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

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

data_erk8634
_database_code_depnum_ccdc_archive 'CCDC 1812410'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
'Organisch-Chemisches Institut, WWU University of M?nster'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H58 B F10 O4 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         966.75

_chemical_melting_point          ?

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

_cell_length_a                   12.8401(5)
_cell_length_b                   18.7501(7)
_cell_length_c                   21.9899(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.2880(10)
_cell_angle_gamma                90
_cell_volume                     5294.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9775
_cell_measurement_theta_min      4.0207
_cell_measurement_theta_max      68.3156
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.148
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024

_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.85

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           ' Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

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

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            63358
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_theta_min         3.98
_diffrn_reflns_theta_max         68.41
_diffrn_reflns_theta_full        68.41
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

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

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

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.187 0.050 0.365 194 43 ' '
2 -0.192 -0.052 0.638 190 43 ' '
3 0.313 0.550 0.134 195 43 ' '
4 0.692 0.448 0.862 190 43 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
A badly disordered pentane molecule was found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecule. 
;


_reflns_number_total             9695
_reflns_number_gt                8937
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0853
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_number_reflns         9695
_refine_ls_number_parameters     618
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+2.5141P] 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         0.287
_refine_diff_density_min         -0.325
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v.2014.1.1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.39312(11) 0.69881(8) 0.50684(6) 0.0168(3) Uani d . . . 1 . .
C C1 0.22960(9) 0.55491(6) 0.59913(5) 0.0159(2) Uani d . . . 1 . .
H H1A 0.2943 0.5316 0.6137 0.019 Uiso calc U . R 1 . .
H H1B 0.1919 0.5217 0.5718 0.019 Uiso calc U . R 1 . .
O O1 0.39060(7) 0.75003(5) 0.56033(4) 0.01790(18) Uani d . . . 1 . .
P P1 0.14821(2) 0.58159(2) 0.66268(2) 0.01323(7) Uani d . . . 1 . .
C C2 0.25411(10) 0.62582(6) 0.56628(5) 0.0160(2) Uani d . . . 1 . .
H H2 0.1942 0.6399 0.5397 0.019 Uiso calc U . R 1 . .
O O2 0.35138(7) 0.77983(5) 0.65720(4) 0.02003(19) Uani d . . . 1 . .
C C3 0.35401(10) 0.62008(7) 0.52836(6) 0.0180(3) Uani d . . . 1 . .
H H3A 0.3406 0.5901 0.4921 0.022 Uiso calc U . R 1 . .
H H3B 0.4093 0.5969 0.5529 0.022 Uiso calc U . R 1 . .
O O3 0.38456(7) 0.60813(5) 0.71155(4) 0.0223(2) Uani d . . . 1 . .
C C4 0.33682(9) 0.73443(6) 0.60938(5) 0.0158(2) Uani d . . . 1 . .
O O4 0.29033(7) 0.67143(5) 0.77821(4) 0.01935(19) Uani d . . . 1 . .
C C5 0.26975(9) 0.68054(7) 0.61601(5) 0.0159(2) Uani d . . . 1 . .
C C6 0.22450(9) 0.66367(6) 0.67766(5) 0.0145(2) Uani d . . . 1 . .
H H6 0.1795 0.7033 0.6929 0.017 Uiso calc U . R 1 . .
C C7 0.30984(9) 0.64400(6) 0.72352(5) 0.0151(2) Uani d . . . 1 . .
C C8 0.36401(11) 0.65119(9) 0.82545(6) 0.0287(3) Uani d . . . 1 . .
H H8A 0.364 0.5992 0.83 0.043 Uiso calc U . R 1 . .
H H8B 0.3438 0.6734 0.864 0.043 Uiso calc U . R 1 . .
H H8C 0.4339 0.6673 0.8142 0.043 Uiso calc U . R 1 . .
C C9 0.45194(10) 0.81291(7) 0.66127(6) 0.0240(3) Uani d . . . 1 . .
H H9A 0.5057 0.776 0.6649 0.036 Uiso calc U . R 1 . .
H H9B 0.4545 0.844 0.6971 0.036 Uiso calc U . R 1 . .
H H9C 0.4644 0.8413 0.6246 0.036 Uiso calc U . R 1 . .
C C11 0.01397(9) 0.59361(7) 0.63619(5) 0.0160(2) Uani d . . . 1 . .
C C12 -0.04661(10) 0.53056(7) 0.63332(5) 0.0173(2) Uani d . . . 1 . .
C C13 -0.15466(10) 0.53628(7) 0.62626(6) 0.0194(3) Uani d . . . 1 . .
H H13 -0.1951 0.494 0.6235 0.023 Uiso calc U . R 1 . .
C C14 -0.20457(10) 0.60170(7) 0.62313(6) 0.0193(3) Uani d . . . 1 . .
C C15 -0.14228(10) 0.66226(7) 0.61993(6) 0.0199(3) Uani d . . . 1 . .
H H15 -0.1752 0.7071 0.614 0.024 Uiso calc U . R 1 . .
C C16 -0.03420(10) 0.66061(7) 0.62497(5) 0.0179(3) Uani d . . . 1 . .
C C17 -0.00327(10) 0.45496(7) 0.63678(6) 0.0197(3) Uani d . . . 1 . .
H H17 0.0738 0.4585 0.643 0.024 Uiso calc U . R 1 . .
C C18 -0.04826(11) 0.41382(8) 0.69077(7) 0.0271(3) Uani d . . . 1 . .
H H18A -0.0279 0.4374 0.7288 0.041 Uiso calc U . R 1 . .
H H18B -0.0213 0.3649 0.6906 0.041 Uiso calc U . R 1 . .
H H18C -0.1244 0.4128 0.6875 0.041 Uiso calc U . R 1 . .
C C19 -0.02257(12) 0.41509(8) 0.57667(7) 0.0296(3) Uani d . . . 1 . .
H H19A -0.0977 0.4094 0.5701 0.044 Uiso calc U . R 1 . .
H H19B 0.0105 0.368 0.5786 0.044 Uiso calc U . R 1 . .
H H19C 0.0072 0.4425 0.543 0.044 Uiso calc U . R 1 . .
C C20 -0.32215(10) 0.60943(8) 0.62606(6) 0.0229(3) Uani d . . . 1 . .
H H20 -0.3442 0.6429 0.593 0.027 Uiso calc U . R 1 . .
C C21 -0.35045(11) 0.64366(8) 0.68711(7) 0.0295(3) Uani d . . . 1 . .
H H21A -0.3264 0.613 0.7204 0.044 Uiso calc U . R 1 . .
H H21B -0.4262 0.6494 0.6895 0.044 Uiso calc U . R 1 . .
H H21C -0.3169 0.6904 0.6904 0.044 Uiso calc U . R 1 . .
C C22 -0.38166(11) 0.53975(9) 0.61737(8) 0.0342(4) Uani d . . . 1 . .
H H22A -0.3627 0.5184 0.5783 0.051 Uiso calc U . R 1 . .
H H22B -0.4567 0.5493 0.6179 0.051 Uiso calc U . R 1 . .
H H22C -0.3638 0.5067 0.6504 0.051 Uiso calc U . R 1 . .
C C23 0.02260(10) 0.73151(7) 0.61599(6) 0.0206(3) Uani d . . . 1 . .
H H23 0.0991 0.7215 0.6152 0.025 Uiso calc U . R 1 . .
C C24 0.00197(11) 0.78464(7) 0.66768(7) 0.0274(3) Uani d . . . 1 . .
H H24A -0.0729 0.7942 0.6702 0.041 Uiso calc U . R 1 . .
H H24B 0.0392 0.8292 0.6596 0.041 Uiso calc U . R 1 . .
H H24C 0.0265 0.7644 0.7063 0.041 Uiso calc U . R 1 . .
C C25 -0.00790(11) 0.76491(8) 0.55466(7) 0.0278(3) Uani d . . . 1 . .
H H25A 0.0067 0.731 0.5219 0.042 Uiso calc U . R 1 . .
H H25B 0.0325 0.8086 0.5483 0.042 Uiso calc U . R 1 . .
H H25C -0.0823 0.7764 0.5547 0.042 Uiso calc U . R 1 . .
C C31 0.15156(9) 0.53199(6) 0.73436(5) 0.0144(2) Uani d . . . 1 . .
C C32 0.21311(9) 0.46992(6) 0.74371(5) 0.0156(2) Uani d . . . 1 . .
C C33 0.22709(10) 0.44600(7) 0.80316(6) 0.0179(3) Uani d . . . 1 . .
H H33 0.2704 0.4057 0.8098 0.021 Uiso calc U . R 1 . .
C C34 0.18095(10) 0.47807(7) 0.85322(6) 0.0180(3) Uani d . . . 1 . .
C C35 0.11604(10) 0.53587(7) 0.84243(6) 0.0178(3) Uani d . . . 1 . .
H H35 0.0806 0.5568 0.8758 0.021 Uiso calc U . R 1 . .
C C36 0.10073(9) 0.56444(6) 0.78460(6) 0.0157(2) Uani d . . . 1 . .
C C37 0.26395(10) 0.42506(7) 0.69401(6) 0.0174(3) Uani d . . . 1 . .
H H37 0.2396 0.4438 0.6538 0.021 Uiso calc U . R 1 . .
C C38 0.23121(11) 0.34633(7) 0.69835(6) 0.0222(3) Uani d . . . 1 . .
H H38A 0.2531 0.3269 0.7378 0.033 Uiso calc U . R 1 . .
H H38B 0.2643 0.3192 0.6656 0.033 Uiso calc U . R 1 . .
H H38C 0.1553 0.3427 0.6944 0.033 Uiso calc U . R 1 . .
C C39 0.38326(10) 0.43076(8) 0.69596(6) 0.0240(3) Uani d . . . 1 . .
H H39A 0.4038 0.4809 0.6927 0.036 Uiso calc U . R 1 . .
H H39B 0.4129 0.4038 0.662 0.036 Uiso calc U . R 1 . .
H H39C 0.4093 0.4112 0.7345 0.036 Uiso calc U . R 1 . .
C C40 0.20488(11) 0.44937(7) 0.91646(6) 0.0224(3) Uani d . . . 1 . .
H H40 0.2073 0.3962 0.9135 0.027 Uiso calc U . R 1 . .
C C41 0.12296(12) 0.46835(8) 0.96376(6) 0.0286(3) Uani d . . . 1 . .
H H41A 0.1243 0.5199 0.9713 0.043 Uiso calc U . R 1 . .
H H41B 0.138 0.4429 1.0017 0.043 Uiso calc U . R 1 . .
H H41C 0.0539 0.4545 0.9487 0.043 Uiso calc U . R 1 . .
C C42 0.31292(12) 0.47468(8) 0.93707(6) 0.0297(3) Uani d . . . 1 . .
H H42A 0.365 0.4599 0.9072 0.045 Uiso calc U . R 1 . .
H H42B 0.3298 0.4535 0.9767 0.045 Uiso calc U . R 1 . .
H H42C 0.3131 0.5268 0.9406 0.045 Uiso calc U . R 1 . .
C C43 0.02647(9) 0.62790(7) 0.77961(6) 0.0175(3) Uani d . . . 1 . .
H H43 0.0354 0.6494 0.7383 0.021 Uiso calc U . R 1 . .
C C44 -0.08688(10) 0.60270(8) 0.78487(7) 0.0256(3) Uani d . . . 1 . .
H H44A -0.1012 0.5668 0.7535 0.038 Uiso calc U . R 1 . .
H H44B -0.1338 0.6434 0.7793 0.038 Uiso calc U . R 1 . .
H H44C -0.098 0.5818 0.8252 0.038 Uiso calc U . R 1 . .
C C45 0.04796(10) 0.68646(7) 0.82687(6) 0.0224(3) Uani d . . . 1 . .
H H45A 0.0307 0.6687 0.8675 0.034 Uiso calc U . R 1 . .
H H45B 0.0051 0.7284 0.8176 0.034 Uiso calc U . R 1 . .
H H45C 0.1218 0.6997 0.8257 0.034 Uiso calc U . R 1 . .
C C51 0.31696(10) 0.72722(7) 0.45127(6) 0.0178(3) Uani d . . . 1 . .
C C52 0.23585(11) 0.77559(7) 0.45675(6) 0.0217(3) Uani d . . . 1 . .
F F52 0.21762(7) 0.80827(4) 0.51046(4) 0.02994(19) Uani d . . . 1 . .
C C53 0.16788(11) 0.79305(8) 0.40995(7) 0.0270(3) Uani d . . . 1 . .
F F53 0.08889(7) 0.83895(5) 0.41918(4) 0.0410(2) Uani d . . . 1 . .
C C54 0.18045(11) 0.76224(8) 0.35369(6) 0.0269(3) Uani d . . . 1 . .
F F54 0.11433(7) 0.77760(5) 0.30776(4) 0.0394(2) Uani d . . . 1 . .
C C55 0.26115(11) 0.71530(8) 0.34492(6) 0.0241(3) Uani d . . . 1 . .
F F55 0.27539(7) 0.68575(5) 0.28962(4) 0.0345(2) Uani d . . . 1 . .
C C56 0.32564(10) 0.69835(7) 0.39322(6) 0.0198(3) Uani d . . . 1 . .
F F56 0.40100(6) 0.64962(4) 0.38181(3) 0.02639(18) Uani d . . . 1 . .
C C61 0.51601(10) 0.70334(7) 0.48576(5) 0.0167(2) Uani d . . . 1 . .
C C62 0.58205(11) 0.64599(7) 0.47531(6) 0.0194(3) Uani d . . . 1 . .
F F62 0.54576(7) 0.57844(4) 0.47602(4) 0.02825(18) Uani d . . . 1 . .
C C63 0.68740(10) 0.65322(7) 0.46389(6) 0.0209(3) Uani d . . . 1 . .
F F63 0.74836(7) 0.59530(4) 0.45662(4) 0.03053(19) Uani d . . . 1 . .
C C64 0.73125(10) 0.71969(8) 0.46001(6) 0.0212(3) Uani d . . . 1 . .
F F64 0.83292(6) 0.72728(5) 0.44703(4) 0.02919(19) Uani d . . . 1 . .
C C65 0.66898(10) 0.77873(7) 0.46821(6) 0.0208(3) Uani d . . . 1 . .
F F65 0.71020(6) 0.84455(4) 0.46305(4) 0.03067(19) Uani d . . . 1 . .
C C66 0.56469(10) 0.76932(7) 0.48081(6) 0.0179(3) Uani d . . . 1 . .
F F66 0.50862(6) 0.83002(4) 0.48700(4) 0.02335(17) 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 . 1.5189(16) ?
B1 C3 . 1.6302(18) ?
B1 C61 . 1.6491(18) ?
B1 C51 . 1.6497(19) ?
C1 C2 . 1.5462(16) ?
C1 P1 . 1.8193(12) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
O1 C4 . 1.3166(15) ?
P1 C31 . 1.8305(12) ?
P1 C11 . 1.8306(12) ?
P1 C6 . 1.8528(12) ?
C2 C5 . 1.5123(16) ?
C2 C3 . 1.5372(16) ?
C2 H2 . 1.0 ?
O2 C4 . 1.3652(15) ?
O2 C9 . 1.4348(16) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
O3 C7 . 1.2019(15) ?
C4 C5 . 1.3359(18) ?
O4 C7 . 1.3329(15) ?
O4 C8 . 1.4520(16) ?
C5 C6 . 1.5111(16) ?
C6 C7 . 1.5306(16) ?
C6 H6 . 1.0 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C11 C12 . 1.4164(17) ?
C11 C16 . 1.4212(18) ?
C12 C13 . 1.3994(18) ?
C12 C17 . 1.5246(17) ?
C13 C14 . 1.3855(19) ?
C13 H13 . 0.95 ?
C14 C15 . 1.3909(19) ?
C14 C20 . 1.5183(17) ?
C15 C16 . 1.3920(18) ?
C15 H15 . 0.95 ?
C16 C23 . 1.5296(18) ?
C17 C18 . 1.5314(19) ?
C17 C19 . 1.5375(19) ?
C17 H17 . 1.0 ?
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 C22 . 1.525(2) ?
C20 C21 . 1.533(2) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.5355(19) ?
C23 C25 . 1.5360(18) ?
C23 H23 . 1.0 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C31 C32 . 1.4212(17) ?
C31 C36 . 1.4227(17) ?
C32 C33 . 1.3928(17) ?
C32 C37 . 1.5281(17) ?
C33 C34 . 1.3896(18) ?
C33 H33 . 0.95 ?
C34 C35 . 1.3869(18) ?
C34 C40 . 1.5211(17) ?
C35 C36 . 1.3928(17) ?
C35 H35 . 0.95 ?
C36 C43 . 1.5283(17) ?
C37 C39 . 1.5361(17) ?
C37 C38 . 1.5380(17) ?
C37 H37 . 1.0 ?
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 C41 . 1.5251(19) ?
C40 C42 . 1.533(2) ?
C40 H40 . 1.0 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C44 . 1.5351(17) ?
C43 C45 . 1.5360(18) ?
C43 H43 . 1.0 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C51 C52 . 1.3868(19) ?
C51 C56 . 1.3915(18) ?
C52 F52 . 1.3521(15) ?
C52 C53 . 1.385(2) ?
C53 F53 . 1.3463(16) ?
C53 C54 . 1.376(2) ?
C54 F54 . 1.3473(16) ?
C54 C55 . 1.374(2) ?
C55 F55 . 1.3497(16) ?
C55 C56 . 1.3804(19) ?
C56 F56 . 1.3553(15) ?
C61 C62 . 1.3893(18) ?
C61 C66 . 1.3906(18) ?
C62 F62 . 1.3497(15) ?
C62 C63 . 1.3837(19) ?
C63 F63 . 1.3487(15) ?
C63 C64 . 1.370(2) ?
C64 F64 . 1.3452(15) ?
C64 C65 . 1.3780(19) ?
C65 F65 . 1.3478(15) ?
C65 C66 . 1.3802(19) ?
C66 F66 . 1.3539(14) ?

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 C3 . . 109.88(10) ?
O1 B1 C61 . . 102.08(10) ?
C3 B1 C61 . . 115.14(10) ?
O1 B1 C51 . . 110.77(10) ?
C3 B1 C51 . . 108.97(10) ?
C61 B1 C51 . . 109.85(10) ?
C2 C1 P1 . . 103.97(8) ?
C2 C1 H1A . . 111.0 ?
P1 C1 H1A . . 111.0 ?
C2 C1 H1B . . 111.0 ?
P1 C1 H1B . . 111.0 ?
H1A C1 H1B . . 109.0 ?
C4 O1 B1 . . 120.47(10) ?
C1 P1 C31 . . 120.70(6) ?
C1 P1 C11 . . 109.45(6) ?
C31 P1 C11 . . 110.76(5) ?
C1 P1 C6 . . 93.43(5) ?
C31 P1 C6 . . 105.00(5) ?
C11 P1 C6 . . 116.77(6) ?
C5 C2 C3 . . 109.36(10) ?
C5 C2 C1 . . 105.80(10) ?
C3 C2 C1 . . 111.45(10) ?
C5 C2 H2 . . 110.0 ?
C3 C2 H2 . . 110.0 ?
C1 C2 H2 . . 110.0 ?
C4 O2 C9 . . 115.93(10) ?
C2 C3 B1 . . 110.68(10) ?
C2 C3 H3A . . 109.5 ?
B1 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
B1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
O1 C4 C5 . . 126.77(11) ?
O1 C4 O2 . . 114.97(10) ?
C5 C4 O2 . . 118.25(11) ?
C7 O4 C8 . . 114.83(10) ?
C4 C5 C6 . . 120.49(11) ?
C4 C5 C2 . . 121.17(11) ?
C6 C5 C2 . . 117.15(10) ?
C5 C6 C7 . . 111.36(10) ?
C5 C6 P1 . . 102.70(8) ?
C7 C6 P1 . . 107.04(8) ?
C5 C6 H6 . . 111.8 ?
C7 C6 H6 . . 111.8 ?
P1 C6 H6 . . 111.8 ?
O3 C7 O4 . . 124.57(11) ?
O3 C7 C6 . . 124.07(11) ?
O4 C7 C6 . . 111.36(10) ?
O4 C8 H8A . . 109.5 ?
O4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 H9A . . 109.5 ?
O2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C12 C11 C16 . . 119.45(11) ?
C12 C11 P1 . . 115.31(9) ?
C16 C11 P1 . . 124.91(9) ?
C13 C12 C11 . . 119.00(12) ?
C13 C12 C17 . . 115.99(11) ?
C11 C12 C17 . . 125.00(11) ?
C14 C13 C12 . . 122.10(12) ?
C14 C13 H13 . . 118.9 ?
C12 C13 H13 . . 118.9 ?
C13 C14 C15 . . 117.34(11) ?
C13 C14 C20 . . 122.84(12) ?
C15 C14 C20 . . 119.76(12) ?
C14 C15 C16 . . 123.45(12) ?
C14 C15 H15 . . 118.3 ?
C16 C15 H15 . . 118.3 ?
C15 C16 C11 . . 117.79(11) ?
C15 C16 C23 . . 116.50(11) ?
C11 C16 C23 . . 125.68(11) ?
C12 C17 C18 . . 111.59(11) ?
C12 C17 C19 . . 110.60(11) ?
C18 C17 C19 . . 111.21(11) ?
C12 C17 H17 . . 107.7 ?
C18 C17 H17 . . 107.7 ?
C19 C17 H17 . . 107.7 ?
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 ?
C14 C20 C22 . . 114.23(12) ?
C14 C20 C21 . . 108.50(11) ?
C22 C20 C21 . . 110.33(12) ?
C14 C20 H20 . . 107.9 ?
C22 C20 H20 . . 107.9 ?
C21 C20 H20 . . 107.9 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C16 C23 C24 . . 112.59(11) ?
C16 C23 C25 . . 110.37(11) ?
C24 C23 C25 . . 109.95(11) ?
C16 C23 H23 . . 107.9 ?
C24 C23 H23 . . 107.9 ?
C25 C23 H23 . . 107.9 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C32 C31 C36 . . 119.66(11) ?
C32 C31 P1 . . 123.46(9) ?
C36 C31 P1 . . 116.26(9) ?
C33 C32 C31 . . 117.94(11) ?
C33 C32 C37 . . 116.14(11) ?
C31 C32 C37 . . 125.91(11) ?
C34 C33 C32 . . 123.41(12) ?
C34 C33 H33 . . 118.3 ?
C32 C33 H33 . . 118.3 ?
C35 C34 C33 . . 117.44(11) ?
C35 C34 C40 . . 123.46(11) ?
C33 C34 C40 . . 119.09(11) ?
C34 C35 C36 . . 122.60(11) ?
C34 C35 H35 . . 118.7 ?
C36 C35 H35 . . 118.7 ?
C35 C36 C31 . . 118.76(11) ?
C35 C36 C43 . . 116.76(11) ?
C31 C36 C43 . . 124.45(11) ?
C32 C37 C39 . . 111.80(10) ?
C32 C37 C38 . . 111.48(10) ?
C39 C37 C38 . . 109.75(11) ?
C32 C37 H37 . . 107.9 ?
C39 C37 H37 . . 107.9 ?
C38 C37 H37 . . 107.9 ?
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 ?
C34 C40 C41 . . 113.84(11) ?
C34 C40 C42 . . 109.83(11) ?
C41 C40 C42 . . 110.64(12) ?
C34 C40 H40 . . 107.4 ?
C41 C40 H40 . . 107.4 ?
C42 C40 H40 . . 107.4 ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C36 C43 C44 . . 110.27(11) ?
C36 C43 C45 . . 113.45(10) ?
C44 C43 C45 . . 109.65(10) ?
C36 C43 H43 . . 107.8 ?
C44 C43 H43 . . 107.8 ?
C45 C43 H43 . . 107.8 ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C43 C45 H45A . . 109.5 ?
C43 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C43 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C52 C51 C56 . . 113.44(12) ?
C52 C51 B1 . . 126.11(11) ?
C56 C51 B1 . . 120.27(11) ?
F52 C52 C53 . . 115.51(12) ?
F52 C52 C51 . . 120.38(12) ?
C53 C52 C51 . . 124.10(12) ?
F53 C53 C54 . . 119.73(13) ?
F53 C53 C52 . . 120.76(13) ?
C54 C53 C52 . . 119.51(13) ?
F54 C54 C55 . . 120.30(13) ?
F54 C54 C53 . . 120.54(13) ?
C55 C54 C53 . . 119.16(13) ?
F55 C55 C54 . . 119.68(12) ?
F55 C55 C56 . . 121.02(13) ?
C54 C55 C56 . . 119.30(12) ?
F56 C56 C55 . . 116.03(11) ?
F56 C56 C51 . . 119.51(11) ?
C55 C56 C51 . . 124.46(12) ?
C62 C61 C66 . . 113.62(11) ?
C62 C61 B1 . . 126.32(11) ?
C66 C61 B1 . . 119.93(11) ?
F62 C62 C63 . . 115.58(11) ?
F62 C62 C61 . . 120.89(12) ?
C63 C62 C61 . . 123.53(12) ?
F63 C63 C64 . . 119.08(12) ?
F63 C63 C62 . . 120.75(12) ?
C64 C63 C62 . . 120.18(12) ?
F64 C64 C63 . . 120.59(12) ?
F64 C64 C65 . . 120.46(12) ?
C63 C64 C65 . . 118.93(12) ?
F65 C65 C64 . . 119.76(12) ?
F65 C65 C66 . . 121.05(12) ?
C64 C65 C66 . . 119.19(12) ?
F66 C66 C65 . . 115.45(11) ?
F66 C66 C61 . . 120.04(11) ?
C65 C66 C61 . . 124.50(12) ?

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
C3 B1 O1 C4 . . . . -17.00(15) ?
C61 B1 O1 C4 . . . . -139.64(11) ?
C51 B1 O1 C4 . . . . 103.45(12) ?
C2 C1 P1 C31 . . . . -148.57(8) ?
C2 C1 P1 C11 . . . . 81.12(9) ?
C2 C1 P1 C6 . . . . -38.86(8) ?
P1 C1 C2 C5 . . . . 38.27(11) ?
P1 C1 C2 C3 . . . . 157.05(8) ?
C5 C2 C3 B1 . . . . -50.48(13) ?
C1 C2 C3 B1 . . . . -167.11(10) ?
O1 B1 C3 C2 . . . . 46.52(14) ?
C61 B1 C3 C2 . . . . 161.07(10) ?
C51 B1 C3 C2 . . . . -75.02(12) ?
B1 O1 C4 C5 . . . . -9.52(19) ?
B1 O1 C4 O2 . . . . 171.82(10) ?
C9 O2 C4 O1 . . . . -30.13(15) ?
C9 O2 C4 C5 . . . . 151.08(12) ?
O1 C4 C5 C6 . . . . 171.92(11) ?
O2 C4 C5 C6 . . . . -9.45(18) ?
O1 C4 C5 C2 . . . . 4.8(2) ?
O2 C4 C5 C2 . . . . -176.59(11) ?
C3 C2 C5 C4 . . . . 27.20(16) ?
C1 C2 C5 C4 . . . . 147.35(12) ?
C3 C2 C5 C6 . . . . -140.35(11) ?
C1 C2 C5 C6 . . . . -20.21(14) ?
C4 C5 C6 C7 . . . . -60.90(15) ?
C2 C5 C6 C7 . . . . 106.74(12) ?
C4 C5 C6 P1 . . . . -175.15(10) ?
C2 C5 C6 P1 . . . . -7.51(12) ?
C1 P1 C6 C5 . . . . 26.75(8) ?
C31 P1 C6 C5 . . . . 149.82(8) ?
C11 P1 C6 C5 . . . . -87.07(9) ?
C1 P1 C6 C7 . . . . -90.61(8) ?
C31 P1 C6 C7 . . . . 32.46(9) ?
C11 P1 C6 C7 . . . . 155.57(8) ?
C8 O4 C7 O3 . . . . -3.76(17) ?
C8 O4 C7 C6 . . . . 175.98(10) ?
C5 C6 C7 O3 . . . . -39.60(16) ?
P1 C6 C7 O3 . . . . 71.91(13) ?
C5 C6 C7 O4 . . . . 140.65(10) ?
P1 C6 C7 O4 . . . . -107.83(9) ?
C1 P1 C11 C12 . . . . 84.03(10) ?
C31 P1 C11 C12 . . . . -51.45(11) ?
C6 P1 C11 C12 . . . . -171.54(9) ?
C1 P1 C11 C16 . . . . -102.73(11) ?
C31 P1 C11 C16 . . . . 121.79(11) ?
C6 P1 C11 C16 . . . . 1.70(13) ?
C16 C11 C12 C13 . . . . -7.11(17) ?
P1 C11 C12 C13 . . . . 166.53(9) ?
C16 C11 C12 C17 . . . . 172.31(12) ?
P1 C11 C12 C17 . . . . -14.05(16) ?
C11 C12 C13 C14 . . . . -1.25(19) ?
C17 C12 C13 C14 . . . . 179.28(12) ?
C12 C13 C14 C15 . . . . 7.53(19) ?
C12 C13 C14 C20 . . . . -169.51(12) ?
C13 C14 C15 C16 . . . . -5.70(19) ?
C20 C14 C15 C16 . . . . 171.44(12) ?
C14 C15 C16 C11 . . . . -2.39(19) ?
C14 C15 C16 C23 . . . . 175.88(12) ?
C12 C11 C16 C15 . . . . 8.80(17) ?
P1 C11 C16 C15 . . . . -164.19(10) ?
C12 C11 C16 C23 . . . . -169.30(11) ?
P1 C11 C16 C23 . . . . 17.72(18) ?
C13 C12 C17 C18 . . . . -60.29(15) ?
C11 C12 C17 C18 . . . . 120.28(13) ?
C13 C12 C17 C19 . . . . 64.08(15) ?
C11 C12 C17 C19 . . . . -115.35(13) ?
C13 C14 C20 C22 . . . . -13.98(18) ?
C15 C14 C20 C22 . . . . 169.05(12) ?
C13 C14 C20 C21 . . . . 109.55(14) ?
C15 C14 C20 C21 . . . . -67.42(16) ?
C15 C16 C23 C24 . . . . 68.52(15) ?
C11 C16 C23 C24 . . . . -113.37(14) ?
C15 C16 C23 C25 . . . . -54.77(15) ?
C11 C16 C23 C25 . . . . 123.35(13) ?
C1 P1 C31 C32 . . . . -2.37(12) ?
C11 P1 C31 C32 . . . . 127.37(10) ?
C6 P1 C31 C32 . . . . -105.74(10) ?
C1 P1 C31 C36 . . . . 168.54(8) ?
C11 P1 C31 C36 . . . . -61.72(10) ?
C6 P1 C31 C36 . . . . 65.17(10) ?
C36 C31 C32 C33 . . . . -4.39(17) ?
P1 C31 C32 C33 . . . . 166.23(9) ?
C36 C31 C32 C37 . . . . 173.91(11) ?
P1 C31 C32 C37 . . . . -15.47(17) ?
C31 C32 C33 C34 . . . . 2.47(18) ?
C37 C32 C33 C34 . . . . -176.00(11) ?
C32 C33 C34 C35 . . . . 1.46(19) ?
C32 C33 C34 C40 . . . . -177.61(11) ?
C33 C34 C35 C36 . . . . -3.57(18) ?
C40 C34 C35 C36 . . . . 175.45(12) ?
C34 C35 C36 C31 . . . . 1.64(18) ?
C34 C35 C36 C43 . . . . 179.66(11) ?
C32 C31 C36 C35 . . . . 2.46(17) ?
P1 C31 C36 C35 . . . . -168.83(9) ?
C32 C31 C36 C43 . . . . -175.41(11) ?
P1 C31 C36 C43 . . . . 13.31(15) ?
C33 C32 C37 C39 . . . . -69.56(14) ?
C31 C32 C37 C39 . . . . 112.11(13) ?
C33 C32 C37 C38 . . . . 53.70(15) ?
C31 C32 C37 C38 . . . . -124.63(13) ?
C35 C34 C40 C41 . . . . 22.62(18) ?
C33 C34 C40 C41 . . . . -158.37(12) ?
C35 C34 C40 C42 . . . . -102.06(14) ?
C33 C34 C40 C42 . . . . 76.95(15) ?
C35 C36 C43 C44 . . . . -75.23(14) ?
C31 C36 C43 C44 . . . . 102.68(13) ?
C35 C36 C43 C45 . . . . 48.21(15) ?
C31 C36 C43 C45 . . . . -133.89(12) ?
O1 B1 C51 C52 . . . . -20.22(17) ?
C3 B1 C51 C52 . . . . 100.77(14) ?
C61 B1 C51 C52 . . . . -132.23(13) ?
O1 B1 C51 C56 . . . . 164.90(11) ?
C3 B1 C51 C56 . . . . -74.11(14) ?
C61 B1 C51 C56 . . . . 52.89(15) ?
C56 C51 C52 F52 . . . . -179.88(11) ?
B1 C51 C52 F52 . . . . 4.9(2) ?
C56 C51 C52 C53 . . . . 1.31(19) ?
B1 C51 C52 C53 . . . . -173.87(13) ?
F52 C52 C53 F53 . . . . -0.9(2) ?
C51 C52 C53 F53 . . . . 177.97(13) ?
F52 C52 C53 C54 . . . . -179.89(12) ?
C51 C52 C53 C54 . . . . -1.0(2) ?
F53 C53 C54 F54 . . . . 0.0(2) ?
C52 C53 C54 F54 . . . . 178.98(13) ?
F53 C53 C54 C55 . . . . -179.77(13) ?
C52 C53 C54 C55 . . . . -0.8(2) ?
F54 C54 C55 F55 . . . . 1.5(2) ?
C53 C54 C55 F55 . . . . -178.79(13) ?
F54 C54 C55 C56 . . . . -177.63(12) ?
C53 C54 C55 C56 . . . . 2.1(2) ?
F55 C55 C56 F56 . . . . -1.58(18) ?
C54 C55 C56 F56 . . . . 177.51(12) ?
F55 C55 C56 C51 . . . . 179.06(12) ?
C54 C55 C56 C51 . . . . -1.8(2) ?
C52 C51 C56 F56 . . . . -179.20(11) ?
B1 C51 C56 F56 . . . . -3.71(17) ?
C52 C51 C56 C55 . . . . 0.14(19) ?
B1 C51 C56 C55 . . . . 175.64(12) ?
O1 B1 C61 C62 . . . . 130.24(12) ?
C3 B1 C61 C62 . . . . 11.26(17) ?
C51 B1 C61 C62 . . . . -112.20(13) ?
O1 B1 C61 C66 . . . . -45.40(14) ?
C3 B1 C61 C66 . . . . -164.38(11) ?
C51 B1 C61 C66 . . . . 72.17(14) ?
C66 C61 C62 F62 . . . . -177.35(11) ?
B1 C61 C62 F62 . . . . 6.78(19) ?
C66 C61 C62 C63 . . . . 2.90(18) ?
B1 C61 C62 C63 . . . . -172.97(12) ?
F62 C62 C63 F63 . . . . -2.57(18) ?
C61 C62 C63 F63 . . . . 177.19(11) ?
F62 C62 C63 C64 . . . . 177.64(11) ?
C61 C62 C63 C64 . . . . -2.6(2) ?
F63 C63 C64 F64 . . . . 2.31(18) ?
C62 C63 C64 F64 . . . . -177.90(11) ?
F63 C63 C64 C65 . . . . -179.21(11) ?
C62 C63 C64 C65 . . . . 0.58(19) ?
F64 C64 C65 F65 . . . . 0.13(19) ?
C63 C64 C65 F65 . . . . -178.34(12) ?
F64 C64 C65 C66 . . . . 179.28(11) ?
C63 C64 C65 C66 . . . . 0.81(19) ?
F65 C65 C66 F66 . . . . 0.41(18) ?
C64 C65 C66 F66 . . . . -178.73(11) ?
F65 C65 C66 C61 . . . . 178.81(11) ?
C64 C65 C66 C61 . . . . -0.3(2) ?
C62 C61 C66 F66 . . . . 176.88(11) ?
B1 C61 C66 F66 . . . . -6.96(17) ?
C62 C61 C66 C65 . . . . -1.45(18) ?
B1 C61 C66 C65 . . . . 174.71(12) ?


####################################################################### 
# 
# 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_erk8623
_database_code_depnum_ccdc_archive 'CCDC 1844630'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch-Chemisches Institut, WWU University of M?nster
Germany
;
_audit_update_record             
;
2018-05-22 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H60 B F10 O4 P'
_chemical_formula_weight         980.78

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6159(2)
_cell_length_b                   14.1771(2)
_cell_length_c                   16.6822(4)
_cell_angle_alpha                108.8480(10)
_cell_angle_beta                 105.7530(10)
_cell_angle_gamma                101.7290(10)
_cell_volume                     2779.38(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6969
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9843
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25411
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9536
_reflns_number_gt                6984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 454 81 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
A badly disordered pentane molecule was found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18.) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecule. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0542P)²+4.3632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9536
_refine_ls_number_parameters     679
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1623
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.77935(7) 0.97542(6) 0.23575(6) 0.0279(2) Uani 1 1 d . . .
B1 B 0.7834(3) 0.6698(3) 0.0037(3) 0.0326(8) Uani 1 1 d . . .
O1 O 0.87950(17) 0.75625(16) 0.00693(15) 0.0312(5) Uani 1 1 d . . .
O2 O 0.99672(18) 0.91327(17) 0.05775(15) 0.0340(5) Uani 1 1 d . . .
O3 O 0.77808(19) 0.91535(18) -0.01357(15) 0.0359(5) Uani 1 1 d . . .
O4 O 0.6813(2) 1.0027(2) 0.05467(16) 0.0428(6) Uani 1 1 d . . .
C1 C 0.8128(3) 0.8608(3) 0.2543(2) 0.0331(7) Uani 1 1 d . . .
H1A H 0.8715 0.8850 0.3139 0.040 Uiso 1 1 calc R . .
H1B H 0.7490 0.8118 0.2535 0.040 Uiso 1 1 calc R . .
C2 C 0.8487(3) 0.8053(3) 0.1762(2) 0.0320(7) Uani 1 1 d . . .
C3 C 0.7551(3) 0.7206(2) 0.0929(2) 0.0318(7) Uani 1 1 d . . .
H3A H 0.6976 0.7515 0.0765 0.038 Uiso 1 1 calc R . .
H3B H 0.7257 0.6633 0.1099 0.038 Uiso 1 1 calc R . .
C4 C 0.9183(3) 0.8507(3) 0.0635(2) 0.0303(7) Uani 1 1 d . . .
C5 C 0.8938(3) 0.8943(2) 0.1478(2) 0.0295(7) Uani 1 1 d . . .
H5 H 0.9627 0.9436 0.1980 0.035 Uiso 1 1 calc R . .
C6 C 0.8130(2) 0.9543(2) 0.1405(2) 0.0289(7) Uani 1 1 d . . .
C7 C 0.7590(3) 0.9550(2) 0.0560(2) 0.0302(7) Uani 1 1 d . . .
C8 C 0.6243(4) 0.9986(4) -0.0336(3) 0.0623(12) Uani 1 1 d . . .
H8A H 0.6742 1.0389 -0.0524 0.093 Uiso 1 1 calc R . .
H8B H 0.5661 1.0288 -0.0305 0.093 Uiso 1 1 calc R . .
H8C H 0.5938 0.9252 -0.0779 0.093 Uiso 1 1 calc R . .
C9 C 1.0247(3) 0.8757(3) -0.0226(3) 0.0412(9) Uani 1 1 d . . .
H9A H 1.0403 0.8098 -0.0287 0.062 Uiso 1 1 calc R . .
H9B H 1.0883 0.9286 -0.0164 0.062 Uiso 1 1 calc R . .
H9C H 0.9642 0.8636 -0.0767 0.062 Uiso 1 1 calc R . .
C10 C 0.9373(3) 0.7617(3) 0.2118(2) 0.0380(8) Uani 1 1 d . . .
H10A H 0.9080 0.7066 0.2302 0.057 Uiso 1 1 calc R . .
H10B H 0.9964 0.8186 0.2642 0.057 Uiso 1 1 calc R . .
H10C H 0.9643 0.7321 0.1637 0.057 Uiso 1 1 calc R . .
C11 C 0.8715(3) 1.0847(2) 0.3451(2) 0.0301(7) Uani 1 1 d . . .
C12 C 0.8506(3) 1.0849(3) 0.4238(2) 0.0325(7) Uani 1 1 d . . .
C13 C 0.9104(3) 1.1698(3) 0.5062(2) 0.0397(8) Uani 1 1 d . A .
H13 H 0.8944 1.1703 0.5584 0.048 Uiso 1 1 calc R . .
C15 C 1.0163(3) 1.2487(3) 0.4397(2) 0.0385(8) Uani 1 1 d . A .
H15 H 1.0749 1.3035 0.4459 0.046 Uiso 1 1 calc R . .
C16 C 0.9588(3) 1.1671(2) 0.3539(2) 0.0312(7) Uani 1 1 d . . .
C17 C 0.7662(3) 0.9977(3) 0.4265(2) 0.0385(8) Uani 1 1 d . . .
H17 H 0.7295 0.9422 0.3632 0.046 Uiso 1 1 calc R . .
C18 C 0.6793(3) 1.0362(3) 0.4567(3) 0.0504(10) Uani 1 1 d . . .
H18A H 0.7127 1.0905 0.5189 0.076 Uiso 1 1 calc R . .
H18B H 0.6257 0.9770 0.4549 0.076 Uiso 1 1 calc R . .
H18C H 0.6441 1.0657 0.4157 0.076 Uiso 1 1 calc R . .
C19 C 0.8204(3) 0.9472(3) 0.4867(3) 0.0491(10) Uani 1 1 d . . .
H19A H 0.8768 0.9253 0.4672 0.074 Uiso 1 1 calc R . .
H19B H 0.7666 0.8856 0.4814 0.074 Uiso 1 1 calc R . .
H19C H 0.8524 0.9982 0.5502 0.074 Uiso 1 1 calc R . .
C14 C 0.9920(3) 1.2537(3) 0.5161(2) 0.0414(9) Uani 1 1 d D . .
C20 C 1.0390(11) 1.3487(9) 0.6079(8) 0.048(3) Uani 0.59(4) 1 d PDU A 1
H20 H 1.0164 1.3274 0.6535 0.058 Uiso 0.59(4) 1 calc PR A 1
C21 C 1.1606(10) 1.3828(15) 0.6392(11) 0.085(4) Uani 0.59(4) 1 d PDU A 1
H21A H 1.1851 1.3221 0.6376 0.128 Uiso 0.59(4) 1 calc PR A 1
H21B H 1.1916 1.4370 0.7014 0.128 Uiso 0.59(4) 1 calc PR A 1
H21C H 1.1837 1.4114 0.5987 0.128 Uiso 0.59(4) 1 calc PR A 1
C22 C 1.0013(16) 1.4405(9) 0.6021(9) 0.075(4) Uani 0.59(4) 1 d PDU A 1
H22A H 1.0310 1.4678 0.5637 0.112 Uiso 0.59(4) 1 calc PR A 1
H22B H 1.0260 1.4961 0.6632 0.112 Uiso 0.59(4) 1 calc PR A 1
H22C H 0.9224 1.4170 0.5756 0.112 Uiso 0.59(4) 1 calc PR A 1
C20A C 1.0624(16) 1.3487(10) 0.6035(11) 0.040(4) Uani 0.41(4) 1 d PDU A 2
H20A H 1.0313 1.3396 0.6493 0.048 Uiso 0.41(4) 1 calc PR A 2
C21A C 1.1752(12) 1.3530(16) 0.6416(12) 0.052(4) Uani 0.41(4) 1 d PDU A 2
H21D H 1.1772 1.2848 0.6429 0.078 Uiso 0.41(4) 1 calc PR A 2
H21E H 1.2094 1.4077 0.7035 0.078 Uiso 0.41(4) 1 calc PR A 2
H21F H 1.2140 1.3695 0.6037 0.078 Uiso 0.41(4) 1 calc PR A 2
C22A C 1.046(2) 1.4486(11) 0.5975(10) 0.059(5) Uani 0.41(4) 1 d PDU A 2
H22D H 1.0843 1.4692 0.5606 0.089 Uiso 0.41(4) 1 calc PR A 2
H22E H 1.0747 1.5046 0.6588 0.089 Uiso 0.41(4) 1 calc PR A 2
H22F H 0.9692 1.4370 0.5694 0.089 Uiso 0.41(4) 1 calc PR A 2
C23 C 0.9988(3) 1.1731(3) 0.2779(2) 0.0375(8) Uani 1 1 d . . .
H23 H 0.9488 1.1129 0.2200 0.045 Uiso 1 1 calc R . .
C24 C 1.0004(3) 1.2755(3) 0.2644(3) 0.0465(9) Uani 1 1 d . . .
H24A H 0.9271 1.2794 0.2467 0.070 Uiso 1 1 calc R . .
H24B H 1.0287 1.2765 0.2164 0.070 Uiso 1 1 calc R . .
H24C H 1.0465 1.3358 0.3213 0.070 Uiso 1 1 calc R . .
C25 C 1.1113(3) 1.1614(3) 0.2980(3) 0.0500(10) Uani 1 1 d . . .
H25A H 1.1626 1.2224 0.3522 0.075 Uiso 1 1 calc R . .
H25B H 1.1333 1.1572 0.2460 0.075 Uiso 1 1 calc R . .
H25C H 1.1099 1.0972 0.3086 0.075 Uiso 1 1 calc R . .
C31 C 0.6449(3) 0.9892(2) 0.2255(2) 0.0297(7) Uani 1 1 d . . .
C32 C 0.5552(3) 0.9050(3) 0.2050(2) 0.0332(7) Uani 1 1 d . . .
C33 C 0.4632(3) 0.9243(3) 0.2182(2) 0.0355(8) Uani 1 1 d . . .
H33 H 0.4035 0.8666 0.2058 0.043 Uiso 1 1 calc R . .
C34 C 0.4562(3) 1.0245(3) 0.2487(2) 0.0361(8) Uani 1 1 d . B .
C35 C 0.5415(3) 1.1057(3) 0.2601(2) 0.0346(8) Uani 1 1 d . . .
H35 H 0.5353 1.1743 0.2769 0.042 Uiso 1 1 calc R . .
C36 C 0.6363(3) 1.0929(2) 0.2483(2) 0.0298(7) Uani 1 1 d . . .
C37 C 0.5460(3) 0.7893(3) 0.1607(3) 0.0457(9) Uani 1 1 d . . .
H37 H 0.6182 0.7874 0.1583 0.055 Uiso 1 1 calc R . .
C38 C 0.5200(4) 0.7276(4) 0.2159(4) 0.0779(16) Uani 1 1 d . . .
H38A H 0.5718 0.7636 0.2786 0.117 Uiso 1 1 calc R . .
H38B H 0.5242 0.6568 0.1890 0.117 Uiso 1 1 calc R . .
H38C H 0.4471 0.7227 0.2157 0.117 Uiso 1 1 calc R . .
C39 C 0.4663(4) 0.7399(4) 0.0626(3) 0.0737(15) Uani 1 1 d . . .
H39A H 0.3949 0.7431 0.0620 0.111 Uiso 1 1 calc R . .
H39B H 0.4626 0.6664 0.0344 0.111 Uiso 1 1 calc R . .
H39C H 0.4903 0.7786 0.0285 0.111 Uiso 1 1 calc R . .
C40 C 0.3587(3) 1.0468(3) 0.2701(3) 0.0466(9) Uani 1 1 d DU . .
H40 H 0.3405 1.0975 0.2432 0.056 Uiso 0.782(16) 1 calc PR B 1
H40A H 0.3685 1.1231 0.2852 0.056 Uiso 0.218(16) 1 calc PR B 2
C41 C 0.3887(6) 1.1022(8) 0.3708(4) 0.072(3) Uani 0.782(16) 1 d PDU B 1
H41A H 0.3286 1.1240 0.3831 0.108 Uiso 0.782(16) 1 calc PR B 1
H41B H 0.4524 1.1644 0.3949 0.108 Uiso 0.782(16) 1 calc PR B 1
H41C H 0.4047 1.0545 0.4002 0.108 Uiso 0.782(16) 1 calc PR B 1
C42 C 0.2584(5) 0.9505(5) 0.2266(7) 0.069(2) Uani 0.782(16) 1 d PDU B 1
H42A H 0.2688 0.9026 0.2569 0.103 Uiso 0.782(16) 1 calc PR B 1
H42B H 0.2457 0.9145 0.1620 0.103 Uiso 0.782(16) 1 calc PR B 1
H42C H 0.1962 0.9725 0.2329 0.103 Uiso 0.782(16) 1 calc PR B 1
C41A C 0.363(2) 1.027(3) 0.3572(16) 0.077(9) Uani 0.218(16) 1 d PDU B 2
H41D H 0.4378 1.0568 0.4005 0.116 Uiso 0.218(16) 1 calc PR B 2
H41E H 0.3370 0.9517 0.3413 0.116 Uiso 0.218(16) 1 calc PR B 2
H41F H 0.3180 1.0617 0.3848 0.116 Uiso 0.218(16) 1 calc PR B 2
C42A C 0.2533(16) 0.986(3) 0.1943(15) 0.075(8) Uani 0.218(16) 1 d PDU B 2
H42D H 0.2420 0.9103 0.1774 0.113 Uiso 0.218(16) 1 calc PR B 2
H42E H 0.2530 1.0026 0.1417 0.113 Uiso 0.218(16) 1 calc PR B 2
H42F H 0.1954 1.0038 0.2137 0.113 Uiso 0.218(16) 1 calc PR B 2
C43 C 0.7181(3) 1.1876(2) 0.2550(2) 0.0332(7) Uani 1 1 d . . .
H43 H 0.7801 1.1657 0.2436 0.040 Uiso 1 1 calc R . .
C44 C 0.7614(3) 1.2773(3) 0.3499(3) 0.0436(9) Uani 1 1 d . . .
H44A H 0.7025 1.3022 0.3616 0.065 Uiso 1 1 calc R . .
H44B H 0.8175 1.3354 0.3529 0.065 Uiso 1 1 calc R . .
H44C H 0.7918 1.2516 0.3958 0.065 Uiso 1 1 calc R . .
C45 C 0.6699(3) 1.2265(3) 0.1821(3) 0.0436(9) Uani 1 1 d . . .
H45A H 0.6463 1.1699 0.1217 0.065 Uiso 1 1 calc R . .
H45B H 0.7246 1.2871 0.1869 0.065 Uiso 1 1 calc R . .
H45C H 0.6081 1.2474 0.1913 0.065 Uiso 1 1 calc R . .
C51 C 0.8230(3) 0.5654(3) -0.0127(2) 0.0338(7) Uani 1 1 d . . .
F52 F 0.7785(2) 0.52170(17) 0.10285(16) 0.0550(6) Uani 1 1 d . . .
C52 C 0.8133(3) 0.4989(3) 0.0326(3) 0.0395(8) Uani 1 1 d . . .
F53 F 0.8290(2) 0.34678(18) 0.05824(18) 0.0625(7) Uani 1 1 d . . .
C53 C 0.8388(3) 0.4064(3) 0.0106(3) 0.0422(9) Uani 1 1 d . . .
F54 F 0.9000(2) 0.28583(17) -0.08102(18) 0.0615(7) Uani 1 1 d . . .
C54 C 0.8755(3) 0.3763(3) -0.0592(3) 0.0427(9) Uani 1 1 d . . .
F55 F 0.9230(2) 0.40942(19) -0.17529(17) 0.0637(7) Uani 1 1 d . . .
C55 C 0.8866(3) 0.4382(3) -0.1062(2) 0.0402(8) Uani 1 1 d . . .
F56 F 0.87246(19) 0.58605(16) -0.13301(14) 0.0482(5) Uani 1 1 d . . .
C56 C 0.8606(3) 0.5298(3) -0.0827(2) 0.0361(8) Uani 1 1 d . . .
C61 C 0.6819(3) 0.6438(2) -0.0896(2) 0.0341(8) Uani 1 1 d . . .
F62 F 0.57296(17) 0.54108(16) -0.03935(15) 0.0471(5) Uani 1 1 d . . .
C62 C 0.5817(3) 0.5810(3) -0.1014(2) 0.0377(8) Uani 1 1 d . . .
F63 F 0.39455(18) 0.49593(19) -0.17926(18) 0.0649(7) Uani 1 1 d . . .
C63 C 0.4884(3) 0.5559(3) -0.1734(3) 0.0462(10) Uani 1 1 d . . .
F64 F 0.4027(2) 0.5662(2) -0.31201(18) 0.0726(8) Uani 1 1 d . . .
C64 C 0.4930(3) 0.5919(3) -0.2400(3) 0.0499(10) Uani 1 1 d . . .
F65 F 0.5942(2) 0.68710(19) -0.29823(16) 0.0641(7) Uani 1 1 d . . .
C65 C 0.5889(3) 0.6517(3) -0.2328(3) 0.0461(9) Uani 1 1 d . . .
F66 F 0.77278(17) 0.73434(16) -0.16015(14) 0.0456(5) Uani 1 1 d . . .
C66 C 0.6816(3) 0.6770(3) -0.1592(2) 0.0375(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C6 1.723(3) . ?
P1 C31 1.849(3) . ?
P1 C11 1.855(3) . ?
P1 C1 1.870(3) . ?
B1 O1 1.576(4) . ?
B1 C3 1.616(5) . ?
B1 C51 1.643(5) . ?
B1 C61 1.650(5) . ?
O1 C4 1.260(4) . ?
O2 C4 1.289(4) . ?
O2 C9 1.457(4) . ?
O3 C7 1.238(4) . ?
O4 C7 1.366(4) . ?
O4 C8 1.442(4) . ?
C1 C2 1.548(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.528(5) . ?
C2 C10 1.529(4) . ?
C2 C5 1.557(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.499(4) . ?
C5 C6 1.524(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.405(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.416(5) . ?
C11 C16 1.425(5) . ?
C12 C13 1.389(5) . ?
C12 C17 1.529(5) . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C15 C14 1.386(5) . ?
C15 C16 1.397(5) . ?
C15 H15 0.9500 . ?
C16 C23 1.529(5) . ?
C17 C19 1.532(5) . ?
C17 C18 1.536(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 C20A 1.518(12) . ?
C14 C20 1.534(10) . ?
C20 C21 1.513(12) . ?
C20 C22 1.514(11) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20A C21A 1.474(13) . ?
C20A C22A 1.507(12) . ?
C20A H20A 1.0000 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C25 1.532(5) . ?
C23 C24 1.535(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.397(5) . ?
C31 C36 1.432(4) . ?
C32 C33 1.393(5) . ?
C32 C37 1.528(5) . ?
C33 C34 1.379(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(5) . ?
C34 C40 1.531(5) . ?
C35 C36 1.396(4) . ?
C35 H35 0.9500 . ?
C36 C43 1.512(5) . ?
C37 C38 1.519(6) . ?
C37 C39 1.527(6) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42A 1.487(14) . ?
C40 C41 1.500(7) . ?
C40 C42 1.523(7) . ?
C40 C41A 1.551(14) . ?
C40 H40 1.0000 . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 C44 1.536(5) . ?
C43 C45 1.537(5) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C56 1.391(5) . ?
C51 C52 1.393(5) . ?
F52 C52 1.349(4) . ?
C52 C53 1.384(5) . ?
F53 C53 1.345(4) . ?
C53 C54 1.368(5) . ?
F54 C54 1.351(4) . ?
C54 C55 1.366(5) . ?
F55 C55 1.351(4) . ?
C55 C56 1.378(5) . ?
F56 C56 1.348(4) . ?
C61 C66 1.385(5) . ?
C61 C62 1.392(5) . ?
F62 C62 1.351(4) . ?
C62 C63 1.377(5) . ?
F63 C63 1.342(4) . ?
C63 C64 1.375(6) . ?
F64 C64 1.349(4) . ?
C64 C65 1.355(6) . ?
F65 C65 1.352(4) . ?
C65 C66 1.386(5) . ?
F66 C66 1.346(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 P1 C31 116.91(15) . . ?
C6 P1 C11 119.36(16) . . ?
C31 P1 C11 104.25(14) . . ?
C6 P1 C1 94.71(15) . . ?
C31 P1 C1 120.66(16) . . ?
C11 P1 C1 100.61(14) . . ?
O1 B1 C3 107.4(3) . . ?
O1 B1 C51 104.3(3) . . ?
C3 B1 C51 120.5(3) . . ?
O1 B1 C61 105.7(3) . . ?
C3 B1 C61 110.7(3) . . ?
C51 B1 C61 107.2(3) . . ?
C4 O1 B1 125.6(3) . . ?
C4 O2 C9 117.8(3) . . ?
C7 O4 C8 114.1(3) . . ?
C2 C1 P1 107.0(2) . . ?
C2 C1 H1A 110.3 . . ?
P1 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
P1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C3 C2 C10 112.0(3) . . ?
C3 C2 C1 113.0(3) . . ?
C10 C2 C1 109.6(3) . . ?
C3 C2 C5 107.4(3) . . ?
C10 C2 C5 110.5(3) . . ?
C1 C2 C5 104.1(2) . . ?
C2 C3 B1 115.9(3) . . ?
C2 C3 H3A 108.3 . . ?
B1 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
B1 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
O1 C4 O2 119.0(3) . . ?
O1 C4 C5 125.3(3) . . ?
O2 C4 C5 115.0(3) . . ?
C4 C5 C6 115.0(3) . . ?
C4 C5 C2 111.0(3) . . ?
C6 C5 C2 106.9(3) . . ?
C4 C5 H5 107.9 . . ?
C6 C5 H5 107.9 . . ?
C2 C5 H5 107.9 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 P1 130.7(2) . . ?
C5 C6 P1 106.5(2) . . ?
O3 C7 O4 120.8(3) . . ?
O3 C7 C6 123.9(3) . . ?
O4 C7 C6 115.2(3) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.1(3) . . ?
C12 C11 P1 116.3(2) . . ?
C16 C11 P1 124.5(2) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 C17 115.8(3) . . ?
C11 C12 C17 125.2(3) . . ?
C14 C13 C12 123.1(3) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C14 C15 C16 123.3(3) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C11 118.2(3) . . ?
C15 C16 C23 116.1(3) . . ?
C11 C16 C23 125.7(3) . . ?
C12 C17 C19 110.4(3) . . ?
C12 C17 C18 112.7(3) . . ?
C19 C17 C18 111.1(3) . . ?
C12 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
C18 C17 H17 107.5 . . ?
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 . . ?
C13 C14 C15 117.1(3) . . ?
C13 C14 C20A 126.8(10) . . ?
C15 C14 C20A 116.1(10) . . ?
C13 C14 C20 116.7(7) . . ?
C15 C14 C20 125.8(7) . . ?
C20A C14 C20 13.1(11) . . ?
C21 C20 C22 109.0(10) . . ?
C21 C20 C14 108.7(10) . . ?
C22 C20 C14 112.2(9) . . ?
C21 C20 H20 109.0 . . ?
C22 C20 H20 109.0 . . ?
C14 C20 H20 109.0 . . ?
C21A C20A C22A 115.7(13) . . ?
C21A C20A C14 115.7(11) . . ?
C22A C20A C14 111.2(11) . . ?
C21A C20A H20A 104.2 . . ?
C22A C20A H20A 104.2 . . ?
C14 C20A H20A 104.2 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C16 C23 C25 109.6(3) . . ?
C16 C23 C24 112.6(3) . . ?
C25 C23 C24 110.1(3) . . ?
C16 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 C36 119.4(3) . . ?
C32 C31 P1 122.7(2) . . ?
C36 C31 P1 117.6(2) . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 C37 115.8(3) . . ?
C31 C32 C37 124.3(3) . . ?
C34 C33 C32 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 117.4(3) . . ?
C33 C34 C40 122.1(3) . . ?
C35 C34 C40 120.5(3) . . ?
C34 C35 C36 123.9(3) . . ?
C34 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C35 C36 C31 116.9(3) . . ?
C35 C36 C43 117.4(3) . . ?
C31 C36 C43 125.5(3) . . ?
C38 C37 C39 112.7(4) . . ?
C38 C37 C32 112.7(3) . . ?
C39 C37 C32 110.2(3) . . ?
C38 C37 H37 107.0 . . ?
C39 C37 H37 107.0 . . ?
C32 C37 H37 107.0 . . ?
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 . . ?
C42A C40 C41 132.4(12) . . ?
C42A C40 C42 32.5(13) . . ?
C41 C40 C42 112.9(5) . . ?
C42A C40 C34 114.7(11) . . ?
C41 C40 C34 110.3(4) . . ?
C42 C40 C34 113.9(4) . . ?
C42A C40 C41A 112.3(15) . . ?
C41 C40 C41A 37.2(12) . . ?
C42 C40 C41A 82.6(13) . . ?
C34 C40 C41A 106.5(10) . . ?
C42A C40 H40 75.4 . . ?
C41 C40 H40 106.4 . . ?
C42 C40 H40 106.4 . . ?
C34 C40 H40 106.4 . . ?
C41A C40 H40 138.3 . . ?
C42A C40 H40A 107.7 . . ?
C41 C40 H40A 71.4 . . ?
C42 C40 H40A 132.1 . . ?
C34 C40 H40A 107.7 . . ?
C41A C40 H40A 107.7 . . ?
H40 C40 H40A 37.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
C40 C41A H41D 109.5 . . ?
C40 C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40 C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40 C42A H42D 109.5 . . ?
C40 C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40 C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C36 C43 C44 111.8(3) . . ?
C36 C43 C45 110.8(3) . . ?
C44 C43 C45 110.2(3) . . ?
C36 C43 H43 108.0 . . ?
C44 C43 H43 108.0 . . ?
C45 C43 H43 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C56 C51 C52 113.4(3) . . ?
C56 C51 B1 120.4(3) . . ?
C52 C51 B1 125.8(3) . . ?
F52 C52 C53 115.0(3) . . ?
F52 C52 C51 121.3(3) . . ?
C53 C52 C51 123.6(3) . . ?
F53 C53 C54 119.8(3) . . ?
F53 C53 C52 120.4(3) . . ?
C54 C53 C52 119.8(3) . . ?
F54 C54 C55 120.8(3) . . ?
F54 C54 C53 119.9(3) . . ?
C55 C54 C53 119.4(3) . . ?
F55 C55 C54 120.0(3) . . ?
F55 C55 C56 120.5(3) . . ?
C54 C55 C56 119.6(3) . . ?
F56 C56 C55 116.1(3) . . ?
F56 C56 C51 119.6(3) . . ?
C55 C56 C51 124.3(3) . . ?
C66 C61 C62 114.1(3) . . ?
C66 C61 B1 128.8(3) . . ?
C62 C61 B1 117.1(3) . . ?
F62 C62 C63 116.4(3) . . ?
F62 C62 C61 119.4(3) . . ?
C63 C62 C61 124.2(4) . . ?
F63 C63 C64 120.5(4) . . ?
F63 C63 C62 120.6(4) . . ?
C64 C63 C62 118.9(4) . . ?
F64 C64 C65 121.0(4) . . ?
F64 C64 C63 119.7(4) . . ?
C65 C64 C63 119.3(3) . . ?
F65 C65 C64 119.6(4) . . ?
F65 C65 C66 119.7(4) . . ?
C64 C65 C66 120.7(4) . . ?
F66 C66 C61 121.6(3) . . ?
F66 C66 C65 115.7(3) . . ?
C61 C66 C65 122.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 B1 O1 C4 -7.0(4) . . . . ?
C51 B1 O1 C4 -136.0(3) . . . . ?
C61 B1 O1 C4 111.2(3) . . . . ?
C6 P1 C1 C2 -1.7(2) . . . . ?
C31 P1 C1 C2 123.5(2) . . . . ?
C11 P1 C1 C2 -122.8(2) . . . . ?
P1 C1 C2 C3 -89.4(3) . . . . ?
P1 C1 C2 C10 145.0(2) . . . . ?
P1 C1 C2 C5 26.8(3) . . . . ?
C10 C2 C3 B1 -63.4(4) . . . . ?
C1 C2 C3 B1 172.2(3) . . . . ?
C5 C2 C3 B1 58.0(3) . . . . ?
O1 B1 C3 C2 -29.1(4) . . . . ?
C51 B1 C3 C2 90.0(4) . . . . ?
C61 B1 C3 C2 -144.0(3) . . . . ?
B1 O1 C4 O2 -179.5(3) . . . . ?
B1 O1 C4 C5 11.1(5) . . . . ?
C9 O2 C4 O1 9.6(4) . . . . ?
C9 O2 C4 C5 -179.9(3) . . . . ?
O1 C4 C5 C6 -101.1(4) . . . . ?
O2 C4 C5 C6 89.1(3) . . . . ?
O1 C4 C5 C2 20.5(4) . . . . ?
O2 C4 C5 C2 -149.3(3) . . . . ?
C3 C2 C5 C4 -52.1(3) . . . . ?
C10 C2 C5 C4 70.2(3) . . . . ?
C1 C2 C5 C4 -172.1(3) . . . . ?
C3 C2 C5 C6 74.1(3) . . . . ?
C10 C2 C5 C6 -163.5(3) . . . . ?
C1 C2 C5 C6 -45.9(3) . . . . ?
C4 C5 C6 C7 7.1(4) . . . . ?
C2 C5 C6 C7 -116.7(3) . . . . ?
C4 C5 C6 P1 169.2(2) . . . . ?
C2 C5 C6 P1 45.5(3) . . . . ?
C31 P1 C6 C7 6.6(4) . . . . ?
C11 P1 C6 C7 -120.4(3) . . . . ?
C1 P1 C6 C7 134.6(3) . . . . ?
C31 P1 C6 C5 -152.8(2) . . . . ?
C11 P1 C6 C5 80.2(2) . . . . ?
C1 P1 C6 C5 -24.8(2) . . . . ?
C8 O4 C7 O3 2.0(5) . . . . ?
C8 O4 C7 C6 -177.7(3) . . . . ?
C5 C6 C7 O3 -5.3(5) . . . . ?
P1 C6 C7 O3 -162.5(3) . . . . ?
C5 C6 C7 O4 174.3(3) . . . . ?
P1 C6 C7 O4 17.1(5) . . . . ?
C6 P1 C11 C12 -167.7(2) . . . . ?
C31 P1 C11 C12 59.6(3) . . . . ?
C1 P1 C11 C12 -66.1(3) . . . . ?
C6 P1 C11 C16 13.3(3) . . . . ?
C31 P1 C11 C16 -119.5(3) . . . . ?
C1 P1 C11 C16 114.9(3) . . . . ?
C16 C11 C12 C13 5.1(4) . . . . ?
P1 C11 C12 C13 -174.0(2) . . . . ?
C16 C11 C12 C17 -174.8(3) . . . . ?
P1 C11 C12 C17 6.1(4) . . . . ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C17 C12 C13 C14 178.1(3) . . . . ?
C14 C15 C16 C11 -0.5(5) . . . . ?
C14 C15 C16 C23 -178.5(3) . . . . ?
C12 C11 C16 C15 -4.0(4) . . . . ?
P1 C11 C16 C15 175.1(2) . . . . ?
C12 C11 C16 C23 173.8(3) . . . . ?
P1 C11 C16 C23 -7.1(4) . . . . ?
C13 C12 C17 C19 -63.2(4) . . . . ?
C11 C12 C17 C19 116.8(4) . . . . ?
C13 C12 C17 C18 61.8(4) . . . . ?
C11 C12 C17 C18 -118.3(4) . . . . ?
C12 C13 C14 C15 -2.5(5) . . . . ?
C12 C13 C14 C20A -179.0(9) . . . . ?
C12 C13 C14 C20 171.2(6) . . . . ?
C16 C15 C14 C13 3.7(5) . . . . ?
C16 C15 C14 C20A -179.4(8) . . . . ?
C16 C15 C14 C20 -169.3(7) . . . . ?
C13 C14 C20 C21 134.1(13) . . . . ?
C15 C14 C20 C21 -52.9(15) . . . . ?
C20A C14 C20 C21 -9(5) . . . . ?
C13 C14 C20 C22 -105.3(11) . . . . ?
C15 C14 C20 C22 67.8(11) . . . . ?
C20A C14 C20 C22 112(6) . . . . ?
C13 C14 C20A C21A 108.3(18) . . . . ?
C15 C14 C20A C21A -68.2(17) . . . . ?
C20 C14 C20A C21A 151(7) . . . . ?
C13 C14 C20A C22A -117.1(13) . . . . ?
C15 C14 C20A C22A 66.4(14) . . . . ?
C20 C14 C20A C22A -74(5) . . . . ?
C15 C16 C23 C25 65.4(4) . . . . ?
C11 C16 C23 C25 -112.4(4) . . . . ?
C15 C16 C23 C24 -57.6(4) . . . . ?
C11 C16 C23 C24 124.6(3) . . . . ?
C6 P1 C31 C32 95.2(3) . . . . ?
C11 P1 C31 C32 -130.6(3) . . . . ?
C1 P1 C31 C32 -18.8(3) . . . . ?
C6 P1 C31 C36 -90.9(3) . . . . ?
C11 P1 C31 C36 43.3(3) . . . . ?
C1 P1 C31 C36 155.1(2) . . . . ?
C36 C31 C32 C33 -8.1(5) . . . . ?
P1 C31 C32 C33 165.6(3) . . . . ?
C36 C31 C32 C37 166.5(3) . . . . ?
P1 C31 C32 C37 -19.8(5) . . . . ?
C31 C32 C33 C34 1.9(5) . . . . ?
C37 C32 C33 C34 -173.2(3) . . . . ?
C32 C33 C34 C35 4.4(5) . . . . ?
C32 C33 C34 C40 -175.2(3) . . . . ?
C33 C34 C35 C36 -4.4(5) . . . . ?
C40 C34 C35 C36 175.2(3) . . . . ?
C34 C35 C36 C31 -1.7(5) . . . . ?
C34 C35 C36 C43 174.6(3) . . . . ?
C32 C31 C36 C35 8.0(5) . . . . ?
P1 C31 C36 C35 -166.1(2) . . . . ?
C32 C31 C36 C43 -168.0(3) . . . . ?
P1 C31 C36 C43 17.9(4) . . . . ?
C33 C32 C37 C38 -60.1(5) . . . . ?
C31 C32 C37 C38 125.1(4) . . . . ?
C33 C32 C37 C39 66.6(4) . . . . ?
C31 C32 C37 C39 -108.2(4) . . . . ?
C33 C34 C40 C42A -54.9(18) . . . . ?
C35 C34 C40 C42A 125.5(18) . . . . ?
C33 C34 C40 C41 109.0(6) . . . . ?
C35 C34 C40 C41 -70.5(6) . . . . ?
C33 C34 C40 C42 -19.2(7) . . . . ?
C35 C34 C40 C42 161.3(6) . . . . ?
C33 C34 C40 C41A 70.0(16) . . . . ?
C35 C34 C40 C41A -109.6(16) . . . . ?
C35 C36 C43 C44 62.7(4) . . . . ?
C31 C36 C43 C44 -121.3(3) . . . . ?
C35 C36 C43 C45 -60.6(4) . . . . ?
C31 C36 C43 C45 115.4(3) . . . . ?
O1 B1 C51 C56 -51.1(4) . . . . ?
C3 B1 C51 C56 -171.6(3) . . . . ?
C61 B1 C51 C56 60.8(4) . . . . ?
O1 B1 C51 C52 135.7(3) . . . . ?
C3 B1 C51 C52 15.2(5) . . . . ?
C61 B1 C51 C52 -112.4(4) . . . . ?
C56 C51 C52 F52 179.6(3) . . . . ?
B1 C51 C52 F52 -6.8(6) . . . . ?
C56 C51 C52 C53 0.2(5) . . . . ?
B1 C51 C52 C53 173.8(3) . . . . ?
F52 C52 C53 F53 -0.5(5) . . . . ?
C51 C52 C53 F53 179.0(3) . . . . ?
F52 C52 C53 C54 -179.6(3) . . . . ?
C51 C52 C53 C54 -0.2(6) . . . . ?
F53 C53 C54 F54 1.1(5) . . . . ?
C52 C53 C54 F54 -179.7(3) . . . . ?
F53 C53 C54 C55 -179.0(3) . . . . ?
C52 C53 C54 C55 0.1(6) . . . . ?
F54 C54 C55 F55 -0.3(6) . . . . ?
C53 C54 C55 F55 179.9(3) . . . . ?
F54 C54 C55 C56 179.7(3) . . . . ?
C53 C54 C55 C56 -0.1(6) . . . . ?
F55 C55 C56 F56 0.8(5) . . . . ?
C54 C55 C56 F56 -179.2(3) . . . . ?
F55 C55 C56 C51 -179.8(3) . . . . ?
C54 C55 C56 C51 0.1(6) . . . . ?
C52 C51 C56 F56 179.1(3) . . . . ?
B1 C51 C56 F56 5.1(5) . . . . ?
C52 C51 C56 C55 -0.2(5) . . . . ?
B1 C51 C56 C55 -174.2(3) . . . . ?
O1 B1 C61 C66 8.7(4) . . . . ?
C3 B1 C61 C66 124.6(4) . . . . ?
C51 B1 C61 C66 -102.2(4) . . . . ?
O1 B1 C61 C62 -170.6(3) . . . . ?
C3 B1 C61 C62 -54.6(4) . . . . ?
C51 B1 C61 C62 78.6(4) . . . . ?
C66 C61 C62 F62 177.8(3) . . . . ?
B1 C61 C62 F62 -2.8(4) . . . . ?
C66 C61 C62 C63 -2.3(5) . . . . ?
B1 C61 C62 C63 177.1(3) . . . . ?
F62 C62 C63 F63 0.8(5) . . . . ?
C61 C62 C63 F63 -179.1(3) . . . . ?
F62 C62 C63 C64 -178.2(3) . . . . ?
C61 C62 C63 C64 1.9(5) . . . . ?
F63 C63 C64 F64 -0.4(5) . . . . ?
C62 C63 C64 F64 178.6(3) . . . . ?
F63 C63 C64 C65 -179.5(3) . . . . ?
C62 C63 C64 C65 -0.5(6) . . . . ?
F64 C64 C65 F65 0.7(5) . . . . ?
C63 C64 C65 F65 179.8(3) . . . . ?
F64 C64 C65 C66 -179.3(3) . . . . ?
C63 C64 C65 C66 -0.2(6) . . . . ?
C62 C61 C66 F66 -177.0(3) . . . . ?
B1 C61 C66 F66 3.8(5) . . . . ?
C62 C61 C66 C65 1.4(5) . . . . ?
B1 C61 C66 C65 -177.8(3) . . . . ?
F65 C65 C66 F66 -1.7(5) . . . . ?
C64 C65 C66 F66 178.3(3) . . . . ?
F65 C65 C66 C61 179.7(3) . . . . ?
C64 C65 C66 C61 -0.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.058

#=============================================================================
#  end of cif data for "erk8623"  (compound 9b)
#=============================================================================
#=============================================================================
#  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_erk8937
_database_code_depnum_ccdc_archive 'CCDC 1812416'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
'Organisch-Chemisches Institut, WWU University of M?nster'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H78 B F10 O2 P'
_chemical_formula_weight         1243.15

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   15.0950(16)
_cell_length_b                   21.1103(24)
_cell_length_c                   20.7623(26)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.837(5)
_cell_angle_gamma                90.00
_cell_volume                     6608.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14314
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52581
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11519
_reflns_number_gt                9084
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP-SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+8.5167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11519
_refine_ls_number_parameters     869
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2303
_refine_ls_wR_factor_gt          0.2086
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.69472(5) 0.11628(4) 0.34124(4) 0.0343(2) Uani 1 1 d . . .
O2 O 0.80143(16) 0.09475(11) 0.57840(11) 0.0423(6) Uani 1 1 d . . .
O1 O 0.86176(14) 0.05507(11) 0.48573(11) 0.0389(5) Uani 1 1 d . . .
C1 C 0.6270(2) 0.18237(16) 0.36901(17) 0.0386(8) Uani 1 1 d . . .
H1A H 0.6658 0.2121 0.3942 0.046 Uiso 1 1 calc R . .
H1B H 0.6017 0.2055 0.3309 0.046 Uiso 1 1 calc R . .
C2 C 0.5499(2) 0.16114(19) 0.41135(18) 0.0446(8) Uani 1 1 d . . .
H2A H 0.4927 0.1681 0.3869 0.054 Uiso 1 1 calc R . .
H2B H 0.5555 0.1152 0.4200 0.054 Uiso 1 1 calc R . .
C3 C 0.5481(2) 0.19654(19) 0.47598(18) 0.0473(9) Uani 1 1 d . . .
H3A H 0.5584 0.2420 0.4676 0.057 Uiso 1 1 calc R . .
H3B H 0.4876 0.1926 0.4919 0.057 Uiso 1 1 calc R . .
C4 C 0.6144(2) 0.17550(18) 0.53037(18) 0.0434(8) Uani 1 1 d . . .
H4A H 0.5927 0.1357 0.5492 0.052 Uiso 1 1 calc R . .
H4B H 0.6160 0.2081 0.5647 0.052 Uiso 1 1 calc R . .
C5 C 0.7094(2) 0.16476(17) 0.50914(17) 0.0401(8) Uani 1 1 d . . .
H5 H 0.7237 0.1973 0.4762 0.048 Uiso 1 1 calc R . .
C6 C 0.7149(2) 0.09720(16) 0.47842(16) 0.0374(7) Uani 1 1 d . . .
H6 H 0.6553 0.0764 0.4761 0.045 Uiso 1 1 calc R . .
C8 C 0.8429(2) 0.07408(16) 0.42411(17) 0.0375(7) Uani 1 1 d . . .
C9 C 0.7812(2) 0.05973(17) 0.52469(16) 0.0393(8) Uani 1 1 d . . .
C7 C 0.7576(2) 0.09368(15) 0.41290(16) 0.0363(7) Uani 1 1 d . . .
C11 C 0.7640(2) 0.13207(16) 0.27223(16) 0.0370(7) Uani 1 1 d . . .
C12 C 0.7902(2) 0.19383(17) 0.25469(18) 0.0421(8) Uani 1 1 d . . .
C13 C 0.8313(2) 0.20132(18) 0.19612(19) 0.0473(9) Uani 1 1 d . . .
H13 H 0.8469 0.2429 0.1832 0.057 Uiso 1 1 calc R . .
C14 C 0.8505(2) 0.15105(19) 0.15604(18) 0.0476(9) Uani 1 1 d . . .
C15 C 0.8296(2) 0.09115(19) 0.17633(18) 0.0448(8) Uani 1 1 d . . .
H15 H 0.8447 0.0561 0.1504 0.054 Uiso 1 1 calc R . .
C16 C 0.7868(2) 0.07956(17) 0.23389(17) 0.0381(8) Uani 1 1 d . . .
C17 C 0.7801(3) 0.25329(17) 0.29569(19) 0.0464(9) Uani 1 1 d . . .
H17 H 0.7632 0.2398 0.3396 0.056 Uiso 1 1 calc R . .
C18 C 0.7080(3) 0.29776(19) 0.2678(2) 0.0571(10) Uani 1 1 d . . .
H18A H 0.7232 0.3116 0.2247 0.086 Uiso 1 1 calc R . .
H18B H 0.7035 0.3348 0.2959 0.086 Uiso 1 1 calc R . .
H18C H 0.6510 0.2754 0.2650 0.086 Uiso 1 1 calc R . .
C19 C 0.8679(3) 0.29106(19) 0.3034(2) 0.0557(10) Uani 1 1 d . . .
H19A H 0.9163 0.2623 0.3168 0.084 Uiso 1 1 calc R . .
H19B H 0.8622 0.3241 0.3361 0.084 Uiso 1 1 calc R . .
H19C H 0.8807 0.3107 0.2621 0.084 Uiso 1 1 calc R . .
C20 C 0.8984(3) 0.1607(2) 0.0940(2) 0.0578(11) Uani 1 1 d . . .
H20 H 0.8980 0.1190 0.0712 0.069 Uiso 1 1 calc R . .
C21 C 0.9952(3) 0.1778(3) 0.1091(2) 0.0731(14) Uani 1 1 d . . .
H21A H 1.0269 0.1787 0.0691 0.110 Uiso 1 1 calc R . .
H21B H 1.0223 0.1462 0.1385 0.110 Uiso 1 1 calc R . .
H21C H 0.9987 0.2197 0.1296 0.110 Uiso 1 1 calc R . .
C22 C 0.8527(3) 0.2074(3) 0.0488(2) 0.0819(16) Uani 1 1 d . . .
H22A H 0.7905 0.1950 0.0410 0.123 Uiso 1 1 calc R . .
H22B H 0.8822 0.2078 0.0078 0.123 Uiso 1 1 calc R . .
H22C H 0.8556 0.2498 0.0680 0.123 Uiso 1 1 calc R . .
C23 C 0.7740(2) 0.01018(16) 0.25054(17) 0.0389(8) Uani 1 1 d . . .
H23 H 0.7507 0.0076 0.2947 0.047 Uiso 1 1 calc R . .
C24 C 0.8626(2) -0.02606(19) 0.25072(19) 0.0465(9) Uani 1 1 d . . .
H24A H 0.8786 -0.0336 0.2062 0.070 Uiso 1 1 calc R . .
H24B H 0.8564 -0.0667 0.2728 0.070 Uiso 1 1 calc R . .
H24C H 0.9091 -0.0009 0.2732 0.070 Uiso 1 1 calc R . .
C25 C 0.7076(2) -0.02250(18) 0.20291(18) 0.0448(8) Uani 1 1 d . . .
H25A H 0.6507 -0.0001 0.2025 0.067 Uiso 1 1 calc R . .
H25B H 0.6992 -0.0665 0.2163 0.067 Uiso 1 1 calc R . .
H25C H 0.7306 -0.0217 0.1596 0.067 Uiso 1 1 calc R . .
C31 C 0.6047(2) 0.06355(16) 0.30761(16) 0.0367(7) Uani 1 1 d . . .
C32 C 0.5517(2) 0.08919(17) 0.25472(17) 0.0393(8) Uani 1 1 d . . .
C33 C 0.4827(2) 0.05256(18) 0.22783(18) 0.0445(8) Uani 1 1 d . . .
H33 H 0.4480 0.0695 0.1925 0.053 Uiso 1 1 calc R . .
C34 C 0.4623(2) -0.00711(18) 0.24991(18) 0.0425(8) Uani 1 1 d . . .
C35 C 0.5133(2) -0.03018(17) 0.30124(17) 0.0413(8) Uani 1 1 d . . .
H35 H 0.4996 -0.0709 0.3174 0.050 Uiso 1 1 calc R . .
C36 C 0.5842(2) 0.00308(16) 0.33096(16) 0.0370(7) Uani 1 1 d . . .
C37 C 0.5652(2) 0.15296(18) 0.22093(18) 0.0443(8) Uani 1 1 d . . .
H37 H 0.6169 0.1746 0.2433 0.053 Uiso 1 1 calc R . .
C38 C 0.5867(3) 0.1438(2) 0.14970(19) 0.0548(10) Uani 1 1 d . . .
H38A H 0.5348 0.1262 0.1257 0.082 Uiso 1 1 calc R . .
H38B H 0.6369 0.1146 0.1470 0.082 Uiso 1 1 calc R . .
H38C H 0.6022 0.1847 0.1311 0.082 Uiso 1 1 calc R . .
C39 C 0.4834(3) 0.1961(2) 0.2260(2) 0.0560(10) Uani 1 1 d . . .
H39A H 0.4968 0.2383 0.2094 0.084 Uiso 1 1 calc R . .
H39B H 0.4684 0.1995 0.2713 0.084 Uiso 1 1 calc R . .
H39C H 0.4332 0.1780 0.2007 0.084 Uiso 1 1 calc R . .
C40 C 0.3894(2) -0.0468(2) 0.2172(2) 0.0530(10) Uani 1 1 d . . .
H40 H 0.3759 -0.0818 0.2476 0.064 Uiso 1 1 calc R . .
C41 C 0.4236(4) -0.0776(3) 0.1573(3) 0.0913(18) Uani 1 1 d . . .
H41A H 0.4369 -0.0448 0.1258 0.137 Uiso 1 1 calc R . .
H41B H 0.3783 -0.1063 0.1385 0.137 Uiso 1 1 calc R . .
H41C H 0.4776 -0.1016 0.1689 0.137 Uiso 1 1 calc R . .
C42 C 0.3043(3) -0.0108(3) 0.2037(3) 0.0757(14) Uani 1 1 d . . .
H42A H 0.3140 0.0227 0.1721 0.114 Uiso 1 1 calc R . .
H42B H 0.2852 0.0082 0.2437 0.114 Uiso 1 1 calc R . .
H42C H 0.2584 -0.0399 0.1864 0.114 Uiso 1 1 calc R . .
C43 C 0.6319(2) -0.03187(16) 0.38714(16) 0.0368(7) Uani 1 1 d . . .
H43 H 0.6828 -0.0051 0.4036 0.044 Uiso 1 1 calc R . .
C44 C 0.6688(3) -0.09600(17) 0.36662(19) 0.0480(9) Uani 1 1 d . . .
H44A H 0.6999 -0.1162 0.4037 0.072 Uiso 1 1 calc R . .
H44B H 0.7102 -0.0896 0.3323 0.072 Uiso 1 1 calc R . .
H44C H 0.6199 -0.1232 0.3507 0.072 Uiso 1 1 calc R . .
C45 C 0.5689(2) -0.0408(2) 0.44163(18) 0.0486(9) Uani 1 1 d . . .
H45A H 0.5458 0.0005 0.4544 0.073 Uiso 1 1 calc R . .
H45B H 0.6008 -0.0605 0.4787 0.073 Uiso 1 1 calc R . .
H45C H 0.5195 -0.0681 0.4268 0.073 Uiso 1 1 calc R . .
B1 B 0.7893(3) 0.1632(2) 0.5663(2) 0.0414(9) Uani 1 1 d . . .
C51 C 0.8867(2) 0.19403(17) 0.54485(18) 0.0428(8) Uani 1 1 d . . .
F52 F 0.95745(16) 0.13914(12) 0.63319(12) 0.0637(6) Uani 1 1 d . . .
C52 C 0.9628(3) 0.17704(18) 0.5808(2) 0.0488(9) Uani 1 1 d . . .
F53 F 1.11821(16) 0.17868(14) 0.60559(15) 0.0799(8) Uani 1 1 d . . .
C53 C 1.0473(3) 0.1976(2) 0.5679(2) 0.0557(10) Uani 1 1 d . . .
F54 F 1.13996(15) 0.26078(14) 0.50650(14) 0.0749(8) Uani 1 1 d . . .
C54 C 1.0583(3) 0.2387(2) 0.5187(2) 0.0555(10) Uani 1 1 d . . .
F55 F 0.99618(18) 0.30001(15) 0.43345(14) 0.0812(8) Uani 1 1 d . . .
C55 C 0.9859(3) 0.2581(2) 0.4819(2) 0.0562(10) Uani 1 1 d . . .
F56 F 0.83575(15) 0.25846(13) 0.45578(12) 0.0679(7) Uani 1 1 d . . .
C56 C 0.9028(2) 0.23517(19) 0.49555(19) 0.0483(9) Uani 1 1 d . . .
C61 C 0.7666(2) 0.20084(18) 0.63307(18) 0.0448(9) Uani 1 1 d . . .
F62 F 0.73879(18) 0.29400(11) 0.57324(13) 0.0672(7) Uani 1 1 d . . .
C62 C 0.7442(3) 0.2642(2) 0.6310(2) 0.0522(10) Uani 1 1 d . . .
F63 F 0.70450(19) 0.36193(13) 0.67774(16) 0.0829(9) Uani 1 1 d . . .
C63 C 0.7256(3) 0.3005(2) 0.6842(2) 0.0610(12) Uani 1 1 d . . .
F64 F 0.7130(2) 0.30610(17) 0.79707(14) 0.0948(11) Uani 1 1 d . . .
C64 C 0.7302(3) 0.2728(3) 0.7440(2) 0.0668(13) Uani 1 1 d . . .
F65 F 0.7555(2) 0.18137(17) 0.80809(13) 0.0946(10) Uani 1 1 d . . .
C65 C 0.7510(3) 0.2094(3) 0.7495(2) 0.0661(12) Uani 1 1 d . . .
F66 F 0.78987(19) 0.11350(13) 0.70492(11) 0.0700(7) Uani 1 1 d . . .
C66 C 0.7691(3) 0.1749(2) 0.6947(2) 0.0541(10) Uani 1 1 d . . .
C71 C 0.9228(2) 0.07153(16) 0.38566(16) 0.0377(7) Uani 1 1 d . . .
C72 C 0.9470(2) 0.12309(18) 0.34932(19) 0.0463(9) Uani 1 1 d . . .
H72 H 0.9105 0.1598 0.3471 0.056 Uiso 1 1 calc R . .
C73 C 1.0247(3) 0.1212(2) 0.3160(2) 0.0565(10) Uani 1 1 d . . .
H73 H 1.0406 0.1562 0.2902 0.068 Uiso 1 1 calc R . .
C74 C 1.0787(3) 0.0685(2) 0.3204(2) 0.0568(11) Uani 1 1 d . . .
H74 H 1.1315 0.0674 0.2974 0.068 Uiso 1 1 calc R . .
C75 C 1.0565(2) 0.0176(2) 0.35773(19) 0.0490(9) Uani 1 1 d . . .
H75 H 1.0940 -0.0185 0.3606 0.059 Uiso 1 1 calc R . .
C76 C 0.9793(2) 0.01923(18) 0.39111(18) 0.0423(8) Uani 1 1 d . . .
H76 H 0.9647 -0.0154 0.4178 0.051 Uiso 1 1 calc R . .
C81 C 0.7548(2) -0.00628(17) 0.54369(16) 0.0395(8) Uani 1 1 d . . .
C82 C 0.6943(2) -0.01207(18) 0.59281(18) 0.0454(9) Uani 1 1 d . . .
H82 H 0.6721 0.0249 0.6126 0.055 Uiso 1 1 calc R . .
C83 C 0.6670(3) -0.07115(19) 0.61235(19) 0.0506(9) Uani 1 1 d . . .
H83 H 0.6259 -0.0745 0.6454 0.061 Uiso 1 1 calc R . .
C84 C 0.6986(3) -0.12499(19) 0.5846(2) 0.0524(10) Uani 1 1 d . . .
H84 H 0.6789 -0.1654 0.5980 0.063 Uiso 1 1 calc R . .
C85 C 0.7598(3) -0.12024(19) 0.5367(2) 0.0514(9) Uani 1 1 d . . .
H85 H 0.7827 -0.1575 0.5180 0.062 Uiso 1 1 calc R . .
C86 C 0.7872(2) -0.06120(18) 0.51643(19) 0.0456(9) Uani 1 1 d . . .
H86 H 0.8286 -0.0582 0.4835 0.055 Uiso 1 1 calc R . .
C91 C 1.054(2) 0.1207(11) 0.9093(16) 0.124(7) Uani 0.410(13) 1 d PDU A 1
H91 H 1.0953 0.1501 0.9287 0.148 Uiso 0.410(13) 1 calc PR A 1
C92 C 1.0508(15) 0.0587(11) 0.9322(10) 0.110(6) Uani 0.410(13) 1 d PDU A 1
H92 H 1.0899 0.0455 0.9669 0.131 Uiso 0.410(13) 1 calc PR A 1
C93 C 0.9900(11) 0.0163(7) 0.9041(9) 0.070(4) Uani 0.410(13) 1 d PDU A 1
H93 H 0.9813 -0.0232 0.9247 0.084 Uiso 0.410(13) 1 calc PR A 1
C94 C 0.9419(13) 0.0294(12) 0.8477(10) 0.084(5) Uani 0.410(13) 1 d PDU A 1
H94 H 0.9090 -0.0018 0.8239 0.100 Uiso 0.410(13) 1 calc PR A 1
C95 C 0.9457(15) 0.0920(12) 0.8288(11) 0.094(5) Uani 0.410(13) 1 d PDU A 1
H95 H 0.9091 0.1043 0.7924 0.113 Uiso 0.410(13) 1 calc PR A 1
C96 C 0.9983(19) 0.1387(10) 0.8583(14) 0.096(6) Uani 0.410(13) 1 d PDU A 1
H96 H 0.9956 0.1814 0.8439 0.115 Uiso 0.410(13) 1 calc PR A 1
C91A C 1.0511(16) 0.1024(10) 0.9200(10) 0.129(5) Uani 0.590(13) 1 d PDU A 2
H91A H 1.0936 0.1160 0.9523 0.155 Uiso 0.590(13) 1 calc PR A 2
C92A C 1.0207(12) 0.0400(8) 0.9202(7) 0.100(4) Uani 0.590(13) 1 d PDU A 2
H92A H 1.0391 0.0114 0.9536 0.120 Uiso 0.590(13) 1 calc PR A 2
C93A C 0.9629(10) 0.0213(6) 0.8703(8) 0.084(4) Uani 0.590(13) 1 d PDU A 2
H93A H 0.9402 -0.0206 0.8709 0.100 Uiso 0.590(13) 1 calc PR A 2
C94A C 0.9358(7) 0.0606(6) 0.8190(6) 0.076(3) Uani 0.590(13) 1 d PDU A 2
H94A H 0.9004 0.0455 0.7831 0.092 Uiso 0.590(13) 1 calc PR A 2
C95A C 0.9639(7) 0.1231(6) 0.8235(6) 0.075(3) Uani 0.590(13) 1 d PDU A 2
H95A H 0.9437 0.1524 0.7913 0.090 Uiso 0.590(13) 1 calc PR A 2
C96A C 1.0205(12) 0.1441(7) 0.8735(8) 0.094(4) Uani 0.590(13) 1 d PDU A 2
H96A H 1.0380 0.1873 0.8756 0.113 Uiso 0.590(13) 1 calc PR A 2
C101 C 0.6853(7) -0.0779(5) -0.0073(5) 0.139(3) Uani 1 1 d U . .
H101 H 0.6865 -0.1224 -0.0144 0.167 Uiso 1 1 calc R . .
C102 C 0.6189(6) -0.0517(4) 0.0251(3) 0.116(2) Uani 1 1 d U . .
H102 H 0.5744 -0.0779 0.0419 0.139 Uiso 1 1 calc R . .
C103 C 0.6157(5) 0.0105(4) 0.0333(3) 0.0978(19) Uani 1 1 d U . .
H103 H 0.5673 0.0283 0.0546 0.117 Uiso 1 1 calc R . .
C104 C 0.6794(5) 0.0494(4) 0.0123(3) 0.0992(19) Uani 1 1 d U . .
H104 H 0.6762 0.0937 0.0198 0.119 Uiso 1 1 calc R . .
C105 C 0.7498(5) 0.0241(4) -0.0205(3) 0.113(2) Uani 1 1 d U . .
H105 H 0.7953 0.0504 -0.0358 0.135 Uiso 1 1 calc R . .
C106 C 0.7508(6) -0.0401(5) -0.0298(5) 0.138(3) Uani 1 1 d U . .
H106 H 0.7976 -0.0587 -0.0522 0.166 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C7 1.790(4) . ?
P1 C1 1.839(3) . ?
P1 C11 1.845(3) . ?
P1 C31 1.865(3) . ?
O2 C9 1.360(4) . ?
O2 B1 1.477(5) . ?
O1 C8 1.357(4) . ?
O1 C9 1.497(4) . ?
C1 C2 1.559(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.537(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.537(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.538(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.566(5) . ?
C5 B1 1.650(5) . ?
C5 H5 1.0000 . ?
C6 C7 1.536(4) . ?
C6 C9 1.566(5) . ?
C6 H6 1.0000 . ?
C8 C7 1.362(5) . ?
C8 C71 1.479(5) . ?
C9 C81 1.507(5) . ?
C11 C12 1.416(5) . ?
C11 C16 1.417(5) . ?
C12 C13 1.401(5) . ?
C12 C17 1.528(5) . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(5) . ?
C14 C20 1.521(5) . ?
C15 C16 1.408(5) . ?
C15 H15 0.9500 . ?
C16 C23 1.519(5) . ?
C17 C18 1.530(5) . ?
C17 C19 1.547(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.505(7) . ?
C20 C21 1.523(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.537(5) . ?
C23 C24 1.540(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C36 1.405(5) . ?
C31 C32 1.433(5) . ?
C32 C33 1.391(5) . ?
C32 C37 1.536(5) . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(5) . ?
C34 C40 1.517(5) . ?
C35 C36 1.398(5) . ?
C35 H35 0.9500 . ?
C36 C43 1.530(5) . ?
C37 C39 1.542(5) . ?
C37 C38 1.542(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.507(6) . ?
C40 C41 1.516(7) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.526(5) . ?
C43 C44 1.532(5) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
B1 C61 1.648(5) . ?
B1 C51 1.688(5) . ?
C51 C56 1.373(5) . ?
C51 C52 1.387(5) . ?
F52 C52 1.356(5) . ?
C52 C53 1.385(6) . ?
F53 C53 1.354(5) . ?
C53 C54 1.356(6) . ?
F54 C54 1.354(4) . ?
C54 C55 1.364(6) . ?
F55 C55 1.355(5) . ?
C55 C56 1.387(5) . ?
F56 C56 1.366(4) . ?
C61 C62 1.379(6) . ?
C61 C66 1.391(6) . ?
F62 C62 1.354(5) . ?
C62 C63 1.384(6) . ?
F63 C63 1.342(5) . ?
C63 C64 1.369(7) . ?
F64 C64 1.344(5) . ?
C64 C65 1.379(7) . ?
F65 C65 1.351(6) . ?
C65 C66 1.389(6) . ?
F66 C66 1.347(5) . ?
C71 C72 1.384(5) . ?
C71 C76 1.396(5) . ?
C72 C73 1.392(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.376(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.386(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.390(5) . ?
C81 C82 1.407(5) . ?
C82 C83 1.381(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.370(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.394(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.386(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C96 1.378(19) . ?
C91 C92 1.393(11) . ?
C91 H91 0.9500 . ?
C92 C93 1.390(11) . ?
C92 H92 0.9500 . ?
C93 C94 1.376(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.380(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.388(11) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C91A C96A 1.370(16) . ?
C91A C92A 1.394(11) . ?
C91A H91A 0.9500 . ?
C92A C93A 1.379(11) . ?
C92A H92A 0.9500 . ?
C93A C94A 1.395(10) . ?
C93A H93A 0.9500 . ?
C94A C95A 1.388(10) . ?
C94A H94A 0.9500 . ?
C95A C96A 1.384(10) . ?
C95A H95A 0.9500 . ?
C96A H96A 0.9500 . ?
C101 C102 1.353(11) . ?
C101 C106 1.371(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.326(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.353(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.398(10) . ?
C104 H104 0.9500 . ?
C105 C106 1.368(11) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 P1 C1 102.82(16) . . ?
C7 P1 C11 113.32(15) . . ?
C1 P1 C11 116.85(16) . . ?
C7 P1 C31 119.92(16) . . ?
C1 P1 C31 99.45(15) . . ?
C11 P1 C31 104.32(15) . . ?
C9 O2 B1 111.8(3) . . ?
C8 O1 C9 110.6(2) . . ?
C2 C1 P1 113.6(2) . . ?
C2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 113.5(3) . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 117.5(3) . . ?
C4 C3 H3A 107.9 . . ?
C2 C3 H3A 107.9 . . ?
C4 C3 H3B 107.9 . . ?
C2 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
C3 C4 C5 114.5(3) . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 108.7(3) . . ?
C4 C5 B1 117.1(3) . . ?
C6 C5 B1 102.9(3) . . ?
C4 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
B1 C5 H5 109.3 . . ?
C7 C6 C5 116.0(3) . . ?
C7 C6 C9 103.6(3) . . ?
C5 C6 C9 104.8(3) . . ?
C7 C6 H6 110.7 . . ?
C5 C6 H6 110.7 . . ?
C9 C6 H6 110.7 . . ?
O1 C8 C7 113.8(3) . . ?
O1 C8 C71 111.1(3) . . ?
C7 C8 C71 135.1(3) . . ?
O2 C9 O1 108.9(3) . . ?
O2 C9 C81 109.8(3) . . ?
O1 C9 C81 108.3(3) . . ?
O2 C9 C6 109.8(3) . . ?
O1 C9 C6 102.3(2) . . ?
C81 C9 C6 117.3(3) . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 P1 133.0(3) . . ?
C6 C7 P1 119.7(2) . . ?
C12 C11 C16 119.8(3) . . ?
C12 C11 P1 122.9(3) . . ?
C16 C11 P1 117.2(2) . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 C17 116.8(3) . . ?
C11 C12 C17 125.2(3) . . ?
C14 C13 C12 123.3(3) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C15 C14 C13 117.5(3) . . ?
C15 C14 C20 120.6(4) . . ?
C13 C14 C20 121.8(4) . . ?
C14 C15 C16 122.8(4) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C11 118.4(3) . . ?
C15 C16 C23 115.4(3) . . ?
C11 C16 C23 126.1(3) . . ?
C12 C17 C18 112.5(3) . . ?
C12 C17 C19 111.8(3) . . ?
C18 C17 C19 108.2(3) . . ?
C12 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
C19 C17 H17 108.1 . . ?
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 . . ?
C22 C20 C14 113.2(4) . . ?
C22 C20 C21 112.3(4) . . ?
C14 C20 C21 110.4(4) . . ?
C22 C20 H20 106.9 . . ?
C14 C20 H20 106.9 . . ?
C21 C20 H20 106.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C25 111.9(3) . . ?
C16 C23 C24 111.1(3) . . ?
C25 C23 C24 108.5(3) . . ?
C16 C23 H23 108.4 . . ?
C25 C23 H23 108.4 . . ?
C24 C23 H23 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C36 C31 C32 118.9(3) . . ?
C36 C31 P1 125.6(3) . . ?
C32 C31 P1 115.5(3) . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 C37 114.7(3) . . ?
C31 C32 C37 126.8(3) . . ?
C34 C33 C32 123.3(3) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C35 C34 C33 117.1(3) . . ?
C35 C34 C40 121.2(3) . . ?
C33 C34 C40 121.6(3) . . ?
C34 C35 C36 123.5(3) . . ?
C34 C35 H35 118.3 . . ?
C36 C35 H35 118.3 . . ?
C35 C36 C31 118.7(3) . . ?
C35 C36 C43 114.6(3) . . ?
C31 C36 C43 126.7(3) . . ?
C32 C37 C39 111.2(3) . . ?
C32 C37 C38 111.5(3) . . ?
C39 C37 C38 110.4(3) . . ?
C32 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
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 . . ?
C42 C40 C41 112.6(4) . . ?
C42 C40 C34 113.5(4) . . ?
C41 C40 C34 109.6(3) . . ?
C42 C40 H40 106.9 . . ?
C41 C40 H40 106.9 . . ?
C34 C40 H40 106.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 C36 109.7(3) . . ?
C45 C43 C44 110.2(3) . . ?
C36 C43 C44 112.2(3) . . ?
C45 C43 H43 108.2 . . ?
C36 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 B1 C61 111.0(3) . . ?
O2 B1 C5 102.8(3) . . ?
C61 B1 C5 114.9(3) . . ?
O2 B1 C51 108.6(3) . . ?
C61 B1 C51 104.8(3) . . ?
C5 B1 C51 114.7(3) . . ?
C56 C51 C52 113.0(3) . . ?
C56 C51 B1 129.0(3) . . ?
C52 C51 B1 117.9(3) . . ?
F52 C52 C53 115.6(4) . . ?
F52 C52 C51 120.2(3) . . ?
C53 C52 C51 124.2(4) . . ?
F53 C53 C54 120.1(4) . . ?
F53 C53 C52 120.3(4) . . ?
C54 C53 C52 119.6(4) . . ?
F54 C54 C53 120.5(4) . . ?
F54 C54 C55 120.2(4) . . ?
C53 C54 C55 119.3(4) . . ?
F55 C55 C54 119.6(4) . . ?
F55 C55 C56 121.1(4) . . ?
C54 C55 C56 119.2(4) . . ?
F56 C56 C51 121.6(3) . . ?
F56 C56 C55 113.7(4) . . ?
C51 C56 C55 124.6(4) . . ?
C62 C61 C66 114.0(4) . . ?
C62 C61 B1 120.2(4) . . ?
C66 C61 B1 125.9(4) . . ?
F62 C62 C61 118.8(3) . . ?
F62 C62 C63 116.4(4) . . ?
C61 C62 C63 124.8(4) . . ?
F63 C63 C64 120.3(4) . . ?
F63 C63 C62 120.8(5) . . ?
C64 C63 C62 118.9(4) . . ?
F64 C64 C63 121.1(5) . . ?
F64 C64 C65 119.5(5) . . ?
C63 C64 C65 119.4(4) . . ?
F65 C65 C64 120.0(4) . . ?
F65 C65 C66 120.3(5) . . ?
C64 C65 C66 119.6(4) . . ?
F66 C66 C65 115.4(4) . . ?
F66 C66 C61 121.3(3) . . ?
C65 C66 C61 123.3(4) . . ?
C72 C71 C76 119.3(3) . . ?
C72 C71 C8 120.7(3) . . ?
C76 C71 C8 119.7(3) . . ?
C71 C72 C73 120.0(4) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.0(4) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 120.5(4) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
C74 C75 C76 119.8(4) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C75 C76 C71 120.3(3) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C86 C81 C82 118.5(3) . . ?
C86 C81 C9 124.1(3) . . ?
C82 C81 C9 117.4(3) . . ?
C83 C82 C81 120.3(4) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C84 C83 C82 120.7(4) . . ?
C84 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C83 C84 C85 119.8(4) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C86 C85 C84 120.0(4) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 120.6(3) . . ?
C85 C86 H86 119.7 . . ?
C81 C86 H86 119.7 . . ?
C96 C91 C92 119.2(17) . . ?
C96 C91 H91 120.4 . . ?
C92 C91 H91 120.4 . . ?
C93 C92 C91 120.0(16) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C94 C93 C92 122.4(16) . . ?
C94 C93 H93 118.8 . . ?
C92 C93 H93 118.8 . . ?
C93 C94 C95 114.0(16) . . ?
C93 C94 H94 123.0 . . ?
C95 C94 H94 123.0 . . ?
C94 C95 C96 125.8(16) . . ?
C94 C95 H95 117.1 . . ?
C96 C95 H95 117.1 . . ?
C91 C96 C95 117.4(16) . . ?
C91 C96 H96 121.3 . . ?
C95 C96 H96 121.3 . . ?
C96A C91A C92A 120.6(13) . . ?
C96A C91A H91A 119.7 . . ?
C92A C91A H91A 119.7 . . ?
C93A C92A C91A 117.6(12) . . ?
C93A C92A H92A 121.2 . . ?
C91A C92A H92A 121.2 . . ?
C92A C93A C94A 123.7(12) . . ?
C92A C93A H93A 118.1 . . ?
C94A C93A H93A 118.1 . . ?
C95A C94A C93A 115.9(11) . . ?
C95A C94A H94A 122.1 . . ?
C93A C94A H94A 122.1 . . ?
C96A C95A C94A 122.0(11) . . ?
C96A C95A H95A 119.0 . . ?
C94A C95A H95A 119.0 . . ?
C91A C96A C95A 119.8(12) . . ?
C91A C96A H96A 120.1 . . ?
C95A C96A H96A 120.1 . . ?
C102 C101 C106 119.7(9) . . ?
C102 C101 H101 120.2 . . ?
C106 C101 H101 120.2 . . ?
C103 C102 C101 120.2(9) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C102 C103 C104 121.9(7) . . ?
C102 C103 H103 119.0 . . ?
C104 C103 H103 119.0 . . ?
C103 C104 C105 119.6(7) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C106 C105 C104 117.5(8) . . ?
C106 C105 H105 121.3 . . ?
C104 C105 H105 121.3 . . ?
C105 C106 C101 121.1(8) . . ?
C105 C106 H106 119.5 . . ?
C101 C106 H106 119.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 C1 C2 -73.5(3) . . . . ?
C11 P1 C1 C2 161.8(2) . . . . ?
C31 P1 C1 C2 50.3(3) . . . . ?
P1 C1 C2 C3 127.9(3) . . . . ?
C1 C2 C3 C4 -78.4(4) . . . . ?
C2 C3 C4 C5 45.0(5) . . . . ?
C3 C4 C5 C6 -81.8(4) . . . . ?
C3 C4 C5 B1 162.3(3) . . . . ?
C4 C5 C6 C7 131.0(3) . . . . ?
B1 C5 C6 C7 -104.2(3) . . . . ?
C4 C5 C6 C9 -115.4(3) . . . . ?
B1 C5 C6 C9 9.4(3) . . . . ?
C9 O1 C8 C7 1.3(4) . . . . ?
C9 O1 C8 C71 178.3(3) . . . . ?
B1 O2 C9 O1 86.7(3) . . . . ?
B1 O2 C9 C81 -154.9(3) . . . . ?
B1 O2 C9 C6 -24.5(4) . . . . ?
C8 O1 C9 O2 -126.5(3) . . . . ?
C8 O1 C9 C81 114.2(3) . . . . ?
C8 O1 C9 C6 -10.3(3) . . . . ?
C7 C6 C9 O2 129.8(3) . . . . ?
C5 C6 C9 O2 7.8(3) . . . . ?
C7 C6 C9 O1 14.3(3) . . . . ?
C5 C6 C9 O1 -107.7(3) . . . . ?
C7 C6 C9 C81 -103.9(3) . . . . ?
C5 C6 C9 C81 134.1(3) . . . . ?
O1 C8 C7 C6 8.8(4) . . . . ?
C71 C8 C7 C6 -167.3(4) . . . . ?
O1 C8 C7 P1 -173.4(3) . . . . ?
C71 C8 C7 P1 10.5(6) . . . . ?
C5 C6 C7 C8 99.8(3) . . . . ?
C9 C6 C7 C8 -14.5(4) . . . . ?
C5 C6 C7 P1 -78.4(3) . . . . ?
C9 C6 C7 P1 167.4(2) . . . . ?
C1 P1 C7 C8 -141.9(3) . . . . ?
C11 P1 C7 C8 -14.9(4) . . . . ?
C31 P1 C7 C8 109.1(4) . . . . ?
C1 P1 C7 C6 35.7(3) . . . . ?
C11 P1 C7 C6 162.7(2) . . . . ?
C31 P1 C7 C6 -73.3(3) . . . . ?
C7 P1 C11 C12 -97.5(3) . . . . ?
C1 P1 C11 C12 21.8(3) . . . . ?
C31 P1 C11 C12 130.4(3) . . . . ?
C7 P1 C11 C16 86.0(3) . . . . ?
C1 P1 C11 C16 -154.7(3) . . . . ?
C31 P1 C11 C16 -46.1(3) . . . . ?
C16 C11 C12 C13 5.7(5) . . . . ?
P1 C11 C12 C13 -170.6(3) . . . . ?
C16 C11 C12 C17 -172.1(3) . . . . ?
P1 C11 C12 C17 11.5(5) . . . . ?
C11 C12 C13 C14 -2.6(6) . . . . ?
C17 C12 C13 C14 175.4(3) . . . . ?
C12 C13 C14 C15 -1.6(6) . . . . ?
C12 C13 C14 C20 -177.6(4) . . . . ?
C13 C14 C15 C16 2.8(6) . . . . ?
C20 C14 C15 C16 178.8(3) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C14 C15 C16 C23 -176.5(3) . . . . ?
C12 C11 C16 C15 -4.7(5) . . . . ?
P1 C11 C16 C15 171.9(3) . . . . ?
C12 C11 C16 C23 171.7(3) . . . . ?
P1 C11 C16 C23 -11.7(5) . . . . ?
C13 C12 C17 C18 73.6(4) . . . . ?
C11 C12 C17 C18 -108.5(4) . . . . ?
C13 C12 C17 C19 -48.4(5) . . . . ?
C11 C12 C17 C19 129.5(4) . . . . ?
C15 C14 C20 C22 128.1(5) . . . . ?
C13 C14 C20 C22 -56.0(6) . . . . ?
C15 C14 C20 C21 -105.1(5) . . . . ?
C13 C14 C20 C21 70.8(5) . . . . ?
C15 C16 C23 C25 -67.9(4) . . . . ?
C11 C16 C23 C25 115.6(4) . . . . ?
C15 C16 C23 C24 53.5(4) . . . . ?
C11 C16 C23 C24 -123.0(4) . . . . ?
C7 P1 C31 C36 -5.1(3) . . . . ?
C1 P1 C31 C36 -115.9(3) . . . . ?
C11 P1 C31 C36 123.1(3) . . . . ?
C7 P1 C31 C32 173.0(2) . . . . ?
C1 P1 C31 C32 62.2(3) . . . . ?
C11 P1 C31 C32 -58.8(3) . . . . ?
C36 C31 C32 C33 -1.1(5) . . . . ?
P1 C31 C32 C33 -179.3(3) . . . . ?
C36 C31 C32 C37 -177.7(3) . . . . ?
P1 C31 C32 C37 4.1(4) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C37 C32 C33 C34 177.6(3) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C32 C33 C34 C40 -177.0(3) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C40 C34 C35 C36 176.5(3) . . . . ?
C34 C35 C36 C31 0.4(5) . . . . ?
C34 C35 C36 C43 -179.8(3) . . . . ?
C32 C31 C36 C35 0.6(5) . . . . ?
P1 C31 C36 C35 178.7(2) . . . . ?
C32 C31 C36 C43 -179.2(3) . . . . ?
P1 C31 C36 C43 -1.2(5) . . . . ?
C33 C32 C37 C39 63.3(4) . . . . ?
C31 C32 C37 C39 -119.9(4) . . . . ?
C33 C32 C37 C38 -60.3(4) . . . . ?
C31 C32 C37 C38 116.4(4) . . . . ?
C35 C34 C40 C42 135.2(4) . . . . ?
C33 C34 C40 C42 -47.5(5) . . . . ?
C35 C34 C40 C41 -97.9(5) . . . . ?
C33 C34 C40 C41 79.4(5) . . . . ?
C35 C36 C43 C45 -64.6(4) . . . . ?
C31 C36 C43 C45 115.3(4) . . . . ?
C35 C36 C43 C44 58.3(4) . . . . ?
C31 C36 C43 C44 -121.9(4) . . . . ?
C9 O2 B1 C61 152.8(3) . . . . ?
C9 O2 B1 C5 29.5(3) . . . . ?
C9 O2 B1 C51 -92.4(3) . . . . ?
C4 C5 B1 O2 96.9(3) . . . . ?
C6 C5 B1 O2 -22.2(3) . . . . ?
C4 C5 B1 C61 -23.8(5) . . . . ?
C6 C5 B1 C61 -142.9(3) . . . . ?
C4 C5 B1 C51 -145.4(3) . . . . ?
C6 C5 B1 C51 95.6(3) . . . . ?
O2 B1 C51 C56 134.8(4) . . . . ?
C61 B1 C51 C56 -106.4(4) . . . . ?
C5 B1 C51 C56 20.5(5) . . . . ?
O2 B1 C51 C52 -45.5(4) . . . . ?
C61 B1 C51 C52 73.2(4) . . . . ?
C5 B1 C51 C52 -159.9(3) . . . . ?
C56 C51 C52 F52 176.7(3) . . . . ?
B1 C51 C52 F52 -3.0(5) . . . . ?
C56 C51 C52 C53 -1.6(6) . . . . ?
B1 C51 C52 C53 178.6(4) . . . . ?
F52 C52 C53 F53 1.5(6) . . . . ?
C51 C52 C53 F53 180.0(4) . . . . ?
F52 C52 C53 C54 -176.1(4) . . . . ?
C51 C52 C53 C54 2.3(6) . . . . ?
F53 C53 C54 F54 0.4(6) . . . . ?
C52 C53 C54 F54 178.1(4) . . . . ?
F53 C53 C54 C55 -179.0(4) . . . . ?
C52 C53 C54 C55 -1.3(6) . . . . ?
F54 C54 C55 F55 -0.7(6) . . . . ?
C53 C54 C55 F55 178.7(4) . . . . ?
F54 C54 C55 C56 -179.6(4) . . . . ?
C53 C54 C55 C56 -0.2(6) . . . . ?
C52 C51 C56 F56 -178.4(3) . . . . ?
B1 C51 C56 F56 1.3(6) . . . . ?
C52 C51 C56 C55 0.1(6) . . . . ?
B1 C51 C56 C55 179.8(4) . . . . ?
F55 C55 C56 F56 0.5(6) . . . . ?
C54 C55 C56 F56 179.4(4) . . . . ?
F55 C55 C56 C51 -178.1(4) . . . . ?
C54 C55 C56 C51 0.8(7) . . . . ?
O2 B1 C61 C62 -173.6(3) . . . . ?
C5 B1 C61 C62 -57.5(5) . . . . ?
C51 B1 C61 C62 69.3(4) . . . . ?
O2 B1 C61 C66 7.7(5) . . . . ?
C5 B1 C61 C66 123.8(4) . . . . ?
C51 B1 C61 C66 -109.4(4) . . . . ?
C66 C61 C62 F62 -179.3(3) . . . . ?
B1 C61 C62 F62 1.9(5) . . . . ?
C66 C61 C62 C63 0.1(6) . . . . ?
B1 C61 C62 C63 -178.7(4) . . . . ?
F62 C62 C63 F63 -0.7(6) . . . . ?
C61 C62 C63 F63 179.9(4) . . . . ?
F62 C62 C63 C64 -179.8(4) . . . . ?
C61 C62 C63 C64 0.8(6) . . . . ?
F63 C63 C64 F64 0.7(6) . . . . ?
C62 C63 C64 F64 179.8(4) . . . . ?
F63 C63 C64 C65 179.2(4) . . . . ?
C62 C63 C64 C65 -1.7(6) . . . . ?
F64 C64 C65 F65 -1.3(7) . . . . ?
C63 C64 C65 F65 -179.8(4) . . . . ?
F64 C64 C65 C66 -179.8(4) . . . . ?
C63 C64 C65 C66 1.7(7) . . . . ?
F65 C65 C66 F66 0.6(6) . . . . ?
C64 C65 C66 F66 179.1(4) . . . . ?
F65 C65 C66 C61 -179.3(4) . . . . ?
C64 C65 C66 C61 -0.8(7) . . . . ?
C62 C61 C66 F66 180.0(4) . . . . ?
B1 C61 C66 F66 -1.3(6) . . . . ?
C62 C61 C66 C65 -0.1(6) . . . . ?
B1 C61 C66 C65 178.7(4) . . . . ?
O1 C8 C71 C72 -129.8(3) . . . . ?
C7 C8 C71 C72 46.3(6) . . . . ?
O1 C8 C71 C76 43.6(4) . . . . ?
C7 C8 C71 C76 -140.3(4) . . . . ?
C76 C71 C72 C73 3.3(6) . . . . ?
C8 C71 C72 C73 176.7(4) . . . . ?
C71 C72 C73 C74 -1.5(6) . . . . ?
C72 C73 C74 C75 -0.2(7) . . . . ?
C73 C74 C75 C76 0.2(6) . . . . ?
C74 C75 C76 C71 1.6(6) . . . . ?
C72 C71 C76 C75 -3.3(5) . . . . ?
C8 C71 C76 C75 -176.9(3) . . . . ?
O2 C9 C81 C86 -132.6(3) . . . . ?
O1 C9 C81 C86 -13.9(5) . . . . ?
C6 C9 C81 C86 101.1(4) . . . . ?
O2 C9 C81 C82 46.5(4) . . . . ?
O1 C9 C81 C82 165.2(3) . . . . ?
C6 C9 C81 C82 -79.8(4) . . . . ?
C86 C81 C82 C83 -1.1(5) . . . . ?
C9 C81 C82 C83 179.7(3) . . . . ?
C81 C82 C83 C84 0.4(6) . . . . ?
C82 C83 C84 C85 0.8(6) . . . . ?
C83 C84 C85 C86 -1.2(6) . . . . ?
C84 C85 C86 C81 0.5(6) . . . . ?
C82 C81 C86 C85 0.7(5) . . . . ?
C9 C81 C86 C85 179.8(3) . . . . ?
C96 C91 C92 C93 -1(5) . . . . ?
C91 C92 C93 C94 11(4) . . . . ?
C92 C93 C94 C95 -12(3) . . . . ?
C93 C94 C95 C96 6(4) . . . . ?
C92 C91 C96 C95 -5(5) . . . . ?
C94 C95 C96 C91 3(4) . . . . ?
C96A C91A C92A C93A 4(3) . . . . ?
C91A C92A C93A C94A 2(3) . . . . ?
C92A C93A C94A C95A -6.0(19) . . . . ?
C93A C94A C95A C96A 4.5(18) . . . . ?
C92A C91A C96A C95A -5(3) . . . . ?
C94A C95A C96A C91A 1(3) . . . . ?
C106 C101 C102 C103 2.0(14) . . . . ?
C101 C102 C103 C104 -2.5(12) . . . . ?
C102 C103 C104 C105 1.5(11) . . . . ?
C103 C104 C105 C106 -0.1(11) . . . . ?
C104 C105 C106 C101 -0.4(13) . . . . ?
C102 C101 C106 C105 -0.6(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_erk8807
_database_code_depnum_ccdc_archive 'CCDC 1812417'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
'Organisch-Chemisches Institut, WWU University of M?nster'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H67 B F15 O4 P'
_chemical_formula_weight         1238.97

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   14.2529(2)
_cell_length_b                   26.1834(3)
_cell_length_c                   19.6681(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.608(1)
_cell_angle_gamma                90.00
_cell_volume                     6996.04(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16132
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9740
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67036
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12193
_reflns_number_gt                10268
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP-SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 
 A disordered toluene molecule was found in the asymmetrical unit and could
 not be satisfactorily refined. The program SQUEEZE (A. L. Spek (2015) Acta 
 Cryst., C71, 9-18) was therefore used to remove mathematically the 
 effect of the solvent.

;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 587 133 ' '
2 0.003 0.041 0.422 34 1 ' '
3 -0.003 0.959 0.578 34 1 ' '
4 0.500 0.500 0.500 583 133 ' '
5 0.499 0.463 0.920 32 1 ' '
6 0.501 0.537 0.080 32 1 ' '


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0613P)²+2.1679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12193
_refine_ls_number_parameters     862
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.08829(3) 0.611864(15) 0.69294(2) 0.02787(11) Uani 1 1 d . . .
O1 O 0.02222(8) 0.47752(4) 0.75837(6) 0.0313(2) Uani 1 1 d . . .
O2 O 0.17315(8) 0.51620(4) 0.78381(6) 0.0330(3) Uani 1 1 d . . .
O3 O -0.22315(9) 0.54235(5) 0.73955(7) 0.0456(3) Uani 1 1 d . . .
O4 O -0.07747(8) 0.55184(4) 0.82301(6) 0.0343(3) Uani 1 1 d . . .
C1 C 0.00401(13) 0.61901(6) 0.60240(8) 0.0350(4) Uani 1 1 d . . .
H1A H 0.0288 0.6458 0.5767 0.042 Uiso 1 1 calc R . .
H1B H 0.0003 0.5865 0.5760 0.042 Uiso 1 1 calc R . .
C2 C -0.09794(13) 0.63356(7) 0.60587(9) 0.0391(4) Uani 1 1 d . . .
H2A H -0.0928 0.6659 0.6329 0.047 Uiso 1 1 calc R . .
H2B H -0.1414 0.6399 0.5568 0.047 Uiso 1 1 calc R . .
C3 C -0.14489(12) 0.59367(7) 0.64027(9) 0.0363(4) Uani 1 1 d . . .
H3 H -0.2097 0.6043 0.6456 0.044 Uiso 1 1 calc R . .
C4 C -0.13680(13) 0.53781(7) 0.62870(9) 0.0373(4) Uani 1 1 d . . .
H4A H -0.0966 0.5268 0.5982 0.045 Uiso 1 1 calc R . .
H4B H -0.1955 0.5164 0.6248 0.045 Uiso 1 1 calc R . .
C5 C 0.02825(11) 0.56157(6) 0.72468(8) 0.0274(3) Uani 1 1 d . . .
C6 C -0.08283(11) 0.56049(6) 0.70184(8) 0.0305(3) Uani 1 1 d . . .
C7 C 0.07473(11) 0.51745(6) 0.75506(8) 0.0276(3) Uani 1 1 d . . .
C8 C 0.22899(14) 0.47841(7) 0.75921(11) 0.0438(4) Uani 1 1 d . . .
H8A H 0.1913 0.4465 0.7486 0.066 Uiso 1 1 calc R . .
H8B H 0.2915 0.4722 0.7964 0.066 Uiso 1 1 calc R . .
H8C H 0.2421 0.4908 0.7159 0.066 Uiso 1 1 calc R . .
C9 C -0.13559(12) 0.55025(6) 0.75569(9) 0.0332(4) Uani 1 1 d . . .
C10 C -0.12666(14) 0.54373(7) 0.87684(10) 0.0424(4) Uani 1 1 d . . .
H10A H -0.1772 0.5700 0.8722 0.064 Uiso 1 1 calc R . .
H10B H -0.0784 0.5458 0.9244 0.064 Uiso 1 1 calc R . .
H10C H -0.1575 0.5099 0.8703 0.064 Uiso 1 1 calc R . .
C11 C 0.09055(12) 0.67876(6) 0.72458(8) 0.0317(3) Uani 1 1 d . . .
C12 C 0.13548(12) 0.71542(6) 0.69066(9) 0.0360(4) Uani 1 1 d . . .
C13 C 0.14071(14) 0.76584(7) 0.71348(11) 0.0444(4) Uani 1 1 d . . .
H13 H 0.1713 0.7901 0.6912 0.053 Uiso 1 1 calc R . .
C14 C 0.10374(14) 0.78259(7) 0.76696(11) 0.0462(4) Uani 1 1 d . A .
C15 C 0.05813(13) 0.74679(7) 0.79760(10) 0.0427(4) Uani 1 1 d . . .
H15 H 0.0310 0.7576 0.8338 0.051 Uiso 1 1 calc R . .
C16 C 0.04998(12) 0.69555(6) 0.77796(9) 0.0338(4) Uani 1 1 d . . .
C17 C 0.18216(13) 0.70452(7) 0.63162(9) 0.0401(4) Uani 1 1 d . . .
H17 H 0.1731 0.6673 0.6198 0.048 Uiso 1 1 calc R . .
C18 C 0.13160(17) 0.73454(8) 0.56345(11) 0.0536(5) Uani 1 1 d . . .
H18A H 0.1411 0.7712 0.5730 0.080 Uiso 1 1 calc R . .
H18B H 0.0610 0.7268 0.5479 0.080 Uiso 1 1 calc R . .
H18C H 0.1603 0.7249 0.5259 0.080 Uiso 1 1 calc R . .
C19 C 0.29279(14) 0.71531(8) 0.65621(11) 0.0501(5) Uani 1 1 d . . .
H19A H 0.3211 0.7056 0.6184 0.075 Uiso 1 1 calc R . .
H19B H 0.3242 0.6954 0.6993 0.075 Uiso 1 1 calc R . .
H19C H 0.3040 0.7518 0.6667 0.075 Uiso 1 1 calc R . .
C20 C 0.11652(18) 0.83763(8) 0.79284(15) 0.0682(7) Uani 1 1 d DU . .
H20 H 0.1285 0.8576 0.7529 0.082 Uiso 0.337(6) 1 calc PR A 1
H20A H 0.0816 0.8398 0.8299 0.082 Uiso 0.663(6) 1 calc PR A 2
C21 C 0.2053(10) 0.8457(7) 0.8546(8) 0.120(6) Uani 0.337(6) 1 d PDU A 1
H21A H 0.2031 0.8228 0.8935 0.181 Uiso 0.337(6) 1 calc PR A 1
H21B H 0.2072 0.8812 0.8706 0.181 Uiso 0.337(6) 1 calc PR A 1
H21C H 0.2642 0.8383 0.8405 0.181 Uiso 0.337(6) 1 calc PR A 1
C22 C 0.0317(6) 0.8599(3) 0.8040(5) 0.081(3) Uani 0.337(6) 1 d PDU A 1
H22A H 0.0381 0.8971 0.8050 0.121 Uiso 0.337(6) 1 calc PR A 1
H22B H 0.0250 0.8479 0.8495 0.121 Uiso 0.337(6) 1 calc PR A 1
H22C H -0.0268 0.8499 0.7651 0.121 Uiso 0.337(6) 1 calc PR A 1
C21A C 0.2226(3) 0.8489(2) 0.8318(2) 0.0543(11) Uani 0.663(6) 1 d PDU A 2
H21D H 0.2288 0.8841 0.8493 0.081 Uiso 0.663(6) 1 calc PR A 2
H21E H 0.2622 0.8444 0.7993 0.081 Uiso 0.663(6) 1 calc PR A 2
H21F H 0.2459 0.8254 0.8722 0.081 Uiso 0.663(6) 1 calc PR A 2
C22A C 0.0726(3) 0.87570(13) 0.7419(2) 0.0778(15) Uani 0.663(6) 1 d PDU A 2
H22D H 0.0012 0.8703 0.7248 0.117 Uiso 0.663(6) 1 calc PR A 2
H22E H 0.0995 0.8736 0.7017 0.117 Uiso 0.663(6) 1 calc PR A 2
H22F H 0.0866 0.9095 0.7641 0.117 Uiso 0.663(6) 1 calc PR A 2
C23 C -0.00378(13) 0.66133(6) 0.81635(9) 0.0356(4) Uani 1 1 d . . .
H23 H 0.0018 0.6253 0.8011 0.043 Uiso 1 1 calc R . .
C24 C 0.04101(15) 0.66384(8) 0.89765(10) 0.0480(5) Uani 1 1 d . . .
H24A H 0.1118 0.6569 0.9106 0.072 Uiso 1 1 calc R . .
H24B H 0.0094 0.6383 0.9199 0.072 Uiso 1 1 calc R . .
H24C H 0.0305 0.6980 0.9145 0.072 Uiso 1 1 calc R . .
C25 C -0.11284(13) 0.67515(7) 0.79497(11) 0.0446(4) Uani 1 1 d . . .
H25A H -0.1203 0.7102 0.8101 0.067 Uiso 1 1 calc R . .
H25B H -0.1472 0.6516 0.8180 0.067 Uiso 1 1 calc R . .
H25C H -0.1410 0.6726 0.7431 0.067 Uiso 1 1 calc R . .
C31 C 0.21739(12) 0.59581(6) 0.70279(8) 0.0312(3) Uani 1 1 d . B .
C33 C 0.35215(14) 0.57016(7) 0.65949(10) 0.0436(4) Uani 1 1 d . B .
H33 H 0.3748 0.5579 0.6218 0.052 Uiso 1 1 calc R . .
C34 C 0.42062(13) 0.57980(7) 0.72485(10) 0.0419(4) Uani 1 1 d . B .
C35 C 0.38541(13) 0.59651(7) 0.77931(10) 0.0402(4) Uani 1 1 d . . .
H35 H 0.4315 0.6028 0.8248 0.048 Uiso 1 1 calc R . .
C36 C 0.28611(12) 0.60452(6) 0.77092(9) 0.0322(3) Uani 1 1 d . . .
C32 C 0.25127(13) 0.57758(7) 0.64640(9) 0.0410(4) Uani 1 1 d D . .
C37 C 0.1851(3) 0.57019(17) 0.56892(19) 0.0406(9) Uani 0.704(6) 1 d PDU B 1
H37 H 0.1311 0.5960 0.5600 0.049 Uiso 0.704(6) 1 calc PR B 1
C38 C 0.1375(3) 0.51750(14) 0.56220(18) 0.0630(12) Uani 0.704(6) 1 d PDU B 1
H38A H 0.0900 0.5138 0.5146 0.094 Uiso 0.704(6) 1 calc PR B 1
H38B H 0.1034 0.5137 0.5984 0.094 Uiso 0.704(6) 1 calc PR B 1
H38C H 0.1884 0.4911 0.5693 0.094 Uiso 0.704(6) 1 calc PR B 1
C39 C 0.2365(3) 0.57775(19) 0.51138(19) 0.0639(11) Uani 0.704(6) 1 d PDU B 1
H39A H 0.2842 0.5502 0.5146 0.096 Uiso 0.704(6) 1 calc PR B 1
H39B H 0.2707 0.6107 0.5186 0.096 Uiso 0.704(6) 1 calc PR B 1
H39C H 0.1874 0.5772 0.4641 0.096 Uiso 0.704(6) 1 calc PR B 1
C37A C 0.1841(7) 0.5473(4) 0.5814(5) 0.046(2) Uani 0.296(6) 1 d PDU B 2
H37A H 0.1159 0.5465 0.5855 0.056 Uiso 0.296(6) 1 calc PR B 2
C38A C 0.2140(7) 0.4928(3) 0.5711(4) 0.059(2) Uani 0.296(6) 1 d PDU B 2
H38D H 0.1616 0.4764 0.5333 0.089 Uiso 0.296(6) 1 calc PR B 2
H38E H 0.2249 0.4738 0.6157 0.089 Uiso 0.296(6) 1 calc PR B 2
H38F H 0.2749 0.4932 0.5576 0.089 Uiso 0.296(6) 1 calc PR B 2
C39A C 0.1825(11) 0.5789(4) 0.5163(6) 0.073(3) Uani 0.296(6) 1 d PDU B 2
H39D H 0.2500 0.5836 0.5146 0.109 Uiso 0.296(6) 1 calc PR B 2
H39E H 0.1530 0.6123 0.5193 0.109 Uiso 0.296(6) 1 calc PR B 2
H39F H 0.1436 0.5612 0.4731 0.109 Uiso 0.296(6) 1 calc PR B 2
C40 C 0.52922(14) 0.57105(8) 0.73612(12) 0.0521(5) Uani 1 1 d DU . .
H40 H 0.5395 0.5665 0.6884 0.062 Uiso 0.807(8) 1 calc PR C 1
H40A H 0.5266 0.5463 0.6969 0.062 Uiso 0.193(8) 1 calc PR C 2
C41 C 0.5925(2) 0.61618(12) 0.7739(3) 0.0811(16) Uani 0.807(8) 1 d PDU C 1
H41A H 0.6604 0.6114 0.7731 0.122 Uiso 0.807(8) 1 calc PR C 1
H41B H 0.5914 0.6179 0.8234 0.122 Uiso 0.807(8) 1 calc PR C 1
H41C H 0.5661 0.6480 0.7492 0.122 Uiso 0.807(8) 1 calc PR C 1
C42 C 0.5628(3) 0.52259(13) 0.7794(2) 0.0563(9) Uani 0.807(8) 1 d PDU C 1
H42A H 0.6329 0.5170 0.7858 0.084 Uiso 0.807(8) 1 calc PR C 1
H42B H 0.5248 0.4934 0.7540 0.084 Uiso 0.807(8) 1 calc PR C 1
H42C H 0.5521 0.5261 0.8261 0.084 Uiso 0.807(8) 1 calc PR C 1
C41A C 0.5658(11) 0.6171(5) 0.7091(12) 0.084(5) Uani 0.193(8) 1 d PDU C 2
H41D H 0.5500 0.6474 0.7327 0.126 Uiso 0.193(8) 1 calc PR C 2
H41E H 0.5345 0.6199 0.6575 0.126 Uiso 0.193(8) 1 calc PR C 2
H41F H 0.6373 0.6146 0.7191 0.126 Uiso 0.193(8) 1 calc PR C 2
C42A C 0.5802(17) 0.5408(10) 0.7983(11) 0.096(7) Uani 0.193(8) 1 d PDU C 2
H42D H 0.6082 0.5634 0.8390 0.144 Uiso 0.193(8) 1 calc PR C 2
H42E H 0.6331 0.5212 0.7882 0.144 Uiso 0.193(8) 1 calc PR C 2
H42F H 0.5336 0.5172 0.8096 0.144 Uiso 0.193(8) 1 calc PR C 2
C43 C 0.26097(12) 0.62124(7) 0.83735(9) 0.0355(4) Uani 1 1 d . . .
H43 H 0.1877 0.6207 0.8263 0.043 Uiso 1 1 calc R . .
C44 C 0.30510(14) 0.58586(8) 0.90159(9) 0.0456(4) Uani 1 1 d . . .
H44A H 0.2869 0.5504 0.8877 0.068 Uiso 1 1 calc R . .
H44B H 0.2795 0.5955 0.9408 0.068 Uiso 1 1 calc R . .
H44C H 0.3770 0.5891 0.9172 0.068 Uiso 1 1 calc R . .
C45 C 0.29651(14) 0.67596(7) 0.85865(10) 0.0465(4) Uani 1 1 d . . .
H45A H 0.2755 0.6867 0.8995 0.070 Uiso 1 1 calc R . .
H45B H 0.2682 0.6990 0.8184 0.070 Uiso 1 1 calc R . .
H45C H 0.3685 0.6771 0.8716 0.070 Uiso 1 1 calc R . .
B1 B 0.03772(14) 0.42704(7) 0.79859(10) 0.0308(4) Uani 1 1 d . . .
C51 C -0.06472(12) 0.41982(6) 0.82030(9) 0.0320(3) Uani 1 1 d . . .
F52 F 0.00638(8) 0.39932(4) 0.94330(5) 0.0467(3) Uani 1 1 d . . .
C52 C -0.07419(13) 0.40716(6) 0.88661(9) 0.0362(4) Uani 1 1 d . . .
F53 F -0.16666(9) 0.38934(5) 0.96536(6) 0.0561(3) Uani 1 1 d . . .
C53 C -0.16342(14) 0.40120(7) 0.89978(10) 0.0413(4) Uani 1 1 d . . .
F54 F -0.33659(8) 0.40356(5) 0.85835(7) 0.0572(3) Uani 1 1 d . . .
C54 C -0.24951(13) 0.40781(7) 0.84554(10) 0.0424(4) Uani 1 1 d . . .
F55 F -0.32883(8) 0.42423(5) 0.72420(6) 0.0533(3) Uani 1 1 d . . .
C55 C -0.24499(13) 0.41885(7) 0.77855(10) 0.0403(4) Uani 1 1 d . . .
F56 F -0.15699(7) 0.43304(4) 0.69894(5) 0.0400(2) Uani 1 1 d . . .
C56 C -0.15473(12) 0.42403(6) 0.76731(9) 0.0343(4) Uani 1 1 d . . .
C61 C 0.03449(12) 0.38060(6) 0.74119(8) 0.0320(3) Uani 1 1 d . . .
F62 F 0.03697(9) 0.43181(4) 0.64159(5) 0.0514(3) Uani 1 1 d . . .
C62 C 0.03008(13) 0.38552(6) 0.67029(9) 0.0386(4) Uani 1 1 d . . .
F63 F 0.01875(11) 0.35268(5) 0.55599(6) 0.0688(4) Uani 1 1 d . . .
C63 C 0.01934(15) 0.34471(8) 0.62397(9) 0.0463(4) Uani 1 1 d . . .
F64 F -0.00013(11) 0.25617(5) 0.60274(6) 0.0685(4) Uani 1 1 d . . .
C64 C 0.01063(15) 0.29615(7) 0.64693(10) 0.0473(5) Uani 1 1 d . . .
F65 F 0.00114(9) 0.24162(4) 0.73952(6) 0.0589(3) Uani 1 1 d . . .
C65 C 0.01266(14) 0.28888(6) 0.71638(10) 0.0431(4) Uani 1 1 d . . .
F66 F 0.02973(8) 0.32056(4) 0.82964(5) 0.0442(2) Uani 1 1 d . . .
C66 C 0.02524(12) 0.33029(6) 0.76133(9) 0.0355(4) Uani 1 1 d . . .
C71 C 0.13870(12) 0.42779(6) 0.86763(8) 0.0318(3) Uani 1 1 d . . .
F72 F 0.22054(8) 0.35865(4) 0.83066(6) 0.0473(3) Uani 1 1 d . . .
C72 C 0.21931(13) 0.39615(6) 0.87804(9) 0.0357(4) Uani 1 1 d . . .
F73 F 0.38159(8) 0.36874(5) 0.93878(7) 0.0632(3) Uani 1 1 d . . .
C73 C 0.30559(14) 0.40051(7) 0.93360(10) 0.0434(4) Uani 1 1 d . . .
F74 F 0.39693(9) 0.44280(5) 1.03815(6) 0.0636(3) Uani 1 1 d . . .
C74 C 0.31365(14) 0.43790(7) 0.98389(9) 0.0436(4) Uani 1 1 d . . .
F75 F 0.24265(8) 0.50717(4) 1.02619(5) 0.0521(3) Uani 1 1 d . . .
C75 C 0.23550(13) 0.47032(7) 0.97733(9) 0.0388(4) Uani 1 1 d . . .
F76 F 0.07937(8) 0.49871(4) 0.91642(5) 0.0459(3) Uani 1 1 d . . .
C76 C 0.15186(12) 0.46476(6) 0.92030(9) 0.0349(4) Uani 1 1 d . . .
C81 C -0.1914(2) 0.73843(11) 0.94645(14) 0.0722(7) Uani 1 1 d U . .
C82 C -0.1139(2) 0.76649(14) 0.98536(17) 0.0875(8) Uani 1 1 d U . .
H82 H -0.0685 0.7515 1.0261 0.105 Uiso 1 1 calc R . .
C83 C -0.0989(3) 0.81637(16) 0.9677(2) 0.1149(12) Uani 1 1 d U . .
H83 H -0.0447 0.8356 0.9963 0.138 Uiso 1 1 calc R . .
C84 C -0.1650(3) 0.83774(14) 0.9069(2) 0.1076(11) Uani 1 1 d U . .
H84 H -0.1555 0.8718 0.8937 0.129 Uiso 1 1 calc R . .
C85 C -0.2408(3) 0.81107(13) 0.86751(18) 0.0947(9) Uani 1 1 d U . .
H85 H -0.2856 0.8256 0.8260 0.114 Uiso 1 1 calc R . .
C86 C -0.2540(2) 0.76097(12) 0.88798(15) 0.0817(8) Uani 1 1 d U . .
H86 H -0.3089 0.7420 0.8599 0.098 Uiso 1 1 calc R . .
C87 C -0.2068(3) 0.68539(11) 0.9671(2) 0.1025(11) Uani 1 1 d U . .
H87A H -0.1524 0.6638 0.9633 0.154 Uiso 1 1 calc R . .
H87B H -0.2690 0.6723 0.9353 0.154 Uiso 1 1 calc R . .
H87C H -0.2091 0.6850 1.0164 0.154 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C5 1.7831(15) . ?
P1 C1 1.8317(16) . ?
P1 C31 1.8395(16) . ?
P1 C11 1.8559(16) . ?
O1 C7 1.2988(18) . ?
O1 B1 1.522(2) . ?
O2 C7 1.3450(19) . ?
O2 C8 1.442(2) . ?
O3 C9 1.209(2) . ?
O4 C9 1.333(2) . ?
O4 C10 1.4513(19) . ?
C1 C2 1.524(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.507(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.490(2) . ?
C3 C6 1.535(2) . ?
C3 H3 1.0000 . ?
C4 C6 1.531(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.375(2) . ?
C5 C6 1.510(2) . ?
C6 C9 1.497(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.413(2) . ?
C11 C12 1.427(2) . ?
C12 C13 1.389(3) . ?
C12 C17 1.530(2) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 C20 1.521(3) . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 C23 1.520(2) . ?
C17 C19 1.529(3) . ?
C17 C18 1.533(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22A 1.418(4) . ?
C20 C22 1.418(7) . ?
C20 C21 1.480(11) . ?
C20 C21A 1.503(5) . ?
C20 H20 1.0000 . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C25 1.526(2) . ?
C23 C24 1.533(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C36 1.419(2) . ?
C31 C32 1.419(2) . ?
C33 C34 1.382(3) . ?
C33 C32 1.396(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 C40 1.513(2) . ?
C35 C36 1.390(2) . ?
C35 H35 0.9500 . ?
C36 C43 1.520(2) . ?
C32 C37 1.542(4) . ?
C32 C37A 1.563(9) . ?
C37 C38 1.526(5) . ?
C37 C39 1.535(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37A C39A 1.518(10) . ?
C37A C38A 1.519(9) . ?
C37A H37A 1.0000 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 C42A 1.454(13) . ?
C40 C41A 1.475(11) . ?
C40 C42 1.522(4) . ?
C40 C41 1.535(4) . ?
C40 H40 1.0000 . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 C45 1.535(3) . ?
C43 C44 1.539(2) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
B1 C61 1.650(2) . ?
B1 C51 1.651(2) . ?
B1 C71 1.653(2) . ?
C51 C56 1.391(2) . ?
C51 C52 1.391(2) . ?
F52 C52 1.353(2) . ?
C52 C53 1.381(3) . ?
F53 C53 1.341(2) . ?
C53 C54 1.372(3) . ?
F54 C54 1.344(2) . ?
C54 C55 1.369(3) . ?
F55 C55 1.348(2) . ?
C55 C56 1.376(2) . ?
F56 C56 1.3559(19) . ?
C61 C62 1.383(2) . ?
C61 C66 1.393(2) . ?
F62 C62 1.353(2) . ?
C62 C63 1.382(3) . ?
F63 C63 1.351(2) . ?
C63 C64 1.368(3) . ?
F64 C64 1.339(2) . ?
C64 C65 1.371(3) . ?
F65 C65 1.346(2) . ?
C65 C66 1.376(2) . ?
F66 C66 1.3499(19) . ?
C71 C72 1.380(2) . ?
C71 C76 1.389(2) . ?
F72 C72 1.3576(19) . ?
C72 C73 1.381(3) . ?
F73 C73 1.345(2) . ?
C73 C74 1.372(3) . ?
F74 C74 1.341(2) . ?
C74 C75 1.375(3) . ?
F75 C75 1.344(2) . ?
C75 C76 1.375(2) . ?
F76 C76 1.3474(19) . ?
C81 C82 1.354(4) . ?
C81 C86 1.359(4) . ?
C81 C87 1.482(4) . ?
C82 C83 1.385(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.396(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.322(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.401(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 P1 C1 99.95(7) . . ?
C5 P1 C31 111.41(7) . . ?
C1 P1 C31 117.82(8) . . ?
C5 P1 C11 122.76(7) . . ?
C1 P1 C11 99.75(7) . . ?
C31 P1 C11 105.37(7) . . ?
C7 O1 B1 136.89(13) . . ?
C7 O2 C8 119.14(13) . . ?
C9 O4 C10 115.33(13) . . ?
C2 C1 P1 109.63(11) . . ?
C2 C1 H1A 109.7 . . ?
P1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 C1 113.94(14) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 123.12(16) . . ?
C4 C3 C6 60.80(11) . . ?
C2 C3 C6 121.23(14) . . ?
C4 C3 H3 113.9 . . ?
C2 C3 H3 113.9 . . ?
C6 C3 H3 113.9 . . ?
C3 C4 C6 61.05(11) . . ?
C3 C4 H4A 117.7 . . ?
C6 C4 H4A 117.7 . . ?
C3 C4 H4B 117.7 . . ?
C6 C4 H4B 117.7 . . ?
H4A C4 H4B 114.8 . . ?
C7 C5 C6 115.95(13) . . ?
C7 C5 P1 123.61(12) . . ?
C6 C5 P1 118.74(11) . . ?
C9 C6 C5 119.92(13) . . ?
C9 C6 C4 112.22(14) . . ?
C5 C6 C4 118.07(14) . . ?
C9 C6 C3 111.51(13) . . ?
C5 C6 C3 121.76(14) . . ?
C4 C6 C3 58.16(11) . . ?
O1 C7 O2 120.18(13) . . ?
O1 C7 C5 119.27(14) . . ?
O2 C7 C5 120.48(13) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 O4 123.22(15) . . ?
O3 C9 C6 122.99(15) . . ?
O4 C9 C6 113.77(13) . . ?
O4 C10 H10A 109.5 . . ?
O4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 118.72(15) . . ?
C16 C11 P1 124.98(12) . . ?
C12 C11 P1 116.29(12) . . ?
C13 C12 C11 118.44(16) . . ?
C13 C12 C17 115.44(15) . . ?
C11 C12 C17 126.10(15) . . ?
C14 C13 C12 123.48(17) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 C13 117.10(17) . . ?
C15 C14 C20 121.48(19) . . ?
C13 C14 C20 121.38(19) . . ?
C14 C15 C16 123.01(17) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C11 119.19(16) . . ?
C15 C16 C23 116.29(15) . . ?
C11 C16 C23 124.52(14) . . ?
C19 C17 C12 111.66(15) . . ?
C19 C17 C18 110.41(15) . . ?
C12 C17 C18 111.77(16) . . ?
C19 C17 H17 107.6 . . ?
C12 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
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 . . ?
C22A C20 C22 66.7(4) . . ?
C22A C20 C21 124.4(8) . . ?
C22 C20 C21 111.9(8) . . ?
C22A C20 C21A 112.6(3) . . ?
C22 C20 C21A 127.9(4) . . ?
C21 C20 C21A 22.4(7) . . ?
C22A C20 C14 116.6(3) . . ?
C22 C20 C14 114.8(4) . . ?
C21 C20 C14 113.3(7) . . ?
C21A C20 C14 110.9(3) . . ?
C22A C20 H20 38.9 . . ?
C22 C20 H20 105.3 . . ?
C21 C20 H20 105.3 . . ?
C21A C20 H20 85.0 . . ?
C14 C20 H20 105.3 . . ?
C22A C20 H20A 105.2 . . ?
C22 C20 H20A 39.5 . . ?
C21 C20 H20A 83.4 . . ?
C21A C20 H20A 105.2 . . ?
C14 C20 H20A 105.2 . . ?
H20 C20 H20A 141.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C16 C23 C25 110.37(14) . . ?
C16 C23 C24 112.29(15) . . ?
C25 C23 C24 110.20(14) . . ?
C16 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C36 C31 C32 119.41(15) . . ?
C36 C31 P1 116.46(12) . . ?
C32 C31 P1 124.08(13) . . ?
C34 C33 C32 122.99(16) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C35 117.27(16) . . ?
C33 C34 C40 120.79(17) . . ?
C35 C34 C40 121.92(18) . . ?
C34 C35 C36 123.38(17) . . ?
C34 C35 H35 118.3 . . ?
C36 C35 H35 118.3 . . ?
C35 C36 C31 118.36(15) . . ?
C35 C36 C43 115.95(15) . . ?
C31 C36 C43 125.67(14) . . ?
C33 C32 C31 118.54(16) . . ?
C33 C32 C37 116.9(2) . . ?
C31 C32 C37 124.3(2) . . ?
C33 C32 C37A 115.0(4) . . ?
C31 C32 C37A 122.8(4) . . ?
C37 C32 C37A 24.2(3) . . ?
C38 C37 C39 110.6(3) . . ?
C38 C37 C32 108.8(3) . . ?
C39 C37 C32 115.3(3) . . ?
C38 C37 H37 107.3 . . ?
C39 C37 H37 107.3 . . ?
C32 C37 H37 107.3 . . ?
C39A C37A C38A 109.4(7) . . ?
C39A C37A C32 105.2(7) . . ?
C38A C37A C32 117.3(7) . . ?
C39A C37A H37A 108.2 . . ?
C38A C37A H37A 108.2 . . ?
C32 C37A H37A 108.2 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C42A C40 C41A 127.4(11) . . ?
C42A C40 C34 115.8(10) . . ?
C41A C40 C34 106.3(6) . . ?
C42A C40 C42 23.5(11) . . ?
C41A C40 C42 142.9(6) . . ?
C34 C40 C42 110.0(2) . . ?
C42A C40 C41 86.7(11) . . ?
C41A C40 C41 47.5(8) . . ?
C34 C40 C41 112.31(18) . . ?
C42 C40 C41 109.4(3) . . ?
C42A C40 H40 123.1 . . ?
C41A C40 H40 65.9 . . ?
C34 C40 H40 108.3 . . ?
C42 C40 H40 108.3 . . ?
C41 C40 H40 108.3 . . ?
C42A C40 H40A 100.8 . . ?
C41A C40 H40A 100.8 . . ?
C34 C40 H40A 100.8 . . ?
C42 C40 H40A 79.8 . . ?
C41 C40 H40A 138.8 . . ?
H40 C40 H40A 35.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
C40 C41A H41D 109.5 . . ?
C40 C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40 C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40 C42A H42D 109.5 . . ?
C40 C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40 C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C36 C43 C45 111.05(14) . . ?
C36 C43 C44 112.85(14) . . ?
C45 C43 C44 108.57(14) . . ?
C36 C43 H43 108.1 . . ?
C45 C43 H43 108.1 . . ?
C44 C43 H43 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 B1 C61 108.34(12) . . ?
O1 B1 C51 103.49(12) . . ?
C61 B1 C51 104.40(13) . . ?
O1 B1 C71 111.72(13) . . ?
C61 B1 C71 114.06(13) . . ?
C51 B1 C71 114.03(13) . . ?
C56 C51 C52 113.09(15) . . ?
C56 C51 B1 118.97(14) . . ?
C52 C51 B1 127.86(15) . . ?
F52 C52 C53 115.37(15) . . ?
F52 C52 C51 120.66(15) . . ?
C53 C52 C51 123.96(16) . . ?
F53 C53 C54 119.62(16) . . ?
F53 C53 C52 120.54(17) . . ?
C54 C53 C52 119.84(16) . . ?
F54 C54 C55 120.86(17) . . ?
F54 C54 C53 120.23(17) . . ?
C55 C54 C53 118.91(16) . . ?
F55 C55 C54 119.77(16) . . ?
F55 C55 C56 120.65(16) . . ?
C54 C55 C56 119.58(16) . . ?
F56 C56 C55 115.68(15) . . ?
F56 C56 C51 119.78(15) . . ?
C55 C56 C51 124.53(16) . . ?
C62 C61 C66 113.30(15) . . ?
C62 C61 B1 127.20(14) . . ?
C66 C61 B1 119.17(14) . . ?
F62 C62 C63 115.15(15) . . ?
F62 C62 C61 121.15(15) . . ?
C63 C62 C61 123.69(16) . . ?
F63 C63 C64 119.76(16) . . ?
F63 C63 C62 119.95(17) . . ?
C64 C63 C62 120.28(17) . . ?
F64 C64 C63 121.09(18) . . ?
F64 C64 C65 120.12(18) . . ?
C63 C64 C65 118.78(16) . . ?
F65 C65 C64 119.79(16) . . ?
F65 C65 C66 120.86(17) . . ?
C64 C65 C66 119.35(17) . . ?
F66 C66 C65 116.63(15) . . ?
F66 C66 C61 118.79(14) . . ?
C65 C66 C61 124.57(16) . . ?
C72 C71 C76 112.90(15) . . ?
C72 C71 B1 126.41(14) . . ?
C76 C71 B1 120.56(14) . . ?
F72 C72 C71 121.01(15) . . ?
F72 C72 C73 114.18(15) . . ?
C71 C72 C73 124.75(16) . . ?
F73 C73 C74 119.80(16) . . ?
F73 C73 C72 120.86(16) . . ?
C74 C73 C72 119.34(16) . . ?
F74 C74 C73 120.21(17) . . ?
F74 C74 C75 120.83(17) . . ?
C73 C74 C75 118.96(16) . . ?
F75 C75 C74 119.48(16) . . ?
F75 C75 C76 121.25(16) . . ?
C74 C75 C76 119.27(16) . . ?
F76 C76 C75 115.91(14) . . ?
F76 C76 C71 119.31(15) . . ?
C75 C76 C71 124.77(16) . . ?
C82 C81 C86 117.2(3) . . ?
C82 C81 C87 121.1(3) . . ?
C86 C81 C87 121.7(3) . . ?
C81 C82 C83 122.1(3) . . ?
C81 C82 H82 118.9 . . ?
C83 C82 H82 118.9 . . ?
C82 C83 C84 118.5(4) . . ?
C82 C83 H83 120.8 . . ?
C84 C83 H83 120.8 . . ?
C85 C84 C83 120.7(3) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C85 C86 118.9(3) . . ?
C84 C85 H85 120.6 . . ?
C86 C85 H85 120.6 . . ?
C81 C86 C85 122.6(3) . . ?
C81 C86 H86 118.7 . . ?
C85 C86 H86 118.7 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 P1 C1 C2 60.68(13) . . . . ?
C31 P1 C1 C2 -178.55(11) . . . . ?
C11 P1 C1 C2 -65.30(13) . . . . ?
P1 C1 C2 C3 -62.76(17) . . . . ?
C1 C2 C3 C4 -39.2(2) . . . . ?
C1 C2 C3 C6 34.2(2) . . . . ?
C2 C3 C4 C6 110.15(18) . . . . ?
C1 P1 C5 C7 127.62(13) . . . . ?
C31 P1 C5 C7 2.33(15) . . . . ?
C11 P1 C5 C7 -123.89(13) . . . . ?
C1 P1 C5 C6 -36.87(13) . . . . ?
C31 P1 C5 C6 -162.16(11) . . . . ?
C11 P1 C5 C6 71.62(14) . . . . ?
C7 C5 C6 C9 59.37(19) . . . . ?
P1 C5 C6 C9 -134.97(13) . . . . ?
C7 C5 C6 C4 -83.90(18) . . . . ?
P1 C5 C6 C4 81.76(16) . . . . ?
C7 C5 C6 C3 -151.99(15) . . . . ?
P1 C5 C6 C3 13.7(2) . . . . ?
C3 C4 C6 C9 102.27(15) . . . . ?
C3 C4 C6 C5 -111.79(16) . . . . ?
C4 C3 C6 C9 -103.52(15) . . . . ?
C2 C3 C6 C9 143.33(16) . . . . ?
C4 C3 C6 C5 105.48(17) . . . . ?
C2 C3 C6 C5 -7.7(2) . . . . ?
C2 C3 C6 C4 -113.15(19) . . . . ?
B1 O1 C7 O2 13.0(2) . . . . ?
B1 O1 C7 C5 -164.22(15) . . . . ?
C8 O2 C7 O1 58.41(19) . . . . ?
C8 O2 C7 C5 -124.45(16) . . . . ?
C6 C5 C7 O1 4.0(2) . . . . ?
P1 C5 C7 O1 -160.84(11) . . . . ?
C6 C5 C7 O2 -173.12(13) . . . . ?
P1 C5 C7 O2 22.0(2) . . . . ?
C10 O4 C9 O3 -0.4(2) . . . . ?
C10 O4 C9 C6 178.08(13) . . . . ?
C5 C6 C9 O3 -170.15(15) . . . . ?
C4 C6 C9 O3 -24.9(2) . . . . ?
C3 C6 C9 O3 38.2(2) . . . . ?
C5 C6 C9 O4 11.3(2) . . . . ?
C4 C6 C9 O4 156.58(13) . . . . ?
C3 C6 C9 O4 -140.26(14) . . . . ?
C5 P1 C11 C16 3.06(18) . . . . ?
C1 P1 C11 C16 111.66(15) . . . . ?
C31 P1 C11 C16 -125.77(14) . . . . ?
C5 P1 C11 C12 -175.74(12) . . . . ?
C1 P1 C11 C12 -67.14(14) . . . . ?
C31 P1 C11 C12 55.43(14) . . . . ?
C16 C11 C12 C13 2.4(2) . . . . ?
P1 C11 C12 C13 -178.73(13) . . . . ?
C16 C11 C12 C17 -179.41(16) . . . . ?
P1 C11 C12 C17 -0.5(2) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C17 C12 C13 C14 -179.08(18) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C12 C13 C14 C20 176.48(19) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C20 C14 C15 C16 -176.36(19) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C14 C15 C16 C23 -179.18(17) . . . . ?
C12 C11 C16 C15 -2.3(2) . . . . ?
P1 C11 C16 C15 178.94(13) . . . . ?
C12 C11 C16 C23 177.32(15) . . . . ?
P1 C11 C16 C23 -1.5(2) . . . . ?
C13 C12 C17 C19 62.6(2) . . . . ?
C11 C12 C17 C19 -115.62(19) . . . . ?
C13 C12 C17 C18 -61.6(2) . . . . ?
C11 C12 C17 C18 120.14(19) . . . . ?
C15 C14 C20 C22A -120.5(3) . . . . ?
C13 C14 C20 C22A 62.0(3) . . . . ?
C15 C14 C20 C22 -45.3(5) . . . . ?
C13 C14 C20 C22 137.2(5) . . . . ?
C15 C14 C20 C21 84.9(8) . . . . ?
C13 C14 C20 C21 -92.6(8) . . . . ?
C15 C14 C20 C21A 108.9(3) . . . . ?
C13 C14 C20 C21A -68.6(3) . . . . ?
C15 C16 C23 C25 68.1(2) . . . . ?
C11 C16 C23 C25 -111.53(18) . . . . ?
C15 C16 C23 C24 -55.3(2) . . . . ?
C11 C16 C23 C24 125.09(17) . . . . ?
C5 P1 C31 C36 -82.61(13) . . . . ?
C1 P1 C31 C36 162.76(12) . . . . ?
C11 P1 C31 C36 52.67(14) . . . . ?
C5 P1 C31 C32 99.97(15) . . . . ?
C1 P1 C31 C32 -14.66(18) . . . . ?
C11 P1 C31 C32 -124.76(15) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C32 C33 C34 C40 179.98(18) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C40 C34 C35 C36 -179.47(17) . . . . ?
C34 C35 C36 C31 -0.9(3) . . . . ?
C34 C35 C36 C43 178.05(17) . . . . ?
C32 C31 C36 C35 2.2(2) . . . . ?
P1 C31 C36 C35 -175.32(13) . . . . ?
C32 C31 C36 C43 -176.60(16) . . . . ?
P1 C31 C36 C43 5.8(2) . . . . ?
C34 C33 C32 C31 -0.1(3) . . . . ?
C34 C33 C32 C37 174.2(2) . . . . ?
C34 C33 C32 C37A -159.0(5) . . . . ?
C36 C31 C32 C33 -1.8(3) . . . . ?
P1 C31 C32 C33 175.57(14) . . . . ?
C36 C31 C32 C37 -175.6(2) . . . . ?
P1 C31 C32 C37 1.8(3) . . . . ?
C36 C31 C32 C37A 155.4(4) . . . . ?
P1 C31 C32 C37A -27.3(5) . . . . ?
C33 C32 C37 C38 100.3(3) . . . . ?
C31 C32 C37 C38 -85.8(3) . . . . ?
C37A C32 C37 C38 8.9(10) . . . . ?
C33 C32 C37 C39 -24.5(5) . . . . ?
C31 C32 C37 C39 149.4(3) . . . . ?
C37A C32 C37 C39 -116.0(13) . . . . ?
C33 C32 C37A C39A -81.6(8) . . . . ?
C31 C32 C37A C39A 120.5(7) . . . . ?
C37 C32 C37A C39A 18.8(9) . . . . ?
C33 C32 C37A C38A 40.2(9) . . . . ?
C31 C32 C37A C38A -117.7(7) . . . . ?
C37 C32 C37A C38A 140.7(17) . . . . ?
C33 C34 C40 C42A -129.6(13) . . . . ?
C35 C34 C40 C42A 49.0(13) . . . . ?
C33 C34 C40 C41A 82.8(10) . . . . ?
C35 C34 C40 C41A -98.6(10) . . . . ?
C33 C34 C40 C42 -104.8(3) . . . . ?
C35 C34 C40 C42 73.7(3) . . . . ?
C33 C34 C40 C41 133.0(3) . . . . ?
C35 C34 C40 C41 -48.4(3) . . . . ?
C35 C36 C43 C45 69.87(19) . . . . ?
C31 C36 C43 C45 -111.26(18) . . . . ?
C35 C36 C43 C44 -52.3(2) . . . . ?
C31 C36 C43 C44 126.57(18) . . . . ?
C7 O1 B1 C61 -110.42(18) . . . . ?
C7 O1 B1 C51 139.16(16) . . . . ?
C7 O1 B1 C71 16.1(2) . . . . ?
O1 B1 C51 C56 51.72(18) . . . . ?
C61 B1 C51 C56 -61.59(18) . . . . ?
C71 B1 C51 C56 173.29(14) . . . . ?
O1 B1 C51 C52 -131.75(16) . . . . ?
C61 B1 C51 C52 114.94(18) . . . . ?
C71 B1 C51 C52 -10.2(2) . . . . ?
C56 C51 C52 F52 177.01(14) . . . . ?
B1 C51 C52 F52 0.3(3) . . . . ?
C56 C51 C52 C53 -2.4(2) . . . . ?
B1 C51 C52 C53 -179.06(16) . . . . ?
F52 C52 C53 F53 1.1(2) . . . . ?
C51 C52 C53 F53 -179.47(16) . . . . ?
F52 C52 C53 C54 -179.32(16) . . . . ?
C51 C52 C53 C54 0.1(3) . . . . ?
F53 C53 C54 F54 1.5(3) . . . . ?
C52 C53 C54 F54 -178.05(16) . . . . ?
F53 C53 C54 C55 -178.64(16) . . . . ?
C52 C53 C54 C55 1.8(3) . . . . ?
F54 C54 C55 F55 -1.8(3) . . . . ?
C53 C54 C55 F55 178.37(16) . . . . ?
F54 C54 C55 C56 178.64(16) . . . . ?
C53 C54 C55 C56 -1.2(3) . . . . ?
F55 C55 C56 F56 -2.0(2) . . . . ?
C54 C55 C56 F56 177.59(15) . . . . ?
F55 C55 C56 C51 179.07(15) . . . . ?
C54 C55 C56 C51 -1.4(3) . . . . ?
C52 C51 C56 F56 -175.89(14) . . . . ?
B1 C51 C56 F56 1.1(2) . . . . ?
C52 C51 C56 C55 3.0(2) . . . . ?
B1 C51 C56 C55 -179.96(16) . . . . ?
O1 B1 C61 C62 6.9(2) . . . . ?
C51 B1 C61 C62 116.73(18) . . . . ?
C71 B1 C61 C62 -118.17(18) . . . . ?
O1 B1 C61 C66 -166.03(14) . . . . ?
C51 B1 C61 C66 -56.22(18) . . . . ?
C71 B1 C61 C66 68.87(19) . . . . ?
C66 C61 C62 F62 179.43(15) . . . . ?
B1 C61 C62 F62 6.1(3) . . . . ?
C66 C61 C62 C63 -1.1(3) . . . . ?
B1 C61 C62 C63 -174.40(17) . . . . ?
F62 C62 C63 F63 1.6(3) . . . . ?
C61 C62 C63 F63 -177.94(17) . . . . ?
F62 C62 C63 C64 -179.33(18) . . . . ?
C61 C62 C63 C64 1.2(3) . . . . ?
F63 C63 C64 F64 -1.1(3) . . . . ?
C62 C63 C64 F64 179.79(18) . . . . ?
F63 C63 C64 C65 179.18(18) . . . . ?
C62 C63 C64 C65 0.1(3) . . . . ?
F64 C64 C65 F65 -1.8(3) . . . . ?
C63 C64 C65 F65 177.93(18) . . . . ?
F64 C64 C65 C66 179.04(17) . . . . ?
C63 C64 C65 C66 -1.2(3) . . . . ?
F65 C65 C66 F66 2.9(3) . . . . ?
C64 C65 C66 F66 -177.98(16) . . . . ?
F65 C65 C66 C61 -177.85(16) . . . . ?
C64 C65 C66 C61 1.3(3) . . . . ?
C62 C61 C66 F66 179.13(15) . . . . ?
B1 C61 C66 F66 -7.0(2) . . . . ?
C62 C61 C66 C65 -0.1(3) . . . . ?
B1 C61 C66 C65 173.75(16) . . . . ?
O1 B1 C71 C72 -118.96(17) . . . . ?
C61 B1 C71 C72 4.3(2) . . . . ?
C51 B1 C71 C72 124.14(17) . . . . ?
O1 B1 C71 C76 56.60(19) . . . . ?
C61 B1 C71 C76 179.89(14) . . . . ?
C51 B1 C71 C76 -60.30(19) . . . . ?
C76 C71 C72 F72 -178.17(15) . . . . ?
B1 C71 C72 F72 -2.3(3) . . . . ?
C76 C71 C72 C73 -1.2(3) . . . . ?
B1 C71 C72 C73 174.62(16) . . . . ?
F72 C72 C73 F73 -1.3(3) . . . . ?
C71 C72 C73 F73 -178.37(17) . . . . ?
F72 C72 C73 C74 178.52(16) . . . . ?
C71 C72 C73 C74 1.4(3) . . . . ?
F73 C73 C74 F74 -0.1(3) . . . . ?
C72 C73 C74 F74 -179.86(17) . . . . ?
F73 C73 C74 C75 179.39(17) . . . . ?
C72 C73 C74 C75 -0.4(3) . . . . ?
F74 C74 C75 F75 -0.4(3) . . . . ?
C73 C74 C75 F75 -179.85(16) . . . . ?
F74 C74 C75 C76 178.85(16) . . . . ?
C73 C74 C75 C76 -0.6(3) . . . . ?
F75 C75 C76 F76 0.9(2) . . . . ?
C74 C75 C76 F76 -178.36(16) . . . . ?
F75 C75 C76 C71 179.97(16) . . . . ?
C74 C75 C76 C71 0.8(3) . . . . ?
C72 C71 C76 F76 179.23(14) . . . . ?
B1 C71 C76 F76 3.1(2) . . . . ?
C72 C71 C76 C75 0.1(2) . . . . ?
B1 C71 C76 C75 -175.98(16) . . . . ?
C86 C81 C82 C83 0.9(4) . . . . ?
C87 C81 C82 C83 -179.1(3) . . . . ?
C81 C82 C83 C84 -1.3(6) . . . . ?
C82 C83 C84 C85 0.6(6) . . . . ?
C83 C84 C85 C86 0.3(6) . . . . ?
C82 C81 C86 C85 0.0(4) . . . . ?
C87 C81 C86 C85 -180.0(3) . . . . ?
C84 C85 C86 C81 -0.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.036
####################################################################### 
# 
# 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_erk8819
_database_code_depnum_ccdc_archive 'CCDC 1812412'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
'Organisch-Chemisches Institut, WWU University of M?nster'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H62 B F10 O2 P'
_chemical_formula_weight         1058.89

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   18.2280(5)
_cell_length_b                   14.2366(6)
_cell_length_c                   21.4359(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6480(10)
_cell_angle_gamma                90.00
_cell_volume                     5448.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11352
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37963
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9432
_reflns_number_gt                6787
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP-SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0126P)²+6.8738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9432
_refine_ls_number_parameters     818
_refine_ls_number_restraints     326
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.26528(5) 0.08583(7) 0.22386(4) 0.0387(2) Uani 1 1 d . . .
O1 O 0.20270(13) -0.04695(17) 0.03637(11) 0.0427(6) Uani 1 1 d . B .
O2 O 0.12568(16) 0.0249(2) 0.28286(13) 0.0616(8) Uani 1 1 d . . .
C1 C 0.3059(2) 0.0897(3) 0.15237(17) 0.0435(9) Uani 1 1 d . . .
H1A H 0.2647 0.0936 0.1144 0.052 Uiso 1 1 calc R . .
H1B H 0.3364 0.1474 0.1536 0.052 Uiso 1 1 calc R . .
C2 C 0.3555(2) 0.0039(3) 0.14494(18) 0.0509(10) Uani 1 1 d . . .
H2A H 0.3831 0.0189 0.1109 0.061 Uiso 1 1 calc R . .
H2B H 0.3932 -0.0024 0.1850 0.061 Uiso 1 1 calc R . .
C3 C 0.3188(2) -0.0925(3) 0.12969(17) 0.0475(9) Uani 1 1 d . B .
H3A H 0.2853 -0.1039 0.1600 0.057 Uiso 1 1 calc R . .
H3B H 0.3588 -0.1406 0.1382 0.057 Uiso 1 1 calc R . .
C4 C 0.16276(19) -0.0051(2) 0.07350(16) 0.0387(8) Uani 1 1 d . . .
C5 C 0.16924(19) -0.0147(2) 0.13650(17) 0.0383(8) Uani 1 1 d . . .
C6 C 0.18692(19) 0.0026(2) 0.19788(16) 0.0377(8) Uani 1 1 d . . .
C7 C 0.1365(2) -0.0281(3) 0.24136(17) 0.0422(9) Uani 1 1 d . . .
C11 C 0.3493(2) 0.0528(3) 0.28359(16) 0.0410(9) Uani 1 1 d . . .
C12 C 0.4096(2) 0.1186(3) 0.29193(18) 0.0481(10) Uani 1 1 d . . .
C13 C 0.4762(2) 0.0930(3) 0.3320(2) 0.0636(12) Uani 1 1 d . A .
H13 H 0.5166 0.1364 0.3380 0.076 Uiso 1 1 calc R . .
C15 C 0.4284(2) -0.0535(3) 0.3548(2) 0.0614(12) Uani 1 1 d . A .
H15 H 0.4350 -0.1117 0.3769 0.074 Uiso 1 1 calc R . .
C16 C 0.3593(2) -0.0348(3) 0.31467(16) 0.0436(9) Uani 1 1 d . . .
C17 C 0.4107(2) 0.2151(3) 0.26100(19) 0.0542(10) Uani 1 1 d . . .
H17 H 0.3600 0.2273 0.2343 0.065 Uiso 1 1 calc R . .
C18 C 0.4283(3) 0.2933(3) 0.3112(2) 0.0684(13) Uani 1 1 d . . .
H18A H 0.3911 0.2921 0.3384 0.103 Uiso 1 1 calc R . .
H18B H 0.4266 0.3544 0.2899 0.103 Uiso 1 1 calc R . .
H18C H 0.4783 0.2833 0.3373 0.103 Uiso 1 1 calc R . .
C19 C 0.4685(3) 0.2174(4) 0.2173(2) 0.0766(15) Uani 1 1 d . . .
H19A H 0.5188 0.2070 0.2429 0.115 Uiso 1 1 calc R . .
H19B H 0.4666 0.2787 0.1963 0.115 Uiso 1 1 calc R . .
H19C H 0.4567 0.1680 0.1851 0.115 Uiso 1 1 calc R . .
C14 C 0.4871(3) 0.0089(3) 0.3634(2) 0.0745(14) Uani 1 1 d D . .
C20 C 0.5722(6) -0.0161(9) 0.3885(6) 0.078(4) Uani 0.471(10) 1 d PDU A 1
H20 H 0.5764 -0.0793 0.4092 0.093 Uiso 0.471(10) 1 calc PR A 1
C21 C 0.6036(8) 0.0595(9) 0.4385(6) 0.101(5) Uani 0.471(10) 1 d PDU A 1
H21A H 0.6485 0.0353 0.4670 0.151 Uiso 0.471(10) 1 calc PR A 1
H21B H 0.5657 0.0753 0.4633 0.151 Uiso 0.471(10) 1 calc PR A 1
H21C H 0.6166 0.1159 0.4168 0.151 Uiso 0.471(10) 1 calc PR A 1
C22 C 0.6197(6) -0.0140(9) 0.3367(7) 0.101(5) Uani 0.471(10) 1 d PDU A 1
H22A H 0.6218 0.0504 0.3209 0.152 Uiso 0.471(10) 1 calc PR A 1
H22B H 0.5971 -0.0552 0.3015 0.152 Uiso 0.471(10) 1 calc PR A 1
H22C H 0.6706 -0.0357 0.3548 0.152 Uiso 0.471(10) 1 calc PR A 1
C20A C 0.5534(5) -0.0172(7) 0.4209(4) 0.062(3) Uani 0.529(10) 1 d PDU A 2
H20A H 0.5506 -0.0854 0.4316 0.075 Uiso 0.529(10) 1 calc PR A 2
C21A C 0.6245(7) 0.0016(11) 0.3956(8) 0.123(5) Uani 0.529(10) 1 d PDU A 2
H21D H 0.6205 0.0629 0.3743 0.184 Uiso 0.529(10) 1 calc PR A 2
H21E H 0.6307 -0.0476 0.3651 0.184 Uiso 0.529(10) 1 calc PR A 2
H21F H 0.6679 0.0015 0.4311 0.184 Uiso 0.529(10) 1 calc PR A 2
C22A C 0.5548(7) 0.0413(8) 0.4797(5) 0.108(5) Uani 0.529(10) 1 d PDU A 2
H22D H 0.5987 0.0244 0.5123 0.162 Uiso 0.529(10) 1 calc PR A 2
H22E H 0.5092 0.0297 0.4961 0.162 Uiso 0.529(10) 1 calc PR A 2
H22F H 0.5575 0.1080 0.4690 0.162 Uiso 0.529(10) 1 calc PR A 2
C23 C 0.3023(2) -0.1133(3) 0.30792(17) 0.0452(9) Uani 1 1 d . . .
H23 H 0.2595 -0.0954 0.2729 0.054 Uiso 1 1 calc R . .
C24 C 0.2708(3) -0.1276(3) 0.3683(2) 0.0689(13) Uani 1 1 d . . .
H24A H 0.3119 -0.1420 0.4041 0.103 Uiso 1 1 calc R . .
H24B H 0.2351 -0.1799 0.3618 0.103 Uiso 1 1 calc R . .
H24C H 0.2453 -0.0702 0.3775 0.103 Uiso 1 1 calc R . .
C25 C 0.3339(2) -0.2058(3) 0.28891(19) 0.0556(11) Uani 1 1 d . . .
H25A H 0.3597 -0.1948 0.2536 0.083 Uiso 1 1 calc R . .
H25B H 0.2930 -0.2506 0.2755 0.083 Uiso 1 1 calc R . .
H25C H 0.3695 -0.2315 0.3254 0.083 Uiso 1 1 calc R . .
C31 C 0.2332(2) 0.1983(2) 0.25114(17) 0.0410(9) Uani 1 1 d . . .
C32 C 0.2391(2) 0.2140(3) 0.31729(17) 0.0428(9) Uani 1 1 d . . .
C33 C 0.2306(2) 0.3061(3) 0.33723(18) 0.0497(10) Uani 1 1 d . . .
H33 H 0.2349 0.3175 0.3815 0.060 Uiso 1 1 calc R . .
C34 C 0.2165(2) 0.3809(3) 0.29615(18) 0.0509(10) Uani 1 1 d . . .
C35 C 0.2037(2) 0.3621(3) 0.23125(18) 0.0511(10) Uani 1 1 d . . .
H35 H 0.1906 0.4126 0.2021 0.061 Uiso 1 1 calc R . .
C36 C 0.2095(2) 0.2719(3) 0.20730(17) 0.0423(9) Uani 1 1 d . . .
C37 C 0.2483(2) 0.1397(3) 0.36887(17) 0.0479(10) Uani 1 1 d . . .
H37 H 0.2502 0.0771 0.3482 0.058 Uiso 1 1 calc R . .
C38 C 0.3200(2) 0.1509(3) 0.42017(18) 0.0582(11) Uani 1 1 d . . .
H38A H 0.3639 0.1468 0.4003 0.087 Uiso 1 1 calc R . .
H38B H 0.3224 0.1008 0.4519 0.087 Uiso 1 1 calc R . .
H38C H 0.3195 0.2121 0.4410 0.087 Uiso 1 1 calc R . .
C39 C 0.1807(2) 0.1401(3) 0.40157(19) 0.0573(11) Uani 1 1 d . . .
H39A H 0.1808 0.1983 0.4261 0.086 Uiso 1 1 calc R . .
H39B H 0.1838 0.0860 0.4302 0.086 Uiso 1 1 calc R . .
H39C H 0.1344 0.1364 0.3692 0.086 Uiso 1 1 calc R . .
C40 C 0.2118(3) 0.4796(3) 0.3221(2) 0.0661(13) Uani 1 1 d . . .
H40 H 0.2274 0.4754 0.3695 0.079 Uiso 1 1 calc R . .
C41 C 0.2655(3) 0.5458(3) 0.2996(2) 0.0948(19) Uani 1 1 d . . .
H41A H 0.3162 0.5197 0.3101 0.142 Uiso 1 1 calc R . .
H41B H 0.2645 0.6067 0.3207 0.142 Uiso 1 1 calc R . .
H41C H 0.2506 0.5541 0.2534 0.142 Uiso 1 1 calc R . .
C42 C 0.1316(3) 0.5165(3) 0.3077(2) 0.0935(18) Uani 1 1 d . . .
H42A H 0.1300 0.5782 0.3277 0.140 Uiso 1 1 calc R . .
H42B H 0.0990 0.4728 0.3247 0.140 Uiso 1 1 calc R . .
H42C H 0.1143 0.5224 0.2615 0.140 Uiso 1 1 calc R . .
C43 C 0.1861(2) 0.2591(3) 0.13564(17) 0.0497(10) Uani 1 1 d . . .
H43 H 0.1853 0.1902 0.1266 0.060 Uiso 1 1 calc R . .
C44 C 0.2409(3) 0.3051(3) 0.0989(2) 0.0709(13) Uani 1 1 d . . .
H44A H 0.2378 0.3736 0.1022 0.106 Uiso 1 1 calc R . .
H44B H 0.2278 0.2866 0.0540 0.106 Uiso 1 1 calc R . .
H44C H 0.2920 0.2845 0.1171 0.106 Uiso 1 1 calc R . .
C45 C 0.1069(3) 0.2976(3) 0.1103(2) 0.0704(13) Uani 1 1 d . . .
H45A H 0.0716 0.2674 0.1330 0.106 Uiso 1 1 calc R . .
H45B H 0.0921 0.2842 0.0647 0.106 Uiso 1 1 calc R . .
H45C H 0.1066 0.3656 0.1172 0.106 Uiso 1 1 calc R . .
C51 C 0.2339(2) -0.2167(3) 0.04421(18) 0.0481(10) Uani 1 1 d . B .
F52 F 0.27434(14) -0.28214(16) 0.14756(11) 0.0679(7) Uani 1 1 d . . .
C52 C 0.2338(2) -0.2893(3) 0.0870(2) 0.0537(10) Uani 1 1 d . . .
F53 F 0.19684(17) -0.43860(17) 0.11905(13) 0.0843(8) Uani 1 1 d . . .
C53 C 0.1948(3) -0.3718(3) 0.0739(2) 0.0627(12) Uani 1 1 d . . .
F54 F 0.11233(17) -0.46644(19) 0.00084(14) 0.0907(9) Uani 1 1 d . . .
C54 C 0.1518(3) -0.3868(3) 0.0142(2) 0.0672(13) Uani 1 1 d . . .
F55 F 0.10903(14) -0.33129(19) -0.09006(12) 0.0756(8) Uani 1 1 d . . .
C55 C 0.1511(2) -0.3187(3) -0.0313(2) 0.0573(11) Uani 1 1 d . . .
F56 F 0.18913(12) -0.17533(16) -0.06372(10) 0.0573(6) Uani 1 1 d . . .
C56 C 0.1914(2) -0.2379(3) -0.01597(19) 0.0507(10) Uani 1 1 d . . .
B1 B 0.2702(2) -0.1102(3) 0.0578(2) 0.0452(11) Uani 1 1 d D . .
C61 C 0.3296(17) -0.1000(13) 0.0097(17) 0.046(5) Uani 0.398(18) 1 d PDU B 1
C62 C 0.3796(10) -0.1681(12) 0.0014(10) 0.046(4) Uani 0.398(18) 1 d PDU B 1
F62 F 0.3771(9) -0.2533(9) 0.0290(8) 0.073(4) Uani 0.398(18) 1 d PDU B 1
C63 C 0.4296(9) -0.1576(12) -0.0381(8) 0.046(4) Uani 0.398(18) 1 d PDU B 1
F63 F 0.4755(8) -0.2299(10) -0.0449(8) 0.089(4) Uani 0.398(18) 1 d PDU B 1
C64 C 0.4395(9) -0.0712(13) -0.0626(9) 0.046(4) Uani 0.398(18) 1 d PDU B 1
F64 F 0.4911(8) -0.0603(13) -0.0989(7) 0.092(4) Uani 0.398(18) 1 d PDU B 1
C65 C 0.3956(11) 0.0012(13) -0.0516(10) 0.055(5) Uani 0.398(18) 1 d PDU B 1
F65 F 0.4031(9) 0.0864(12) -0.0759(7) 0.091(4) Uani 0.398(18) 1 d PDU B 1
C66 C 0.3425(15) -0.0155(13) -0.0159(14) 0.051(5) Uani 0.398(18) 1 d PDU B 1
F66 F 0.3006(13) 0.0626(12) -0.0071(10) 0.054(4) Uani 0.398(18) 1 d PDU B 1
C61A C 0.3271(11) -0.0796(9) 0.0083(11) 0.042(3) Uani 0.602(18) 1 d PDU B 2
C62A C 0.3736(7) -0.1438(9) -0.0133(6) 0.049(3) Uani 0.602(18) 1 d PDU B 2
F62A F 0.3703(5) -0.2367(7) 0.0035(5) 0.065(2) Uani 0.602(18) 1 d PDU B 2
C63A C 0.4271(7) -0.1218(10) -0.0491(6) 0.056(3) Uani 0.602(18) 1 d PDU B 2
F63A F 0.4692(4) -0.1921(8) -0.0671(4) 0.081(3) Uani 0.602(18) 1 d PDU B 2
C64A C 0.4341(6) -0.0307(10) -0.0658(5) 0.055(3) Uani 0.602(18) 1 d PDU B 2
F64A F 0.4856(4) -0.0093(9) -0.1010(4) 0.080(2) Uani 0.602(18) 1 d PDU B 2
C65A C 0.3903(6) 0.0363(9) -0.0465(6) 0.052(3) Uani 0.602(18) 1 d PDU B 2
F65A F 0.4011(5) 0.1254(7) -0.0608(4) 0.071(2) Uani 0.602(18) 1 d PDU B 2
C66A C 0.3378(9) 0.0096(9) -0.0119(8) 0.041(3) Uani 0.602(18) 1 d PDU B 2
F66A F 0.2985(8) 0.0842(9) 0.0048(7) 0.054(2) Uani 0.602(18) 1 d PDU B 2
C71 C 0.10316(19) 0.0577(2) 0.03906(16) 0.0391(8) Uani 1 1 d . . .
C72 C 0.1094(2) 0.0980(3) -0.01915(17) 0.0477(9) Uani 1 1 d . . .
H72 H 0.1528 0.0870 -0.0362 0.057 Uiso 1 1 calc R . .
C73 C 0.0524(2) 0.1540(3) -0.05200(19) 0.0541(10) Uani 1 1 d . . .
H73 H 0.0569 0.1816 -0.0914 0.065 Uiso 1 1 calc R . .
C74 C -0.0109(2) 0.1697(3) -0.02768(19) 0.0534(10) Uani 1 1 d . . .
H74 H -0.0501 0.2077 -0.0506 0.064 Uiso 1 1 calc R . .
C75 C -0.0180(2) 0.1305(3) 0.02986(19) 0.0530(10) Uani 1 1 d . . .
H75 H -0.0616 0.1420 0.0466 0.064 Uiso 1 1 calc R . .
C76 C 0.0389(2) 0.0747(3) 0.06282(17) 0.0445(9) Uani 1 1 d . . .
H76 H 0.0339 0.0475 0.1023 0.053 Uiso 1 1 calc R . .
C81 C 0.0967(2) -0.1202(3) 0.22955(16) 0.0427(9) Uani 1 1 d . . .
C82 C 0.0315(2) -0.1328(3) 0.25287(19) 0.0568(11) Uani 1 1 d . . .
H82 H 0.0131 -0.0834 0.2752 0.068 Uiso 1 1 calc R . .
C83 C -0.0067(2) -0.2174(3) 0.2435(2) 0.0664(12) Uani 1 1 d . . .
H83 H -0.0522 -0.2249 0.2581 0.080 Uiso 1 1 calc R . .
C84 C 0.0207(2) -0.2905(3) 0.2135(2) 0.0643(12) Uani 1 1 d . . .
H84 H -0.0054 -0.3486 0.2076 0.077 Uiso 1 1 calc R . .
C85 C 0.0861(2) -0.2793(3) 0.1919(2) 0.0572(11) Uani 1 1 d . . .
H85 H 0.1056 -0.3303 0.1717 0.069 Uiso 1 1 calc R . .
C86 C 0.1238(2) -0.1946(3) 0.19905(18) 0.0493(10) Uani 1 1 d . . .
H86 H 0.1684 -0.1873 0.1830 0.059 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.832(3) . ?
P1 C31 1.840(4) . ?
P1 C11 1.848(4) . ?
P1 C6 1.853(4) . ?
O1 C4 1.324(4) . ?
O1 B1 1.520(5) . ?
O2 C7 1.213(4) . ?
C1 C2 1.547(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.533(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 B1 1.633(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.338(5) . ?
C4 C71 1.483(5) . ?
C5 C6 1.313(5) . ?
C6 C7 1.500(5) . ?
C7 C81 1.494(5) . ?
C11 C16 1.408(5) . ?
C11 C12 1.428(5) . ?
C12 C13 1.386(5) . ?
C12 C17 1.527(5) . ?
C13 C14 1.369(6) . ?
C13 H13 0.9500 . ?
C15 C14 1.374(6) . ?
C15 C16 1.399(5) . ?
C15 H15 0.9500 . ?
C16 C23 1.513(5) . ?
C17 C18 1.537(5) . ?
C17 C19 1.544(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 C20 1.577(11) . ?
C14 C20A 1.588(9) . ?
C20 C22 1.539(12) . ?
C20 C21 1.545(12) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20A C22A 1.507(11) . ?
C20A C21A 1.526(11) . ?
C20A H20A 1.0000 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 C25 1.526(5) . ?
C23 C24 1.531(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C36 1.416(5) . ?
C31 C32 1.418(5) . ?
C32 C33 1.397(5) . ?
C32 C37 1.514(5) . ?
C33 C34 1.374(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(5) . ?
C34 C40 1.519(5) . ?
C35 C36 1.395(5) . ?
C35 H35 0.9500 . ?
C36 C43 1.520(5) . ?
C37 C39 1.536(5) . ?
C37 C38 1.537(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.506(6) . ?
C40 C42 1.525(7) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.537(5) . ?
C43 C45 1.537(5) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C52 1.382(5) . ?
C51 C56 1.397(5) . ?
C51 B1 1.657(6) . ?
F52 C52 1.362(4) . ?
C52 C53 1.372(6) . ?
F53 C53 1.352(5) . ?
C53 C54 1.375(6) . ?
F54 C54 1.343(5) . ?
C54 C55 1.373(6) . ?
F55 C55 1.347(5) . ?
C55 C56 1.370(6) . ?
F56 C56 1.351(4) . ?
B1 C61 1.645(12) . ?
B1 C61A 1.684(9) . ?
C61 C66 1.362(14) . ?
C61 C62 1.367(12) . ?
C62 F62 1.353(13) . ?
C62 C63 1.371(11) . ?
C63 F63 1.353(12) . ?
C63 C64 1.364(11) . ?
C64 F64 1.346(12) . ?
C64 C65 1.354(12) . ?
C65 F65 1.338(13) . ?
C65 C66 1.372(12) . ?
C66 F66 1.382(13) . ?
C61A C66A 1.368(11) . ?
C61A C62A 1.389(10) . ?
C62A F62A 1.375(10) . ?
C62A C63A 1.393(10) . ?
C63A C64A 1.358(10) . ?
C63A F63A 1.364(10) . ?
C64A F64A 1.352(9) . ?
C64A C65A 1.360(10) . ?
C65A F65A 1.329(11) . ?
C65A C66A 1.378(9) . ?
C66A F66A 1.368(11) . ?
C71 C76 1.390(5) . ?
C71 C72 1.399(5) . ?
C72 C73 1.384(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.377(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.382(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.387(5) . ?
C81 C82 1.392(5) . ?
C82 C83 1.385(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.369(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.373(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.380(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C31 116.61(17) . . ?
C1 P1 C11 99.73(16) . . ?
C31 P1 C11 105.88(16) . . ?
C1 P1 C6 100.64(16) . . ?
C31 P1 C6 112.13(16) . . ?
C11 P1 C6 121.75(16) . . ?
C4 O1 B1 126.5(3) . . ?
C2 C1 P1 113.9(3) . . ?
C2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2A 107.5 . . ?
C1 C2 H2A 107.5 . . ?
C3 C2 H2B 107.5 . . ?
C1 C2 H2B 107.5 . . ?
H2A C2 H2B 107.0 . . ?
C2 C3 B1 117.9(3) . . ?
C2 C3 H3A 107.8 . . ?
B1 C3 H3A 107.8 . . ?
C2 C3 H3B 107.8 . . ?
B1 C3 H3B 107.8 . . ?
H3A C3 H3B 107.2 . . ?
O1 C4 C5 127.8(3) . . ?
O1 C4 C71 114.1(3) . . ?
C5 C4 C71 118.1(3) . . ?
C6 C5 C4 161.0(4) . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 P1 116.1(3) . . ?
C7 C6 P1 122.1(3) . . ?
O2 C7 C81 121.6(3) . . ?
O2 C7 C6 119.0(3) . . ?
C81 C7 C6 119.2(3) . . ?
C16 C11 C12 120.0(3) . . ?
C16 C11 P1 124.3(3) . . ?
C12 C11 P1 115.4(3) . . ?
C13 C12 C11 117.4(4) . . ?
C13 C12 C17 114.7(4) . . ?
C11 C12 C17 127.8(4) . . ?
C14 C13 C12 123.8(4) . . ?
C14 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
C14 C15 C16 122.6(4) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 118.3(4) . . ?
C15 C16 C23 115.7(3) . . ?
C11 C16 C23 126.0(3) . . ?
C12 C17 C18 111.5(3) . . ?
C12 C17 C19 110.7(4) . . ?
C18 C17 C19 109.7(3) . . ?
C12 C17 H17 108.3 . . ?
C18 C17 H17 108.3 . . ?
C19 C17 H17 108.3 . . ?
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 . . ?
C13 C14 C15 117.9(4) . . ?
C13 C14 C20 113.6(6) . . ?
C15 C14 C20 125.9(6) . . ?
C13 C14 C20A 126.8(5) . . ?
C15 C14 C20A 113.8(6) . . ?
C20 C14 C20A 30.6(5) . . ?
C22 C20 C21 107.6(10) . . ?
C22 C20 C14 114.0(9) . . ?
C21 C20 C14 106.3(9) . . ?
C22 C20 H20 109.6 . . ?
C21 C20 H20 109.6 . . ?
C14 C20 H20 109.6 . . ?
C22A C20A C21A 109.2(9) . . ?
C22A C20A C14 113.7(7) . . ?
C21A C20A C14 104.5(8) . . ?
C22A C20A H20A 109.8 . . ?
C21A C20A H20A 109.8 . . ?
C14 C20A H20A 109.8 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C16 C23 C25 111.9(3) . . ?
C16 C23 C24 112.6(3) . . ?
C25 C23 C24 109.7(3) . . ?
C16 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C36 C31 C32 119.9(3) . . ?
C36 C31 P1 120.5(3) . . ?
C32 C31 P1 119.4(3) . . ?
C33 C32 C31 117.6(3) . . ?
C33 C32 C37 115.8(3) . . ?
C31 C32 C37 126.5(3) . . ?
C34 C33 C32 123.4(4) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C33 C34 C35 117.7(4) . . ?
C33 C34 C40 120.0(3) . . ?
C35 C34 C40 122.3(4) . . ?
C34 C35 C36 122.4(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 118.2(3) . . ?
C35 C36 C43 117.1(3) . . ?
C31 C36 C43 124.6(3) . . ?
C32 C37 C39 110.5(3) . . ?
C32 C37 C38 113.8(3) . . ?
C39 C37 C38 108.5(3) . . ?
C32 C37 H37 108.0 . . ?
C39 C37 H37 108.0 . . ?
C38 C37 H37 108.0 . . ?
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 . . ?
C41 C40 C34 111.9(4) . . ?
C41 C40 C42 112.2(4) . . ?
C34 C40 C42 111.6(4) . . ?
C41 C40 H40 106.9 . . ?
C34 C40 H40 106.9 . . ?
C42 C40 H40 106.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 C44 112.9(3) . . ?
C36 C43 C45 111.4(3) . . ?
C44 C43 C45 109.2(3) . . ?
C36 C43 H43 107.7 . . ?
C44 C43 H43 107.7 . . ?
C45 C43 H43 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C52 C51 C56 112.1(4) . . ?
C52 C51 B1 128.5(4) . . ?
C56 C51 B1 119.2(4) . . ?
F52 C52 C53 114.7(4) . . ?
F52 C52 C51 120.2(4) . . ?
C53 C52 C51 125.1(4) . . ?
F53 C53 C52 121.1(4) . . ?
F53 C53 C54 119.1(4) . . ?
C52 C53 C54 119.8(4) . . ?
F54 C54 C55 121.1(5) . . ?
F54 C54 C53 120.6(5) . . ?
C55 C54 C53 118.3(4) . . ?
F55 C55 C56 120.8(4) . . ?
F55 C55 C54 119.5(4) . . ?
C56 C55 C54 119.6(4) . . ?
F56 C56 C55 116.0(4) . . ?
F56 C56 C51 118.9(4) . . ?
C55 C56 C51 125.0(4) . . ?
O1 B1 C3 116.5(3) . . ?
O1 B1 C61 110.7(10) . . ?
C3 B1 C61 106.2(15) . . ?
O1 B1 C51 102.6(3) . . ?
C3 B1 C51 115.3(3) . . ?
C61 B1 C51 105.1(10) . . ?
O1 B1 C61A 102.7(6) . . ?
C3 B1 C61A 105.7(10) . . ?
C61 B1 C61A 10.1(7) . . ?
C51 B1 C61A 113.6(7) . . ?
C66 C61 C62 113.6(12) . . ?
C66 C61 B1 121.3(11) . . ?
C62 C61 B1 124.0(12) . . ?
F62 C62 C61 119.7(12) . . ?
F62 C62 C63 116.9(12) . . ?
C61 C62 C63 123.1(12) . . ?
F63 C63 C64 120.8(11) . . ?
F63 C63 C62 119.1(11) . . ?
C64 C63 C62 119.5(11) . . ?
F64 C64 C65 121.2(12) . . ?
F64 C64 C63 119.3(12) . . ?
C65 C64 C63 119.4(11) . . ?
F65 C65 C64 120.9(12) . . ?
F65 C65 C66 120.8(14) . . ?
C64 C65 C66 118.3(13) . . ?
C61 C66 C65 125.2(14) . . ?
C61 C66 F66 120.7(13) . . ?
C65 C66 F66 114.1(14) . . ?
C66A C61A C62A 111.7(8) . . ?
C66A C61A B1 125.8(8) . . ?
C62A C61A B1 122.3(8) . . ?
F62A C62A C61A 118.9(8) . . ?
F62A C62A C63A 115.7(9) . . ?
C61A C62A C63A 125.3(9) . . ?
C64A C63A F63A 122.5(9) . . ?
C64A C63A C62A 118.3(9) . . ?
F63A C63A C62A 119.2(9) . . ?
F64A C64A C63A 118.4(9) . . ?
F64A C64A C65A 121.8(9) . . ?
C63A C64A C65A 119.8(8) . . ?
F65A C65A C64A 118.4(8) . . ?
F65A C65A C66A 122.5(10) . . ?
C64A C65A C66A 119.0(9) . . ?
C61A C66A F66A 121.5(9) . . ?
C61A C66A C65A 125.8(10) . . ?
F66A C66A C65A 112.6(10) . . ?
C76 C71 C72 118.8(3) . . ?
C76 C71 C4 120.6(3) . . ?
C72 C71 C4 120.6(3) . . ?
C73 C72 C71 120.2(4) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 120.1(4) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 120.6(4) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C76 C75 C74 119.5(4) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 C71 120.9(4) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
C86 C81 C82 118.7(4) . . ?
C86 C81 C7 122.9(3) . . ?
C82 C81 C7 118.3(3) . . ?
C83 C82 C81 120.1(4) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C84 C83 C82 120.6(4) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C85 119.6(4) . . ?
C83 C84 H84 120.2 . . ?
C85 C84 H84 120.2 . . ?
C84 C85 C86 120.7(4) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C81 120.3(4) . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C1 C2 160.0(2) . . . . ?
C11 P1 C1 C2 46.7(3) . . . . ?
C6 P1 C1 C2 -78.5(3) . . . . ?
P1 C1 C2 C3 69.5(4) . . . . ?
C1 C2 C3 B1 72.8(4) . . . . ?
B1 O1 C4 C5 -5.5(6) . . . . ?
B1 O1 C4 C71 176.0(3) . . . . ?
O1 C4 C5 C6 102.0(11) . . . . ?
C71 C4 C5 C6 -79.6(11) . . . . ?
C4 C5 C6 C7 146.5(10) . . . . ?
C4 C5 C6 P1 -21.7(12) . . . . ?
C1 P1 C6 C5 -14.5(3) . . . . ?
C31 P1 C6 C5 110.2(3) . . . . ?
C11 P1 C6 C5 -123.1(3) . . . . ?
C1 P1 C6 C7 177.5(3) . . . . ?
C31 P1 C6 C7 -57.8(3) . . . . ?
C11 P1 C6 C7 69.0(3) . . . . ?
C5 C6 C7 O2 -138.2(4) . . . . ?
P1 C6 C7 O2 29.2(5) . . . . ?
C5 C6 C7 C81 37.4(5) . . . . ?
P1 C6 C7 C81 -155.1(3) . . . . ?
C1 P1 C11 C16 -111.0(3) . . . . ?
C31 P1 C11 C16 127.6(3) . . . . ?
C6 P1 C11 C16 -1.9(4) . . . . ?
C1 P1 C11 C12 62.0(3) . . . . ?
C31 P1 C11 C12 -59.4(3) . . . . ?
C6 P1 C11 C12 171.1(2) . . . . ?
C16 C11 C12 C13 -1.0(5) . . . . ?
P1 C11 C12 C13 -174.4(3) . . . . ?
C16 C11 C12 C17 177.9(3) . . . . ?
P1 C11 C12 C17 4.6(5) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C17 C12 C13 C14 -178.8(4) . . . . ?
C14 C15 C16 C11 -2.0(6) . . . . ?
C14 C15 C16 C23 176.8(4) . . . . ?
C12 C11 C16 C15 1.9(5) . . . . ?
P1 C11 C16 C15 174.5(3) . . . . ?
C12 C11 C16 C23 -176.7(3) . . . . ?
P1 C11 C16 C23 -4.1(5) . . . . ?
C13 C12 C17 C18 -59.4(5) . . . . ?
C11 C12 C17 C18 121.6(4) . . . . ?
C13 C12 C17 C19 63.0(5) . . . . ?
C11 C12 C17 C19 -116.0(4) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C12 C13 C14 C20 162.5(6) . . . . ?
C12 C13 C14 C20A -165.4(6) . . . . ?
C16 C15 C14 C13 1.2(7) . . . . ?
C16 C15 C14 C20 -159.2(7) . . . . ?
C16 C15 C14 C20A 168.1(5) . . . . ?
C13 C14 C20 C22 -54.4(11) . . . . ?
C15 C14 C20 C22 106.8(10) . . . . ?
C20A C14 C20 C22 -177.5(19) . . . . ?
C13 C14 C20 C21 64.0(10) . . . . ?
C15 C14 C20 C21 -134.8(8) . . . . ?
C20A C14 C20 C21 -59.1(12) . . . . ?
C13 C14 C20A C22A 62.5(11) . . . . ?
C15 C14 C20A C22A -103.0(9) . . . . ?
C20 C14 C20A C22A 136.1(17) . . . . ?
C13 C14 C20A C21A -56.4(10) . . . . ?
C15 C14 C20A C21A 138.0(8) . . . . ?
C20 C14 C20A C21A 17.1(12) . . . . ?
C15 C16 C23 C25 -52.9(4) . . . . ?
C11 C16 C23 C25 125.7(4) . . . . ?
C15 C16 C23 C24 71.3(4) . . . . ?
C11 C16 C23 C24 -110.1(4) . . . . ?
C1 P1 C31 C36 27.4(4) . . . . ?
C11 P1 C31 C36 137.2(3) . . . . ?
C6 P1 C31 C36 -87.8(3) . . . . ?
C1 P1 C31 C32 -146.6(3) . . . . ?
C11 P1 C31 C32 -36.7(3) . . . . ?
C6 P1 C31 C32 98.2(3) . . . . ?
C36 C31 C32 C33 -8.3(5) . . . . ?
P1 C31 C32 C33 165.7(3) . . . . ?
C36 C31 C32 C37 167.0(4) . . . . ?
P1 C31 C32 C37 -19.0(5) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C37 C32 C33 C34 -175.3(4) . . . . ?
C32 C33 C34 C35 5.6(6) . . . . ?
C32 C33 C34 C40 -177.1(4) . . . . ?
C33 C34 C35 C36 -4.1(6) . . . . ?
C40 C34 C35 C36 178.7(4) . . . . ?
C34 C35 C36 C31 -3.5(6) . . . . ?
C34 C35 C36 C43 173.7(4) . . . . ?
C32 C31 C36 C35 9.8(5) . . . . ?
P1 C31 C36 C35 -164.2(3) . . . . ?
C32 C31 C36 C43 -167.2(3) . . . . ?
P1 C31 C36 C43 18.9(5) . . . . ?
C33 C32 C37 C39 58.3(4) . . . . ?
C31 C32 C37 C39 -117.1(4) . . . . ?
C33 C32 C37 C38 -64.0(4) . . . . ?
C31 C32 C37 C38 120.5(4) . . . . ?
C33 C34 C40 C41 124.4(4) . . . . ?
C35 C34 C40 C41 -58.4(6) . . . . ?
C33 C34 C40 C42 -109.0(5) . . . . ?
C35 C34 C40 C42 68.2(6) . . . . ?
C35 C36 C43 C44 70.3(5) . . . . ?
C31 C36 C43 C44 -112.7(4) . . . . ?
C35 C36 C43 C45 -52.9(5) . . . . ?
C31 C36 C43 C45 124.1(4) . . . . ?
C56 C51 C52 F52 177.9(3) . . . . ?
B1 C51 C52 F52 -8.1(6) . . . . ?
C56 C51 C52 C53 -2.3(6) . . . . ?
B1 C51 C52 C53 171.6(4) . . . . ?
F52 C52 C53 F53 0.9(6) . . . . ?
C51 C52 C53 F53 -178.8(4) . . . . ?
F52 C52 C53 C54 179.9(4) . . . . ?
C51 C52 C53 C54 0.2(7) . . . . ?
F53 C53 C54 F54 0.1(7) . . . . ?
C52 C53 C54 F54 -178.9(4) . . . . ?
F53 C53 C54 C55 -179.2(4) . . . . ?
C52 C53 C54 C55 1.7(7) . . . . ?
F54 C54 C55 F55 1.2(6) . . . . ?
C53 C54 C55 F55 -179.5(4) . . . . ?
F54 C54 C55 C56 179.4(4) . . . . ?
C53 C54 C55 C56 -1.3(6) . . . . ?
F55 C55 C56 F56 -3.2(6) . . . . ?
C54 C55 C56 F56 178.6(4) . . . . ?
F55 C55 C56 C51 177.1(4) . . . . ?
C54 C55 C56 C51 -1.1(6) . . . . ?
C52 C51 C56 F56 -176.9(3) . . . . ?
B1 C51 C56 F56 8.5(5) . . . . ?
C52 C51 C56 C55 2.8(6) . . . . ?
B1 C51 C56 C55 -171.8(4) . . . . ?
C4 O1 B1 C3 -26.7(5) . . . . ?
C4 O1 B1 C61 -148.1(14) . . . . ?
C4 O1 B1 C51 100.2(4) . . . . ?
C4 O1 B1 C61A -141.7(9) . . . . ?
C2 C3 B1 O1 -61.0(5) . . . . ?
C2 C3 B1 C61 62.7(7) . . . . ?
C2 C3 B1 C51 178.6(3) . . . . ?
C2 C3 B1 C61A 52.2(6) . . . . ?
C52 C51 B1 O1 -121.4(4) . . . . ?
C56 C51 B1 O1 52.2(4) . . . . ?
C52 C51 B1 C3 6.3(6) . . . . ?
C56 C51 B1 C3 179.9(3) . . . . ?
C52 C51 B1 C61 122.8(14) . . . . ?
C56 C51 B1 C61 -63.6(14) . . . . ?
C52 C51 B1 C61A 128.5(9) . . . . ?
C56 C51 B1 C61A -57.9(9) . . . . ?
O1 B1 C61 C66 38(4) . . . . ?
C3 B1 C61 C66 -90(4) . . . . ?
C51 B1 C61 C66 148(3) . . . . ?
C61A B1 C61 C66 -1(11) . . . . ?
O1 B1 C61 C62 -155(3) . . . . ?
C3 B1 C61 C62 78(3) . . . . ?
C51 B1 C61 C62 -45(4) . . . . ?
C61A B1 C61 C62 166(17) . . . . ?
C66 C61 C62 F62 175(3) . . . . ?
B1 C61 C62 F62 7(5) . . . . ?
C66 C61 C62 C63 -11(5) . . . . ?
B1 C61 C62 C63 -179(2) . . . . ?
F62 C62 C63 F63 -3(3) . . . . ?
C61 C62 C63 F63 -178(3) . . . . ?
F62 C62 C63 C64 -174.1(19) . . . . ?
C61 C62 C63 C64 11(4) . . . . ?
F63 C63 C64 F64 6(3) . . . . ?
C62 C63 C64 F64 176.9(18) . . . . ?
F63 C63 C64 C65 -175.9(19) . . . . ?
C62 C63 C64 C65 -5(3) . . . . ?
F64 C64 C65 F65 -1(3) . . . . ?
C63 C64 C65 F65 -179(2) . . . . ?
F64 C64 C65 C66 178(2) . . . . ?
C63 C64 C65 C66 0(4) . . . . ?
C62 C61 C66 C65 5(6) . . . . ?
B1 C61 C66 C65 174(3) . . . . ?
C62 C61 C66 F66 -175(3) . . . . ?
B1 C61 C66 F66 -6(5) . . . . ?
F65 C65 C66 C61 179(3) . . . . ?
C64 C65 C66 C61 0(5) . . . . ?
F65 C65 C66 F66 -1(4) . . . . ?
C64 C65 C66 F66 180(2) . . . . ?
O1 B1 C61A C66A 39(2) . . . . ?
C3 B1 C61A C66A -84(2) . . . . ?
C61 B1 C61A C66A -178(16) . . . . ?
C51 B1 C61A C66A 149(2) . . . . ?
O1 B1 C61A C62A -146.0(18) . . . . ?
C3 B1 C61A C62A 91(2) . . . . ?
C61 B1 C61A C62A -3(12) . . . . ?
C51 B1 C61A C62A -36(2) . . . . ?
C66A C61A C62A F62A 179.2(16) . . . . ?
B1 C61A C62A F62A 4(3) . . . . ?
C66A C61A C62A C63A 2(3) . . . . ?
B1 C61A C62A C63A -173.3(14) . . . . ?
F62A C62A C63A C64A -178.4(12) . . . . ?
C61A C62A C63A C64A -1(2) . . . . ?
F62A C62A C63A F63A 2.8(18) . . . . ?
C61A C62A C63A F63A 179.8(17) . . . . ?
F63A C63A C64A F64A -1(2) . . . . ?
C62A C63A C64A F64A -179.5(11) . . . . ?
F63A C63A C64A C65A 179.9(12) . . . . ?
C62A C63A C64A C65A 1(2) . . . . ?
F64A C64A C65A F65A -3(2) . . . . ?
C63A C64A C65A F65A 176.5(12) . . . . ?
F64A C64A C65A C66A 178.7(14) . . . . ?
C63A C64A C65A C66A -2(2) . . . . ?
C62A C61A C66A F66A -179.0(18) . . . . ?
B1 C61A C66A F66A -3(3) . . . . ?
C62A C61A C66A C65A -3(3) . . . . ?
B1 C61A C66A C65A 172.2(17) . . . . ?
F65A C65A C66A C61A -175.2(19) . . . . ?
C64A C65A C66A C61A 3(3) . . . . ?
F65A C65A C66A F66A 1(2) . . . . ?
C64A C65A C66A F66A 179.3(15) . . . . ?
O1 C4 C71 C76 152.6(3) . . . . ?
C5 C4 C71 C76 -26.1(5) . . . . ?
O1 C4 C71 C72 -25.0(5) . . . . ?
C5 C4 C71 C72 156.3(3) . . . . ?
C76 C71 C72 C73 0.2(5) . . . . ?
C4 C71 C72 C73 177.8(3) . . . . ?
C71 C72 C73 C74 -0.4(6) . . . . ?
C72 C73 C74 C75 0.6(6) . . . . ?
C73 C74 C75 C76 -0.5(6) . . . . ?
C74 C75 C76 C71 0.3(6) . . . . ?
C72 C71 C76 C75 -0.2(5) . . . . ?
C4 C71 C76 C75 -177.8(3) . . . . ?
O2 C7 C81 C86 -157.9(4) . . . . ?
C6 C7 C81 C86 26.6(5) . . . . ?
O2 C7 C81 C82 19.0(5) . . . . ?
C6 C7 C81 C82 -156.5(3) . . . . ?
C86 C81 C82 C83 -2.2(6) . . . . ?
C7 C81 C82 C83 -179.3(4) . . . . ?
C81 C82 C83 C84 2.4(7) . . . . ?
C82 C83 C84 C85 -0.7(7) . . . . ?
C83 C84 C85 C86 -1.2(7) . . . . ?
C84 C85 C86 C81 1.4(6) . . . . ?
C82 C81 C86 C85 0.4(6) . . . . ?
C7 C81 C86 C85 177.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_erk8762
_database_code_depnum_ccdc_archive 'CCDC 1812414'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
'Organisch-Chemisches Institut, WWU University of M?nster'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H64 B F10 O2 P'
_chemical_formula_weight         1072.91

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   14.9129(2)
_cell_length_b                   21.1097(4)
_cell_length_c                   20.6454(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.226(1)
_cell_angle_gamma                90.00
_cell_volume                     6481.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10706
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9914
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31357
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11249
_reflns_number_gt                7625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP-SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 A disordered toluene molecule was found in the asymmetrical unit and could
 not be satisfactorily refined. The program SQUEEZE (A. L. Spek J. Appl. 
 Cryst., 2003, 36, 7-13) was therefore used to remove mathematically the 
 effect of the solvent. 

;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.034 0.000 0.000 709 135 ' '
2 0.007 0.500 0.500 709 135 ' '

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0439P)²+5.4726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11249
_refine_ls_number_parameters     728
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.17745(5) 0.09914(3) 0.32614(3) 0.03093(17) Uani 1 1 d . . .
O1 O 0.24756(13) 0.12011(9) 0.55926(8) 0.0354(4) Uani 1 1 d . . .
O2 O 0.33194(12) 0.06354(8) 0.48698(8) 0.0339(4) Uani 1 1 d . . .
C1 C 0.11604(18) 0.15993(13) 0.37071(12) 0.0336(6) Uani 1 1 d . . .
H1A H 0.1286 0.2027 0.3539 0.040 Uiso 1 1 calc R . .
H1B H 0.0505 0.1523 0.3646 0.040 Uiso 1 1 calc R . .
C2 C 0.14816(18) 0.15558(12) 0.44442(12) 0.0317(6) Uani 1 1 d . . .
C3 C 0.23034(18) 0.19711(12) 0.46264(13) 0.0323(6) Uani 1 1 d . . .
H3A H 0.2132 0.2422 0.4570 0.039 Uiso 1 1 calc R . .
H3B H 0.2776 0.1878 0.4327 0.039 Uiso 1 1 calc R . .
C4 C 0.24199(18) 0.07216(13) 0.51501(13) 0.0328(6) Uani 1 1 d . . .
C5 C 0.17753(18) 0.08563(12) 0.45389(13) 0.0322(6) Uani 1 1 d . . .
H5 H 0.1239 0.0571 0.4529 0.039 Uiso 1 1 calc R . .
C6 C 0.23452(18) 0.07070(12) 0.39806(12) 0.0298(6) Uani 1 1 d . . .
C7 C 0.32188(18) 0.06368(12) 0.42137(12) 0.0315(6) Uani 1 1 d . . .
C8 C 0.06797(19) 0.17200(14) 0.48366(14) 0.0389(7) Uani 1 1 d . . .
H8A H 0.0845 0.1654 0.5300 0.058 Uiso 1 1 calc R . .
H8B H 0.0169 0.1447 0.4699 0.058 Uiso 1 1 calc R . .
H8C H 0.0512 0.2164 0.4762 0.058 Uiso 1 1 calc R . .
C11 C 0.08564(19) 0.04920(13) 0.28974(13) 0.0339(6) Uani 1 1 d . . .
C12 C 0.03237(19) 0.07760(14) 0.23766(14) 0.0387(7) Uani 1 1 d . . .
C13 C -0.0328(2) 0.04095(15) 0.20330(15) 0.0473(8) Uani 1 1 d . . .
H13 H -0.0673 0.0597 0.1678 0.057 Uiso 1 1 calc R . .
C14 C -0.0494(2) -0.02162(15) 0.21862(15) 0.0481(8) Uani 1 1 d . . .
C15 C -0.0007(2) -0.04668(14) 0.27213(14) 0.0410(7) Uani 1 1 d . . .
H15 H -0.0138 -0.0887 0.2850 0.049 Uiso 1 1 calc R . .
C16 C 0.06653(19) -0.01350(13) 0.30812(13) 0.0346(6) Uani 1 1 d . . .
C17 C 0.0390(2) 0.14650(14) 0.21740(14) 0.0414(7) Uani 1 1 d . . .
H17 H 0.0888 0.1663 0.2455 0.050 Uiso 1 1 calc R . .
C18 C -0.0478(2) 0.18283(16) 0.22877(17) 0.0563(9) Uani 1 1 d . . .
H18A H -0.0975 0.1657 0.2004 0.084 Uiso 1 1 calc R . .
H18B H -0.0397 0.2278 0.2190 0.084 Uiso 1 1 calc R . .
H18C H -0.0615 0.1781 0.2742 0.084 Uiso 1 1 calc R . .
C19 C 0.0627(3) 0.15333(16) 0.14674(15) 0.0581(9) Uani 1 1 d . . .
H19A H 0.1183 0.1300 0.1405 0.087 Uiso 1 1 calc R . .
H19B H 0.0712 0.1982 0.1368 0.087 Uiso 1 1 calc R . .
H19C H 0.0137 0.1361 0.1177 0.087 Uiso 1 1 calc R . .
C20 C -0.1205(3) -0.05910(17) 0.17889(18) 0.0643(11) Uani 1 1 d . . .
H20 H -0.1303 -0.0375 0.1359 0.077 Uiso 1 1 calc R . .
C21 C -0.0905(4) -0.1260(2) 0.1657(3) 0.1076(19) Uani 1 1 d . . .
H21A H -0.0340 -0.1249 0.1444 0.161 Uiso 1 1 calc R . .
H21B H -0.1367 -0.1474 0.1374 0.161 Uiso 1 1 calc R . .
H21C H -0.0815 -0.1491 0.2069 0.161 Uiso 1 1 calc R . .
C22 C -0.2091(3) -0.0578(3) 0.2099(3) 0.1056(18) Uani 1 1 d . . .
H22A H -0.2037 -0.0822 0.2504 0.158 Uiso 1 1 calc R . .
H22B H -0.2560 -0.0764 0.1801 0.158 Uiso 1 1 calc R . .
H22C H -0.2249 -0.0138 0.2194 0.158 Uiso 1 1 calc R . .
C23 C 0.11155(19) -0.04861(13) 0.36636(13) 0.0361(7) Uani 1 1 d . . .
H23 H 0.1612 -0.0212 0.3858 0.043 Uiso 1 1 calc R . .
C24 C 0.1525(2) -0.11197(14) 0.34859(17) 0.0524(8) Uani 1 1 d . . .
H24A H 0.1049 -0.1402 0.3303 0.079 Uiso 1 1 calc R . .
H24B H 0.1822 -0.1314 0.3876 0.079 Uiso 1 1 calc R . .
H24C H 0.1967 -0.1051 0.3164 0.079 Uiso 1 1 calc R . .
C25 C 0.0445(2) -0.05885(16) 0.41777(15) 0.0504(8) Uani 1 1 d . . .
H25A H 0.0176 -0.0182 0.4285 0.076 Uiso 1 1 calc R . .
H25B H 0.0756 -0.0771 0.4569 0.076 Uiso 1 1 calc R . .
H25C H -0.0029 -0.0879 0.4009 0.076 Uiso 1 1 calc R . .
C31 C 0.24697(18) 0.12070(13) 0.26022(13) 0.0334(6) Uani 1 1 d . . .
C32 C 0.27234(19) 0.18360(13) 0.24666(14) 0.0382(7) Uani 1 1 d . . .
C33 C 0.3088(2) 0.19601(15) 0.18823(15) 0.0458(8) Uani 1 1 d . A .
H33 H 0.3224 0.2387 0.1781 0.055 Uiso 1 1 calc R . .
C35 C 0.3095(2) 0.08749(15) 0.16105(15) 0.0467(8) Uani 1 1 d . A .
H35 H 0.3251 0.0544 0.1328 0.056 Uiso 1 1 calc R . .
C36 C 0.2705(2) 0.07170(14) 0.21837(13) 0.0394(7) Uani 1 1 d . . .
C37 C 0.2671(2) 0.23898(13) 0.29349(14) 0.0392(7) Uani 1 1 d . . .
H37 H 0.2515 0.2214 0.3362 0.047 Uiso 1 1 calc R . .
C38 C 0.3576(2) 0.27401(14) 0.30508(16) 0.0513(8) Uani 1 1 d . . .
H38A H 0.4051 0.2435 0.3179 0.077 Uiso 1 1 calc R . .
H38B H 0.3533 0.3054 0.3397 0.077 Uiso 1 1 calc R . .
H38C H 0.3719 0.2955 0.2650 0.077 Uiso 1 1 calc R . .
C39 C 0.1934(2) 0.28650(14) 0.27108(16) 0.0493(8) Uani 1 1 d . . .
H39A H 0.2080 0.3059 0.2300 0.074 Uiso 1 1 calc R . .
H39B H 0.1895 0.3195 0.3041 0.074 Uiso 1 1 calc R . .
H39C H 0.1356 0.2644 0.2648 0.074 Uiso 1 1 calc R . .
C34 C 0.3262(2) 0.14915(16) 0.14388(15) 0.0482(8) Uani 1 1 d D . .
C40 C 0.3688(6) 0.1645(5) 0.0813(3) 0.065(3) Uani 0.745(10) 1 d PDU A 1
H40 H 0.3686 0.1241 0.0560 0.078 Uiso 0.745(10) 1 calc PR A 1
C41 C 0.3141(6) 0.2113(4) 0.0394(3) 0.103(3) Uani 0.745(10) 1 d PDU A 1
H41A H 0.2520 0.1963 0.0328 0.155 Uiso 0.745(10) 1 calc PR A 1
H41B H 0.3399 0.2153 -0.0028 0.155 Uiso 0.745(10) 1 calc PR A 1
H41C H 0.3151 0.2527 0.0609 0.155 Uiso 0.745(10) 1 calc PR A 1
C42 C 0.4652(5) 0.1831(5) 0.0932(4) 0.113(3) Uani 0.745(10) 1 d PDU A 1
H42A H 0.4693 0.2229 0.1176 0.170 Uiso 0.745(10) 1 calc PR A 1
H42B H 0.4917 0.1887 0.0516 0.170 Uiso 0.745(10) 1 calc PR A 1
H42C H 0.4978 0.1498 0.1183 0.170 Uiso 0.745(10) 1 calc PR A 1
C40A C 0.3593(17) 0.1596(15) 0.0769(8) 0.067(8) Uani 0.255(10) 1 d PDU A 2
H40A H 0.4026 0.1245 0.0698 0.080 Uiso 0.255(10) 1 calc PR A 2
C41A C 0.2853(14) 0.1545(13) 0.0232(8) 0.110(8) Uani 0.255(10) 1 d PDU A 2
H41D H 0.2600 0.1116 0.0227 0.165 Uiso 0.255(10) 1 calc PR A 2
H41E H 0.3099 0.1632 -0.0186 0.165 Uiso 0.255(10) 1 calc PR A 2
H41F H 0.2380 0.1853 0.0306 0.165 Uiso 0.255(10) 1 calc PR A 2
C42A C 0.411(2) 0.2204(13) 0.0732(13) 0.137(11) Uani 0.255(10) 1 d PDU A 2
H42D H 0.3694 0.2556 0.0640 0.205 Uiso 0.255(10) 1 calc PR A 2
H42E H 0.4526 0.2174 0.0386 0.205 Uiso 0.255(10) 1 calc PR A 2
H42F H 0.4457 0.2280 0.1148 0.205 Uiso 0.255(10) 1 calc PR A 2
C43 C 0.2625(2) 0.00126(13) 0.23292(14) 0.0413(7) Uani 1 1 d . . .
H43 H 0.2363 -0.0031 0.2759 0.050 Uiso 1 1 calc R . .
C44 C 0.3558(2) -0.02985(15) 0.23834(16) 0.0490(8) Uani 1 1 d . . .
H44A H 0.3810 -0.0292 0.1958 0.073 Uiso 1 1 calc R . .
H44B H 0.3504 -0.0738 0.2529 0.073 Uiso 1 1 calc R . .
H44C H 0.3955 -0.0064 0.2698 0.073 Uiso 1 1 calc R . .
C45 C 0.1997(2) -0.03282(15) 0.18204(15) 0.0495(8) Uani 1 1 d . . .
H45A H 0.1413 -0.0113 0.1781 0.074 Uiso 1 1 calc R . .
H45B H 0.1915 -0.0768 0.1955 0.074 Uiso 1 1 calc R . .
H45C H 0.2262 -0.0321 0.1400 0.074 Uiso 1 1 calc R . .
B1 B 0.2712(2) 0.18587(15) 0.53727(16) 0.0369(8) Uani 1 1 d . . .
C51 C 0.23281(19) 0.23804(13) 0.58789(13) 0.0368(7) Uani 1 1 d . . .
F52 F 0.30728(12) 0.31811(8) 0.53169(9) 0.0528(5) Uani 1 1 d . . .
C52 C 0.2562(2) 0.30101(15) 0.58105(14) 0.0442(7) Uani 1 1 d . . .
F53 F 0.26097(15) 0.40978(9) 0.61074(11) 0.0736(6) Uani 1 1 d . . .
C53 C 0.2340(2) 0.35012(15) 0.62097(17) 0.0549(9) Uani 1 1 d . . .
F54 F 0.1624(2) 0.38271(11) 0.71279(13) 0.1077(10) Uani 1 1 d . . .
C54 C 0.1856(3) 0.33638(17) 0.67222(19) 0.0674(11) Uani 1 1 d . . .
F55 F 0.1067(2) 0.26195(12) 0.73120(12) 0.1057(9) Uani 1 1 d U . .
C55 C 0.1575(3) 0.27514(18) 0.68171(18) 0.0673(10) Uani 1 1 d . . .
F56 F 0.15041(15) 0.16935(9) 0.65299(9) 0.0651(6) Uani 1 1 d . . .
C56 C 0.1818(2) 0.22819(15) 0.63976(15) 0.0480(8) Uani 1 1 d . . .
C61 C 0.38253(19) 0.19060(13) 0.54845(14) 0.0378(7) Uani 1 1 d . . .
F62 F 0.37367(13) 0.15294(9) 0.65614(8) 0.0571(5) Uani 1 1 d . . .
C62 C 0.4238(2) 0.16943(14) 0.60710(15) 0.0440(7) Uani 1 1 d . . .
F63 F 0.55013(15) 0.14340(10) 0.67812(11) 0.0854(8) Uani 1 1 d . . .
C63 C 0.5162(2) 0.16479(15) 0.61946(18) 0.0558(9) Uani 1 1 d . . .
F64 F 0.66176(14) 0.17787(13) 0.58534(14) 0.0977(9) Uani 1 1 d . . .
C64 C 0.5710(2) 0.18227(18) 0.5737(2) 0.0622(10) Uani 1 1 d . . .
F65 F 0.58972(14) 0.22506(13) 0.47047(12) 0.0876(8) Uani 1 1 d . . .
C65 C 0.5353(2) 0.20549(18) 0.51554(18) 0.0569(9) Uani 1 1 d . . .
F66 F 0.41426(12) 0.23492(10) 0.44669(9) 0.0597(5) Uani 1 1 d . . .
C66 C 0.4431(2) 0.20988(15) 0.50492(15) 0.0440(7) Uani 1 1 d . . .
C71 C 0.22347(18) 0.00999(13) 0.54831(13) 0.0338(6) Uani 1 1 d . . .
C72 C 0.2469(2) -0.04770(14) 0.52099(14) 0.0412(7) Uani 1 1 d . . .
H72 H 0.2760 -0.0480 0.4816 0.049 Uiso 1 1 calc R . .
C73 C 0.2280(2) -0.10461(15) 0.55084(16) 0.0482(8) Uani 1 1 d . . .
H73 H 0.2447 -0.1436 0.5321 0.058 Uiso 1 1 calc R . .
C74 C 0.1847(2) -0.10444(16) 0.60787(17) 0.0525(8) Uani 1 1 d . . .
H74 H 0.1713 -0.1433 0.6282 0.063 Uiso 1 1 calc R . .
C75 C 0.1613(2) -0.04789(15) 0.63501(17) 0.0534(9) Uani 1 1 d . . .
H75 H 0.1313 -0.0477 0.6740 0.064 Uiso 1 1 calc R . .
C76 C 0.1814(2) 0.00917(14) 0.60551(15) 0.0422(7) Uani 1 1 d . . .
H76 H 0.1659 0.0480 0.6251 0.051 Uiso 1 1 calc R . .
C81 C 0.40779(18) 0.05718(13) 0.39134(13) 0.0325(6) Uani 1 1 d . . .
C82 C 0.43580(19) 0.10329(14) 0.34962(15) 0.0416(7) Uani 1 1 d . . .
H82 H 0.3982 0.1386 0.3386 0.050 Uiso 1 1 calc R . .
C83 C 0.5190(2) 0.09784(16) 0.32393(16) 0.0505(8) Uani 1 1 d . . .
H83 H 0.5382 0.1296 0.2954 0.061 Uiso 1 1 calc R . .
C84 C 0.5738(2) 0.04686(16) 0.33956(16) 0.0503(8) Uani 1 1 d . . .
H84 H 0.6302 0.0430 0.3214 0.060 Uiso 1 1 calc R . .
C85 C 0.5464(2) 0.00126(15) 0.38182(15) 0.0445(7) Uani 1 1 d . . .
H85 H 0.5844 -0.0339 0.3927 0.053 Uiso 1 1 calc R . .
C86 C 0.46410(19) 0.00627(13) 0.40861(14) 0.0362(6) Uani 1 1 d . . .
H86 H 0.4463 -0.0247 0.4385 0.043 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C6 1.762(3) . ?
P1 C31 1.828(3) . ?
P1 C11 1.844(3) . ?
P1 C1 1.859(3) . ?
O1 C4 1.362(3) . ?
O1 B1 1.510(4) . ?
O2 C7 1.352(3) . ?
O2 C4 1.511(3) . ?
C1 C2 1.564(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.531(4) . ?
C2 C8 1.533(4) . ?
C2 C5 1.548(4) . ?
C3 B1 1.632(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C71 1.516(4) . ?
C4 C5 1.555(4) . ?
C5 C6 1.515(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.363(4) . ?
C7 C81 1.470(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C16 1.412(4) . ?
C11 C12 1.422(4) . ?
C12 C13 1.394(4) . ?
C12 C17 1.519(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 C20 1.515(4) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C23 1.526(4) . ?
C17 C19 1.533(4) . ?
C17 C18 1.538(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.510(6) . ?
C20 C21 1.512(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.526(4) . ?
C23 C25 1.527(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C36 1.409(4) . ?
C31 C32 1.414(4) . ?
C32 C33 1.384(4) . ?
C32 C37 1.523(4) . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C35 C34 1.377(4) . ?
C35 C36 1.397(4) . ?
C35 H35 0.9500 . ?
C36 C43 1.524(4) . ?
C37 C39 1.534(4) . ?
C37 C38 1.542(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C34 C40 1.516(6) . ?
C34 C40A 1.518(16) . ?
C40 C42 1.492(9) . ?
C40 C41 1.513(9) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40A C42A 1.506(15) . ?
C40A C41A 1.510(16) . ?
C40A H40A 1.0000 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 C45 1.534(4) . ?
C43 C44 1.535(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
B1 C51 1.650(4) . ?
B1 C61 1.662(4) . ?
C51 C56 1.374(4) . ?
C51 C52 1.384(4) . ?
F52 C52 1.365(3) . ?
C52 C53 1.380(4) . ?
F53 C53 1.343(4) . ?
C53 C54 1.355(5) . ?
F54 C54 1.349(4) . ?
C54 C55 1.377(5) . ?
F55 C55 1.345(4) . ?
C55 C56 1.382(5) . ?
F56 C56 1.362(4) . ?
C61 C66 1.382(4) . ?
C61 C62 1.391(4) . ?
F62 C62 1.348(4) . ?
C62 C63 1.386(5) . ?
F63 C63 1.355(4) . ?
C63 C64 1.345(5) . ?
F64 C64 1.360(4) . ?
C64 C65 1.368(5) . ?
F65 C65 1.344(4) . ?
C65 C66 1.379(4) . ?
F66 C66 1.354(3) . ?
C71 C76 1.377(4) . ?
C71 C72 1.397(4) . ?
C72 C73 1.389(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.375(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.392(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.385(4) . ?
C81 C86 1.394(4) . ?
C82 C83 1.390(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.375(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.381(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.387(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 P1 C31 116.55(13) . . ?
C6 P1 C11 116.54(12) . . ?
C31 P1 C11 106.49(12) . . ?
C6 P1 C1 92.47(12) . . ?
C31 P1 C1 121.58(12) . . ?
C11 P1 C1 102.61(13) . . ?
C4 O1 B1 119.0(2) . . ?
C7 O2 C4 110.33(19) . . ?
C2 C1 P1 108.32(17) . . ?
C2 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C3 C2 C8 112.5(2) . . ?
C3 C2 C5 107.5(2) . . ?
C8 C2 C5 111.9(2) . . ?
C3 C2 C1 112.8(2) . . ?
C8 C2 C1 107.8(2) . . ?
C5 C2 C1 104.0(2) . . ?
C2 C3 B1 112.7(2) . . ?
C2 C3 H3A 109.1 . . ?
B1 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
B1 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
O1 C4 O2 109.5(2) . . ?
O1 C4 C71 110.1(2) . . ?
O2 C4 C71 105.4(2) . . ?
O1 C4 C5 114.3(2) . . ?
O2 C4 C5 103.0(2) . . ?
C71 C4 C5 113.8(2) . . ?
C6 C5 C2 105.8(2) . . ?
C6 C5 C4 103.4(2) . . ?
C2 C5 C4 115.4(2) . . ?
C6 C5 H5 110.6 . . ?
C2 C5 H5 110.6 . . ?
C4 C5 H5 110.6 . . ?
C7 C6 C5 109.2(2) . . ?
C7 C6 P1 136.4(2) . . ?
C5 C6 P1 107.88(18) . . ?
O2 C7 C6 112.7(2) . . ?
O2 C7 C81 112.7(2) . . ?
C6 C7 C81 134.5(2) . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C11 C12 119.1(2) . . ?
C16 C11 P1 125.8(2) . . ?
C12 C11 P1 115.1(2) . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 C17 116.7(2) . . ?
C11 C12 C17 124.6(2) . . ?
C14 C13 C12 122.9(3) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C13 117.1(3) . . ?
C15 C14 C20 122.6(3) . . ?
C13 C14 C20 120.3(3) . . ?
C14 C15 C16 123.3(3) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C11 118.7(2) . . ?
C15 C16 C23 115.7(2) . . ?
C11 C16 C23 125.6(2) . . ?
C12 C17 C19 112.1(3) . . ?
C12 C17 C18 111.3(3) . . ?
C19 C17 C18 110.7(3) . . ?
C12 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
C18 C17 H17 107.5 . . ?
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 . . ?
C22 C20 C21 111.9(4) . . ?
C22 C20 C14 111.1(3) . . ?
C21 C20 C14 112.4(3) . . ?
C22 C20 H20 107.0 . . ?
C21 C20 H20 107.0 . . ?
C14 C20 H20 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 113.4(2) . . ?
C16 C23 C25 110.1(2) . . ?
C24 C23 C25 109.7(3) . . ?
C16 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C36 C31 C32 119.0(3) . . ?
C36 C31 P1 117.0(2) . . ?
C32 C31 P1 123.8(2) . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 C37 116.7(3) . . ?
C31 C32 C37 124.6(3) . . ?
C32 C33 C34 123.1(3) . . ?
C32 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C34 C35 C36 122.6(3) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 C43 116.3(3) . . ?
C31 C36 C43 124.7(3) . . ?
C32 C37 C39 112.3(2) . . ?
C32 C37 C38 112.4(3) . . ?
C39 C37 C38 109.4(2) . . ?
C32 C37 H37 107.5 . . ?
C39 C37 H37 107.5 . . ?
C38 C37 H37 107.5 . . ?
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 . . ?
C35 C34 C33 117.3(3) . . ?
C35 C34 C40 121.1(5) . . ?
C33 C34 C40 121.4(5) . . ?
C35 C34 C40A 116.7(12) . . ?
C33 C34 C40A 126.0(13) . . ?
C40 C34 C40A 7.3(11) . . ?
C42 C40 C41 113.2(7) . . ?
C42 C40 C34 112.0(6) . . ?
C41 C40 C34 112.7(7) . . ?
C42 C40 H40 106.1 . . ?
C41 C40 H40 106.1 . . ?
C34 C40 H40 106.1 . . ?
C42A C40A C41A 112(2) . . ?
C42A C40A C34 111.9(18) . . ?
C41A C40A C34 112.9(15) . . ?
C42A C40A H40A 106.5 . . ?
C41A C40A H40A 106.5 . . ?
C34 C40A H40A 106.5 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C36 C43 C45 112.1(2) . . ?
C36 C43 C44 110.3(3) . . ?
C45 C43 C44 110.7(2) . . ?
C36 C43 H43 107.9 . . ?
C45 C43 H43 107.9 . . ?
C44 C43 H43 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 B1 C3 109.8(2) . . ?
O1 B1 C51 108.9(2) . . ?
C3 B1 C51 112.2(2) . . ?
O1 B1 C61 105.5(2) . . ?
C3 B1 C61 115.0(2) . . ?
C51 B1 C61 105.2(2) . . ?
C56 C51 C52 112.5(3) . . ?
C56 C51 B1 129.1(3) . . ?
C52 C51 B1 118.3(3) . . ?
F52 C52 C53 114.8(3) . . ?
F52 C52 C51 119.3(3) . . ?
C53 C52 C51 126.0(3) . . ?
F53 C53 C54 120.4(3) . . ?
F53 C53 C52 121.5(3) . . ?
C54 C53 C52 118.1(3) . . ?
F54 C54 C53 120.3(3) . . ?
F54 C54 C55 119.8(3) . . ?
C53 C54 C55 119.8(3) . . ?
F55 C55 C54 119.8(3) . . ?
F55 C55 C56 121.0(3) . . ?
C54 C55 C56 119.2(3) . . ?
F56 C56 C51 120.8(3) . . ?
F56 C56 C55 114.7(3) . . ?
C51 C56 C55 124.4(3) . . ?
C66 C61 C62 113.1(3) . . ?
C66 C61 B1 128.4(2) . . ?
C62 C61 B1 118.3(3) . . ?
F62 C62 C63 116.2(3) . . ?
F62 C62 C61 120.2(3) . . ?
C63 C62 C61 123.6(3) . . ?
C64 C63 F63 120.9(3) . . ?
C64 C63 C62 119.9(3) . . ?
F63 C63 C62 119.3(4) . . ?
C63 C64 F64 120.3(4) . . ?
C63 C64 C65 119.8(3) . . ?
F64 C64 C65 119.8(4) . . ?
F65 C65 C64 120.1(3) . . ?
F65 C65 C66 121.0(3) . . ?
C64 C65 C66 118.9(3) . . ?
F66 C66 C65 114.5(3) . . ?
F66 C66 C61 120.8(3) . . ?
C65 C66 C61 124.7(3) . . ?
C76 C71 C72 118.6(3) . . ?
C76 C71 C4 120.6(3) . . ?
C72 C71 C4 120.8(2) . . ?
C73 C72 C71 120.6(3) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C74 C73 C72 119.9(3) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C75 C74 C73 119.8(3) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C76 120.2(3) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 120.8(3) . . ?
C71 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C82 C81 C86 119.8(3) . . ?
C82 C81 C7 120.6(2) . . ?
C86 C81 C7 119.4(2) . . ?
C81 C82 C83 119.9(3) . . ?
C81 C82 H82 120.1 . . ?
C83 C82 H82 120.1 . . ?
C84 C83 C82 120.4(3) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 119.8(3) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C86 120.7(3) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C81 119.4(3) . . ?
C85 C86 H86 120.3 . . ?
C81 C86 H86 120.3 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 P1 C1 C2 1.8(2) . . . . ?
C31 P1 C1 C2 -121.66(19) . . . . ?
C11 P1 C1 C2 119.72(19) . . . . ?
P1 C1 C2 C3 88.7(2) . . . . ?
P1 C1 C2 C8 -146.49(19) . . . . ?
P1 C1 C2 C5 -27.5(2) . . . . ?
C8 C2 C3 B1 64.9(3) . . . . ?
C5 C2 C3 B1 -58.8(3) . . . . ?
C1 C2 C3 B1 -172.9(2) . . . . ?
B1 O1 C4 O2 60.9(3) . . . . ?
B1 O1 C4 C71 176.4(2) . . . . ?
B1 O1 C4 C5 -54.0(3) . . . . ?
C7 O2 C4 O1 -128.6(2) . . . . ?
C7 O2 C4 C71 113.0(2) . . . . ?
C7 O2 C4 C5 -6.6(3) . . . . ?
C3 C2 C5 C6 -73.6(2) . . . . ?
C8 C2 C5 C6 162.4(2) . . . . ?
C1 C2 C5 C6 46.3(3) . . . . ?
C3 C2 C5 C4 40.0(3) . . . . ?
C8 C2 C5 C4 -84.0(3) . . . . ?
C1 C2 C5 C4 159.9(2) . . . . ?
O1 C4 C5 C6 129.2(2) . . . . ?
O2 C4 C5 C6 10.4(2) . . . . ?
C71 C4 C5 C6 -103.2(3) . . . . ?
O1 C4 C5 C2 14.2(3) . . . . ?
O2 C4 C5 C2 -104.5(2) . . . . ?
C71 C4 C5 C2 141.9(2) . . . . ?
C2 C5 C6 C7 110.1(2) . . . . ?
C4 C5 C6 C7 -11.6(3) . . . . ?
C2 C5 C6 P1 -46.6(2) . . . . ?
C4 C5 C6 P1 -168.28(17) . . . . ?
C31 P1 C6 C7 5.7(3) . . . . ?
C11 P1 C6 C7 132.9(3) . . . . ?
C1 P1 C6 C7 -121.7(3) . . . . ?
C31 P1 C6 C5 152.95(17) . . . . ?
C11 P1 C6 C5 -79.9(2) . . . . ?
C1 P1 C6 C5 25.53(19) . . . . ?
C4 O2 C7 C6 -0.7(3) . . . . ?
C4 O2 C7 C81 178.4(2) . . . . ?
C5 C6 C7 O2 8.1(3) . . . . ?
P1 C6 C7 O2 155.0(2) . . . . ?
C5 C6 C7 C81 -170.8(3) . . . . ?
P1 C6 C7 C81 -23.9(5) . . . . ?
C6 P1 C11 C16 -10.7(3) . . . . ?
C31 P1 C11 C16 121.3(3) . . . . ?
C1 P1 C11 C16 -109.9(3) . . . . ?
C6 P1 C11 C12 171.0(2) . . . . ?
C31 P1 C11 C12 -57.0(2) . . . . ?
C1 P1 C11 C12 71.7(2) . . . . ?
C16 C11 C12 C13 -4.7(4) . . . . ?
P1 C11 C12 C13 173.8(2) . . . . ?
C16 C11 C12 C17 173.4(3) . . . . ?
P1 C11 C12 C17 -8.2(4) . . . . ?
C11 C12 C13 C14 1.5(5) . . . . ?
C17 C12 C13 C14 -176.7(3) . . . . ?
C12 C13 C14 C15 2.7(5) . . . . ?
C12 C13 C14 C20 -179.3(3) . . . . ?
C13 C14 C15 C16 -3.9(5) . . . . ?
C20 C14 C15 C16 178.2(3) . . . . ?
C14 C15 C16 C11 0.8(5) . . . . ?
C14 C15 C16 C23 178.9(3) . . . . ?
C12 C11 C16 C15 3.6(4) . . . . ?
P1 C11 C16 C15 -174.7(2) . . . . ?
C12 C11 C16 C23 -174.3(3) . . . . ?
P1 C11 C16 C23 7.4(4) . . . . ?
C13 C12 C17 C19 -61.1(4) . . . . ?
C11 C12 C17 C19 120.8(3) . . . . ?
C13 C12 C17 C18 63.5(4) . . . . ?
C11 C12 C17 C18 -114.6(3) . . . . ?
C15 C14 C20 C22 82.6(5) . . . . ?
C13 C14 C20 C22 -95.3(4) . . . . ?
C15 C14 C20 C21 -43.7(5) . . . . ?
C13 C14 C20 C21 138.5(4) . . . . ?
C15 C16 C23 C24 56.5(4) . . . . ?
C11 C16 C23 C24 -125.5(3) . . . . ?
C15 C16 C23 C25 -66.8(3) . . . . ?
C11 C16 C23 C25 111.1(3) . . . . ?
C6 P1 C31 C36 85.5(2) . . . . ?
C11 P1 C31 C36 -46.5(2) . . . . ?
C1 P1 C31 C36 -163.2(2) . . . . ?
C6 P1 C31 C32 -99.2(2) . . . . ?
C11 P1 C31 C32 128.8(2) . . . . ?
C1 P1 C31 C32 12.1(3) . . . . ?
C36 C31 C32 C33 8.5(4) . . . . ?
P1 C31 C32 C33 -166.8(2) . . . . ?
C36 C31 C32 C37 -168.1(3) . . . . ?
P1 C31 C32 C37 16.6(4) . . . . ?
C31 C32 C33 C34 -3.7(5) . . . . ?
C37 C32 C33 C34 173.2(3) . . . . ?
C34 C35 C36 C31 0.2(5) . . . . ?
C34 C35 C36 C43 -175.8(3) . . . . ?
C32 C31 C36 C35 -6.9(4) . . . . ?
P1 C31 C36 C35 168.7(2) . . . . ?
C32 C31 C36 C43 168.8(3) . . . . ?
P1 C31 C36 C43 -15.6(4) . . . . ?
C33 C32 C37 C39 73.2(3) . . . . ?
C31 C32 C37 C39 -110.1(3) . . . . ?
C33 C32 C37 C38 -50.7(3) . . . . ?
C31 C32 C37 C38 125.9(3) . . . . ?
C36 C35 C34 C33 4.6(5) . . . . ?
C36 C35 C34 C40 179.9(5) . . . . ?
C36 C35 C34 C40A -173.5(11) . . . . ?
C32 C33 C34 C35 -2.8(5) . . . . ?
C32 C33 C34 C40 -178.1(5) . . . . ?
C32 C33 C34 C40A 175.1(12) . . . . ?
C35 C34 C40 C42 -104.8(8) . . . . ?
C33 C34 C40 C42 70.3(9) . . . . ?
C40A C34 C40 C42 -159(14) . . . . ?
C35 C34 C40 C41 126.2(7) . . . . ?
C33 C34 C40 C41 -58.7(8) . . . . ?
C40A C34 C40 C41 72(13) . . . . ?
C35 C34 C40A C42A -155.8(19) . . . . ?
C33 C34 C40A C42A 26(3) . . . . ?
C40 C34 C40A C42A -27(12) . . . . ?
C35 C34 C40A C41A 77(3) . . . . ?
C33 C34 C40A C41A -101(2) . . . . ?
C40 C34 C40A C41A -154(15) . . . . ?
C35 C36 C43 C45 -64.0(4) . . . . ?
C31 C36 C43 C45 120.2(3) . . . . ?
C35 C36 C43 C44 59.8(3) . . . . ?
C31 C36 C43 C44 -115.9(3) . . . . ?
C4 O1 B1 C3 33.1(3) . . . . ?
C4 O1 B1 C51 156.2(2) . . . . ?
C4 O1 B1 C61 -91.3(3) . . . . ?
C2 C3 B1 O1 25.6(3) . . . . ?
C2 C3 B1 C51 -95.6(3) . . . . ?
C2 C3 B1 C61 144.3(2) . . . . ?
O1 B1 C51 C56 -4.4(4) . . . . ?
C3 B1 C51 C56 117.3(3) . . . . ?
C61 B1 C51 C56 -117.0(3) . . . . ?
O1 B1 C51 C52 172.6(2) . . . . ?
C3 B1 C51 C52 -65.7(3) . . . . ?
C61 B1 C51 C52 60.0(3) . . . . ?
C56 C51 C52 F52 179.7(3) . . . . ?
B1 C51 C52 F52 2.2(4) . . . . ?
C56 C51 C52 C53 1.0(5) . . . . ?
B1 C51 C52 C53 -176.5(3) . . . . ?
F52 C52 C53 F53 0.4(5) . . . . ?
C51 C52 C53 F53 179.1(3) . . . . ?
F52 C52 C53 C54 -178.1(3) . . . . ?
C51 C52 C53 C54 0.7(5) . . . . ?
F53 C53 C54 F54 1.4(6) . . . . ?
C52 C53 C54 F54 179.8(3) . . . . ?
F53 C53 C54 C55 179.2(4) . . . . ?
C52 C53 C54 C55 -2.3(6) . . . . ?
F54 C54 C55 F55 0.3(6) . . . . ?
C53 C54 C55 F55 -177.6(4) . . . . ?
F54 C54 C55 C56 180.0(4) . . . . ?
C53 C54 C55 C56 2.1(6) . . . . ?
C52 C51 C56 F56 178.2(3) . . . . ?
B1 C51 C56 F56 -4.7(5) . . . . ?
C52 C51 C56 C55 -1.3(5) . . . . ?
B1 C51 C56 C55 175.9(3) . . . . ?
F55 C55 C56 F56 0.0(5) . . . . ?
C54 C55 C56 F56 -179.7(4) . . . . ?
F55 C55 C56 C51 179.4(3) . . . . ?
C54 C55 C56 C51 -0.2(6) . . . . ?
O1 B1 C61 C66 129.4(3) . . . . ?
C3 B1 C61 C66 8.3(4) . . . . ?
C51 B1 C61 C66 -115.6(3) . . . . ?
O1 B1 C61 C62 -46.4(3) . . . . ?
C3 B1 C61 C62 -167.4(2) . . . . ?
C51 B1 C61 C62 68.6(3) . . . . ?
C66 C61 C62 F62 175.6(3) . . . . ?
B1 C61 C62 F62 -8.0(4) . . . . ?
C66 C61 C62 C63 -3.4(4) . . . . ?
B1 C61 C62 C63 173.0(3) . . . . ?
F62 C62 C63 C64 -177.9(3) . . . . ?
C61 C62 C63 C64 1.1(5) . . . . ?
F62 C62 C63 F63 1.2(4) . . . . ?
C61 C62 C63 F63 -179.8(3) . . . . ?
F63 C63 C64 F64 0.9(5) . . . . ?
C62 C63 C64 F64 -180.0(3) . . . . ?
F63 C63 C64 C65 -178.1(3) . . . . ?
C62 C63 C64 C65 1.0(5) . . . . ?
C63 C64 C65 F65 177.7(3) . . . . ?
F64 C64 C65 F65 -1.3(5) . . . . ?
C63 C64 C65 C66 -0.6(5) . . . . ?
F64 C64 C65 C66 -179.6(3) . . . . ?
F65 C65 C66 F66 0.0(5) . . . . ?
C64 C65 C66 F66 178.4(3) . . . . ?
F65 C65 C66 C61 179.6(3) . . . . ?
C64 C65 C66 C61 -2.0(5) . . . . ?
C62 C61 C66 F66 -176.6(3) . . . . ?
B1 C61 C66 F66 7.5(5) . . . . ?
C62 C61 C66 C65 3.8(4) . . . . ?
B1 C61 C66 C65 -172.1(3) . . . . ?
O1 C4 C71 C76 25.2(3) . . . . ?
O2 C4 C71 C76 143.3(2) . . . . ?
C5 C4 C71 C76 -104.6(3) . . . . ?
O1 C4 C71 C72 -156.2(2) . . . . ?
O2 C4 C71 C72 -38.1(3) . . . . ?
C5 C4 C71 C72 74.0(3) . . . . ?
C76 C71 C72 C73 0.1(4) . . . . ?
C4 C71 C72 C73 -178.5(3) . . . . ?
C71 C72 C73 C74 0.6(5) . . . . ?
C72 C73 C74 C75 -0.5(5) . . . . ?
C73 C74 C75 C76 -0.4(5) . . . . ?
C72 C71 C76 C75 -1.0(4) . . . . ?
C4 C71 C76 C75 177.6(3) . . . . ?
C74 C75 C76 C71 1.2(5) . . . . ?
O2 C7 C81 C82 -121.2(3) . . . . ?
C6 C7 C81 C82 57.7(4) . . . . ?
O2 C7 C81 C86 54.3(3) . . . . ?
C6 C7 C81 C86 -126.8(3) . . . . ?
C86 C81 C82 C83 1.5(4) . . . . ?
C7 C81 C82 C83 177.1(3) . . . . ?
C81 C82 C83 C84 0.1(5) . . . . ?
C82 C83 C84 C85 -1.0(5) . . . . ?
C83 C84 C85 C86 0.1(5) . . . . ?
C84 C85 C86 C81 1.5(4) . . . . ?
C82 C81 C86 C85 -2.3(4) . . . . ?
C7 C81 C86 C85 -178.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_erk8763
_database_code_depnum_ccdc_archive 'CCDC 1812415'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
'Organisch-Chemisches Institut, WWU University of M?nster'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H64 B F10 O2 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1072.91

_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                   12.7327(7)
_cell_length_b                   15.3551(9)
_cell_length_c                   16.4471(10)
_cell_angle_alpha                91.125(2)
_cell_angle_beta                 96.291(2)
_cell_angle_gamma                102.327(2)
_cell_volume                     3119.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9188
_cell_measurement_theta_min      2.4942
_cell_measurement_theta_max      27.5546
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.102
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124

_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      101.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

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

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

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            51649
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.059 0.000 0.000 653 186 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Two badly disordered dichloromethane molecules were found in the
asymmetrical unit and could not be satisfactorily refined. The program
SQUEEZE (A. L. Spek J. Appl. Cryst., 2003, 36, 7-13) 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             11327
_reflns_number_gt                8673
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1404
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         11327
_refine_ls_number_parameters     697
_refine_ls_number_restraints     12
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+4.4804P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_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         0.352
_refine_diff_density_min         -0.373
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)


;
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.2650(2) 0.71498(19) 0.64315(17) 0.0132(6) Uani d . . . 1 . .
C C1 0.1437(2) 0.55568(16) 0.39632(15) 0.0137(5) Uani d . . . 1 . .
H H1A 0.0876 0.581 0.4196 0.016 Uiso calc U . R 1 . .
H H1B 0.1064 0.5067 0.3565 0.016 Uiso calc U . R 1 . .
O O1 0.40617(13) 0.81251(11) 0.51981(10) 0.0134(4) Uani d . . . 1 . .
P P1 0.22876(5) 0.64265(4) 0.34273(4) 0.01031(14) Uani d . . . 1 . .
C C2 0.2098(2) 0.51749(16) 0.46576(15) 0.0144(5) Uani d . . . 1 . .
H H2A 0.1607 0.4691 0.4906 0.017 Uiso calc U . R 1 . .
H H2B 0.2646 0.491 0.4419 0.017 Uiso calc U . R 1 . .
O O2 0.38322(13) 0.72689(11) 0.63480(10) 0.0131(4) Uani d . . . 1 . .
C C3 0.2677(2) 0.58707(16) 0.53347(15) 0.0131(5) Uani d . . . 1 . .
H H3 0.3047 0.5552 0.5765 0.016 Uiso calc U . R 1 . .
C C4 0.19470(19) 0.63663(16) 0.57553(15) 0.0124(5) Uani d . . . 1 . .
H H4A 0.1431 0.5933 0.6037 0.015 Uiso calc U . R 1 . .
H H4B 0.1523 0.6645 0.5335 0.015 Uiso calc U . R 1 . .
C C5 0.31075(19) 0.70501(16) 0.42690(14) 0.0106(5) Uani d . . . 1 . .
C C6 0.35549(19) 0.65338(16) 0.49663(14) 0.0112(5) Uani d . . . 1 . .
H H6 0.4075 0.6204 0.4756 0.013 Uiso calc U . R 1 . .
C C7 0.34092(19) 0.79360(17) 0.44840(15) 0.0123(5) Uani d . . . 1 . .
C C8 0.4191(2) 0.72860(16) 0.55985(15) 0.0120(5) Uani d . . . 1 . .
C C11 0.15730(19) 0.70872(16) 0.27253(15) 0.0117(5) Uani d . . . 1 . .
C C12 0.2126(2) 0.74858(16) 0.20748(15) 0.0146(5) Uani d . . . 1 . .
C C13 0.1542(2) 0.78185(17) 0.14318(16) 0.0187(6) Uani d . . . 1 . .
H H13 0.1914 0.8081 0.0997 0.022 Uiso calc U . R 1 . .
C C14 0.0443(2) 0.77815(18) 0.14010(17) 0.0219(6) Uani d . . . 1 . .
C C15 -0.0060(2) 0.74606(18) 0.20799(17) 0.0206(6) Uani d . . . 1 . .
H H15 -0.0804 0.7468 0.2084 0.025 Uiso calc U . R 1 . .
C C16 0.0466(2) 0.71304(16) 0.27505(15) 0.0140(5) Uani d . . . 1 . .
C C17 0.3348(2) 0.76481(17) 0.20502(16) 0.0173(6) Uani d . . . 1 . .
H H17 0.3677 0.7417 0.2559 0.021 Uiso calc U . R 1 . .
C C18 0.3642(2) 0.71676(19) 0.13083(16) 0.0209(6) Uani d . . . 1 . .
H H18A 0.3353 0.6524 0.1326 0.031 Uiso calc U . R 1 . .
H H18B 0.4431 0.7282 0.1322 0.031 Uiso calc U . R 1 . .
H H18C 0.3331 0.7389 0.0803 0.031 Uiso calc U . R 1 . .
C C19 0.3832(2) 0.86502(18) 0.20352(18) 0.0254(6) Uani d . . . 1 . .
H H19A 0.4624 0.8754 0.2117 0.038 Uiso calc U . R 1 . .
H H19B 0.3582 0.8966 0.2474 0.038 Uiso calc U . R 1 . .
H H19C 0.3601 0.8872 0.1505 0.038 Uiso calc U . R 1 . .
C C20 -0.0220(3) 0.8063(2) 0.06657(18) 0.0323(7) Uani d . . . 1 . .
H H20 -0.0869 0.823 0.0862 0.039 Uiso calc U . R 1 . .
C C21 -0.0620(3) 0.7262(3) 0.0051(2) 0.0479(10) Uani d . . . 1 . .
H H21A 0.0003 0.7091 -0.0159 0.072 Uiso calc U . R 1 . .
H H21B -0.1092 0.7426 -0.0405 0.072 Uiso calc U . R 1 . .
H H21C -0.1024 0.6759 0.0325 0.072 Uiso calc U . R 1 . .
C C22 0.0397(3) 0.8867(3) 0.0259(2) 0.0524(10) Uani d . . . 1 . .
H H22A 0.0695 0.935 0.0672 0.079 Uiso calc U . R 1 . .
H H22B -0.0096 0.9069 -0.0159 0.079 Uiso calc U . R 1 . .
H H22C 0.0988 0.8699 0.0003 0.079 Uiso calc U . R 1 . .
C C23 -0.0183(2) 0.68818(17) 0.34695(16) 0.0166(5) Uani d . . . 1 . .
H H23 0.0331 0.68 0.3952 0.02 Uiso calc U . R 1 . .
C C24 -0.1017(2) 0.60066(19) 0.32834(18) 0.0250(6) Uani d . . . 1 . .
H H24A -0.1507 0.6063 0.2794 0.038 Uiso calc U . R 1 . .
H H24B -0.1434 0.5872 0.3749 0.038 Uiso calc U . R 1 . .
H H24C -0.0645 0.5524 0.3187 0.038 Uiso calc U . R 1 . .
C C25 -0.0770(2) 0.7616(2) 0.37045(18) 0.0246(6) Uani d . . . 1 . .
H H25A -0.1368 0.7632 0.328 0.037 Uiso calc U . R 1 . .
H H25B -0.0259 0.8196 0.3754 0.037 Uiso calc U . R 1 . .
H H25C -0.1056 0.7486 0.4229 0.037 Uiso calc U . R 1 . .
C C31 0.2957(2) 0.57589(16) 0.27750(15) 0.0130(5) Uani d . . . 1 . .
C C32 0.2240(2) 0.51642(16) 0.21732(15) 0.0143(5) Uani d . . . 1 . .
C C33 0.2675(2) 0.46352(17) 0.16576(16) 0.0186(6) Uani d . . . 1 . .
H H33 0.2196 0.4236 0.1266 0.022 Uiso calc U . R 1 . .
C C34 0.3778(2) 0.46684(18) 0.16934(17) 0.0219(6) Uani d . . . 1 . .
C C35 0.4447(2) 0.52501(18) 0.22791(16) 0.0194(6) Uani d . . . 1 . .
H H35 0.5203 0.5277 0.2316 0.023 Uiso calc U . R 1 . .
C C36 0.4082(2) 0.57981(17) 0.28181(15) 0.0144(5) Uani d . . . 1 . .
C C37 0.1005(2) 0.50393(17) 0.20275(16) 0.0162(5) Uani d . . . 1 . .
H H37 0.0789 0.5456 0.242 0.019 Uiso calc U . R 1 . .
C C38 0.0616(2) 0.52682(18) 0.11573(16) 0.0204(6) Uani d . . . 1 . .
H H38A 0.0986 0.5876 0.105 0.031 Uiso calc U . R 1 . .
H H38B -0.0167 0.5229 0.1105 0.031 Uiso calc U . R 1 . .
H H38C 0.0781 0.4846 0.0761 0.031 Uiso calc U . R 1 . .
C C39 0.0449(2) 0.40842(18) 0.22055(17) 0.0224(6) Uani d . . . 1 . .
H H39A 0.059 0.3666 0.1794 0.034 Uiso calc U . R 1 . .
H H39B -0.0332 0.404 0.2185 0.034 Uiso calc U . R 1 . .
H H39C 0.0736 0.3937 0.2751 0.034 Uiso calc U . R 1 . .
C C40 0.4243(3) 0.4100(2) 0.11215(18) 0.0320(7) Uani d . . . 1 . .
H H40 0.504 0.4353 0.1168 0.038 Uiso calc U . R 1 . .
C C41 0.3809(3) 0.4150(3) 0.02363(19) 0.0446(9) Uani d . . . 1 . .
H H41A 0.3039 0.3858 0.0153 0.067 Uiso calc U . R 1 . .
H H41B 0.4207 0.3847 -0.0114 0.067 Uiso calc U . R 1 . .
H H41C 0.3898 0.4776 0.0095 0.067 Uiso calc U . R 1 . .
C C42 0.4100(5) 0.3161(3) 0.1376(3) 0.0815(17) Uani d U . . 1 . .
H H42A 0.3326 0.2893 0.1354 0.122 Uiso calc U . R 1 . .
H H42B 0.4448 0.3152 0.1937 0.122 Uiso calc U . R 1 . .
H H42C 0.4431 0.2821 0.1006 0.122 Uiso calc U . R 1 . .
C C43 0.4983(2) 0.63854(17) 0.34111(16) 0.0163(5) Uani d . . . 1 . .
H H43 0.4643 0.6763 0.3759 0.02 Uiso calc U . R 1 . .
C C44 0.5547(2) 0.57930(19) 0.39753(16) 0.0208(6) Uani d . . . 1 . .
H H44A 0.5001 0.5364 0.4223 0.031 Uiso calc U . R 1 . .
H H44B 0.6039 0.6167 0.4407 0.031 Uiso calc U . R 1 . .
H H44C 0.5959 0.5471 0.3654 0.031 Uiso calc U . R 1 . .
C C45 0.5835(2) 0.7009(2) 0.29681(17) 0.0233(6) Uani d . . . 1 . .
H H45A 0.6397 0.7356 0.3374 0.035 Uiso calc U . R 1 . .
H H45B 0.5485 0.7416 0.2639 0.035 Uiso calc U . R 1 . .
H H45C 0.6163 0.6652 0.2611 0.035 Uiso calc U . R 1 . .
C C51 0.2237(2) 0.80969(17) 0.62962(15) 0.0149(5) Uani d . . . 1 . .
C C52 0.1161(2) 0.81270(17) 0.60639(16) 0.0173(6) Uani d . . . 1 . .
F F52 0.03789(12) 0.73542(10) 0.60144(11) 0.0257(4) Uani d . . . 1 . .
C C53 0.0789(2) 0.88872(19) 0.59005(18) 0.0229(6) Uani d . . . 1 . .
F F53 -0.02758(13) 0.88513(12) 0.56893(12) 0.0376(5) Uani d . . . 1 . .
C C54 0.1512(2) 0.97007(18) 0.59642(19) 0.0272(7) Uani d . . . 1 . .
F F54 0.11671(16) 1.04574(11) 0.58083(13) 0.0423(5) Uani d . . . 1 . .
C C55 0.2579(2) 0.97247(18) 0.62132(19) 0.0262(7) Uani d . . . 1 . .
F F55 0.32950(15) 1.05209(11) 0.62992(13) 0.0420(5) Uani d . . . 1 . .
C C56 0.2911(2) 0.89407(18) 0.63863(17) 0.0199(6) Uani d . . . 1 . .
F F56 0.39645(12) 0.90448(11) 0.66930(11) 0.0292(4) Uani d . . . 1 . .
C C61 0.25665(19) 0.68468(17) 0.73984(16) 0.0156(5) Uani d U . . 1 . .
C C62 0.2300(2) 0.73272(19) 0.80374(17) 0.0229(6) Uani d . . . 1 . .
F F62 0.21032(17) 0.81562(12) 0.79301(10) 0.0410(5) Uani d . . . 1 . .
C C63 0.2224(2) 0.7032(2) 0.88230(17) 0.0276(7) Uani d . . . 1 . .
F F63 0.19655(18) 0.75552(15) 0.94067(11) 0.0487(6) Uani d . . . 1 . .
C C64 0.2389(2) 0.6205(2) 0.90073(16) 0.0267(7) Uani d . . . 1 . .
F F64 0.22795(15) 0.58869(13) 0.97581(10) 0.0397(5) Uani d . . . 1 . .
C C65 0.2668(2) 0.56922(19) 0.84040(17) 0.0224(6) Uani d . . . 1 . .
F F65 0.28320(15) 0.48665(11) 0.85620(10) 0.0347(4) Uani d . . . 1 . .
C C66 0.2769(2) 0.60258(18) 0.76378(15) 0.0170(6) Uani d . . . 1 . .
F F66 0.30861(13) 0.54859(10) 0.70971(9) 0.0222(4) Uani d . . . 1 . .
C C71 0.3135(2) 0.87454(16) 0.41296(15) 0.0134(5) Uani d . . . 1 . .
C C72 0.2057(2) 0.87924(17) 0.39363(16) 0.0183(6) Uani d . . . 1 . .
H H72 0.1497 0.8291 0.4008 0.022 Uiso calc U . R 1 . .
C C73 0.1797(2) 0.95726(18) 0.36386(18) 0.0243(6) Uani d . . . 1 . .
H H73 0.1061 0.9601 0.3502 0.029 Uiso calc U . R 1 . .
C C74 0.2613(2) 1.03059(18) 0.35427(18) 0.0260(7) Uani d . . . 1 . .
H H74 0.2438 1.0834 0.3329 0.031 Uiso calc U . R 1 . .
C C75 0.3686(2) 1.02688(18) 0.37585(18) 0.0234(6) Uani d . . . 1 . .
H H75 0.4243 1.0778 0.3704 0.028 Uiso calc U . R 1 . .
C C76 0.3953(2) 0.94964(17) 0.40528(16) 0.0172(6) Uani d . . . 1 . .
H H76 0.4689 0.9477 0.4202 0.021 Uiso calc U . R 1 . .
C C81 0.54020(19) 0.72950(16) 0.57047(15) 0.0133(5) Uani d . . . 1 . .
C C82 0.6119(2) 0.77920(17) 0.52230(16) 0.0158(5) Uani d . . . 1 . .
H H82 0.5867 0.8165 0.4827 0.019 Uiso calc U . R 1 . .
C C83 0.7203(2) 0.77467(18) 0.53179(17) 0.0209(6) Uani d . . . 1 . .
H H83 0.7689 0.8092 0.4988 0.025 Uiso calc U . R 1 . .
C C84 0.7579(2) 0.72017(18) 0.58904(18) 0.0223(6) Uani d . . . 1 . .
H H84 0.8322 0.7174 0.5955 0.027 Uiso calc U . R 1 . .
C C85 0.6863(2) 0.66942(19) 0.63711(17) 0.0210(6) Uani d . . . 1 . .
H H85 0.7116 0.6316 0.6761 0.025 Uiso calc U . R 1 . .
C C86 0.5778(2) 0.67405(17) 0.62813(16) 0.0178(6) Uani d . . . 1 . .
H H86 0.5292 0.6396 0.6611 0.021 Uiso calc U . R 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 . 1.500(3) ?
B1 C51 . 1.659(4) ?
B1 C4 . 1.660(4) ?
B1 C61 . 1.674(4) ?
C1 C2 . 1.544(3) ?
C1 P1 . 1.836(2) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
O1 C7 . 1.351(3) ?
O1 C8 . 1.490(3) ?
P1 C5 . 1.768(2) ?
P1 C11 . 1.844(2) ?
P1 C31 . 1.860(3) ?
C2 C3 . 1.537(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
O2 C8 . 1.360(3) ?
C3 C6 . 1.530(3) ?
C3 C4 . 1.531(3) ?
C3 H3 . 1.0 ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C7 . 1.361(3) ?
C5 C6 . 1.534(3) ?
C6 C8 . 1.562(3) ?
C6 H6 . 1.0 ?
C7 C71 . 1.475(3) ?
C8 C81 . 1.529(3) ?
C11 C12 . 1.422(3) ?
C11 C16 . 1.430(3) ?
C12 C13 . 1.394(4) ?
C12 C17 . 1.528(4) ?
C13 C14 . 1.383(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.394(4) ?
C14 C20 . 1.522(4) ?
C15 C16 . 1.388(4) ?
C15 H15 . 0.95 ?
C16 C23 . 1.524(3) ?
C17 C19 . 1.532(4) ?
C17 C18 . 1.535(4) ?
C17 H17 . 1.0 ?
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 C22 . 1.523(5) ?
C20 C21 . 1.538(5) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.527(4) ?
C23 C25 . 1.545(4) ?
C23 H23 . 1.0 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C31 C36 . 1.415(4) ?
C31 C32 . 1.434(3) ?
C32 C33 . 1.398(4) ?
C32 C37 . 1.534(4) ?
C33 C34 . 1.389(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.383(4) ?
C34 C40 . 1.518(4) ?
C35 C36 . 1.392(4) ?
C35 H35 . 0.95 ?
C36 C43 . 1.536(3) ?
C37 C38 . 1.535(4) ?
C37 C39 . 1.535(4) ?
C37 H37 . 1.0 ?
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 C42 . 1.489(5) ?
C40 C41 . 1.509(4) ?
C40 H40 . 1.0 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C44 . 1.539(4) ?
C43 C45 . 1.543(4) ?
C43 H43 . 1.0 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C51 C56 . 1.388(4) ?
C51 C52 . 1.393(4) ?
C52 C53 . 1.371(4) ?
C52 F52 . 1.371(3) ?
C53 F53 . 1.351(3) ?
C53 C54 . 1.379(4) ?
C54 F54 . 1.347(3) ?
C54 C55 . 1.367(4) ?
C55 F55 . 1.355(3) ?
C55 C56 . 1.383(4) ?
C56 F56 . 1.355(3) ?
C61 C62 . 1.385(4) ?
C61 C66 . 1.395(4) ?
C62 F62 . 1.360(3) ?
C62 C63 . 1.384(4) ?
C63 F63 . 1.352(3) ?
C63 C64 . 1.365(4) ?
C64 F64 . 1.347(3) ?
C64 C65 . 1.377(4) ?
C65 F65 . 1.354(3) ?
C65 C66 . 1.378(4) ?
C66 F66 . 1.354(3) ?
C71 C72 . 1.392(4) ?
C71 C76 . 1.397(4) ?
C72 C73 . 1.394(4) ?
C72 H72 . 0.95 ?
C73 C74 . 1.384(4) ?
C73 H73 . 0.95 ?
C74 C75 . 1.387(4) ?
C74 H74 . 0.95 ?
C75 C76 . 1.384(4) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
C81 C82 . 1.389(4) ?
C81 C86 . 1.400(4) ?
C82 C83 . 1.388(4) ?
C82 H82 . 0.95 ?
C83 C84 . 1.386(4) ?
C83 H83 . 0.95 ?
C84 C85 . 1.394(4) ?
C84 H84 . 0.95 ?
C85 C86 . 1.389(4) ?
C85 H85 . 0.95 ?
C86 H86 . 0.95 ?

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 C51 . . 111.4(2) ?
O2 B1 C4 . . 109.3(2) ?
C51 B1 C4 . . 110.2(2) ?
O2 B1 C61 . . 103.36(19) ?
C51 B1 C61 . . 110.1(2) ?
C4 B1 C61 . . 112.4(2) ?
C2 C1 P1 . . 112.29(17) ?
C2 C1 H1A . . 109.1 ?
P1 C1 H1A . . 109.1 ?
C2 C1 H1B . . 109.1 ?
P1 C1 H1B . . 109.1 ?
H1A C1 H1B . . 107.9 ?
C7 O1 C8 . . 110.33(18) ?
C5 P1 C1 . . 100.42(11) ?
C5 P1 C11 . . 114.51(11) ?
C1 P1 C11 . . 116.45(11) ?
C5 P1 C31 . . 116.77(11) ?
C1 P1 C31 . . 102.08(11) ?
C11 P1 C31 . . 106.28(11) ?
C3 C2 C1 . . 113.9(2) ?
C3 C2 H2A . . 108.8 ?
C1 C2 H2A . . 108.8 ?
C3 C2 H2B . . 108.8 ?
C1 C2 H2B . . 108.8 ?
H2A C2 H2B . . 107.7 ?
C8 O2 B1 . . 121.03(19) ?
C6 C3 C4 . . 110.3(2) ?
C6 C3 C2 . . 107.9(2) ?
C4 C3 C2 . . 115.6(2) ?
C6 C3 H3 . . 107.5 ?
C4 C3 H3 . . 107.5 ?
C2 C3 H3 . . 107.5 ?
C3 C4 B1 . . 112.18(19) ?
C3 C4 H4A . . 109.2 ?
B1 C4 H4A . . 109.2 ?
C3 C4 H4B . . 109.2 ?
B1 C4 H4B . . 109.2 ?
H4A C4 H4B . . 107.9 ?
C7 C5 C6 . . 108.1(2) ?
C7 C5 P1 . . 133.9(2) ?
C6 C5 P1 . . 117.81(17) ?
C3 C6 C5 . . 113.5(2) ?
C3 C6 C8 . . 112.62(19) ?
C5 C6 C8 . . 103.47(19) ?
C3 C6 H6 . . 109.0 ?
C5 C6 H6 . . 109.0 ?
C8 C6 H6 . . 109.0 ?
O1 C7 C5 . . 114.1(2) ?
O1 C7 C71 . . 111.8(2) ?
C5 C7 C71 . . 134.0(2) ?
O2 C8 O1 . . 109.84(18) ?
O2 C8 C81 . . 109.1(2) ?
O1 C8 C81 . . 106.96(19) ?
O2 C8 C6 . . 115.5(2) ?
O1 C8 C6 . . 103.75(18) ?
C81 C8 C6 . . 111.32(19) ?
C12 C11 C16 . . 119.1(2) ?
C12 C11 P1 . . 117.23(18) ?
C16 C11 P1 . . 123.26(18) ?
C13 C12 C11 . . 119.0(2) ?
C13 C12 C17 . . 116.0(2) ?
C11 C12 C17 . . 124.9(2) ?
C14 C13 C12 . . 122.7(2) ?
C14 C13 H13 . . 118.7 ?
C12 C13 H13 . . 118.7 ?
C13 C14 C15 . . 117.2(2) ?
C13 C14 C20 . . 123.0(3) ?
C15 C14 C20 . . 119.8(3) ?
C16 C15 C14 . . 123.6(3) ?
C16 C15 H15 . . 118.2 ?
C14 C15 H15 . . 118.2 ?
C15 C16 C11 . . 117.9(2) ?
C15 C16 C23 . . 116.5(2) ?
C11 C16 C23 . . 125.6(2) ?
C12 C17 C19 . . 110.2(2) ?
C12 C17 C18 . . 112.3(2) ?
C19 C17 C18 . . 109.4(2) ?
C12 C17 H17 . . 108.3 ?
C19 C17 H17 . . 108.3 ?
C18 C17 H17 . . 108.3 ?
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 ?
C14 C20 C22 . . 113.1(3) ?
C14 C20 C21 . . 109.1(3) ?
C22 C20 C21 . . 111.1(3) ?
C14 C20 H20 . . 107.8 ?
C22 C20 H20 . . 107.8 ?
C21 C20 H20 . . 107.8 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C16 C23 C24 . . 111.3(2) ?
C16 C23 C25 . . 112.2(2) ?
C24 C23 C25 . . 108.8(2) ?
C16 C23 H23 . . 108.1 ?
C24 C23 H23 . . 108.1 ?
C25 C23 H23 . . 108.1 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C36 C31 C32 . . 118.8(2) ?
C36 C31 P1 . . 126.10(19) ?
C32 C31 P1 . . 115.12(18) ?
C33 C32 C31 . . 118.9(2) ?
C33 C32 C37 . . 114.8(2) ?
C31 C32 C37 . . 126.2(2) ?
C34 C33 C32 . . 122.8(2) ?
C34 C33 H33 . . 118.6 ?
C32 C33 H33 . . 118.6 ?
C35 C34 C33 . . 116.7(2) ?
C35 C34 C40 . . 120.9(3) ?
C33 C34 C40 . . 122.3(3) ?
C34 C35 C36 . . 124.2(3) ?
C34 C35 H35 . . 117.9 ?
C36 C35 H35 . . 117.9 ?
C35 C36 C31 . . 118.5(2) ?
C35 C36 C43 . . 114.3(2) ?
C31 C36 C43 . . 127.1(2) ?
C32 C37 C38 . . 112.2(2) ?
C32 C37 C39 . . 110.6(2) ?
C38 C37 C39 . . 110.5(2) ?
C32 C37 H37 . . 107.8 ?
C38 C37 H37 . . 107.8 ?
C39 C37 H37 . . 107.8 ?
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 ?
C42 C40 C41 . . 111.7(3) ?
C42 C40 C34 . . 111.8(3) ?
C41 C40 C34 . . 112.5(3) ?
C42 C40 H40 . . 106.8 ?
C41 C40 H40 . . 106.8 ?
C34 C40 H40 . . 106.8 ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C36 C43 C44 . . 109.8(2) ?
C36 C43 C45 . . 112.9(2) ?
C44 C43 C45 . . 109.4(2) ?
C36 C43 H43 . . 108.2 ?
C44 C43 H43 . . 108.2 ?
C45 C43 H43 . . 108.2 ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C43 C45 H45A . . 109.5 ?
C43 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C43 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C56 C51 C52 . . 112.3(2) ?
C56 C51 B1 . . 124.7(2) ?
C52 C51 B1 . . 123.0(2) ?
C53 C52 F52 . . 115.3(2) ?
C53 C52 C51 . . 125.2(2) ?
F52 C52 C51 . . 119.5(2) ?
F53 C53 C52 . . 120.9(2) ?
F53 C53 C54 . . 119.7(2) ?
C52 C53 C54 . . 119.4(3) ?
F54 C54 C55 . . 120.8(3) ?
F54 C54 C53 . . 120.5(3) ?
C55 C54 C53 . . 118.6(3) ?
F55 C55 C54 . . 119.4(3) ?
F55 C55 C56 . . 120.8(3) ?
C54 C55 C56 . . 119.8(3) ?
F56 C56 C55 . . 115.1(2) ?
F56 C56 C51 . . 120.3(2) ?
C55 C56 C51 . . 124.5(3) ?
C62 C61 C66 . . 112.2(2) ?
C62 C61 B1 . . 127.3(2) ?
C66 C61 B1 . . 120.5(2) ?
F62 C62 C63 . . 114.5(2) ?
F62 C62 C61 . . 120.9(2) ?
C63 C62 C61 . . 124.6(3) ?
F63 C63 C64 . . 119.8(3) ?
F63 C63 C62 . . 120.0(3) ?
C64 C63 C62 . . 120.2(3) ?
F64 C64 C63 . . 121.4(3) ?
F64 C64 C65 . . 120.1(3) ?
C63 C64 C65 . . 118.5(3) ?
F65 C65 C64 . . 120.2(2) ?
F65 C65 C66 . . 120.5(2) ?
C64 C65 C66 . . 119.3(3) ?
F66 C66 C65 . . 114.8(2) ?
F66 C66 C61 . . 120.0(2) ?
C65 C66 C61 . . 125.2(2) ?
C72 C71 C76 . . 119.6(2) ?
C72 C71 C7 . . 120.2(2) ?
C76 C71 C7 . . 120.0(2) ?
C71 C72 C73 . . 120.2(2) ?
C71 C72 H72 . . 119.9 ?
C73 C72 H72 . . 119.9 ?
C74 C73 C72 . . 119.8(3) ?
C74 C73 H73 . . 120.1 ?
C72 C73 H73 . . 120.1 ?
C73 C74 C75 . . 120.0(3) ?
C73 C74 H74 . . 120.0 ?
C75 C74 H74 . . 120.0 ?
C76 C75 C74 . . 120.6(3) ?
C76 C75 H75 . . 119.7 ?
C74 C75 H75 . . 119.7 ?
C75 C76 C71 . . 119.7(2) ?
C75 C76 H76 . . 120.1 ?
C71 C76 H76 . . 120.1 ?
C82 C81 C86 . . 119.5(2) ?
C82 C81 C8 . . 122.5(2) ?
C86 C81 C8 . . 118.0(2) ?
C83 C82 C81 . . 120.3(3) ?
C83 C82 H82 . . 119.9 ?
C81 C82 H82 . . 119.9 ?
C84 C83 C82 . . 120.4(2) ?
C84 C83 H83 . . 119.8 ?
C82 C83 H83 . . 119.8 ?
C83 C84 C85 . . 119.6(2) ?
C83 C84 H84 . . 120.2 ?
C85 C84 H84 . . 120.2 ?
C86 C85 C84 . . 120.2(3) ?
C86 C85 H85 . . 119.9 ?
C84 C85 H85 . . 119.9 ?
C85 C86 C81 . . 120.0(2) ?
C85 C86 H86 . . 120.0 ?
C81 C86 H86 . . 120.0 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_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 C5 . . . . -44.2(2) ?
C2 C1 P1 C11 . . . . -168.46(16) ?
C2 C1 P1 C31 . . . . 76.28(19) ?
P1 C1 C2 C3 . . . . 61.3(2) ?
C51 B1 O2 C8 . . . . -79.3(3) ?
C4 B1 O2 C8 . . . . 42.6(3) ?
C61 B1 O2 C8 . . . . 162.52(19) ?
C1 C2 C3 C6 . . . . -67.1(3) ?
C1 C2 C3 C4 . . . . 57.0(3) ?
C6 C3 C4 B1 . . . . -53.3(3) ?
C2 C3 C4 B1 . . . . -176.1(2) ?
O2 B1 C4 C3 . . . . 9.6(3) ?
C51 B1 C4 C3 . . . . 132.3(2) ?
C61 B1 C4 C3 . . . . -104.6(2) ?
C1 P1 C5 C7 . . . . -132.4(3) ?
C11 P1 C5 C7 . . . . -6.8(3) ?
C31 P1 C5 C7 . . . . 118.3(2) ?
C1 P1 C5 C6 . . . . 42.9(2) ?
C11 P1 C5 C6 . . . . 168.50(17) ?
C31 P1 C5 C6 . . . . -66.4(2) ?
C4 C3 C6 C5 . . . . -65.2(3) ?
C2 C3 C6 C5 . . . . 62.0(3) ?
C4 C3 C6 C8 . . . . 51.9(3) ?
C2 C3 C6 C8 . . . . 179.16(19) ?
C7 C5 C6 C3 . . . . 120.7(2) ?
P1 C5 C6 C3 . . . . -55.8(3) ?
C7 C5 C6 C8 . . . . -1.7(2) ?
P1 C5 C6 C8 . . . . -178.16(16) ?
C8 O1 C7 C5 . . . . -5.3(3) ?
C8 O1 C7 C71 . . . . 171.74(19) ?
C6 C5 C7 O1 . . . . 4.4(3) ?
P1 C5 C7 O1 . . . . 180.00(18) ?
C6 C5 C7 C71 . . . . -171.8(2) ?
P1 C5 C7 C71 . . . . 3.9(4) ?
B1 O2 C8 O1 . . . . 70.2(3) ?
B1 O2 C8 C81 . . . . -172.8(2) ?
B1 O2 C8 C6 . . . . -46.6(3) ?
C7 O1 C8 O2 . . . . -120.3(2) ?
C7 O1 C8 C81 . . . . 121.5(2) ?
C7 O1 C8 C6 . . . . 3.7(2) ?
C3 C6 C8 O2 . . . . -3.8(3) ?
C5 C6 C8 O2 . . . . 119.1(2) ?
C3 C6 C8 O1 . . . . -124.1(2) ?
C5 C6 C8 O1 . . . . -1.1(2) ?
C3 C6 C8 C81 . . . . 121.2(2) ?
C5 C6 C8 C81 . . . . -115.8(2) ?
C5 P1 C11 C12 . . . . 88.4(2) ?
C1 P1 C11 C12 . . . . -154.91(18) ?
C31 P1 C11 C12 . . . . -42.0(2) ?
C5 P1 C11 C16 . . . . -98.8(2) ?
C1 P1 C11 C16 . . . . 17.8(3) ?
C31 P1 C11 C16 . . . . 130.7(2) ?
C16 C11 C12 C13 . . . . -7.1(4) ?
P1 C11 C12 C13 . . . . 165.92(19) ?
C16 C11 C12 C17 . . . . 167.9(2) ?
P1 C11 C12 C17 . . . . -19.0(3) ?
C11 C12 C13 C14 . . . . 0.3(4) ?
C17 C12 C13 C14 . . . . -175.1(2) ?
C12 C13 C14 C15 . . . . 5.3(4) ?
C12 C13 C14 C20 . . . . -174.1(3) ?
C13 C14 C15 C16 . . . . -4.1(4) ?
C20 C14 C15 C16 . . . . 175.2(3) ?
C14 C15 C16 C11 . . . . -2.5(4) ?
C14 C15 C16 C23 . . . . 174.9(2) ?
C12 C11 C16 C15 . . . . 8.1(3) ?
P1 C11 C16 C15 . . . . -164.50(19) ?
C12 C11 C16 C23 . . . . -169.0(2) ?
P1 C11 C16 C23 . . . . 18.3(3) ?
C13 C12 C17 C19 . . . . 58.0(3) ?
C11 C12 C17 C19 . . . . -117.2(3) ?
C13 C12 C17 C18 . . . . -64.2(3) ?
C11 C12 C17 C18 . . . . 120.6(3) ?
C13 C14 C20 C22 . . . . -36.8(4) ?
C15 C14 C20 C22 . . . . 143.9(3) ?
C13 C14 C20 C21 . . . . 87.3(4) ?
C15 C14 C20 C21 . . . . -92.0(3) ?
C15 C16 C23 C24 . . . . 75.1(3) ?
C11 C16 C23 C24 . . . . -107.7(3) ?
C15 C16 C23 C25 . . . . -47.2(3) ?
C11 C16 C23 C25 . . . . 130.0(3) ?
C5 P1 C31 C36 . . . . -9.4(3) ?
C1 P1 C31 C36 . . . . -117.8(2) ?
C11 P1 C31 C36 . . . . 119.7(2) ?
C5 P1 C31 C32 . . . . 171.35(17) ?
C1 P1 C31 C32 . . . . 63.0(2) ?
C11 P1 C31 C32 . . . . -59.5(2) ?
C36 C31 C32 C33 . . . . 0.9(3) ?
P1 C31 C32 C33 . . . . -179.85(19) ?
C36 C31 C32 C37 . . . . -179.2(2) ?
P1 C31 C32 C37 . . . . 0.1(3) ?
C31 C32 C33 C34 . . . . -1.0(4) ?
C37 C32 C33 C34 . . . . 179.1(2) ?
C32 C33 C34 C35 . . . . 0.8(4) ?
C32 C33 C34 C40 . . . . -179.1(3) ?
C33 C34 C35 C36 . . . . -0.6(4) ?
C40 C34 C35 C36 . . . . 179.3(3) ?
C34 C35 C36 C31 . . . . 0.5(4) ?
C34 C35 C36 C43 . . . . -179.9(2) ?
C32 C31 C36 C35 . . . . -0.7(4) ?
P1 C31 C36 C35 . . . . -179.9(2) ?
C32 C31 C36 C43 . . . . 179.9(2) ?
P1 C31 C36 C43 . . . . 0.7(4) ?
C33 C32 C37 C38 . . . . -60.4(3) ?
C31 C32 C37 C38 . . . . 119.6(3) ?
C33 C32 C37 C39 . . . . 63.4(3) ?
C31 C32 C37 C39 . . . . -116.5(3) ?
C35 C34 C40 C42 . . . . 102.3(4) ?
C33 C34 C40 C42 . . . . -77.8(4) ?
C35 C34 C40 C41 . . . . -131.0(3) ?
C33 C34 C40 C41 . . . . 48.9(4) ?
C35 C36 C43 C44 . . . . -63.6(3) ?
C31 C36 C43 C44 . . . . 115.8(3) ?
C35 C36 C43 C45 . . . . 58.8(3) ?
C31 C36 C43 C45 . . . . -121.8(3) ?
O2 B1 C51 C56 . . . . -21.6(3) ?
C4 B1 C51 C56 . . . . -143.0(2) ?
C61 B1 C51 C56 . . . . 92.5(3) ?
O2 B1 C51 C52 . . . . 157.4(2) ?
C4 B1 C51 C52 . . . . 36.0(3) ?
C61 B1 C51 C52 . . . . -88.6(3) ?
C56 C51 C52 C53 . . . . 2.9(4) ?
B1 C51 C52 C53 . . . . -176.2(3) ?
C56 C51 C52 F52 . . . . -174.7(2) ?
B1 C51 C52 F52 . . . . 6.2(4) ?
F52 C52 C53 F53 . . . . -1.4(4) ?
C51 C52 C53 F53 . . . . -179.1(2) ?
F52 C52 C53 C54 . . . . 177.7(2) ?
C51 C52 C53 C54 . . . . 0.0(4) ?
F53 C53 C54 F54 . . . . -0.8(4) ?
C52 C53 C54 F54 . . . . -179.9(3) ?
F53 C53 C54 C55 . . . . 177.2(3) ?
C52 C53 C54 C55 . . . . -1.9(4) ?
F54 C54 C55 F55 . . . . -0.4(4) ?
C53 C54 C55 F55 . . . . -178.3(3) ?
F54 C54 C55 C56 . . . . 178.6(3) ?
C53 C54 C55 C56 . . . . 0.7(4) ?
F55 C55 C56 F56 . . . . 4.3(4) ?
C54 C55 C56 F56 . . . . -174.7(3) ?
F55 C55 C56 C51 . . . . -178.4(3) ?
C54 C55 C56 C51 . . . . 2.6(5) ?
C52 C51 C56 F56 . . . . 173.0(2) ?
B1 C51 C56 F56 . . . . -7.9(4) ?
C52 C51 C56 C55 . . . . -4.2(4) ?
B1 C51 C56 C55 . . . . 174.9(3) ?
O2 B1 C61 C62 . . . . 113.2(3) ?
C51 B1 C61 C62 . . . . -5.9(3) ?
C4 B1 C61 C62 . . . . -129.1(3) ?
O2 B1 C61 C66 . . . . -67.2(3) ?
C51 B1 C61 C66 . . . . 173.7(2) ?
C4 B1 C61 C66 . . . . 50.5(3) ?
C66 C61 C62 F62 . . . . 178.2(2) ?
B1 C61 C62 F62 . . . . -2.2(4) ?
C66 C61 C62 C63 . . . . -0.9(4) ?
B1 C61 C62 C63 . . . . 178.6(3) ?
F62 C62 C63 F63 . . . . 0.3(4) ?
C61 C62 C63 F63 . . . . 179.5(3) ?
F62 C62 C63 C64 . . . . 179.1(3) ?
C61 C62 C63 C64 . . . . -1.7(5) ?
F63 C63 C64 F64 . . . . 1.4(4) ?
C62 C63 C64 F64 . . . . -177.4(3) ?
F63 C63 C64 C65 . . . . -179.0(3) ?
C62 C63 C64 C65 . . . . 2.2(4) ?
F64 C64 C65 F65 . . . . 0.0(4) ?
C63 C64 C65 F65 . . . . -179.6(3) ?
F64 C64 C65 C66 . . . . 179.5(2) ?
C63 C64 C65 C66 . . . . -0.1(4) ?
F65 C65 C66 F66 . . . . -2.9(4) ?
C64 C65 C66 F66 . . . . 177.5(2) ?
F65 C65 C66 C61 . . . . 176.7(2) ?
C64 C65 C66 C61 . . . . -2.9(4) ?
C62 C61 C66 F66 . . . . -177.2(2) ?
B1 C61 C66 F66 . . . . 3.2(4) ?
C62 C61 C66 C65 . . . . 3.2(4) ?
B1 C61 C66 C65 . . . . -176.4(2) ?
O1 C7 C71 C72 . . . . -124.9(2) ?
C5 C7 C71 C72 . . . . 51.3(4) ?
O1 C7 C71 C76 . . . . 49.5(3) ?
C5 C7 C71 C76 . . . . -134.3(3) ?
C76 C71 C72 C73 . . . . 2.4(4) ?
C7 C71 C72 C73 . . . . 176.9(2) ?
C71 C72 C73 C74 . . . . -0.7(4) ?
C72 C73 C74 C75 . . . . -1.3(4) ?
C73 C74 C75 C76 . . . . 1.5(4) ?
C74 C75 C76 C71 . . . . 0.3(4) ?
C72 C71 C76 C75 . . . . -2.3(4) ?
C7 C71 C76 C75 . . . . -176.7(2) ?
O2 C8 C81 C82 . . . . -141.9(2) ?
O1 C8 C81 C82 . . . . -23.2(3) ?
C6 C8 C81 C82 . . . . 89.5(3) ?
O2 C8 C81 C86 . . . . 41.6(3) ?
O1 C8 C81 C86 . . . . 160.4(2) ?
C6 C8 C81 C86 . . . . -86.9(3) ?
C86 C81 C82 C83 . . . . -0.7(4) ?
C8 C81 C82 C83 . . . . -177.1(2) ?
C81 C82 C83 C84 . . . . 0.4(4) ?
C82 C83 C84 C85 . . . . 0.2(4) ?
C83 C84 C85 C86 . . . . -0.5(4) ?
C84 C85 C86 C81 . . . . 0.3(4) ?
C82 C81 C86 C85 . . . . 0.3(4) ?
C8 C81 C86 C85 . . . . 176.9(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_erk8656
_database_code_depnum_ccdc_archive 'CCDC 1812413'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
'Organisch-Chemisches Institut, WWU University of M?nster'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H62 B F10 O2 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1058.88

_chemical_melting_point          ?

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

_cell_length_a                   15.4751(13)
_cell_length_b                   17.3486(14)
_cell_length_c                   21.6515(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.642(5)
_cell_angle_gamma                90
_cell_volume                     5761.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3383
_cell_measurement_theta_min      3.2758
_cell_measurement_theta_max      65.8373
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2216

_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus 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  'KappaCCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            48999
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         66.75
_diffrn_reflns_theta_full        66.75
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21

_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.

Tree iPr groups are disordered over two positions. Several restraints (SADI,
SAME, ISOR and SIMU) were used in order to improve refinement stability.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 308 91 ' '
2 0.500 0.000 0.500 308 91 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
A badly disordered dichloromethane molecule was found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecule. 
;

_reflns_number_total             10058
_reflns_number_gt                5497
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2165
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         10058
_refine_ls_number_parameters     770
_refine_ls_number_restraints     291
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_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         0.474
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00081(12)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL--2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6123(3) 0.2853(3) 0.5465(2) 0.0555(11) Uani d . . . 1.0 . .
H H1A 0.5837 0.2948 0.5035 0.067 Uiso calc U . R 1.0 . .
H H1B 0.6119 0.2292 0.5546 0.067 Uiso calc U . R 1.0 . .
O O1 0.52934(17) 0.42842(16) 0.69259(14) 0.0522(7) Uani d . . . 1.0 . .
P P1 0.72588(7) 0.32237(6) 0.55625(5) 0.0485(3) Uani d . . . 1.0 . .
C C2 0.5634(3) 0.3290(2) 0.5941(2) 0.0553(11) Uani d . . . 1.0 . .
H H2 0.5011 0.3357 0.5757 0.066 Uiso calc U . R 1.0 . .
O O2 0.68087(17) 0.44854(16) 0.70121(13) 0.0508(7) Uani d . . . 1.0 . .
C C3 0.5664(3) 0.2913(2) 0.6577(2) 0.0573(11) Uani d . . . 1.0 . .
H H3A 0.6279 0.2833 0.6758 0.069 Uiso calc U . R 1.0 . .
H H3B 0.5379 0.2402 0.6529 0.069 Uiso calc U . R 1.0 . .
C C4 0.5926(2) 0.4555(2) 0.6613(2) 0.0482(10) Uani d . . . 1.0 . .
C C5 0.6066(2) 0.4091(2) 0.6024(2) 0.0466(9) Uani d . . . 1.0 . .
H H5 0.5897 0.4411 0.5643 0.056 Uiso calc U . R 1.0 . .
C C6 0.7037(3) 0.3929(2) 0.6102(2) 0.0467(10) Uani d . . . 1.0 . .
C C7 0.7384(3) 0.4135(2) 0.6688(2) 0.0463(10) Uani d . . . 1.0 . .
C C11 0.8217(3) 0.2632(2) 0.5830(2) 0.0510(10) Uani d . . . 1.0 . .
C C12 0.9030(3) 0.2931(2) 0.57196(19) 0.0479(10) Uani d . . . 1.0 . .
C C13 0.9754(3) 0.2445(2) 0.5840(2) 0.0590(12) Uani d . . . 1.0 . .
H H13 1.0308 0.2638 0.5772 0.071 Uiso calc U . R 1.0 . .
C C15 0.8907(3) 0.1443(2) 0.6183(2) 0.0625(13) Uani d . . . 1.0 . .
H H15 0.8871 0.0936 0.6344 0.075 Uiso calc U . R 1.0 . .
C C16 0.8158(3) 0.1887(2) 0.6095(2) 0.0525(10) Uani d . . . 1.0 . .
C C17 0.9200(3) 0.3752(2) 0.5520(2) 0.0505(10) Uani d . . . 1.0 . .
H H17 0.864 0.4045 0.5494 0.061 Uiso calc U . R 1.0 . .
C C18 0.9513(3) 0.3771(3) 0.4874(2) 0.0552(11) Uani d . . . 1.0 . .
H H18A 1.0089 0.3528 0.4899 0.083 Uiso calc U . R 1.0 . .
H H18B 0.9552 0.4307 0.4737 0.083 Uiso calc U . R 1.0 . .
H H18C 0.9098 0.349 0.4574 0.083 Uiso calc U . R 1.0 . .
C C19 0.9871(3) 0.4158(2) 0.5988(2) 0.0532(10) Uani d . . . 1.0 . .
H H19A 0.9713 0.4092 0.6409 0.08 Uiso calc U . R 1.0 . .
H H19B 0.9881 0.4709 0.5888 0.08 Uiso calc U . R 1.0 . .
H H19C 1.0448 0.3935 0.5969 0.08 Uiso calc U . R 1.0 . .
C C14 0.9703(3) 0.1701(3) 0.6051(2) 0.0654(13) Uani d . . D 1.0 . .
C C20 1.0492(6) 0.1193(5) 0.6269(4) 0.071(2) Uani d U P D 0.660(8) A 1
H H20 1.1023 0.1489 0.6194 0.086 Uiso calc U P R 0.660(8) A 1
C C21 1.0422(7) 0.0498(6) 0.5826(6) 0.095(3) Uani d U P D 0.660(8) A 1
H H21A 1.0958 0.0192 0.5902 0.142 Uiso calc U P R 0.660(8) A 1
H H21B 1.034 0.068 0.5394 0.142 Uiso calc U P R 0.660(8) A 1
H H21C 0.9924 0.0179 0.59 0.142 Uiso calc U P R 0.660(8) A 1
C C22 1.0611(6) 0.0969(5) 0.6937(4) 0.097(3) Uani d U P D 0.660(8) A 1
H H22A 1.0607 0.1432 0.7196 0.146 Uiso calc U P R 0.660(8) A 1
H H22B 1.1169 0.0701 0.7039 0.146 Uiso calc U P R 0.660(8) A 1
H H22C 1.0135 0.0627 0.7018 0.146 Uiso calc U P R 0.660(8) A 1
C C20A 1.0529(9) 0.1180(7) 0.5942(6) 0.046(3) Uani d U P D 0.340(8) A 2
H H20A 1.1055 0.143 0.6177 0.055 Uiso calc U P R 0.340(8) A 2
C C21A 1.0726(11) 0.1055(10) 0.5286(7) 0.088(6) Uani d U P D 0.340(8) A 2
H H21D 1.1305 0.0824 0.5298 0.131 Uiso calc U P R 0.340(8) A 2
H H21E 1.0711 0.155 0.5068 0.131 Uiso calc U P R 0.340(8) A 2
H H21F 1.0288 0.0709 0.5066 0.131 Uiso calc U P R 0.340(8) A 2
C C22A 1.0454(16) 0.0389(10) 0.6224(11) 0.095(7) Uani d U P D 0.340(8) A 2
H H22D 0.9937 0.0126 0.6012 0.143 Uiso calc U P R 0.340(8) A 2
H H22E 1.0401 0.0441 0.6668 0.143 Uiso calc U P R 0.340(8) A 2
H H22F 1.0975 0.0086 0.6175 0.143 Uiso calc U P R 0.340(8) A 2
C C23 0.7336(3) 0.1550(3) 0.6309(2) 0.0647(13) Uani d . . D 1.0 . .
H H23 0.6857 0.1942 0.6258 0.078 Uiso calc U P R 0.68(6) B 1
H H23A 0.6898 0.1972 0.6216 0.078 Uiso calc U P R 0.32(6) B 2
C C24 0.7035(19) 0.0816(11) 0.5959(9) 0.065(4) Uani d U P D 0.68(6) B 1
H H24A 0.6901 0.0929 0.5513 0.098 Uiso calc U P R 0.68(6) B 1
H H24B 0.6512 0.0618 0.6115 0.098 Uiso calc U P R 0.68(6) B 1
H H24C 0.7499 0.0428 0.6024 0.098 Uiso calc U P R 0.68(6) B 1
C C25 0.759(2) 0.1361(10) 0.7008(4) 0.081(4) Uani d U P D 0.68(6) B 1
H H25A 0.7068 0.123 0.7194 0.121 Uiso calc U P R 0.68(6) B 1
H H25B 0.7876 0.181 0.7221 0.121 Uiso calc U P R 0.68(6) B 1
H H25C 0.7996 0.0923 0.705 0.121 Uiso calc U P R 0.68(6) B 1
C C24A 0.696(5) 0.089(3) 0.588(2) 0.080(13) Uani d U P D 0.32(6) B 2
H H24D 0.7347 0.0446 0.5935 0.119 Uiso calc U P R 0.32(6) B 2
H H24E 0.6912 0.1066 0.5442 0.119 Uiso calc U P R 0.32(6) B 2
H H24F 0.6381 0.0753 0.5977 0.119 Uiso calc U P R 0.32(6) B 2
C C25A 0.727(2) 0.1349(18) 0.6986(8) 0.056(7) Uani d U P D 0.32(6) B 2
H H25D 0.672 0.1073 0.701 0.084 Uiso calc U P R 0.32(6) B 2
H H25E 0.7276 0.1824 0.7233 0.084 Uiso calc U P R 0.32(6) B 2
H H25F 0.776 0.1022 0.7152 0.084 Uiso calc U P R 0.32(6) B 2
C C31 0.7368(3) 0.3522(2) 0.4768(2) 0.0484(10) Uani d . . . 1.0 . .
C C32 0.7448(3) 0.2910(2) 0.4345(2) 0.0512(10) Uani d . . . 1.0 . .
C C33 0.7582(3) 0.3088(3) 0.3736(2) 0.0559(11) Uani d . . . 1.0 . .
H H33 0.7644 0.2679 0.3454 0.067 Uiso calc U . R 1.0 . .
C C35 0.7490(3) 0.4434(3) 0.3938(2) 0.0559(11) Uani d . . . 1.0 . .
H H35 0.7482 0.4951 0.3794 0.067 Uiso calc U . R 1.0 . .
C C36 0.7365(2) 0.4299(2) 0.4550(2) 0.0495(10) Uani d . . . 1.0 . .
C C37 0.7368(3) 0.2057(2) 0.4500(2) 0.0567(11) Uani d . . . 1.0 . .
H H37 0.728 0.2018 0.4948 0.068 Uiso calc U . R 1.0 . .
C C38 0.6560(3) 0.1704(3) 0.4107(2) 0.0611(12) Uani d . . . 1.0 . .
H H38A 0.6036 0.1984 0.4188 0.092 Uiso calc U . R 1.0 . .
H H38B 0.6506 0.116 0.4221 0.092 Uiso calc U . R 1.0 . .
H H38C 0.6622 0.1742 0.3664 0.092 Uiso calc U . R 1.0 . .
C C39 0.8190(3) 0.1601(3) 0.4417(2) 0.0665(13) Uani d . . . 1.0 . .
H H39A 0.8275 0.1603 0.3977 0.1 Uiso calc U . R 1.0 . .
H H39B 0.8127 0.1069 0.4556 0.1 Uiso calc U . R 1.0 . .
H H39C 0.8696 0.1839 0.4666 0.1 Uiso calc U . R 1.0 . .
C C34 0.7627(3) 0.3848(3) 0.3528(2) 0.0552(11) Uani d . . D 1.0 . .
C C40 0.7865(11) 0.3814(12) 0.2862(7) 0.048(5) Uani d U P D 0.269(10) C 1
H H40 0.7979 0.3261 0.2769 0.072 Uiso calc U P R 0.269(10) C 1
C C41 0.8664(19) 0.425(3) 0.2781(19) 0.179(18) Uani d U P D 0.269(10) C 1
H H41A 0.9023 0.4313 0.3187 0.268 Uiso calc U P R 0.269(10) C 1
H H41B 0.8502 0.4762 0.2608 0.268 Uiso calc U P R 0.269(10) C 1
H H41C 0.8995 0.3973 0.2497 0.268 Uiso calc U P R 0.269(10) C 1
C C42 0.7076(11) 0.4062(12) 0.2421(8) 0.072(6) Uani d U P D 0.269(10) C 1
H H42D 0.6862 0.4555 0.2561 0.108 Uiso calc U P R 0.269(10) C 1
H H42E 0.6618 0.3672 0.2416 0.108 Uiso calc U P R 0.269(10) C 1
H H42F 0.7237 0.4121 0.2001 0.108 Uiso calc U P R 0.269(10) C 1
C C40A 0.7812(5) 0.4118(5) 0.2888(3) 0.056(2) Uani d U P D 0.731(10) C 2
H H40A 0.7354 0.4502 0.2728 0.067 Uiso calc U P R 0.731(10) C 2
C C41A 0.8677(4) 0.4499(4) 0.2917(4) 0.0593(19) Uani d U P D 0.731(10) C 2
H H41D 0.9131 0.415 0.3113 0.089 Uiso calc U P R 0.731(10) C 2
H H41E 0.8679 0.4973 0.3162 0.089 Uiso calc U P R 0.731(10) C 2
H H41F 0.8792 0.4624 0.2494 0.089 Uiso calc U P R 0.731(10) C 2
C C42A 0.7765(5) 0.3459(4) 0.2433(3) 0.070(2) Uani d U P D 0.731(10) C 2
H H42A 0.8229 0.3088 0.2569 0.106 Uiso calc U P R 0.731(10) C 2
H H42B 0.7839 0.3656 0.2019 0.106 Uiso calc U P R 0.731(10) C 2
H H42C 0.7197 0.3205 0.2415 0.106 Uiso calc U P R 0.731(10) C 2
C C43 0.7217(3) 0.5010(2) 0.4932(2) 0.0510(10) Uani d . . . 1.0 . .
H H43 0.7178 0.484 0.5369 0.061 Uiso calc U . R 1.0 . .
C C44 0.7966(3) 0.5599(3) 0.4953(2) 0.0630(12) Uani d . . . 1.0 . .
H H44A 0.8518 0.5348 0.5113 0.095 Uiso calc U . R 1.0 . .
H H44B 0.7859 0.6028 0.5227 0.095 Uiso calc U . R 1.0 . .
H H44C 0.7998 0.5794 0.4532 0.095 Uiso calc U . R 1.0 . .
C C45 0.6346(3) 0.5392(3) 0.4675(2) 0.0609(12) Uani d . . . 1.0 . .
H H45A 0.6375 0.558 0.4252 0.091 Uiso calc U . R 1.0 . .
H H45B 0.6233 0.5826 0.4943 0.091 Uiso calc U . R 1.0 . .
H H45C 0.5874 0.5015 0.4668 0.091 Uiso calc U . R 1.0 . .
B B1 0.5177(3) 0.3438(3) 0.7048(3) 0.0572(13) Uani d . . . 1.0 . .
C C51 0.5603(3) 0.3212(2) 0.7769(2) 0.0511(10) Uani d U . . 1.0 . .
C C52 0.5621(3) 0.2454(3) 0.7972(2) 0.0612(12) Uani d U . . 1.0 . .
F F52 0.5263(2) 0.18985(15) 0.75769(13) 0.0757(8) Uani d U . . 1.0 . .
C C53 0.5963(4) 0.2207(3) 0.8555(3) 0.0710(14) Uani d U . . 1.0 . .
F F53 0.5960(2) 0.14516(16) 0.87099(15) 0.0926(10) Uani d U . . 1.0 . .
C C54 0.6322(4) 0.2735(3) 0.8985(3) 0.0794(15) Uani d U . . 1.0 . .
F F54 0.6667(3) 0.2515(2) 0.95657(17) 0.1166(13) Uani d U . . 1.0 . .
C C55 0.6333(4) 0.3498(3) 0.8822(3) 0.0761(15) Uani d U . . 1.0 . .
F F55 0.6656(3) 0.40274(18) 0.92438(16) 0.1063(12) Uani d U . . 1.0 . .
C C56 0.5962(3) 0.3725(2) 0.8232(2) 0.0598(12) Uani d U . . 1.0 . .
F F56 0.59887(17) 0.44854(13) 0.81269(12) 0.0644(7) Uani d U . . 1.0 . .
C C61 0.4105(3) 0.3347(3) 0.6996(2) 0.0549(11) Uani d U . . 1.0 . .
C C62 0.3654(3) 0.3705(3) 0.7426(2) 0.0592(12) Uani d U . . 1.0 . .
F F62 0.40953(16) 0.41082(15) 0.79032(12) 0.0648(7) Uani d U . . 1.0 . .
C C63 0.2765(3) 0.3693(3) 0.7420(2) 0.0688(13) Uani d U . . 1.0 . .
F F63 0.23771(18) 0.4047(2) 0.78666(15) 0.0875(9) Uani d U . . 1.0 . .
C C64 0.2257(3) 0.3310(3) 0.6955(3) 0.0758(15) Uani d U . . 1.0 . .
F F64 0.13894(18) 0.3259(2) 0.69493(17) 0.1047(12) Uani d U . . 1.0 . .
C C65 0.2655(4) 0.2948(3) 0.6509(3) 0.0767(15) Uani d U . . 1.0 . .
F F65 0.2177(2) 0.2560(2) 0.60371(16) 0.1044(12) Uani d U . . 1.0 . .
C C66 0.3558(3) 0.2969(3) 0.6531(2) 0.0650(13) Uani d U . . 1.0 . .
F F66 0.38854(19) 0.25905(18) 0.60720(14) 0.0808(9) Uani d U . . 1.0 . .
C C71 0.5799(3) 0.5414(2) 0.64856(19) 0.0469(10) Uani d . . . 1.0 . .
C C72 0.6480(3) 0.5870(2) 0.6330(2) 0.0541(11) Uani d . . . 1.0 . .
H H72 0.7039 0.565 0.6318 0.065 Uiso calc U . R 1.0 . .
C C73 0.6343(3) 0.6641(2) 0.6194(2) 0.0600(12) Uani d . . . 1.0 . .
H H73 0.6808 0.695 0.6088 0.072 Uiso calc U . R 1.0 . .
C C74 0.5540(3) 0.6961(3) 0.6211(2) 0.0629(12) Uani d . . . 1.0 . .
H H74 0.5446 0.7491 0.6111 0.075 Uiso calc U . R 1.0 . .
C C75 0.4875(3) 0.6525(3) 0.6370(3) 0.0706(14) Uani d . . . 1.0 . .
H H75 0.4319 0.6751 0.6383 0.085 Uiso calc U . R 1.0 . .
C C76 0.5004(3) 0.5743(2) 0.6515(2) 0.0590(12) Uani d . . . 1.0 . .
H H76 0.454 0.5442 0.6633 0.071 Uiso calc U . R 1.0 . .
C C81 0.8260(3) 0.4090(2) 0.70524(19) 0.0470(10) Uani d . . . 1.0 . .
C C82 0.8687(3) 0.3401(2) 0.7211(2) 0.0552(11) Uani d . . . 1.0 . .
H H82 0.8428 0.2925 0.7072 0.066 Uiso calc U . R 1.0 . .
C C83 0.9498(3) 0.3415(3) 0.7576(2) 0.0645(13) Uani d . . . 1.0 . .
H H83 0.9794 0.2944 0.7683 0.077 Uiso calc U . R 1.0 . .
C C84 0.9879(3) 0.4100(3) 0.7785(2) 0.0671(13) Uani d . . . 1.0 . .
H H84 1.0434 0.4099 0.8032 0.081 Uiso calc U . R 1.0 . .
C C85 0.9452(3) 0.4791(3) 0.7634(2) 0.0619(12) Uani d . . . 1.0 . .
H H85 0.9711 0.5266 0.778 0.074 Uiso calc U . R 1.0 . .
C C86 0.8647(3) 0.4783(3) 0.7270(2) 0.0553(11) Uani d . . . 1.0 . .
H H86 0.8353 0.5255 0.7167 0.066 Uiso calc U . R 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
C1 C2 . 1.553(6) ?
C1 P1 . 1.858(4) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
O1 C4 . 1.347(5) ?
O1 B1 . 1.506(6) ?
P1 C6 . 1.756(4) ?
P1 C31 . 1.827(4) ?
P1 C11 . 1.833(4) ?
C2 C3 . 1.520(6) ?
C2 C5 . 1.543(6) ?
C2 H2 . 1.0 ?
O2 C7 . 1.349(5) ?
O2 C4 . 1.521(5) ?
C3 B1 . 1.625(7) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C71 . 1.524(6) ?
C4 C5 . 1.546(6) ?
C5 C6 . 1.515(6) ?
C5 H5 . 1.0 ?
C6 C7 . 1.358(6) ?
C7 C81 . 1.478(6) ?
C11 C12 . 1.410(6) ?
C11 C16 . 1.422(6) ?
C12 C13 . 1.398(6) ?
C12 C17 . 1.522(6) ?
C13 C14 . 1.374(6) ?
C13 H13 . 0.95 ?
C15 C14 . 1.376(7) ?
C15 C16 . 1.384(6) ?
C15 H15 . 0.95 ?
C16 C23 . 1.527(7) ?
C17 C19 . 1.523(6) ?
C17 C18 . 1.541(6) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C14 C20 . 1.529(9) ?
C14 C20A . 1.609(12) ?
C20 C22 . 1.486(11) ?
C20 C21 . 1.534(10) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C20A C21A . 1.506(13) ?
C20A C22A . 1.513(14) ?
C20A H20A . 1.0 ?
C21A H21D . 0.98 ?
C21A H21E . 0.98 ?
C21A H21F . 0.98 ?
C22A H22D . 0.98 ?
C22A H22E . 0.98 ?
C22A H22F . 0.98 ?
C23 C24 . 1.523(10) ?
C23 C25A . 1.525(14) ?
C23 C24A . 1.538(15) ?
C23 C25 . 1.547(10) ?
C23 H23 . 1.0 ?
C23 H23A . 1.0 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C24A H24D . 0.98 ?
C24A H24E . 0.98 ?
C24A H24F . 0.98 ?
C25A H25D . 0.98 ?
C25A H25E . 0.98 ?
C25A H25F . 0.98 ?
C31 C32 . 1.418(6) ?
C31 C36 . 1.427(6) ?
C32 C33 . 1.397(6) ?
C32 C37 . 1.526(6) ?
C33 C34 . 1.399(7) ?
C33 H33 . 0.95 ?
C35 C36 . 1.383(6) ?
C35 C34 . 1.385(6) ?
C35 H35 . 0.95 ?
C36 C43 . 1.521(6) ?
C37 C39 . 1.528(6) ?
C37 C38 . 1.543(6) ?
C37 H37 . 1.0 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C34 C40A . 1.525(8) ?
C34 C40 . 1.536(15) ?
C40 C41 . 1.482(16) ?
C40 C42 . 1.508(15) ?
C40 H40 . 1.0 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42D . 0.98 ?
C42 H42E . 0.98 ?
C42 H42F . 0.98 ?
C40A C41A . 1.488(8) ?
C40A C42A . 1.503(9) ?
C40A H40A . 1.0 ?
C41A H41D . 0.98 ?
C41A H41E . 0.98 ?
C41A H41F . 0.98 ?
C42A H42A . 0.98 ?
C42A H42B . 0.98 ?
C42A H42C . 0.98 ?
C43 C45 . 1.539(6) ?
C43 C44 . 1.541(6) ?
C43 H43 . 1.0 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
B1 C61 . 1.655(7) ?
B1 C51 . 1.660(7) ?
C51 C52 . 1.385(6) ?
C51 C56 . 1.399(6) ?
C52 F52 . 1.358(5) ?
C52 C53 . 1.371(7) ?
C53 F53 . 1.353(6) ?
C53 C54 . 1.370(7) ?
C54 F54 . 1.354(6) ?
C54 C55 . 1.370(7) ?
C55 F55 . 1.343(6) ?
C55 C56 . 1.386(7) ?
C56 F56 . 1.341(5) ?
C61 C62 . 1.384(7) ?
C61 C66 . 1.390(7) ?
C62 F62 . 1.355(5) ?
C62 C63 . 1.374(7) ?
C63 F63 . 1.352(6) ?
C63 C64 . 1.366(8) ?
C64 F64 . 1.344(6) ?
C64 C65 . 1.364(8) ?
C65 F65 . 1.358(6) ?
C65 C66 . 1.392(7) ?
C66 F66 . 1.346(6) ?
C71 C76 . 1.365(6) ?
C71 C72 . 1.394(6) ?
C72 C73 . 1.379(6) ?
C72 H72 . 0.95 ?
C73 C74 . 1.366(6) ?
C73 H73 . 0.95 ?
C74 C75 . 1.358(7) ?
C74 H74 . 0.95 ?
C75 C76 . 1.400(6) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
C81 C82 . 1.385(6) ?
C81 C86 . 1.397(6) ?
C82 C83 . 1.393(7) ?
C82 H82 . 0.95 ?
C83 C84 . 1.375(7) ?
C83 H83 . 0.95 ?
C84 C85 . 1.387(7) ?
C84 H84 . 0.95 ?
C85 C86 . 1.383(6) ?
C85 H85 . 0.95 ?
C86 H86 . 0.95 ?

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
C2 C1 P1 . . 107.0(3) ?
C2 C1 H1A . . 110.3 ?
P1 C1 H1A . . 110.3 ?
C2 C1 H1B . . 110.3 ?
P1 C1 H1B . . 110.3 ?
H1A C1 H1B . . 108.6 ?
C4 O1 B1 . . 122.6(3) ?
C6 P1 C31 . . 118.66(19) ?
C6 P1 C11 . . 113.7(2) ?
C31 P1 C11 . . 106.48(19) ?
C6 P1 C1 . . 92.90(19) ?
C31 P1 C1 . . 101.3(2) ?
C11 P1 C1 . . 123.8(2) ?
C3 C2 C5 . . 108.7(4) ?
C3 C2 C1 . . 115.6(4) ?
C5 C2 C1 . . 106.0(3) ?
C3 C2 H2 . . 108.8 ?
C5 C2 H2 . . 108.8 ?
C1 C2 H2 . . 108.8 ?
C7 O2 C4 . . 110.1(3) ?
C2 C3 B1 . . 111.5(4) ?
C2 C3 H3A . . 109.3 ?
B1 C3 H3A . . 109.3 ?
C2 C3 H3B . . 109.3 ?
B1 C3 H3B . . 109.3 ?
H3A C3 H3B . . 108.0 ?
O1 C4 O2 . . 110.2(3) ?
O1 C4 C71 . . 110.3(3) ?
O2 C4 C71 . . 105.3(3) ?
O1 C4 C5 . . 115.1(3) ?
O2 C4 C5 . . 102.3(3) ?
C71 C4 C5 . . 112.8(3) ?
C6 C5 C2 . . 104.6(3) ?
C6 C5 C4 . . 104.6(3) ?
C2 C5 C4 . . 117.3(3) ?
C6 C5 H5 . . 110.0 ?
C2 C5 H5 . . 110.0 ?
C4 C5 H5 . . 110.0 ?
C7 C6 C5 . . 108.5(4) ?
C7 C6 P1 . . 135.8(3) ?
C5 C6 P1 . . 109.6(3) ?
O2 C7 C6 . . 113.5(3) ?
O2 C7 C81 . . 111.6(3) ?
C6 C7 C81 . . 134.9(4) ?
C12 C11 C16 . . 120.6(4) ?
C12 C11 P1 . . 116.3(3) ?
C16 C11 P1 . . 122.9(3) ?
C13 C12 C11 . . 117.2(4) ?
C13 C12 C17 . . 116.9(4) ?
C11 C12 C17 . . 125.7(4) ?
C14 C13 C12 . . 123.2(4) ?
C14 C13 H13 . . 118.4 ?
C12 C13 H13 . . 118.4 ?
C14 C15 C16 . . 123.1(4) ?
C14 C15 H15 . . 118.4 ?
C16 C15 H15 . . 118.4 ?
C15 C16 C11 . . 117.6(4) ?
C15 C16 C23 . . 117.5(4) ?
C11 C16 C23 . . 124.9(4) ?
C12 C17 C19 . . 111.9(3) ?
C12 C17 C18 . . 111.4(3) ?
C19 C17 C18 . . 109.0(4) ?
C12 C17 H17 . . 108.1 ?
C19 C17 H17 . . 108.1 ?
C18 C17 H17 . . 108.1 ?
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 ?
C13 C14 C15 . . 117.9(4) ?
C13 C14 C20 . . 124.5(5) ?
C15 C14 C20 . . 116.6(5) ?
C13 C14 C20A . . 113.4(6) ?
C15 C14 C20A . . 126.7(6) ?
C22 C20 C14 . . 116.2(8) ?
C22 C20 C21 . . 113.1(8) ?
C14 C20 C21 . . 105.9(7) ?
C22 C20 H20 . . 107.1 ?
C14 C20 H20 . . 107.1 ?
C21 C20 H20 . . 107.1 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21A C20A C22A . . 106.6(13) ?
C21A C20A C14 . . 118.9(10) ?
C22A C20A C14 . . 110.2(11) ?
C21A C20A H20A . . 106.8 ?
C22A C20A H20A . . 106.8 ?
C14 C20A H20A . . 106.8 ?
C20A C21A H21D . . 109.5 ?
C20A C21A H21E . . 109.5 ?
H21D C21A H21E . . 109.5 ?
C20A C21A H21F . . 109.5 ?
H21D C21A H21F . . 109.5 ?
H21E C21A H21F . . 109.5 ?
C20A C22A H22D . . 109.5 ?
C20A C22A H22E . . 109.5 ?
H22D C22A H22E . . 109.5 ?
C20A C22A H22F . . 109.5 ?
H22D C22A H22F . . 109.5 ?
H22E C22A H22F . . 109.5 ?
C24 C23 C16 . . 112.4(11) ?
C25A C23 C16 . . 123.2(14) ?
C25A C23 C24A . . 110.3(19) ?
C16 C23 C24A . . 111.(3) ?
C24 C23 C25 . . 109.3(10) ?
C16 C23 C25 . . 105.2(12) ?
C24 C23 H23 . . 109.9 ?
C16 C23 H23 . . 109.9 ?
C25 C23 H23 . . 109.9 ?
C25A C23 H23A . . 103.2 ?
C16 C23 H23A . . 103.2 ?
C24A C23 H23A . . 103.2 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C23 C24A H24D . . 109.5 ?
C23 C24A H24E . . 109.5 ?
H24D C24A H24E . . 109.5 ?
C23 C24A H24F . . 109.5 ?
H24D C24A H24F . . 109.5 ?
H24E C24A H24F . . 109.5 ?
C23 C25A H25D . . 109.5 ?
C23 C25A H25E . . 109.5 ?
H25D C25A H25E . . 109.5 ?
C23 C25A H25F . . 109.5 ?
H25D C25A H25F . . 109.5 ?
H25E C25A H25F . . 109.5 ?
C32 C31 C36 . . 119.4(4) ?
C32 C31 P1 . . 115.0(3) ?
C36 C31 P1 . . 125.6(3) ?
C33 C32 C31 . . 118.7(4) ?
C33 C32 C37 . . 116.6(4) ?
C31 C32 C37 . . 124.7(4) ?
C32 C33 C34 . . 122.2(4) ?
C32 C33 H33 . . 118.9 ?
C34 C33 H33 . . 118.9 ?
C36 C35 C34 . . 122.9(4) ?
C36 C35 H35 . . 118.5 ?
C34 C35 H35 . . 118.5 ?
C35 C36 C31 . . 118.8(4) ?
C35 C36 C43 . . 115.7(4) ?
C31 C36 C43 . . 125.5(4) ?
C32 C37 C39 . . 112.5(4) ?
C32 C37 C38 . . 110.4(4) ?
C39 C37 C38 . . 110.9(4) ?
C32 C37 H37 . . 107.6 ?
C39 C37 H37 . . 107.6 ?
C38 C37 H37 . . 107.6 ?
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 ?
C35 C34 C33 . . 117.8(4) ?
C35 C34 C40A . . 114.9(5) ?
C33 C34 C40A . . 127.3(5) ?
C35 C34 C40 . . 135.0(9) ?
C33 C34 C40 . . 107.1(9) ?
C41 C40 C42 . . 113.(2) ?
C41 C40 C34 . . 113.4(19) ?
C42 C40 C34 . . 107.9(13) ?
C41 C40 H40 . . 107.3 ?
C42 C40 H40 . . 107.3 ?
C34 C40 H40 . . 107.3 ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42D . . 109.5 ?
C40 C42 H42E . . 109.5 ?
H42D C42 H42E . . 109.5 ?
C40 C42 H42F . . 109.5 ?
H42D C42 H42F . . 109.5 ?
H42E C42 H42F . . 109.5 ?
C41A C40A C42A . . 109.2(6) ?
C41A C40A C34 . . 112.0(5) ?
C42A C40A C34 . . 111.3(6) ?
C41A C40A H40A . . 108.1 ?
C42A C40A H40A . . 108.1 ?
C34 C40A H40A . . 108.1 ?
C40A C41A H41D . . 109.5 ?
C40A C41A H41E . . 109.5 ?
H41D C41A H41E . . 109.5 ?
C40A C41A H41F . . 109.5 ?
H41D C41A H41F . . 109.5 ?
H41E C41A H41F . . 109.5 ?
C40A C42A H42A . . 109.5 ?
C40A C42A H42B . . 109.5 ?
H42A C42A H42B . . 109.5 ?
C40A C42A H42C . . 109.5 ?
H42A C42A H42C . . 109.5 ?
H42B C42A H42C . . 109.5 ?
C36 C43 C45 . . 109.9(3) ?
C36 C43 C44 . . 112.7(4) ?
C45 C43 C44 . . 110.2(4) ?
C36 C43 H43 . . 108.0 ?
C45 C43 H43 . . 108.0 ?
C44 C43 H43 . . 108.0 ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C43 C45 H45A . . 109.5 ?
C43 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C43 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
O1 B1 C3 . . 111.2(4) ?
O1 B1 C61 . . 102.9(4) ?
C3 B1 C61 . . 116.6(4) ?
O1 B1 C51 . . 110.7(4) ?
C3 B1 C51 . . 107.4(4) ?
C61 B1 C51 . . 108.0(4) ?
C52 C51 C56 . . 112.8(4) ?
C52 C51 B1 . . 120.8(4) ?
C56 C51 B1 . . 126.5(4) ?
F52 C52 C53 . . 115.7(4) ?
F52 C52 C51 . . 119.0(4) ?
C53 C52 C51 . . 125.3(4) ?
F53 C53 C54 . . 119.6(5) ?
F53 C53 C52 . . 121.2(5) ?
C54 C53 C52 . . 119.2(5) ?
F54 C54 C55 . . 119.6(5) ?
F54 C54 C53 . . 121.1(5) ?
C55 C54 C53 . . 119.3(5) ?
F55 C55 C54 . . 120.1(5) ?
F55 C55 C56 . . 120.2(4) ?
C54 C55 C56 . . 119.6(5) ?
F56 C56 C55 . . 114.7(4) ?
F56 C56 C51 . . 121.5(4) ?
C55 C56 C51 . . 123.8(4) ?
C62 C61 C66 . . 112.6(4) ?
C62 C61 B1 . . 120.2(4) ?
C66 C61 B1 . . 127.1(4) ?
F62 C62 C63 . . 114.7(4) ?
F62 C62 C61 . . 119.7(4) ?
C63 C62 C61 . . 125.6(5) ?
F63 C63 C64 . . 118.8(5) ?
F63 C63 C62 . . 121.7(5) ?
C64 C63 C62 . . 119.5(5) ?
F64 C64 C65 . . 120.6(5) ?
F64 C64 C63 . . 121.0(6) ?
C65 C64 C63 . . 118.4(5) ?
F65 C65 C64 . . 120.5(5) ?
F65 C65 C66 . . 118.8(6) ?
C64 C65 C66 . . 120.6(5) ?
F66 C66 C61 . . 120.8(4) ?
F66 C66 C65 . . 115.9(5) ?
C61 C66 C65 . . 123.3(5) ?
C76 C71 C72 . . 119.2(4) ?
C76 C71 C4 . . 119.7(4) ?
C72 C71 C4 . . 121.1(4) ?
C73 C72 C71 . . 120.2(4) ?
C73 C72 H72 . . 119.9 ?
C71 C72 H72 . . 119.9 ?
C74 C73 C72 . . 120.2(4) ?
C74 C73 H73 . . 119.9 ?
C72 C73 H73 . . 119.9 ?
C75 C74 C73 . . 120.2(4) ?
C75 C74 H74 . . 119.9 ?
C73 C74 H74 . . 119.9 ?
C74 C75 C76 . . 120.4(4) ?
C74 C75 H75 . . 119.8 ?
C76 C75 H75 . . 119.8 ?
C71 C76 C75 . . 119.8(4) ?
C71 C76 H76 . . 120.1 ?
C75 C76 H76 . . 120.1 ?
C82 C81 C86 . . 119.3(4) ?
C82 C81 C7 . . 123.5(4) ?
C86 C81 C7 . . 117.1(4) ?
C81 C82 C83 . . 119.4(4) ?
C81 C82 H82 . . 120.3 ?
C83 C82 H82 . . 120.3 ?
C84 C83 C82 . . 121.0(4) ?
C84 C83 H83 . . 119.5 ?
C82 C83 H83 . . 119.5 ?
C83 C84 C85 . . 120.1(4) ?
C83 C84 H84 . . 120.0 ?
C85 C84 H84 . . 120.0 ?
C86 C85 C84 . . 119.3(4) ?
C86 C85 H85 . . 120.4 ?
C84 C85 H85 . . 120.4 ?
C85 C86 C81 . . 121.0(4) ?
C85 C86 H86 . . 119.5 ?
C81 C86 H86 . . 119.5 ?

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 C6 . . . . -5.4(3) ?
C2 C1 P1 C31 . . . . -125.4(3) ?
C2 C1 P1 C11 . . . . 115.8(3) ?
P1 C1 C2 C3 . . . . -90.4(4) ?
P1 C1 C2 C5 . . . . 30.2(4) ?
C5 C2 C3 B1 . . . . 58.0(5) ?
C1 C2 C3 B1 . . . . 177.1(4) ?
B1 O1 C4 O2 . . . . -72.1(5) ?
B1 O1 C4 C71 . . . . 172.0(4) ?
B1 O1 C4 C5 . . . . 42.9(5) ?
C7 O2 C4 O1 . . . . 129.5(3) ?
C7 O2 C4 C71 . . . . -111.6(3) ?
C7 O2 C4 C5 . . . . 6.5(4) ?
C3 C2 C5 C6 . . . . 79.2(4) ?
C1 C2 C5 C6 . . . . -45.7(4) ?
C3 C2 C5 C4 . . . . -36.1(5) ?
C1 C2 C5 C4 . . . . -161.0(3) ?
O1 C4 C5 C6 . . . . -128.8(3) ?
O2 C4 C5 C6 . . . . -9.3(4) ?
C71 C4 C5 C6 . . . . 103.4(4) ?
O1 C4 C5 C2 . . . . -13.4(5) ?
O2 C4 C5 C2 . . . . 106.1(4) ?
C71 C4 C5 C2 . . . . -141.3(4) ?
C2 C5 C6 C7 . . . . -114.3(4) ?
C4 C5 C6 C7 . . . . 9.6(4) ?
C2 C5 C6 P1 . . . . 42.7(4) ?
C4 C5 C6 P1 . . . . 166.6(3) ?
C31 P1 C6 C7 . . . . -129.2(4) ?
C11 P1 C6 C7 . . . . -2.8(5) ?
C1 P1 C6 C7 . . . . 126.2(5) ?
C31 P1 C6 C5 . . . . 82.8(3) ?
C11 P1 C6 C5 . . . . -150.8(3) ?
C1 P1 C6 C5 . . . . -21.7(3) ?
C4 O2 C7 C6 . . . . -0.7(4) ?
C4 O2 C7 C81 . . . . 177.4(3) ?
C5 C6 C7 O2 . . . . -5.8(5) ?
P1 C6 C7 O2 . . . . -154.0(4) ?
C5 C6 C7 C81 . . . . 176.7(4) ?
P1 C6 C7 C81 . . . . 28.5(8) ?
C6 P1 C11 C12 . . . . -85.5(4) ?
C31 P1 C11 C12 . . . . 47.0(4) ?
C1 P1 C11 C12 . . . . 163.4(3) ?
C6 P1 C11 C16 . . . . 98.8(4) ?
C31 P1 C11 C16 . . . . -128.7(4) ?
C1 P1 C11 C16 . . . . -12.3(5) ?
C16 C11 C12 C13 . . . . 4.5(6) ?
P1 C11 C12 C13 . . . . -171.3(3) ?
C16 C11 C12 C17 . . . . -171.4(4) ?
P1 C11 C12 C17 . . . . 12.7(6) ?
C11 C12 C13 C14 . . . . 0.6(7) ?
C17 C12 C13 C14 . . . . 176.9(4) ?
C14 C15 C16 C11 . . . . 2.6(7) ?
C14 C15 C16 C23 . . . . -175.4(4) ?
C12 C11 C16 C15 . . . . -6.0(6) ?
P1 C11 C16 C15 . . . . 169.5(3) ?
C12 C11 C16 C23 . . . . 171.8(4) ?
P1 C11 C16 C23 . . . . -12.6(6) ?
C13 C12 C17 C19 . . . . -55.3(5) ?
C11 C12 C17 C19 . . . . 120.6(5) ?
C13 C12 C17 C18 . . . . 67.0(5) ?
C11 C12 C17 C18 . . . . -117.0(5) ?
C12 C13 C14 C15 . . . . -3.9(8) ?
C12 C13 C14 C20 . . . . -171.4(6) ?
C12 C13 C14 C20A . . . . 161.1(7) ?
C16 C15 C14 C13 . . . . 2.2(8) ?
C16 C15 C14 C20 . . . . 170.7(6) ?
C16 C15 C14 C20A . . . . -160.6(7) ?
C13 C14 C20 C22 . . . . 115.1(8) ?
C15 C14 C20 C22 . . . . -52.5(9) ?
C13 C14 C20 C21 . . . . -118.4(8) ?
C15 C14 C20 C21 . . . . 73.9(9) ?
C13 C14 C20A C21A . . . . -60.3(14) ?
C15 C14 C20A C21A . . . . 103.2(12) ?
C13 C14 C20A C22A . . . . 176.2(12) ?
C15 C14 C20A C22A . . . . -20.3(17) ?
C15 C16 C23 C24 . . . . -62.6(13) ?
C11 C16 C23 C24 . . . . 119.5(13) ?
C15 C16 C23 C25A . . . . 62.0(15) ?
C11 C16 C23 C25A . . . . -115.8(14) ?
C15 C16 C23 C24A . . . . -72.(3) ?
C11 C16 C23 C24A . . . . 110.(3) ?
C15 C16 C23 C25 . . . . 56.2(9) ?
C11 C16 C23 C25 . . . . -121.6(9) ?
C6 P1 C31 C32 . . . . -173.2(3) ?
C11 P1 C31 C32 . . . . 57.1(3) ?
C1 P1 C31 C32 . . . . -73.5(3) ?
C6 P1 C31 C36 . . . . 5.9(4) ?
C11 P1 C31 C36 . . . . -123.9(4) ?
C1 P1 C31 C36 . . . . 105.5(4) ?
C36 C31 C32 C33 . . . . 4.3(6) ?
P1 C31 C32 C33 . . . . -176.6(3) ?
C36 C31 C32 C37 . . . . -173.5(4) ?
P1 C31 C32 C37 . . . . 5.6(5) ?
C31 C32 C33 C34 . . . . -0.9(6) ?
C37 C32 C33 C34 . . . . 177.1(4) ?
C34 C35 C36 C31 . . . . -0.6(6) ?
C34 C35 C36 C43 . . . . -179.6(4) ?
C32 C31 C36 C35 . . . . -3.6(6) ?
P1 C31 C36 C35 . . . . 177.4(3) ?
C32 C31 C36 C43 . . . . 175.2(4) ?
P1 C31 C36 C43 . . . . -3.8(6) ?
C33 C32 C37 C39 . . . . 61.2(5) ?
C31 C32 C37 C39 . . . . -120.9(5) ?
C33 C32 C37 C38 . . . . -63.3(5) ?
C31 C32 C37 C38 . . . . 114.6(5) ?
C36 C35 C34 C33 . . . . 4.0(6) ?
C36 C35 C34 C40A . . . . -176.1(5) ?
C36 C35 C34 C40 . . . . -173.2(10) ?
C32 C33 C34 C35 . . . . -3.2(6) ?
C32 C33 C34 C40A . . . . 177.0(5) ?
C32 C33 C34 C40 . . . . 174.7(7) ?
C35 C34 C40 C41 . . . . 54.(3) ?
C33 C34 C40 C41 . . . . -123.(2) ?
C35 C34 C40 C42 . . . . -72.5(17) ?
C33 C34 C40 C42 . . . . 110.0(13) ?
C35 C34 C40A C41A . . . . 69.3(7) ?
C33 C34 C40A C41A . . . . -110.8(6) ?
C35 C34 C40A C42A . . . . -168.1(5) ?
C33 C34 C40A C42A . . . . 11.8(9) ?
C35 C36 C43 C45 . . . . 66.4(5) ?
C31 C36 C43 C45 . . . . -112.5(4) ?
C35 C36 C43 C44 . . . . -56.9(5) ?
C31 C36 C43 C44 . . . . 124.2(4) ?
C4 O1 B1 C3 . . . . -18.9(6) ?
C4 O1 B1 C61 . . . . -144.4(4) ?
C4 O1 B1 C51 . . . . 100.4(4) ?
C2 C3 B1 O1 . . . . -33.9(5) ?
C2 C3 B1 C61 . . . . 83.5(5) ?
C2 C3 B1 C51 . . . . -155.2(3) ?
O1 B1 C51 C52 . . . . -175.9(4) ?
C3 B1 C51 C52 . . . . -54.3(5) ?
C61 B1 C51 C52 . . . . 72.2(5) ?
O1 B1 C51 C56 . . . . 4.8(6) ?
C3 B1 C51 C56 . . . . 126.3(5) ?
C61 B1 C51 C56 . . . . -107.1(5) ?
C56 C51 C52 F52 . . . . 177.6(4) ?
B1 C51 C52 F52 . . . . -1.8(7) ?
C56 C51 C52 C53 . . . . -1.2(7) ?
B1 C51 C52 C53 . . . . 179.4(5) ?
F52 C52 C53 F53 . . . . 1.9(7) ?
C51 C52 C53 F53 . . . . -179.2(5) ?
F52 C52 C53 C54 . . . . -178.8(5) ?
C51 C52 C53 C54 . . . . 0.0(9) ?
F53 C53 C54 F54 . . . . -0.7(9) ?
C52 C53 C54 F54 . . . . -180.0(5) ?
F53 C53 C54 C55 . . . . 179.1(5) ?
C52 C53 C54 C55 . . . . -0.2(9) ?
F54 C54 C55 F55 . . . . -2.5(9) ?
C53 C54 C55 F55 . . . . 177.7(5) ?
F54 C54 C55 C56 . . . . -178.6(5) ?
C53 C54 C55 C56 . . . . 1.7(9) ?
F55 C55 C56 F56 . . . . 2.3(8) ?
C54 C55 C56 F56 . . . . 178.4(5) ?
F55 C55 C56 C51 . . . . -179.2(5) ?
C54 C55 C56 C51 . . . . -3.1(9) ?
C52 C51 C56 F56 . . . . -178.8(4) ?
B1 C51 C56 F56 . . . . 0.6(7) ?
C52 C51 C56 C55 . . . . 2.7(7) ?
B1 C51 C56 C55 . . . . -177.9(5) ?
O1 B1 C61 C62 . . . . -65.4(5) ?
C3 B1 C61 C62 . . . . 172.6(4) ?
C51 B1 C61 C62 . . . . 51.7(5) ?
O1 B1 C61 C66 . . . . 110.6(5) ?
C3 B1 C61 C66 . . . . -11.3(7) ?
C51 B1 C61 C66 . . . . -132.3(5) ?
C66 C61 C62 F62 . . . . -179.1(4) ?
B1 C61 C62 F62 . . . . -2.5(6) ?
C66 C61 C62 C63 . . . . 1.2(7) ?
B1 C61 C62 C63 . . . . 177.8(4) ?
F62 C62 C63 F63 . . . . -1.1(7) ?
C61 C62 C63 F63 . . . . 178.7(4) ?
F62 C62 C63 C64 . . . . 179.3(4) ?
C61 C62 C63 C64 . . . . -1.0(8) ?
F63 C63 C64 F64 . . . . -2.4(8) ?
C62 C63 C64 F64 . . . . 177.2(5) ?
F63 C63 C64 C65 . . . . -179.4(5) ?
C62 C63 C64 C65 . . . . 0.2(8) ?
F64 C64 C65 F65 . . . . 3.1(8) ?
C63 C64 C65 F65 . . . . -179.9(5) ?
F64 C64 C65 C66 . . . . -176.9(5) ?
C63 C64 C65 C66 . . . . 0.1(8) ?
C62 C61 C66 F66 . . . . 179.8(4) ?
B1 C61 C66 F66 . . . . 3.4(7) ?
C62 C61 C66 C65 . . . . -0.8(7) ?
B1 C61 C66 C65 . . . . -177.1(5) ?
F65 C65 C66 F66 . . . . -0.3(7) ?
C64 C65 C66 F66 . . . . 179.7(5) ?
F65 C65 C66 C61 . . . . -179.7(4) ?
C64 C65 C66 C61 . . . . 0.2(8) ?
O1 C4 C71 C76 . . . . -19.2(5) ?
O2 C4 C71 C76 . . . . -138.0(4) ?
C5 C4 C71 C76 . . . . 111.2(4) ?
O1 C4 C71 C72 . . . . 161.8(4) ?
O2 C4 C71 C72 . . . . 43.0(5) ?
C5 C4 C71 C72 . . . . -67.9(5) ?
C76 C71 C72 C73 . . . . -1.4(7) ?
C4 C71 C72 C73 . . . . 177.6(4) ?
C71 C72 C73 C74 . . . . 0.0(7) ?
C72 C73 C74 C75 . . . . 0.9(8) ?
C73 C74 C75 C76 . . . . -0.3(8) ?
C72 C71 C76 C75 . . . . 2.0(7) ?
C4 C71 C76 C75 . . . . -177.1(4) ?
C74 C75 C76 C71 . . . . -1.1(8) ?
O2 C7 C81 C82 . . . . 119.5(4) ?
C6 C7 C81 C82 . . . . -63.0(7) ?
O2 C7 C81 C86 . . . . -57.2(5) ?
C6 C7 C81 C86 . . . . 120.4(5) ?
C86 C81 C82 C83 . . . . -1.0(7) ?
C7 C81 C82 C83 . . . . -177.6(4) ?
C81 C82 C83 C84 . . . . 0.5(7) ?
C82 C83 C84 C85 . . . . 0.3(8) ?
C83 C84 C85 C86 . . . . -0.4(8) ?
C84 C85 C86 C81 . . . . -0.1(7) ?
C82 C81 C86 C85 . . . . 0.8(7) ?
C7 C81 C86 C85 . . . . 177.6(4) ?


####################################################################### 
# 
# 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_erk8707
_database_code_depnum_ccdc_archive 'CCDC 1812418'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
'Organisch-Chemisches Institut, WWU University of M?nster'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H35 B F15 O4 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         978.52

_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                   11.5331(10)
_cell_length_b                   22.0907(17)
_cell_length_c                   19.0773(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.560(5)
_cell_angle_gamma                90
_cell_volume                     4845.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5013
_cell_measurement_theta_min      3.0662
_cell_measurement_theta_max      66.1484
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992

_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus 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  'KappaCCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            41643
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         66.82
_diffrn_reflns_theta_full        66.82
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 133 39 ' '
2 0.000 0.500 0.000 350 98 ' '
3 0.000 0.000 0.500 350 98 ' '
4 0.000 0.500 0.500 133 39 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
A badly disordered half dichloromethane molecule and one pentane molecule
were found in the asymmetrical unit and could not be satisfactorily 
refined. The program SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18)
as 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             8485
_reflns_number_gt                5309
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1820
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_number_reflns         8485
_refine_ls_number_parameters     612
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.520
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL--2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.3236(4) 0.3402(2) 0.3097(2) 0.0362(10) Uani d . . . 1 . .
O O1 0.4474(2) 0.34761(10) 0.29086(12) 0.0321(6) Uani d . . . 1 . .
P P1 0.70456(9) 0.29945(4) 0.17677(5) 0.0316(2) Uani d . . . 1 . .
C C1 0.8530(4) 0.30312(16) 0.21598(19) 0.0348(9) Uani d . . . 1 . .
H H1A 0.907 0.2845 0.1844 0.042 Uiso calc U . R 1 . .
H H1B 0.8766 0.3457 0.2246 0.042 Uiso calc U . R 1 . .
C C2 0.8556(4) 0.26758(17) 0.2869(2) 0.0395(9) Uani d . . . 1 . .
H H2A 0.8103 0.2297 0.2802 0.047 Uiso calc U . R 1 . .
H H2B 0.9367 0.2568 0.3029 0.047 Uiso calc U . R 1 . .
O O2 0.4521(2) 0.30712(10) 0.17916(12) 0.0335(6) Uani d . . . 1 . .
C C3 0.8045(4) 0.30627(19) 0.3409(2) 0.0417(10) Uani d . . . 1 . .
H H3 0.8612 0.333 0.3685 0.05 Uiso calc U . R 1 . .
O O3 0.7173(3) 0.41599(15) 0.40222(16) 0.0599(9) Uani d . . . 1 . .
C C4 0.6990(4) 0.2894(2) 0.3776(2) 0.0452(10) Uani d . . . 1 . .
H H4A 0.6944 0.3041 0.4263 0.054 Uiso calc U . R 1 . .
H H4B 0.6654 0.2487 0.3683 0.054 Uiso calc U . R 1 . .
O O4 0.6397(3) 0.43816(11) 0.29377(14) 0.0427(7) Uani d . . . 1 . .
C C5 0.6249(4) 0.31963(15) 0.24912(18) 0.0318(8) Uani d . . . 1 . .
C C6 0.6854(4) 0.33622(17) 0.31793(19) 0.0360(9) Uani d . . . 1 . .
C C7 0.5064(4) 0.32593(15) 0.24073(18) 0.0319(9) Uani d . . . 1 . .
C C8 0.3742(4) 0.34869(18) 0.1412(2) 0.0404(9) Uani d . . . 1 . .
H H8A 0.3089 0.3579 0.1693 0.061 Uiso calc U . R 1 . .
H H8B 0.3448 0.3304 0.0965 0.061 Uiso calc U . R 1 . .
H H8C 0.416 0.3861 0.132 0.061 Uiso calc U . R 1 . .
C C9 0.6820(4) 0.39999(19) 0.3440(2) 0.0416(10) Uani d . . . 1 . .
C C10 0.6379(5) 0.50150(18) 0.3138(3) 0.0601(14) Uani d . . . 1 . .
H H10A 0.5874 0.5067 0.3524 0.09 Uiso calc U . R 1 . .
H H10B 0.608 0.5258 0.2734 0.09 Uiso calc U . R 1 . .
H H10C 0.7169 0.5147 0.3292 0.09 Uiso calc U . R 1 . .
C C11 0.7074(3) 0.22089(16) 0.14493(19) 0.0324(8) Uani d . . . 1 . .
C C12 0.7817(4) 0.20958(16) 0.09055(19) 0.0339(9) Uani d . . . 1 . .
C C13 0.7900(4) 0.14996(16) 0.06620(19) 0.0343(9) Uani d . . . 1 . .
H H13 0.8399 0.142 0.03 0.041 Uiso calc U . R 1 . .
C C14 0.7289(4) 0.10220(16) 0.0925(2) 0.0365(9) Uani d . . . 1 . .
C C15 0.6571(4) 0.11549(16) 0.1454(2) 0.0377(9) Uani d . . . 1 . .
H H15 0.6138 0.0834 0.1639 0.045 Uiso calc U . R 1 . .
C C16 0.6449(4) 0.17325(16) 0.17288(19) 0.0346(9) Uani d . . . 1 . .
C C17 0.8490(4) 0.25549(17) 0.0525(2) 0.0399(10) Uani d . . . 1 . .
H H17A 0.924 0.2382 0.0421 0.06 Uiso calc U . R 1 . .
H H17B 0.8621 0.2915 0.082 0.06 Uiso calc U . R 1 . .
H H17C 0.8048 0.2667 0.0084 0.06 Uiso calc U . R 1 . .
C C18 0.7395(4) 0.03875(16) 0.0651(2) 0.0415(10) Uani d . . . 1 . .
H H18A 0.8219 0.0284 0.0637 0.062 Uiso calc U . R 1 . .
H H18B 0.7006 0.0361 0.0176 0.062 Uiso calc U . R 1 . .
H H18C 0.7028 0.0104 0.0962 0.062 Uiso calc U . R 1 . .
C C19 0.5625(4) 0.17901(17) 0.2299(2) 0.0425(10) Uani d . . . 1 . .
H H19A 0.6029 0.1978 0.2714 0.064 Uiso calc U . R 1 . .
H H19B 0.5348 0.1388 0.2422 0.064 Uiso calc U . R 1 . .
H H19C 0.4961 0.2042 0.213 0.064 Uiso calc U . R 1 . .
C C21 0.6672(4) 0.34825(16) 0.10001(19) 0.0337(9) Uani d . . . 1 . .
C C22 0.5918(4) 0.32758(17) 0.0427(2) 0.0374(9) Uani d . . . 1 . .
C C23 0.5665(4) 0.36642(17) -0.0137(2) 0.0405(10) Uani d . . . 1 . .
H H23 0.5158 0.3524 -0.052 0.049 Uiso calc U . R 1 . .
C C24 0.6112(4) 0.42447(18) -0.0171(2) 0.0447(11) Uani d . . . 1 . .
C C25 0.6826(4) 0.44398(17) 0.0403(2) 0.0422(10) Uani d . . . 1 . .
H H25 0.7133 0.4839 0.0397 0.051 Uiso calc U . R 1 . .
C C26 0.7114(4) 0.40773(17) 0.0989(2) 0.0385(9) Uani d . . . 1 . .
C C27 0.5326(4) 0.26603(17) 0.03572(19) 0.0373(9) Uani d . . . 1 . .
H H27A 0.4645 0.2688 0.0017 0.056 Uiso calc U . R 1 . .
H H27B 0.508 0.2535 0.0815 0.056 Uiso calc U . R 1 . .
H H27C 0.5873 0.2362 0.0194 0.056 Uiso calc U . R 1 . .
C C28 0.5802(5) 0.4652(2) -0.0790(2) 0.0588(13) Uani d . . . 1 . .
H H28A 0.5444 0.4413 -0.1181 0.088 Uiso calc U . R 1 . .
H H28B 0.6508 0.4848 -0.0934 0.088 Uiso calc U . R 1 . .
H H28C 0.5253 0.4962 -0.0656 0.088 Uiso calc U . R 1 . .
C C29 0.7901(4) 0.43598(18) 0.1568(2) 0.0437(10) Uani d . . . 1 . .
H H29A 0.8704 0.423 0.1523 0.066 Uiso calc U . R 1 . .
H H29B 0.7658 0.4231 0.2025 0.066 Uiso calc U . R 1 . .
H H29C 0.7853 0.4802 0.1532 0.066 Uiso calc U . R 1 . .
C C31 0.3297(4) 0.34326(16) 0.39697(19) 0.0337(9) Uani d . . . 1 . .
C C32 0.3934(4) 0.38878(16) 0.43174(19) 0.0342(9) Uani d . . . 1 . .
F F32 0.4509(2) 0.42930(9) 0.39470(11) 0.0376(5) Uani d . . . 1 . .
C C33 0.4004(4) 0.39758(15) 0.50403(19) 0.0346(9) Uani d . . . 1 . .
F F33 0.4637(2) 0.44295(10) 0.53343(11) 0.0445(6) Uani d . . . 1 . .
C C34 0.3404(4) 0.35954(16) 0.5448(2) 0.0395(10) Uani d . . . 1 . .
F F34 0.3455(2) 0.36703(10) 0.61514(11) 0.0495(6) Uani d . . . 1 . .
C C35 0.2739(4) 0.31448(17) 0.5129(2) 0.0442(11) Uani d . . . 1 . .
F F35 0.2143(3) 0.27673(10) 0.55315(13) 0.0560(7) Uani d . . . 1 . .
C C36 0.2692(4) 0.30709(17) 0.4410(2) 0.0408(10) Uani d . . . 1 . .
F F36 0.1984(2) 0.26204(10) 0.41545(13) 0.0522(7) Uani d . . . 1 . .
C C41 0.2732(4) 0.27421(17) 0.2800(2) 0.0358(9) Uani d . . . 1 . .
C C42 0.3261(4) 0.22182(17) 0.3076(2) 0.0383(9) Uani d . . . 1 . .
F F42 0.4176(2) 0.22628(9) 0.35629(11) 0.0422(6) Uani d . . . 1 . .
C C43 0.2893(4) 0.16406(18) 0.2889(2) 0.0450(11) Uani d . . . 1 . .
F F43 0.3453(2) 0.11550(10) 0.31913(14) 0.0545(7) Uani d . . . 1 . .
C C44 0.1988(4) 0.15636(19) 0.2399(3) 0.0501(12) Uani d . . . 1 . .
F F44 0.1638(2) 0.10042(11) 0.22005(16) 0.0633(8) Uani d . . . 1 . .
C C45 0.1437(4) 0.2066(2) 0.2097(2) 0.0485(11) Uani d . . . 1 . .
F F45 0.0533(2) 0.19937(12) 0.16139(15) 0.0598(7) Uani d . . . 1 . .
C C46 0.1820(4) 0.26342(18) 0.2304(2) 0.0408(10) Uani d . . . 1 . .
F F46 0.1238(2) 0.31014(10) 0.19674(12) 0.0462(6) Uani d . . . 1 . .
C C51 0.2446(4) 0.40001(17) 0.28525(19) 0.0369(9) Uani d . . . 1 . .
C C52 0.1279(4) 0.40286(18) 0.3005(2) 0.0417(10) Uani d . . . 1 . .
F F52 0.0809(2) 0.35429(11) 0.33090(13) 0.0508(6) Uani d . . . 1 . .
C C53 0.0575(4) 0.4520(2) 0.2878(2) 0.0506(12) Uani d . . . 1 . .
F F53 -0.0539(2) 0.45089(13) 0.30411(15) 0.0640(8) Uani d . . . 1 . .
C C54 0.1014(5) 0.5032(2) 0.2580(2) 0.0570(13) Uani d . . . 1 . .
F F54 0.0346(3) 0.55211(14) 0.24426(16) 0.0787(10) Uani d . . . 1 . .
C C55 0.2144(4) 0.50385(19) 0.2420(2) 0.0493(11) Uani d . . . 1 . .
F F55 0.2585(3) 0.55329(10) 0.21325(14) 0.0614(8) Uani d . . . 1 . .
C C56 0.2842(4) 0.45319(17) 0.2567(2) 0.0404(10) Uani d . . . 1 . .
F F56 0.3947(2) 0.45867(9) 0.23950(12) 0.0439(6) 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 . 1.509(5) ?
B1 C51 . 1.651(6) ?
B1 C41 . 1.653(6) ?
B1 C31 . 1.661(6) ?
O1 C7 . 1.308(4) ?
P1 C5 . 1.775(4) ?
P1 C1 . 1.815(4) ?
P1 C11 . 1.840(4) ?
P1 C21 . 1.842(4) ?
C1 C2 . 1.563(5) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.495(6) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
O2 C7 . 1.352(4) ?
O2 C8 . 1.439(5) ?
C3 C4 . 1.498(6) ?
C3 C6 . 1.555(6) ?
C3 H3 . 1.0 ?
O3 C9 . 1.204(5) ?
C4 C6 . 1.537(5) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
O4 C9 . 1.340(5) ?
O4 C10 . 1.451(5) ?
C5 C7 . 1.370(6) ?
C5 C6 . 1.483(5) ?
C6 C9 . 1.496(5) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C16 . 1.404(5) ?
C11 C12 . 1.419(5) ?
C12 C13 . 1.402(5) ?
C12 C17 . 1.499(5) ?
C13 C14 . 1.386(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.387(5) ?
C14 C18 . 1.504(5) ?
C15 C16 . 1.391(5) ?
C15 H15 . 0.95 ?
C16 C19 . 1.505(5) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C26 . 1.410(5) ?
C21 C22 . 1.418(6) ?
C22 C23 . 1.389(5) ?
C22 C27 . 1.522(6) ?
C23 C24 . 1.386(6) ?
C23 H23 . 0.95 ?
C24 C25 . 1.386(6) ?
C24 C28 . 1.504(6) ?
C25 C26 . 1.394(6) ?
C25 H25 . 0.95 ?
C26 C29 . 1.508(6) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C31 C32 . 1.383(5) ?
C31 C36 . 1.387(5) ?
C32 F32 . 1.347(4) ?
C32 C33 . 1.389(5) ?
C33 F33 . 1.337(4) ?
C33 C34 . 1.370(5) ?
C34 F34 . 1.349(5) ?
C34 C35 . 1.369(6) ?
C35 F35 . 1.357(4) ?
C35 C36 . 1.379(6) ?
C36 F36 . 1.353(5) ?
C41 C46 . 1.378(6) ?
C41 C42 . 1.393(6) ?
C42 F42 . 1.352(5) ?
C42 C43 . 1.383(6) ?
C43 C44 . 1.355(7) ?
C43 F43 . 1.357(5) ?
C44 F44 . 1.345(5) ?
C44 C45 . 1.382(7) ?
C45 F45 . 1.344(5) ?
C45 C46 . 1.379(6) ?
C46 F46 . 1.364(5) ?
C51 C56 . 1.387(6) ?
C51 C52 . 1.401(6) ?
C52 F52 . 1.353(5) ?
C52 C53 . 1.365(6) ?
C53 F53 . 1.346(5) ?
C53 C54 . 1.382(7) ?
C54 F54 . 1.340(5) ?
C54 C55 . 1.361(7) ?
C55 F55 . 1.341(5) ?
C55 C56 . 1.394(6) ?
C56 F56 . 1.347(5) ?

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 C51 . . 110.9(3) ?
O1 B1 C41 . . 109.1(3) ?
C51 B1 C41 . . 115.9(4) ?
O1 B1 C31 . . 105.6(3) ?
C51 B1 C31 . . 103.3(3) ?
C41 B1 C31 . . 111.5(3) ?
C7 O1 B1 . . 133.8(3) ?
C5 P1 C1 . . 101.42(18) ?
C5 P1 C11 . . 121.17(16) ?
C1 P1 C11 . . 97.89(18) ?
C5 P1 C21 . . 111.62(17) ?
C1 P1 C21 . . 117.06(18) ?
C11 P1 C21 . . 107.39(16) ?
C2 C1 P1 . . 106.6(3) ?
C2 C1 H1A . . 110.4 ?
P1 C1 H1A . . 110.4 ?
C2 C1 H1B . . 110.4 ?
P1 C1 H1B . . 110.4 ?
H1A C1 H1B . . 108.6 ?
C3 C2 C1 . . 109.1(3) ?
C3 C2 H2A . . 109.9 ?
C1 C2 H2A . . 109.9 ?
C3 C2 H2B . . 109.9 ?
C1 C2 H2B . . 109.9 ?
H2A C2 H2B . . 108.3 ?
C7 O2 C8 . . 117.9(3) ?
C2 C3 C4 . . 124.0(4) ?
C2 C3 C6 . . 115.9(3) ?
C4 C3 C6 . . 60.4(3) ?
C2 C3 H3 . . 115.0 ?
C4 C3 H3 . . 115.0 ?
C6 C3 H3 . . 115.0 ?
C3 C4 C6 . . 61.6(3) ?
C3 C4 H4A . . 117.6 ?
C6 C4 H4A . . 117.6 ?
C3 C4 H4B . . 117.6 ?
C6 C4 H4B . . 117.6 ?
H4A C4 H4B . . 114.7 ?
C9 O4 C10 . . 115.5(3) ?
C7 C5 C6 . . 118.2(3) ?
C7 C5 P1 . . 120.5(3) ?
C6 C5 P1 . . 120.9(3) ?
C5 C6 C9 . . 120.3(3) ?
C5 C6 C4 . . 120.1(3) ?
C9 C6 C4 . . 113.0(3) ?
C5 C6 C3 . . 119.1(3) ?
C9 C6 C3 . . 110.7(3) ?
C4 C6 C3 . . 58.0(3) ?
O1 C7 O2 . . 121.1(3) ?
O1 C7 C5 . . 121.6(3) ?
O2 C7 C5 . . 117.3(3) ?
O2 C8 H8A . . 109.5 ?
O2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O3 C9 O4 . . 123.5(4) ?
O3 C9 C6 . . 124.6(4) ?
O4 C9 C6 . . 111.8(3) ?
O4 C10 H10A . . 109.5 ?
O4 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
O4 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C16 C11 C12 . . 120.2(3) ?
C16 C11 P1 . . 124.0(3) ?
C12 C11 P1 . . 115.8(3) ?
C13 C12 C11 . . 117.9(3) ?
C13 C12 C17 . . 115.0(3) ?
C11 C12 C17 . . 126.9(3) ?
C14 C13 C12 . . 123.0(3) ?
C14 C13 H13 . . 118.5 ?
C12 C13 H13 . . 118.5 ?
C13 C14 C15 . . 117.0(3) ?
C13 C14 C18 . . 121.7(3) ?
C15 C14 C18 . . 121.3(3) ?
C14 C15 C16 . . 123.5(4) ?
C14 C15 H15 . . 118.2 ?
C16 C15 H15 . . 118.2 ?
C15 C16 C11 . . 118.3(3) ?
C15 C16 C19 . . 116.0(3) ?
C11 C16 C19 . . 125.7(3) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C26 C21 C22 . . 119.3(3) ?
C26 C21 P1 . . 119.7(3) ?
C22 C21 P1 . . 121.0(3) ?
C23 C22 C21 . . 118.5(4) ?
C23 C22 C27 . . 114.8(4) ?
C21 C22 C27 . . 126.8(3) ?
C24 C23 C22 . . 123.5(4) ?
C24 C23 H23 . . 118.3 ?
C22 C23 H23 . . 118.3 ?
C23 C24 C25 . . 116.8(4) ?
C23 C24 C28 . . 121.6(4) ?
C25 C24 C28 . . 121.5(4) ?
C24 C25 C26 . . 123.0(4) ?
C24 C25 H25 . . 118.5 ?
C26 C25 H25 . . 118.5 ?
C25 C26 C21 . . 118.9(4) ?
C25 C26 C29 . . 116.1(3) ?
C21 C26 C29 . . 124.9(3) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C32 C31 C36 . . 113.7(3) ?
C32 C31 B1 . . 119.2(3) ?
C36 C31 B1 . . 126.8(3) ?
F32 C32 C31 . . 119.7(3) ?
F32 C32 C33 . . 115.8(3) ?
C31 C32 C33 . . 124.4(3) ?
F33 C33 C34 . . 120.4(3) ?
F33 C33 C32 . . 120.6(3) ?
C34 C33 C32 . . 119.1(4) ?
F34 C34 C35 . . 120.7(3) ?
F34 C34 C33 . . 120.4(4) ?
C35 C34 C33 . . 119.0(4) ?
F35 C35 C34 . . 119.1(3) ?
F35 C35 C36 . . 120.6(4) ?
C34 C35 C36 . . 120.3(4) ?
F36 C36 C35 . . 114.8(3) ?
F36 C36 C31 . . 121.7(3) ?
C35 C36 C31 . . 123.5(4) ?
C46 C41 C42 . . 113.8(4) ?
C46 C41 B1 . . 128.1(4) ?
C42 C41 B1 . . 118.1(4) ?
F42 C42 C43 . . 116.8(4) ?
F42 C42 C41 . . 119.6(3) ?
C43 C42 C41 . . 123.5(4) ?
C44 C43 F43 . . 120.5(4) ?
C44 C43 C42 . . 119.9(4) ?
F43 C43 C42 . . 119.6(4) ?
F44 C44 C43 . . 120.5(4) ?
F44 C44 C45 . . 120.1(4) ?
C43 C44 C45 . . 119.4(4) ?
F45 C45 C46 . . 121.2(4) ?
F45 C45 C44 . . 119.8(4) ?
C46 C45 C44 . . 119.0(4) ?
F46 C46 C41 . . 120.8(3) ?
F46 C46 C45 . . 114.8(4) ?
C41 C46 C45 . . 124.4(4) ?
C56 C51 C52 . . 113.3(4) ?
C56 C51 B1 . . 126.7(4) ?
C52 C51 B1 . . 119.6(3) ?
F52 C52 C53 . . 116.9(4) ?
F52 C52 C51 . . 118.6(4) ?
C53 C52 C51 . . 124.5(4) ?
F53 C53 C52 . . 120.7(4) ?
F53 C53 C54 . . 119.8(4) ?
C52 C53 C54 . . 119.5(4) ?
F54 C54 C55 . . 119.6(5) ?
F54 C54 C53 . . 121.1(5) ?
C55 C54 C53 . . 119.3(4) ?
F55 C55 C54 . . 120.1(4) ?
F55 C55 C56 . . 120.3(4) ?
C54 C55 C56 . . 119.7(4) ?
F56 C56 C51 . . 121.2(4) ?
F56 C56 C55 . . 115.0(4) ?
C51 C56 C55 . . 123.8(4) ?

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
C51 B1 O1 C7 . . . . -102.5(4) ?
C41 B1 O1 C7 . . . . 26.3(5) ?
C31 B1 O1 C7 . . . . 146.2(3) ?
C5 P1 C1 C2 . . . . 48.0(3) ?
C11 P1 C1 C2 . . . . -76.2(3) ?
C21 P1 C1 C2 . . . . 169.7(2) ?
P1 C1 C2 C3 . . . . -77.5(4) ?
C1 C2 C3 C4 . . . . 119.6(4) ?
C1 C2 C3 C6 . . . . 49.1(5) ?
C2 C3 C4 C6 . . . . -102.9(4) ?
C1 P1 C5 C7 . . . . 176.1(3) ?
C11 P1 C5 C7 . . . . -77.3(3) ?
C21 P1 C5 C7 . . . . 50.7(3) ?
C1 P1 C5 C6 . . . . 2.5(3) ?
C11 P1 C5 C6 . . . . 109.1(3) ?
C21 P1 C5 C6 . . . . -122.9(3) ?
C7 C5 C6 C9 . . . . -62.8(5) ?
P1 C5 C6 C9 . . . . 111.0(4) ?
C7 C5 C6 C4 . . . . 86.9(4) ?
P1 C5 C6 C4 . . . . -99.3(4) ?
C7 C5 C6 C3 . . . . 154.7(3) ?
P1 C5 C6 C3 . . . . -31.6(5) ?
C3 C4 C6 C5 . . . . 107.5(4) ?
C3 C4 C6 C9 . . . . -100.7(4) ?
C2 C3 C6 C5 . . . . 6.8(5) ?
C4 C3 C6 C5 . . . . -109.2(4) ?
C2 C3 C6 C9 . . . . -139.1(4) ?
C4 C3 C6 C9 . . . . 104.9(4) ?
C2 C3 C6 C4 . . . . 116.0(4) ?
B1 O1 C7 O2 . . . . 24.0(6) ?
B1 O1 C7 C5 . . . . -154.0(4) ?
C8 O2 C7 O1 . . . . 53.7(4) ?
C8 O2 C7 C5 . . . . -128.2(3) ?
C6 C5 C7 O1 . . . . 2.0(5) ?
P1 C5 C7 O1 . . . . -171.8(2) ?
C6 C5 C7 O2 . . . . -176.1(3) ?
P1 C5 C7 O2 . . . . 10.1(4) ?
C10 O4 C9 O3 . . . . -0.4(6) ?
C10 O4 C9 C6 . . . . -177.5(3) ?
C5 C6 C9 O3 . . . . 171.3(4) ?
C4 C6 C9 O3 . . . . 19.6(6) ?
C3 C6 C9 O3 . . . . -43.3(5) ?
C5 C6 C9 O4 . . . . -11.6(5) ?
C4 C6 C9 O4 . . . . -163.3(3) ?
C3 C6 C9 O4 . . . . 133.8(3) ?
C5 P1 C11 C16 . . . . 2.6(4) ?
C1 P1 C11 C16 . . . . 111.1(4) ?
C21 P1 C11 C16 . . . . -127.2(4) ?
C5 P1 C11 C12 . . . . -175.0(3) ?
C1 P1 C11 C12 . . . . -66.5(3) ?
C21 P1 C11 C12 . . . . 55.1(3) ?
C16 C11 C12 C13 . . . . 0.1(6) ?
P1 C11 C12 C13 . . . . 177.8(3) ?
C16 C11 C12 C17 . . . . 176.4(4) ?
P1 C11 C12 C17 . . . . -5.9(6) ?
C11 C12 C13 C14 . . . . 0.3(6) ?
C17 C12 C13 C14 . . . . -176.4(4) ?
C12 C13 C14 C15 . . . . -0.1(6) ?
C12 C13 C14 C18 . . . . 179.8(4) ?
C13 C14 C15 C16 . . . . -0.6(6) ?
C18 C14 C15 C16 . . . . 179.5(4) ?
C14 C15 C16 C11 . . . . 1.0(6) ?
C14 C15 C16 C19 . . . . 179.7(4) ?
C12 C11 C16 C15 . . . . -0.7(6) ?
P1 C11 C16 C15 . . . . -178.2(3) ?
C12 C11 C16 C19 . . . . -179.3(4) ?
P1 C11 C16 C19 . . . . 3.2(6) ?
C5 P1 C21 C26 . . . . 76.0(3) ?
C1 P1 C21 C26 . . . . -40.2(4) ?
C11 P1 C21 C26 . . . . -149.0(3) ?
C5 P1 C21 C22 . . . . -102.1(3) ?
C1 P1 C21 C22 . . . . 141.7(3) ?
C11 P1 C21 C22 . . . . 32.9(3) ?
C26 C21 C22 C23 . . . . 1.7(5) ?
P1 C21 C22 C23 . . . . 179.9(3) ?
C26 C21 C22 C27 . . . . -177.7(4) ?
P1 C21 C22 C27 . . . . 0.4(5) ?
C21 C22 C23 C24 . . . . 0.1(6) ?
C27 C22 C23 C24 . . . . 179.6(4) ?
C22 C23 C24 C25 . . . . -1.5(6) ?
C22 C23 C24 C28 . . . . -179.2(4) ?
C23 C24 C25 C26 . . . . 1.1(6) ?
C28 C24 C25 C26 . . . . 178.8(4) ?
C24 C25 C26 C21 . . . . 0.7(6) ?
C24 C25 C26 C29 . . . . 180.0(4) ?
C22 C21 C26 C25 . . . . -2.1(6) ?
P1 C21 C26 C25 . . . . 179.7(3) ?
C22 C21 C26 C29 . . . . 178.7(4) ?
P1 C21 C26 C29 . . . . 0.5(5) ?
O1 B1 C31 C32 . . . . 47.1(5) ?
C51 B1 C31 C32 . . . . -69.4(4) ?
C41 B1 C31 C32 . . . . 165.4(3) ?
O1 B1 C31 C36 . . . . -138.5(4) ?
C51 B1 C31 C36 . . . . 105.0(4) ?
C41 B1 C31 C36 . . . . -20.1(6) ?
C36 C31 C32 F32 . . . . -176.2(3) ?
B1 C31 C32 F32 . . . . -1.1(6) ?
C36 C31 C32 C33 . . . . 1.7(6) ?
B1 C31 C32 C33 . . . . 176.9(4) ?
F32 C32 C33 F33 . . . . -1.7(6) ?
C31 C32 C33 F33 . . . . -179.7(4) ?
F32 C32 C33 C34 . . . . 177.5(3) ?
C31 C32 C33 C34 . . . . -0.5(6) ?
F33 C33 C34 F34 . . . . -0.7(6) ?
C32 C33 C34 F34 . . . . -179.9(4) ?
F33 C33 C34 C35 . . . . 178.3(4) ?
C32 C33 C34 C35 . . . . -0.9(6) ?
F34 C34 C35 F35 . . . . -1.0(6) ?
C33 C34 C35 F35 . . . . 180.0(4) ?
F34 C34 C35 C36 . . . . -179.9(4) ?
C33 C34 C35 C36 . . . . 1.0(6) ?
F35 C35 C36 F36 . . . . 2.6(6) ?
C34 C35 C36 F36 . . . . -178.4(4) ?
F35 C35 C36 C31 . . . . -178.7(4) ?
C34 C35 C36 C31 . . . . 0.3(7) ?
C32 C31 C36 F36 . . . . 177.1(4) ?
B1 C31 C36 F36 . . . . 2.4(7) ?
C32 C31 C36 C35 . . . . -1.6(6) ?
B1 C31 C36 C35 . . . . -176.3(4) ?
O1 B1 C41 C46 . . . . -117.0(4) ?
C51 B1 C41 C46 . . . . 9.0(5) ?
C31 B1 C41 C46 . . . . 126.7(4) ?
O1 B1 C41 C42 . . . . 63.8(4) ?
C51 B1 C41 C42 . . . . -170.2(3) ?
C31 B1 C41 C42 . . . . -52.5(5) ?
C46 C41 C42 F42 . . . . 179.4(3) ?
B1 C41 C42 F42 . . . . -1.3(5) ?
C46 C41 C42 C43 . . . . -1.7(5) ?
B1 C41 C42 C43 . . . . 177.6(3) ?
F42 C42 C43 C44 . . . . -179.4(4) ?
C41 C42 C43 C44 . . . . 1.6(6) ?
F42 C42 C43 F43 . . . . -0.2(5) ?
C41 C42 C43 F43 . . . . -179.2(3) ?
F43 C43 C44 F44 . . . . -0.6(6) ?
C42 C43 C44 F44 . . . . 178.5(4) ?
F43 C43 C44 C45 . . . . -179.7(4) ?
C42 C43 C44 C45 . . . . -0.6(6) ?
F44 C44 C45 F45 . . . . 1.4(6) ?
C43 C44 C45 F45 . . . . -179.6(4) ?
F44 C44 C45 C46 . . . . -179.3(4) ?
C43 C44 C45 C46 . . . . -0.3(6) ?
C42 C41 C46 F46 . . . . -177.8(3) ?
B1 C41 C46 F46 . . . . 3.0(6) ?
C42 C41 C46 C45 . . . . 0.8(6) ?
B1 C41 C46 C45 . . . . -178.4(4) ?
F45 C45 C46 F46 . . . . -1.9(6) ?
C44 C45 C46 F46 . . . . 178.8(4) ?
F45 C45 C46 C41 . . . . 179.4(4) ?
C44 C45 C46 C41 . . . . 0.1(6) ?
O1 B1 C51 C56 . . . . -5.4(5) ?
C41 B1 C51 C56 . . . . -130.5(4) ?
C31 B1 C51 C56 . . . . 107.4(4) ?
O1 B1 C51 C52 . . . . -177.6(3) ?
C41 B1 C51 C52 . . . . 57.3(5) ?
C31 B1 C51 C52 . . . . -64.9(4) ?
C56 C51 C52 F52 . . . . -177.7(3) ?
B1 C51 C52 F52 . . . . -4.5(5) ?
C56 C51 C52 C53 . . . . 1.2(6) ?
B1 C51 C52 C53 . . . . 174.5(4) ?
F52 C52 C53 F53 . . . . -1.1(6) ?
C51 C52 C53 F53 . . . . 179.9(4) ?
F52 C52 C53 C54 . . . . 179.0(4) ?
C51 C52 C53 C54 . . . . 0.0(7) ?
F53 C53 C54 F54 . . . . -0.5(7) ?
C52 C53 C54 F54 . . . . 179.5(4) ?
F53 C53 C54 C55 . . . . 179.7(4) ?
C52 C53 C54 C55 . . . . -0.3(7) ?
F54 C54 C55 F55 . . . . 0.5(7) ?
C53 C54 C55 F55 . . . . -179.7(4) ?
F54 C54 C55 C56 . . . . 179.6(4) ?
C53 C54 C55 C56 . . . . -0.6(7) ?
C52 C51 C56 F56 . . . . 179.3(3) ?
B1 C51 C56 F56 . . . . 6.6(6) ?
C52 C51 C56 C55 . . . . -2.3(6) ?
B1 C51 C56 C55 . . . . -174.9(4) ?
F55 C55 C56 F56 . . . . -0.3(6) ?
C54 C55 C56 F56 . . . . -179.4(4) ?
F55 C55 C56 C51 . . . . -178.8(4) ?
C54 C55 C56 C51 . . . . 2.1(7) ?



#=============================================================================
#  end of cif data for "erk8707"  (compound 26b)
#=============================================================================
#=============================================================================
#  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_erk8631
_database_code_depnum_ccdc_archive 'CCDC 1812411'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
'Organisch-Chemisches Institut, WWU University of M?nster'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H72 B F10 O4 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         1052.92

_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                   13.0054(18)
_cell_length_b                   22.366(3)
_cell_length_c                   18.943(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.956(8)
_cell_angle_gamma                90
_cell_volume                     5427.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8996
_cell_measurement_theta_min      3.0845
_cell_measurement_theta_max      66.4709
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224

_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus 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  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            43095
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         66.68
_diffrn_reflns_theta_full        66.68
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22

_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.
;

_reflns_number_total             9558
_reflns_number_gt                7317
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1245
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.062
_refine_ls_number_reflns         9558
_refine_ls_number_parameters     722
_refine_ls_number_restraints     119
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+1.9919P] 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         0.684
_refine_diff_density_min         -0.313
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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 P1 0.17866(4) 0.33367(2) 0.56452(3) 0.01790(13) Uani d . . . 1.0 . .
B B1 0.4165(2) 0.49860(11) 0.70008(13) 0.0218(5) Uani d . . . 1.0 . .
C C1 0.25550(17) 0.39835(9) 0.54410(11) 0.0199(4) Uani d . . . 1.0 . .
H H1A 0.3228 0.3853 0.5315 0.024 Uiso calc U . R 1.0 . .
H H1B 0.2166 0.4217 0.5037 0.024 Uiso calc U . R 1.0 . .
O O1 0.41192(12) 0.44904(6) 0.75384(7) 0.0215(3) Uani d . . . 1.0 . .
C C2 0.27389(17) 0.43624(10) 0.61389(11) 0.0202(5) Uani d . . . 1.0 . .
O O2 0.37731(12) 0.35421(7) 0.78338(8) 0.0236(3) Uani d . . . 1.0 . .
C C3 0.37513(17) 0.47331(9) 0.61942(11) 0.0204(5) Uani d . . . 1.0 . .
H H3A 0.3625 0.5075 0.5858 0.025 Uiso calc U . R 1.0 . .
H H3B 0.4302 0.4481 0.6046 0.025 Uiso calc U . R 1.0 . .
O O3 0.42220(12) 0.29871(7) 0.62626(9) 0.0291(4) Uani d . . . 1.0 . .
C C4 0.35893(17) 0.39985(9) 0.73432(11) 0.0189(4) Uani d . . . 1.0 . .
O O4 0.33355(12) 0.23164(7) 0.67996(9) 0.0272(4) Uani d . . . 1.0 . .
C C5 0.29063(17) 0.39012(9) 0.67393(11) 0.0197(5) Uani d . . . 1.0 . .
C C6 0.25460(17) 0.32660(10) 0.65597(11) 0.0197(4) Uani d . . . 1.0 . .
H H6 0.2107 0.3111 0.6904 0.024 Uiso calc U . R 1.0 . .
C C7 0.34724(17) 0.28522(10) 0.65158(11) 0.0203(5) Uani d . . . 1.0 . .
C C8 0.4145(2) 0.18808(12) 0.67492(17) 0.0458(7) Uani d . . . 1.0 . .
H H8A 0.4137 0.178 0.6245 0.069 Uiso calc U . R 1.0 . .
H H8B 0.4018 0.1519 0.7013 0.069 Uiso calc U . R 1.0 . .
H H8C 0.4826 0.2049 0.6956 0.069 Uiso calc U . R 1.0 . .
C C9 0.48196(19) 0.35101(11) 0.82269(14) 0.0343(6) Uani d . . . 1.0 . .
H H9A 0.5311 0.3474 0.7891 0.051 Uiso calc U . R 1.0 . .
H H9B 0.4886 0.3161 0.8544 0.051 Uiso calc U . R 1.0 . .
H H9C 0.4976 0.3874 0.8514 0.051 Uiso calc U . R 1.0 . .
C C10 0.17956(17) 0.47816(10) 0.61318(12) 0.0218(5) Uani d . . . 1.0 . .
H H10A 0.1148 0.4553 0.6005 0.033 Uiso calc U . R 1.0 . .
H H10B 0.1814 0.51 0.5778 0.033 Uiso calc U . R 1.0 . .
H H10C 0.1825 0.4959 0.6608 0.033 Uiso calc U . R 1.0 . .
C C11 0.03925(17) 0.35136(9) 0.56000(11) 0.0196(4) Uani d . . . 1.0 . .
C C12 -0.02131(17) 0.34903(9) 0.49095(11) 0.0211(5) Uani d . . . 1.0 . .
C C13 -0.13026(18) 0.35036(10) 0.48400(12) 0.0253(5) Uani d . . . 1.0 . .
H H13 -0.1712 0.3497 0.4373 0.03 Uiso calc U . R 1.0 . .
C C14 -0.18035(18) 0.35266(10) 0.54283(12) 0.0251(5) Uani d . . . 1.0 . .
C C15 -0.11836(18) 0.35953(10) 0.60976(12) 0.0244(5) Uani d . . . 1.0 . .
H H15 -0.152 0.3637 0.6502 0.029 Uiso calc U . R 1.0 . .
C C16 -0.01013(17) 0.36068(9) 0.62088(12) 0.0211(5) Uani d . . . 1.0 . .
C C17 0.02242(18) 0.34577(10) 0.42118(11) 0.0225(5) Uani d . . . 1.0 . .
H H17 0.1003 0.3446 0.4341 0.027 Uiso calc U . R 1.0 . .
C C18 -0.01247(19) 0.28890(11) 0.37844(12) 0.0288(5) Uani d . . . 1.0 . .
H H18A 0.0141 0.2537 0.4067 0.043 Uiso calc U . R 1.0 . .
H H18B 0.0151 0.2892 0.3335 0.043 Uiso calc U . R 1.0 . .
H H18C -0.0889 0.2874 0.3679 0.043 Uiso calc U . R 1.0 . .
C C19 -0.00670(19) 0.40179(11) 0.37562(12) 0.0285(5) Uani d . . . 1.0 . .
H H19A -0.0826 0.4033 0.3604 0.043 Uiso calc U . R 1.0 . .
H H19B 0.0272 0.4004 0.3333 0.043 Uiso calc U . R 1.0 . .
H H19C 0.0167 0.4374 0.404 0.043 Uiso calc U . R 1.0 . .
C C20 -0.29773(18) 0.34649(11) 0.53523(13) 0.0306(6) Uani d . . . 1.0 . .
H H20 -0.3265 0.34 0.4833 0.037 Uiso calc U . R 1.0 . .
C C21 -0.3252(2) 0.29201(14) 0.57632(18) 0.0491(8) Uani d . . . 1.0 . .
H H21A -0.2949 0.2562 0.5584 0.074 Uiso calc U . R 1.0 . .
H H21B -0.4013 0.2877 0.5696 0.074 Uiso calc U . R 1.0 . .
H H21C -0.2972 0.297 0.6274 0.074 Uiso calc U . R 1.0 . .
C C22 -0.3476(2) 0.40257(13) 0.55910(16) 0.0415(7) Uani d . . . 1.0 . .
H H22A -0.3233 0.4088 0.6105 0.062 Uiso calc U . R 1.0 . .
H H22B -0.4237 0.3981 0.5499 0.062 Uiso calc U . R 1.0 . .
H H22C -0.328 0.437 0.5323 0.062 Uiso calc U . R 1.0 . .
C C23 0.04395(17) 0.37460(10) 0.69756(11) 0.0217(5) Uani d . . . 1.0 . .
H H23 0.1198 0.3813 0.6969 0.026 Uiso calc U . R 1.0 . .
C C24 0.03440(19) 0.32305(11) 0.74970(12) 0.0266(5) Uani d . . . 1.0 . .
H H24A -0.0395 0.3152 0.7506 0.04 Uiso calc U . R 1.0 . .
H H24B 0.0698 0.334 0.7979 0.04 Uiso calc U . R 1.0 . .
H H24C 0.0668 0.287 0.7339 0.04 Uiso calc U . R 1.0 . .
C C25 -0.00051(19) 0.43204(10) 0.72531(12) 0.0265(5) Uani d . . . 1.0 . .
H H25A -0.0026 0.4637 0.6894 0.04 Uiso calc U . R 1.0 . .
H H25B 0.044 0.4446 0.77 0.04 Uiso calc U . R 1.0 . .
H H25C -0.0713 0.4244 0.7343 0.04 Uiso calc U . R 1.0 . .
C C31 0.18912(16) 0.26235(9) 0.51796(11) 0.0189(4) Uani d . . . 1.0 . .
C C32 0.14141(16) 0.21192(10) 0.54415(11) 0.0199(5) Uani d . . . 1.0 . .
C C33 0.15153(17) 0.15637(10) 0.51314(11) 0.0221(5) Uani d . . . 1.0 . .
H H33 0.1191 0.1228 0.5307 0.027 Uiso calc U . R 1.0 . .
C C34 0.20715(18) 0.14793(10) 0.45741(12) 0.0235(5) Uani d . . . 1.0 . .
C C35 0.25177(18) 0.19834(10) 0.43185(11) 0.0233(5) Uani d . . . 1.0 . .
H H35 0.2895 0.1935 0.3936 0.028 Uiso calc U . R 1.0 . .
C C36 0.24392(16) 0.25545(10) 0.45950(11) 0.0197(4) Uani d . . . 1.0 . .
C C37 0.07378(17) 0.21336(10) 0.60285(11) 0.0221(5) Uani d . . . 1.0 . .
H H37 0.0822 0.2535 0.6263 0.027 Uiso calc U . R 1.0 . .
C C38 -0.04151(18) 0.20567(11) 0.56946(13) 0.0266(5) Uani d . . . 1.0 . .
H H38A -0.0524 0.1658 0.5481 0.04 Uiso calc U . R 1.0 . .
H H38B -0.0612 0.2361 0.5323 0.04 Uiso calc U . R 1.0 . .
H H38C -0.0847 0.2103 0.6067 0.04 Uiso calc U . R 1.0 . .
C C39 0.10406(18) 0.16602(10) 0.66097(12) 0.0248(5) Uani d . . . 1.0 . .
H H39A 0.0906 0.1261 0.64 0.037 Uiso calc U . R 1.0 . .
H H39B 0.0626 0.1717 0.699 0.037 Uiso calc U . R 1.0 . .
H H39C 0.1784 0.1699 0.6811 0.037 Uiso calc U . R 1.0 . .
C C40 0.22279(19) 0.08725(10) 0.42537(12) 0.0270(5) Uani d . . . 1.0 . .
H H40 0.2194 0.0929 0.3727 0.032 Uiso calc U . R 1.0 . .
C C41 0.1393(2) 0.04160(11) 0.43548(14) 0.0350(6) Uani d . . . 1.0 . .
H H41A 0.146 0.0316 0.4864 0.053 Uiso calc U . R 1.0 . .
H H41B 0.1485 0.0054 0.4081 0.053 Uiso calc U . R 1.0 . .
H H41C 0.07 0.0585 0.4184 0.053 Uiso calc U . R 1.0 . .
C C42 0.3325(2) 0.06405(12) 0.45619(15) 0.0387(6) Uani d . . . 1.0 . .
H H42A 0.3844 0.0944 0.4496 0.058 Uiso calc U . R 1.0 . .
H H42B 0.3461 0.0273 0.4312 0.058 Uiso calc U . R 1.0 . .
H H42C 0.337 0.0557 0.5074 0.058 Uiso calc U . R 1.0 . .
C C43 0.29497(18) 0.30563(10) 0.42310(11) 0.0223(5) Uani d . . . 1.0 . .
H H43 0.2673 0.3445 0.4381 0.027 Uiso calc U . R 1.0 . .
C C44 0.2695(2) 0.30230(11) 0.34091(12) 0.0302(5) Uani d . . . 1.0 . .
H H44A 0.3019 0.2666 0.3244 0.045 Uiso calc U . R 1.0 . .
H H44B 0.2966 0.338 0.3204 0.045 Uiso calc U . R 1.0 . .
H H44C 0.1936 0.3002 0.3255 0.045 Uiso calc U . R 1.0 . .
C C45 0.41364(18) 0.30573(11) 0.44804(13) 0.0297(5) Uani d . . . 1.0 . .
H H45A 0.4293 0.3082 0.5005 0.044 Uiso calc U . R 1.0 . .
H H45B 0.4442 0.3402 0.4273 0.044 Uiso calc U . R 1.0 . .
H H45C 0.4433 0.2688 0.4322 0.044 Uiso calc U . R 1.0 . .
C C51 0.35138(17) 0.55738(10) 0.72256(11) 0.0218(5) Uani d . . . 1.0 . .
C C52 0.27959(19) 0.55719(10) 0.76964(12) 0.0257(5) Uani d . . . 1.0 . .
F F52 0.25411(11) 0.50588(6) 0.79963(7) 0.0350(3) Uani d . . . 1.0 . .
C C53 0.22782(19) 0.60785(11) 0.78714(12) 0.0285(5) Uani d . . . 1.0 . .
F F53 0.15861(12) 0.60388(7) 0.83245(8) 0.0439(4) Uani d . . . 1.0 . .
C C54 0.24625(19) 0.66186(11) 0.75787(13) 0.0296(5) Uani d . . . 1.0 . .
F F54 0.19626(12) 0.71158(6) 0.77458(8) 0.0402(4) Uani d . . . 1.0 . .
C C55 0.31520(19) 0.66482(10) 0.71035(13) 0.0298(5) Uani d . . . 1.0 . .
F F55 0.33350(13) 0.71779(6) 0.68048(9) 0.0443(4) Uani d . . . 1.0 . .
C C56 0.36403(18) 0.61340(10) 0.69402(12) 0.0249(5) Uani d . . . 1.0 . .
F F56 0.43055(11) 0.61962(6) 0.64607(8) 0.0360(3) Uani d . . . 1.0 . .
C C61 0.54252(18) 0.51691(9) 0.71430(12) 0.0226(5) Uani d . . . 1.0 . .
C C62 0.60353(18) 0.52602(10) 0.66161(12) 0.0230(5) Uani d . . . 1.0 . .
F F62 0.55969(10) 0.52739(6) 0.59131(6) 0.0272(3) Uani d . . . 1.0 . .
C C63 0.71035(18) 0.53454(10) 0.67590(12) 0.0248(5) Uani d . . . 1.0 . .
F F63 0.76492(10) 0.54205(6) 0.62186(7) 0.0317(3) Uani d . . . 1.0 . .
C C64 0.76150(18) 0.53631(10) 0.74536(13) 0.0257(5) Uani d . . . 1.0 . .
F F64 0.86569(10) 0.54439(6) 0.75991(7) 0.0308(3) Uani d . . . 1.0 . .
C C65 0.70481(19) 0.53069(10) 0.80003(12) 0.0260(5) Uani d . . . 1.0 . .
F F65 0.75345(11) 0.53473(7) 0.86894(7) 0.0356(3) Uani d . . . 1.0 . .
C C66 0.59848(18) 0.52111(10) 0.78353(12) 0.0232(5) Uani d . . . 1.0 . .
F F66 0.54774(10) 0.51730(6) 0.84050(7) 0.0309(3) Uani d . . . 1.0 . .
C C71 0.5830(4) 0.3668(2) 1.0535(2) 0.0481(13) Uani d U P D 0.748(6) A 1
H H71A 0.5302 0.3418 1.0242 0.072 Uiso calc U P R 0.748(6) A 1
H H71B 0.5485 0.3959 1.0802 0.072 Uiso calc U P R 0.748(6) A 1
H H71C 0.6296 0.3415 1.0872 0.072 Uiso calc U P R 0.748(6) A 1
C C72 0.6438(4) 0.3983(2) 1.0071(3) 0.0484(13) Uani d U P D 0.748(6) A 1
H H72A 0.695 0.4246 1.0371 0.058 Uiso calc U P R 0.748(6) A 1
H H72B 0.5962 0.4242 0.9738 0.058 Uiso calc U P R 0.748(6) A 1
C C73 0.7029(3) 0.35663(19) 0.9628(2) 0.0413(11) Uani d U P D 0.748(6) A 1
H H73A 0.7536 0.3321 0.9955 0.05 Uiso calc U P R 0.748(6) A 1
H H73B 0.6528 0.3293 0.9336 0.05 Uiso calc U P R 0.748(6) A 1
C C74 0.7590(3) 0.3923(2) 0.9149(2) 0.0562(13) Uani d U P D 0.748(6) A 1
H H74A 0.8092 0.4192 0.9448 0.067 Uiso calc U P R 0.748(6) A 1
H H74B 0.7078 0.4176 0.8836 0.067 Uiso calc U P R 0.748(6) A 1
C C75 0.8166(5) 0.3553(2) 0.8691(3) 0.0711(16) Uani d U P D 0.748(6) A 1
H H75A 0.8585 0.3252 0.8987 0.107 Uiso calc U P R 0.748(6) A 1
H H75B 0.8625 0.3811 0.8465 0.107 Uiso calc U P R 0.748(6) A 1
H H75C 0.7665 0.3354 0.8319 0.107 Uiso calc U P R 0.748(6) A 1
C C71A 0.6226(11) 0.3762(6) 1.0268(7) 0.035(3) Uani d U P D 0.252(6) A 2
H H71D 0.5569 0.3604 1.0003 0.053 Uiso calc U P R 0.252(6) A 2
H H71E 0.6089 0.4131 1.0514 0.053 Uiso calc U P R 0.252(6) A 2
H H71F 0.6544 0.3467 1.0622 0.053 Uiso calc U P R 0.252(6) A 2
C C72A 0.6974(16) 0.3895(8) 0.9744(10) 0.090(6) Uani d U P D 0.252(6) A 2
H H72C 0.6662 0.4226 0.9432 0.108 Uiso calc U P R 0.252(6) A 2
H H72D 0.7626 0.4052 1.0032 0.108 Uiso calc U P R 0.252(6) A 2
C C73A 0.7296(9) 0.3413(5) 0.9251(6) 0.033(3) Uani d U P D 0.252(6) A 2
H H73C 0.7882 0.3178 0.9517 0.039 Uiso calc U P R 0.252(6) A 2
H H73D 0.6702 0.3137 0.9103 0.039 Uiso calc U P R 0.252(6) A 2
C C74A 0.762(2) 0.3679(16) 0.8590(11) 0.187(15) Uani d U P D 0.252(6) A 2
H H74C 0.7129 0.3989 0.8364 0.225 Uiso calc U P R 0.252(6) A 2
H H74D 0.7718 0.3371 0.8232 0.225 Uiso calc U P R 0.252(6) A 2
C C75A 0.8668(13) 0.3948(9) 0.8959(9) 0.083(5) Uani d U P D 0.252(6) A 2
H H75D 0.9008 0.4148 0.86 0.124 Uiso calc U P R 0.252(6) A 2
H H75E 0.854 0.4239 0.932 0.124 Uiso calc U P R 0.252(6) A 2
H H75F 0.9121 0.3629 0.919 0.124 Uiso calc U P R 0.252(6) 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
P1 C1 . 1.837(2) ?
P1 C31 . 1.839(2) ?
P1 C11 . 1.843(2) ?
P1 C6 . 1.847(2) ?
B1 O1 . 1.513(3) ?
B1 C3 . 1.631(3) ?
B1 C51 . 1.659(3) ?
B1 C61 . 1.666(3) ?
C1 C2 . 1.554(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
O1 C4 . 1.317(3) ?
C2 C5 . 1.523(3) ?
C2 C10 . 1.542(3) ?
C2 C3 . 1.544(3) ?
O2 C4 . 1.373(3) ?
O2 C9 . 1.436(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
O3 C7 . 1.197(3) ?
C4 C5 . 1.339(3) ?
O4 C7 . 1.338(3) ?
O4 C8 . 1.449(3) ?
C5 C6 . 1.516(3) ?
C6 C7 . 1.533(3) ?
C6 H6 . 1.0 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.406(3) ?
C11 C16 . 1.429(3) ?
C12 C13 . 1.400(3) ?
C12 C17 . 1.528(3) ?
C13 C14 . 1.386(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.388(3) ?
C14 C20 . 1.515(3) ?
C15 C16 . 1.387(3) ?
C15 H15 . 0.95 ?
C16 C23 . 1.532(3) ?
C17 C19 . 1.531(3) ?
C17 C18 . 1.534(3) ?
C17 H17 . 1.0 ?
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 C22 . 1.516(4) ?
C20 C21 . 1.521(4) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.537(3) ?
C23 C25 . 1.538(3) ?
C23 H23 . 1.0 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C31 C32 . 1.418(3) ?
C31 C36 . 1.425(3) ?
C32 C33 . 1.390(3) ?
C32 C37 . 1.533(3) ?
C33 C34 . 1.392(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.393(3) ?
C34 C40 . 1.515(3) ?
C35 C36 . 1.391(3) ?
C35 H35 . 0.95 ?
C36 C43 . 1.528(3) ?
C37 C39 . 1.529(3) ?
C37 C38 . 1.533(3) ?
C37 H37 . 1.0 ?
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 C41 . 1.526(3) ?
C40 C42 . 1.536(4) ?
C40 H40 . 1.0 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C45 . 1.534(3) ?
C43 C44 . 1.537(3) ?
C43 H43 . 1.0 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C51 C56 . 1.386(3) ?
C51 C52 . 1.398(3) ?
C52 F52 . 1.347(3) ?
C52 C53 . 1.387(3) ?
C53 F53 . 1.350(3) ?
C53 C54 . 1.368(4) ?
C54 F54 . 1.353(3) ?
C54 C55 . 1.378(4) ?
C55 F55 . 1.352(3) ?
C55 C56 . 1.375(3) ?
C56 F56 . 1.366(3) ?
C61 C66 . 1.389(3) ?
C61 C62 . 1.393(3) ?
C62 F62 . 1.355(3) ?
C62 C63 . 1.382(3) ?
C63 F63 . 1.353(3) ?
C63 C64 . 1.368(3) ?
C64 F64 . 1.347(3) ?
C64 C65 . 1.377(3) ?
C65 F65 . 1.351(3) ?
C65 C66 . 1.381(3) ?
C66 F66 . 1.362(3) ?
C71 C72 . 1.461(6) ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 C73 . 1.546(6) ?
C72 H72A . 0.99 ?
C72 H72B . 0.99 ?
C73 C74 . 1.490(5) ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74 C75 . 1.491(6) ?
C74 H74A . 0.99 ?
C74 H74B . 0.99 ?
C75 H75A . 0.98 ?
C75 H75B . 0.98 ?
C75 H75C . 0.98 ?
C71A C72A . 1.534(13) ?
C71A H71D . 0.98 ?
C71A H71E . 0.98 ?
C71A H71F . 0.98 ?
C72A C73A . 1.532(13) ?
C72A H72C . 0.99 ?
C72A H72D . 0.99 ?
C73A C74A . 1.512(15) ?
C73A H73C . 0.99 ?
C73A H73D . 0.99 ?
C74A C75A . 1.538(15) ?
C74A H74C . 0.99 ?
C74A H74D . 0.99 ?
C75A H75D . 0.98 ?
C75A H75E . 0.98 ?
C75A H75F . 0.98 ?

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
C1 P1 C31 . . 119.61(10) ?
C1 P1 C11 . . 112.82(10) ?
C31 P1 C11 . . 108.52(10) ?
C1 P1 C6 . . 92.45(10) ?
C31 P1 C6 . . 107.67(10) ?
C11 P1 C6 . . 115.10(10) ?
O1 B1 C3 . . 109.36(18) ?
O1 B1 C51 . . 109.07(18) ?
C3 B1 C51 . . 114.53(18) ?
O1 B1 C61 . . 102.90(17) ?
C3 B1 C61 . . 113.12(18) ?
C51 B1 C61 . . 107.18(18) ?
C2 C1 P1 . . 105.06(14) ?
C2 C1 H1A . . 110.7 ?
P1 C1 H1A . . 110.7 ?
C2 C1 H1B . . 110.7 ?
P1 C1 H1B . . 110.7 ?
H1A C1 H1B . . 108.8 ?
C4 O1 B1 . . 120.16(16) ?
C5 C2 C10 . . 115.41(17) ?
C5 C2 C3 . . 107.63(17) ?
C10 C2 C3 . . 109.99(18) ?
C5 C2 C1 . . 104.30(17) ?
C10 C2 C1 . . 108.60(17) ?
C3 C2 C1 . . 110.77(17) ?
C4 O2 C9 . . 115.24(17) ?
C2 C3 B1 . . 112.89(17) ?
C2 C3 H3A . . 109.0 ?
B1 C3 H3A . . 109.0 ?
C2 C3 H3B . . 109.0 ?
B1 C3 H3B . . 109.0 ?
H3A C3 H3B . . 107.8 ?
O1 C4 C5 . . 127.82(19) ?
O1 C4 O2 . . 114.18(17) ?
C5 C4 O2 . . 117.99(19) ?
C7 O4 C8 . . 115.28(18) ?
C4 C5 C6 . . 118.52(19) ?
C4 C5 C2 . . 121.05(19) ?
C6 C5 C2 . . 117.93(18) ?
C5 C6 C7 . . 111.27(18) ?
C5 C6 P1 . . 102.98(14) ?
C7 C6 P1 . . 107.38(14) ?
C5 C6 H6 . . 111.6 ?
C7 C6 H6 . . 111.6 ?
P1 C6 H6 . . 111.6 ?
O3 C7 O4 . . 124.1(2) ?
O3 C7 C6 . . 124.9(2) ?
O4 C7 C6 . . 111.01(18) ?
O4 C8 H8A . . 109.5 ?
O4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O2 C9 H9A . . 109.5 ?
O2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C2 C10 H10A . . 109.5 ?
C2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C16 . . 119.9(2) ?
C12 C11 P1 . . 115.05(16) ?
C16 C11 P1 . . 124.72(16) ?
C13 C12 C11 . . 118.8(2) ?
C13 C12 C17 . . 116.20(19) ?
C11 C12 C17 . . 125.02(19) ?
C14 C13 C12 . . 122.3(2) ?
C14 C13 H13 . . 118.9 ?
C12 C13 H13 . . 118.9 ?
C13 C14 C15 . . 117.3(2) ?
C13 C14 C20 . . 121.8(2) ?
C15 C14 C20 . . 120.9(2) ?
C16 C15 C14 . . 123.7(2) ?
C16 C15 H15 . . 118.2 ?
C14 C15 H15 . . 118.2 ?
C15 C16 C11 . . 117.4(2) ?
C15 C16 C23 . . 115.79(19) ?
C11 C16 C23 . . 126.72(19) ?
C12 C17 C19 . . 110.84(18) ?
C12 C17 C18 . . 112.06(19) ?
C19 C17 C18 . . 111.06(19) ?
C12 C17 H17 . . 107.6 ?
C19 C17 H17 . . 107.6 ?
C18 C17 H17 . . 107.6 ?
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 ?
C14 C20 C22 . . 111.8(2) ?
C14 C20 C21 . . 110.3(2) ?
C22 C20 C21 . . 111.1(2) ?
C14 C20 H20 . . 107.8 ?
C22 C20 H20 . . 107.8 ?
C21 C20 H20 . . 107.8 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C16 C23 C24 . . 112.45(18) ?
C16 C23 C25 . . 110.83(18) ?
C24 C23 C25 . . 109.27(18) ?
C16 C23 H23 . . 108.1 ?
C24 C23 H23 . . 108.1 ?
C25 C23 H23 . . 108.1 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C32 C31 C36 . . 119.59(19) ?
C32 C31 P1 . . 116.69(15) ?
C36 C31 P1 . . 123.70(16) ?
C33 C32 C31 . . 118.94(19) ?
C33 C32 C37 . . 115.69(19) ?
C31 C32 C37 . . 125.31(19) ?
C32 C33 C34 . . 122.8(2) ?
C32 C33 H33 . . 118.6 ?
C34 C33 H33 . . 118.6 ?
C33 C34 C35 . . 117.1(2) ?
C33 C34 C40 . . 123.3(2) ?
C35 C34 C40 . . 119.6(2) ?
C36 C35 C34 . . 123.4(2) ?
C36 C35 H35 . . 118.3 ?
C34 C35 H35 . . 118.3 ?
C35 C36 C31 . . 118.11(19) ?
C35 C36 C43 . . 116.03(19) ?
C31 C36 C43 . . 125.86(19) ?
C39 C37 C32 . . 113.52(18) ?
C39 C37 C38 . . 109.34(18) ?
C32 C37 C38 . . 109.96(18) ?
C39 C37 H37 . . 107.9 ?
C32 C37 H37 . . 107.9 ?
C38 C37 H37 . . 107.9 ?
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 ?
C34 C40 C41 . . 113.7(2) ?
C34 C40 C42 . . 109.3(2) ?
C41 C40 C42 . . 111.1(2) ?
C34 C40 H40 . . 107.5 ?
C41 C40 H40 . . 107.5 ?
C42 C40 H40 . . 107.5 ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C36 C43 C45 . . 110.77(18) ?
C36 C43 C44 . . 112.78(18) ?
C45 C43 C44 . . 109.97(19) ?
C36 C43 H43 . . 107.7 ?
C45 C43 H43 . . 107.7 ?
C44 C43 H43 . . 107.7 ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C43 C45 H45A . . 109.5 ?
C43 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C43 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C56 C51 C52 . . 112.9(2) ?
C56 C51 B1 . . 121.08(19) ?
C52 C51 B1 . . 126.0(2) ?
F52 C52 C53 . . 115.5(2) ?
F52 C52 C51 . . 120.8(2) ?
C53 C52 C51 . . 123.7(2) ?
F53 C53 C54 . . 119.9(2) ?
F53 C53 C52 . . 120.2(2) ?
C54 C53 C52 . . 119.9(2) ?
F54 C54 C53 . . 120.4(2) ?
F54 C54 C55 . . 120.5(2) ?
C53 C54 C55 . . 119.1(2) ?
F55 C55 C56 . . 121.2(2) ?
F55 C55 C54 . . 119.8(2) ?
C56 C55 C54 . . 119.0(2) ?
F56 C56 C55 . . 115.8(2) ?
F56 C56 C51 . . 118.9(2) ?
C55 C56 C51 . . 125.3(2) ?
C66 C61 C62 . . 113.3(2) ?
C66 C61 B1 . . 120.65(19) ?
C62 C61 B1 . . 125.9(2) ?
F62 C62 C63 . . 115.30(19) ?
F62 C62 C61 . . 120.8(2) ?
C63 C62 C61 . . 123.9(2) ?
F63 C63 C64 . . 119.5(2) ?
F63 C63 C62 . . 120.7(2) ?
C64 C63 C62 . . 119.8(2) ?
F64 C64 C63 . . 120.3(2) ?
F64 C64 C65 . . 120.6(2) ?
C63 C64 C65 . . 119.1(2) ?
F65 C65 C64 . . 119.9(2) ?
F65 C65 C66 . . 120.8(2) ?
C64 C65 C66 . . 119.3(2) ?
F66 C66 C65 . . 115.72(19) ?
F66 C66 C61 . . 119.8(2) ?
C65 C66 C61 . . 124.4(2) ?
C72 C71 H71A . . 109.5 ?
C72 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C72 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C71 C72 C73 . . 114.0(4) ?
C71 C72 H72A . . 108.7 ?
C73 C72 H72A . . 108.7 ?
C71 C72 H72B . . 108.7 ?
C73 C72 H72B . . 108.7 ?
H72A C72 H72B . . 107.6 ?
C74 C73 C72 . . 110.5(4) ?
C74 C73 H73A . . 109.6 ?
C72 C73 H73A . . 109.6 ?
C74 C73 H73B . . 109.6 ?
C72 C73 H73B . . 109.6 ?
H73A C73 H73B . . 108.1 ?
C73 C74 C75 . . 113.9(4) ?
C73 C74 H74A . . 108.8 ?
C75 C74 H74A . . 108.8 ?
C73 C74 H74B . . 108.8 ?
C75 C74 H74B . . 108.8 ?
H74A C74 H74B . . 107.7 ?
C74 C75 H75A . . 109.5 ?
C74 C75 H75B . . 109.5 ?
H75A C75 H75B . . 109.5 ?
C74 C75 H75C . . 109.5 ?
H75A C75 H75C . . 109.5 ?
H75B C75 H75C . . 109.5 ?
C72A C71A H71D . . 109.5 ?
C72A C71A H71E . . 109.5 ?
H71D C71A H71E . . 109.5 ?
C72A C71A H71F . . 109.5 ?
H71D C71A H71F . . 109.5 ?
H71E C71A H71F . . 109.5 ?
C73A C72A C71A . . 122.0(14) ?
C73A C72A H72C . . 106.8 ?
C71A C72A H72C . . 106.8 ?
C73A C72A H72D . . 106.8 ?
C71A C72A H72D . . 106.8 ?
H72C C72A H72D . . 106.7 ?
C74A C73A C72A . . 111.9(16) ?
C74A C73A H73C . . 109.2 ?
C72A C73A H73C . . 109.2 ?
C74A C73A H73D . . 109.2 ?
C72A C73A H73D . . 109.2 ?
H73C C73A H73D . . 107.9 ?
C73A C74A C75A . . 97.6(14) ?
C73A C74A H74C . . 112.2 ?
C75A C74A H74C . . 112.2 ?
C73A C74A H74D . . 112.2 ?
C75A C74A H74D . . 112.2 ?
H74C C74A H74D . . 109.8 ?
C74A C75A H75D . . 109.5 ?
C74A C75A H75E . . 109.5 ?
H75D C75A H75E . . 109.5 ?
C74A C75A H75F . . 109.5 ?
H75D C75A H75F . . 109.5 ?
H75E C75A H75F . . 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
C31 P1 C1 C2 . . . . -151.74(13) ?
C11 P1 C1 C2 . . . . 78.80(16) ?
C6 P1 C1 C2 . . . . -39.79(15) ?
C3 B1 O1 C4 . . . . -14.1(3) ?
C51 B1 O1 C4 . . . . 111.9(2) ?
C61 B1 O1 C4 . . . . -134.55(18) ?
P1 C1 C2 C5 . . . . 37.53(18) ?
P1 C1 C2 C10 . . . . -86.04(17) ?
P1 C1 C2 C3 . . . . 153.06(15) ?
C5 C2 C3 B1 . . . . -50.0(2) ?
C10 C2 C3 B1 . . . . 76.5(2) ?
C1 C2 C3 B1 . . . . -163.47(18) ?
O1 B1 C3 C2 . . . . 45.5(2) ?
C51 B1 C3 C2 . . . . -77.2(2) ?
C61 B1 C3 C2 . . . . 159.58(18) ?
B1 O1 C4 C5 . . . . -12.6(3) ?
B1 O1 C4 O2 . . . . 168.01(17) ?
C9 O2 C4 O1 . . . . -34.3(3) ?
C9 O2 C4 C5 . . . . 146.2(2) ?
O1 C4 C5 C6 . . . . 168.3(2) ?
O2 C4 C5 C6 . . . . -12.3(3) ?
O1 C4 C5 C2 . . . . 6.5(3) ?
O2 C4 C5 C2 . . . . -174.06(18) ?
C10 C2 C5 C4 . . . . -97.2(2) ?
C3 C2 C5 C4 . . . . 26.1(3) ?
C1 C2 C5 C4 . . . . 143.8(2) ?
C10 C2 C5 C6 . . . . 101.0(2) ?
C3 C2 C5 C6 . . . . -135.76(19) ?
C1 C2 C5 C6 . . . . -18.0(2) ?
C4 C5 C6 C7 . . . . -57.5(3) ?
C2 C5 C6 C7 . . . . 104.8(2) ?
C4 C5 C6 P1 . . . . -172.23(17) ?
C2 C5 C6 P1 . . . . -9.9(2) ?
C1 P1 C6 C5 . . . . 28.13(15) ?
C31 P1 C6 C5 . . . . 150.32(14) ?
C11 P1 C6 C5 . . . . -88.53(15) ?
C1 P1 C6 C7 . . . . -89.40(15) ?
C31 P1 C6 C7 . . . . 32.79(17) ?
C11 P1 C6 C7 . . . . 153.94(14) ?
C8 O4 C7 O3 . . . . -3.2(3) ?
C8 O4 C7 C6 . . . . 176.8(2) ?
C5 C6 C7 O3 . . . . -38.9(3) ?
P1 C6 C7 O3 . . . . 73.1(2) ?
C5 C6 C7 O4 . . . . 141.06(18) ?
P1 C6 C7 O4 . . . . -106.96(17) ?
C1 P1 C11 C12 . . . . 83.59(18) ?
C31 P1 C11 C12 . . . . -51.34(18) ?
C6 P1 C11 C12 . . . . -172.03(16) ?
C1 P1 C11 C16 . . . . -103.04(19) ?
C31 P1 C11 C16 . . . . 122.03(19) ?
C6 P1 C11 C16 . . . . 1.3(2) ?
C16 C11 C12 C13 . . . . -5.9(3) ?
P1 C11 C12 C13 . . . . 167.82(17) ?
C16 C11 C12 C17 . . . . 173.4(2) ?
P1 C11 C12 C17 . . . . -12.9(3) ?
C11 C12 C13 C14 . . . . -1.3(3) ?
C17 C12 C13 C14 . . . . 179.3(2) ?
C12 C13 C14 C15 . . . . 6.2(3) ?
C12 C13 C14 C20 . . . . -172.4(2) ?
C13 C14 C15 C16 . . . . -3.9(3) ?
C20 C14 C15 C16 . . . . 174.7(2) ?
C14 C15 C16 C11 . . . . -3.1(3) ?
C14 C15 C16 C23 . . . . 174.4(2) ?
C12 C11 C16 C15 . . . . 8.0(3) ?
P1 C11 C16 C15 . . . . -165.09(17) ?
C12 C11 C16 C23 . . . . -169.2(2) ?
P1 C11 C16 C23 . . . . 17.7(3) ?
C13 C12 C17 C19 . . . . 63.4(3) ?
C11 C12 C17 C19 . . . . -115.9(2) ?
C13 C12 C17 C18 . . . . -61.2(3) ?
C11 C12 C17 C18 . . . . 119.4(2) ?
C13 C14 C20 C22 . . . . -117.1(3) ?
C15 C14 C20 C22 . . . . 64.4(3) ?
C13 C14 C20 C21 . . . . 118.8(3) ?
C15 C14 C20 C21 . . . . -59.7(3) ?
C15 C16 C23 C24 . . . . 70.7(2) ?
C11 C16 C23 C24 . . . . -112.1(2) ?
C15 C16 C23 C25 . . . . -51.9(3) ?
C11 C16 C23 C25 . . . . 125.3(2) ?
C1 P1 C31 C32 . . . . 170.11(15) ?
C11 P1 C31 C32 . . . . -58.53(18) ?
C6 P1 C31 C32 . . . . 66.66(18) ?
C1 P1 C31 C36 . . . . -8.2(2) ?
C11 P1 C31 C36 . . . . 123.11(18) ?
C6 P1 C31 C36 . . . . -111.70(18) ?
C36 C31 C32 C33 . . . . 1.6(3) ?
P1 C31 C32 C33 . . . . -176.83(16) ?
C36 C31 C32 C37 . . . . -175.46(19) ?
P1 C31 C32 C37 . . . . 6.1(3) ?
C31 C32 C33 C34 . . . . 0.3(3) ?
C37 C32 C33 C34 . . . . 177.6(2) ?
C32 C33 C34 C35 . . . . -1.4(3) ?
C32 C33 C34 C40 . . . . 177.2(2) ?
C33 C34 C35 C36 . . . . 0.5(3) ?
C40 C34 C35 C36 . . . . -178.1(2) ?
C34 C35 C36 C31 . . . . 1.3(3) ?
C34 C35 C36 C43 . . . . -178.1(2) ?
C32 C31 C36 C35 . . . . -2.4(3) ?
P1 C31 C36 C35 . . . . 175.94(16) ?
C32 C31 C36 C43 . . . . 177.0(2) ?
P1 C31 C36 C43 . . . . -4.7(3) ?
C33 C32 C37 C39 . . . . 51.1(3) ?
C31 C32 C37 C39 . . . . -131.8(2) ?
C33 C32 C37 C38 . . . . -71.7(2) ?
C31 C32 C37 C38 . . . . 105.4(2) ?
C33 C34 C40 C41 . . . . 24.1(3) ?
C35 C34 C40 C41 . . . . -157.4(2) ?
C33 C34 C40 C42 . . . . -100.7(3) ?
C35 C34 C40 C42 . . . . 77.8(3) ?
C35 C36 C43 C45 . . . . -78.1(2) ?
C31 C36 C43 C45 . . . . 102.5(2) ?
C35 C36 C43 C44 . . . . 45.7(3) ?
C31 C36 C43 C44 . . . . -133.7(2) ?
O1 B1 C51 C56 . . . . 163.8(2) ?
C3 B1 C51 C56 . . . . -73.3(3) ?
C61 B1 C51 C56 . . . . 53.1(3) ?
O1 B1 C51 C52 . . . . -16.8(3) ?
C3 B1 C51 C52 . . . . 106.1(3) ?
C61 B1 C51 C52 . . . . -127.5(2) ?
C56 C51 C52 F52 . . . . 176.8(2) ?
B1 C51 C52 F52 . . . . -2.6(3) ?
C56 C51 C52 C53 . . . . -1.2(3) ?
B1 C51 C52 C53 . . . . 179.4(2) ?
F52 C52 C53 F53 . . . . 1.1(3) ?
C51 C52 C53 F53 . . . . 179.2(2) ?
F52 C52 C53 C54 . . . . -178.3(2) ?
C51 C52 C53 C54 . . . . -0.2(4) ?
F53 C53 C54 F54 . . . . 0.6(3) ?
C52 C53 C54 F54 . . . . -180.0(2) ?
F53 C53 C54 C55 . . . . -178.4(2) ?
C52 C53 C54 C55 . . . . 1.0(4) ?
F54 C54 C55 F55 . . . . 0.4(3) ?
C53 C54 C55 F55 . . . . 179.4(2) ?
F54 C54 C55 C56 . . . . -179.4(2) ?
C53 C54 C55 C56 . . . . -0.4(4) ?
F55 C55 C56 F56 . . . . -0.4(3) ?
C54 C55 C56 F56 . . . . 179.4(2) ?
F55 C55 C56 C51 . . . . 179.1(2) ?
C54 C55 C56 C51 . . . . -1.1(4) ?
C52 C51 C56 F56 . . . . -178.75(19) ?
B1 C51 C56 F56 . . . . 0.7(3) ?
C52 C51 C56 C55 . . . . 1.8(3) ?
B1 C51 C56 C55 . . . . -178.7(2) ?
O1 B1 C61 C66 . . . . -41.9(3) ?
C3 B1 C61 C66 . . . . -159.7(2) ?
C51 B1 C61 C66 . . . . 73.1(2) ?
O1 B1 C61 C62 . . . . 134.3(2) ?
C3 B1 C61 C62 . . . . 16.5(3) ?
C51 B1 C61 C62 . . . . -110.7(2) ?
C66 C61 C62 F62 . . . . -175.58(19) ?
B1 C61 C62 F62 . . . . 8.0(3) ?
C66 C61 C62 C63 . . . . 4.0(3) ?
B1 C61 C62 C63 . . . . -172.4(2) ?
F62 C62 C63 F63 . . . . -1.6(3) ?
C61 C62 C63 F63 . . . . 178.8(2) ?
F62 C62 C63 C64 . . . . 177.44(19) ?
C61 C62 C63 C64 . . . . -2.2(3) ?
F63 C63 C64 F64 . . . . -1.2(3) ?
C62 C63 C64 F64 . . . . 179.8(2) ?
F63 C63 C64 C65 . . . . 177.8(2) ?
C62 C63 C64 C65 . . . . -1.3(3) ?
F64 C64 C65 F65 . . . . 1.6(3) ?
C63 C64 C65 F65 . . . . -177.4(2) ?
F64 C64 C65 C66 . . . . -178.6(2) ?
C63 C64 C65 C66 . . . . 2.5(3) ?
F65 C65 C66 F66 . . . . 1.1(3) ?
C64 C65 C66 F66 . . . . -178.7(2) ?
F65 C65 C66 C61 . . . . 179.5(2) ?
C64 C65 C66 C61 . . . . -0.4(4) ?
C62 C61 C66 F66 . . . . 175.50(19) ?
B1 C61 C66 F66 . . . . -7.9(3) ?
C62 C61 C66 C65 . . . . -2.7(3) ?
B1 C61 C66 C65 . . . . 173.9(2) ?
C71 C72 C73 C74 . . . . 177.6(4) ?
C72 C73 C74 C75 . . . . -178.9(4) ?
C71A C72A C73A C74A . . . . 155.3(17) ?
C72A C73A C74A C75A . . . . 72.(2) ?

