# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_xmji84
_database_code_depnum_ccdc_archive 'CCDC 1586279'
_audit_update_record             
;
2017-11-17 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 F3 P, C F3 O3 S'
_chemical_formula_sum            'C20 H15 F6 O3 P S'
_chemical_formula_weight         480.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H15 P1 O3 S1 F6'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.9081(6)
_cell_length_b                   8.3531(2)
_cell_length_c                   22.4426(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4107.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13297
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.3880
_cell_measurement_theta_min      2.7820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17128
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.265
_diffrn_reflns_theta_min         3.939
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.77 246.77   1.20    8.00    --   90.16  73.87-103.01  155
  2  ω     82.70 268.70   1.20    8.00    --  112.08  73.87  26.22  155
  3  ω   -108.25  77.76   1.20    8.00    --  -78.86  73.87 -60.62  155
  4  φ      6.61 156.69   1.20    8.00 -11.66  18.13  73.87    --   125
  5  ω    -83.92 102.08   1.20    8.00    --  -54.53  73.87  51.70  155
  6  φ    -41.99 205.34   1.20    8.00  73.16 102.95  73.87    --   206
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0210234000
_diffrn_orient_matrix_UB_12      0.0331739000
_diffrn_orient_matrix_UB_13      -0.0643538000
_diffrn_orient_matrix_UB_21      0.0664765000
_diffrn_orient_matrix_UB_22      0.0140396000
_diffrn_orient_matrix_UB_23      0.0217525000
_diffrn_orient_matrix_UB_31      0.0090260000
_diffrn_orient_matrix_UB_32      -0.1808226000
_diffrn_orient_matrix_UB_33      -0.0101347000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3618
_reflns_number_total             3836
_reflns_odcompleteness_completeness 91.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.10
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.062
_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)+(0.0784P)²+1.9697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00V(H00V)
;
_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
P001 P 0.36823(2) 0.47974(5) 0.60871(2) 0.02134(15) Uani 1 1 d . . . . .
S002 S 0.38369(2) 0.77863(6) 0.88386(2) 0.03006(16) Uani 1 1 d . . . . .
F003 F 0.28532(5) 0.69207(13) 0.57611(5) 0.0363(3) Uani 1 1 d . . . . .
F004 F 0.24829(5) 0.50157(14) 0.62981(6) 0.0390(3) Uani 1 1 d . . . . .
F005 F 0.30152(5) 0.68836(14) 0.67065(5) 0.0398(3) Uani 1 1 d . . . . .
O006 O 0.41498(7) 0.92980(19) 0.88446(6) 0.0413(4) Uani 1 1 d . . . . .
O007 O 0.34169(8) 0.75303(18) 0.93230(7) 0.0438(4) Uani 1 1 d . . . . .
F008 F 0.30128(8) 0.6600(2) 0.81187(8) 0.0724(5) Uani 1 1 d . . . . .
F009 F 0.36506(9) 0.8213(2) 0.76984(7) 0.0720(5) Uani 1 1 d . . . . .
F00A F 0.29405(7) 0.9131(2) 0.82560(8) 0.0747(5) Uani 1 1 d . . . . .
O00B O 0.42161(8) 0.6446(2) 0.86953(9) 0.0592(5) Uani 1 1 d . . . . .
C00C C 0.35111(8) 0.3422(2) 0.55066(8) 0.0239(4) Uani 1 1 d . . . . .
C00D C 0.44754(8) 0.6338(2) 0.53218(8) 0.0270(4) Uani 1 1 d . . . . .
H00D H 0.4356 0.5602 0.5033 0.032 Uiso 1 1 calc R . . . .
C00E C 0.42339(7) 0.6271(2) 0.58933(8) 0.0234(4) Uani 1 1 d . . . . .
C00F C 0.29648(8) 0.5970(2) 0.62221(8) 0.0273(4) Uani 1 1 d . . . . .
C00G C 0.38765(8) 0.3806(2) 0.67585(8) 0.0265(4) Uani 1 1 d . . . . .
C00H C 0.36259(8) 0.1793(2) 0.55913(9) 0.0279(4) Uani 1 1 d . . . . .
H00H H 0.3794 0.1429 0.5947 0.033 Uiso 1 1 calc R . . . .
C00I C 0.32566(9) 0.3974(2) 0.49719(8) 0.0293(4) Uani 1 1 d . . . . .
H00I H 0.3183 0.5060 0.4915 0.035 Uiso 1 1 calc R . . . .
C00J C 0.34858(9) 0.0722(2) 0.51384(9) 0.0338(4) Uani 1 1 d . . . . .
H00J H 0.3565 -0.0363 0.5189 0.041 Uiso 1 1 calc R . . . .
C00K C 0.44811(9) 0.3313(3) 0.68178(9) 0.0336(4) Uani 1 1 d . . . . .
H00K H 0.4771 0.3610 0.6536 0.040 Uiso 1 1 calc R . . . .
C00L C 0.44052(9) 0.7384(2) 0.63288(9) 0.0326(4) Uani 1 1 d . . . . .
H00L H 0.4237 0.7338 0.6709 0.039 Uiso 1 1 calc R . . . .
C00M C 0.48989(9) 0.7522(2) 0.51884(9) 0.0329(4) Uani 1 1 d . . . . .
H00M H 0.5066 0.7579 0.4808 0.039 Uiso 1 1 calc R . . . .
C00N C 0.32302(9) 0.1257(3) 0.46161(9) 0.0366(5) Uani 1 1 d . . . . .
H00N H 0.3133 0.0528 0.4318 0.044 Uiso 1 1 calc R . . . .
C00O C 0.50738(8) 0.8616(2) 0.56177(9) 0.0327(4) Uani 1 1 d . . . . .
H00O H 0.5359 0.9401 0.5524 0.039 Uiso 1 1 calc R . . . .
C00P C 0.31163(10) 0.2875(3) 0.45299(9) 0.0362(5) Uani 1 1 d . . . . .
H00P H 0.2945 0.3224 0.4174 0.043 Uiso 1 1 calc R . . . .
C00Q C 0.48287(10) 0.8555(3) 0.61850(9) 0.0362(5) Uani 1 1 d . . . . .
H00Q H 0.4948 0.9300 0.6470 0.043 Uiso 1 1 calc R . . . .
C00R C 0.34449(10) 0.3400(3) 0.71900(10) 0.0395(5) Uani 1 1 d . . . . .
H00R H 0.3042 0.3734 0.7151 0.047 Uiso 1 1 calc R . . . .
C00S C 0.46448(10) 0.2371(3) 0.73036(10) 0.0425(5) Uani 1 1 d . . . . .
H00S H 0.5044 0.2004 0.7340 0.051 Uiso 1 1 calc R . . . .
C00T C 0.42182(12) 0.1979(3) 0.77310(11) 0.0487(6) Uani 1 1 d . . . . .
H00T H 0.4333 0.1364 0.8058 0.058 Uiso 1 1 calc R . . . .
C00U C 0.33363(11) 0.7935(3) 0.81959(10) 0.0436(5) Uani 1 1 d . . . . .
C00V C 0.36241(12) 0.2494(3) 0.76765(11) 0.0513(6) Uani 1 1 d . . . . .
H00V H 0.3340 0.2231 0.7969 0.062 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 C00C 1.7771(18) . ?
P001 C00E 1.7792(17) . ?
P001 C00F 1.8767(19) . ?
P001 C00G 1.7712(19) . ?
S002 O006 1.4370(16) . ?
S002 O007 1.4401(16) . ?
S002 O00B 1.4309(17) . ?
S002 C00U 1.816(2) . ?
F003 C00F 1.327(2) . ?
F004 C00F 1.334(2) . ?
F005 C00F 1.333(2) . ?
F008 C00U 1.332(3) . ?
F009 C00U 1.332(3) . ?
F00A C00U 1.330(3) . ?
C00C C00H 1.397(3) . ?
C00C C00I 1.401(3) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.388(3) . ?
C00D C00M 1.389(3) . ?
C00E C00L 1.400(3) . ?
C00G C00K 1.393(3) . ?
C00G C00R 1.395(3) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.388(3) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.386(3) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.374(3) . ?
C00K H00K 0.9300 . ?
C00K C00S 1.392(3) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.387(3) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.382(3) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.388(3) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.383(3) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00V 1.386(3) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.379(3) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.376(4) . ?
C00V H00V 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
C00C P001 C00E 114.30(8) . . ?
C00C P001 C00F 106.20(8) . . ?
C00E P001 C00F 104.31(8) . . ?
C00G P001 C00C 111.84(9) . . ?
C00G P001 C00E 111.61(8) . . ?
C00G P001 C00F 107.93(9) . . ?
O006 S002 O007 115.35(9) . . ?
O006 S002 C00U 103.63(10) . . ?
O007 S002 C00U 102.94(11) . . ?
O00B S002 O006 114.37(11) . . ?
O00B S002 O007 115.12(10) . . ?
O00B S002 C00U 103.03(12) . . ?
C00H C00C P001 119.49(14) . . ?
C00H C00C C00I 120.59(17) . . ?
C00I C00C P001 119.92(14) . . ?
C00E C00D H00D 120.6 . . ?
C00E C00D C00M 118.82(17) . . ?
C00M C00D H00D 120.6 . . ?
C00D C00E P001 120.82(14) . . ?
C00D C00E C00L 121.09(16) . . ?
C00L C00E P001 118.08(14) . . ?
F003 C00F P001 109.92(12) . . ?
F003 C00F F004 108.16(14) . . ?
F003 C00F F005 107.97(15) . . ?
F004 C00F P001 111.82(12) . . ?
F005 C00F P001 111.17(12) . . ?
F005 C00F F004 107.66(15) . . ?
C00K C00G P001 116.60(14) . . ?
C00K C00G C00R 120.41(18) . . ?
C00R C00G P001 122.76(15) . . ?
C00C C00H H00H 120.4 . . ?
C00J C00H C00C 119.21(18) . . ?
C00J C00H H00H 120.4 . . ?
C00C C00I H00I 120.6 . . ?
C00P C00I C00C 118.88(17) . . ?
C00P C00I H00I 120.6 . . ?
C00H C00J H00J 119.8 . . ?
C00N C00J C00H 120.37(19) . . ?
C00N C00J H00J 119.8 . . ?
C00G C00K H00K 120.4 . . ?
C00S C00K C00G 119.14(19) . . ?
C00S C00K H00K 120.4 . . ?
C00E C00L H00L 120.5 . . ?
C00Q C00L C00E 119.03(19) . . ?
C00Q C00L H00L 120.5 . . ?
C00D C00M H00M 119.8 . . ?
C00O C00M C00D 120.38(18) . . ?
C00O C00M H00M 119.8 . . ?
C00J C00N H00N 119.7 . . ?
C00J C00N C00P 120.59(18) . . ?
C00P C00N H00N 119.7 . . ?
C00M C00O H00O 119.7 . . ?
C00M C00O C00Q 120.68(17) . . ?
C00Q C00O H00O 119.7 . . ?
C00I C00P C00N 120.35(19) . . ?
C00I C00P H00P 119.8 . . ?
C00N C00P H00P 119.8 . . ?
C00L C00Q H00Q 120.0 . . ?
C00O C00Q C00L 119.99(19) . . ?
C00O C00Q H00Q 120.0 . . ?
C00G C00R H00R 120.4 . . ?
C00V C00R C00G 119.2(2) . . ?
C00V C00R H00R 120.4 . . ?
C00K C00S H00S 119.8 . . ?
C00T C00S C00K 120.3(2) . . ?
C00T C00S H00S 119.8 . . ?
C00S C00T H00T 119.8 . . ?
C00V C00T C00S 120.3(2) . . ?
C00V C00T H00T 119.8 . . ?
F008 C00U S002 111.55(17) . . ?
F008 C00U F009 108.2(2) . . ?
F009 C00U S002 111.43(16) . . ?
F00A C00U S002 111.37(17) . . ?
F00A C00U F008 107.2(2) . . ?
F00A C00U F009 106.9(2) . . ?
C00R C00V H00V 119.7 . . ?
C00T C00V C00R 120.6(2) . . ?
C00T C00V H00V 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.634
_oxdiff_exptl_absorpt_empirical_full_min 0.480
####################################################################### 
# 
# 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_xmji83
_database_code_depnum_ccdc_archive 'CCDC 1586280'
_audit_update_record             
;
2017-11-17 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H13 F3 P, C F3 O3 S'
_chemical_formula_sum            'C15 H13 F6 O3 P S'
_chemical_formula_weight         418.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H13 P1 F6 S1 O3'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4013(6)
_cell_length_b                   11.4161(6)
_cell_length_c                   13.9435(7)
_cell_angle_alpha                81.712(4)
_cell_angle_beta                 76.486(4)
_cell_angle_gamma                89.978(4)
_cell_volume                     1745.14(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.7620
_cell_measurement_theta_min      3.2440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_preparation       Dichloromethane-hexane
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18932
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.811
_diffrn_reflns_theta_min         3.296
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.89 238.89   2.00   20.00    --   82.68  73.87  64.21   93
  2  ω     83.89 267.89   2.00   20.00    --  112.68  73.87-175.79   92
  3  ω    -68.18 117.82   2.00   10.00    --  -39.39  73.87 -25.79   93
  4  ω     83.89 267.89   2.00   20.00    --  112.68  73.87 -55.79   92
  5  ω     83.89 267.89   2.00   20.00    --  112.68  73.87 124.21   92
  6  ω     83.89 267.89   2.00   20.00    --  112.68  73.87-115.79   92
  7  ω   -105.44  80.56   2.00   20.00    --  -75.65  73.87-161.62   93
  8  ω     83.89 267.89   2.00   20.00    --  112.68  73.87   4.21   92
  9  ω   -106.24  79.76   2.00   20.00    --  -76.45  73.87 116.19   93
 10  ω     83.89 267.89   2.00   20.00    --  112.68  73.87  64.21   92
 11  φ    -25.79 334.10   2.00   10.00 -72.95 -43.16  73.87    --   180
 12  ω     83.89 269.89   2.00   20.00    --  112.68  73.87 -25.79   93
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0942385000
_diffrn_orient_matrix_UB_12      0.0877583000
_diffrn_orient_matrix_UB_13      0.0418491000
_diffrn_orient_matrix_UB_21      0.0967500000
_diffrn_orient_matrix_UB_22      0.1011816000
_diffrn_orient_matrix_UB_23      -0.0330229000
_diffrn_orient_matrix_UB_31      -0.0330771000
_diffrn_orient_matrix_UB_32      0.0260766000
_diffrn_orient_matrix_UB_33      -0.1017852000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6530
_reflns_number_total             6797
_reflns_odcompleteness_completeness 94.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.64
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.064
_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)+(0.0480P)²+0.8130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F0AA)=Sof(F00R)=Sof(F00M)=1-FVAR(1)
 Sof(F00E)=Sof(F00L)=Sof(F00Q)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00P(H00P), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C017(H017), C019(H019), C01C(H01C), C01D(H01e),
 C01E(H01f), C01F(H01g)
3.b Idealised Me refined as rotating group:
 C00Y(H00a,H00b,H00c), C01B(H01a,H01b,H01d)
;
_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
P001 P 0.23006(3) 0.81533(3) 0.42100(3) 0.01891(9) Uani 1 1 d . . . . .
S002 S 0.14119(4) 0.82216(3) 0.04942(3) 0.02810(10) Uani 1 1 d . . . . .
P003 P 0.21131(3) 0.33604(3) 0.79848(3) 0.02263(9) Uani 1 1 d . . . . .
S004 S 0.23350(3) 1.19985(3) 0.45290(3) 0.02790(10) Uani 1 1 d . . . . .
F005 F 0.25158(12) 0.64512(9) 0.30901(8) 0.0467(3) Uani 1 1 d . . . . .
F006 F 0.41478(10) 1.35189(11) 0.42129(9) 0.0466(3) Uani 1 1 d . . . . .
F007 F 0.32925(12) 0.60372(9) 0.43507(9) 0.0490(3) Uani 1 1 d . . . . .
F008 F 0.31013(11) 1.37938(10) 0.31155(9) 0.0502(3) Uani 1 1 d . . . . .
F009 F 0.39478(10) 0.49406(10) 0.73349(9) 0.0485(3) Uani 1 1 d . . . . .
F00A F 0.43155(10) 1.23635(11) 0.31127(9) 0.0484(3) Uani 1 1 d . . . . .
F00B F 0.13635(12) 0.59691(10) 0.45541(9) 0.0521(3) Uani 1 1 d . . . . .
F00C F 0.44332(10) 0.31602(11) 0.71655(11) 0.0594(4) Uani 1 1 d . . . . .
O00D O 0.13171(12) 0.85717(13) 0.14611(9) 0.0399(3) Uani 1 1 d . . . . .
F00E F 0.282(2) 0.6839(13) -0.0500(11) 0.057(3) Uani 0.61(5) 1 d . . P A 1
F00F F 0.34690(12) 0.41473(14) 0.61810(9) 0.0619(4) Uani 1 1 d . . . . .
O00G O 0.15528(11) 1.28108(13) 0.50545(10) 0.0437(3) Uani 1 1 d . . . . .
O00H O 0.18217(13) 1.14359(14) 0.38573(12) 0.0501(4) Uani 1 1 d . . . . .
O00I O 0.17991(15) 0.91466(11) -0.03312(9) 0.0481(4) Uani 1 1 d . . . . .
O00J O 0.04232(13) 0.74871(13) 0.04301(11) 0.0479(3) Uani 1 1 d . . . . .
O00K O 0.29737(14) 1.12390(13) 0.51292(11) 0.0517(4) Uani 1 1 d . . . . .
F00L F 0.262(2) 0.6398(18) 0.1024(7) 0.076(3) Uani 0.61(5) 1 d . . P A 1
C00M C 0.45841(13) 0.91842(13) 0.38613(11) 0.0233(3) Uani 1 1 d . . . . .
H00M H 0.4510 0.9027 0.4546 0.028 Uiso 1 1 calc R . . . .
C00N C 0.20985(13) 0.81965(12) 0.55057(10) 0.0205(3) Uani 1 1 d . . . . .
C00O C 0.56215(14) 0.97439(13) 0.32359(12) 0.0270(3) Uani 1 1 d . . . . .
H00O H 0.6248 0.9963 0.3504 0.032 Uiso 1 1 calc R . . . .
C00P C 0.06897(13) 0.51809(13) 0.86483(11) 0.0238(3) Uani 1 1 d . . . . .
H00P H 0.0963 0.5029 0.9231 0.029 Uiso 1 1 calc R . . . .
F00Q F 0.3708(7) 0.796(2) 0.0313(13) 0.074(3) Uani 0.61(5) 1 d . . P A 1
C00R C 0.36555(12) 0.88613(12) 0.34461(10) 0.0203(3) Uani 1 1 d . . . . .
C00S C 0.10841(13) 0.45155(13) 0.78766(11) 0.0228(3) Uani 1 1 d . . . . .
C00T C -0.01147(14) 0.60719(14) 0.85357(12) 0.0273(3) Uani 1 1 d . . . . .
H00T H -0.0384 0.6521 0.9045 0.033 Uiso 1 1 calc R . . . .
C00U C 0.11832(14) 0.88836(14) 0.59614(11) 0.0264(3) Uani 1 1 d . . . . .
H00U H 0.0693 0.9295 0.5591 0.032 Uiso 1 1 calc R . . . .
C00V C 0.28358(14) 0.75716(14) 0.60605(12) 0.0270(3) Uani 1 1 d . . . . .
H00V H 0.3449 0.7115 0.5757 0.032 Uiso 1 1 calc R . . . .
C00W C 0.06816(15) 0.47381(15) 0.69994(12) 0.0292(3) Uani 1 1 d . . . . .
H00W H 0.0949 0.4292 0.6488 0.035 Uiso 1 1 calc R . . . .
C00X C -0.01225(15) 0.56341(15) 0.69007(12) 0.0306(3) Uani 1 1 d . . . . .
H00X H -0.0397 0.5793 0.6319 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.10246(13) 0.86603(15) 0.37704(11) 0.0280(3) Uani 1 1 d . . . . .
H00A H 0.0306 0.8280 0.4207 0.042 Uiso 1 1 calc GR . . . .
H00B H 0.1095 0.8473 0.3110 0.042 Uiso 1 1 calc GR . . . .
H00C H 0.0981 0.9502 0.3756 0.042 Uiso 1 1 calc GR . . . .
C00Z C 0.57299(14) 0.99771(14) 0.22218(12) 0.0294(3) Uani 1 1 d . . . . .
H00Z H 0.6427 1.0357 0.1809 0.035 Uiso 1 1 calc R . . . .
C010 C 0.37632(14) 0.90909(15) 0.24176(12) 0.0289(3) Uani 1 1 d . . . . .
H010 H 0.3141 0.8872 0.2144 0.035 Uiso 1 1 calc R . . . .
C011 C 0.26376(15) 0.76444(15) 0.70652(13) 0.0317(3) Uani 1 1 d . . . . .
H011 H 0.3120 0.7231 0.7442 0.038 Uiso 1 1 calc R . . . .
C012 C 0.10088(15) 0.89496(15) 0.69675(12) 0.0314(3) Uani 1 1 d . . . . .
H012 H 0.0405 0.9414 0.7274 0.038 Uiso 1 1 calc R . . . .
C013 C -0.05171(14) 0.62936(14) 0.76682(13) 0.0293(3) Uani 1 1 d . . . . .
H013 H -0.1058 0.6892 0.7598 0.035 Uiso 1 1 calc R . . . .
C014 C 0.17278(15) 0.83277(15) 0.75171(12) 0.0311(3) Uani 1 1 d . . . . .
H014 H 0.1601 0.8367 0.8195 0.037 Uiso 1 1 calc R . . . .
C015 C 0.23752(16) 0.65552(14) 0.40431(12) 0.0315(3) Uani 1 1 d . . . . .
C016 C 0.24773(13) 0.30104(13) 0.91635(11) 0.0246(3) Uani 1 1 d . . . . .
C017 C 0.22203(16) 0.18655(14) 0.96799(13) 0.0317(3) Uani 1 1 d . . . . .
H017 H 0.1824 0.1313 0.9428 0.038 Uiso 1 1 calc R . . . .
C018 C 0.35727(15) 0.39314(15) 0.71107(13) 0.0348(4) Uani 1 1 d . . . . .
C019 C 0.30610(16) 0.38429(15) 0.95534(14) 0.0335(4) Uani 1 1 d . . . . .
H019 H 0.3226 0.4610 0.9214 0.040 Uiso 1 1 calc R . . . .
C01A C 0.35333(14) 1.29660(14) 0.37038(12) 0.0281(3) Uani 1 1 d . . . . .
C01B C 0.17235(15) 0.20887(14) 0.75055(13) 0.0308(3) Uani 1 1 d . . . . .
H01A H 0.1721 0.2302 0.6814 0.046 Uiso 1 1 calc GR . . . .
H01B H 0.0936 0.1788 0.7873 0.046 Uiso 1 1 calc GR . . . .
H01D H 0.2303 0.1491 0.7571 0.046 Uiso 1 1 calc GR . . . .
C01C C 0.48048(15) 0.96475(16) 0.18125(12) 0.0341(4) Uani 1 1 d . . . . .
H01C H 0.4887 0.9803 0.1126 0.041 Uiso 1 1 calc R . . . .
C01D C 0.25590(19) 0.15592(17) 1.05681(15) 0.0418(4) Uani 1 1 d . . . . .
H01E H 0.2393 0.0795 1.0913 0.050 Uiso 1 1 calc R . . . .
C01E C 0.33894(18) 0.35183(18) 1.04439(16) 0.0428(4) Uani 1 1 d . . . . .
H01F H 0.3779 0.4068 1.0706 0.051 Uiso 1 1 calc R . . . .
C01F C 0.3141(2) 0.23768(19) 1.09488(15) 0.0452(5) Uani 1 1 d . . . . .
H01G H 0.3367 0.2161 1.1547 0.054 Uiso 1 1 calc R . . . .
C01G C 0.2675(2) 0.7244(2) 0.03635(16) 0.0493(5) Uani 1 1 d . . . . .
F0AA F 0.306(3) 0.692(2) -0.0555(16) 0.059(5) Uani 0.39(5) 1 d . . P A 2
F00R F 0.3605(13) 0.7550(18) 0.061(2) 0.058(3) Uani 0.39(5) 1 d . . P A 2
F00M F 0.2256(15) 0.6162(10) 0.1085(10) 0.057(2) Uani 0.39(5) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 C00N 1.7750(14) . ?
P001 C00R 1.7771(14) . ?
P001 C00Y 1.7723(15) . ?
P001 C015 1.8715(16) . ?
S002 O00D 1.4410(12) . ?
S002 O00I 1.4308(13) . ?
S002 O00J 1.4321(13) . ?
S002 C01G 1.813(2) . ?
P003 C00S 1.7782(15) . ?
P003 C016 1.7784(16) . ?
P003 C018 1.8718(17) . ?
P003 C01B 1.7806(16) . ?
S004 O00G 1.4430(13) . ?
S004 O00H 1.4360(14) . ?
S004 O00K 1.4344(14) . ?
S004 C01A 1.8195(16) . ?
F005 C015 1.3236(19) . ?
F006 C01A 1.3249(19) . ?
F007 C015 1.328(2) . ?
F008 C01A 1.3317(19) . ?
F009 C018 1.332(2) . ?
F00A C01A 1.3293(19) . ?
F00B C015 1.329(2) . ?
F00C C018 1.326(2) . ?
F00E C01G 1.326(14) . ?
F00F C018 1.317(2) . ?
F00L C01G 1.226(16) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.388(2) . ?
C00M C00R 1.393(2) . ?
C00N C00U 1.393(2) . ?
C00N C00V 1.399(2) . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.377(2) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.395(2) . ?
C00P C00T 1.386(2) . ?
F00Q C01G 1.415(15) . ?
C00R C010 1.396(2) . ?
C00S C00W 1.394(2) . ?
C00T H00T 0.9300 . ?
C00T C013 1.382(2) . ?
C00U H00U 0.9300 . ?
C00U C012 1.383(2) . ?
C00V H00V 0.9300 . ?
C00V C011 1.381(2) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.387(2) . ?
C00X H00X 0.9300 . ?
C00X C013 1.386(2) . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C01C 1.387(2) . ?
C010 H010 0.9300 . ?
C010 C01C 1.380(2) . ?
C011 H011 0.9300 . ?
C011 C014 1.385(3) . ?
C012 H012 0.9300 . ?
C012 C014 1.378(2) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C016 C017 1.394(2) . ?
C016 C019 1.400(2) . ?
C017 H017 0.9300 . ?
C017 C01D 1.380(3) . ?
C019 H019 0.9300 . ?
C019 C01E 1.380(3) . ?
C01B H01A 0.9600 . ?
C01B H01B 0.9600 . ?
C01B H01D 0.9600 . ?
C01C H01C 0.9300 . ?
C01D H01E 0.9300 . ?
C01D C01F 1.379(3) . ?
C01E H01F 0.9300 . ?
C01E C01F 1.384(3) . ?
C01F H01G 0.9300 . ?
C01G F0AA 1.36(2) . ?
C01G F00R 1.256(12) . ?
C01G F00M 1.478(12) . ?

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
C00N P001 C00R 114.90(7) . . ?
C00N P001 C015 106.76(7) . . ?
C00R P001 C015 106.57(7) . . ?
C00Y P001 C00N 112.00(7) . . ?
C00Y P001 C00R 111.34(7) . . ?
C00Y P001 C015 104.44(8) . . ?
O00D S002 C01G 103.64(9) . . ?
O00I S002 O00D 114.97(8) . . ?
O00I S002 O00J 114.86(9) . . ?
O00I S002 C01G 102.95(10) . . ?
O00J S002 O00D 114.47(8) . . ?
O00J S002 C01G 103.75(10) . . ?
C00S P003 C016 116.40(7) . . ?
C00S P003 C018 105.31(7) . . ?
C00S P003 C01B 112.05(8) . . ?
C016 P003 C018 104.39(8) . . ?
C016 P003 C01B 113.12(8) . . ?
C01B P003 C018 104.12(8) . . ?
O00G S004 C01A 103.22(8) . . ?
O00H S004 O00G 114.46(9) . . ?
O00H S004 C01A 103.64(8) . . ?
O00K S004 O00G 114.83(9) . . ?
O00K S004 O00H 115.52(10) . . ?
O00K S004 C01A 102.78(8) . . ?
C00O C00M H00M 120.5 . . ?
C00O C00M C00R 118.91(14) . . ?
C00R C00M H00M 120.5 . . ?
C00U C00N P001 118.00(11) . . ?
C00U C00N C00V 120.39(14) . . ?
C00V C00N P001 121.61(11) . . ?
C00M C00O H00O 119.7 . . ?
C00Z C00O C00M 120.51(14) . . ?
C00Z C00O H00O 119.7 . . ?
C00S C00P H00P 120.4 . . ?
C00T C00P H00P 120.4 . . ?
C00T C00P C00S 119.17(14) . . ?
C00M C00R P001 120.97(11) . . ?
C00M C00R C010 120.80(13) . . ?
C010 C00R P001 118.23(11) . . ?
C00P C00S P003 120.93(12) . . ?
C00W C00S P003 118.19(11) . . ?
C00W C00S C00P 120.88(14) . . ?
C00P C00T H00T 119.9 . . ?
C013 C00T C00P 120.12(15) . . ?
C013 C00T H00T 119.9 . . ?
C00N C00U H00U 120.2 . . ?
C012 C00U C00N 119.59(15) . . ?
C012 C00U H00U 120.2 . . ?
C00N C00V H00V 120.5 . . ?
C011 C00V C00N 118.91(15) . . ?
C011 C00V H00V 120.5 . . ?
C00S C00W H00W 120.5 . . ?
C00X C00W C00S 119.10(15) . . ?
C00X C00W H00W 120.5 . . ?
C00W C00X H00X 120.0 . . ?
C013 C00X C00W 120.05(15) . . ?
C013 C00X H00X 120.0 . . ?
P001 C00Y H00A 109.5 . . ?
P001 C00Y H00B 109.5 . . ?
P001 C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00O C00Z H00Z 119.9 . . ?
C00O C00Z C01C 120.29(14) . . ?
C01C C00Z H00Z 119.9 . . ?
C00R C010 H010 120.4 . . ?
C01C C010 C00R 119.11(15) . . ?
C01C C010 H010 120.4 . . ?
C00V C011 H011 119.7 . . ?
C00V C011 C014 120.64(15) . . ?
C014 C011 H011 119.7 . . ?
C00U C012 H012 119.9 . . ?
C014 C012 C00U 120.11(15) . . ?
C014 C012 H012 119.9 . . ?
C00T C013 C00X 120.69(15) . . ?
C00T C013 H013 119.7 . . ?
C00X C013 H013 119.7 . . ?
C011 C014 H014 119.8 . . ?
C012 C014 C011 120.34(15) . . ?
C012 C014 H014 119.8 . . ?
F005 C015 P001 110.26(11) . . ?
F005 C015 F007 107.72(14) . . ?
F005 C015 F00B 108.28(14) . . ?
F007 C015 P001 111.87(12) . . ?
F007 C015 F00B 108.12(14) . . ?
F00B C015 P001 110.47(11) . . ?
C017 C016 P003 118.69(12) . . ?
C017 C016 C019 119.98(15) . . ?
C019 C016 P003 121.27(12) . . ?
C016 C017 H017 120.3 . . ?
C01D C017 C016 119.46(16) . . ?
C01D C017 H017 120.3 . . ?
F009 C018 P003 111.38(12) . . ?
F00C C018 P003 110.70(12) . . ?
F00C C018 F009 107.06(15) . . ?
F00F C018 P003 111.62(13) . . ?
F00F C018 F009 107.05(15) . . ?
F00F C018 F00C 108.84(15) . . ?
C016 C019 H019 120.2 . . ?
C01E C019 C016 119.59(16) . . ?
C01E C019 H019 120.2 . . ?
F006 C01A S004 111.54(11) . . ?
F006 C01A F008 107.30(14) . . ?
F006 C01A F00A 107.40(13) . . ?
F008 C01A S004 111.76(11) . . ?
F00A C01A S004 111.51(12) . . ?
F00A C01A F008 107.07(14) . . ?
P003 C01B H01A 109.5 . . ?
P003 C01B H01B 109.5 . . ?
P003 C01B H01D 109.5 . . ?
H01A C01B H01B 109.5 . . ?
H01A C01B H01D 109.5 . . ?
H01B C01B H01D 109.5 . . ?
C00Z C01C H01C 119.8 . . ?
C010 C01C C00Z 120.37(15) . . ?
C010 C01C H01C 119.8 . . ?
C017 C01D H01E 119.7 . . ?
C01F C01D C017 120.55(18) . . ?
C01F C01D H01E 119.7 . . ?
C019 C01E H01F 119.9 . . ?
C019 C01E C01F 120.14(17) . . ?
C01F C01E H01F 119.9 . . ?
C01D C01F C01E 120.27(18) . . ?
C01D C01F H01G 119.9 . . ?
C01E C01F H01G 119.9 . . ?
F00E C01G S002 108.7(8) . . ?
F00E C01G F00Q 107.6(11) . . ?
F00L C01G S002 117.2(8) . . ?
F00L C01G F00E 108.4(8) . . ?
F00L C01G F00Q 108.4(5) . . ?
F00Q C01G S002 106.2(8) . . ?
F0AA C01G S002 115.3(12) . . ?
F0AA C01G F00M 107.9(13) . . ?
F00R C01G S002 118.3(6) . . ?
F00R C01G F0AA 106.1(16) . . ?
F00R C01G F00M 102.1(10) . . ?
F00M C01G S002 105.9(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.634
####################################################################### 
# 
# 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_ortho_a
_database_code_depnum_ccdc_archive 'CCDC 1586281'
_audit_update_record             
;
2017-11-17 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H15 F3 P, B C24 F20'
_chemical_formula_sum            'C43 H15 B F23 P'
_chemical_formula_weight         1010.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.9837(19)
_cell_length_b                   19.103(2)
_cell_length_c                   27.308(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7816.5(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            124506
_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         27.103
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5761
_reflns_number_total             8617
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+4.7790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I),
 C01L(H01L), C01M(H01M), C01O(H01O), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.82869(4) 0.35450(3) 0.59274(2) 0.03186(13) Uani 1 1 d . . . . .
F002 F 0.17847(8) 0.53152(6) 0.74203(4) 0.0309(3) Uani 1 1 d . . . . .
F003 F 0.33713(8) 0.47245(6) 0.76768(4) 0.0340(3) Uani 1 1 d . . . . .
F004 F 0.24652(8) 0.65131(6) 0.67816(4) 0.0345(3) Uani 1 1 d . . . . .
F005 F 0.40550(8) 0.60554(6) 0.62593(4) 0.0363(3) Uani 1 1 d . . . . .
F006 F 0.16738(8) 0.45616(6) 0.57995(4) 0.0363(3) Uani 1 1 d . . . . .
F007 F 0.12547(8) 0.26578(6) 0.67990(5) 0.0383(3) Uani 1 1 d . . . . .
F008 F 0.24471(8) 0.34296(6) 0.63514(4) 0.0347(3) Uani 1 1 d . . . . .
F009 F 0.40316(8) 0.38440(6) 0.68542(4) 0.0366(3) Uani 1 1 d . . . . .
F00A F 0.53005(8) 0.67364(6) 0.67608(5) 0.0405(3) Uani 1 1 d . . . . .
F00B F 0.06379(8) 0.45018(6) 0.78934(4) 0.0381(3) Uani 1 1 d . . . . .
F00C F 0.03277(9) 0.31526(7) 0.75765(5) 0.0432(3) Uani 1 1 d . . . . .
F00D F 0.32264(9) 0.51835(7) 0.54658(4) 0.0448(3) Uani 1 1 d . . . . .
F00E F 0.11919(9) 0.72483(6) 0.63742(5) 0.0439(3) Uani 1 1 d . . . . .
F00F F 0.45473(9) 0.54608(7) 0.81761(4) 0.0462(3) Uani 1 1 d . . . . .
F00G F 0.55219(9) 0.64887(7) 0.77364(5) 0.0462(3) Uani 1 1 d . . . . .
F00H F 0.03917(9) 0.53259(7) 0.53908(5) 0.0478(4) Uani 1 1 d . . . . .
F00I F 0.01140(9) 0.66765(8) 0.56733(5) 0.0530(4) Uani 1 1 d . . . . .
F00J F 0.52746(9) 0.31898(8) 0.63215(6) 0.0641(4) Uani 1 1 d . . . . .
F00K F 0.98577(9) 0.37855(9) 0.55136(6) 0.0651(5) Uani 1 1 d . . . . .
F00L F 0.43655(11) 0.44606(9) 0.49301(5) 0.0704(5) Uani 1 1 d . . . . .
F00M F 0.98519(10) 0.29063(10) 0.60007(7) 0.0795(6) Uani 1 1 d . . . . .
F00N F 0.98481(11) 0.39525(11) 0.62923(6) 0.0805(6) Uani 1 1 d . . . . .
F00O F 0.54203(11) 0.34598(11) 0.53483(7) 0.0879(6) Uani 1 1 d . . . . .
C00P C 0.47941(13) 0.62533(10) 0.69890(8) 0.0293(5) Uani 1 1 d . . . . .
C00Q C 0.16958(13) 0.46468(10) 0.72590(7) 0.0246(4) Uani 1 1 d . . . . .
C00R C 0.22133(12) 0.44169(10) 0.68705(7) 0.0232(4) Uani 1 1 d . . . . .
C00S C 0.41486(13) 0.58872(10) 0.67385(7) 0.0266(4) Uani 1 1 d . . . . .
C00T C 0.21645(13) 0.54933(10) 0.63079(7) 0.0248(4) Uani 1 1 d . . . . .
C00U C 0.49172(14) 0.61244(11) 0.74793(8) 0.0315(5) Uani 1 1 d . . . . .
C00V C 0.20229(13) 0.37330(10) 0.67323(7) 0.0251(4) Uani 1 1 d . . . . .
C00W C 0.36018(13) 0.53777(10) 0.69404(7) 0.0246(4) Uani 1 1 d . . . . .
C00X C 0.44154(14) 0.56135(11) 0.76987(7) 0.0312(5) Uani 1 1 d . . . . .
C00Y C 0.19823(13) 0.61814(10) 0.64342(7) 0.0259(4) Uani 1 1 d . . . . .
C00Z C 0.14007(13) 0.33121(10) 0.69621(7) 0.0272(4) Uani 1 1 d . . . . .
C010 C 0.10815(13) 0.42398(11) 0.75053(7) 0.0275(4) Uani 1 1 d . . . . .
C011 C 0.37906(13) 0.52446(10) 0.74288(7) 0.0262(4) Uani 1 1 d . . . . .
C012 C 0.09279(13) 0.35623(11) 0.73523(7) 0.0291(5) Uani 1 1 d . . . . .
C013 C 0.79516(14) 0.31628(11) 0.53635(7) 0.0325(5) Uani 1 1 d . . . . .
C014 C 0.15865(14) 0.52354(10) 0.59519(7) 0.0280(4) Uani 1 1 d . . . . .
C015 C 0.35598(13) 0.45499(11) 0.61938(7) 0.0283(5) Uani 1 1 d . . . . .
C016 C 0.13146(14) 0.65830(11) 0.62290(7) 0.0301(5) Uani 1 1 d . . . . .
C017 C 0.79171(14) 0.30236(11) 0.64279(7) 0.0315(5) Uani 1 1 d . . . . .
C018 C 0.09151(14) 0.56164(12) 0.57374(7) 0.0324(5) Uani 1 1 d . . . . .
C019 C 0.07742(14) 0.62964(12) 0.58773(8) 0.0345(5) Uani 1 1 d . . . . .
C01A C 0.41162(14) 0.40315(11) 0.63800(8) 0.0329(5) Uani 1 1 d . . . . .
C01B C 0.79304(16) 0.44314(11) 0.59701(8) 0.0356(5) Uani 1 1 d . . . . .
C01C C 0.73282(15) 0.35073(12) 0.50806(7) 0.0356(5) Uani 1 1 d . . . . .
H01C H 0.7141 0.3965 0.5170 0.043 Uiso 1 1 calc R . . . .
C01D C 0.71878(16) 0.25874(12) 0.63530(8) 0.0378(5) Uani 1 1 d . . . . .
H01D H 0.6907 0.2569 0.6041 0.045 Uiso 1 1 calc R . . . .
C01E C 0.36962(15) 0.46819(12) 0.57013(8) 0.0354(5) Uani 1 1 d . . . . .
C01F C 0.83216(16) 0.30598(13) 0.68875(8) 0.0408(6) Uani 1 1 d . . . . .
H01F H 0.8807 0.3370 0.6944 0.049 Uiso 1 1 calc R . . . .
C01G C 0.80042(18) 0.26360(14) 0.72603(8) 0.0454(6) Uani 1 1 d . . . . .
H01G H 0.8283 0.2648 0.7573 0.054 Uiso 1 1 calc R . . . .
C01H C 0.68715(18) 0.21798(13) 0.67341(9) 0.0471(6) Uani 1 1 d . . . . .
H01H H 0.6366 0.1887 0.6686 0.057 Uiso 1 1 calc R . . . .
C01I C 0.72893(18) 0.21981(13) 0.71823(8) 0.0465(6) Uani 1 1 d . . . . .
H01I H 0.7083 0.1906 0.7440 0.056 Uiso 1 1 calc R . . . .
C01J C 0.47470(15) 0.36770(13) 0.61108(10) 0.0462(6) Uani 1 1 d . . . . .
C01K C 0.43055(18) 0.43245(15) 0.54149(9) 0.0491(7) Uani 1 1 d . . . . .
C01L C 0.7250(2) 0.45985(13) 0.62886(9) 0.0510(7) Uani 1 1 d . . . . .
H01L H 0.7009 0.4251 0.6500 0.061 Uiso 1 1 calc R . . . .
C01M C 0.69742(18) 0.31925(14) 0.46690(8) 0.0485(6) Uani 1 1 d . . . . .
H01M H 0.6545 0.3433 0.4476 0.058 Uiso 1 1 calc R . . . .
C01N C 0.48329(17) 0.38219(16) 0.56212(11) 0.0556(8) Uani 1 1 d . . . . .
C01O C 0.82374(19) 0.24957(14) 0.52288(10) 0.0569(7) Uani 1 1 d . . . . .
H01O H 0.8671 0.2253 0.5418 0.068 Uiso 1 1 calc R . . . .
C01P C 0.95379(17) 0.35480(16) 0.59364(10) 0.0548(7) Uani 1 1 d . . . . .
B01Q B 0.28856(15) 0.49615(12) 0.65769(8) 0.0252(5) Uani 1 1 d . . . . .
C01R C 0.7239(2) 0.25409(17) 0.45398(10) 0.0624(8) Uani 1 1 d . . . . .
H01R H 0.6984 0.2323 0.4260 0.075 Uiso 1 1 calc R . . . .
C01S C 0.82874(19) 0.49411(14) 0.56611(11) 0.0564(7) Uani 1 1 d . . . . .
H01S H 0.8757 0.4828 0.5441 0.068 Uiso 1 1 calc R . . . .
C01T C 0.6918(2) 0.52732(15) 0.62994(10) 0.0711(9) Uani 1 1 d . . . . .
H01T H 0.6449 0.5391 0.6518 0.085 Uiso 1 1 calc R . . . .
C01U C 0.7871(2) 0.21927(16) 0.48091(12) 0.0708(9) Uani 1 1 d . . . . .
H01U H 0.8062 0.1741 0.4709 0.085 Uiso 1 1 calc R . . . .
C01V C 0.7266(3) 0.57723(15) 0.59938(12) 0.0739(10) Uani 1 1 d . . . . .
H01V H 0.7031 0.6234 0.6000 0.089 Uiso 1 1 calc R . . . .
C01W C 0.7949(2) 0.56120(15) 0.56804(13) 0.0728(9) Uani 1 1 d . . . . .
H01W H 0.8191 0.5965 0.5475 0.087 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 C013 1.777(2) . ?
P001 C017 1.780(2) . ?
P001 C01B 1.779(2) . ?
P001 C01P 1.875(3) . ?
F002 C00Q 1.357(2) . ?
F003 C011 1.357(2) . ?
F004 C00Y 1.351(2) . ?
F005 C00S 1.355(2) . ?
F006 C014 1.359(2) . ?
F007 C00Z 1.345(2) . ?
F008 C00V 1.350(2) . ?
F009 C01A 1.349(2) . ?
F00A C00P 1.348(2) . ?
F00B C010 1.347(2) . ?
F00C C012 1.340(2) . ?
F00D C01E 1.352(3) . ?
F00E C016 1.344(2) . ?
F00F C00X 1.350(2) . ?
F00G C00U 1.341(2) . ?
F00H C018 1.349(2) . ?
F00I C019 1.348(2) . ?
F00J C01J 1.350(3) . ?
F00K C01P 1.330(3) . ?
F00L C01K 1.352(3) . ?
F00M C01P 1.325(3) . ?
F00N C01P 1.326(3) . ?
F00O C01N 1.345(3) . ?
C00P C00S 1.376(3) . ?
C00P C00U 1.374(3) . ?
C00Q C00R 1.386(3) . ?
C00Q C010 1.380(3) . ?
C00R C00V 1.389(3) . ?
C00R B01Q 1.655(3) . ?
C00S C00W 1.387(3) . ?
C00T C00Y 1.386(3) . ?
C00T C014 1.392(3) . ?
C00T B01Q 1.655(3) . ?
C00U C00X 1.370(3) . ?
C00V C00Z 1.382(3) . ?
C00W C011 1.387(3) . ?
C00W B01Q 1.664(3) . ?
C00X C011 1.384(3) . ?
C00Y C016 1.379(3) . ?
C00Z C012 1.366(3) . ?
C010 C012 1.379(3) . ?
C013 C01C 1.379(3) . ?
C013 C01O 1.394(3) . ?
C014 C018 1.373(3) . ?
C015 C01A 1.391(3) . ?
C015 C01E 1.383(3) . ?
C015 B01Q 1.653(3) . ?
C016 C019 1.370(3) . ?
C017 C01D 1.389(3) . ?
C017 C01F 1.396(3) . ?
C018 C019 1.370(3) . ?
C01A C01J 1.376(3) . ?
C01B C01L 1.378(3) . ?
C01B C01S 1.395(3) . ?
C01C H01C 0.9500 . ?
C01C C01M 1.381(3) . ?
C01D H01D 0.9500 . ?
C01D C01H 1.383(3) . ?
C01E C01K 1.383(3) . ?
C01F H01F 0.9500 . ?
C01F C01G 1.385(3) . ?
C01G H01G 0.9500 . ?
C01G C01I 1.376(4) . ?
C01H H01H 0.9500 . ?
C01H C01I 1.375(3) . ?
C01I H01I 0.9500 . ?
C01J C01N 1.371(4) . ?
C01K C01N 1.365(4) . ?
C01L H01L 0.9500 . ?
C01L C01T 1.382(4) . ?
C01M H01M 0.9500 . ?
C01M C01R 1.353(4) . ?
C01O H01O 0.9500 . ?
C01O C01U 1.396(4) . ?
C01R H01R 0.9500 . ?
C01R C01U 1.371(4) . ?
C01S H01S 0.9500 . ?
C01S C01W 1.380(4) . ?
C01T H01T 0.9500 . ?
C01T C01V 1.370(4) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C01W 1.368(5) . ?
C01W H01W 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C013 P001 C017 110.34(10) . . ?
C013 P001 C01B 111.29(10) . . ?
C013 P001 C01P 107.18(12) . . ?
C017 P001 C01P 107.63(11) . . ?
C01B P001 C017 112.88(10) . . ?
C01B P001 C01P 107.24(13) . . ?
F00A C00P C00S 120.93(18) . . ?
F00A C00P C00U 119.86(18) . . ?
C00U C00P C00S 119.21(19) . . ?
F002 C00Q C00R 119.46(17) . . ?
F002 C00Q C010 115.94(17) . . ?
C010 C00Q C00R 124.60(18) . . ?
C00Q C00R C00V 113.04(17) . . ?
C00Q C00R B01Q 120.81(17) . . ?
C00V C00R B01Q 125.75(17) . . ?
F005 C00S C00P 115.63(17) . . ?
F005 C00S C00W 119.30(17) . . ?
C00P C00S C00W 125.07(18) . . ?
C00Y C00T C014 112.76(18) . . ?
C00Y C00T B01Q 126.90(17) . . ?
C014 C00T B01Q 119.92(17) . . ?
F00G C00U C00P 120.5(2) . . ?
F00G C00U C00X 120.77(19) . . ?
C00X C00U C00P 118.69(18) . . ?
F008 C00V C00R 121.10(17) . . ?
F008 C00V C00Z 114.69(17) . . ?
C00Z C00V C00R 124.21(18) . . ?
C00S C00W C011 112.98(17) . . ?
C00S C00W B01Q 118.63(17) . . ?
C011 C00W B01Q 128.15(17) . . ?
F00F C00X C00U 119.72(18) . . ?
F00F C00X C011 120.19(19) . . ?
C00U C00X C011 120.07(19) . . ?
F004 C00Y C00T 120.92(17) . . ?
F004 C00Y C016 114.38(18) . . ?
C016 C00Y C00T 124.70(18) . . ?
F007 C00Z C00V 120.01(18) . . ?
F007 C00Z C012 119.95(18) . . ?
C012 C00Z C00V 120.04(18) . . ?
F00B C010 C00Q 120.21(18) . . ?
F00B C010 C012 120.29(18) . . ?
C012 C010 C00Q 119.50(18) . . ?
F003 C011 C00W 121.31(17) . . ?
F003 C011 C00X 114.85(17) . . ?
C00X C011 C00W 123.83(19) . . ?
F00C C012 C00Z 120.00(19) . . ?
F00C C012 C010 121.44(19) . . ?
C00Z C012 C010 118.56(18) . . ?
C01C C013 P001 118.73(17) . . ?
C01C C013 C01O 119.8(2) . . ?
C01O C013 P001 121.17(19) . . ?
F006 C014 C00T 119.29(18) . . ?
F006 C014 C018 116.23(17) . . ?
C018 C014 C00T 124.48(19) . . ?
C01A C015 B01Q 118.26(18) . . ?
C01E C015 C01A 113.37(19) . . ?
C01E C015 B01Q 128.2(2) . . ?
F00E C016 C00Y 120.35(18) . . ?
F00E C016 C019 120.25(19) . . ?
C019 C016 C00Y 119.4(2) . . ?
C01D C017 P001 117.87(16) . . ?
C01D C017 C01F 120.2(2) . . ?
C01F C017 P001 121.86(18) . . ?
F00H C018 C014 120.5(2) . . ?
F00H C018 C019 119.75(19) . . ?
C019 C018 C014 119.76(19) . . ?
F00I C019 C016 120.5(2) . . ?
F00I C019 C018 120.6(2) . . ?
C016 C019 C018 118.89(19) . . ?
F009 C01A C015 118.92(18) . . ?
F009 C01A C01J 116.5(2) . . ?
C01J C01A C015 124.5(2) . . ?
C01L C01B P001 118.95(17) . . ?
C01L C01B C01S 120.3(2) . . ?
C01S C01B P001 120.6(2) . . ?
C013 C01C H01C 119.7 . . ?
C013 C01C C01M 120.5(2) . . ?
C01M C01C H01C 119.7 . . ?
C017 C01D H01D 120.1 . . ?
C01H C01D C017 119.8(2) . . ?
C01H C01D H01D 120.1 . . ?
F00D C01E C015 121.0(2) . . ?
F00D C01E C01K 115.1(2) . . ?
C01K C01E C015 123.9(2) . . ?
C017 C01F H01F 120.6 . . ?
C01G C01F C017 118.9(2) . . ?
C01G C01F H01F 120.6 . . ?
C01F C01G H01G 119.7 . . ?
C01I C01G C01F 120.6(2) . . ?
C01I C01G H01G 119.7 . . ?
C01D C01H H01H 120.0 . . ?
C01I C01H C01D 119.9(2) . . ?
C01I C01H H01H 120.0 . . ?
C01G C01I H01I 119.7 . . ?
C01H C01I C01G 120.5(2) . . ?
C01H C01I H01I 119.7 . . ?
F00J C01J C01A 120.9(2) . . ?
F00J C01J C01N 120.0(2) . . ?
C01N C01J C01A 119.1(2) . . ?
F00L C01K C01E 120.2(3) . . ?
F00L C01K C01N 120.1(2) . . ?
C01N C01K C01E 119.7(2) . . ?
C01B C01L H01L 120.1 . . ?
C01B C01L C01T 119.7(3) . . ?
C01T C01L H01L 120.1 . . ?
C01C C01M H01M 120.0 . . ?
C01R C01M C01C 120.0(3) . . ?
C01R C01M H01M 120.0 . . ?
F00O C01N C01J 119.9(3) . . ?
F00O C01N C01K 120.8(3) . . ?
C01K C01N C01J 119.3(2) . . ?
C013 C01O H01O 120.8 . . ?
C013 C01O C01U 118.3(3) . . ?
C01U C01O H01O 120.8 . . ?
F00K C01P P001 110.48(17) . . ?
F00M C01P P001 110.73(19) . . ?
F00M C01P F00K 107.6(2) . . ?
F00M C01P F00N 108.5(2) . . ?
F00N C01P P001 111.2(2) . . ?
F00N C01P F00K 108.1(2) . . ?
C00R B01Q C00W 113.81(15) . . ?
C00T B01Q C00R 101.74(15) . . ?
C00T B01Q C00W 113.11(16) . . ?
C015 B01Q C00R 112.30(16) . . ?
C015 B01Q C00T 114.21(16) . . ?
C015 B01Q C00W 102.16(16) . . ?
C01M C01R H01R 119.7 . . ?
C01M C01R C01U 120.6(3) . . ?
C01U C01R H01R 119.7 . . ?
C01B C01S H01S 120.5 . . ?
C01W C01S C01B 119.0(3) . . ?
C01W C01S H01S 120.5 . . ?
C01L C01T H01T 120.0 . . ?
C01V C01T C01L 119.9(3) . . ?
C01V C01T H01T 120.0 . . ?
C01O C01U H01U 119.6 . . ?
C01R C01U C01O 120.7(3) . . ?
C01R C01U H01U 119.6 . . ?
C01T C01V H01V 119.7 . . ?
C01W C01V C01T 120.7(3) . . ?
C01W C01V H01V 119.7 . . ?
C01S C01W H01W 119.8 . . ?
C01V C01W C01S 120.5(3) . . ?
C01V C01W H01W 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
