# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1502017'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;
_audit_creation_date             2014-10-30
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H20 B F10 N'
_chemical_formula_sum            'C22 H20 B F10 N'
_chemical_formula_weight         499.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H20 B F10 N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.07264(12)
_cell_length_b                   13.22848(14)
_cell_length_c                   15.00959(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.1881(12)
_cell_angle_gamma                90
_cell_volume                     2131.45(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22692
_cell_measurement_temperature    99.97(14)
_cell_measurement_theta_max      72.1040
_cell_measurement_theta_min      3.0230
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.5711
_exptl_crystal_size_mid          0.2862
_exptl_crystal_size_min          0.1213
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.998
_diffrn_reflns_theta_min         4.118
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
  2 omega -107.00  -20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega  -69.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   77.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   82.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
  5 omega   19.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega   25.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   14.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000   90.0000 65

#__ type_ start__ end____ width___ exp.time_
  9 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega   17.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 11 omega   28.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   50.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   57.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
 14 omega   13.00   79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
 15 omega   13.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
 16 omega   66.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
 17 omega   85.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   81.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   85.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  169.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
 21 omega  118.00  174.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  167.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
 23 omega   81.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -39.6627 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   85.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 25 omega   41.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 26 omega   97.00  122.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   81.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
 28 omega  133.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 44

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   85.00  164.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 32 omega   85.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   81.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
 35 omega   40.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
 36 omega   81.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 37 omega   31.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 38 omega   85.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   50.00  141.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 40 omega   85.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 42 omega  116.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 61

#__ type_ start__ end____ width___ exp.time_
 43 omega   50.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 44 omega   80.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 45 omega   83.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   70.0000  -93.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   85.00  148.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 63

#__ type_ start__ end____ width___ exp.time_
 47 omega   85.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 9
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0060403000
_diffrn_orient_matrix_UB_12      -0.0737041000
_diffrn_orient_matrix_UB_13      -0.0782702000
_diffrn_orient_matrix_UB_21      -0.1433358000
_diffrn_orient_matrix_UB_22      -0.0038069000
_diffrn_orient_matrix_UB_23      -0.0287805000
_diffrn_orient_matrix_UB_31      -0.0011549000
_diffrn_orient_matrix_UB_32      0.0901060000
_diffrn_orient_matrix_UB_33      -0.0652598000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4017
_reflns_number_total             4197
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.049
_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)+(0.0402P)²+0.8532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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
F1 F 0.57634(7) 0.42902(5) 0.66065(5) 0.02624(17) Uani 1 1 d . . . . .
F2 F 0.68633(8) 0.57208(5) 0.59037(6) 0.03178(19) Uani 1 1 d . . . . .
F3 F 0.84595(7) 0.52952(6) 0.48247(5) 0.03079(18) Uani 1 1 d . . . . .
F4 F 0.89369(7) 0.33177(6) 0.45015(5) 0.02632(17) Uani 1 1 d . . . . .
F5 F 0.78679(6) 0.18397(5) 0.52108(5) 0.02045(15) Uani 1 1 d . . . . .
F6 F 0.87936(6) 0.23035(5) 0.72461(5) 0.02233(16) Uani 1 1 d . . . . .
F7 F 1.03981(6) 0.09457(6) 0.81177(5) 0.02556(17) Uani 1 1 d . . . . .
F8 F 0.96811(7) -0.10016(6) 0.82867(5) 0.02789(17) Uani 1 1 d . . . . .
F9 F 0.72564(7) -0.15332(5) 0.75843(5) 0.02615(17) Uani 1 1 d . . . . .
F10 F 0.56080(6) -0.01926(5) 0.67225(5) 0.02150(15) Uani 1 1 d . . . . .
N1 N 0.31481(8) 0.16725(7) 0.61299(6) 0.01521(19) Uani 1 1 d . . . . .
C1 C 0.32127(10) 0.24587(9) 0.54393(8) 0.0169(2) Uani 1 1 d . . . . .
H1A H 0.2388(14) 0.2557(11) 0.5069(10) 0.020(3) Uiso 1 1 d . . . . .
H1B H 0.3478(13) 0.3081(11) 0.5772(9) 0.016(3) Uiso 1 1 d . . . . .
C2 C 0.41180(10) 0.21542(9) 0.48509(8) 0.0180(2) Uani 1 1 d . . . . .
H2A H 0.4459(13) 0.2791(11) 0.4667(10) 0.021(3) Uiso 1 1 d . . . . .
H2B H 0.3644(13) 0.1824(11) 0.4279(10) 0.020(3) Uiso 1 1 d . . . . .
C3 C 0.51929(10) 0.14640(8) 0.53408(7) 0.0155(2) Uani 1 1 d . . . . .
H3A H 0.4826(12) 0.0811(11) 0.5449(9) 0.016(3) Uiso 1 1 d . . . . .
H3B H 0.5702(13) 0.1322(11) 0.4896(10) 0.019(3) Uiso 1 1 d . . . . .
C4 C 0.51627(10) 0.22556(9) 0.70313(7) 0.0164(2) Uani 1 1 d . . . . .
H4 H 0.4858(13) 0.2938(11) 0.6852(10) 0.020(3) Uiso 1 1 d . . . . .
C5 C 0.40690(10) 0.15990(8) 0.68506(7) 0.0158(2) Uani 1 1 d . . . . .
H5 H 0.4032(12) 0.1049(10) 0.7278(9) 0.013(3) Uiso 1 1 d . . . . .
C6 C 0.58531(11) 0.22621(11) 0.80493(8) 0.0244(3) Uani 1 1 d . . . . .
H6A H 0.6024(15) 0.1572(13) 0.8272(11) 0.032(4) Uiso 1 1 d . . . . .
H6B H 0.5357(16) 0.2621(13) 0.8415(12) 0.036(4) Uiso 1 1 d . . . . .
H6C H 0.6655(16) 0.2644(13) 0.8142(12) 0.035(4) Uiso 1 1 d . . . . .
C7 C 0.20124(10) 0.09957(9) 0.59377(8) 0.0190(2) Uani 1 1 d . . . . .
C8 C 0.22000(12) 0.01074(10) 0.66017(10) 0.0268(3) Uani 1 1 d . . . . .
H8A H 0.2941(15) -0.0286(12) 0.6577(10) 0.029(4) Uiso 1 1 d . . . . .
H8B H 0.1427(16) -0.0321(13) 0.6420(12) 0.039(4) Uiso 1 1 d . . . . .
H8C H 0.2263(14) 0.0332(12) 0.7221(11) 0.026(4) Uiso 1 1 d . . . . .
C9 C 0.09199(11) 0.16444(10) 0.60545(9) 0.0236(3) Uani 1 1 d . . . . .
H9A H 0.0753(15) 0.2213(13) 0.5634(11) 0.030(4) Uiso 1 1 d . . . . .
H9B H 0.1080(14) 0.1899(12) 0.6683(11) 0.028(4) Uiso 1 1 d . . . . .
H9C H 0.0185(17) 0.1218(14) 0.5929(12) 0.039(4) Uiso 1 1 d . . . . .
C10 C 0.18013(12) 0.05943(10) 0.49550(9) 0.0265(3) Uani 1 1 d . . . . .
H10A H 0.1088(16) 0.0143(13) 0.4854(12) 0.036(4) Uiso 1 1 d . . . . .
H10B H 0.2534(15) 0.0237(12) 0.4864(11) 0.032(4) Uiso 1 1 d . . . . .
H10C H 0.1606(16) 0.1150(14) 0.4486(12) 0.037(4) Uiso 1 1 d . . . . .
C11 C 0.67387(10) 0.29496(8) 0.59580(7) 0.0157(2) Uani 1 1 d . . . . .
C12 C 0.65415(10) 0.39705(9) 0.60879(8) 0.0185(2) Uani 1 1 d . . . . .
C13 C 0.70999(11) 0.47519(9) 0.57220(8) 0.0220(2) Uani 1 1 d . . . . .
C14 C 0.79044(11) 0.45453(9) 0.51793(8) 0.0216(2) Uani 1 1 d . . . . .
C15 C 0.81390(10) 0.35463(9) 0.50192(8) 0.0194(2) Uani 1 1 d . . . . .
C16 C 0.75636(10) 0.27964(8) 0.53995(7) 0.0168(2) Uani 1 1 d . . . . .
C17 C 0.71130(10) 0.11267(8) 0.68509(7) 0.0149(2) Uani 1 1 d . . . . .
C18 C 0.83545(10) 0.13530(8) 0.72656(7) 0.0162(2) Uani 1 1 d . . . . .
C19 C 0.92185(10) 0.06615(9) 0.77346(8) 0.0188(2) Uani 1 1 d . . . . .
C20 C 0.88616(11) -0.03208(9) 0.78318(8) 0.0196(2) Uani 1 1 d . . . . .
C21 C 0.76366(11) -0.05848(8) 0.74710(8) 0.0186(2) Uani 1 1 d . . . . .
C22 C 0.68058(10) 0.01319(9) 0.70069(7) 0.0164(2) Uani 1 1 d . . . . .
B1 B 0.60599(11) 0.19426(9) 0.62927(8) 0.0140(2) 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
F1 C12 1.3623(13) . ?
F2 C13 1.3494(13) . ?
F3 C14 1.3437(13) . ?
F4 C15 1.3462(13) . ?
F5 C16 1.3573(13) . ?
F6 C18 1.3509(13) . ?
F7 C19 1.3453(13) . ?
F8 C20 1.3405(13) . ?
F9 C21 1.3473(13) . ?
F10 C22 1.3594(13) . ?
N1 C1 1.4824(14) . ?
N1 C5 1.2957(15) . ?
N1 C7 1.5127(14) . ?
C1 H1A 0.954(15) . ?
C1 H1B 0.970(14) . ?
C1 C2 1.5430(15) . ?
C2 H2A 0.990(15) . ?
C2 H2B 0.991(15) . ?
C2 C3 1.5369(15) . ?
C3 H3A 0.985(14) . ?
C3 H3B 0.991(14) . ?
C3 B1 1.6405(15) . ?
C4 H4 0.978(15) . ?
C4 C5 1.4606(15) . ?
C4 C6 1.5319(15) . ?
C4 B1 1.7109(16) . ?
C5 H5 0.977(14) . ?
C6 H6A 0.975(17) . ?
C6 H6B 0.988(18) . ?
C6 H6C 1.002(17) . ?
C7 C8 1.5218(17) . ?
C7 C9 1.5279(16) . ?
C7 C10 1.5308(17) . ?
C8 H8A 0.980(16) . ?
C8 H8B 1.007(18) . ?
C8 H8C 0.962(16) . ?
C9 H9A 0.969(17) . ?
C9 H9B 0.976(16) . ?
C9 H9C 0.970(18) . ?
C10 H10A 0.972(17) . ?
C10 H10B 0.976(17) . ?
C10 H10C 1.004(18) . ?
C11 C12 1.3893(16) . ?
C11 C16 1.3977(16) . ?
C11 B1 1.6664(16) . ?
C12 C13 1.3853(17) . ?
C13 C14 1.3738(18) . ?
C14 C15 1.3792(17) . ?
C15 C16 1.3763(16) . ?
C17 C18 1.3955(15) . ?
C17 C22 1.3932(15) . ?
C17 B1 1.6576(15) . ?
C18 C19 1.3847(16) . ?
C19 C20 1.3763(17) . ?
C20 C21 1.3766(16) . ?
C21 C22 1.3843(16) . ?

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 N1 C7 117.53(9) . . ?
C5 N1 C1 118.26(9) . . ?
C5 N1 C7 124.20(9) . . ?
N1 C1 H1A 107.4(9) . . ?
N1 C1 H1B 107.2(8) . . ?
N1 C1 C2 111.50(9) . . ?
H1A C1 H1B 108.0(12) . . ?
C2 C1 H1A 111.5(9) . . ?
C2 C1 H1B 111.0(8) . . ?
C1 C2 H2A 106.5(8) . . ?
C1 C2 H2B 109.3(8) . . ?
H2A C2 H2B 106.9(12) . . ?
C3 C2 C1 114.63(9) . . ?
C3 C2 H2A 109.6(8) . . ?
C3 C2 H2B 109.6(8) . . ?
C2 C3 H3A 107.3(8) . . ?
C2 C3 H3B 107.0(8) . . ?
C2 C3 B1 114.00(9) . . ?
H3A C3 H3B 105.7(11) . . ?
B1 C3 H3A 111.9(8) . . ?
B1 C3 H3B 110.5(8) . . ?
C5 C4 H4 106.5(8) . . ?
C5 C4 C6 112.14(10) . . ?
C5 C4 B1 108.81(9) . . ?
C6 C4 H4 108.8(8) . . ?
C6 C4 B1 114.88(9) . . ?
B1 C4 H4 105.1(8) . . ?
N1 C5 C4 123.88(10) . . ?
N1 C5 H5 116.9(8) . . ?
C4 C5 H5 119.2(8) . . ?
C4 C6 H6A 110.2(10) . . ?
C4 C6 H6B 110.3(10) . . ?
C4 C6 H6C 110.5(10) . . ?
H6A C6 H6B 110.3(13) . . ?
H6A C6 H6C 109.5(13) . . ?
H6B C6 H6C 106.0(14) . . ?
N1 C7 C8 111.01(9) . . ?
N1 C7 C9 106.88(9) . . ?
N1 C7 C10 108.21(9) . . ?
C8 C7 C9 110.08(10) . . ?
C8 C7 C10 109.10(10) . . ?
C9 C7 C10 111.54(10) . . ?
C7 C8 H8A 111.5(9) . . ?
C7 C8 H8B 106.7(10) . . ?
C7 C8 H8C 111.1(9) . . ?
H8A C8 H8B 110.8(13) . . ?
H8A C8 H8C 109.7(13) . . ?
H8B C8 H8C 106.9(13) . . ?
C7 C9 H9A 113.0(10) . . ?
C7 C9 H9B 110.1(9) . . ?
C7 C9 H9C 107.6(10) . . ?
H9A C9 H9B 108.8(13) . . ?
H9A C9 H9C 107.9(14) . . ?
H9B C9 H9C 109.4(14) . . ?
C7 C10 H10A 106.8(10) . . ?
C7 C10 H10B 111.5(10) . . ?
C7 C10 H10C 112.2(10) . . ?
H10A C10 H10B 110.7(13) . . ?
H10A C10 H10C 108.3(14) . . ?
H10B C10 H10C 107.4(14) . . ?
C12 C11 C16 111.93(10) . . ?
C12 C11 B1 129.55(10) . . ?
C16 C11 B1 118.31(9) . . ?
F1 C12 C11 121.68(10) . . ?
F1 C12 C13 113.64(10) . . ?
C13 C12 C11 124.68(11) . . ?
F2 C13 C12 120.07(11) . . ?
F2 C13 C14 119.68(11) . . ?
C14 C13 C12 120.25(11) . . ?
F3 C14 C13 120.93(11) . . ?
F3 C14 C15 120.96(11) . . ?
C13 C14 C15 118.11(10) . . ?
F4 C15 C14 119.61(10) . . ?
F4 C15 C16 120.89(11) . . ?
C16 C15 C14 119.49(11) . . ?
F5 C16 C11 119.51(10) . . ?
F5 C16 C15 114.95(10) . . ?
C15 C16 C11 125.53(11) . . ?
C18 C17 B1 125.43(10) . . ?
C22 C17 C18 112.46(10) . . ?
C22 C17 B1 121.97(9) . . ?
F6 C18 C17 120.69(10) . . ?
F6 C18 C19 114.74(10) . . ?
C19 C18 C17 124.56(10) . . ?
F7 C19 C18 120.67(10) . . ?
F7 C19 C20 119.50(10) . . ?
C20 C19 C18 119.81(10) . . ?
F8 C20 C19 120.82(10) . . ?
F8 C20 C21 120.57(11) . . ?
C19 C20 C21 118.59(10) . . ?
F9 C21 C20 119.66(10) . . ?
F9 C21 C22 120.78(10) . . ?
C20 C21 C22 119.56(10) . . ?
F10 C22 C17 120.33(10) . . ?
F10 C22 C21 114.74(10) . . ?
C21 C22 C17 124.89(10) . . ?
C3 B1 C4 110.42(8) . . ?
C3 B1 C11 104.88(8) . . ?
C3 B1 C17 112.21(9) . . ?
C11 B1 C4 112.23(9) . . ?
C17 B1 C4 106.15(8) . . ?
C17 B1 C11 111.07(8) . . ?

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
F1 C12 C13 F2 0.89(16) . . . . ?
F1 C12 C13 C14 -179.66(10) . . . . ?
F2 C13 C14 F3 -0.10(17) . . . . ?
F2 C13 C14 C15 179.04(10) . . . . ?
F3 C14 C15 F4 0.10(17) . . . . ?
F3 C14 C15 C16 179.42(10) . . . . ?
F4 C15 C16 F5 0.10(15) . . . . ?
F4 C15 C16 C11 178.88(10) . . . . ?
F6 C18 C19 F7 -0.98(15) . . . . ?
F6 C18 C19 C20 177.30(10) . . . . ?
F7 C19 C20 F8 -1.40(16) . . . . ?
F7 C19 C20 C21 177.05(10) . . . . ?
F8 C20 C21 F9 0.65(17) . . . . ?
F8 C20 C21 C22 179.76(10) . . . . ?
F9 C21 C22 F10 2.51(15) . . . . ?
F9 C21 C22 C17 -179.57(10) . . . . ?
N1 C1 C2 C3 -29.01(13) . . . . ?
C1 N1 C5 C4 0.92(15) . . . . ?
C1 N1 C7 C8 168.69(10) . . . . ?
C1 N1 C7 C9 -71.25(12) . . . . ?
C1 N1 C7 C10 49.00(13) . . . . ?
C1 C2 C3 B1 -57.58(13) . . . . ?
C2 C3 B1 C4 55.88(12) . . . . ?
C2 C3 B1 C11 -65.23(11) . . . . ?
C2 C3 B1 C17 174.08(9) . . . . ?
C5 N1 C1 C2 75.59(12) . . . . ?
C5 N1 C7 C8 -10.39(15) . . . . ?
C5 N1 C7 C9 109.67(12) . . . . ?
C5 N1 C7 C10 -130.08(11) . . . . ?
C5 C4 B1 C3 27.73(12) . . . . ?
C5 C4 B1 C11 144.36(9) . . . . ?
C5 C4 B1 C17 -94.12(10) . . . . ?
C6 C4 C5 N1 159.54(10) . . . . ?
C6 C4 B1 C3 154.37(10) . . . . ?
C6 C4 B1 C11 -89.00(11) . . . . ?
C6 C4 B1 C17 32.52(12) . . . . ?
C7 N1 C1 C2 -103.55(10) . . . . ?
C7 N1 C5 C4 180.00(10) . . . . ?
C11 C12 C13 F2 -178.75(10) . . . . ?
C11 C12 C13 C14 0.69(18) . . . . ?
C12 C11 C16 F5 179.35(9) . . . . ?
C12 C11 C16 C15 0.61(16) . . . . ?
C12 C11 B1 C3 110.03(12) . . . . ?
C12 C11 B1 C4 -9.88(15) . . . . ?
C12 C11 B1 C17 -128.54(11) . . . . ?
C12 C13 C14 F3 -179.54(10) . . . . ?
C12 C13 C14 C15 -0.41(18) . . . . ?
C13 C14 C15 F4 -179.03(10) . . . . ?
C13 C14 C15 C16 0.28(17) . . . . ?
C14 C15 C16 F5 -179.20(10) . . . . ?
C14 C15 C16 C11 -0.42(18) . . . . ?
C16 C11 C12 F1 179.64(10) . . . . ?
C16 C11 C12 C13 -0.74(16) . . . . ?
C16 C11 B1 C3 -64.13(12) . . . . ?
C16 C11 B1 C4 175.96(9) . . . . ?
C16 C11 B1 C17 57.30(12) . . . . ?
C17 C18 C19 F7 -179.73(10) . . . . ?
C17 C18 C19 C20 -1.45(17) . . . . ?
C18 C17 C22 F10 174.16(9) . . . . ?
C18 C17 C22 C21 -3.65(16) . . . . ?
C18 C17 B1 C3 137.29(11) . . . . ?
C18 C17 B1 C4 -102.01(11) . . . . ?
C18 C17 B1 C11 20.25(14) . . . . ?
C18 C19 C20 F8 -179.69(10) . . . . ?
C18 C19 C20 C21 -1.25(17) . . . . ?
C19 C20 C21 F9 -177.80(10) . . . . ?
C19 C20 C21 C22 1.31(17) . . . . ?
C20 C21 C22 F10 -176.59(10) . . . . ?
C20 C21 C22 C17 1.33(18) . . . . ?
C22 C17 C18 F6 -174.97(9) . . . . ?
C22 C17 C18 C19 3.71(16) . . . . ?
C22 C17 B1 C3 -47.25(13) . . . . ?
C22 C17 B1 C4 73.46(12) . . . . ?
C22 C17 B1 C11 -164.29(9) . . . . ?
B1 C4 C5 N1 -72.26(13) . . . . ?
B1 C11 C12 F1 5.18(18) . . . . ?
B1 C11 C12 C13 -175.20(11) . . . . ?
B1 C11 C16 F5 -5.50(14) . . . . ?
B1 C11 C16 C15 175.77(10) . . . . ?
B1 C17 C18 F6 0.86(16) . . . . ?
B1 C17 C18 C19 179.54(10) . . . . ?
B1 C17 C22 F10 -1.85(15) . . . . ?
B1 C17 C22 C21 -179.65(10) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 0 0.0607 -1.0040 -0.0091 0.0094 -0.0061 0.1437 -0.0003
1 0 0 0.0607 1.0040 0.0091 -0.0094 0.0061 -0.1437 0.0003
1 4 -8 0.1504 1.3797 4.2598 -8.4546 0.3561 0.0294 0.9340
2 0 -10 0.1534 1.5142 -0.4632 -9.7211 0.8042 0.0645 0.5909
-1 -8 4 0.1477 -0.6879 -7.9362 3.7157 0.2899 0.0219 -0.9568
-1 2 9 0.1121 -1.4583 1.9166 9.4887 -0.8928 -0.0714 -0.4448

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_compound13
_database_code_depnum_ccdc_archive 'CCDC 1502018'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;
_audit_creation_date             2014-11-28
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H17 B2 F20 P'
_chemical_formula_sum            'C36 H17 B2 F20 P'
_chemical_formula_weight         882.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H17 B2 F20 P'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4739(4)
_cell_length_b                   11.1509(5)
_cell_length_c                   17.5370(11)
_cell_angle_alpha                100.459(5)
_cell_angle_beta                 101.468(5)
_cell_angle_gamma                103.921(4)
_cell_volume                     1710.34(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14323
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      30.0510
_cell_measurement_theta_min      2.0230
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.2574
_exptl_crystal_size_mid          0.2111
_exptl_crystal_size_min          0.117
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33612
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.939
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   34.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8708   19.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega   55.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8708   19.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8708   57.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega    6.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8708   57.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8708   77.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega   -4.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8708   77.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  7 omega  -41.00   43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8708  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   -9.00   65.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8708  -99.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  9 omega  -47.00   63.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8708  -19.0000  -60.0000 110

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8708 -137.0000   61.0000 43

#__ type_ start__ end____ width___ exp.time_
 11 omega  -46.00   35.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       24.8708  -38.0000   60.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0684000000
_diffrn_orient_matrix_UB_12      0.0414044000
_diffrn_orient_matrix_UB_13      -0.0018182000
_diffrn_orient_matrix_UB_21      0.0225904000
_diffrn_orient_matrix_UB_22      0.0190455000
_diffrn_orient_matrix_UB_23      0.0424614000
_diffrn_orient_matrix_UB_31      0.0343519000
_diffrn_orient_matrix_UB_32      -0.0498604000
_diffrn_orient_matrix_UB_33      0.0007753000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8267
_reflns_number_total             9970
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.029
_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)+(0.0375P)²+0.8404P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0927
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
B1 B 0.09791(16) 0.01013(13) 0.25389(9) 0.0161(3) Uani 1 1 d . . . . .
B2 B 0.20098(17) 0.57927(13) 0.31189(9) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.24902(15) 0.09926(13) 0.13638(8) 0.0205(3) Uani 1 1 d . . . . .
H1A H 0.1926 0.0440 0.0844 0.025 Uiso 1 1 calc R U . . .
H1B H 0.3209 0.1716 0.1289 0.025 Uiso 1 1 calc R U . . .
C2 C 0.32819(16) 0.02656(14) 0.18955(9) 0.0229(3) Uani 1 1 d . . . . .
H2A H 0.3811 -0.0213 0.1597 0.028 Uiso 1 1 calc R U . . .
H2B H 0.4006 0.0860 0.2362 0.028 Uiso 1 1 calc R U . . .
C3 C 0.20753(16) -0.06447(13) 0.21574(8) 0.0204(3) Uani 1 1 d . . . . .
H3A H 0.2561 -0.1020 0.2554 0.024 Uiso 1 1 calc R U . . .
H3B H 0.1470 -0.1328 0.1698 0.024 Uiso 1 1 calc R U . . .
C4 C -0.07868(15) -0.07456(12) 0.22628(8) 0.0159(2) Uani 1 1 d . . . . .
C5 C -0.15254(15) -0.12197(12) 0.14524(8) 0.0178(2) Uani 1 1 d . . . . .
C6 C -0.30271(16) -0.18819(13) 0.11548(8) 0.0200(3) Uani 1 1 d . . . . .
C7 C -0.39059(15) -0.20941(13) 0.16835(8) 0.0209(3) Uani 1 1 d . . . . .
C8 C -0.32446(15) -0.16627(13) 0.24960(8) 0.0192(3) Uani 1 1 d . . . . .
C9 C -0.17179(15) -0.10378(12) 0.27659(7) 0.0163(2) Uani 1 1 d . . . . .
C10 C 0.15978(14) 0.08681(12) 0.34859(7) 0.0156(2) Uani 1 1 d . . . . .
C11 C 0.28397(15) 0.07990(12) 0.40354(8) 0.0184(2) Uani 1 1 d . . . . .
C12 C 0.33422(15) 0.15143(13) 0.48237(8) 0.0205(3) Uani 1 1 d . . . . .
C13 C 0.26424(16) 0.23901(13) 0.50946(8) 0.0204(3) Uani 1 1 d . . . . .
C14 C 0.14101(15) 0.25117(12) 0.45772(8) 0.0178(2) Uani 1 1 d . . . . .
C15 C 0.09156(14) 0.17455(12) 0.38110(7) 0.0159(2) Uani 1 1 d . . . . .
C16 C 0.22943(14) 0.30742(12) 0.25764(8) 0.0165(2) Uani 1 1 d . . . . .
H16A H 0.1688 0.3337 0.2923 0.020 Uiso 1 1 calc R U . . .
H16B H 0.3194 0.2997 0.2917 0.020 Uiso 1 1 calc R U . . .
C17 C 0.27658(15) 0.41318(12) 0.21497(8) 0.0167(2) Uani 1 1 d . . . . .
H17A H 0.1926 0.4105 0.1721 0.020 Uiso 1 1 calc R U . . .
H17B H 0.3582 0.4009 0.1917 0.020 Uiso 1 1 calc R U . . .
C18 C 0.32756(15) 0.54281(12) 0.27596(8) 0.0179(2) Uani 1 1 d . . . . .
H18A H 0.3681 0.6082 0.2501 0.021 Uiso 1 1 calc R U . . .
H18B H 0.4082 0.5421 0.3196 0.021 Uiso 1 1 calc R U . . .
C19 C 0.23240(14) 0.64339(12) 0.40314(8) 0.0170(2) Uani 1 1 d . . . . .
C20 C 0.31413(15) 0.60273(13) 0.46347(8) 0.0198(3) Uani 1 1 d . . . . .
C21 C 0.34821(16) 0.66286(15) 0.54371(8) 0.0244(3) Uani 1 1 d . . . . .
C22 C 0.30287(16) 0.76978(15) 0.56616(8) 0.0257(3) Uani 1 1 d . . . . .
C23 C 0.22208(16) 0.81388(13) 0.50878(9) 0.0234(3) Uani 1 1 d . . . . .
C24 C 0.18597(15) 0.74939(13) 0.42944(8) 0.0198(3) Uani 1 1 d . . . . .
C25 C 0.03894(15) 0.55576(12) 0.25634(8) 0.0179(2) Uani 1 1 d . . . . .
C26 C 0.01462(16) 0.57543(13) 0.17921(8) 0.0202(3) Uani 1 1 d . . . . .
C27 C -0.12723(18) 0.55843(14) 0.13115(9) 0.0254(3) Uani 1 1 d . . . . .
C28 C -0.25134(17) 0.51669(15) 0.15896(10) 0.0285(3) Uani 1 1 d . . . . .
C29 C -0.23404(17) 0.49335(16) 0.23416(10) 0.0286(3) Uani 1 1 d . . . . .
C30 C -0.09115(16) 0.51398(14) 0.28148(8) 0.0230(3) Uani 1 1 d . . . . .
C31 C -0.03488(15) 0.17713(12) 0.12965(7) 0.0167(2) Uani 1 1 d . . . . .
C32 C -0.02291(16) 0.21360(13) 0.05877(8) 0.0207(3) Uani 1 1 d . . . . .
H32 H 0.0663 0.2214 0.0430 0.025 Uiso 1 1 calc R U . . .
C33 C -0.14383(18) 0.23828(15) 0.01169(8) 0.0266(3) Uani 1 1 d . . . . .
H33 H -0.1352 0.2631 -0.0354 0.032 Uiso 1 1 calc R U . . .
C34 C -0.27723(18) 0.22610(16) 0.03461(9) 0.0289(3) Uani 1 1 d . . . . .
H34 H -0.3580 0.2427 0.0029 0.035 Uiso 1 1 calc R U . . .
C35 C -0.29051(17) 0.18920(15) 0.10482(9) 0.0261(3) Uani 1 1 d . . . . .
H35 H -0.3805 0.1803 0.1199 0.031 Uiso 1 1 calc R U . . .
C36 C -0.16944(15) 0.16543(13) 0.15278(8) 0.0200(3) Uani 1 1 d . . . . .
H36 H -0.1781 0.1418 0.2002 0.024 Uiso 1 1 calc R U . . .
F1 F -0.07575(9) -0.09988(8) 0.08921(5) 0.02268(17) Uani 1 1 d . . . . .
F2 F -0.36360(10) -0.22955(9) 0.03601(5) 0.02819(19) Uani 1 1 d . . . . .
F3 F -0.53790(10) -0.27122(9) 0.14142(5) 0.0298(2) Uani 1 1 d . . . . .
F4 F -0.40922(10) -0.18467(9) 0.30131(5) 0.02696(19) Uani 1 1 d . . . . .
F5 F -0.11680(9) -0.07028(7) 0.35659(4) 0.01961(16) Uani 1 1 d . . . . .
F6 F 0.36469(9) 0.00022(8) 0.38322(5) 0.02539(18) Uani 1 1 d . . . . .
F7 F 0.45107(9) 0.13471(9) 0.53231(5) 0.02777(19) Uani 1 1 d . . . . .
F8 F 0.31406(10) 0.31253(9) 0.58419(5) 0.0288(2) Uani 1 1 d . . . . .
F9 F 0.07272(10) 0.33793(8) 0.48210(5) 0.02353(17) Uani 1 1 d . . . . .
F10 F -0.03191(9) 0.19027(7) 0.33413(4) 0.01879(16) Uani 1 1 d . . . . .
F11 F 0.35889(10) 0.49799(8) 0.44458(5) 0.02619(19) Uani 1 1 d . . . . .
F12 F 0.42540(11) 0.61913(10) 0.59964(5) 0.0358(2) Uani 1 1 d . . . . .
F13 F 0.33714(11) 0.82971(10) 0.64360(5) 0.0379(2) Uani 1 1 d . . . . .
F14 F 0.17563(11) 0.91603(9) 0.53025(6) 0.0339(2) Uani 1 1 d . . . . .
F15 F 0.10374(10) 0.79422(8) 0.37583(5) 0.02596(18) Uani 1 1 d . . . . .
F16 F 0.13201(10) 0.61558(8) 0.14877(5) 0.02631(18) Uani 1 1 d . . . . .
F17 F -0.14319(12) 0.58091(10) 0.05789(6) 0.0369(2) Uani 1 1 d . . . . .
F18 F -0.38933(11) 0.49597(11) 0.11225(6) 0.0414(3) Uani 1 1 d . . . . .
F19 F -0.35586(11) 0.44876(12) 0.25991(6) 0.0449(3) Uani 1 1 d . . . . .
F20 F -0.08102(10) 0.48799(10) 0.35387(5) 0.0327(2) Uani 1 1 d . . . . .
P1 P 0.12433(4) 0.15066(3) 0.19344(2) 0.01422(7) 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
B1 C3 1.6456(19) . ?
B1 C4 1.636(2) . ?
B1 C10 1.6399(19) . ?
B1 P1 2.0401(15) . ?
B2 C18 1.563(2) . ?
B2 C19 1.566(2) . ?
B2 C25 1.579(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.542(2) . ?
C1 P1 1.8202(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.539(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.3939(18) . ?
C4 C9 1.3922(18) . ?
C5 C6 1.3787(19) . ?
C5 F1 1.3571(15) . ?
C6 C7 1.379(2) . ?
C6 F2 1.3441(15) . ?
C7 C8 1.3804(19) . ?
C7 F3 1.3427(15) . ?
C8 C9 1.3873(18) . ?
C8 F4 1.3368(15) . ?
C9 F5 1.3434(14) . ?
C10 C11 1.3923(17) . ?
C10 C15 1.3957(18) . ?
C11 C12 1.3889(19) . ?
C11 F6 1.3497(15) . ?
C12 C13 1.374(2) . ?
C12 F7 1.3418(15) . ?
C13 C14 1.3799(19) . ?
C13 F8 1.3380(15) . ?
C14 C15 1.3767(17) . ?
C14 F9 1.3411(15) . ?
C15 F10 1.3585(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.5331(18) . ?
C16 P1 1.8212(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5375(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.3935(18) . ?
C19 C24 1.3915(18) . ?
C20 C21 1.3807(19) . ?
C20 F11 1.3444(16) . ?
C21 C22 1.380(2) . ?
C21 F12 1.3397(17) . ?
C22 C23 1.376(2) . ?
C22 F13 1.3368(16) . ?
C23 C24 1.378(2) . ?
C23 F14 1.3359(16) . ?
C24 F15 1.3444(16) . ?
C25 C26 1.3926(19) . ?
C25 C30 1.394(2) . ?
C26 C27 1.386(2) . ?
C26 F16 1.3437(16) . ?
C27 C28 1.373(2) . ?
C27 F17 1.3394(17) . ?
C28 C29 1.376(2) . ?
C28 F18 1.3391(16) . ?
C29 C30 1.381(2) . ?
C29 F19 1.3401(18) . ?
C30 F20 1.3429(17) . ?
C31 C32 1.3931(18) . ?
C31 C36 1.3970(19) . ?
C31 P1 1.8102(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.3917(19) . ?
C36 H36 0.9300 . ?

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
C3 B1 P1 96.73(9) . . ?
C4 B1 C3 112.66(11) . . ?
C4 B1 C10 115.29(11) . . ?
C4 B1 P1 108.70(9) . . ?
C10 B1 C3 116.89(11) . . ?
C10 B1 P1 104.07(8) . . ?
C18 B2 C19 121.08(12) . . ?
C18 B2 C25 120.63(12) . . ?
C19 B2 C25 118.28(11) . . ?
H1A C1 H1B 109.1 . . ?
C2 C1 H1A 111.2 . . ?
C2 C1 H1B 111.2 . . ?
C2 C1 P1 103.00(9) . . ?
P1 C1 H1A 111.2 . . ?
P1 C1 H1B 111.2 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 C1 108.09(11) . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
B1 C3 H3A 109.3 . . ?
B1 C3 H3B 109.3 . . ?
C2 C3 B1 111.46(11) . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 B1 120.46(11) . . ?
C9 C4 B1 126.54(11) . . ?
C9 C4 C5 112.97(12) . . ?
C6 C5 C4 125.18(12) . . ?
F1 C5 C4 119.43(12) . . ?
F1 C5 C6 115.36(11) . . ?
C7 C6 C5 119.09(12) . . ?
F2 C6 C5 120.61(12) . . ?
F2 C6 C7 120.29(12) . . ?
C6 C7 C8 118.86(12) . . ?
F3 C7 C6 120.68(12) . . ?
F3 C7 C8 120.47(12) . . ?
C7 C8 C9 119.84(12) . . ?
F4 C8 C7 119.28(12) . . ?
F4 C8 C9 120.87(12) . . ?
C8 C9 C4 123.94(12) . . ?
F5 C9 C4 120.68(11) . . ?
F5 C9 C8 115.37(11) . . ?
C11 C10 B1 126.74(11) . . ?
C11 C10 C15 112.64(11) . . ?
C15 C10 B1 120.54(11) . . ?
C12 C11 C10 123.92(12) . . ?
F6 C11 C10 121.36(12) . . ?
F6 C11 C12 114.72(11) . . ?
C13 C12 C11 120.16(12) . . ?
F7 C12 C11 119.97(13) . . ?
F7 C12 C13 119.87(12) . . ?
C12 C13 C14 118.72(12) . . ?
F8 C13 C12 121.31(12) . . ?
F8 C13 C14 119.96(13) . . ?
C15 C14 C13 119.02(12) . . ?
F9 C14 C13 119.91(12) . . ?
F9 C14 C15 121.07(12) . . ?
C14 C15 C10 125.44(12) . . ?
F10 C15 C10 118.87(11) . . ?
F10 C15 C14 115.66(11) . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
C17 C16 P1 116.32(9) . . ?
P1 C16 H16A 108.2 . . ?
P1 C16 H16B 108.2 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
C16 C17 C18 109.12(10) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
B2 C18 H18A 108.6 . . ?
B2 C18 H18B 108.6 . . ?
C17 C18 B2 114.66(11) . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 B2 122.86(12) . . ?
C24 C19 B2 121.93(12) . . ?
C24 C19 C20 115.15(12) . . ?
C21 C20 C19 122.99(13) . . ?
F11 C20 C19 119.76(12) . . ?
F11 C20 C21 117.21(12) . . ?
C22 C21 C20 119.35(13) . . ?
F12 C21 C20 120.80(14) . . ?
F12 C21 C22 119.85(13) . . ?
C23 C22 C21 119.86(13) . . ?
F13 C22 C21 119.80(14) . . ?
F13 C22 C23 120.34(14) . . ?
C22 C23 C24 119.33(13) . . ?
F14 C23 C22 120.16(13) . . ?
F14 C23 C24 120.49(14) . . ?
C23 C24 C19 123.26(13) . . ?
F15 C24 C19 119.58(12) . . ?
F15 C24 C23 117.16(12) . . ?
C26 C25 B2 122.99(12) . . ?
C26 C25 C30 114.93(12) . . ?
C30 C25 B2 122.08(12) . . ?
C27 C26 C25 123.15(13) . . ?
F16 C26 C25 120.01(12) . . ?
F16 C26 C27 116.81(12) . . ?
C28 C27 C26 119.33(13) . . ?
F17 C27 C26 120.36(14) . . ?
F17 C27 C28 120.31(13) . . ?
C27 C28 C29 119.96(13) . . ?
F18 C28 C27 120.03(14) . . ?
F18 C28 C29 119.99(15) . . ?
C28 C29 C30 119.44(14) . . ?
F19 C29 C28 119.63(14) . . ?
F19 C29 C30 120.92(14) . . ?
C29 C30 C25 123.15(14) . . ?
F20 C30 C25 119.93(12) . . ?
F20 C30 C29 116.89(13) . . ?
C32 C31 C36 119.46(12) . . ?
C32 C31 P1 120.53(10) . . ?
C36 C31 P1 119.97(10) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.15(13) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.25(13) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.03(13) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.12(14) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.99(13) . . ?
C35 C36 H36 120.0 . . ?
C1 P1 B1 98.06(6) . . ?
C1 P1 C16 106.54(6) . . ?
C16 P1 B1 113.54(6) . . ?
C31 P1 B1 121.59(6) . . ?
C31 P1 C1 111.79(6) . . ?
C31 P1 C16 104.55(6) . . ?

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
B1 C4 C5 C6 -176.26(12) . . . . ?
B1 C4 C5 F1 1.55(18) . . . . ?
B1 C4 C9 C8 173.87(12) . . . . ?
B1 C4 C9 F5 -5.24(19) . . . . ?
B1 C10 C11 C12 177.29(13) . . . . ?
B1 C10 C11 F6 -3.3(2) . . . . ?
B1 C10 C15 C14 -174.68(12) . . . . ?
B1 C10 C15 F10 3.53(18) . . . . ?
B2 C19 C20 C21 176.78(13) . . . . ?
B2 C19 C20 F11 -5.5(2) . . . . ?
B2 C19 C24 C23 -174.73(13) . . . . ?
B2 C19 C24 F15 4.15(19) . . . . ?
B2 C25 C26 C27 -178.07(13) . . . . ?
B2 C25 C26 F16 0.37(19) . . . . ?
B2 C25 C30 C29 179.67(14) . . . . ?
B2 C25 C30 F20 -2.5(2) . . . . ?
C1 C2 C3 B1 -50.78(15) . . . . ?
C2 C1 P1 B1 -26.60(10) . . . . ?
C2 C1 P1 C16 90.97(10) . . . . ?
C2 C1 P1 C31 -155.39(9) . . . . ?
C3 B1 C4 C5 -55.80(16) . . . . ?
C3 B1 C4 C9 126.53(13) . . . . ?
C3 B1 C10 C11 -10.63(19) . . . . ?
C3 B1 C10 C15 165.89(12) . . . . ?
C4 B1 C3 C2 140.07(12) . . . . ?
C4 B1 C10 C11 125.20(14) . . . . ?
C4 B1 C10 C15 -58.28(16) . . . . ?
C4 C5 C6 C7 0.9(2) . . . . ?
C4 C5 C6 F2 179.70(12) . . . . ?
C5 C4 C9 C8 -3.95(18) . . . . ?
C5 C4 C9 F5 176.93(11) . . . . ?
C5 C6 C7 C8 -1.6(2) . . . . ?
C5 C6 C7 F3 178.60(12) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C6 C7 C8 F4 178.98(12) . . . . ?
C7 C8 C9 C4 3.5(2) . . . . ?
C7 C8 C9 F5 -177.29(12) . . . . ?
C9 C4 C5 C6 1.71(19) . . . . ?
C9 C4 C5 F1 179.52(11) . . . . ?
C10 B1 C3 C2 -82.99(14) . . . . ?
C10 B1 C4 C5 166.53(11) . . . . ?
C10 B1 C4 C9 -11.15(18) . . . . ?
C10 C11 C12 C13 -2.7(2) . . . . ?
C10 C11 C12 F7 177.08(12) . . . . ?
C11 C10 C15 C14 2.30(19) . . . . ?
C11 C10 C15 F10 -179.49(11) . . . . ?
C11 C12 C13 C14 2.0(2) . . . . ?
C11 C12 C13 F8 -177.39(12) . . . . ?
C12 C13 C14 C15 0.58(19) . . . . ?
C12 C13 C14 F9 -178.51(12) . . . . ?
C13 C14 C15 C10 -2.9(2) . . . . ?
C13 C14 C15 F10 178.81(11) . . . . ?
C15 C10 C11 C12 0.54(19) . . . . ?
C15 C10 C11 F6 179.95(11) . . . . ?
C16 C17 C18 B2 -64.91(14) . . . . ?
C17 C16 P1 B1 170.01(9) . . . . ?
C17 C16 P1 C1 63.22(11) . . . . ?
C17 C16 P1 C31 -55.28(11) . . . . ?
C18 B2 C19 C20 -43.66(19) . . . . ?
C18 B2 C19 C24 133.34(14) . . . . ?
C18 B2 C25 C26 -38.84(19) . . . . ?
C18 B2 C25 C30 141.47(13) . . . . ?
C19 B2 C18 C17 138.68(12) . . . . ?
C19 B2 C25 C26 139.47(13) . . . . ?
C19 B2 C25 C30 -40.22(18) . . . . ?
C19 C20 C21 C22 -1.4(2) . . . . ?
C19 C20 C21 F12 179.08(13) . . . . ?
C20 C19 C24 C23 2.5(2) . . . . ?
C20 C19 C24 F15 -178.63(12) . . . . ?
C20 C21 C22 C23 1.2(2) . . . . ?
C20 C21 C22 F13 -179.07(13) . . . . ?
C21 C22 C23 C24 0.8(2) . . . . ?
C21 C22 C23 F14 178.85(13) . . . . ?
C22 C23 C24 C19 -2.7(2) . . . . ?
C22 C23 C24 F15 178.38(13) . . . . ?
C24 C19 C20 C21 -0.4(2) . . . . ?
C24 C19 C20 F11 177.30(12) . . . . ?
C25 B2 C18 C17 -43.05(17) . . . . ?
C25 B2 C19 C20 138.04(13) . . . . ?
C25 B2 C19 C24 -44.96(18) . . . . ?
C25 C26 C27 C28 -2.0(2) . . . . ?
C25 C26 C27 F17 178.90(13) . . . . ?
C26 C25 C30 C29 0.0(2) . . . . ?
C26 C25 C30 F20 177.83(12) . . . . ?
C26 C27 C28 C29 0.6(2) . . . . ?
C26 C27 C28 F18 -177.90(13) . . . . ?
C27 C28 C29 C30 0.9(2) . . . . ?
C27 C28 C29 F19 -177.89(14) . . . . ?
C28 C29 C30 C25 -1.2(2) . . . . ?
C28 C29 C30 F20 -179.13(14) . . . . ?
C30 C25 C26 C27 1.6(2) . . . . ?
C30 C25 C26 F16 -179.92(12) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
C32 C31 C36 C35 0.5(2) . . . . ?
C32 C31 P1 B1 -143.56(10) . . . . ?
C32 C31 P1 C1 -28.52(13) . . . . ?
C32 C31 P1 C16 86.34(12) . . . . ?
C32 C33 C34 C35 0.0(2) . . . . ?
C33 C34 C35 C36 0.6(2) . . . . ?
C34 C35 C36 C31 -0.8(2) . . . . ?
C36 C31 C32 C33 0.1(2) . . . . ?
C36 C31 P1 B1 38.73(13) . . . . ?
C36 C31 P1 C1 153.77(11) . . . . ?
C36 C31 P1 C16 -91.37(11) . . . . ?
F1 C5 C6 C7 -176.95(12) . . . . ?
F1 C5 C6 F2 1.81(19) . . . . ?
F2 C6 C7 C8 179.68(12) . . . . ?
F2 C6 C7 F3 -0.2(2) . . . . ?
F3 C7 C8 C9 179.29(12) . . . . ?
F3 C7 C8 F4 -1.2(2) . . . . ?
F4 C8 C9 C4 -175.97(12) . . . . ?
F4 C8 C9 F5 3.19(18) . . . . ?
F6 C11 C12 C13 177.87(12) . . . . ?
F6 C11 C12 F7 -2.36(18) . . . . ?
F7 C12 C13 C14 -177.73(12) . . . . ?
F7 C12 C13 F8 2.8(2) . . . . ?
F8 C13 C14 C15 -179.98(12) . . . . ?
F8 C13 C14 F9 0.94(19) . . . . ?
F9 C14 C15 C10 176.14(12) . . . . ?
F9 C14 C15 F10 -2.11(18) . . . . ?
F11 C20 C21 C22 -179.15(13) . . . . ?
F11 C20 C21 F12 1.3(2) . . . . ?
F12 C21 C22 C23 -179.26(13) . . . . ?
F12 C21 C22 F13 0.5(2) . . . . ?
F13 C22 C23 C24 -178.97(13) . . . . ?
F13 C22 C23 F14 -0.9(2) . . . . ?
F14 C23 C24 C19 179.20(13) . . . . ?
F14 C23 C24 F15 0.3(2) . . . . ?
F16 C26 C27 C28 179.54(13) . . . . ?
F16 C26 C27 F17 0.4(2) . . . . ?
F17 C27 C28 C29 179.75(14) . . . . ?
F17 C27 C28 F18 1.2(2) . . . . ?
F18 C28 C29 C30 179.41(14) . . . . ?
F18 C28 C29 F19 0.6(2) . . . . ?
F19 C29 C30 C25 177.57(14) . . . . ?
F19 C29 C30 F20 -0.4(2) . . . . ?
P1 B1 C3 C2 26.54(12) . . . . ?
P1 B1 C4 C5 50.18(14) . . . . ?
P1 B1 C4 C9 -127.49(12) . . . . ?
P1 B1 C10 C11 -115.85(12) . . . . ?
P1 B1 C10 C15 60.67(13) . . . . ?
P1 C1 C2 C3 47.13(12) . . . . ?
P1 C16 C17 C18 166.01(9) . . . . ?
P1 C31 C32 C33 -177.61(11) . . . . ?
P1 C31 C36 C35 178.23(11) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.0585 0.0008 0.0003 1.0000 -0.0018 0.0425 0.0008
0 0 -1 0.0585 -0.0008 -0.0003 -1.0000 0.0018 -0.0425 -0.0008
-1 -15 11 0.1217 -0.9034 -14.6399 10.8909 -0.6878 0.1632 0.7074
-13 4 9 0.0850 -13.0772 4.0405 9.3674 -0.7442 0.1793 -0.6434
1 15 -11 0.1008 1.1775 14.5249 -11.0664 0.7021 -0.1667 -0.6923
13 -3 -10 0.0941 13.0206 -2.8614 -10.1244 0.7905 -0.1903 0.5821
5 1 2 0.0948 4.9969 1.0147 1.9894 0.3802 0.2167 0.1226
4 -4 5 0.1341 4.0068 -3.9892 4.9891 0.0998 0.2264 0.3404
-2 5 3 0.1201 -2.0033 4.9976 3.0071 0.0644 0.1776 -0.3157

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_compound16
_database_code_depnum_ccdc_archive 'CCDC 1502019'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;
_audit_creation_date             2015-01-13
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H21 B2 F20 P'
_chemical_formula_sum            'C34 H21 B2 F20 P'
_chemical_formula_weight         862.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H21 B2 F20 P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   11.41974(6)
_cell_length_b                   16.58989(9)
_cell_length_c                   18.01391(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.6247(6)
_cell_angle_gamma                90
_cell_volume                     3411.41(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    63752
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.0890
_cell_measurement_theta_min      3.5380
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.2518
_exptl_crystal_size_mid          0.1621
_exptl_crystal_size_min          0.0971
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            120241
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.995
_diffrn_reflns_theta_min         3.623
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -116.00   -5.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000  -30.0000 111

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00  -18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00  114.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
  8 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega   57.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 11 omega   18.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 13 omega   57.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   57.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega   31.00  109.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
 17 omega   84.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   64.0000  142.0614 94

#__ type_ start__ end____ width___ exp.time_
 18 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
 19 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00   99.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 21 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00  122.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
 24 omega   82.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   74.0000   50.8391 96

#__ type_ start__ end____ width___ exp.time_
 25 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   59.0000  -51.7555 93

#__ type_ start__ end____ width___ exp.time_
 26 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 27 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 28 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   76.0000  -49.4695 97

#__ type_ start__ end____ width___ exp.time_
 29 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 30 omega   41.00   99.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 31 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 34 omega   31.00  109.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
 36 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 37 omega   82.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.0000  -11.3281 96

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 39 omega   89.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
 40 omega   87.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   54.0000  -99.3459 91

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 42 omega   41.00  122.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
 43 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
 44 omega   31.00  109.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 45 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 46 omega   31.00  109.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 47 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
 48 omega   84.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   66.0000  127.7944 94

#__ type_ start__ end____ width___ exp.time_
 49 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 50 omega   31.00  109.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 51 omega   85.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
 52 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 53 omega   82.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   74.0000  177.8727 96

#__ type_ start__ end____ width___ exp.time_
 54 omega   82.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   72.0000  172.8380 96

#__ type_ start__ end____ width___ exp.time_
 55 omega   87.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   51.0000  -18.0957 91

#__ type_ start__ end____ width___ exp.time_
 56 omega  -50.00   33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
 57 omega -110.00   -8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 58 omega   23.00  114.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 59 omega   23.00  114.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 60 omega   18.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 61 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 62 omega   23.00  114.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 63 omega   13.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -150.0000 102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0611979000
_diffrn_orient_matrix_UB_12      0.0810985000
_diffrn_orient_matrix_UB_13      0.0141632000
_diffrn_orient_matrix_UB_21      -0.1201614000
_diffrn_orient_matrix_UB_22      -0.0419911000
_diffrn_orient_matrix_UB_23      -0.0063793000
_diffrn_orient_matrix_UB_31      0.0050738000
_diffrn_orient_matrix_UB_32      -0.0168046000
_diffrn_orient_matrix_UB_33      0.0841455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6371
_reflns_number_total             6702
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXD, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.037
_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)+(0.0398P)²+1.7619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
P1 P 0.11517(3) 0.44652(2) 0.76425(2) 0.02184(8) Uani 1 1 d . . . . .
F1 F -0.04009(7) 0.31256(5) 0.84374(4) 0.03059(18) Uani 1 1 d . . . . .
F2 F -0.19446(9) 0.19431(6) 0.81460(5) 0.0431(2) Uani 1 1 d . . . . .
F3 F -0.15207(10) 0.08332(6) 0.70772(5) 0.0464(2) Uani 1 1 d . . . . .
F4 F 0.04948(9) 0.09402(6) 0.62922(5) 0.0441(2) Uani 1 1 d . . . . .
F5 F 0.20493(8) 0.20927(6) 0.65900(5) 0.0374(2) Uani 1 1 d . . . . .
F6 F 0.24800(8) 0.17704(5) 0.83455(5) 0.0338(2) Uani 1 1 d . . . . .
F7 F 0.32913(8) 0.13567(5) 0.96807(5) 0.03394(19) Uani 1 1 d . . . . .
F8 F 0.36339(9) 0.24856(6) 1.07605(5) 0.0440(2) Uani 1 1 d . . . . .
F9 F 0.31622(9) 0.40628(6) 1.04462(5) 0.0441(2) Uani 1 1 d . . . . .
F10 F 0.23782(8) 0.45036(5) 0.91123(5) 0.0346(2) Uani 1 1 d . . . . .
F11 F 0.12587(9) 0.55968(5) 1.02999(5) 0.0384(2) Uani 1 1 d . . . . .
F12 F 0.32091(10) 0.55491(6) 1.11333(5) 0.0484(3) Uani 1 1 d . . . . .
F13 F 0.46558(9) 0.68467(6) 1.12164(6) 0.0483(3) Uani 1 1 d . . . . .
F14 F 0.40775(8) 0.82154(6) 1.04735(5) 0.0417(2) Uani 1 1 d . . . . .
F15 F 0.20708(7) 0.83225(5) 0.96993(5) 0.03149(19) Uani 1 1 d . . . . .
F16 F -0.00554(8) 0.82620(5) 1.05841(5) 0.0365(2) Uani 1 1 d . . . . .
F17 F -0.10649(8) 0.96892(6) 1.03000(6) 0.0453(2) Uani 1 1 d . . . . .
F18 F -0.16722(9) 1.01062(6) 0.88824(7) 0.0526(3) Uani 1 1 d . . . . .
F19 F -0.14156(8) 0.90185(7) 0.77594(6) 0.0485(3) Uani 1 1 d . . . . .
F20 F -0.05463(8) 0.75607(6) 0.80471(5) 0.0382(2) Uani 1 1 d . . . . .
C1 C 0.25319(12) 0.49928(9) 0.74782(8) 0.0289(3) Uani 1 1 d . . . . .
H1A H 0.2507 0.5246 0.6993 0.035 Uiso 1 1 calc R U . . .
H1B H 0.2669 0.5406 0.7851 0.035 Uiso 1 1 calc R U . . .
C2 C 0.35127(12) 0.43504(10) 0.75236(9) 0.0328(3) Uani 1 1 d . . . . .
H2A H 0.4131 0.4494 0.7190 0.039 Uiso 1 1 calc R U . . .
H2B H 0.3845 0.4330 0.8025 0.039 Uiso 1 1 calc R U . . .
C3 C 0.30095(12) 0.35200(9) 0.73081(8) 0.0300(3) Uani 1 1 d . . . . .
H3A H 0.3589 0.3104 0.7408 0.036 Uiso 1 1 calc R U . . .
H3B H 0.2801 0.3509 0.6782 0.036 Uiso 1 1 calc R U . . .
C4 C 0.09042(12) 0.26679(8) 0.75358(7) 0.0244(3) Uani 1 1 d . . . . .
C5 C -0.01371(13) 0.25801(8) 0.79056(7) 0.0261(3) Uani 1 1 d . . . . .
C6 C -0.09514(14) 0.19815(9) 0.77666(8) 0.0310(3) Uani 1 1 d . . . . .
C7 C -0.07400(15) 0.14177(9) 0.72211(8) 0.0333(3) Uani 1 1 d . . . . .
C8 C 0.02707(14) 0.14788(9) 0.68295(8) 0.0323(3) Uani 1 1 d . . . . .
C9 C 0.10617(13) 0.20907(9) 0.69896(8) 0.0281(3) Uani 1 1 d . . . . .
C10 C 0.22975(11) 0.31593(8) 0.86581(7) 0.0243(3) Uani 1 1 d . . . . .
C11 C 0.25946(12) 0.23695(8) 0.88513(8) 0.0253(3) Uani 1 1 d . . . . .
C12 C 0.30356(12) 0.21342(9) 0.95388(8) 0.0274(3) Uani 1 1 d . . . . .
C13 C 0.32166(13) 0.27031(9) 1.00848(8) 0.0309(3) Uani 1 1 d . . . . .
C14 C 0.29733(13) 0.34963(9) 0.99276(8) 0.0312(3) Uani 1 1 d . . . . .
C15 C 0.25395(12) 0.37020(8) 0.92260(8) 0.0273(3) Uani 1 1 d . . . . .
C16 C 0.02990(12) 0.49702(8) 0.83569(8) 0.0257(3) Uani 1 1 d . . . . .
H16A H -0.0511 0.4999 0.8182 0.031 Uiso 1 1 calc R U . . .
H16B H 0.0323 0.4638 0.8800 0.031 Uiso 1 1 calc R U . . .
C17 C 0.07038(12) 0.58228(8) 0.85719(8) 0.0268(3) Uani 1 1 d . . . . .
H17A H 0.0769 0.6146 0.8126 0.032 Uiso 1 1 calc R U . . .
H17B H 0.1472 0.5794 0.8814 0.032 Uiso 1 1 calc R U . . .
C18 C -0.01620(12) 0.62322(9) 0.90996(9) 0.0321(3) Uani 1 1 d . . . . .
H18A H -0.0370 0.5854 0.9485 0.039 Uiso 1 1 calc R U . . .
H18B H -0.0873 0.6374 0.8822 0.039 Uiso 1 1 calc R U . . .
C19 C 0.15386(12) 0.69667(8) 0.99542(8) 0.0270(3) Uani 1 1 d . . . . .
C20 C 0.19164(14) 0.62693(9) 1.03286(8) 0.0306(3) Uani 1 1 d . . . . .
C21 C 0.29312(15) 0.62226(9) 1.07610(8) 0.0349(3) Uani 1 1 d . . . . .
C22 C 0.36612(14) 0.68809(10) 1.08080(8) 0.0351(3) Uani 1 1 d . . . . .
C23 C 0.33566(13) 0.75773(9) 1.04360(8) 0.0318(3) Uani 1 1 d . . . . .
C24 C 0.23135(13) 0.76159(8) 1.00334(8) 0.0273(3) Uani 1 1 d . . . . .
C25 C -0.02428(12) 0.78500(9) 0.93288(8) 0.0279(3) Uani 1 1 d . . . . .
C26 C -0.04024(13) 0.84248(9) 0.98803(9) 0.0302(3) Uani 1 1 d . . . . .
C27 C -0.09060(13) 0.91652(9) 0.97457(10) 0.0350(3) Uani 1 1 d . . . . .
C28 C -0.12327(13) 0.93736(9) 0.90257(11) 0.0377(4) Uani 1 1 d . . . . .
C29 C -0.11051(13) 0.88239(10) 0.84618(9) 0.0359(3) Uani 1 1 d . . . . .
C30 C -0.06463(12) 0.80736(9) 0.86206(9) 0.0314(3) Uani 1 1 d . . . . .
C31 C 0.02362(12) 0.45857(9) 0.67748(8) 0.0274(3) Uani 1 1 d . . . . .
C32 C -0.00272(14) 0.54875(9) 0.66610(9) 0.0349(3) Uani 1 1 d . . . . .
H32A H -0.0483 0.5681 0.7064 0.052 Uiso 1 1 calc R U . . .
H32B H -0.0459 0.5562 0.6201 0.052 Uiso 1 1 calc R U . . .
H32C H 0.0695 0.5782 0.6648 0.052 Uiso 1 1 calc R U . . .
C33 C -0.09293(13) 0.41358(9) 0.68334(9) 0.0319(3) Uani 1 1 d . . . . .
H33A H -0.0783 0.3567 0.6869 0.048 Uiso 1 1 calc R U . . .
H33B H -0.1412 0.4244 0.6400 0.048 Uiso 1 1 calc R U . . .
H33C H -0.1323 0.4315 0.7268 0.048 Uiso 1 1 calc R U . . .
C34 C 0.08725(14) 0.42595(10) 0.60992(8) 0.0363(3) Uani 1 1 d . . . . .
H34A H 0.1601 0.4541 0.6050 0.054 Uiso 1 1 calc R U . . .
H34B H 0.0392 0.4339 0.5660 0.054 Uiso 1 1 calc R U . . .
H34C H 0.1023 0.3694 0.6165 0.054 Uiso 1 1 calc R U . . .
B1 B 0.18480(13) 0.33584(9) 0.77973(8) 0.0242(3) Uani 1 1 d . . . . .
B2 B 0.03715(14) 0.70106(10) 0.94691(9) 0.0283(3) 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 C1 1.8342(14) . ?
P1 C16 1.8377(14) . ?
P1 C31 1.8664(14) . ?
P1 B1 2.0173(16) . ?
F1 C5 1.3578(15) . ?
F2 C6 1.3423(18) . ?
F3 C7 1.3376(17) . ?
F4 C8 1.3471(16) . ?
F5 C9 1.3550(17) . ?
F6 C11 1.3521(16) . ?
F7 C12 1.3453(16) . ?
F8 C13 1.3437(16) . ?
F9 C14 1.3383(17) . ?
F10 C15 1.3573(16) . ?
F11 C20 1.3450(17) . ?
F12 C21 1.3368(18) . ?
F13 C22 1.3369(18) . ?
F14 C23 1.3416(17) . ?
F15 C24 1.3430(16) . ?
F16 C26 1.3449(18) . ?
F17 C27 1.3401(18) . ?
F18 C28 1.3373(18) . ?
F19 C29 1.3437(19) . ?
F20 C30 1.3457(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.546(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.538(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 B1 1.635(2) . ?
C4 C5 1.387(2) . ?
C4 C9 1.3883(19) . ?
C4 B1 1.633(2) . ?
C5 C6 1.379(2) . ?
C6 C7 1.383(2) . ?
C7 C8 1.373(2) . ?
C8 C9 1.384(2) . ?
C10 C11 1.3952(19) . ?
C10 C15 1.3847(19) . ?
C10 B1 1.6529(19) . ?
C11 C12 1.3800(19) . ?
C12 C13 1.375(2) . ?
C13 C14 1.373(2) . ?
C14 C15 1.387(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.5344(18) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5477(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 B2 1.568(2) . ?
C19 C20 1.401(2) . ?
C19 C24 1.399(2) . ?
C19 B2 1.575(2) . ?
C20 C21 1.380(2) . ?
C21 C22 1.375(2) . ?
C22 C23 1.375(2) . ?
C23 C24 1.378(2) . ?
C25 C26 1.393(2) . ?
C25 C30 1.394(2) . ?
C25 B2 1.577(2) . ?
C26 C27 1.375(2) . ?
C27 C28 1.383(3) . ?
C28 C29 1.376(2) . ?
C29 C30 1.377(2) . ?
C31 C32 1.5386(19) . ?
C31 C33 1.532(2) . ?
C31 C34 1.534(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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 C16 111.73(7) . . ?
C1 P1 C31 106.10(7) . . ?
C1 P1 B1 96.86(7) . . ?
C16 P1 C31 104.02(6) . . ?
C16 P1 B1 122.20(6) . . ?
C31 P1 B1 114.99(6) . . ?
P1 C1 H1A 110.4 . . ?
P1 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 P1 106.68(10) . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.82(11) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C2 C3 B1 108.29(11) . . ?
H3A C3 H3B 108.4 . . ?
B1 C3 H3A 110.0 . . ?
B1 C3 H3B 110.0 . . ?
C5 C4 C9 113.46(13) . . ?
C5 C4 B1 120.19(12) . . ?
C9 C4 B1 126.19(13) . . ?
F1 C5 C4 118.64(12) . . ?
F1 C5 C6 116.50(13) . . ?
C6 C5 C4 124.85(13) . . ?
F2 C6 C5 121.14(13) . . ?
F2 C6 C7 119.79(13) . . ?
C5 C6 C7 119.07(14) . . ?
F3 C7 C6 119.95(15) . . ?
F3 C7 C8 121.28(14) . . ?
C8 C7 C6 118.76(14) . . ?
F4 C8 C7 119.97(14) . . ?
F4 C8 C9 120.00(14) . . ?
C7 C8 C9 120.03(13) . . ?
F5 C9 C4 120.09(13) . . ?
F5 C9 C8 116.06(12) . . ?
C8 C9 C4 123.83(14) . . ?
C11 C10 B1 119.25(12) . . ?
C15 C10 C11 112.60(12) . . ?
C15 C10 B1 127.83(12) . . ?
F6 C11 C10 120.26(12) . . ?
F6 C11 C12 115.01(12) . . ?
C12 C11 C10 124.72(13) . . ?
F7 C12 C11 120.89(13) . . ?
F7 C12 C13 119.67(12) . . ?
C13 C12 C11 119.44(13) . . ?
F8 C13 C12 120.40(13) . . ?
F8 C13 C14 120.57(13) . . ?
C14 C13 C12 119.02(13) . . ?
F9 C14 C13 120.10(13) . . ?
F9 C14 C15 120.64(14) . . ?
C13 C14 C15 119.26(13) . . ?
F10 C15 C10 120.14(12) . . ?
F10 C15 C14 114.96(12) . . ?
C10 C15 C14 124.88(13) . . ?
P1 C16 H16A 108.3 . . ?
P1 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 P1 115.80(9) . . ?
C17 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.49(11) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 B2 112.01(11) . . ?
H18A C18 H18B 107.9 . . ?
B2 C18 H18A 109.2 . . ?
B2 C18 H18B 109.2 . . ?
C20 C19 B2 123.33(13) . . ?
C24 C19 C20 113.67(13) . . ?
C24 C19 B2 122.96(13) . . ?
F11 C20 C19 120.16(14) . . ?
F11 C20 C21 115.74(13) . . ?
C21 C20 C19 124.07(14) . . ?
F12 C21 C20 120.91(15) . . ?
F12 C21 C22 119.87(15) . . ?
C22 C21 C20 119.22(14) . . ?
F13 C22 C21 120.29(14) . . ?
F13 C22 C23 120.19(15) . . ?
C21 C22 C23 119.52(14) . . ?
F14 C23 C22 119.47(14) . . ?
F14 C23 C24 120.64(14) . . ?
C22 C23 C24 119.89(14) . . ?
F15 C24 C19 120.30(13) . . ?
F15 C24 C23 116.15(12) . . ?
C23 C24 C19 123.54(14) . . ?
C26 C25 C30 115.09(14) . . ?
C26 C25 B2 123.85(14) . . ?
C30 C25 B2 121.04(13) . . ?
F16 C26 C25 119.59(13) . . ?
F16 C26 C27 117.15(13) . . ?
C27 C26 C25 123.26(15) . . ?
F17 C27 C26 120.86(15) . . ?
F17 C27 C28 119.86(14) . . ?
C26 C27 C28 119.27(15) . . ?
F18 C28 C27 119.87(16) . . ?
F18 C28 C29 120.45(16) . . ?
C29 C28 C27 119.68(14) . . ?
F19 C29 C28 120.36(15) . . ?
F19 C29 C30 120.09(15) . . ?
C28 C29 C30 119.56(15) . . ?
F20 C30 C25 120.08(14) . . ?
F20 C30 C29 116.87(14) . . ?
C29 C30 C25 122.97(14) . . ?
C32 C31 P1 108.57(10) . . ?
C33 C31 P1 110.93(10) . . ?
C33 C31 C32 108.42(12) . . ?
C33 C31 C34 108.35(12) . . ?
C34 C31 P1 111.10(10) . . ?
C34 C31 C32 109.42(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 B1 P1 95.67(9) . . ?
C3 B1 C10 107.65(11) . . ?
C4 B1 P1 110.14(9) . . ?
C4 B1 C3 119.90(12) . . ?
C4 B1 C10 108.38(11) . . ?
C10 B1 P1 114.97(9) . . ?
C18 B2 C19 120.67(13) . . ?
C18 B2 C25 119.58(13) . . ?
C19 B2 C25 119.71(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 27.34(15) . . . . ?
P1 C16 C17 C18 172.75(10) . . . . ?
F1 C5 C6 F2 -0.6(2) . . . . ?
F1 C5 C6 C7 178.80(13) . . . . ?
F2 C6 C7 F3 -0.5(2) . . . . ?
F2 C6 C7 C8 178.66(13) . . . . ?
F3 C7 C8 F4 -0.5(2) . . . . ?
F3 C7 C8 C9 179.89(13) . . . . ?
F4 C8 C9 F5 -1.35(19) . . . . ?
F4 C8 C9 C4 -179.65(13) . . . . ?
F6 C11 C12 F7 -1.78(19) . . . . ?
F6 C11 C12 C13 178.15(13) . . . . ?
F7 C12 C13 F8 -0.8(2) . . . . ?
F7 C12 C13 C14 178.74(13) . . . . ?
F8 C13 C14 F9 0.7(2) . . . . ?
F8 C13 C14 C15 -179.78(14) . . . . ?
F9 C14 C15 F10 2.5(2) . . . . ?
F9 C14 C15 C10 -178.86(14) . . . . ?
F11 C20 C21 F12 -1.3(2) . . . . ?
F11 C20 C21 C22 178.86(13) . . . . ?
F12 C21 C22 F13 0.9(2) . . . . ?
F12 C21 C22 C23 -178.61(14) . . . . ?
F13 C22 C23 F14 1.4(2) . . . . ?
F13 C22 C23 C24 -178.13(13) . . . . ?
F14 C23 C24 F15 -0.9(2) . . . . ?
F14 C23 C24 C19 178.13(13) . . . . ?
F16 C26 C27 F17 -1.6(2) . . . . ?
F16 C26 C27 C28 177.33(13) . . . . ?
F17 C27 C28 F18 2.1(2) . . . . ?
F17 C27 C28 C29 -177.79(13) . . . . ?
F18 C28 C29 F19 0.3(2) . . . . ?
F18 C28 C29 C30 179.75(13) . . . . ?
F19 C29 C30 F20 -0.8(2) . . . . ?
F19 C29 C30 C25 176.09(13) . . . . ?
C1 P1 C16 C17 13.15(13) . . . . ?
C1 P1 C31 C32 -63.38(12) . . . . ?
C1 P1 C31 C33 177.59(10) . . . . ?
C1 P1 C31 C34 57.00(12) . . . . ?
C1 C2 C3 B1 -50.99(15) . . . . ?
C2 C3 B1 P1 44.97(11) . . . . ?
C2 C3 B1 C4 162.11(12) . . . . ?
C2 C3 B1 C10 -73.51(14) . . . . ?
C4 C5 C6 F2 -179.40(13) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 C4 C9 F5 -178.92(12) . . . . ?
C5 C4 C9 C8 -0.7(2) . . . . ?
C5 C4 B1 P1 -64.36(14) . . . . ?
C5 C4 B1 C3 -173.77(12) . . . . ?
C5 C4 B1 C10 62.20(15) . . . . ?
C5 C6 C7 F3 -179.87(13) . . . . ?
C5 C6 C7 C8 -0.7(2) . . . . ?
C6 C7 C8 F4 -179.62(13) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C7 C8 C9 F5 178.29(12) . . . . ?
C7 C8 C9 C4 0.0(2) . . . . ?
C9 C4 C5 F1 -178.11(11) . . . . ?
C9 C4 C5 C6 0.7(2) . . . . ?
C9 C4 B1 P1 120.55(13) . . . . ?
C9 C4 B1 C3 11.1(2) . . . . ?
C9 C4 B1 C10 -112.88(14) . . . . ?
C10 C11 C12 F7 179.48(13) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C11 C10 C15 F10 175.46(12) . . . . ?
C11 C10 C15 C14 -3.1(2) . . . . ?
C11 C10 B1 P1 168.56(10) . . . . ?
C11 C10 B1 C3 -86.21(15) . . . . ?
C11 C10 B1 C4 44.85(16) . . . . ?
C11 C12 C13 F8 179.31(13) . . . . ?
C11 C12 C13 C14 -1.2(2) . . . . ?
C12 C13 C14 F9 -178.81(14) . . . . ?
C12 C13 C14 C15 0.7(2) . . . . ?
C13 C14 C15 F10 -177.03(13) . . . . ?
C13 C14 C15 C10 1.6(2) . . . . ?
C15 C10 C11 F6 -176.08(12) . . . . ?
C15 C10 C11 C12 2.6(2) . . . . ?
C15 C10 B1 P1 -18.46(18) . . . . ?
C15 C10 B1 C3 86.76(16) . . . . ?
C15 C10 B1 C4 -142.17(14) . . . . ?
C16 P1 C1 C2 129.69(10) . . . . ?
C16 P1 C31 C32 54.61(11) . . . . ?
C16 P1 C31 C33 -64.42(11) . . . . ?
C16 P1 C31 C34 174.99(11) . . . . ?
C16 C17 C18 B2 166.75(13) . . . . ?
C17 C18 B2 C19 -58.56(18) . . . . ?
C17 C18 B2 C25 119.19(14) . . . . ?
C19 C20 C21 F12 176.59(13) . . . . ?
C19 C20 C21 C22 -3.3(2) . . . . ?
C20 C19 C24 F15 179.42(12) . . . . ?
C20 C19 C24 C23 0.5(2) . . . . ?
C20 C19 B2 C18 -26.1(2) . . . . ?
C20 C19 B2 C25 156.17(13) . . . . ?
C20 C21 C22 F13 -179.21(14) . . . . ?
C20 C21 C22 C23 1.3(2) . . . . ?
C21 C22 C23 F14 -179.04(13) . . . . ?
C21 C22 C23 C24 1.4(2) . . . . ?
C22 C23 C24 F15 178.68(13) . . . . ?
C22 C23 C24 C19 -2.3(2) . . . . ?
C24 C19 C20 F11 -179.87(12) . . . . ?
C24 C19 C20 C21 2.4(2) . . . . ?
C24 C19 B2 C18 151.96(14) . . . . ?
C24 C19 B2 C25 -25.8(2) . . . . ?
C25 C26 C27 F17 178.37(13) . . . . ?
C25 C26 C27 C28 -2.7(2) . . . . ?
C26 C25 C30 F20 -179.38(12) . . . . ?
C26 C25 C30 C29 3.8(2) . . . . ?
C26 C25 B2 C18 137.74(15) . . . . ?
C26 C25 B2 C19 -44.49(19) . . . . ?
C26 C27 C28 F18 -176.84(13) . . . . ?
C26 C27 C28 C29 3.3(2) . . . . ?
C27 C28 C29 F19 -179.82(13) . . . . ?
C27 C28 C29 C30 -0.4(2) . . . . ?
C28 C29 C30 F20 179.78(13) . . . . ?
C28 C29 C30 C25 -3.3(2) . . . . ?
C30 C25 C26 F16 179.17(12) . . . . ?
C30 C25 C26 C27 -0.7(2) . . . . ?
C30 C25 B2 C18 -43.75(19) . . . . ?
C30 C25 B2 C19 134.02(14) . . . . ?
C31 P1 C1 C2 -117.58(10) . . . . ?
C31 P1 C16 C17 -100.88(11) . . . . ?
B1 P1 C1 C2 0.95(11) . . . . ?
B1 P1 C16 C17 126.91(11) . . . . ?
B1 P1 C31 C32 -169.14(10) . . . . ?
B1 P1 C31 C33 71.82(12) . . . . ?
B1 P1 C31 C34 -48.76(13) . . . . ?
B1 C4 C5 F1 6.21(19) . . . . ?
B1 C4 C5 C6 -174.97(13) . . . . ?
B1 C4 C9 F5 -3.5(2) . . . . ?
B1 C4 C9 C8 174.69(13) . . . . ?
B1 C10 C11 F6 -2.08(19) . . . . ?
B1 C10 C11 C12 176.60(13) . . . . ?
B1 C10 C15 F10 2.1(2) . . . . ?
B1 C10 C15 C14 -176.48(14) . . . . ?
B2 C19 C20 F11 -1.7(2) . . . . ?
B2 C19 C20 C21 -179.42(14) . . . . ?
B2 C19 C24 F15 1.2(2) . . . . ?
B2 C19 C24 C23 -177.76(13) . . . . ?
B2 C25 C26 F16 -2.2(2) . . . . ?
B2 C25 C26 C27 177.84(13) . . . . ?
B2 C25 C30 F20 2.0(2) . . . . ?
B2 C25 C30 C29 -174.82(13) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7 -1 2 0.0610 -7.3661 -0.5463 1.5083 0.4278 0.8984 0.0987
0 -7 -9 0.0761 0.1480 -7.3305 -8.5622 -0.7248 0.3447 -0.5965
0 1 -12 0.0858 -0.0359 0.6336 -11.6649 -0.1116 0.0521 -0.9924
0 9 6 0.0676 -0.1906 9.0483 6.3355 0.8352 -0.3975 0.3801
0 -1 12 0.1204 0.0372 -0.6950 11.6608 0.1065 -0.0497 0.9931
0 -9 7 0.0916 0.2048 -8.5713 7.0616 -0.6076 0.2903 0.7393
6 -1 6 0.0309 6.2874 -0.7590 5.8564 -0.3634 -0.7610 0.5374
5 2 -8 0.0255 5.2344 1.6312 -8.3189 -0.3059 -0.6444 -0.7009

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
