Uiso calc U . R 1 . .
H H202 -0.007789 0.719974 0.906565 0.04 Uiso calc U . R 1 . .
C C3A 0.05414(18) 0.64038(15) 0.79829(13) 0.0283(6) Uani d . . . 1 . .
H H3A 0.055572 0.60594 0.769108 0.034 Uiso calc U . R 1 . .
C C11A -0.08468(18) 0.66590(16) 0.70319(13) 0.0299(7) Uani d . . . 1 . .
C C12A -0.09363(18) 0.71815(16) 0.66212(13) 0.0294(7) Uani d . . . 1 . .
C C13A -0.09163(19) 0.69825(17) 0.60890(14) 0.0340(7) Uani d . . . 1 . .
H H13A -0.095049 0.732597 0.581596 0.041 Uiso calc U . R 1 . .
C C14A -0.08492(19) 0.63103(17) 0.59377(14) 0.0331(7) Uani d . . . 1 . .
C C15A -0.08793(19) 0.58147(16) 0.63285(13) 0.0317(7) Uani d . . . 1 . .
H H15A -0.088376 0.535034 0.622093 0.038 Uiso calc U . R 1 . .
C C16A -0.09033(18) 0.59599(16) 0.68674(13) 0.0296(7) Uani d . . . 1 . .
C C17A -0.10998(19) 0.79492(16) 0.66905(13) 0.0320(7) Uani d . . . 1 . .
C C18A -0.1774(2) 0.81634(18) 0.61937(14) 0.0383(8) Uani d . . . 1 . .
H H18A -0.192837 0.863083 0.624944 0.057 Uiso calc U . R 1 . .
H H18B -0.22072 0.785522 0.616823 0.057 Uiso calc U . R 1 . .
H H18C -0.160987 0.813909 0.585024 0.057 Uiso calc U . R 1 . .
C C19A -0.1370(2) 0.81295(17) 0.72098(14) 0.0368(8) Uani d . . . 1 . .
H H19A -0.092607 0.816145 0.753153 0.055 Uiso calc U . R 1 . .
H H19B -0.171667 0.777409 0.727476 0.055 Uiso calc U . R 1 . .
H H19C -0.163885 0.856748 0.715283 0.055 Uiso calc U . R 1 . .
C C20A -0.0402(2) 0.83820(17) 0.66733(15) 0.0383(8) Uani d . . . 1 . .
H H20A -0.05199 0.886449 0.670934 0.058 Uiso calc U . R 1 . .
H H20B -0.027473 0.830834 0.632022 0.058 Uiso calc U . R 1 . .
H H20C 0.003323 0.825014 0.697927 0.058 Uiso calc U . R 1 . .
C C21A -0.0766(2) 0.60977(18) 0.53665(14) 0.0397(8) Uani d . . . 1 . .
C C22A -0.1408(2) 0.55988(19) 0.50954(14) 0.0428(9) Uani d . . . 1 . .
H H22A -0.135332 0.517957 0.531501 0.064 Uiso calc U . R 1 . .
H H22B -0.137602 0.549097 0.471949 0.064 Uiso calc U . R 1 . .
H H22C -0.190518 0.580783 0.50788 0.064 Uiso calc U . R 1 . .
C C23A -0.0798(3) 0.6716(2) 0.49817(16) 0.0541(11) Uani d . . . 1 . .
H H23A -0.072355 0.656365 0.462625 0.081 Uiso calc U . R 1 . .
H H23B -0.039356 0.703972 0.515399 0.081 Uiso calc U . R 1 . .
H H23C -0.129742 0.693919 0.492005 0.081 Uiso calc U . R 1 . .
C C24A 0.0009(2) 0.57419(19) 0.54416(16) 0.0437(9) Uani d . . . 1 . .
H H24A 0.001853 0.532318 0.565664 0.065 Uiso calc U . R 1 . .
H H24B 0.041951 0.604616 0.563833 0.065 Uiso calc U . R 1 . .
H H24C 0.008448 0.562903 0.507765 0.065 Uiso calc U . R 1 . .
C C25A -0.10664(19) 0.53485(16) 0.72071(14) 0.0322(7) Uani d . . . 1 . .
C C26A -0.18072(19) 0.50038(17) 0.68549(15) 0.0357(7) Uani d . . . 1 . .
H H26A -0.197316 0.465188 0.707617 0.054 Uiso calc U . R 1 . .
H H26B -0.170461 0.479536 0.652549 0.054 Uiso calc U . R 1 . .
H H26C -0.221073 0.534698 0.674117 0.054 Uiso calc U . R 1 . .
C C27A -0.1225(2) 0.55357(18) 0.77612(14) 0.0369(8) Uani d . . . 1 . .
H H27A -0.136358 0.512443 0.793483 0.055 Uiso calc U . R 1 . .
H H27B -0.164711 0.58634 0.76977 0.055 Uiso calc U . R 1 . .
H H27C -0.076537 0.573914 0.800561 0.055 Uiso calc U . R 1 . .
C C28A -0.0414(2) 0.48202(17) 0.73174(15) 0.0380(8) Uani d . . . 1 . .
H H28A 0.00468 0.501774 0.756498 0.057 Uiso calc U . R 1 . .
H H28B -0.030703 0.469215 0.69662 0.057 Uiso calc U . R 1 . .
H H28C -0.056672 0.441508 0.749104 0.057 Uiso calc U . R 1 . .
C C31A 0.05711(18) 0.57694(17) 0.94557(14) 0.0316(7) Uani d . . . 1 . .
C C32A 0.0441(2) 0.59389(18) 0.99672(14) 0.0349(7) Uani d . . . 1 . .
C C33A 0.0710(2) 0.55683(18) 1.04452(14) 0.0365(8) Uani d . . . 1 . .
C C34A 0.1149(2) 0.49970(18) 1.04340(14) 0.0368(8) Uani d . . . 1 . .
C C35A 0.1305(2) 0.48062(17) 0.99458(15) 0.0359(7) Uani d . . . 1 . .
C C36A 0.10219(19) 0.51879(17) 0.94737(14) 0.0328(7) Uani d . . . 1 . .
C C41A 0.13822(17) 0.73265(16) 0.86551(13) 0.0292(7) Uani d . . . 1 . .
C C42A 0.10648(18) 0.79772(16) 0.86486(13) 0.0313(7) Uani d . . . 1 . .
C C43A 0.10941(19) 0.83674(16) 0.91140(14) 0.0327(7) Uani d . . . 1 . .
C C44A 0.1439(2) 0.81190(18) 0.96295(14) 0.0360(8) Uani d . . . 1 . .
C C45A 0.17390(19) 0.74683(18) 0.96696(13) 0.0354(7) Uani d . . . 1 . .
C C46A 0.17043(18) 0.70953(17) 0.91916(13) 0.0302(7) Uani d . . . 1 . .
C C51A 0.20957(18) 0.63150(16) 0.82162(12) 0.0275(6) Uani d . . . 1 . .
C C52A 0.20914(18) 0.56147(16) 0.81328(13) 0.0299(7) Uani d . . . 1 . .
C C53A 0.27380(19) 0.52071(16) 0.82477(14) 0.0327(7) Uani d . . . 1 . .
C C54A 0.34530(18) 0.54949(17) 0.84407(13) 0.0322(7) Uani d . . . 1 . .
C C55A 0.35001(18) 0.61890(17) 0.85148(13) 0.0312(7) Uani d . . . 1 . .
C C56A 0.28366(19) 0.65720(16) 0.84129(13) 0.0298(7) Uani d . . . 1 . .
C C61A 0.14329(17) 0.73075(16) 0.75576(13) 0.0290(7) Uani d . . . 1 . .
C C62A 0.11975(18) 0.70485(16) 0.70190(13) 0.0295(7) Uani d . . . 1 . .
C C63A 0.12847(19) 0.73692(17) 0.65477(13) 0.0331(7) Uani d . . . 1 . .
C C64A 0.16403(19) 0.79930(17) 0.65938(14) 0.0328(7) Uani d . . . 1 . .
C C65A 0.18978(19) 0.82740(16) 0.71117(14) 0.0325(7) Uani d . . . 1 . .
C C66A 0.17957(18) 0.79360(16) 0.75720(13) 0.0296(7) Uani d . . . 1 . .
F F32A 0.00188(13) 0.64964(10) 1.00101(8) 0.0434(5) Uani d . . . 1 . .
F F33A 0.05387(12) 0.57475(11) 1.09167(8) 0.0440(5) Uani d . . . 1 . .
F F34A 0.14069(13) 0.46278(11) 1.08957(8) 0.0468(5) Uani d . . . 1 . .
F F35A 0.17293(13) 0.42487(11) 0.99365(9) 0.0476(5) Uani d . . . 1 . .
F F36A 0.11987(12) 0.49586(10) 0.90144(8) 0.0413(5) Uani d . . . 1 . .
F F42A 0.06894(10) 0.82722(9) 0.81599(7) 0.0331(4) Uani d . . . 1 . .
F F43A 0.07933(11) 0.90005(10) 0.90616(8) 0.0396(5) Uani d . . . 1 . .
F F44A 0.14852(13) 0.84905(11) 1.00845(8) 0.0462(5) Uani d . . . 1 . .
F F45A 0.20652(12) 0.71999(11) 1.01692(8) 0.0437(5) Uani d . . . 1 . .
F F46A 0.20255(11) 0.64713(9) 0.92771(7) 0.0335(4) Uani d . . . 1 . .
F F52A 0.14304(10) 0.52688(9) 0.79210(8) 0.0343(4) Uani d . . . 1 . .
F F53A 0.26764(11) 0.45298(10) 0.81656(8) 0.0384(5) Uani d . . . 1 . .
F F54A 0.40862(11) 0.51138(10) 0.85531(9) 0.0415(5) Uani d . . . 1 . .
F F55A 0.41899(10) 0.64933(10) 0.86947(8) 0.0364(4) Uani d . . . 1 . .
F F56A 0.29332(10) 0.72444(9) 0.85269(8) 0.0346(4) Uani d . . . 1 . .
F F62A 0.08498(11) 0.64291(9) 0.69336(8) 0.0345(4) Uani d . . . 1 . .
F F63A 0.10328(12) 0.70834(11) 0.60472(8) 0.0430(5) Uani d . . . 1 . .
F F64A 0.17537(12) 0.83125(10) 0.61479(8) 0.0422(5) Uani d . . . 1 . .
F F65A 0.22590(12) 0.88815(10) 0.71682(8) 0.0402(5) Uani d . . . 1 . .
F F66A 0.20959(11) 0.82649(9) 0.80584(7) 0.0339(4) Uani d . . . 1 . .
O O1B 0.44135(12) 0.41498(11) 0.64557(9) 0.0301(5) Uani d . . . 1 . .
P P1B 0.53405(4) 0.33037(4) 0.72214(3) 0.02817(19) Uani d . . . 1 . .
H H1B 0.5056(18) 0.2739(16) 0.7285(13) 0.025(8) Uiso d . . . 1 . .
B B1B 0.4684(2) 0.3938(2) 0.60322(16) 0.0335(8) Uani d . . . 1 . .
B B2B 0.3639(2) 0.33698(18) 0.69056(15) 0.0284(7) Uani d . . . 1 . .
C C1B 0.58110(19) 0.32257(18) 0.66645(14) 0.0354(7) Uani d . . . 1 . .
H H111 0.623374 0.356045 0.672679 0.043 Uiso calc U . R 1 . .
H H112 0.603864 0.276525 0.667972 0.043 Uiso calc U . R 1 . .
C C2B 0.52770(19) 0.33397(18) 0.60809(13) 0.0343(7) Uani d . . . 1 . .
H H211 0.499145 0.291279 0.595935 0.041 Uiso calc U . R 1 . .
H H212 0.559595 0.343151 0.582208 0.041 Uiso calc U . R 1 . .
C C3B 0.44605(18) 0.38080(16) 0.69768(13) 0.0292(7) Uani d . . . 1 . .
H H3B 0.447139 0.417066 0.725957 0.035 Uiso calc U . R 1 . .
C C11B 0.58725(18) 0.35214(16) 0.79181(13) 0.0290(7) Uani d . . . 1 . .
C C12B 0.59635(18) 0.42132(16) 0.81084(13) 0.0299(7) Uani d . . . 1 . .
C C13B 0.60279(19) 0.43309(17) 0.86652(13) 0.0334(7) Uani d . . . 1 . .
H H13B 0.605477 0.478928 0.879047 0.04 Uiso calc U . R 1 . .
C C14B 0.60554(19) 0.38126(17) 0.90515(13) 0.0320(7) Uani d . . . 1 . .
C C15B 0.60678(19) 0.31525(16) 0.88652(13) 0.0324(7) Uani d . . . 1 . .
H H15B 0.612871 0.279546 0.912955 0.039 Uiso calc U . R 1 . .
C C16B 0.59969(18) 0.29757(16) 0.83160(13) 0.0293(7) Uani d . . . 1 . .
C C17B 0.60500(19) 0.48661(17) 0.77819(14) 0.0338(7) Uani d . . . 1 . .
C C18B 0.67953(19) 0.52307(18) 0.80946(15) 0.0377(8) Uani d . . . 1 . .
H H18D 0.7222 0.490726 0.816384 0.057 Uiso calc U . R 1 . .
H H18E 0.673692 0.540571 0.844837 0.057 Uiso calc U . R 1 . .
H H18F 0.689887 0.560982 0.786977 0.057 Uiso calc U . R 1 . .
C C19B 0.5376(2) 0.53577(17) 0.77559(16) 0.0406(8) Uani d . . . 1 . .
H H19D 0.547881 0.579456 0.759985 0.061 Uiso calc U . R 1 . .
H H19E 0.531604 0.543006 0.813016 0.061 Uiso calc U . R 1 . .
H H19F 0.490498 0.516056 0.752135 0.061 Uiso calc U . R 1 . .
C C20B 0.6128(2) 0.47482(18) 0.71941(14) 0.0386(8) Uani d . . . 1 . .
H H20D 0.622595 0.518366 0.70335 0.058 Uiso calc U . R 1 . .
H H20E 0.565444 0.454893 0.696584 0.058 Uiso calc U . R 1 . .
H H20F 0.655535 0.443637 0.720679 0.058 Uiso calc U . R 1 . .
C C21B 0.6130(2) 0.39942(19) 0.96553(14) 0.0388(8) Uani d . . . 1 . .
C C22B 0.6149(2) 0.33569(19) 1.00150(14) 0.0429(8) Uani d . . . 1 . .
H H22D 0.567567 0.309693 0.987658 0.064 Uiso calc U . R 1 . .
H H22E 0.61957 0.349406 1.039919 0.064 Uiso calc U . R 1 . .
H H22F 0.658785 0.307312 0.999864 0.064 Uiso calc U . R 1 . .
C C23B 0.6878(2) 0.4400(2) 0.98710(16) 0.0460(9) Uani d . . . 1 . .
H H23D 0.730791 0.413636 0.980935 0.069 Uiso calc U . R 1 . .
H H23E 0.696097 0.448718 1.026817 0.069 Uiso calc U . R 1 . .
H H23F 0.684026 0.483441 0.967256 0.069 Uiso calc U . R 1 . .
C C24B 0.5464(2) 0.4447(2) 0.97025(17) 0.0516(10) Uani d . . . 1 . .
H H24D 0.546178 0.486392 0.948637 0.077 Uiso calc U . R 1 . .
H H24E 0.55217 0.456587 1.009187 0.077 Uiso calc U . R 1 . .
H H24F 0.498128 0.420215 0.955945 0.077 Uiso calc U . R 1 . .
C C25B 0.61052(18) 0.22033(16) 0.82177(13) 0.0298(7) Uani d . . . 1 . .
C C26B 0.67672(19) 0.19225(17) 0.86968(14) 0.0331(7) Uani d . . . 1 . .
H H26D 0.661133 0.193091 0.904372 0.05 Uiso calc U . R 1 . .
H H26E 0.722294 0.220684 0.87351 0.05 Uiso calc U . R 1 . .
H H26F 0.688383 0.14533 0.861277 0.05 Uiso calc U . R 1 . .
C C27B 0.5379(2) 0.18067(17) 0.82332(15) 0.0371(8) Uani d . . . 1 . .
H H27D 0.525664 0.189111 0.858666 0.056 Uiso calc U . R 1 . .
H H27E 0.546578 0.131845 0.819475 0.056 Uiso calc U . R 1 . .
H H27F 0.495241 0.195772 0.792792 0.056 Uiso calc U . R 1 . .
C C28B 0.6347(2) 0.20227(17) 0.76860(14) 0.0348(7) Uani d . . . 1 . .
H H28D 0.657278 0.156581 0.772303 0.052 Uiso calc U . R 1 . .
H H28E 0.672433 0.235482 0.763053 0.052 Uiso calc U . R 1 . .
H H28F 0.589744 0.203295 0.736724 0.052 Uiso calc U . R 1 . .
C C31B 0.43497(19) 0.43609(18) 0.54734(14) 0.0344(7) Uani d . . . 1 . .
C C32B 0.4440(2) 0.41478(19) 0.49618(15) 0.0389(8) Uani d . . . 1 . .
C C33B 0.4150(2) 0.4496(2) 0.44698(14) 0.0423(9) Uani d . . . 1 . .
C C34B 0.3742(2) 0.5082(2) 0.44777(15) 0.0436(9) Uani d . . . 1 . .
C C35B 0.3626(2) 0.5316(2) 0.49689(16) 0.0459(9) Uani d . . . 1 . .
C C36B 0.3928(2) 0.49556(19) 0.54526(15) 0.0409(8) Uani d . . . 1 . .
C C41B 0.35603(18) 0.28805(16) 0.63507(13) 0.0298(7) Uani d . . . 1 . .
C C42B 0.32014(18) 0.31113(16) 0.58169(13) 0.0310(7) Uani d . . . 1 . .
C C43B 0.3135(2) 0.27397(19) 0.53367(14) 0.0369(8) Uani d . . . 1 . .
C C44B 0.3435(2) 0.20929(19) 0.53654(15) 0.0396(8) Uani d . . . 1 . .
C C45B 0.38064(19) 0.18344(16) 0.58800(14) 0.0333(7) Uani d . . . 1 . .
C C46B 0.38621(18) 0.22304(17) 0.63474(14) 0.0326(7) Uani d . . . 1 . .
C C51B 0.29088(18) 0.39088(16) 0.68141(13) 0.0297(7) Uani d . . . 1 . .
C C52B 0.29215(18) 0.46035(16) 0.69053(13) 0.0293(7) Uani d . . . 1 . .
C C53B 0.22743(19) 0.50113(16) 0.68367(14) 0.0314(7) Uani d . . . 1 . .
C C54B 0.15567(18) 0.47193(17) 0.66792(14) 0.0318(7) Uani d . . . 1 . .
C C55B 0.15076(18) 0.40295(17) 0.65822(13) 0.0309(7) Uani d . . . 1 . .
C C56B 0.21678(18) 0.36510(16) 0.66484(13) 0.0298(7) Uani d . . . 1 . .
C C61B 0.36223(17) 0.29516(16) 0.74792(13) 0.0293(7) Uani d . . . 1 . .
C C62B 0.38945(19) 0.32514(17) 0.79976(14) 0.0317(7) Uani d . . . 1 . .
C C63B 0.38700(19) 0.29622(18) 0.84972(14) 0.0355(7) Uani d . . . 1 . .
C C64B 0.3535(2) 0.23333(18) 0.84960(14) 0.0367(8) Uani d . . . 1 . .
C C65B 0.32312(19) 0.20149(17) 0.79960(14) 0.0346(7) Uani d . . . 1 . .
C C66B 0.32748(18) 0.23225(17) 0.75091(13) 0.0323(7) Uani d . . . 1 . .
F F32B 0.48269(14) 0.35713(11) 0.49223(8) 0.0494(5) Uani d . . . 1 . .
F F33B 0.42821(15) 0.42770(13) 0.39974(9) 0.0577(6) Uani d . . . 1 . .
F F34B 0.34657(14) 0.54383(12) 0.40091(9) 0.0550(6) Uani d . . . 1 . .
F F35B 0.32303(16) 0.58929(13) 0.49751(10) 0.0655(7) Uani d . . . 1 . .
F F36B 0.38006(15) 0.52265(12) 0.59144(9) 0.0565(6) Uani d . . . 1 . .
F F42B 0.28861(10) 0.37375(10) 0.57389(7) 0.0343(4) Uani d . . . 1 . .
F F43B 0.27734(12) 0.30069(11) 0.48434(8) 0.0455(5) Uani d . . . 1 . .
F F44B 0.33698(13) 0.17151(12) 0.49105(9) 0.0507(6) Uani d . . . 1 . .
F F45B 0.41034(12) 0.12038(10) 0.59212(9) 0.0430(5) Uani d . . . 1 . .
F F46B 0.42620(11) 0.19342(9) 0.68302(8) 0.0343(4) Uani d . . . 1 . .
F F52B 0.35886(10) 0.49553(9) 0.70744(8) 0.0356(4) Uani d . . . 1 . .
F F53B 0.23406(11) 0.56848(9) 0.69324(8) 0.0373(4) Uani d . . . 1 . .
F F54B 0.09269(10) 0.50944(10) 0.66258(8) 0.0381(5) Uani d . . . 1 . .
F F55B 0.08123(10) 0.37320(10) 0.64236(8) 0.0371(4) Uani d . . . 1 . .
F F56B 0.20624(10) 0.29771(9) 0.65320(8) 0.0360(4) Uani d . . . 1 . .
F F62B 0.42130(11) 0.38797(10) 0.80363(8) 0.0360(4) Uani d . . . 1 . .
F F63B 0.41557(13) 0.32883(11) 0.89755(8) 0.0459(5) Uani d . . . 1 . .
F F64B 0.35010(13) 0.20389(11) 0.89716(8) 0.0470(5) Uani d . . . 1 . .
F F65B 0.28900(12) 0.14029(10) 0.79876(9) 0.0438(5) Uani d . . . 1 . .
F F66B 0.29283(11) 0.19695(9) 0.70432(8) 0.0359(4) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1A C11A . 1.814(3) ?
P1A C1A . 1.822(3) ?
P1A C3A . 1.838(3) ?
P1A H1A . 1.28(4) ?
B1A O1A . 1.349(4) ?
B1A C2A . 1.573(5) ?
B1A C31A . 1.598(5) ?
B2A C41A . 1.657(5) ?
B2A C61A . 1.658(5) ?
B2A C51A . 1.674(5) ?
B2A C3A . 1.681(5) ?
O1A C3A . 1.453(4) ?
C1A C2A . 1.546(5) ?
C1A H101 . 0.99 ?
C1A H102 . 0.99 ?
C2A H201 . 0.99 ?
C2A H202 . 0.99 ?
C3A H3A . 1.0 ?
C11A C16A . 1.429(4) ?
C11A C12A . 1.431(4) ?
C12A C13A . 1.396(5) ?
C12A C17A . 1.554(4) ?
C13A C14A . 1.387(5) ?
C13A H13A . 0.95 ?
C14A C15A . 1.390(5) ?
C14A C21A . 1.533(5) ?
C15A C16A . 1.389(5) ?
C15A H15A . 0.95 ?
C16A C25A . 1.543(4) ?
C17A C20A . 1.532(5) ?
C17A C19A . 1.543(5) ?
C17A C18A . 1.555(4) ?
C18A H18A . 0.98 ?
C18A H18B . 0.98 ?
C18A H18C . 0.98 ?
C19A H19A . 0.98 ?
C19A H19B . 0.98 ?
C19A H19C . 0.98 ?
C20A H20A . 0.98 ?
C20A H20B . 0.98 ?
C20A H20C . 0.98 ?
C21A C24A . 1.534(5) ?
C21A C22A . 1.537(5) ?
C21A C23A . 1.541(5) ?
C22A H22A . 0.98 ?
C22A H22B . 0.98 ?
C22A H22C . 0.98 ?
C23A H23A . 0.98 ?
C23A H23B . 0.98 ?
C23A H23C . 0.98 ?
C24A H24A . 0.98 ?
C24A H24B . 0.98 ?
C24A H24C . 0.98 ?
C25A C27A . 1.531(5) ?
C25A C28A . 1.542(4) ?
C25A C26A . 1.555(4) ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
C27A H27A . 0.98 ?
C27A H27B . 0.98 ?
C27A H27C . 0.98 ?
C28A H28A . 0.98 ?
C28A H28B . 0.98 ?
C28A H28C . 0.98 ?
C31A C36A . 1.397(5) ?
C31A C32A . 1.400(5) ?
C32A F32A . 1.355(4) ?
C32A C33A . 1.375(5) ?
C33A F33A . 1.342(4) ?
C33A C34A . 1.380(5) ?
C34A F34A . 1.340(4) ?
C34A C35A . 1.374(5) ?
C35A F35A . 1.341(4) ?
C35A C36A . 1.379(5) ?
C36A F36A . 1.347(4) ?
C41A C46A . 1.392(4) ?
C41A C42A . 1.399(4) ?
C42A F42A . 1.363(4) ?
C42A C43A . 1.383(5) ?
C43A F43A . 1.349(4) ?
C43A C44A . 1.368(5) ?
C44A F44A . 1.336(4) ?
C44A C45A . 1.381(5) ?
C45A F45A . 1.343(4) ?
C45A C46A . 1.389(5) ?
C46A F46A . 1.349(4) ?
C51A C52A . 1.390(4) ?
C51A C56A . 1.397(4) ?
C52A F52A . 1.358(4) ?
C52A C53A . 1.385(4) ?
C53A F53A . 1.346(4) ?
C53A C54A . 1.380(5) ?
C54A F54A . 1.336(4) ?
C54A C55A . 1.375(5) ?
C55A F55A . 1.352(4) ?
C55A C56A . 1.384(5) ?
C56A F56A . 1.352(4) ?
C61A C66A . 1.394(4) ?
C61A C62A . 1.398(4) ?
C62A F62A . 1.360(4) ?
C62A C63A . 1.381(5) ?
C63A F63A . 1.339(4) ?
C63A C64A . 1.374(5) ?
C64A F64A . 1.341(4) ?
C64A C65A . 1.373(5) ?
C65A F65A . 1.350(4) ?
C65A C66A . 1.382(5) ?
C66A F66A . 1.359(4) ?
O1B B1B . 1.343(5) ?
O1B C3B . 1.448(4) ?
P1B C11B . 1.809(3) ?
P1B C1B . 1.818(3) ?
P1B C3B . 1.840(3) ?
P1B H1B . 1.25(3) ?
B1B C2B . 1.574(5) ?
B1B C31B . 1.603(5) ?
B2B C61B . 1.660(5) ?
B2B C51B . 1.663(5) ?
B2B C41B . 1.663(5) ?
B2B C3B . 1.687(5) ?
C1B C2B . 1.543(5) ?
C1B H111 . 0.99 ?
C1B H112 . 0.99 ?
C2B H211 . 0.99 ?
C2B H212 . 0.99 ?
C3B H3B . 1.0 ?
C11B C12B . 1.434(4) ?
C11B C16B . 1.439(4) ?
C12B C13B . 1.386(5) ?
C12B C17B . 1.550(4) ?
C13B C14B . 1.395(5) ?
C13B H13B . 0.95 ?
C14B C15B . 1.379(5) ?
C14B C21B . 1.523(5) ?
C15B C16B . 1.390(5) ?
C15B H15B . 0.95 ?
C16B C25B . 1.557(4) ?
C17B C20B . 1.531(5) ?
C17B C19B . 1.544(5) ?
C17B C18B . 1.548(5) ?
C18B H18D . 0.98 ?
C18B H18E . 0.98 ?
C18B H18F . 0.98 ?
C19B H19D . 0.98 ?
C19B H19E . 0.98 ?
C19B H19F . 0.98 ?
C20B H20D . 0.98 ?
C20B H20E . 0.98 ?
C20B H20F . 0.98 ?
C21B C24B . 1.527(5) ?
C21B C22B . 1.536(5) ?
C21B C23B . 1.543(5) ?
C22B H22D . 0.98 ?
C22B H22E . 0.98 ?
C22B H22F . 0.98 ?
C23B H23D . 0.98 ?
C23B H23E . 0.98 ?
C23B H23F . 0.98 ?
C24B H24D . 0.98 ?
C24B H24E . 0.98 ?
C24B H24F . 0.98 ?
C25B C27B . 1.537(5) ?
C25B C28B . 1.546(4) ?
C25B C26B . 1.558(4) ?
C26B H26D . 0.98 ?
C26B H26E . 0.98 ?
C26B H26F . 0.98 ?
C27B H27D . 0.98 ?
C27B H27E . 0.98 ?
C27B H27F . 0.98 ?
C28B H28D . 0.98 ?
C28B H28E . 0.98 ?
C28B H28F . 0.98 ?
C31B C36B . 1.389(5) ?
C31B C32B . 1.395(5) ?
C32B F32B . 1.349(4) ?
C32B C33B . 1.385(5) ?
C33B F33B . 1.336(4) ?
C33B C34B . 1.371(6) ?
C34B F34B . 1.344(4) ?
C34B C35B . 1.377(6) ?
C35B F35B . 1.343(5) ?
C35B C36B . 1.385(5) ?
C36B F36B . 1.345(4) ?
C41B C46B . 1.389(5) ?
C41B C42B . 1.399(5) ?
C42B F42B . 1.348(4) ?
C42B C43B . 1.383(5) ?
C43B F43B . 1.343(4) ?
C43B C44B . 1.376(5) ?
C44B F44B . 1.337(4) ?
C44B C45B . 1.384(5) ?
C45B F45B . 1.343(4) ?
C45B C46B . 1.385(5) ?
C46B F46B . 1.365(4) ?
C51B C52B . 1.382(5) ?
C51B C56B . 1.392(4) ?
C52B F52B . 1.360(4) ?
C52B C53B . 1.392(5) ?
C53B F53B . 1.343(4) ?
C53B C54B . 1.380(5) ?
C54B F54B . 1.335(4) ?
C54B C55B . 1.375(5) ?
C55B F55B . 1.350(4) ?
C55B C56B . 1.380(4) ?
C56B F56B . 1.357(4) ?
C61B C62B . 1.392(5) ?
C61B C66B . 1.397(5) ?
C62B F62B . 1.354(4) ?
C62B C63B . 1.383(5) ?
C63B F63B . 1.336(4) ?
C63B C64B . 1.375(5) ?
C64B F64B . 1.338(4) ?
C64B C65B . 1.378(5) ?
C65B F65B . 1.349(4) ?
C65B C66B . 1.379(5) ?
C66B F66B . 1.360(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11A P1A C1A . . 123.04(15) ?
C11A P1A C3A . . 111.49(14) ?
C1A P1A C3A . . 109.75(15) ?
C11A P1A H1A . . 102.3(15) ?
C1A P1A H1A . . 108.2(15) ?
C3A P1A H1A . . 99.0(15) ?
O1A B1A C2A . . 123.8(3) ?
O1A B1A C31A . . 113.4(3) ?
C2A B1A C31A . . 122.8(3) ?
C41A B2A C61A . . 113.4(3) ?
C41A B2A C51A . . 111.2(3) ?
C61A B2A C51A . . 104.3(2) ?
C41A B2A C3A . . 105.8(3) ?
C61A B2A C3A . . 113.3(3) ?
C51A B2A C3A . . 108.8(2) ?
B1A O1A C3A . . 128.3(3) ?
C2A C1A P1A . . 116.0(2) ?
C2A C1A H101 . . 108.3 ?
P1A C1A H101 . . 108.3 ?
C2A C1A H102 . . 108.3 ?
P1A C1A H102 . . 108.3 ?
H101 C1A H102 . . 107.4 ?
C1A C2A B1A . . 118.5(3) ?
C1A C2A H201 . . 107.7 ?
B1A C2A H201 . . 107.7 ?
C1A C2A H202 . . 107.7 ?
B1A C2A H202 . . 107.7 ?
H201 C2A H202 . . 107.1 ?
O1A C3A B2A . . 107.0(2) ?
O1A C3A P1A . . 113.5(2) ?
B2A C3A P1A . . 114.3(2) ?
O1A C3A H3A . . 107.2 ?
B2A C3A H3A . . 107.2 ?
P1A C3A H3A . . 107.2 ?
C16A C11A C12A . . 119.7(3) ?
C16A C11A P1A . . 121.2(2) ?
C12A C11A P1A . . 115.2(2) ?
C13A C12A C11A . . 117.2(3) ?
C13A C12A C17A . . 115.5(3) ?
C11A C12A C17A . . 127.2(3) ?
C14A C13A C12A . . 123.5(3) ?
C14A C13A H13A . . 118.2 ?
C12A C13A H13A . . 118.2 ?
C13A C14A C15A . . 116.9(3) ?
C13A C14A C21A . . 123.4(3) ?
C15A C14A C21A . . 119.7(3) ?
C16A C15A C14A . . 123.7(3) ?
C16A C15A H15A . . 118.1 ?
C14A C15A H15A . . 118.1 ?
C15A C16A C11A . . 117.3(3) ?
C15A C16A C25A . . 115.7(3) ?
C11A C16A C25A . . 126.8(3) ?
C20A C17A C19A . . 109.9(3) ?
C20A C17A C12A . . 110.6(3) ?
C19A C17A C12A . . 115.3(3) ?
C20A C17A C18A . . 108.0(3) ?
C19A C17A C18A . . 104.8(3) ?
C12A C17A C18A . . 107.8(3) ?
C17A C18A H18A . . 109.5 ?
C17A C18A H18B . . 109.5 ?
H18A C18A H18B . . 109.5 ?
C17A C18A H18C . . 109.5 ?
H18A C18A H18C . . 109.5 ?
H18B C18A H18C . . 109.5 ?
C17A C19A H19A . . 109.5 ?
C17A C19A H19B . . 109.5 ?
H19A C19A H19B . . 109.5 ?
C17A C19A H19C . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
C17A C20A H20A . . 109.5 ?
C17A C20A H20B . . 109.5 ?
H20A C20A H20B . . 109.5 ?
C17A C20A H20C . . 109.5 ?
H20A C20A H20C . . 109.5 ?
H20B C20A H20C . . 109.5 ?
C14A C21A C24A . . 108.6(3) ?
C14A C21A C22A . . 109.7(3) ?
C24A C21A C22A . . 109.1(3) ?
C14A C21A C23A . . 111.7(3) ?
C24A C21A C23A . . 108.7(3) ?
C22A C21A C23A . . 109.0(3) ?
C21A C22A H22A . . 109.5 ?
C21A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
C21A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
C21A C23A H23A . . 109.5 ?
C21A C23A H23B . . 109.5 ?
H23A C23A H23B . . 109.5 ?
C21A C23A H23C . . 109.5 ?
H23A C23A H23C . . 109.5 ?
H23B C23A H23C . . 109.5 ?
C21A C24A H24A . . 109.5 ?
C21A C24A H24B . . 109.5 ?
H24A C24A H24B . . 109.5 ?
C21A C24A H24C . . 109.5 ?
H24A C24A H24C . . 109.5 ?
H24B C24A H24C . . 109.5 ?
C27A C25A C28A . . 108.4(3) ?
C27A C25A C16A . . 114.8(3) ?
C28A C25A C16A . . 112.0(3) ?
C27A C25A C26A . . 106.2(3) ?
C28A C25A C26A . . 108.4(3) ?
C16A C25A C26A . . 106.7(3) ?
C25A C26A H26A . . 109.5 ?
C25A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C25A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C25A C27A H27A . . 109.5 ?
C25A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C25A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C25A C28A H28A . . 109.5 ?
C25A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C25A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C36A C31A C32A . . 113.6(3) ?
C36A C31A B1A . . 123.1(3) ?
C32A C31A B1A . . 123.2(3) ?
F32A C32A C33A . . 116.0(3) ?
F32A C32A C31A . . 119.8(3) ?
C33A C32A C31A . . 124.2(3) ?
F33A C33A C32A . . 121.0(3) ?
F33A C33A C34A . . 119.8(3) ?
C32A C33A C34A . . 119.2(3) ?
F34A C34A C35A . . 120.8(3) ?
F34A C34A C33A . . 119.7(3) ?
C35A C34A C33A . . 119.5(3) ?
F35A C35A C34A . . 119.3(3) ?
F35A C35A C36A . . 121.0(3) ?
C34A C35A C36A . . 119.7(3) ?
F36A C36A C35A . . 115.5(3) ?
F36A C36A C31A . . 120.8(3) ?
C35A C36A C31A . . 123.7(3) ?
C46A C41A C42A . . 112.1(3) ?
C46A C41A B2A . . 122.5(3) ?
C42A C41A B2A . . 125.3(3) ?
F42A C42A C43A . . 114.8(3) ?
F42A C42A C41A . . 120.4(3) ?
C43A C42A C41A . . 124.8(3) ?
F43A C43A C44A . . 119.6(3) ?
F43A C43A C42A . . 120.2(3) ?
C44A C43A C42A . . 120.2(3) ?
F44A C44A C43A . . 121.3(3) ?
F44A C44A C45A . . 120.5(3) ?
C43A C44A C45A . . 118.2(3) ?
F45A C45A C44A . . 120.0(3) ?
F45A C45A C46A . . 120.3(3) ?
C44A C45A C46A . . 119.7(3) ?
F46A C46A C45A . . 114.9(3) ?
F46A C46A C41A . . 120.3(3) ?
C45A C46A C41A . . 124.8(3) ?
C52A C51A C56A . . 112.2(3) ?
C52A C51A B2A . . 128.9(3) ?
C56A C51A B2A . . 118.9(3) ?
F52A C52A C53A . . 113.8(3) ?
F52A C52A C51A . . 121.5(3) ?
C53A C52A C51A . . 124.7(3) ?
F53A C53A C54A . . 119.4(3) ?
F53A C53A C52A . . 120.5(3) ?
C54A C53A C52A . . 120.1(3) ?
F54A C54A C55A . . 120.5(3) ?
F54A C54A C53A . . 121.3(3) ?
C55A C54A C53A . . 118.2(3) ?
F55A C55A C54A . . 120.2(3) ?
F55A C55A C56A . . 120.3(3) ?
C54A C55A C56A . . 119.6(3) ?
F56A C56A C55A . . 115.7(3) ?
F56A C56A C51A . . 119.1(3) ?
C55A C56A C51A . . 125.2(3) ?
C66A C61A C62A . . 111.7(3) ?
C66A C61A B2A . . 126.3(3) ?
C62A C61A B2A . . 121.6(3) ?
F62A C62A C63A . . 115.1(3) ?
F62A C62A C61A . . 119.3(3) ?
C63A C62A C61A . . 125.6(3) ?
F63A C63A C64A . . 119.3(3) ?
F63A C63A C62A . . 121.3(3) ?
C64A C63A C62A . . 119.3(3) ?
F64A C64A C65A . . 120.6(3) ?
F64A C64A C63A . . 121.1(3) ?
C65A C64A C63A . . 118.3(3) ?
F65A C65A C64A . . 119.3(3) ?
F65A C65A C66A . . 120.2(3) ?
C64A C65A C66A . . 120.4(3) ?
F66A C66A C65A . . 114.1(3) ?
F66A C66A C61A . . 121.3(3) ?
C65A C66A C61A . . 124.6(3) ?
B1B O1B C3B . . 128.1(3) ?
C11B P1B C1B . . 121.29(15) ?
C11B P1B C3B . . 113.01(14) ?
C1B P1B C3B . . 109.19(15) ?
C11B P1B H1B . . 102.7(14) ?
C1B P1B H1B . . 108.3(15) ?
C3B P1B H1B . . 99.8(15) ?
O1B B1B C2B . . 123.5(3) ?
O1B B1B C31B . . 113.2(3) ?
C2B B1B C31B . . 123.3(3) ?
C61B B2B C51B . . 103.9(2) ?
C61B B2B C41B . . 114.7(3) ?
C51B B2B C41B . . 111.1(3) ?
C61B B2B C3B . . 112.1(2) ?
C51B B2B C3B . . 109.8(3) ?
C41B B2B C3B . . 105.3(2) ?
C2B C1B P1B . . 114.1(2) ?
C2B C1B H111 . . 108.7 ?
P1B C1B H111 . . 108.7 ?
C2B C1B H112 . . 108.7 ?
P1B C1B H112 . . 108.7 ?
H111 C1B H112 . . 107.6 ?
C1B C2B B1B . . 115.4(3) ?
C1B C2B H211 . . 108.4 ?
B1B C2B H211 . . 108.4 ?
C1B C2B H212 . . 108.4 ?
B1B C2B H212 . . 108.4 ?
H211 C2B H212 . . 107.5 ?
O1B C3B B2B . . 107.3(2) ?
O1B C3B P1B . . 113.0(2) ?
B2B C3B P1B . . 115.1(2) ?
O1B C3B H3B . . 107.0 ?
B2B C3B H3B . . 107.0 ?
P1B C3B H3B . . 107.0 ?
C12B C11B C16B . . 119.4(3) ?
C12B C11B P1B . . 122.0(2) ?
C16B C11B P1B . . 116.0(2) ?
C13B C12B C11B . . 117.6(3) ?
C13B C12B C17B . . 113.4(3) ?
C11B C12B C17B . . 128.8(3) ?
C12B C13B C14B . . 123.5(3) ?
C12B C13B H13B . . 118.2 ?
C14B C13B H13B . . 118.2 ?
C15B C14B C13B . . 116.9(3) ?
C15B C14B C21B . . 123.4(3) ?
C13B C14B C21B . . 119.6(3) ?
C14B C15B C16B . . 124.3(3) ?
C14B C15B H15B . . 117.9 ?
C16B C15B H15B . . 117.9 ?
C15B C16B C11B . . 117.1(3) ?
C15B C16B C25B . . 114.6(3) ?
C11B C16B C25B . . 128.3(3) ?
C20B C17B C19B . . 108.9(3) ?
C20B C17B C18B . . 105.6(3) ?
C19B C17B C18B . . 107.9(3) ?
C20B C17B C12B . . 115.4(3) ?
C19B C17B C12B . . 110.6(3) ?
C18B C17B C12B . . 108.1(3) ?
C17B C18B H18D . . 109.5 ?
C17B C18B H18E . . 109.5 ?
H18D C18B H18E . . 109.5 ?
C17B C18B H18F . . 109.5 ?
H18D C18B H18F . . 109.5 ?
H18E C18B H18F . . 109.5 ?
C17B C19B H19D . . 109.5 ?
C17B C19B H19E . . 109.5 ?
H19D C19B H19E . . 109.5 ?
C17B C19B H19F . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 109.5 ?
C17B C20B H20D . . 109.5 ?
C17B C20B H20E . . 109.5 ?
H20D C20B H20E . . 109.5 ?
C17B C20B H20F . . 109.5 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.5 ?
C14B C21B C24B . . 110.2(3) ?
C14B C21B C22B . . 111.9(3) ?
C24B C21B C22B . . 109.1(3) ?
C14B C21B C23B . . 108.1(3) ?
C24B C21B C23B . . 108.1(3) ?
C22B C21B C23B . . 109.4(3) ?
C21B C22B H22D . . 109.5 ?
C21B C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
C21B C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
C21B C23B H23D . . 109.5 ?
C21B C23B H23E . . 109.5 ?
H23D C23B H23E . . 109.5 ?
C21B C23B H23F . . 109.5 ?
H23D C23B H23F . . 109.5 ?
H23E C23B H23F . . 109.5 ?
C21B C24B H24D . . 109.5 ?
C21B C24B H24E . . 109.5 ?
H24D C24B H24E . . 109.5 ?
C21B C24B H24F . . 109.5 ?
H24D C24B H24F . . 109.5 ?
H24E C24B H24F . . 109.5 ?
C27B C25B C28B . . 110.0(3) ?
C27B C25B C16B . . 110.2(3) ?
C28B C25B C16B . . 115.8(3) ?
C27B C25B C26B . . 107.1(3) ?
C28B C25B C26B . . 104.3(3) ?
C16B C25B C26B . . 109.1(3) ?
C25B C26B H26D . . 109.5 ?
C25B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C25B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
C25B C27B H27D . . 109.5 ?
C25B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C25B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C25B C28B H28D . . 109.5 ?
C25B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C25B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C36B C31B C32B . . 114.3(3) ?
C36B C31B B1B . . 123.2(3) ?
C32B C31B B1B . . 122.4(3) ?
F32B C32B C33B . . 115.6(3) ?
F32B C32B C31B . . 120.4(3) ?
C33B C32B C31B . . 124.0(4) ?
F33B C33B C34B . . 120.3(3) ?
F33B C33B C32B . . 120.9(4) ?
C34B C33B C32B . . 118.8(3) ?
F34B C34B C33B . . 120.3(3) ?
F34B C34B C35B . . 119.7(4) ?
C33B C34B C35B . . 120.0(3) ?
F35B C35B C34B . . 119.8(3) ?
F35B C35B C36B . . 120.7(4) ?
C34B C35B C36B . . 119.5(4) ?
F36B C36B C35B . . 115.6(3) ?
F36B C36B C31B . . 121.1(3) ?
C35B C36B C31B . . 123.3(4) ?
C46B C41B C42B . . 112.2(3) ?
C46B C41B B2B . . 126.0(3) ?
C42B C41B B2B . . 121.8(3) ?
F42B C42B C43B . . 114.7(3) ?
F42B C42B C41B . . 120.5(3) ?
C43B C42B C41B . . 124.8(3) ?
F43B C43B C44B . . 120.0(3) ?
F43B C43B C42B . . 120.2(3) ?
C44B C43B C42B . . 119.8(3) ?
F44B C44B C43B . . 121.4(3) ?
F44B C44B C45B . . 120.1(3) ?
C43B C44B C45B . . 118.5(3) ?
F45B C45B C44B . . 119.8(3) ?
F45B C45B C46B . . 120.9(3) ?
C44B C45B C46B . . 119.3(3) ?
F46B C46B C45B . . 114.4(3) ?
F46B C46B C41B . . 120.3(3) ?
C45B C46B C41B . . 125.3(3) ?
C52B C51B C56B . . 112.4(3) ?
C52B C51B B2B . . 128.8(3) ?
C56B C51B B2B . . 118.7(3) ?
F52B C52B C51B . . 121.9(3) ?
F52B C52B C53B . . 113.4(3) ?
C51B C52B C53B . . 124.7(3) ?
F53B C53B C54B . . 119.6(3) ?
F53B C53B C52B . . 120.7(3) ?
C54B C53B C52B . . 119.7(3) ?
F54B C54B C55B . . 120.8(3) ?
F54B C54B C53B . . 121.1(3) ?
C55B C54B C53B . . 118.2(3) ?
F55B C55B C54B . . 119.4(3) ?
F55B C55B C56B . . 121.0(3) ?
C54B C55B C56B . . 119.7(3) ?
F56B C56B C55B . . 115.5(3) ?
F56B C56B C51B . . 119.3(3) ?
C55B C56B C51B . . 125.3(3) ?
C62B C61B C66B . . 112.3(3) ?
C62B C61B B2B . . 120.9(3) ?
C66B C61B B2B . . 126.4(3) ?
F62B C62B C63B . . 115.0(3) ?
F62B C62B C61B . . 119.5(3) ?
C63B C62B C61B . . 125.5(3) ?
F63B C63B C64B . . 120.0(3) ?
F63B C63B C62B . . 121.0(3) ?
C64B C63B C62B . . 119.0(3) ?
F64B C64B C63B . . 120.5(3) ?
F64B C64B C65B . . 120.7(3) ?
C63B C64B C65B . . 118.7(3) ?
F65B C65B C64B . . 119.4(3) ?
F65B C65B C66B . . 120.5(3) ?
C64B C65B C66B . . 120.1(3) ?
F66B C66B C65B . . 114.4(3) ?
F66B C66B C61B . . 121.2(3) ?
C65B C66B C61B . . 124.4(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2A B1A O1A C3A . . . . 15.3(5) ?
C31A B1A O1A C3A . . . . -165.6(3) ?
C11A P1A C1A C2A . . . . 141.9(2) ?
C3A P1A C1A C2A . . . . 7.7(3) ?
P1A C1A C2A B1A . . . . -25.6(4) ?
O1A B1A C2A C1A . . . . 18.3(5) ?
C31A B1A C2A C1A . . . . -160.7(3) ?
B1A O1A C3A B2A . . . . 94.3(3) ?
B1A O1A C3A P1A . . . . -32.8(4) ?
C41A B2A C3A O1A . . . . -55.8(3) ?
C61A B2A C3A O1A . . . . 179.3(2) ?
C51A B2A C3A O1A . . . . 63.8(3) ?
C41A B2A C3A P1A . . . . 70.7(3) ?
C61A B2A C3A P1A . . . . -54.1(3) ?
C51A B2A C3A P1A . . . . -169.7(2) ?
C11A P1A C3A O1A . . . . -121.1(2) ?
C1A P1A C3A O1A . . . . 18.7(3) ?
C11A P1A C3A B2A . . . . 115.8(2) ?
C1A P1A C3A B2A . . . . -104.4(2) ?
C1A P1A C11A C16A . . . . -94.7(3) ?
C3A P1A C11A C16A . . . . 38.9(3) ?
C1A P1A C11A C12A . . . . 107.4(3) ?
C3A P1A C11A C12A . . . . -119.0(2) ?
C16A C11A C12A C13A . . . . -13.1(5) ?
P1A C11A C12A C13A . . . . 145.2(3) ?
C16A C11A C12A C17A . . . . 163.2(3) ?
P1A C11A C12A C17A . . . . -38.5(4) ?
C11A C12A C13A C14A . . . . 2.9(5) ?
C17A C12A C13A C14A . . . . -173.8(3) ?
C12A C13A C14A C15A . . . . 6.4(5) ?
C12A C13A C14A C21A . . . . -175.1(3) ?
C13A C14A C15A C16A . . . . -5.9(5) ?
C21A C14A C15A C16A . . . . 175.6(3) ?
C14A C15A C16A C11A . . . . -3.9(5) ?
C14A C15A C16A C25A . . . . 170.5(3) ?
C12A C11A C16A C15A . . . . 13.6(5) ?
P1A C11A C16A C15A . . . . -143.4(3) ?
C12A C11A C16A C25A . . . . -160.1(3) ?
P1A C11A C16A C25A . . . . 42.9(4) ?
C13A C12A C17A C20A . . . . -72.8(4) ?
C11A C12A C17A C20A . . . . 110.8(4) ?
C13A C12A C17A C19A . . . . 161.7(3) ?
C11A C12A C17A C19A . . . . -14.7(5) ?
C13A C12A C17A C18A . . . . 45.0(4) ?
C11A C12A C17A C18A . . . . -131.4(3) ?
C13A C14A C21A C24A . . . . 117.6(4) ?
C15A C14A C21A C24A . . . . -64.0(4) ?
C13A C14A C21A C22A . . . . -123.3(4) ?
C15A C14A C21A C22A . . . . 55.2(4) ?
C13A C14A C21A C23A . . . . -2.3(5) ?
C15A C14A C21A C23A . . . . 176.2(3) ?
C15A C16A C25A C27A . . . . -170.1(3) ?
C11A C16A C25A C27A . . . . 3.7(5) ?
C15A C16A C25A C28A . . . . 65.8(4) ?
C11A C16A C25A C28A . . . . -120.5(4) ?
C15A C16A C25A C26A . . . . -52.7(4) ?
C11A C16A C25A C26A . . . . 121.0(3) ?
O1A B1A C31A C36A . . . . -8.7(5) ?
C2A B1A C31A C36A . . . . 170.4(3) ?
O1A B1A C31A C32A . . . . 168.9(3) ?
C2A B1A C31A C32A . . . . -12.0(5) ?
C36A C31A C32A F32A . . . . 179.3(3) ?
B1A C31A C32A F32A . . . . 1.5(5) ?
C36A C31A C32A C33A . . . . -1.4(5) ?
B1A C31A C32A C33A . . . . -179.2(3) ?
F32A C32A C33A F33A . . . . 1.8(5) ?
C31A C32A C33A F33A . . . . -177.5(3) ?
F32A C32A C33A C34A . . . . -179.4(3) ?
C31A C32A C33A C34A . . . . 1.2(5) ?
F33A C33A C34A F34A . . . . -0.4(5) ?
C32A C33A C34A F34A . . . . -179.2(3) ?
F33A C33A C34A C35A . . . . 178.2(3) ?
C32A C33A C34A C35A . . . . -0.6(5) ?
F34A C34A C35A F35A . . . . -1.0(5) ?
C33A C34A C35A F35A . . . . -179.7(3) ?
F34A C34A C35A C36A . . . . 178.9(3) ?
C33A C34A C35A C36A . . . . 0.2(5) ?
F35A C35A C36A F36A . . . . 0.4(5) ?
C34A C35A C36A F36A . . . . -179.5(3) ?
F35A C35A C36A C31A . . . . 179.4(3) ?
C34A C35A C36A C31A . . . . -0.5(5) ?
C32A C31A C36A F36A . . . . 180.0(3) ?
B1A C31A C36A F36A . . . . -2.2(5) ?
C32A C31A C36A C35A . . . . 1.0(5) ?
B1A C31A C36A C35A . . . . 178.8(3) ?
C61A B2A C41A C46A . . . . -146.7(3) ?
C51A B2A C41A C46A . . . . -29.5(4) ?
C3A B2A C41A C46A . . . . 88.5(3) ?
C61A B2A C41A C42A . . . . 36.1(4) ?
C51A B2A C41A C42A . . . . 153.3(3) ?
C3A B2A C41A C42A . . . . -88.7(4) ?
C46A C41A C42A F42A . . . . -176.7(3) ?
B2A C41A C42A F42A . . . . 0.8(5) ?
C46A C41A C42A C43A . . . . 3.0(5) ?
B2A C41A C42A C43A . . . . -179.6(3) ?
F42A C42A C43A F43A . . . . -2.7(4) ?
C41A C42A C43A F43A . . . . 177.6(3) ?
F42A C42A C43A C44A . . . . 178.4(3) ?
C41A C42A C43A C44A . . . . -1.3(5) ?
F43A C43A C44A F44A . . . . 0.1(5) ?
C42A C43A C44A F44A . . . . 179.0(3) ?
F43A C43A C44A C45A . . . . 179.7(3) ?
C42A C43A C44A C45A . . . . -1.4(5) ?
F44A C44A C45A F45A . . . . 1.3(5) ?
C43A C44A C45A F45A . . . . -178.3(3) ?
F44A C44A C45A C46A . . . . -178.3(3) ?
C43A C44A C45A C46A . . . . 2.0(5) ?
F45A C45A C46A F46A . . . . -0.8(4) ?
C44A C45A C46A F46A . . . . 178.9(3) ?
F45A C45A C46A C41A . . . . -179.7(3) ?
C44A C45A C46A C41A . . . . -0.1(5) ?
C42A C41A C46A F46A . . . . 178.8(3) ?
B2A C41A C46A F46A . . . . 1.3(5) ?
C42A C41A C46A C45A . . . . -2.3(5) ?
B2A C41A C46A C45A . . . . -179.8(3) ?
C41A B2A C51A C52A . . . . 128.1(3) ?
C61A B2A C51A C52A . . . . -109.3(4) ?
C3A B2A C51A C52A . . . . 11.9(4) ?
C41A B2A C51A C56A . . . . -53.4(4) ?
C61A B2A C51A C56A . . . . 69.2(3) ?
C3A B2A C51A C56A . . . . -169.6(3) ?
C56A C51A C52A F52A . . . . -177.2(3) ?
B2A C51A C52A F52A . . . . 1.3(5) ?
C56A C51A C52A C53A . . . . 2.2(5) ?
B2A C51A C52A C53A . . . . -179.2(3) ?
F52A C52A C53A F53A . . . . -2.1(4) ?
C51A C52A C53A F53A . . . . 178.4(3) ?
F52A C52A C53A C54A . . . . 177.0(3) ?
C51A C52A C53A C54A . . . . -2.5(5) ?
F53A C53A C54A F54A . . . . -0.7(5) ?
C52A C53A C54A F54A . . . . -179.8(3) ?
F53A C53A C54A C55A . . . . 179.2(3) ?
C52A C53A C54A C55A . . . . 0.1(5) ?
F54A C54A C55A F55A . . . . 0.9(5) ?
C53A C54A C55A F55A . . . . -179.0(3) ?
F54A C54A C55A C56A . . . . -177.9(3) ?
C53A C54A C55A C56A . . . . 2.2(5) ?
F55A C55A C56A F56A . . . . -2.6(4) ?
C54A C55A C56A F56A . . . . 176.3(3) ?
F55A C55A C56A C51A . . . . 178.7(3) ?
C54A C55A C56A C51A . . . . -2.4(5) ?
C52A C51A C56A F56A . . . . -178.4(3) ?
B2A C51A C56A F56A . . . . 2.8(4) ?
C52A C51A C56A C55A . . . . 0.3(5) ?
B2A C51A C56A C55A . . . . -178.5(3) ?
C41A B2A C61A C66A . . . . 26.7(4) ?
C51A B2A C61A C66A . . . . -94.4(4) ?
C3A B2A C61A C66A . . . . 147.4(3) ?
C41A B2A C61A C62A . . . . -160.3(3) ?
C51A B2A C61A C62A . . . . 78.5(3) ?
C3A B2A C61A C62A . . . . -39.6(4) ?
C66A C61A C62A F62A . . . . 178.4(3) ?
B2A C61A C62A F62A . . . . 4.5(4) ?
C66A C61A C62A C63A . . . . -1.7(5) ?
B2A C61A C62A C63A . . . . -175.5(3) ?
F62A C62A C63A F63A . . . . 0.7(4) ?
C61A C62A C63A F63A . . . . -179.3(3) ?
F62A C62A C63A C64A . . . . -179.0(3) ?
C61A C62A C63A C64A . . . . 1.0(5) ?
F63A C63A C64A F64A . . . . -1.5(5) ?
C62A C63A C64A F64A . . . . 178.3(3) ?
F63A C63A C64A C65A . . . . -179.6(3) ?
C62A C63A C64A C65A . . . . 0.1(5) ?
F64A C64A C65A F65A . . . . 0.9(5) ?
C63A C64A C65A F65A . . . . 179.0(3) ?
F64A C64A C65A C66A . . . . -178.5(3) ?
C63A C64A C65A C66A . . . . -0.3(5) ?
F65A C65A C66A F66A . . . . -1.0(4) ?
C64A C65A C66A F66A . . . . 178.4(3) ?
F65A C65A C66A C61A . . . . -179.8(3) ?
C64A C65A C66A C61A . . . . -0.5(5) ?
C62A C61A C66A F66A . . . . -177.4(3) ?
B2A C61A C66A F66A . . . . -3.9(5) ?
C62A C61A C66A C65A . . . . 1.4(5) ?
B2A C61A C66A C65A . . . . 174.9(3) ?
C3B O1B B1B C2B . . . . -14.7(5) ?
C3B O1B B1B C31B . . . . 166.1(3) ?
C11B P1B C1B C2B . . . . -155.5(2) ?
C3B P1B C1B C2B . . . . -21.5(3) ?
P1B C1B C2B B1B . . . . 40.7(4) ?
O1B B1B C2B C1B . . . . -27.3(5) ?
C31B B1B C2B C1B . . . . 151.9(3) ?
B1B O1B C3B B2B . . . . -95.1(4) ?
B1B O1B C3B P1B . . . . 32.8(4) ?
C61B B2B C3B O1B . . . . 179.9(2) ?
C51B B2B C3B O1B . . . . -65.2(3) ?
C41B B2B C3B O1B . . . . 54.5(3) ?
C61B B2B C3B P1B . . . . 53.2(3) ?
C51B B2B C3B P1B . . . . 168.1(2) ?
C41B B2B C3B P1B . . . . -72.2(3) ?
C11B P1B C3B O1B . . . . 125.8(2) ?
C1B P1B C3B O1B . . . . -12.3(3) ?
C11B P1B C3B B2B . . . . -110.4(2) ?
C1B P1B C3B B2B . . . . 111.5(2) ?
C1B P1B C11B C12B . . . . 91.8(3) ?
C3B P1B C11B C12B . . . . -40.7(3) ?
C1B P1B C11B C16B . . . . -106.6(3) ?
C3B P1B C11B C16B . . . . 120.9(2) ?
C16B C11B C12B C13B . . . . -11.8(5) ?
P1B C11B C12B C13B . . . . 149.2(3) ?
C16B C11B C12B C17B . . . . 164.2(3) ?
P1B C11B C12B C17B . . . . -34.8(5) ?
C11B C12B C13B C14B . . . . 4.0(5) ?
C17B C12B C13B C14B . . . . -172.6(3) ?
C12B C13B C14B C15B . . . . 4.3(5) ?
C12B C13B C14B C21B . . . . 179.7(3) ?
C13B C14B C15B C16B . . . . -5.1(5) ?
C21B C14B C15B C16B . . . . 179.7(3) ?
C14B C15B C16B C11B . . . . -2.6(5) ?
C14B C15B C16B C25B . . . . 174.5(3) ?
C12B C11B C16B C15B . . . . 11.1(5) ?
P1B C11B C16B C15B . . . . -151.1(3) ?
C12B C11B C16B C25B . . . . -165.5(3) ?
P1B C11B C16B C25B . . . . 32.4(4) ?
C13B C12B C17B C20B . . . . 169.4(3) ?
C11B C12B C17B C20B . . . . -6.7(5) ?
C13B C12B C17B C19B . . . . -66.4(4) ?
C11B C12B C17B C19B . . . . 117.4(4) ?
C13B C12B C17B C18B . . . . 51.5(4) ?
C11B C12B C17B C18B . . . . -124.6(4) ?
C15B C14B C21B C24B . . . . -126.5(4) ?
C13B C14B C21B C24B . . . . 58.4(4) ?
C15B C14B C21B C22B . . . . -5.0(5) ?
C13B C14B C21B C22B . . . . 179.9(3) ?
C15B C14B C21B C23B . . . . 115.6(4) ?
C13B C14B C21B C23B . . . . -59.6(4) ?
C15B C16B C25B C27B . . . . 77.6(4) ?
C11B C16B C25B C27B . . . . -105.7(4) ?
C15B C16B C25B C28B . . . . -156.8(3) ?
C11B C16B C25B C28B . . . . 19.9(5) ?
C15B C16B C25B C26B . . . . -39.6(4) ?
C11B C16B C25B C26B . . . . 137.0(3) ?
O1B B1B C31B C36B . . . . 10.2(5) ?
C2B B1B C31B C36B . . . . -169.1(3) ?
O1B B1B C31B C32B . . . . -167.7(3) ?
C2B B1B C31B C32B . . . . 13.0(5) ?
C36B C31B C32B F32B . . . . -178.9(3) ?
B1B C31B C32B F32B . . . . -0.8(5) ?
C36B C31B C32B C33B . . . . 1.0(5) ?
B1B C31B C32B C33B . . . . 179.1(3) ?
F32B C32B C33B F33B . . . . -2.6(5) ?
C31B C32B C33B F33B . . . . 177.4(3) ?
F32B C32B C33B C34B . . . . 179.2(3) ?
C31B C32B C33B C34B . . . . -0.7(6) ?
F33B C33B C34B F34B . . . . 0.6(5) ?
C32B C33B C34B F34B . . . . 178.8(3) ?
F33B C33B C34B C35B . . . . -178.2(3) ?
C32B C33B C34B C35B . . . . 0.0(6) ?
F34B C34B C35B F35B . . . . 0.8(6) ?
C33B C34B C35B F35B . . . . 179.6(4) ?
F34B C34B C35B C36B . . . . -178.5(3) ?
C33B C34B C35B C36B . . . . 0.3(6) ?
F35B C35B C36B F36B . . . . -0.5(6) ?
C34B C35B C36B F36B . . . . 178.7(3) ?
F35B C35B C36B C31B . . . . -179.2(4) ?
C34B C35B C36B C31B . . . . 0.0(6) ?
C32B C31B C36B F36B . . . . -179.3(3) ?
B1B C31B C36B F36B . . . . 2.7(5) ?
C32B C31B C36B C35B . . . . -0.7(5) ?
B1B C31B C36B C35B . . . . -178.7(3) ?
C61B B2B C41B C46B . . . . -35.4(4) ?
C51B B2B C41B C46B . . . . -152.9(3) ?
C3B B2B C41B C46B . . . . 88.3(4) ?
C61B B2B C41B C42B . . . . 148.1(3) ?
C51B B2B C41B C42B . . . . 30.6(4) ?
C3B B2B C41B C42B . . . . -88.2(3) ?
C46B C41B C42B F42B . . . . -178.9(3) ?
B2B C41B C42B F42B . . . . -2.0(5) ?
C46B C41B C42B C43B . . . . 1.2(5) ?
B2B C41B C42B C43B . . . . 178.1(3) ?
F42B C42B C43B F43B . . . . -0.4(5) ?
C41B C42B C43B F43B . . . . 179.5(3) ?
F42B C42B C43B C44B . . . . -180.0(3) ?
C41B C42B C43B C44B . . . . 0.0(5) ?
F43B C43B C44B F44B . . . . -0.7(5) ?
C42B C43B C44B F44B . . . . 178.8(3) ?
F43B C43B C44B C45B . . . . 179.8(3) ?
C42B C43B C44B C45B . . . . -0.7(5) ?
F44B C44B C45B F45B . . . . 0.2(5) ?
C43B C44B C45B F45B . . . . 179.8(3) ?
F44B C44B C45B C46B . . . . -179.4(3) ?
C43B C44B C45B C46B . . . . 0.2(5) ?
F45B C45B C46B F46B . . . . 2.5(5) ?
C44B C45B C46B F46B . . . . -177.9(3) ?
F45B C45B C46B C41B . . . . -178.5(3) ?
C44B C45B C46B C41B . . . . 1.1(5) ?
C42B C41B C46B F46B . . . . 177.2(3) ?
B2B C41B C46B F46B . . . . 0.5(5) ?
C42B C41B C46B C45B . . . . -1.7(5) ?
B2B C41B C46B C45B . . . . -178.5(3) ?
C61B B2B C51B C52B . . . . 105.2(4) ?
C41B B2B C51B C52B . . . . -130.9(3) ?
C3B B2B C51B C52B . . . . -14.8(4) ?
C61B B2B C51B C56B . . . . -71.4(3) ?
C41B B2B C51B C56B . . . . 52.5(4) ?
C3B B2B C51B C56B . . . . 168.6(3) ?
C56B C51B C52B F52B . . . . 179.4(3) ?
B2B C51B C52B F52B . . . . 2.7(5) ?
C56B C51B C52B C53B . . . . -0.6(5) ?
B2B C51B C52B C53B . . . . -177.4(3) ?
F52B C52B C53B F53B . . . . 0.3(4) ?
C51B C52B C53B F53B . . . . -179.7(3) ?
F52B C52B C53B C54B . . . . -178.4(3) ?
C51B C52B C53B C54B . . . . 1.6(5) ?
F53B C53B C54B F54B . . . . -0.7(5) ?
C52B C53B C54B F54B . . . . 178.1(3) ?
F53B C53B C54B C55B . . . . 179.7(3) ?
C52B C53B C54B C55B . . . . -1.5(5) ?
F54B C54B C55B F55B . . . . 0.9(5) ?
C53B C54B C55B F55B . . . . -179.5(3) ?
F54B C54B C55B C56B . . . . -179.0(3) ?
C53B C54B C55B C56B . . . . 0.5(5) ?
F55B C55B C56B F56B . . . . 1.4(4) ?
C54B C55B C56B F56B . . . . -178.7(3) ?
F55B C55B C56B C51B . . . . -179.5(3) ?
C54B C55B C56B C51B . . . . 0.5(5) ?
C52B C51B C56B F56B . . . . 178.6(3) ?
B2B C51B C56B F56B . . . . -4.2(4) ?
C52B C51B C56B C55B . . . . -0.5(5) ?
B2B C51B C56B C55B . . . . 176.7(3) ?
C51B B2B C61B C62B . . . . -76.9(3) ?
C41B B2B C61B C62B . . . . 161.6(3) ?
C3B B2B C61B C62B . . . . 41.5(4) ?
C51B B2B C61B C66B . . . . 95.4(4) ?
C41B B2B C61B C66B . . . . -26.1(4) ?
C3B B2B C61B C66B . . . . -146.1(3) ?
C66B C61B C62B F62B . . . . -176.7(3) ?
B2B C61B C62B F62B . . . . -3.4(4) ?
C66B C61B C62B C63B . . . . 3.1(5) ?
B2B C61B C62B C63B . . . . 176.5(3) ?
F62B C62B C63B F63B . . . . -1.0(5) ?
C61B C62B C63B F63B . . . . 179.2(3) ?
F62B C62B C63B C64B . . . . 178.0(3) ?
C61B C62B C63B C64B . . . . -1.8(5) ?
F63B C63B C64B F64B . . . . -0.9(5) ?
C62B C63B C64B F64B . . . . -179.9(3) ?
F63B C63B C64B C65B . . . . 178.7(3) ?
C62B C63B C64B C65B . . . . -0.4(5) ?
F64B C64B C65B F65B . . . . 0.6(5) ?
C63B C64B C65B F65B . . . . -178.9(3) ?
F64B C64B C65B C66B . . . . -179.6(3) ?
C63B C64B C65B C66B . . . . 0.8(5) ?
F65B C65B C66B F66B . . . . 2.2(4) ?
C64B C65B C66B F66B . . . . -177.6(3) ?
F65B C65B C66B C61B . . . . -179.5(3) ?
C64B C65B C66B C61B . . . . 0.8(5) ?
C62B C61B C66B F66B . . . . 175.7(3) ?
B2B C61B C66B F66B . . . . 2.8(5) ?
C62B C61B C66B C65B . . . . -2.6(5) ?
B2B C61B C66B C65B . . . . -175.5(3) ?


