# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_final_a
_database_code_depnum_ccdc_archive 'CCDC 1826281'
_audit_update_record             
;
2018-02-27 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H39 B F15 O2 P'
_chemical_formula_weight         1022.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.040(4)
_cell_length_b                   17.682(6)
_cell_length_c                   20.467(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.613(7)
_cell_angle_gamma                90
_cell_volume                     4653(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82389
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.015
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9152
_reflns_number_gt                5564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+6.2957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9152
_refine_ls_number_parameters     644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.40937(7) 0.68644(5) 0.60127(4) 0.0312(2) Uani 1 1 d . . . . .
H1 H 0.491(3) 0.719(2) 0.5696(18) 0.047 Uiso 1 1 d . U . . .
B1 B 0.8196(3) 0.8040(2) 0.50848(19) 0.0292(9) Uani 1 1 d . . . . .
O1 O 0.75661(17) 0.86637(13) 0.53384(11) 0.0303(5) Uani 1 1 d . . . . .
O2 O 0.60750(18) 0.80217(13) 0.52954(12) 0.0351(6) Uani 1 1 d . . . . .
F1 F 0.72485(17) 0.64986(11) 0.46384(10) 0.0433(5) Uani 1 1 d . . . . .
F2 F 0.59466(19) 0.62381(12) 0.35281(12) 0.0573(7) Uani 1 1 d . . . . .
F3 F 0.54842(18) 0.73412(13) 0.25978(10) 0.0517(6) Uani 1 1 d . . . . .
F4 F 0.64198(17) 0.87180(13) 0.28035(11) 0.0492(6) Uani 1 1 d . . . . .
F5 F 0.76810(16) 0.90156(11) 0.39382(10) 0.0414(5) Uani 1 1 d . . . . .
F6 F 0.77097(17) 0.78928(12) 0.64986(10) 0.0434(5) Uani 1 1 d . . . . .
F7 F 0.8323(2) 0.67793(14) 0.73263(11) 0.0598(7) Uani 1 1 d . . . . .
F8 F 0.9508(2) 0.56265(13) 0.69757(12) 0.0604(7) Uani 1 1 d . . . . .
F9 F 1.00666(17) 0.56281(12) 0.57509(11) 0.0482(6) Uani 1 1 d . . . . .
F10 F 0.94131(16) 0.67320(11) 0.48881(10) 0.0409(5) Uani 1 1 d . . . . .
F11 F 0.93685(16) 0.89517(12) 0.61342(10) 0.0417(5) Uani 1 1 d . . . . .
F12 F 1.11053(17) 0.97079(12) 0.61192(11) 0.0475(6) Uani 1 1 d . . . . .
F13 F 1.21268(17) 0.96031(14) 0.50605(12) 0.0569(7) Uani 1 1 d . . . . .
F14 F 1.12699(17) 0.87706(14) 0.39811(11) 0.0515(6) Uani 1 1 d . . . . .
F15 F 0.95174(16) 0.80143(12) 0.39761(10) 0.0390(5) Uani 1 1 d . . . . .
C1 C 0.6597(3) 0.8594(2) 0.54252(16) 0.0302(8) Uani 1 1 d . . . . .
C2 C 0.6203(3) 0.92758(19) 0.57367(16) 0.0309(8) Uani 1 1 d . . . . .
C3 C 0.6884(3) 0.9782(2) 0.60976(18) 0.0369(9) Uani 1 1 d . . . . .
H3A H 0.7613 0.9707 0.6132 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6518(3) 1.0395(2) 0.6409(2) 0.0460(10) Uani 1 1 d . . . . .
H4A H 0.6993 1.0735 0.6660 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5466(3) 1.0512(2) 0.6355(2) 0.0473(10) Uani 1 1 d . . . . .
H5A H 0.5213 1.0930 0.6572 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4777(3) 1.0024(2) 0.5985(2) 0.0468(10) Uani 1 1 d . . . . .
H6A H 0.4050 1.0113 0.5938 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5143(3) 0.9404(2) 0.5682(2) 0.0402(9) Uani 1 1 d . . . . .
H7A H 0.4665 0.9064 0.5434 0.048 Uiso 1 1 calc R U . . .
C8 C 0.7539(3) 0.77799(19) 0.43605(17) 0.0279(7) Uani 1 1 d . . . . .
C9 C 0.7073(3) 0.7082(2) 0.42068(17) 0.0316(8) Uani 1 1 d . . . . .
C10 C 0.6395(3) 0.6929(2) 0.36298(18) 0.0377(9) Uani 1 1 d . . . . .
C11 C 0.6159(3) 0.7479(2) 0.31599(18) 0.0379(9) Uani 1 1 d . . . . .
C12 C 0.6622(3) 0.8174(2) 0.32723(18) 0.0348(8) Uani 1 1 d . . . . .
C13 C 0.7283(3) 0.83081(19) 0.38581(17) 0.0310(8) Uani 1 1 d . . . . .
C14 C 0.8489(3) 0.73582(19) 0.56305(16) 0.0284(8) Uani 1 1 d . . . . .
C15 C 0.8260(3) 0.7338(2) 0.62687(18) 0.0334(8) Uani 1 1 d . . . . .
C16 C 0.8585(3) 0.6762(2) 0.67202(17) 0.0399(9) Uani 1 1 d . . . . .
C17 C 0.9177(3) 0.6185(2) 0.65441(19) 0.0409(9) Uani 1 1 d . . . . .
C18 C 0.9450(3) 0.6185(2) 0.59237(19) 0.0362(9) Uani 1 1 d . . . . .
C19 C 0.9108(3) 0.6761(2) 0.54907(17) 0.0316(8) Uani 1 1 d . . . . .
C20 C 0.9308(3) 0.84660(18) 0.50420(17) 0.0284(8) Uani 1 1 d . . . . .
C21 C 0.9787(3) 0.89003(19) 0.55718(17) 0.0318(8) Uani 1 1 d . . . . .
C22 C 1.0708(3) 0.9290(2) 0.55868(18) 0.0344(8) Uani 1 1 d . . . . .
C23 C 1.1219(3) 0.9242(2) 0.5056(2) 0.0389(9) Uani 1 1 d . . . . .
C24 C 1.0793(3) 0.8811(2) 0.45161(18) 0.0364(9) Uani 1 1 d . . . . .
C25 C 0.9868(3) 0.84338(19) 0.45256(17) 0.0315(8) Uani 1 1 d . . . . .
C26 C 0.4812(3) 0.6089(2) 0.64374(17) 0.0332(8) Uani 1 1 d . . . . .
C27 C 0.4730(3) 0.5853(2) 0.70854(17) 0.0333(8) Uani 1 1 d . . . . .
C28 C 0.5324(3) 0.5235(2) 0.73496(18) 0.0412(9) Uani 1 1 d . . . . .
H28A H 0.5280 0.5075 0.7787 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5975(3) 0.4846(2) 0.6998(2) 0.0476(10) Uani 1 1 d . . . . .
C30 C 0.6046(3) 0.5099(2) 0.6363(2) 0.0495(11) Uani 1 1 d . . . . .
H30A H 0.6498 0.4842 0.6118 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5481(3) 0.5712(2) 0.60732(19) 0.0421(9) Uani 1 1 d . . . . .
C32 C 0.4036(3) 0.6227(2) 0.75083(17) 0.0396(9) Uani 1 1 d . . . . .
H32A H 0.3667 0.6650 0.7264 0.059 Uiso 1 1 calc R U . . .
H32B H 0.3531 0.5859 0.7620 0.059 Uiso 1 1 calc R U . . .
H32C H 0.4459 0.6416 0.7916 0.059 Uiso 1 1 calc R U . . .
C33 C 0.6566(4) 0.4154(3) 0.7286(2) 0.0684(14) Uani 1 1 d . . . . .
H33A H 0.6984 0.3956 0.6968 0.103 Uiso 1 1 calc R U . . .
H33B H 0.7025 0.4291 0.7698 0.103 Uiso 1 1 calc R U . . .
H33C H 0.6073 0.3766 0.7378 0.103 Uiso 1 1 calc R U . . .
C34 C 0.5602(4) 0.5947(3) 0.5371(2) 0.0625(13) Uani 1 1 d . . . . .
H34A H 0.6075 0.5596 0.5200 0.094 Uiso 1 1 calc R U . . .
H34B H 0.5889 0.6460 0.5380 0.094 Uiso 1 1 calc R U . . .
H34C H 0.4922 0.5937 0.5084 0.094 Uiso 1 1 calc R U . . .
C35 C 0.3129(3) 0.6585(2) 0.53211(16) 0.0318(8) Uani 1 1 d . . . . .
C36 C 0.2571(3) 0.5898(2) 0.53004(17) 0.0332(8) Uani 1 1 d . . . . .
C37 C 0.1808(3) 0.5763(2) 0.47546(17) 0.0382(9) Uani 1 1 d . . . . .
H37A H 0.1437 0.5300 0.4731 0.046 Uiso 1 1 calc R U . . .
C38 C 0.1567(3) 0.6277(2) 0.42428(18) 0.0406(9) Uani 1 1 d . . . . .
C39 C 0.2131(3) 0.6944(2) 0.42675(18) 0.0426(10) Uani 1 1 d . . . . .
H39A H 0.1979 0.7296 0.3914 0.051 Uiso 1 1 calc R U . . .
C40 C 0.2915(3) 0.7112(2) 0.47989(18) 0.0379(9) Uani 1 1 d . . . . .
C41 C 0.2728(3) 0.5312(2) 0.58439(18) 0.0404(9) Uani 1 1 d . . . . .
H41A H 0.3286 0.5477 0.6197 0.061 Uiso 1 1 calc R U . . .
H41B H 0.2083 0.5251 0.6024 0.061 Uiso 1 1 calc R U . . .
H41C H 0.2918 0.4828 0.5664 0.061 Uiso 1 1 calc R U . . .
C42 C 0.0696(4) 0.6134(3) 0.3669(2) 0.0611(13) Uani 1 1 d . . . . .
H42A H 0.0648 0.6561 0.3359 0.092 Uiso 1 1 calc R U . . .
H42B H 0.0840 0.5669 0.3440 0.092 Uiso 1 1 calc R U . . .
H42C H 0.0038 0.6081 0.3836 0.092 Uiso 1 1 calc R U . . .
C43 C 0.3453(3) 0.7865(2) 0.4799(2) 0.0494(11) Uani 1 1 d . . . . .
H43A H 0.3983 0.7909 0.5198 0.074 Uiso 1 1 calc R U . . .
H43B H 0.3785 0.7905 0.4405 0.074 Uiso 1 1 calc R U . . .
H43C H 0.2942 0.8272 0.4795 0.074 Uiso 1 1 calc R U . . .
C44 C 0.3637(3) 0.75845(19) 0.65157(16) 0.0307(8) Uani 1 1 d . . . . .
C45 C 0.2571(3) 0.7725(2) 0.65370(17) 0.0323(8) Uani 1 1 d . . . . .
C46 C 0.2324(3) 0.8355(2) 0.68838(18) 0.0369(9) Uani 1 1 d . . . . .
H46A H 0.1613 0.8446 0.6909 0.044 Uiso 1 1 calc R U . . .
C47 C 0.3062(3) 0.8855(2) 0.71939(17) 0.0368(9) Uani 1 1 d . . . . .
C48 C 0.4097(3) 0.8704(2) 0.71713(17) 0.0365(9) Uani 1 1 d . . . . .
H48A H 0.4613 0.9048 0.7377 0.044 Uiso 1 1 calc R U . . .
C49 C 0.4406(3) 0.8069(2) 0.68572(16) 0.0319(8) Uani 1 1 d . . . . .
C50 C 0.1677(3) 0.7237(2) 0.6217(2) 0.0433(10) Uani 1 1 d . . . . .
H50A H 0.1946 0.6812 0.5988 0.065 Uiso 1 1 calc R U . . .
H50B H 0.1301 0.7042 0.6558 0.065 Uiso 1 1 calc R U . . .
H50C H 0.1203 0.7539 0.5897 0.065 Uiso 1 1 calc R U . . .
C51 C 0.2751(4) 0.9543(2) 0.7549(2) 0.0573(12) Uani 1 1 d . . . . .
H51A H 0.1992 0.9557 0.7513 0.086 Uiso 1 1 calc R U . . .
H51B H 0.3071 0.9520 0.8017 0.086 Uiso 1 1 calc R U . . .
H51C H 0.2988 1.0000 0.7347 0.086 Uiso 1 1 calc R U . . .
C52 C 0.5546(3) 0.7915(2) 0.69044(19) 0.0450(10) Uani 1 1 d . . . . .
H52A H 0.5645 0.7451 0.6660 0.067 Uiso 1 1 calc R U . . .
H52B H 0.5877 0.8339 0.6713 0.067 Uiso 1 1 calc R U . . .
H52C H 0.5861 0.7853 0.7371 0.067 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C35 1.799(4) . ?
P1 C44 1.800(4) . ?
P1 C26 1.801(4) . ?
P1 H1 1.45(4) . ?
B1 O1 1.517(4) . ?
B1 C14 1.645(5) . ?
B1 C8 1.649(5) . ?
B1 C20 1.649(5) . ?
O1 C1 1.311(4) . ?
O2 C1 1.223(4) . ?
F1 C9 1.353(4) . ?
F2 C10 1.356(4) . ?
F3 C11 1.349(4) . ?
F4 C12 1.353(4) . ?
F5 C13 1.354(4) . ?
F6 C15 1.345(4) . ?
F7 C16 1.341(4) . ?
F8 C17 1.347(4) . ?
F9 C18 1.355(4) . ?
F10 C19 1.359(4) . ?
F11 C21 1.357(4) . ?
F12 C22 1.347(4) . ?
F13 C23 1.343(4) . ?
F14 C24 1.349(4) . ?
F15 C25 1.361(4) . ?
C1 C2 1.495(5) . ?
C2 C3 1.384(5) . ?
C2 C7 1.386(5) . ?
C3 C4 1.383(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.377(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.384(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.388(5) . ?
C8 C13 1.388(5) . ?
C9 C10 1.378(5) . ?
C10 C11 1.366(5) . ?
C11 C12 1.371(5) . ?
C12 C13 1.376(5) . ?
C14 C19 1.387(5) . ?
C14 C15 1.388(5) . ?
C15 C16 1.393(5) . ?
C16 C17 1.363(6) . ?
C17 C18 1.375(5) . ?
C18 C19 1.375(5) . ?
C20 C25 1.383(5) . ?
C20 C21 1.389(5) . ?
C21 C22 1.381(5) . ?
C22 C23 1.369(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.381(5) . ?
C26 C31 1.406(5) . ?
C26 C27 1.411(5) . ?
C27 C28 1.395(5) . ?
C27 C32 1.505(5) . ?
C28 C29 1.384(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.393(6) . ?
C29 C33 1.512(6) . ?
C30 C31 1.386(6) . ?
C30 H30A 0.9500 . ?
C31 C34 1.529(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.411(5) . ?
C35 C36 1.414(5) . ?
C36 C37 1.386(5) . ?
C36 C41 1.508(5) . ?
C37 C38 1.382(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.387(5) . ?
C38 C42 1.512(5) . ?
C39 C40 1.395(5) . ?
C39 H39A 0.9500 . ?
C40 C43 1.505(5) . ?
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 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.413(5) . ?
C44 C45 1.420(5) . ?
C45 C46 1.387(5) . ?
C45 C50 1.510(5) . ?
C46 C47 1.381(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.384(5) . ?
C47 C51 1.508(5) . ?
C48 C49 1.388(5) . ?
C48 H48A 0.9500 . ?
C49 C52 1.498(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C35 P1 C44 112.92(17) . . ?
C35 P1 C26 114.17(16) . . ?
C44 P1 C26 117.26(16) . . ?
C35 P1 H1 103.0(14) . . ?
C44 P1 H1 108.2(14) . . ?
C26 P1 H1 99.0(15) . . ?
O1 B1 C14 112.2(3) . . ?
O1 B1 C8 106.3(3) . . ?
C14 B1 C8 115.6(3) . . ?
O1 B1 C20 102.6(3) . . ?
C14 B1 C20 105.3(3) . . ?
C8 B1 C20 114.1(3) . . ?
C1 O1 B1 124.5(3) . . ?
O2 C1 O1 124.3(3) . . ?
O2 C1 C2 122.8(3) . . ?
O1 C1 C2 112.9(3) . . ?
C3 C2 C7 118.7(3) . . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 120.4(3) . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.5(4) . . ?
C6 C7 H7A 119.8 . . ?
C2 C7 H7A 119.8 . . ?
C9 C8 C13 112.8(3) . . ?
C9 C8 B1 126.5(3) . . ?
C13 C8 B1 120.2(3) . . ?
F1 C9 C10 115.1(3) . . ?
F1 C9 C8 120.7(3) . . ?
C10 C9 C8 124.2(3) . . ?
F2 C10 C11 119.5(3) . . ?
F2 C10 C9 120.5(3) . . ?
C11 C10 C9 120.0(3) . . ?
F3 C11 C10 120.7(3) . . ?
F3 C11 C12 120.7(3) . . ?
C10 C11 C12 118.6(3) . . ?
F4 C12 C11 119.4(3) . . ?
F4 C12 C13 121.0(3) . . ?
C11 C12 C13 119.7(3) . . ?
F5 C13 C12 115.9(3) . . ?
F5 C13 C8 119.5(3) . . ?
C12 C13 C8 124.6(3) . . ?
C19 C14 C15 113.5(3) . . ?
C19 C14 B1 119.7(3) . . ?
C15 C14 B1 126.6(3) . . ?
F6 C15 C14 121.4(3) . . ?
F6 C15 C16 115.0(3) . . ?
C14 C15 C16 123.6(3) . . ?
F7 C16 C17 120.3(3) . . ?
F7 C16 C15 120.0(4) . . ?
C17 C16 C15 119.7(3) . . ?
F8 C17 C16 120.6(4) . . ?
F8 C17 C18 120.1(4) . . ?
C16 C17 C18 119.3(3) . . ?
F9 C18 C17 119.9(3) . . ?
F9 C18 C19 120.9(3) . . ?
C17 C18 C19 119.2(3) . . ?
F10 C19 C18 116.3(3) . . ?
F10 C19 C14 119.0(3) . . ?
C18 C19 C14 124.6(3) . . ?
C25 C20 C21 113.1(3) . . ?
C25 C20 B1 127.1(3) . . ?
C21 C20 B1 119.7(3) . . ?
F11 C21 C22 114.8(3) . . ?
F11 C21 C20 120.5(3) . . ?
C22 C21 C20 124.7(3) . . ?
F12 C22 C23 120.3(3) . . ?
F12 C22 C21 120.5(3) . . ?
C23 C22 C21 119.2(3) . . ?
F13 C23 C22 120.7(3) . . ?
F13 C23 C24 120.3(3) . . ?
C22 C23 C24 119.0(3) . . ?
F14 C24 C23 120.0(3) . . ?
F14 C24 C25 120.5(3) . . ?
C23 C24 C25 119.4(3) . . ?
F15 C25 C20 120.4(3) . . ?
F15 C25 C24 115.2(3) . . ?
C20 C25 C24 124.4(3) . . ?
C31 C26 C27 120.6(3) . . ?
C31 C26 P1 115.1(3) . . ?
C27 C26 P1 124.3(3) . . ?
C28 C27 C26 118.1(3) . . ?
C28 C27 C32 118.0(3) . . ?
C26 C27 C32 123.9(3) . . ?
C29 C28 C27 122.5(4) . . ?
C29 C28 H28A 118.8 . . ?
C27 C28 H28A 118.8 . . ?
C28 C29 C30 117.9(4) . . ?
C28 C29 C33 121.1(4) . . ?
C30 C29 C33 121.0(4) . . ?
C31 C30 C29 122.5(4) . . ?
C31 C30 H30A 118.8 . . ?
C29 C30 H30A 118.8 . . ?
C30 C31 C26 118.5(3) . . ?
C30 C31 C34 118.9(4) . . ?
C26 C31 C34 122.6(4) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 120.7(3) . . ?
C40 C35 P1 116.0(3) . . ?
C36 C35 P1 123.3(3) . . ?
C37 C36 C35 117.9(3) . . ?
C37 C36 C41 117.9(3) . . ?
C35 C36 C41 124.2(3) . . ?
C38 C37 C36 122.7(3) . . ?
C38 C37 H37A 118.6 . . ?
C36 C37 H37A 118.6 . . ?
C37 C38 C39 118.6(3) . . ?
C37 C38 C42 121.7(4) . . ?
C39 C38 C42 119.6(4) . . ?
C38 C39 C40 121.7(3) . . ?
C38 C39 H39A 119.2 . . ?
C40 C39 H39A 119.2 . . ?
C39 C40 C35 118.4(3) . . ?
C39 C40 C43 118.0(3) . . ?
C35 C40 C43 123.5(3) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 119.8(3) . . ?
C49 C44 P1 115.9(3) . . ?
C45 C44 P1 124.1(3) . . ?
C46 C45 C44 118.0(3) . . ?
C46 C45 C50 116.9(3) . . ?
C44 C45 C50 125.1(3) . . ?
C47 C46 C45 123.0(4) . . ?
C47 C46 H46A 118.5 . . ?
C45 C46 H46A 118.5 . . ?
C48 C47 C46 118.1(3) . . ?
C48 C47 C51 120.9(3) . . ?
C46 C47 C51 121.0(4) . . ?
C47 C48 C49 122.1(3) . . ?
C47 C48 H48A 119.0 . . ?
C49 C48 H48A 119.0 . . ?
C48 C49 C44 118.9(3) . . ?
C48 C49 C52 118.6(3) . . ?
C44 C49 C52 122.5(3) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_final_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1839053'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_audit_creation_date             2018-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.67(C25 H4 B Br F15 O2), 0.67(C27 H34 P)'
_chemical_formula_sum            'C34.67 H25.33 B0.67 Br0.67 F10 O1.33 P0.67'
_chemical_formula_weight         734.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6688(9)
_cell_length_b                   18.7187(14)
_cell_length_c                   20.0531(14)
_cell_angle_alpha                90.811(3)
_cell_angle_beta                 91.169(3)
_cell_angle_gamma                97.947(3)
_cell_volume                     4708.1(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.777
_cell_measurement_theta_min      2.545
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0638 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.9127.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_av_unetI/netI     0.1590
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73972
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_min         1.016
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9203
_reflns_number_total             19197
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1323
_refine_ls_number_reflns         19197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C01G(H01G), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C026(H026),
 C02A(H02D), C02H(H02H), C02L(H02L), C02M(H02M), C02S(H02S), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C032(H032), C036(H036), C03H(H03J), C03K(H03K),
 C03L(H03), C03N(H0AA)
2.b Idealised Me refined as rotating group:
 C01C(H01A,H01B,H01C), C02I(H02A,H02B,H02C), C034(H03A,H03B,H03C), C037(H03D,
 H03E,H03F), C03E(H03G,H03H,H03I), C03I(H03Z,H,HA), C03M(H03L,H03M,H03N),
 C03O(H1AA,HB,HC), C03P(H2AA,HD,HE), C03Q(H3AA,HF,HG), C03R(H03O,H03P,H03Q),
 C03S(H4AA,HH,HI), C03T(H03R,H03S,H03T), C03U(H5AA,HJ,HK), C03V(H6AA,HL,HM),
 C03W(H7AA,HN,HO), C03Y(H03U,H03V,H03W), C03Z(H03X,H03Y,HP)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 1.21431(5) 0.95970(3) 0.66616(3) 0.05304(19) Uani 1 1 d . . . . .
Br02 Br -0.22863(5) 0.54552(3) 0.15113(3) 0.05226(19) Uani 1 1 d . . . . .
P003 P 1.21075(11) 0.81379(7) 1.01602(6) 0.0290(3) Uani 1 1 d . . . . .
P004 P -0.20864(11) 0.68399(7) 0.51862(7) 0.0332(3) Uani 1 1 d . . . . .
F005 F 0.5532(2) 0.59269(13) 0.86660(14) 0.0374(7) Uani 1 1 d . . . . .
F006 F 0.3098(2) 0.65737(13) 0.33234(14) 0.0379(7) Uani 1 1 d . . . . .
F007 F 0.4367(2) 0.90468(13) 0.37620(14) 0.0381(7) Uani 1 1 d . . . . .
F008 F 0.6842(2) 0.83932(14) 0.83058(14) 0.0395(7) Uani 1 1 d . . . . .
F009 F 0.1275(2) 0.63845(13) 0.42378(14) 0.0369(7) Uani 1 1 d . . . . .
F00A F 0.8667(2) 0.85663(13) 0.92320(13) 0.0345(7) Uani 1 1 d . . . . .
F00B F 0.2619(2) 0.89353(13) 0.28256(14) 0.0400(7) Uani 1 1 d . . . . .
F00C F 0.6168(2) 0.88857(15) 0.31846(14) 0.0426(8) Uani 1 1 d . . . . .
F00D F 0.6340(2) 0.65399(14) 0.99572(13) 0.0399(7) Uani 1 1 d . . . . .
F00E F 0.7186(2) 0.60225(13) 0.77173(13) 0.0394(7) Uani 1 1 d . . . . .
F00F F 0.4972(2) 0.85591(14) 0.77563(13) 0.0432(8) Uani 1 1 d . . . . .
F00G F 0.4943(2) 0.64309(14) 0.27558(13) 0.0434(8) Uani 1 1 d . . . . .
F00H F 0.3694(2) 0.61176(15) 0.81179(14) 0.0440(8) Uani 1 1 d . . . . .
F00I F 0.3700(2) 0.83927(15) 0.50238(14) 0.0445(8) Uani 1 1 d . . . . .
F00J F 0.8441(2) 0.62711(14) 0.99557(15) 0.0455(8) Uani 1 1 d . . . . .
F00K F 0.1422(2) 0.57696(14) 0.54052(14) 0.0460(8) Uani 1 1 d . . . . .
F00L F 0.8582(2) 0.91834(14) 1.04112(14) 0.0440(8) Uani 1 1 d . . . . .
F00M F 0.3360(2) 0.74208(16) 0.76603(14) 0.0483(8) Uani 1 1 d . . . . .
F00N F 0.6503(2) 0.75889(16) 0.26752(14) 0.0479(8) Uani 1 1 d . . . . .
F00O F 0.1379(2) 1.08169(15) 0.39952(16) 0.0572(9) Uani 1 1 d . . . . .
O00P O 0.8294(2) 0.74567(15) 0.83335(15) 0.0253(7) Uani 1 1 d . . . . .
F00Q F 0.7379(2) 0.85168(15) 1.13935(14) 0.0475(8) Uani 1 1 d . . . . .
F00R F 0.2716(2) 0.64258(16) 0.64025(14) 0.0504(8) Uani 1 1 d . . . . .
O00S O 0.1623(2) 0.74994(15) 0.33751(15) 0.0263(8) Uani 1 1 d . . . . .
F00T F 0.2176(3) 1.02826(14) 0.28680(15) 0.0526(9) Uani 1 1 d . . . . .
F00U F 0.1146(2) 0.99885(16) 0.50949(16) 0.0562(9) Uani 1 1 d . . . . .
F00V F 0.8421(2) 0.40981(14) 0.87954(17) 0.0551(9) Uani 1 1 d . . . . .
F00W F 0.7572(3) 0.46595(14) 0.76999(15) 0.0534(9) Uani 1 1 d . . . . .
F00X F 0.3841(3) 0.77500(17) 0.62026(14) 0.0547(9) Uani 1 1 d . . . . .
F00Y F 0.6290(2) 0.71745(16) 1.11567(14) 0.0494(8) Uani 1 1 d . . . . .
F00Z F 0.1598(2) 0.86563(15) 0.50727(15) 0.0481(8) Uani 1 1 d . . . . .
O010 O 0.9750(3) 0.72635(17) 0.89313(16) 0.0346(8) Uani 1 1 d . . . . .
O011 O 0.0191(3) 0.76802(16) 0.39670(16) 0.0337(8) Uani 1 1 d . . . . .
F012 F 0.8823(2) 0.49204(15) 0.99232(16) 0.0557(9) Uani 1 1 d . . . . .
C013 C 0.9336(4) 0.7533(2) 0.8459(2) 0.0254(11) Uani 1 1 d . . . . .
C014 C 1.2273(4) 0.9217(2) 0.9256(2) 0.0268(11) Uani 1 1 d . . . . .
C015 C 1.1354(4) 0.8475(2) 1.0817(2) 0.0257(11) Uani 1 1 d . . . . .
C016 C 0.5394(4) 0.8316(2) 0.3214(2) 0.0259(11) Uani 1 1 d . . . . .
C017 C -0.0071(4) 0.6975(2) 0.2970(2) 0.0245(11) Uani 1 1 d . . . . .
C018 C 0.9979(4) 0.8000(2) 0.7978(2) 0.0238(11) Uani 1 1 d . . . . .
C019 C -0.1380(4) 0.6078(2) 0.2094(2) 0.0315(12) Uani 1 1 d . . . . .
C01A C -0.1546(4) 0.5809(2) 0.6135(2) 0.0301(12) Uani 1 1 d . . . . .
C01B C -0.2329(4) 0.5785(2) 0.4230(2) 0.0269(12) Uani 1 1 d . . . . .
C01C C 1.1077(4) 0.9173(2) 0.9301(2) 0.0313(12) Uani 1 1 d . . . . .
H01A H 1.0752 0.8685 0.9216 0.047 Uiso 1 1 calc GR . . . .
H01B H 1.0820 0.9484 0.8977 0.047 Uiso 1 1 calc GR . . . .
H01C H 1.0899 0.9322 0.9740 0.047 Uiso 1 1 calc GR . . . .
C01D C 0.4436(4) 0.8382(2) 0.3507(2) 0.0283(12) Uani 1 1 d . . . . .
C01E C 1.2883(4) 0.8802(2) 0.9654(2) 0.0270(12) Uani 1 1 d . . . . .
C01F C 1.1587(4) 0.9164(3) 1.1122(2) 0.0311(12) Uani 1 1 d . . . . .
C01G C -0.2889(4) 0.5335(2) 0.3750(2) 0.0314(12) Uani 1 1 d . . . . .
H01G H -0.2512 0.5074 0.3463 0.038 Uiso 1 1 calc R . . . .
C01H C -0.3979(4) 0.5261(2) 0.3682(2) 0.0328(12) Uani 1 1 d . . . . .
C01I C -0.1333(4) 0.6491(2) 0.5852(2) 0.0277(12) Uani 1 1 d . . . . .
C01J C 0.4488(4) 0.6677(3) 0.8159(2) 0.0292(12) Uani 1 1 d . . . . .
C01K C -0.0421(4) 0.6969(2) 0.6064(2) 0.0262(12) Uani 1 1 d . . . . .
C01L C 0.7539(4) 0.7496(2) 0.9539(2) 0.0259(11) Uani 1 1 d . . . . .
C01M C 0.1986(4) 0.6417(2) 0.5317(3) 0.0318(12) Uani 1 1 d . . . . .
C01N C 1.3283(4) 0.7372(2) 1.1044(2) 0.0312(12) Uani 1 1 d . . . . .
C01O C 1.0478(4) 0.7981(2) 1.1020(2) 0.0287(12) Uani 1 1 d . . . . .
C01P C 0.1910(4) 0.6768(2) 0.4712(3) 0.0296(12) Uani 1 1 d . . . . .
C01Q C -0.1162(4) 0.7001(3) 0.2936(2) 0.0303(12) Uani 1 1 d . . . . .
H01Q H -0.1452 0.7326 0.3208 0.036 Uiso 1 1 calc R . . . .
C01R C 0.0356(4) 0.6503(2) 0.2544(2) 0.0285(12) Uani 1 1 d . . . . .
H01R H 0.1087 0.6491 0.2548 0.034 Uiso 1 1 calc R . . . .
C01S C -0.0868(4) 0.5626(3) 0.6637(2) 0.0352(13) Uani 1 1 d . . . . .
H01S H -0.1005 0.5171 0.6823 0.042 Uiso 1 1 calc R . . . .
C01T C -0.0305(4) 0.6054(3) 0.2114(2) 0.0342(13) Uani 1 1 d . . . . .
H01T H -0.0017 0.5733 0.1836 0.041 Uiso 1 1 calc R . . . .
C01U C 1.2868(4) 0.6860(3) 0.9926(2) 0.0311(12) Uani 1 1 d . . . . .
C01V C 0.5460(4) 0.6600(2) 0.8444(2) 0.0286(12) Uani 1 1 d . . . . .
C01W C 0.3830(4) 0.7171(2) 0.3291(2) 0.0271(12) Uani 1 1 d . . . . .
C01X C 0.6932(4) 0.7188(3) 1.0054(2) 0.0293(12) Uani 1 1 d . . . . .
C01Y C 0.0587(4) 0.7428(2) 0.3482(2) 0.0273(12) Uani 1 1 d . . . . .
C01Z C -0.4031(4) 0.6098(3) 0.4619(2) 0.0325(12) Uani 1 1 d . . . . .
C020 C 1.2811(4) 0.7409(2) 1.0411(2) 0.0282(12) Uani 1 1 d . . . . .
C021 C -0.2769(4) 0.7577(2) 0.5447(2) 0.0273(12) Uani 1 1 d . . . . .
C022 C 0.2441(4) 0.7448(2) 0.4581(2) 0.0263(11) Uani 1 1 d . . . . .
C023 C 1.3999(4) 0.8889(3) 0.9601(2) 0.0306(12) Uani 1 1 d . . . . .
C024 C 0.5559(4) 0.7661(3) 0.2958(2) 0.0315(12) Uani 1 1 d . . . . .
C025 C 0.6085(4) 0.7802(2) 0.8262(2) 0.0284(12) Uani 1 1 d . . . . .
C026 C 0.9872(4) 0.8181(3) 1.1545(2) 0.0335(13) Uani 1 1 d . . . . .
H026 H 0.9309 0.7853 1.1693 0.040 Uiso 1 1 calc R . . . .
C027 C 0.4320(4) 0.7344(3) 0.7928(2) 0.0312(12) Uani 1 1 d . . . . .
C028 C 0.8075(4) 0.8179(3) 0.9684(2) 0.0290(12) Uani 1 1 d . . . . .
C029 C 1.3883(4) 0.9763(2) 0.8725(2) 0.0320(12) Uani 1 1 d . . . . .
C02A C 1.1715(4) 0.8459(2) 0.7570(2) 0.0320(12) Uani 1 1 d . . . . .
H02D H 1.2446 0.8447 0.7561 0.038 Uiso 1 1 calc R . . . .
C02B C 1.1249(4) 0.8941(2) 0.7192(2) 0.0313(12) Uani 1 1 d . . . . .
C02C C 0.5124(4) 0.7906(3) 0.7983(2) 0.0318(13) Uani 1 1 d . . . . .
C02D C -0.2911(4) 0.6187(2) 0.4666(2) 0.0286(12) Uani 1 1 d . . . . .
C02E C 0.6325(4) 0.7142(2) 0.8493(2) 0.0244(11) Uani 1 1 d . . . . .
C02F C 0.6869(4) 0.7510(3) 1.0664(3) 0.0337(13) Uani 1 1 d . . . . .
C02G C 0.7430(4) 0.8184(3) 1.0793(3) 0.0350(13) Uani 1 1 d . . . . .
C02H C 0.9537(4) 0.8488(2) 0.7578(2) 0.0318(12) Uani 1 1 d . . . . .
H02H H 0.8804 0.8495 0.7574 0.038 Uiso 1 1 calc R . . . .
C02I C -0.1132(4) 0.5835(3) 0.4276(2) 0.0357(13) Uani 1 1 d . . . . .
H02A H -0.0926 0.5664 0.4702 0.054 Uiso 1 1 calc GR . . . .
H02B H -0.0819 0.6328 0.4229 0.054 Uiso 1 1 calc GR . . . .
H02C H -0.0890 0.5545 0.3928 0.054 Uiso 1 1 calc GR . . . .
C02J C 0.2632(4) 0.6752(3) 0.5815(3) 0.0364(13) Uani 1 1 d . . . . .
C02K C 0.3196(4) 0.7420(3) 0.5713(3) 0.0362(13) Uani 1 1 d . . . . .
C02L C -0.4533(4) 0.5637(3) 0.4126(2) 0.0326(12) Uani 1 1 d . . . . .
H02L H -0.5273 0.5577 0.4091 0.039 Uiso 1 1 calc R . . . .
C02M C 1.3835(4) 0.6794(3) 1.1174(3) 0.0364(13) Uani 1 1 d . . . . .
H02M H 1.4156 0.6768 1.1593 0.044 Uiso 1 1 calc R . . . .
C02N C 0.7802(4) 0.5072(3) 0.8254(3) 0.0340(13) Uani 1 1 d . . . . .
C02O C 0.8196(4) 0.5903(2) 0.9373(3) 0.0320(12) Uani 1 1 d . . . . .
C02P C -0.0002(4) 0.6093(3) 0.6870(2) 0.0354(13) Uani 1 1 d . . . . .
C02Q C -0.2874(4) 0.8091(3) 0.4954(2) 0.0322(12) Uani 1 1 d . . . . .
C02R C -0.3182(4) 0.7651(3) 0.6075(2) 0.0339(13) Uani 1 1 d . . . . .
C02S C -0.1819(4) 0.6556(2) 0.2507(2) 0.0324(12) Uani 1 1 d . . . . .
H02S H -0.2549 0.6574 0.2494 0.039 Uiso 1 1 calc R . . . .
C02T C 0.7604(4) 0.5779(2) 0.8282(3) 0.0316(12) Uani 1 1 d . . . . .
C02U C 1.3926(4) 0.6261(3) 1.0708(3) 0.0339(13) Uani 1 1 d . . . . .
C02V C 0.8022(4) 0.8522(3) 1.0300(3) 0.0310(12) Uani 1 1 d . . . . .
C02W C 0.2251(4) 0.9172(2) 0.3409(3) 0.0320(12) Uani 1 1 d . . . . .
C02X C 0.1630(4) 1.0141(3) 0.3977(3) 0.0391(14) Uani 1 1 d . . . . .
C02Y C 1.0173(4) 0.8957(3) 0.7193(2) 0.0353(13) Uani 1 1 d . . . . .
H02Y H 0.9875 0.9287 0.6931 0.042 Uiso 1 1 calc R . . . .
C02Z C 1.1067(4) 0.7992(2) 0.7966(2) 0.0322(12) Uani 1 1 d . . . . .
H02Z H 1.1371 0.7666 0.8229 0.039 Uiso 1 1 calc R . . . .
C030 C 0.0208(4) 0.6757(3) 0.6581(2) 0.0352(13) Uani 1 1 d . . . . .
H030 H 0.0791 0.7076 0.6737 0.042 Uiso 1 1 calc R . . . .
C031 C 0.3592(4) 0.7831(2) 0.3543(2) 0.0262(11) Uani 1 1 d . . . . .
C032 C 1.0924(4) 0.9328(3) 1.1636(3) 0.0374(14) Uani 1 1 d . . . . .
H032 H 1.1059 0.9781 1.1842 0.045 Uiso 1 1 calc R . . . .
C033 C 0.8221(4) 0.4786(3) 0.8809(3) 0.0405(15) Uani 1 1 d . . . . .
C034 C 1.2499(4) 0.9725(3) 1.0942(3) 0.0404(14) Uani 1 1 d . . . . .
H03A H 1.3124 0.9499 1.0874 0.061 Uiso 1 1 calc GR . . . .
H03B H 1.2635 1.0077 1.1298 0.061 Uiso 1 1 calc GR . . . .
H03C H 1.2320 0.9958 1.0540 0.061 Uiso 1 1 calc GR . . . .
C035 C 0.1767(4) 0.9027(3) 0.4508(3) 0.0360(13) Uani 1 1 d . . . . .
C036 C 1.2795(4) 0.9681(2) 0.8804(2) 0.0325(13) Uani 1 1 d . . . . .
H036 H 1.2393 0.9952 0.8540 0.039 Uiso 1 1 calc R . . . .
C037 C 1.0156(4) 0.7253(2) 1.0688(2) 0.0351(13) Uani 1 1 d . . . . .
H03D H 1.0025 0.7314 1.0221 0.053 Uiso 1 1 calc GR . . . .
H03E H 0.9520 0.7018 1.0887 0.053 Uiso 1 1 calc GR . . . .
H03F H 1.0719 0.6963 1.0747 0.053 Uiso 1 1 calc GR . . . .
C038 C 0.8422(4) 0.5200(3) 0.9369(3) 0.0366(13) Uani 1 1 d . . . . .
C039 C 1.0082(4) 0.8849(3) 1.1851(2) 0.0351(13) Uani 1 1 d . . . . .
C03A C 0.7761(4) 0.6222(2) 0.8841(2) 0.0285(12) Uani 1 1 d . . . . .
C03B C 0.4785(4) 0.7084(3) 0.3003(2) 0.0290(12) Uani 1 1 d . . . . .
C03C C 0.3102(4) 0.7738(3) 0.5102(3) 0.0328(13) Uani 1 1 d . . . . .
C03D C 0.2148(4) 0.8718(2) 0.3947(2) 0.0269(11) Uani 1 1 d . . . . .
C03E C 1.4419(4) 1.0251(3) 0.8208(3) 0.0489(15) Uani 1 1 d . . . . .
H03G H 1.4145 1.0092 0.7773 0.073 Uiso 1 1 calc GR . . . .
H03H H 1.5174 1.0237 0.8230 0.073 Uiso 1 1 calc GR . . . .
H03I H 1.4281 1.0735 0.8290 0.073 Uiso 1 1 calc GR . . . .
C03F C 0.2017(4) 0.9869(3) 0.3410(3) 0.0390(14) Uani 1 1 d . . . . .
C03G C -0.3868(4) 0.8736(3) 0.5730(3) 0.0396(14) Uani 1 1 d . . . . .
C03H C 1.4473(4) 0.9366(3) 0.9136(3) 0.0368(13) Uani 1 1 d . . . . .
H03J H 1.5211 0.9423 0.9099 0.044 Uiso 1 1 calc R . . . .
C03I C -0.2507(4) 0.5259(3) 0.5934(3) 0.0429(14) Uani 1 1 d . . . . .
H03Z H -0.3146 0.5480 0.5965 0.064 Uiso 1 1 calc GR . . . .
H H -0.2549 0.4856 0.6227 0.064 Uiso 1 1 calc GR . . . .
HA H -0.2432 0.5097 0.5483 0.064 Uiso 1 1 calc GR . . . .
C03J C 0.1510(4) 0.9723(3) 0.4530(3) 0.0388(14) Uani 1 1 d . . . . .
C03K C 1.3440(4) 0.6307(3) 1.0087(3) 0.0361(13) Uani 1 1 d . . . . .
H03K H 1.3502 0.5951 0.9767 0.043 Uiso 1 1 calc R . . . .
C03L C -0.3718(4) 0.8236(3) 0.6202(3) 0.0403(14) Uani 1 1 d . . . . .
H03 H -0.3986 0.8290 0.6626 0.048 Uiso 1 1 calc R . . . .
C03M C 1.3240(4) 0.7928(3) 1.1591(3) 0.0492(15) Uani 1 1 d . . . . .
H03L H 1.3361 0.8402 1.1407 0.074 Uiso 1 1 calc GR . . . .
H03M H 1.3781 0.7882 1.1924 0.074 Uiso 1 1 calc GR . . . .
H03N H 1.2552 0.7855 1.1791 0.074 Uiso 1 1 calc GR . . . .
C03N C -0.3436(4) 0.8663(3) 0.5112(3) 0.0399(14) Uani 1 1 d . . . . .
H0AA H -0.3519 0.9004 0.4790 0.048 Uiso 1 1 calc R . . . .
C03O C -0.0097(4) 0.7696(2) 0.5763(2) 0.0377(13) Uani 1 1 d . . . . .
H1AA H 0.0046 0.7636 0.5299 0.056 Uiso 1 1 calc GR . . . .
HB H 0.0533 0.7933 0.5990 0.056 Uiso 1 1 calc GR . . . .
HC H -0.0664 0.7984 0.5809 0.056 Uiso 1 1 calc GR . . . .
C03P C -0.4565(5) 0.4776(3) 0.3144(3) 0.0532(16) Uani 1 1 d . . . . .
H2AA H -0.4265 0.4902 0.2719 0.080 Uiso 1 1 calc GR . . . .
HD H -0.5305 0.4836 0.3137 0.080 Uiso 1 1 calc GR . . . .
HE H -0.4495 0.4283 0.3236 0.080 Uiso 1 1 calc GR . . . .
C03Q C 0.0688(5) 0.5899(3) 0.7447(3) 0.0554(17) Uani 1 1 d . . . . .
H3AA H 0.0361 0.5996 0.7861 0.083 Uiso 1 1 calc GR . . . .
HF H 0.1379 0.6181 0.7430 0.083 Uiso 1 1 calc GR . . . .
HG H 0.0760 0.5395 0.7417 0.083 Uiso 1 1 calc GR . . . .
C03R C 1.4738(4) 0.8498(3) 1.0026(3) 0.0537(17) Uani 1 1 d . . . . .
H03O H 1.4565 0.8542 1.0488 0.081 Uiso 1 1 calc GR . . . .
H03P H 1.5463 0.8709 0.9964 0.081 Uiso 1 1 calc GR . . . .
H03Q H 1.4651 0.7998 0.9897 0.081 Uiso 1 1 calc GR . . . .
C03S C -0.3098(5) 0.7119(3) 0.6630(3) 0.0514(16) Uani 1 1 d . . . . .
H4AA H -0.3251 0.6636 0.6452 0.077 Uiso 1 1 calc GR . . . .
HH H -0.3601 0.7190 0.6968 0.077 Uiso 1 1 calc GR . . . .
HI H -0.2390 0.7194 0.6820 0.077 Uiso 1 1 calc GR . . . .
C03T C 1.2335(4) 0.6853(3) 0.9249(2) 0.0484(15) Uani 1 1 d . . . . .
H03R H 1.1577 0.6815 0.9298 0.073 Uiso 1 1 calc GR . . . .
H03S H 1.2502 0.6449 0.8992 0.073 Uiso 1 1 calc GR . . . .
H03T H 1.2585 0.7293 0.9025 0.073 Uiso 1 1 calc GR . . . .
C03U C -0.4728(4) 0.6473(3) 0.5073(3) 0.0569(17) Uani 1 1 d . . . . .
H5AA H -0.4517 0.6415 0.5529 0.085 Uiso 1 1 calc GR . . . .
HJ H -0.5459 0.6265 0.5005 0.085 Uiso 1 1 calc GR . . . .
HK H -0.4650 0.6977 0.4973 0.085 Uiso 1 1 calc GR . . . .
C03V C -0.2406(4) 0.8069(3) 0.4273(3) 0.0513(16) Uani 1 1 d . . . . .
H6AA H -0.1645 0.8101 0.4316 0.077 Uiso 1 1 calc GR . . . .
HL H -0.2587 0.8467 0.4019 0.077 Uiso 1 1 calc GR . . . .
HM H -0.2687 0.7624 0.4050 0.077 Uiso 1 1 calc GR . . . .
C03W C -0.4473(4) 0.9356(3) 0.5886(3) 0.0599(18) Uani 1 1 d . . . . .
H7AA H -0.5223 0.9186 0.5879 0.090 Uiso 1 1 calc GR . . . .
HN H -0.4321 0.9723 0.5559 0.090 Uiso 1 1 calc GR . . . .
HO H -0.4258 0.9552 0.6320 0.090 Uiso 1 1 calc GR . . . .
B03X B 0.7515(4) 0.7069(3) 0.8806(3) 0.0267(13) Uani 1 1 d . . . . .
C03Y C 1.4544(4) 0.5646(3) 1.0862(3) 0.0484(16) Uani 1 1 d . . . . .
H03U H 1.5281 0.5784 1.0760 0.073 Uiso 1 1 calc GR . . . .
H03V H 1.4260 0.5230 1.0598 0.073 Uiso 1 1 calc GR . . . .
H03W H 1.4485 0.5533 1.1327 0.073 Uiso 1 1 calc GR . . . .
C03Z C 0.9429(5) 0.9037(3) 1.2435(3) 0.0564(17) Uani 1 1 d . . . . .
H03X H 0.8845 0.8660 1.2492 0.085 Uiso 1 1 calc GR . . . .
H03Y H 0.9158 0.9483 1.2350 0.085 Uiso 1 1 calc GR . . . .
HP H 0.9870 0.9089 1.2832 0.085 Uiso 1 1 calc GR . . . .
B040 B 0.2422(4) 0.7881(3) 0.3875(3) 0.0291(14) Uani 1 1 d . . . . .
H004 H -0.133(3) 0.7217(19) 0.4776(18) 0.019(11) Uiso 1 1 d . . . . .
H003 H 1.130(3) 0.7802(18) 0.9760(17) 0.012(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C02B 1.903(5) . ?
Br02 C019 1.893(5) . ?
P003 C015 1.800(5) . ?
P003 C01E 1.811(5) . ?
P003 C020 1.801(4) . ?
P004 C01I 1.806(5) . ?
P004 C021 1.804(4) . ?
P004 C02D 1.800(5) . ?
F005 C01V 1.355(5) . ?
F006 C01W 1.353(5) . ?
F007 C01D 1.353(5) . ?
F008 C025 1.360(5) . ?
F009 C01P 1.362(5) . ?
F00A C028 1.343(5) . ?
F00B C02W 1.358(5) . ?
F00C C016 1.348(5) . ?
F00D C01X 1.344(5) . ?
F00E C02T 1.352(5) . ?
F00F C02C 1.347(5) . ?
F00G C03B 1.355(5) . ?
F00H C01J 1.349(5) . ?
F00I C03C 1.362(5) . ?
F00J C02O 1.357(6) . ?
F00K C01M 1.336(5) . ?
F00L C02V 1.353(5) . ?
F00M C027 1.346(5) . ?
F00N C024 1.357(5) . ?
F00O C02X 1.346(5) . ?
O00P C013 1.327(5) . ?
O00P B03X 1.503(6) . ?
F00Q C02G 1.355(5) . ?
F00R C02J 1.343(5) . ?
O00S C01Y 1.323(5) . ?
O00S B040 1.510(6) . ?
F00T C03F 1.346(6) . ?
F00U C03J 1.346(6) . ?
F00V C033 1.347(5) . ?
F00W C02N 1.348(6) . ?
F00X C02K 1.351(6) . ?
F00Y C02F 1.353(5) . ?
F00Z C035 1.342(6) . ?
O010 C013 1.221(5) . ?
O011 C01Y 1.221(5) . ?
F012 C038 1.354(5) . ?
C013 C018 1.491(6) . ?
C014 C01C 1.511(6) . ?
C014 C01E 1.413(6) . ?
C014 C036 1.379(6) . ?
C015 C01F 1.409(6) . ?
C015 C01O 1.413(6) . ?
C016 C01D 1.379(6) . ?
C016 C024 1.367(6) . ?
C017 C01Q 1.389(6) . ?
C017 C01R 1.390(6) . ?
C017 C01Y 1.489(7) . ?
C018 C02H 1.389(6) . ?
C018 C02Z 1.382(6) . ?
C019 C01T 1.369(6) . ?
C019 C02S 1.389(6) . ?
C01A C01I 1.399(6) . ?
C01A C01S 1.387(7) . ?
C01A C03I 1.525(7) . ?
C01B C01G 1.387(6) . ?
C01B C02D 1.426(6) . ?
C01B C02I 1.506(6) . ?
C01D C031 1.383(6) . ?
C01E C023 1.408(6) . ?
C01F C032 1.400(7) . ?
C01F C034 1.503(7) . ?
C01G C01H 1.372(7) . ?
C01H C02L 1.386(6) . ?
C01H C03P 1.514(7) . ?
C01I C01K 1.414(6) . ?
C01J C01V 1.374(6) . ?
C01J C027 1.379(7) . ?
C01K C030 1.391(6) . ?
C01K C03O 1.504(6) . ?
C01L C01X 1.386(6) . ?
C01L C028 1.386(6) . ?
C01L B03X 1.662(7) . ?
C01M C01P 1.395(7) . ?
C01M C02J 1.367(7) . ?
C01N C020 1.400(6) . ?
C01N C02M 1.392(6) . ?
C01N C03M 1.508(7) . ?
C01O C026 1.393(6) . ?
C01O C037 1.509(6) . ?
C01P C022 1.387(6) . ?
C01Q C02S 1.372(6) . ?
C01R C01T 1.380(6) . ?
C01S C02P 1.375(7) . ?
C01U C020 1.415(6) . ?
C01U C03K 1.382(6) . ?
C01U C03T 1.503(7) . ?
C01V C02E 1.388(6) . ?
C01W C031 1.401(6) . ?
C01W C03B 1.381(6) . ?
C01X C02F 1.364(7) . ?
C01Z C02D 1.407(6) . ?
C01Z C02L 1.387(7) . ?
C01Z C03U 1.512(6) . ?
C021 C02Q 1.406(6) . ?
C021 C02R 1.386(6) . ?
C022 C03C 1.383(7) . ?
C022 B040 1.642(7) . ?
C023 C03H 1.386(7) . ?
C023 C03R 1.521(6) . ?
C024 C03B 1.359(6) . ?
C025 C02C 1.370(7) . ?
C025 C02E 1.396(6) . ?
C026 C039 1.374(7) . ?
C027 C02C 1.361(7) . ?
C028 C02V 1.390(7) . ?
C029 C036 1.379(7) . ?
C029 C03E 1.501(6) . ?
C029 C03H 1.392(7) . ?
C02A C02B 1.374(6) . ?
C02A C02Z 1.384(6) . ?
C02B C02Y 1.367(7) . ?
C02E B03X 1.644(7) . ?
C02F C02G 1.377(7) . ?
C02G C02V 1.364(7) . ?
C02H C02Y 1.367(6) . ?
C02J C02K 1.371(7) . ?
C02K C03C 1.380(7) . ?
C02M C02U 1.375(7) . ?
C02N C02T 1.382(6) . ?
C02N C033 1.369(7) . ?
C02O C038 1.385(6) . ?
C02O C03A 1.373(6) . ?
C02P C030 1.373(7) . ?
C02P C03Q 1.515(7) . ?
C02Q C03N 1.401(6) . ?
C02Q C03V 1.502(7) . ?
C02R C03L 1.390(7) . ?
C02R C03S 1.514(7) . ?
C02T C03A 1.378(6) . ?
C02U C03K 1.388(7) . ?
C02U C03Y 1.511(6) . ?
C02W C03D 1.380(6) . ?
C02W C03F 1.378(6) . ?
C02X C03F 1.367(7) . ?
C02X C03J 1.365(7) . ?
C031 B040 1.651(7) . ?
C032 C039 1.376(7) . ?
C033 C038 1.355(7) . ?
C035 C03D 1.385(6) . ?
C035 C03J 1.385(7) . ?
C039 C03Z 1.513(7) . ?
C03A B03X 1.660(7) . ?
C03D B040 1.655(7) . ?
C03G C03L 1.370(7) . ?
C03G C03N 1.377(7) . ?
C03G C03W 1.509(7) . ?

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
C015 P003 C01E 116.8(2) . . ?
C015 P003 C020 113.7(2) . . ?
C020 P003 C01E 113.8(2) . . ?
C021 P004 C01I 113.4(2) . . ?
C02D P004 C01I 116.8(2) . . ?
C02D P004 C021 112.7(2) . . ?
C013 O00P B03X 121.3(4) . . ?
C01Y O00S B040 121.3(4) . . ?
O00P C013 C018 113.8(4) . . ?
O010 C013 O00P 124.3(4) . . ?
O010 C013 C018 121.8(4) . . ?
C01E C014 C01C 123.0(4) . . ?
C036 C014 C01C 118.6(4) . . ?
C036 C014 C01E 118.4(4) . . ?
C01F C015 P003 125.0(4) . . ?
C01F C015 C01O 121.0(4) . . ?
C01O C015 P003 114.0(3) . . ?
F00C C016 C01D 120.8(4) . . ?
F00C C016 C024 119.9(4) . . ?
C024 C016 C01D 119.3(5) . . ?
C01Q C017 C01R 118.7(4) . . ?
C01Q C017 C01Y 118.8(4) . . ?
C01R C017 C01Y 122.5(4) . . ?
C02H C018 C013 122.3(4) . . ?
C02Z C018 C013 118.9(4) . . ?
C02Z C018 C02H 118.6(4) . . ?
C01T C019 Br02 120.4(4) . . ?
C01T C019 C02S 120.3(5) . . ?
C02S C019 Br02 119.3(4) . . ?
C01I C01A C03I 123.3(5) . . ?
C01S C01A C01I 118.8(5) . . ?
C01S C01A C03I 117.9(4) . . ?
C01G C01B C02D 118.5(4) . . ?
C01G C01B C02I 119.4(4) . . ?
C02D C01B C02I 122.1(4) . . ?
F007 C01D C016 114.5(4) . . ?
F007 C01D C031 121.0(4) . . ?
C016 C01D C031 124.5(4) . . ?
C014 C01E P003 114.7(4) . . ?
C023 C01E P003 125.3(3) . . ?
C023 C01E C014 119.8(4) . . ?
C015 C01F C034 124.9(5) . . ?
C032 C01F C015 117.1(5) . . ?
C032 C01F C034 118.0(5) . . ?
C01H C01G C01B 122.4(4) . . ?
C01G C01H C02L 118.2(5) . . ?
C01G C01H C03P 121.1(5) . . ?
C02L C01H C03P 120.7(5) . . ?
C01A C01I P004 126.5(4) . . ?
C01A C01I C01K 119.9(4) . . ?
C01K C01I P004 113.5(3) . . ?
F00H C01J C01V 120.9(4) . . ?
F00H C01J C027 119.9(4) . . ?
C01V C01J C027 119.1(5) . . ?
C01I C01K C03O 123.6(4) . . ?
C030 C01K C01I 118.2(4) . . ?
C030 C01K C03O 118.2(5) . . ?
C01X C01L B03X 119.8(4) . . ?
C028 C01L C01X 114.5(4) . . ?
C028 C01L B03X 125.6(4) . . ?
F00K C01M C01P 120.0(5) . . ?
F00K C01M C02J 121.0(5) . . ?
C02J C01M C01P 118.9(5) . . ?
C020 C01N C03M 123.8(4) . . ?
C02M C01N C020 118.1(5) . . ?
C02M C01N C03M 118.1(4) . . ?
C015 C01O C037 123.3(4) . . ?
C026 C01O C015 118.4(4) . . ?
C026 C01O C037 118.3(5) . . ?
F009 C01P C01M 114.8(4) . . ?
F009 C01P C022 121.0(4) . . ?
C022 C01P C01M 124.1(5) . . ?
C02S C01Q C017 121.3(4) . . ?
C01T C01R C017 120.0(5) . . ?
C02P C01S C01A 122.3(5) . . ?
C019 C01T C01R 120.5(5) . . ?
C020 C01U C03T 122.9(4) . . ?
C03K C01U C020 118.1(4) . . ?
C03K C01U C03T 119.0(4) . . ?
F005 C01V C01J 114.3(4) . . ?
F005 C01V C02E 121.1(4) . . ?
C01J C01V C02E 124.6(4) . . ?
F006 C01W C031 119.7(4) . . ?
F006 C01W C03B 116.5(4) . . ?
C03B C01W C031 123.8(5) . . ?
F00D C01X C01L 119.5(4) . . ?
F00D C01X C02F 116.6(4) . . ?
C02F C01X C01L 123.9(5) . . ?
O00S C01Y C017 113.8(4) . . ?
O011 C01Y O00S 124.3(4) . . ?
O011 C01Y C017 121.9(4) . . ?
C02D C01Z C03U 124.2(5) . . ?
C02L C01Z C02D 118.2(4) . . ?
C02L C01Z C03U 117.7(5) . . ?
C01N C020 P003 123.3(4) . . ?
C01N C020 C01U 120.6(4) . . ?
C01U C020 P003 116.2(3) . . ?
C02Q C021 P004 114.7(3) . . ?
C02R C021 P004 124.6(4) . . ?
C02R C021 C02Q 120.7(4) . . ?
C01P C022 B040 126.8(4) . . ?
C03C C022 C01P 113.2(4) . . ?
C03C C022 B040 119.8(4) . . ?
C01E C023 C03R 124.3(4) . . ?
C03H C023 C01E 118.8(4) . . ?
C03H C023 C03R 116.9(5) . . ?
F00N C024 C016 119.7(5) . . ?
F00N C024 C03B 120.6(4) . . ?
C03B C024 C016 119.7(4) . . ?
F008 C025 C02C 116.1(4) . . ?
F008 C025 C02E 119.4(4) . . ?
C02C C025 C02E 124.5(5) . . ?
C039 C026 C01O 121.8(5) . . ?
F00M C027 C01J 118.9(5) . . ?
F00M C027 C02C 121.9(4) . . ?
C02C C027 C01J 119.2(5) . . ?
F00A C028 C01L 122.2(4) . . ?
F00A C028 C02V 115.0(4) . . ?
C01L C028 C02V 122.8(5) . . ?
C036 C029 C03E 121.7(5) . . ?
C036 C029 C03H 117.6(4) . . ?
C03H C029 C03E 120.7(5) . . ?
C02B C02A C02Z 118.2(5) . . ?
C02A C02B Br01 118.2(4) . . ?
C02Y C02B Br01 120.3(4) . . ?
C02Y C02B C02A 121.5(5) . . ?
F00F C02C C025 120.4(5) . . ?
F00F C02C C027 119.8(4) . . ?
C027 C02C C025 119.8(4) . . ?
C01B C02D P004 114.1(4) . . ?
C01Z C02D P004 125.9(4) . . ?
C01Z C02D C01B 119.8(4) . . ?
C01V C02E C025 112.7(4) . . ?
C01V C02E B03X 126.5(4) . . ?
C025 C02E B03X 120.8(4) . . ?
F00Y C02F C01X 121.5(5) . . ?
F00Y C02F C02G 118.7(5) . . ?
C01X C02F C02G 119.8(5) . . ?
F00Q C02G C02F 121.0(5) . . ?
F00Q C02G C02V 120.1(5) . . ?
C02V C02G C02F 118.9(5) . . ?
C02Y C02H C018 120.3(4) . . ?
F00R C02J C01M 120.0(5) . . ?
F00R C02J C02K 120.2(5) . . ?
C01M C02J C02K 119.8(5) . . ?
F00X C02K C02J 120.0(5) . . ?
F00X C02K C03C 121.1(5) . . ?
C02J C02K C03C 118.9(5) . . ?
C01H C02L C01Z 122.9(5) . . ?
C02U C02M C01N 122.6(5) . . ?
F00W C02N C02T 121.3(5) . . ?
F00W C02N C033 120.0(4) . . ?
C033 C02N C02T 118.7(5) . . ?
F00J C02O C038 114.6(4) . . ?
F00J C02O C03A 121.0(4) . . ?
C03A C02O C038 124.4(5) . . ?
C01S C02P C03Q 121.4(5) . . ?
C030 C02P C01S 118.3(5) . . ?
C030 C02P C03Q 120.3(5) . . ?
C021 C02Q C03V 123.9(4) . . ?
C03N C02Q C021 117.9(5) . . ?
C03N C02Q C03V 118.2(5) . . ?
C021 C02R C03L 118.5(5) . . ?
C021 C02R C03S 123.5(4) . . ?
C03L C02R C03S 117.9(5) . . ?
C01Q C02S C019 119.1(5) . . ?
F00E C02T C02N 115.4(4) . . ?
F00E C02T C03A 119.8(4) . . ?
C03A C02T C02N 124.7(5) . . ?
C02M C02U C03K 118.0(4) . . ?
C02M C02U C03Y 121.3(5) . . ?
C03K C02U C03Y 120.6(5) . . ?
F00L C02V C028 119.7(5) . . ?
F00L C02V C02G 120.3(4) . . ?
C02G C02V C028 120.1(5) . . ?
F00B C02W C03D 119.4(4) . . ?
F00B C02W C03F 115.6(5) . . ?
C03F C02W C03D 125.0(5) . . ?
F00O C02X C03F 120.6(5) . . ?
F00O C02X C03J 120.2(5) . . ?
C03J C02X C03F 119.2(4) . . ?
C02B C02Y C02H 120.0(4) . . ?
C018 C02Z C02A 121.3(4) . . ?
C02P C030 C01K 122.4(5) . . ?
C01D C031 C01W 113.0(4) . . ?
C01D C031 B040 126.7(4) . . ?
C01W C031 B040 120.2(4) . . ?
C039 C032 C01F 122.8(5) . . ?
F00V C033 C02N 119.9(5) . . ?
F00V C033 C038 120.6(5) . . ?
C038 C033 C02N 119.4(4) . . ?
F00Z C035 C03D 121.3(4) . . ?
F00Z C035 C03J 115.2(5) . . ?
C03J C035 C03D 123.6(5) . . ?
C014 C036 C029 123.2(4) . . ?
F012 C038 C02O 120.6(5) . . ?
F012 C038 C033 119.9(4) . . ?
C033 C038 C02O 119.5(5) . . ?
C026 C039 C032 118.9(5) . . ?
C026 C039 C03Z 120.3(5) . . ?
C032 C039 C03Z 120.7(5) . . ?
C02O C03A C02T 113.2(4) . . ?
C02O C03A B03X 126.6(4) . . ?
C02T C03A B03X 120.1(4) . . ?
F00G C03B C01W 120.1(5) . . ?
F00G C03B C024 120.3(4) . . ?
C024 C03B C01W 119.6(4) . . ?
F00I C03C C022 118.8(4) . . ?
F00I C03C C02K 116.3(5) . . ?
C02K C03C C022 124.9(5) . . ?
C02W C03D C035 113.4(4) . . ?
C02W C03D B040 120.5(4) . . ?
C035 C03D B040 126.1(4) . . ?
F00T C03F C02W 121.0(5) . . ?
F00T C03F C02X 120.1(4) . . ?
C02X C03F C02W 118.9(5) . . ?
C03L C03G C03N 118.0(5) . . ?
C03L C03G C03W 121.0(5) . . ?
C03N C03G C03W 121.0(5) . . ?
C023 C03H C029 122.2(5) . . ?
F00U C03J C02X 119.8(4) . . ?
F00U C03J C035 120.3(5) . . ?
C02X C03J C035 119.9(5) . . ?
C01U C03K C02U 122.5(5) . . ?
C03G C03L C02R 122.7(5) . . ?
C03G C03N C02Q 122.1(5) . . ?
O00P B03X C01L 111.8(4) . . ?
O00P B03X C02E 105.8(4) . . ?
O00P B03X C03A 107.3(4) . . ?
C02E B03X C01L 103.6(4) . . ?
C02E B03X C03A 113.2(4) . . ?
C03A B03X C01L 114.9(4) . . ?
O00S B040 C022 112.3(4) . . ?
O00S B040 C031 104.5(4) . . ?
O00S B040 C03D 106.4(4) . . ?
C022 B040 C031 105.2(4) . . ?
C022 B040 C03D 114.8(4) . . ?
C031 B040 C03D 113.2(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_final_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1839054'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_audit_creation_date             2018-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.67(C26 H7 B F15 O2), 0.67(C27 H34 P)'
_chemical_formula_sum            'C35.33 H27.33 B0.67 F10 O1.33 P0.67'
_chemical_formula_weight         691.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   12.4203(12)
_cell_length_b                   20.1153(17)
_cell_length_c                   18.9334(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.534(3)
_cell_angle_gamma                90
_cell_volume                     4689.4(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.782
_cell_measurement_theta_min      2.550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            106613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.490
_diffrn_reflns_theta_min         2.744
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5050
_reflns_number_total             9640
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+0.4157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(P1A)=1-FVAR(1)
 Sof(P1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C33(H33), C22(H22), C25(H25), C40(H40), C42(H42), C24(H24),
 C31(H31), C49(H49), C51(H51)
3.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C27(H27A,H27B,H27C), C46(H46A,H46B,H46C), C44(H44A,H44B,
 H44C), C36(H36A,H36B,H36C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C54(H54A,
 H54B,H54C), C35(H35A,H35B,H35C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F6 F 0.24093(12) 0.70578(7) 0.59799(8) 0.0380(4) Uani 1 1 d . . . . .
F11 F 0.36154(12) 0.56969(7) 0.85467(7) 0.0357(4) Uani 1 1 d . . . . .
F1 F 0.17135(12) 0.65890(7) 0.82799(7) 0.0387(4) Uani 1 1 d . . . . .
F5 F 0.06202(12) 0.61055(8) 0.58456(8) 0.0433(4) Uani 1 1 d . . . . .
F15 F 0.12978(12) 0.48408(7) 0.65722(8) 0.0405(4) Uani 1 1 d . . . . .
F10 F 0.34083(12) 0.47951(7) 0.63164(8) 0.0397(4) Uani 1 1 d . . . . .
F2 F -0.02032(12) 0.71577(7) 0.83452(8) 0.0432(4) Uani 1 1 d . . . . .
F8 F 0.38131(12) 0.58638(7) 0.41905(8) 0.0443(4) Uani 1 1 d . . . . .
F7 F 0.30001(13) 0.70099(7) 0.46862(8) 0.0433(4) Uani 1 1 d . . . . .
F13 F 0.22429(13) 0.35430(7) 0.86070(8) 0.0452(4) Uani 1 1 d . . . . .
F9 F 0.39359(12) 0.47538(7) 0.50179(8) 0.0436(4) Uani 1 1 d . . . . .
F12 F 0.34839(13) 0.45607(7) 0.92158(8) 0.0426(4) Uani 1 1 d . . . . .
F4 F -0.12548(12) 0.66917(8) 0.59220(8) 0.0479(4) Uani 1 1 d . . . . .
F3 F -0.17094(12) 0.72262(7) 0.71631(9) 0.0485(4) Uani 1 1 d . . . . .
F14 F 0.11893(13) 0.36892(7) 0.72709(8) 0.0470(4) Uani 1 1 d . . . . .
O1 O 0.32992(13) 0.65209(8) 0.74052(8) 0.0279(4) Uani 1 1 d . . . . .
O2 O 0.47794(14) 0.59138(8) 0.72771(9) 0.0334(4) Uani 1 1 d . . . . .
C28 C 0.5002(2) 0.69277(11) 0.79228(13) 0.0238(6) Uani 1 1 d . . . . .
C34 C 0.7256(2) 0.57191(12) 0.92091(13) 0.0270(6) Uani 1 1 d . . . . .
C9 C 0.3107(2) 0.64595(13) 0.51007(14) 0.0312(6) Uani 1 1 d . . . . .
C21 C 0.6110(2) 0.69503(12) 0.79115(14) 0.0306(6) Uani 1 1 d . . . . .
H21 H 0.6428 0.6668 0.7609 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3500(2) 0.58847(14) 0.48452(14) 0.0324(7) Uani 1 1 d . . . . .
C33 C 0.7811(2) 0.62107(12) 0.96229(13) 0.0304(6) Uani 1 1 d . . . . .
H33 H 0.7417 0.6507 0.9865 0.036 Uiso 1 1 calc R . . . .
C38 C 0.6270(2) 0.40964(12) 0.85940(13) 0.0272(6) Uani 1 1 d . . . . .
C22 C 0.6752(2) 0.73858(12) 0.83433(13) 0.0320(7) Uani 1 1 d . . . . .
H22 H 0.7496 0.7395 0.8325 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2856(2) 0.59278(12) 0.62271(13) 0.0264(6) Uani 1 1 d . . . . .
C29 C 0.7860(2) 0.52701(12) 0.88482(13) 0.0293(6) Uani 1 1 d . . . . .
C25 C 0.4541(2) 0.73567(12) 0.83698(13) 0.0307(6) Uani 1 1 d . . . . .
H25 H 0.3794 0.7355 0.8378 0.037 Uiso 1 1 calc R . . . .
C47 C 0.7758(2) 0.44276(12) 0.75207(13) 0.0287(6) Uani 1 1 d . . . . .
C23 C 0.6309(2) 0.78096(12) 0.88031(13) 0.0304(6) Uani 1 1 d . . . . .
C43 C 0.6499(2) 0.38200(13) 0.92793(14) 0.0316(6) Uani 1 1 d . . . . .
C17 C 0.2943(2) 0.46303(13) 0.85567(14) 0.0300(6) Uani 1 1 d . . . . .
C3 C 0.0022(2) 0.69076(12) 0.77248(14) 0.0305(6) Uani 1 1 d . . . . .
C15 C 0.1789(2) 0.41951(13) 0.75774(14) 0.0318(7) Uani 1 1 d . . . . .
C11 C 0.3568(2) 0.53298(13) 0.52666(15) 0.0320(7) Uani 1 1 d . . . . .
C6 C 0.0488(2) 0.63747(13) 0.64820(14) 0.0309(6) Uani 1 1 d . . . . .
C19 C 0.4349(2) 0.64073(13) 0.74974(13) 0.0276(6) Uani 1 1 d . . . . .
C2 C 0.1012(2) 0.66086(12) 0.76693(14) 0.0291(6) Uani 1 1 d . . . . .
C1 C 0.1309(2) 0.63426(12) 0.70464(13) 0.0271(6) Uani 1 1 d . . . . .
C39 C 0.5381(2) 0.38652(12) 0.81176(13) 0.0289(6) Uani 1 1 d . . . . .
C40 C 0.4773(2) 0.33471(12) 0.83302(14) 0.0328(7) Uani 1 1 d . . . . .
H40 H 0.4196 0.3186 0.8014 0.039 Uiso 1 1 calc R . . . .
C5 C -0.0504(2) 0.66723(13) 0.65072(15) 0.0336(7) Uani 1 1 d . . . . .
C13 C 0.2502(2) 0.53242(12) 0.74965(13) 0.0268(6) Uani 1 1 d . . . . .
C8 C 0.2806(2) 0.64689(13) 0.57733(14) 0.0298(6) Uani 1 1 d . . . . .
C18 C 0.3008(2) 0.52178(12) 0.81856(14) 0.0281(6) Uani 1 1 d . . . . .
C32 C 0.8923(2) 0.62761(12) 0.96881(14) 0.0340(7) Uani 1 1 d . . . . .
C4 C -0.0732(2) 0.69445(13) 0.71310(16) 0.0342(7) Uani 1 1 d . . . . .
C12 C 0.3268(2) 0.53630(13) 0.59367(14) 0.0299(6) Uani 1 1 d . . . . .
C42 C 0.5834(2) 0.33115(13) 0.94641(15) 0.0364(7) Uani 1 1 d . . . . .
H42 H 0.5963 0.3134 0.9921 0.044 Uiso 1 1 calc R . . . .
C24 C 0.5197(2) 0.77889(12) 0.88048(14) 0.0345(7) Uani 1 1 d . . . . .
H24 H 0.4881 0.8073 0.9106 0.041 Uiso 1 1 calc R . . . .
C37 C 0.6046(2) 0.56839(13) 0.91706(14) 0.0355(7) Uani 1 1 d . . . . .
H37A H 0.5844 0.5266 0.9361 0.053 Uiso 1 1 calc GR . . . .
H37B H 0.5723 0.5722 0.8683 0.053 Uiso 1 1 calc GR . . . .
H37C H 0.5795 0.6041 0.9443 0.053 Uiso 1 1 calc GR . . . .
C41 C 0.4986(2) 0.30580(13) 0.89947(15) 0.0352(7) Uani 1 1 d . . . . .
C48 C 0.8143(2) 0.37691(13) 0.74842(14) 0.0332(7) Uani 1 1 d . . . . .
C30 C 0.9004(2) 0.53087(12) 0.89278(15) 0.0340(7) Uani 1 1 d . . . . .
C31 C 0.9498(2) 0.58169(13) 0.93437(14) 0.0360(7) Uani 1 1 d . . . . .
H31 H 1.0251 0.5851 0.9394 0.043 Uiso 1 1 calc R . . . .
C50 C 0.8849(2) 0.40440(15) 0.63876(15) 0.0383(7) Uani 1 1 d . . . . .
C16 C 0.2326(2) 0.41174(13) 0.82508(15) 0.0322(7) Uani 1 1 d . . . . .
C14 C 0.1873(2) 0.47875(13) 0.72299(14) 0.0300(6) Uani 1 1 d . . . . .
C52 C 0.7901(2) 0.48872(12) 0.69809(15) 0.0330(7) Uani 1 1 d . . . . .
C49 C 0.8666(2) 0.36016(14) 0.69079(15) 0.0395(7) Uani 1 1 d . . . . .
H49 H 0.8905 0.3166 0.6872 0.047 Uiso 1 1 calc R . . . .
C51 C 0.8465(2) 0.46846(15) 0.64304(15) 0.0386(7) Uani 1 1 d . . . . .
H51 H 0.8587 0.4990 0.6081 0.046 Uiso 1 1 calc R . . . .
C27 C 0.7024(2) 0.82649(13) 0.92887(15) 0.0433(8) Uani 1 1 d . . . . .
H27A H 0.7453 0.8007 0.9648 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.6581 0.8572 0.9511 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.7494 0.8507 0.9017 0.065 Uiso 1 1 calc GR . . . .
C46 C 0.5061(2) 0.41569(13) 0.73886(14) 0.0386(7) Uani 1 1 d . . . . .
H46A H 0.4886 0.4619 0.7433 0.058 Uiso 1 1 calc GR . . . .
H46B H 0.4440 0.3925 0.7155 0.058 Uiso 1 1 calc GR . . . .
H46C H 0.5654 0.4114 0.7114 0.058 Uiso 1 1 calc GR . . . .
C44 C 0.7438(2) 0.40396(14) 0.98166(14) 0.0432(8) Uani 1 1 d . . . . .
H44A H 0.8088 0.4056 0.9593 0.065 Uiso 1 1 calc GR . . . .
H44B H 0.7533 0.3729 1.0205 0.065 Uiso 1 1 calc GR . . . .
H44C H 0.7289 0.4473 0.9993 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.9497(3) 0.68358(14) 1.01194(16) 0.0533(9) Uani 1 1 d . . . . .
H36A H 0.9156 0.7251 0.9973 0.080 Uiso 1 1 calc GR . . . .
H36B H 1.0245 0.6848 1.0042 0.080 Uiso 1 1 calc GR . . . .
H36C H 0.9453 0.6764 1.0616 0.080 Uiso 1 1 calc GR . . . .
C53 C 0.7464(2) 0.55892(13) 0.69729(17) 0.0479(8) Uani 1 1 d . . . . .
H53A H 0.6684 0.5577 0.6916 0.072 Uiso 1 1 calc GR . . . .
H53B H 0.7701 0.5830 0.6584 0.072 Uiso 1 1 calc GR . . . .
H53C H 0.7727 0.5806 0.7414 0.072 Uiso 1 1 calc GR . . . .
C55 C 0.8035(3) 0.32412(14) 0.80371(16) 0.0504(8) Uani 1 1 d . . . . .
H55A H 0.8194 0.3431 0.8504 0.076 Uiso 1 1 calc GR . . . .
H55B H 0.8536 0.2887 0.7985 0.076 Uiso 1 1 calc GR . . . .
H55C H 0.7307 0.3070 0.7974 0.076 Uiso 1 1 calc GR . . . .
C54 C 0.9462(2) 0.38388(17) 0.57862(15) 0.0562(9) Uani 1 1 d . . . . .
H54A H 1.0201 0.3740 0.5972 0.084 Uiso 1 1 calc GR . . . .
H54B H 0.9446 0.4195 0.5447 0.084 Uiso 1 1 calc GR . . . .
H54C H 0.9128 0.3451 0.5557 0.084 Uiso 1 1 calc GR . . . .
C35 C 0.9732(2) 0.48312(15) 0.85921(17) 0.0552(9) Uani 1 1 d . . . . .
H35A H 0.9508 0.4383 0.8666 0.083 Uiso 1 1 calc GR . . . .
H35B H 1.0470 0.4890 0.8807 0.083 Uiso 1 1 calc GR . . . .
H35C H 0.9681 0.4918 0.8090 0.083 Uiso 1 1 calc GR . . . .
C45 C 0.4325(3) 0.24790(15) 0.91965(17) 0.0575(9) Uani 1 1 d . . . . .
H45A H 0.3630 0.2480 0.8906 0.086 Uiso 1 1 calc GR . . . .
H45B H 0.4223 0.2515 0.9689 0.086 Uiso 1 1 calc GR . . . .
H45C H 0.4698 0.2072 0.9123 0.086 Uiso 1 1 calc GR . . . .
B1 B 0.2521(2) 0.60149(14) 0.70372(16) 0.0284(7) Uani 1 1 d . . . . .
P1 P 0.70481(6) 0.47321(4) 0.82233(4) 0.0260(3) Uani 0.923(3) 1 d . . P A 1
P1A P 0.7704(8) 0.4399(5) 0.8529(5) 0.034(4) Uani 0.077(3) 1 d . . P A 2
H1 H 0.6321(19) 0.5138(11) 0.7895(12) 0.033(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F6 C8 1.360(3) . ?
F11 C18 1.353(3) . ?
F1 C2 1.354(3) . ?
F5 C6 1.351(3) . ?
F15 C14 1.356(3) . ?
F10 C12 1.349(3) . ?
F2 C3 1.341(3) . ?
F8 C10 1.348(3) . ?
F7 C9 1.354(3) . ?
F13 C16 1.349(3) . ?
F9 C11 1.353(3) . ?
F12 C17 1.345(3) . ?
F4 C5 1.352(3) . ?
F3 C4 1.348(3) . ?
F14 C15 1.347(3) . ?
O1 C19 1.313(3) . ?
O1 B1 1.510(3) . ?
O2 C19 1.226(3) . ?
C28 C21 1.381(3) . ?
C28 C25 1.384(3) . ?
C28 C19 1.493(3) . ?
C34 C33 1.388(3) . ?
C34 C29 1.407(3) . ?
C34 C37 1.496(3) . ?
C9 C10 1.368(4) . ?
C9 C8 1.373(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(3) . ?
C10 C11 1.368(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.377(4) . ?
C38 C43 1.406(3) . ?
C38 C39 1.410(3) . ?
C38 P1 1.800(3) . ?
C38 P1A 1.902(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(3) . ?
C7 C8 1.383(3) . ?
C7 C12 1.389(3) . ?
C7 B1 1.650(4) . ?
C29 C30 1.412(4) . ?
C29 P1 1.810(3) . ?
C29 P1A 1.855(10) . ?
C25 H25 0.9300 . ?
C25 C24 1.387(3) . ?
C47 C48 1.413(3) . ?
C47 C52 1.407(4) . ?
C47 P1 1.797(3) . ?
C47 P1A 1.920(10) . ?
C23 C24 1.381(4) . ?
C23 C27 1.503(4) . ?
C43 C42 1.388(4) . ?
C43 C44 1.509(4) . ?
C17 C18 1.383(3) . ?
C17 C16 1.368(4) . ?
C3 C2 1.385(4) . ?
C3 C4 1.368(4) . ?
C15 C16 1.368(3) . ?
C15 C14 1.372(3) . ?
C11 C12 1.370(3) . ?
C6 C1 1.378(3) . ?
C6 C5 1.377(4) . ?
C2 C1 1.388(3) . ?
C1 B1 1.645(4) . ?
C39 C40 1.378(3) . ?
C39 C46 1.504(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(4) . ?
C5 C4 1.365(4) . ?
C13 C18 1.389(3) . ?
C13 C14 1.388(3) . ?
C13 B1 1.641(4) . ?
C32 C31 1.382(4) . ?
C32 C36 1.513(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.383(4) . ?
C24 H24 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 C45 1.503(4) . ?
C48 C49 1.382(4) . ?
C48 C55 1.509(4) . ?
C30 C31 1.384(4) . ?
C30 C35 1.515(4) . ?
C31 H31 0.9300 . ?
C50 C49 1.369(4) . ?
C50 C51 1.380(4) . ?
C50 C54 1.508(4) . ?
C52 C51 1.391(4) . ?
C52 C53 1.512(4) . ?
C49 H49 0.9300 . ?
C51 H51 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
P1 H1 1.31(2) . ?

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
C19 O1 B1 120.60(19) . . ?
C21 C28 C25 118.8(2) . . ?
C21 C28 C19 119.1(2) . . ?
C25 C28 C19 121.9(2) . . ?
C33 C34 C29 118.3(2) . . ?
C33 C34 C37 118.9(2) . . ?
C29 C34 C37 122.8(2) . . ?
F7 C9 C10 119.9(2) . . ?
F7 C9 C8 120.6(2) . . ?
C10 C9 C8 119.5(2) . . ?
C28 C21 H21 119.6 . . ?
C22 C21 C28 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
F8 C10 C9 120.7(2) . . ?
F8 C10 C11 120.5(2) . . ?
C9 C10 C11 118.8(2) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 C34 122.5(2) . . ?
C32 C33 H33 118.8 . . ?
C43 C38 C39 120.5(2) . . ?
C43 C38 P1 125.9(2) . . ?
C43 C38 P1A 96.2(4) . . ?
C39 C38 P1 113.60(19) . . ?
C39 C38 P1A 136.5(4) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C8 C7 C12 112.7(2) . . ?
C8 C7 B1 119.8(2) . . ?
C12 C7 B1 127.3(2) . . ?
C34 C29 C30 120.4(2) . . ?
C34 C29 P1 114.48(19) . . ?
C34 C29 P1A 136.5(4) . . ?
C30 C29 P1 124.73(19) . . ?
C30 C29 P1A 98.5(3) . . ?
C28 C25 H25 120.1 . . ?
C28 C25 C24 119.7(2) . . ?
C24 C25 H25 120.1 . . ?
C48 C47 P1 123.9(2) . . ?
C48 C47 P1A 94.4(3) . . ?
C52 C47 C48 120.3(2) . . ?
C52 C47 P1 115.79(19) . . ?
C52 C47 P1A 140.0(3) . . ?
C22 C23 C27 120.6(3) . . ?
C24 C23 C22 117.6(2) . . ?
C24 C23 C27 121.8(2) . . ?
C38 C43 C44 123.5(2) . . ?
C42 C43 C38 117.9(2) . . ?
C42 C43 C44 118.6(2) . . ?
F12 C17 C18 120.4(2) . . ?
F12 C17 C16 119.9(2) . . ?
C16 C17 C18 119.7(2) . . ?
F2 C3 C2 121.3(2) . . ?
F2 C3 C4 120.0(2) . . ?
C4 C3 C2 118.7(2) . . ?
F14 C15 C16 119.3(2) . . ?
F14 C15 C14 121.5(2) . . ?
C16 C15 C14 119.2(2) . . ?
F9 C11 C10 119.6(2) . . ?
F9 C11 C12 120.6(2) . . ?
C10 C11 C12 119.8(2) . . ?
F5 C6 C1 120.6(2) . . ?
F5 C6 C5 114.8(2) . . ?
C5 C6 C1 124.6(3) . . ?
O1 C19 C28 114.2(2) . . ?
O2 C19 O1 124.4(2) . . ?
O2 C19 C28 121.4(2) . . ?
F1 C2 C3 115.2(2) . . ?
F1 C2 C1 120.1(2) . . ?
C3 C2 C1 124.7(2) . . ?
C6 C1 C2 112.9(2) . . ?
C6 C1 B1 126.5(2) . . ?
C2 C1 B1 120.5(2) . . ?
C38 C39 C46 123.3(2) . . ?
C40 C39 C38 118.4(2) . . ?
C40 C39 C46 118.3(2) . . ?
C39 C40 H40 118.7 . . ?
C39 C40 C41 122.5(3) . . ?
C41 C40 H40 118.7 . . ?
F4 C5 C6 120.6(3) . . ?
F4 C5 C4 119.9(2) . . ?
C4 C5 C6 119.5(3) . . ?
C18 C13 B1 126.3(2) . . ?
C14 C13 C18 112.7(2) . . ?
C14 C13 B1 120.8(2) . . ?
F6 C8 C9 115.6(2) . . ?
F6 C8 C7 119.7(2) . . ?
C9 C8 C7 124.7(2) . . ?
F11 C18 C17 114.7(2) . . ?
F11 C18 C13 121.2(2) . . ?
C17 C18 C13 124.1(2) . . ?
C33 C32 C31 117.9(2) . . ?
C33 C32 C36 121.0(3) . . ?
C31 C32 C36 121.1(3) . . ?
F3 C4 C3 120.6(3) . . ?
F3 C4 C5 119.8(3) . . ?
C5 C4 C3 119.5(2) . . ?
F10 C12 C7 120.7(2) . . ?
F10 C12 C11 114.9(2) . . ?
C11 C12 C7 124.5(2) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 C43 122.5(3) . . ?
C41 C42 H42 118.7 . . ?
C25 C24 H24 119.1 . . ?
C23 C24 C25 121.8(2) . . ?
C23 C24 H24 119.1 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C41 C42 118.0(2) . . ?
C40 C41 C45 120.8(3) . . ?
C42 C41 C45 121.2(3) . . ?
C47 C48 C55 124.3(2) . . ?
C49 C48 C47 117.7(2) . . ?
C49 C48 C55 118.0(2) . . ?
C29 C30 C35 124.6(2) . . ?
C31 C30 C29 117.8(2) . . ?
C31 C30 C35 117.6(2) . . ?
C32 C31 C30 123.0(3) . . ?
C32 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C49 C50 C51 118.3(3) . . ?
C49 C50 C54 120.9(3) . . ?
C51 C50 C54 120.8(3) . . ?
F13 C16 C17 120.6(2) . . ?
F13 C16 C15 120.3(2) . . ?
C17 C16 C15 119.1(2) . . ?
F15 C14 C15 116.4(2) . . ?
F15 C14 C13 118.4(2) . . ?
C15 C14 C13 125.1(2) . . ?
C47 C52 C53 122.8(2) . . ?
C51 C52 C47 118.4(2) . . ?
C51 C52 C53 118.8(2) . . ?
C48 C49 H49 118.3 . . ?
C50 C49 C48 123.3(3) . . ?
C50 C49 H49 118.3 . . ?
C50 C51 C52 122.0(3) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C39 C46 H46A 109.5 . . ?
C39 C46 H46B 109.5 . . ?
C39 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C55 H55A 109.5 . . ?
C48 C55 H55B 109.5 . . ?
C48 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 B1 C7 106.0(2) . . ?
O1 B1 C1 104.9(2) . . ?
O1 B1 C13 112.3(2) . . ?
C1 B1 C7 113.3(2) . . ?
C13 B1 C7 115.2(2) . . ?
C13 B1 C1 104.9(2) . . ?
C38 P1 C29 116.84(12) . . ?
C38 P1 H1 104.8(10) . . ?
C29 P1 H1 103.2(10) . . ?
C47 P1 C38 112.78(12) . . ?
C47 P1 C29 113.73(12) . . ?
C47 P1 H1 103.6(10) . . ?
C38 P1A C47 103.2(5) . . ?
C29 P1A C38 109.9(5) . . ?
C29 P1A C47 106.3(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
