# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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. 
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#######################################################################

data_mo_gurkiran_imidazoliumpf6_0m
_database_code_depnum_ccdc_archive 'CCDC 2282623'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 N2, F6 P'
_chemical_formula_sum            'C21 H25 F6 N2 P'
_chemical_formula_weight         450.40
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   8.7080(2)
_cell_length_b                   16.5031(4)
_cell_length_c                   15.1826(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.1630(10)
_cell_angle_gamma                90
_cell_volume                     2154.03(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1255 before and 0.0935 after correction.
The Ratio of minimum to maximum transmission is 0.6196.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.1060
-1.00 1.00 -1.00 0.1120
-1.00 0.00 0.00 0.0930
-1.00 -1.00 1.00 0.1120
-1.00 -1.00 0.00 0.1480
-1.00 0.00 -1.00 0.1260
-1.00 1.00 1.00 0.0900
-1.00 0.00 1.00 0.0980
0.00 -1.00 1.00 0.1190
0.00 1.00 -1.00 0.1100
0.00 -1.00 0.00 0.1480
0.00 1.00 0.00 0.1440
0.00 1.00 1.00 0.1020
0.00 -1.00 -1.00 0.1410
0.00 0.00 1.00 0.0940
0.00 0.00 -1.00 0.1300
1.00 -1.00 1.00 0.1380
1.00 0.00 0.00 0.1220
1.00 1.00 -1.00 0.1220
1.00 0.00 1.00 0.1180
1.00 1.00 1.00 0.1420
1.00 -1.00 -1.00 0.1430
1.00 0.00 -1.00 0.1010

_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.238
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44228
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.468
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4196
_reflns_number_total             4738
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.034
_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)+(0.0395P)²+1.0841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0973
_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. Restrained distances
 P1-F1 \\sim P1-F1A
 with sigma of 0.02
 P1-F2 \\sim P1-F2A
 with sigma of 0.02
 P1-F3 \\sim P1-F3A
 with sigma of 0.02
 P1-F5 \\sim P1-F5A
 with sigma of 0.02
 P1-F6 \\sim P1-F6A
 with sigma of 0.02
 P1-F1 \\sim P1A-F1
 with sigma of 0.02
 P1-F2 \\sim P1A-F2
 with sigma of 0.02
 P1-F3 \\sim P1A-F3
 with sigma of 0.02
 P1-F4 \\sim P1A-F4
 with sigma of 0.02
 P1-F5 \\sim P1A-F5
 with sigma of 0.02
 P1-F6 \\sim P1A-F6
 with sigma of 0.02
 P1-F1A \\sim P1A-F1A
 with sigma of 0.02
 P1-F2A \\sim P1A-F2A
 with sigma of 0.02
 P1-F3A \\sim P1A-F3A
 with sigma of 0.02
 P1-F5A \\sim P1A-F5A
 with sigma of 0.02
 P1-F6A \\sim P1A-F6A
 with sigma of 0.02
 P1-F7 \\sim P1A-F7
 with sigma of 0.02
3. Others
 Fixed Sof: P1(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F1A(0.5)
 F2A(0.5) F3A(0.5) F5A(0.5) F6A(0.5) F7(0.5) P1A(0.5)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C17(H17)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C20(H20), C21(H21)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_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 0.7758(4) 0.1031(2) 0.6626(2) 0.0406(11) Uani 0.5 1 d . . P A 1
F1 F 0.7631(7) 0.1706(4) 0.7406(5) 0.080(2) Uani 0.5 1 d . . P B 2
F2 F 0.7841(9) 0.0405(4) 0.5907(5) 0.087(2) Uani 0.5 1 d . . P B 2
F3 F 0.7101(9) 0.0343(4) 0.7316(4) 0.0297(8) Uani 0.5 1 d . . P A 1
F4 F 0.8345(15) 0.1579(7) 0.5913(8) 0.0435(12) Uani 0.5 1 d . . P A 1
F5 F 0.9465(6) 0.0605(4) 0.6848(4) 0.0478(12) Uani 0.5 1 d . . P A 1
F6 F 0.6076(8) 0.1348(5) 0.6365(6) 0.0531(17) Uani 0.5 1 d . . P A 1
N1 N 0.33811(12) 0.19956(6) 0.42953(7) 0.0153(2) Uani 1 1 d . . . . .
N2 N 0.52274(12) 0.17380(6) 0.35313(7) 0.0153(2) Uani 1 1 d . . . . .
C1 C 0.37448(17) 0.46785(8) 0.60426(10) 0.0275(3) Uani 1 1 d . . . . .
H1 H 0.357040 0.513768 0.639085 0.033 Uiso 1 1 calc R U . . .
C2 C 0.32844(16) 0.46907(8) 0.51322(10) 0.0254(3) Uani 1 1 d . . . . .
H2 H 0.279694 0.516004 0.485293 0.031 Uiso 1 1 calc R U . . .
C3 C 0.35302(14) 0.40187(8) 0.46198(9) 0.0190(3) Uani 1 1 d . . . . .
H3 H 0.322493 0.403287 0.399079 0.023 Uiso 1 1 calc R U . . .
C4 C 0.42208(14) 0.33275(7) 0.50264(8) 0.0154(2) Uani 1 1 d . . . . .
C5 C 0.44565(13) 0.26201(7) 0.44649(8) 0.0140(2) Uani 1 1 d . . . . .
C6 C 0.56096(14) 0.24635(7) 0.39771(8) 0.0137(2) Uani 1 1 d . . . . .
C7 C 0.69899(14) 0.29501(7) 0.38803(8) 0.0136(2) Uani 1 1 d . . . . .
C8 C 0.72760(15) 0.31802(7) 0.30329(8) 0.0162(2) Uani 1 1 d . . . . .
H8 H 0.657559 0.302354 0.251587 0.019 Uiso 1 1 calc R U . . .
C9 C 0.85812(15) 0.36365(7) 0.29494(8) 0.0186(3) Uani 1 1 d . . . . .
H9 H 0.878623 0.378064 0.237353 0.022 Uiso 1 1 calc R U . . .
C10 C 0.95882(15) 0.38834(8) 0.37008(9) 0.0192(3) Uani 1 1 d . . . . .
H10 H 1.047568 0.420064 0.364013 0.023 Uiso 1 1 calc R U . . .
C11 C 0.19260(14) 0.19129(8) 0.46849(8) 0.0189(3) Uani 1 1 d . . . . .
H11 H 0.165290 0.245885 0.490021 0.023 Uiso 1 1 calc R U . . .
C12 C 0.22158(18) 0.13512(12) 0.54807(10) 0.0372(4) Uani 1 1 d . . . . .
H12A H 0.245750 0.080726 0.528282 0.056 Uiso 1 1 calc R U . . .
H12B H 0.128403 0.132797 0.576656 0.056 Uiso 1 1 calc R U . . .
H12C H 0.309372 0.155419 0.590846 0.056 Uiso 1 1 calc R U . . .
C13 C 0.05954(15) 0.16331(8) 0.39831(10) 0.0237(3) Uani 1 1 d . . . . .
H13A H 0.049898 0.199732 0.346744 0.035 Uiso 1 1 calc R U . . .
H13B H -0.037455 0.163997 0.423353 0.035 Uiso 1 1 calc R U . . .
H13C H 0.080157 0.108105 0.379466 0.035 Uiso 1 1 calc R U . . .
C14 C 0.38873(14) 0.14708(8) 0.37391(8) 0.0178(3) Uani 1 1 d . . . . .
H14 H 0.337478 0.098449 0.352540 0.021 Uiso 1 1 calc R U . . .
C15 C 0.92994(15) 0.36665(8) 0.45441(8) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.998458 0.384147 0.505931 0.022 Uiso 1 1 calc R U . . .
C16 C 0.80131(14) 0.31952(7) 0.46364(8) 0.0160(2) Uani 1 1 d . . . . .
H16 H 0.782981 0.303983 0.521309 0.019 Uiso 1 1 calc R U . . .
C17 C 0.61776(15) 0.12803(7) 0.29684(8) 0.0175(3) Uani 1 1 d . . . . .
H17 H 0.711479 0.161397 0.291009 0.021 Uiso 1 1 calc R U . . .
C18 C 0.67329(16) 0.04937(8) 0.34350(9) 0.0219(3) Uani 1 1 d . . . . .
H18A H 0.583975 0.013736 0.345764 0.033 Uiso 1 1 calc R U . . .
H18B H 0.724863 0.061170 0.404325 0.033 Uiso 1 1 calc R U . . .
H18C H 0.746835 0.022489 0.310479 0.033 Uiso 1 1 calc R U . . .
C19 C 0.52554(18) 0.11598(9) 0.20395(9) 0.0271(3) Uani 1 1 d . . . . .
H19A H 0.491615 0.168751 0.178314 0.041 Uiso 1 1 calc R U . . .
H19B H 0.434305 0.082173 0.207734 0.041 Uiso 1 1 calc R U . . .
H19C H 0.591267 0.089265 0.165929 0.041 Uiso 1 1 calc R U . . .
C20 C 0.46940(19) 0.33158(9) 0.59464(9) 0.0296(3) Uani 1 1 d . . . . .
H20 H 0.517285 0.284623 0.622979 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4459(2) 0.39995(10) 0.64485(10) 0.0349(4) Uani 1 1 d . . . . .
H21 H 0.479431 0.399714 0.707530 0.042 Uiso 1 1 calc R U . . .
F1A F 0.8238(5) 0.1627(4) 0.7377(4) 0.0545(12) Uani 0.5 1 d . . P A 1
F2A F 0.7373(8) 0.0320(4) 0.5871(4) 0.0489(12) Uani 0.5 1 d . . P A 1
F3A F 0.7020(12) 0.0446(6) 0.7184(5) 0.065(2) Uani 0.5 1 d . . P B 2
F5A F 0.9368(6) 0.0771(4) 0.7152(4) 0.083(2) Uani 0.5 1 d . . P B 2
F6A F 0.6148(8) 0.1357(6) 0.6183(7) 0.079(2) Uani 0.5 1 d . . P B 2
F7 F 0.8601(16) 0.1714(8) 0.6123(8) 0.064(3) Uani 0.5 1 d . . P B 2
P1A P 0.7772(2) 0.10163(13) 0.66359(13) 0.0084(5) Uani 0.5 1 d . . P B 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
P1 F3 1.704(8) . ?
P1 F4 1.557(13) . ?
P1 F5 1.631(6) . ?
P1 F6 1.546(8) . ?
P1 F1A 1.514(6) . ?
P1 F2A 1.636(6) . ?
F1 P1A 1.650(6) . ?
F2 P1A 1.506(6) . ?
N1 C5 1.3887(15) . ?
N1 C11 1.4875(15) . ?
N1 C14 1.3327(16) . ?
N2 C6 1.3894(15) . ?
N2 C14 1.3316(16) . ?
N2 C17 1.4869(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(2) . ?
C1 C21 1.379(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.3906(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3877(17) . ?
C4 C5 1.4792(16) . ?
C4 C20 1.3920(18) . ?
C5 C6 1.3639(16) . ?
C6 C7 1.4722(16) . ?
C7 C8 1.4013(16) . ?
C7 C16 1.3962(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3859(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.3849(18) . ?
C10 H10 0.9500 . ?
C10 C15 1.3904(18) . ?
C11 H11 1.0000 . ?
C11 C12 1.512(2) . ?
C11 C13 1.5159(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.3889(18) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C17 C18 1.5206(18) . ?
C17 C19 1.5208(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.395(2) . ?
C21 H21 0.9500 . ?
F3A P1A 1.476(9) . ?
F5A P1A 1.537(6) . ?
F6A P1A 1.575(9) . ?
F7 P1A 1.622(14) . ?

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
F4 P1 F3 173.3(5) . . ?
F4 P1 F5 90.3(6) . . ?
F4 P1 F2A 89.0(4) . . ?
F5 P1 F3 88.3(4) . . ?
F5 P1 F2A 85.1(4) . . ?
F6 P1 F3 89.2(4) . . ?
F6 P1 F4 91.6(6) . . ?
F6 P1 F5 173.8(5) . . ?
F6 P1 F2A 89.1(5) . . ?
F1A P1 F3 92.8(4) . . ?
F1A P1 F4 93.7(5) . . ?
F1A P1 F5 89.4(3) . . ?
F1A P1 F6 96.3(5) . . ?
F1A P1 F2A 173.9(4) . . ?
F2A P1 F3 84.4(3) . . ?
C5 N1 C11 125.90(10) . . ?
C14 N1 C5 108.57(10) . . ?
C14 N1 C11 125.52(10) . . ?
C6 N2 C17 127.28(10) . . ?
C14 N2 C6 108.72(10) . . ?
C14 N2 C17 123.84(10) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C21 119.95(12) . . ?
C21 C1 H1 120.0 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.25(13) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.07(12) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.85(11) . . ?
C3 C4 C20 119.73(12) . . ?
C20 C4 C5 121.42(11) . . ?
N1 C5 C4 122.77(10) . . ?
C6 C5 N1 106.96(10) . . ?
C6 C5 C4 130.11(11) . . ?
N2 C6 C7 123.88(10) . . ?
C5 C6 N2 106.72(10) . . ?
C5 C6 C7 129.36(11) . . ?
C8 C7 C6 120.45(11) . . ?
C16 C7 C6 120.02(11) . . ?
C16 C7 C8 119.53(11) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.97(11) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.36(11) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C15 119.95(12) . . ?
C15 C10 H10 120.0 . . ?
N1 C11 H11 108.0 . . ?
N1 C11 C12 109.25(10) . . ?
N1 C11 C13 110.65(10) . . ?
C12 C11 H11 108.0 . . ?
C12 C11 C13 112.74(12) . . ?
C13 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14 125.5 . . ?
N2 C14 N1 109.01(11) . . ?
N2 C14 H14 125.5 . . ?
C10 C15 H15 119.9 . . ?
C16 C15 C10 120.27(12) . . ?
C16 C15 H15 119.9 . . ?
C7 C16 H16 120.0 . . ?
C15 C16 C7 119.91(11) . . ?
C15 C16 H16 120.0 . . ?
N2 C17 H17 107.9 . . ?
N2 C17 C18 109.31(10) . . ?
N2 C17 C19 109.85(10) . . ?
C18 C17 H17 107.9 . . ?
C18 C17 C19 113.72(11) . . ?
C19 C17 H17 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20 120.3 . . ?
C4 C20 C21 119.43(13) . . ?
C21 C20 H20 120.3 . . ?
C1 C21 C20 120.54(14) . . ?
C1 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
F2 P1A F1 177.4(4) . . ?
F2 P1A F5A 93.4(4) . . ?
F2 P1A F6A 93.2(5) . . ?
F2 P1A F7 92.8(5) . . ?
F3A P1A F1 87.2(4) . . ?
F3A P1A F2 93.5(5) . . ?
F3A P1A F5A 89.5(5) . . ?
F3A P1A F6A 91.4(5) . . ?
F3A P1A F7 173.7(6) . . ?
F5A P1A F1 89.1(3) . . ?
F5A P1A F6A 173.2(5) . . ?
F5A P1A F7 89.8(5) . . ?
F6A P1A F1 84.3(5) . . ?
F6A P1A F7 88.5(6) . . ?
F7 P1A F1 86.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C6 N2 -1.03(13) . . . . ?
N1 C5 C6 C7 176.85(11) . . . . ?
N2 C6 C7 C8 52.84(16) . . . . ?
N2 C6 C7 C16 -128.07(12) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C2 C1 C21 C20 -1.3(2) . . . . ?
C2 C3 C4 C5 179.55(12) . . . . ?
C2 C3 C4 C20 -1.28(19) . . . . ?
C3 C4 C5 N1 -92.70(14) . . . . ?
C3 C4 C5 C6 82.08(17) . . . . ?
C3 C4 C20 C21 0.3(2) . . . . ?
C4 C5 C6 N2 -176.44(11) . . . . ?
C4 C5 C6 C7 1.4(2) . . . . ?
C4 C20 C21 C1 0.9(2) . . . . ?
C5 N1 C11 C12 -96.89(15) . . . . ?
C5 N1 C11 C13 138.42(12) . . . . ?
C5 N1 C14 N2 -1.10(14) . . . . ?
C5 C4 C20 C21 179.49(14) . . . . ?
C5 C6 C7 C8 -124.72(14) . . . . ?
C5 C6 C7 C16 54.37(18) . . . . ?
C6 N2 C14 N1 0.44(14) . . . . ?
C6 N2 C17 C18 111.46(13) . . . . ?
C6 N2 C17 C19 -123.12(13) . . . . ?
C6 C7 C8 C9 -179.83(11) . . . . ?
C6 C7 C16 C15 -178.84(11) . . . . ?
C7 C8 C9 C10 -1.52(18) . . . . ?
C8 C7 C16 C15 0.26(17) . . . . ?
C8 C9 C10 C15 0.63(19) . . . . ?
C9 C10 C15 C16 0.72(19) . . . . ?
C10 C15 C16 C7 -1.16(18) . . . . ?
C11 N1 C5 C4 -4.24(18) . . . . ?
C11 N1 C5 C6 179.94(11) . . . . ?
C11 N1 C14 N2 -179.71(11) . . . . ?
C14 N1 C5 C4 177.15(11) . . . . ?
C14 N1 C5 C6 1.33(13) . . . . ?
C14 N1 C11 C12 81.49(16) . . . . ?
C14 N1 C11 C13 -43.20(16) . . . . ?
C14 N2 C6 C5 0.39(13) . . . . ?
C14 N2 C6 C7 -177.64(11) . . . . ?
C14 N2 C17 C18 -63.35(15) . . . . ?
C14 N2 C17 C19 62.07(15) . . . . ?
C16 C7 C8 C9 1.07(17) . . . . ?
C17 N2 C6 C5 -175.06(11) . . . . ?
C17 N2 C6 C7 6.91(18) . . . . ?
C17 N2 C14 N1 176.08(11) . . . . ?
C20 C4 C5 N1 88.14(16) . . . . ?
C20 C4 C5 C6 -97.08(17) . . . . ?
C21 C1 C2 C3 0.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gk_sspf6rt_a
_database_code_depnum_ccdc_archive 'CCDC 2282624'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 P, C21 H27 N2'
_chemical_formula_sum            'C21 H27 F6 N2 P'
_chemical_formula_weight         452.41
_chemical_absolute_configuration .
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3657(2)
_cell_length_b                   16.1664(3)
_cell_length_c                   13.9209(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.7850(10)
_cell_angle_gamma                90
_cell_volume                     2332.59(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1444 before and 0.0966 after correction.
The Ratio of minimum to maximum transmission is 0.6827.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      275.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8571
_reflns_number_total             9886
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 3478 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1537P)²+0.2358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C18-C26 \\sim C18A-C26A
 with sigma of 0.02
 C18-N4 \\sim C18A-N4
 with sigma of 0.02
 C19-C26 \\sim C19A-C26A
 with sigma of 0.04
 C19-N4 \\sim C19A-N4
 with sigma of 0.04
 C26-N4 \\sim C26A-N4
 with sigma of 0.04
 F2-P1 \\sim F2A-P1A
 with sigma of 0.02
 F9-P1 \\sim F9A-P1A
 with sigma of 0.02
 F10-P1 \\sim F10A-P1A
 with sigma of 0.02
 F13-P1 \\sim F13A-P1A
 with sigma of 0.02
 F2-F9 \\sim F2A-F9A
 with sigma of 0.04
 F2-F10 \\sim F2A-F10A
 with sigma of 0.04
 F2-F11 \\sim F2A-F11A
 with sigma of 0.04
 F2-F12 \\sim F2A-F12A
 with sigma of 0.04
 F2-F13 \\sim F2A-F13A
 with sigma of 0.04
 F9-F10 \\sim F9A-F10A
 with sigma of 0.04
 F9-F11 \\sim F9A-F11A
 with sigma of 0.04
 F9-F12 \\sim F9A-F12A
 with sigma of 0.04
 F9-F13 \\sim F9A-F13A
 with sigma of 0.04
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F10-F13 \\sim F10A-F13A
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F11-F13 \\sim F11A-F13A
 with sigma of 0.04
 F11-P1 \\sim F11A-P1A
 with sigma of 0.04
 F12-F13 \\sim F12A-F13A
 with sigma of 0.04
 F12-P1 \\sim F12A-P1A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(C18A) = Uanis(C19)
Uanis(C18) = Uanis(C26)
3. Others
 Fixed Sof: C18(0.5) H18(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) C18A(0.5) H18A(0.5) C19(0.5) H19A(0.5) H19B(0.5)
 H19C(0.5) C26A(0.5) H26D(0.5) H26E(0.5) H26F(0.5) P1(0.5) F2(0.5) F9(0.5)
 F10(0.5) F11(0.5) F12(0.5) F13(0.5) P1A(0.5) F2A(0.5) F9A(0.5) F10A(0.5)
 F11A(0.5) F12A(0.5) F13A(0.5)
4.a Ternary CH refined with riding coordinates:
 C5(H5), C33(H33), C39(H39), C40(H40), C13(H13), C15(H15), C16(H16), C18(H18),
 C18A(H18A)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C1(H1), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C21(H21), C22(H22), C23(H23), C24(H24)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C19A(H19D,H19E,H19F), C26(H26A,H26B,
 H26C), C19(H19A,H19B,H19C), C26A(H26D,H26E,H26F)
;
_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
P2 P 0.3291(2) 0.65973(11) 0.39781(10) 0.0979(5) Uani 1 1 d . . . . .
F1 F 0.2845(11) 0.7236(6) 0.3186(7) 0.208(4) Uani 1 1 d . . . . .
F3 F 0.2830(12) 0.5933(8) 0.3291(6) 0.255(6) Uani 1 1 d . . . . .
F5 F 0.2074(10) 0.6415(12) 0.4575(7) 0.271(7) Uani 1 1 d . . . . .
F6 F 0.4510(8) 0.6632(11) 0.3376(7) 0.247(5) Uani 1 1 d . . . . .
F7 F 0.3412(18) 0.7337(5) 0.4587(7) 0.286(8) Uani 1 1 d . . . . .
F8 F 0.3974(11) 0.6103(7) 0.4725(5) 0.226(4) Uani 1 1 d . . . . .
N1 N 0.7292(3) 0.4630(2) 0.5802(3) 0.0631(7) Uani 1 1 d . . . . .
N2 N 0.9275(3) 0.4158(3) 0.5741(3) 0.0677(8) Uani 1 1 d . . . . .
C2 C 0.5571(5) 0.4314(5) 0.6944(5) 0.0960(16) Uani 1 1 d . . . . .
H2A H 0.467854 0.441231 0.707981 0.144 Uiso 1 1 calc GR . . . .
H2B H 0.609990 0.455601 0.744128 0.144 Uiso 1 1 calc GR . . . .
H2C H 0.572698 0.372923 0.691865 0.144 Uiso 1 1 calc GR . . . .
C3 C 1.1435(6) 0.4300(8) 0.6405(9) 0.148(4) Uani 1 1 d . . . . .
H3A H 1.108067 0.454903 0.696872 0.223 Uiso 1 1 calc GR . . . .
H3B H 1.162515 0.472180 0.594298 0.223 Uiso 1 1 calc GR . . . .
H3C H 1.221346 0.400947 0.657507 0.223 Uiso 1 1 calc GR . . . .
C4 C 0.7292(7) 0.6700(4) 0.5095(7) 0.113(2) Uani 1 1 d . . . . .
H4 H 0.681613 0.661754 0.453152 0.136 Uiso 1 1 calc R . . . .
C5 C 0.7894(4) 0.5209(3) 0.5117(3) 0.0664(9) Uani 1 1 d . . . . .
H5 H 0.739271 0.521692 0.451530 0.080 Uiso 1 1 calc R . . . .
C6 C 0.7952(5) 0.6068(3) 0.5535(4) 0.0780(12) Uani 1 1 d . . . . .
C27 C 0.9314(4) 0.4390(3) 0.3969(3) 0.0701(10) Uani 1 1 d . . . . .
C28 C 0.9975(6) 0.4781(4) 0.3245(5) 0.0988(17) Uani 1 1 d . . . . .
H28 H 1.041647 0.526787 0.338597 0.119 Uiso 1 1 calc R . . . .
C29 C 1.0004(9) 0.4481(6) 0.2336(5) 0.116(2) Uani 1 1 d . . . . .
H29 H 1.047465 0.475265 0.186719 0.139 Uiso 1 1 calc R . . . .
C30 C 0.9329(9) 0.3772(6) 0.2113(5) 0.115(2) Uani 1 1 d . . . . .
H30 H 0.933285 0.356431 0.148941 0.138 Uiso 1 1 calc R . . . .
C31 C 0.8667(7) 0.3381(4) 0.2797(5) 0.0986(17) Uani 1 1 d . . . . .
H31 H 0.819865 0.290695 0.264415 0.118 Uiso 1 1 calc R . . . .
C32 C 0.8677(5) 0.3678(3) 0.3736(4) 0.0804(12) Uani 1 1 d . . . . .
H32 H 0.824293 0.338839 0.420927 0.096 Uiso 1 1 calc R . . . .
C33 C 0.9219(4) 0.4780(3) 0.4950(3) 0.0663(9) Uani 1 1 d . . . . .
H33 H 0.991653 0.518300 0.503852 0.080 Uiso 1 1 calc R . . . .
C34 C 0.8135(4) 0.4104(3) 0.6134(3) 0.0637(8) Uani 1 1 d . . . . .
H34 H 0.794477 0.372031 0.660939 0.076 Uiso 1 1 calc R . . . .
C35 C 0.7378(8) 0.7523(5) 0.5564(9) 0.131(4) Uani 1 1 d . . . . .
H35 H 0.694063 0.797328 0.530034 0.157 Uiso 1 1 calc R . . . .
C36 C 0.8086(10) 0.7616(5) 0.6369(9) 0.129(3) Uani 1 1 d . . . . .
H36 H 0.813417 0.813857 0.664814 0.155 Uiso 1 1 calc R . . . .
C37 C 0.8721(11) 0.6998(5) 0.6788(8) 0.133(3) Uani 1 1 d . . . . .
H37 H 0.920253 0.708734 0.734645 0.159 Uiso 1 1 calc R . . . .
C38 C 0.8655(7) 0.6213(4) 0.6377(5) 0.0973(17) Uani 1 1 d . . . . .
H38 H 0.908966 0.577684 0.667161 0.117 Uiso 1 1 calc R . . . .
C39 C 0.5892(4) 0.4692(3) 0.6008(4) 0.0737(11) Uani 1 1 d . . . . .
H39 H 0.566121 0.527937 0.603196 0.088 Uiso 1 1 calc R . . . .
C40 C 1.0468(4) 0.3698(4) 0.5976(4) 0.0847(13) Uani 1 1 d . . . . .
H40 H 1.081975 0.347485 0.537987 0.102 Uiso 1 1 calc R . . . .
C41 C 0.5149(5) 0.4295(5) 0.5164(5) 0.1007(18) Uani 1 1 d . . . . .
H41A H 0.523577 0.370452 0.519703 0.151 Uiso 1 1 calc GR . . . .
H41B H 0.549311 0.449091 0.456921 0.151 Uiso 1 1 calc GR . . . .
H41C H 0.425335 0.444176 0.519913 0.151 Uiso 1 1 calc GR . . . .
C42 C 1.0217(8) 0.2989(6) 0.6653(9) 0.137(3) Uani 1 1 d . . . . .
H42A H 1.098390 0.266048 0.672131 0.206 Uiso 1 1 calc GR . . . .
H42B H 0.952901 0.265346 0.639873 0.206 Uiso 1 1 calc GR . . . .
H42C H 0.997856 0.320297 0.726871 0.206 Uiso 1 1 calc GR . . . .
N3 N 0.4270(5) 0.4972(3) 1.0955(3) 0.0936(14) Uani 1 1 d . . . . .
N4 N 0.3105(7) 0.6011(4) 1.0434(3) 0.111(2) Uani 1 1 d D . . . .
C1 C 0.2821(6) 0.5964(3) 0.7898(3) 0.0805(12) Uani 1 1 d . . . . .
H1 H 0.199079 0.574702 0.791145 0.097 Uiso 1 1 calc R . . . .
C7 C 0.3540(5) 0.3905(3) 0.9767(4) 0.0835(13) Uani 1 1 d . . . . .
C8 C 0.4101(9) 0.3403(4) 0.9085(6) 0.117(2) Uani 1 1 d . . . . .
H8 H 0.480864 0.359332 0.874571 0.141 Uiso 1 1 calc R . . . .
C9 C 0.3618(15) 0.2621(6) 0.8903(10) 0.165(5) Uani 1 1 d . . . . .
H9 H 0.398419 0.228408 0.843827 0.198 Uiso 1 1 calc R . . . .
C10 C 0.2582(13) 0.2351(7) 0.9427(14) 0.168(6) Uani 1 1 d . . . . .
H10 H 0.226266 0.182311 0.930793 0.201 Uiso 1 1 calc R . . . .
C11 C 0.2017(10) 0.2804(8) 1.0090(10) 0.147(4) Uani 1 1 d . . . . .
H11 H 0.132239 0.260236 1.043585 0.176 Uiso 1 1 calc R . . . .
C12 C 0.2509(7) 0.3599(6) 1.0251(8) 0.126(3) Uani 1 1 d . . . . .
H12 H 0.211640 0.393258 1.070602 0.151 Uiso 1 1 calc R . . . .
C13 C 0.4096(5) 0.4762(3) 0.9937(3) 0.0757(11) Uani 1 1 d . . . . .
H13 H 0.492545 0.480837 0.961195 0.091 Uiso 1 1 calc R . . . .
C14 C 0.3724(9) 0.5672(4) 1.1144(4) 0.111(2) Uani 1 1 d . . . . .
H14 H 0.377333 0.591429 1.174867 0.134 Uiso 1 1 calc R . . . .
C15 C 0.3175(5) 0.5472(3) 0.9578(3) 0.0779(12) Uani 1 1 d . . . . .
H15 H 0.231786 0.523806 0.944706 0.093 Uiso 1 1 calc R . . . .
C16 C 0.5248(9) 0.4535(4) 1.1575(5) 0.114(2) Uani 1 1 d . . . . .
H16 H 0.568280 0.412122 1.117971 0.137 Uiso 1 1 calc R . . . .
C17 C 0.6242(9) 0.5127(8) 1.1943(9) 0.145(4) Uani 1 1 d . . . . .
H17A H 0.584546 0.551720 1.236706 0.218 Uiso 1 1 calc GR . . . .
H17B H 0.661510 0.541685 1.141251 0.218 Uiso 1 1 calc GR . . . .
H17C H 0.690389 0.482913 1.228498 0.218 Uiso 1 1 calc GR . . . .
C20 C 0.3626(4) 0.5908(3) 0.8697(3) 0.0685(9) Uani 1 1 d . . . . .
C21 C 0.3272(9) 0.6349(5) 0.7077(4) 0.106(2) Uani 1 1 d . . . . .
H21 H 0.274225 0.637051 0.653267 0.128 Uiso 1 1 calc R . . . .
C22 C 0.4454(9) 0.6692(5) 0.7047(5) 0.109(2) Uani 1 1 d . . . . .
H22 H 0.472478 0.695736 0.649241 0.130 Uiso 1 1 calc R . . . .
C23 C 0.5258(8) 0.6648(5) 0.7837(6) 0.112(2) Uani 1 1 d . . . . .
H23 H 0.607297 0.688771 0.782207 0.134 Uiso 1 1 calc R . . . .
C24 C 0.4851(6) 0.6247(4) 0.8655(4) 0.0905(14) Uani 1 1 d . . . . .
H24 H 0.540619 0.620389 0.918280 0.109 Uiso 1 1 calc R . . . .
C25 C 0.4538(13) 0.4083(8) 1.2365(8) 0.167(5) Uani 1 1 d . . . . .
H25A H 0.512674 0.372523 1.270271 0.251 Uiso 1 1 calc GR . . . .
H25B H 0.385099 0.376080 1.208617 0.251 Uiso 1 1 calc GR . . . .
H25C H 0.418645 0.447873 1.280419 0.251 Uiso 1 1 calc GR . . . .
C18 C 0.2566(16) 0.6868(9) 1.0606(12) 0.098(3) Uani 0.5 1 d D . P A 1
H18 H 0.302112 0.711446 1.115798 0.117 Uiso 0.5 1 calc R . P A 1
C19A C 0.263(5) 0.7443(14) 0.9795(13) 0.25(2) Uani 0.5 1 d D . P A 1
H19D H 0.350792 0.760065 0.969349 0.375 Uiso 0.5 1 calc GR . P A 1
H19E H 0.212475 0.792666 0.993289 0.375 Uiso 0.5 1 calc GR . P A 1
H19F H 0.228940 0.717923 0.922766 0.375 Uiso 0.5 1 calc GR . P A 1
C26 C 0.1164(16) 0.6734(9) 1.0869(15) 0.098(3) Uani 0.5 1 d D . P A 1
H26A H 0.112270 0.646436 1.148225 0.146 Uiso 0.5 1 calc GR . P A 1
H26B H 0.075092 0.639477 1.038987 0.146 Uiso 0.5 1 calc GR . P A 1
H26C H 0.073207 0.725856 1.090126 0.146 Uiso 0.5 1 calc GR . P A 1
C18A C 0.198(2) 0.6625(11) 1.0372(15) 0.120(4) Uani 0.5 1 d D . P A 2
H18A H 0.152035 0.655818 0.975614 0.145 Uiso 0.5 1 calc R . P A 2
C19 C 0.2900(17) 0.7427(10) 1.0328(19) 0.120(4) Uani 0.5 1 d D . P A 2
H19A H 0.238880 0.790851 1.018797 0.181 Uiso 0.5 1 calc GR . P A 2
H19B H 0.352693 0.735267 0.983431 0.181 Uiso 0.5 1 calc GR . P A 2
H19C H 0.333385 0.749804 1.093642 0.181 Uiso 0.5 1 calc GR . P A 2
C26A C 0.1058(16) 0.6509(14) 1.1178(10) 0.099(5) Uani 0.5 1 d D . P A 2
H26D H 0.046149 0.696314 1.118792 0.149 Uiso 0.5 1 calc GR . P A 2
H26E H 0.152929 0.648886 1.177566 0.149 Uiso 0.5 1 calc GR . P A 2
H26F H 0.059309 0.600115 1.108677 0.149 Uiso 0.5 1 calc GR . P A 2
P1 P 0.8693(7) 0.4898(4) 0.9129(5) 0.0687(17) Uani 0.5 1 d D . P B 1
F2 F 0.757(2) 0.4462(13) 0.954(3) 0.228(16) Uani 0.5 1 d D . P B 1
F9 F 0.999(2) 0.529(3) 0.8928(19) 0.273(19) Uani 0.5 1 d D . P B 1
F10 F 0.853(3) 0.5506(12) 0.9982(17) 0.217(12) Uani 0.5 1 d D . P B 1
F11 F 0.8684(18) 0.4457(18) 0.8191(13) 0.228(12) Uani 0.5 1 d D . P B 1
F12 F 0.947(2) 0.4296(19) 0.9722(14) 0.227(12) Uani 0.5 1 d D . P B 1
F13 F 0.7784(15) 0.5500(12) 0.864(2) 0.190(9) Uani 0.5 1 d D . P B 1
P1A P 0.8789(10) 0.4937(7) 0.9116(8) 0.107(4) Uani 0.5 1 d D . P C 2
F2A F 0.906(3) 0.4052(10) 0.937(3) 0.32(2) Uani 0.5 1 d D . P C 2
F9A F 0.861(5) 0.5843(12) 0.887(2) 0.33(3) Uani 0.5 1 d D . P C 2
F10A F 0.7379(16) 0.482(2) 0.948(2) 0.243(17) Uani 0.5 1 d D . P C 2
F11A F 0.992(3) 0.502(2) 0.849(2) 0.271(17) Uani 0.5 1 d D . P C 2
F12A F 0.930(4) 0.519(2) 1.0078(14) 0.31(2) Uani 0.5 1 d D . P C 2
F13A F 0.805(2) 0.459(3) 0.827(2) 0.38(3) Uani 0.5 1 d D . P C 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
P2 F1 1.575(7) . ?
P2 F3 1.510(7) . ?
P2 F5 1.548(10) . ?
P2 F6 1.527(8) . ?
P2 F7 1.470(7) . ?
P2 F8 1.484(6) . ?
N1 C5 1.480(6) . ?
N1 C34 1.300(6) . ?
N1 C39 1.486(5) . ?
N2 C33 1.492(6) . ?
N2 C34 1.312(5) . ?
N2 C40 1.476(6) . ?
C2 C39 1.482(8) . ?
C3 C40 1.514(10) . ?
C4 C6 1.369(9) . ?
C4 C35 1.486(14) . ?
C5 C6 1.506(6) . ?
C5 C33 1.560(6) . ?
C6 C38 1.391(9) . ?
C27 C28 1.379(7) . ?
C27 C32 1.363(7) . ?
C27 C33 1.509(6) . ?
C28 C29 1.356(10) . ?
C29 C30 1.377(13) . ?
C30 C31 1.340(11) . ?
C31 C32 1.392(8) . ?
C35 C36 1.340(15) . ?
C36 C37 1.327(16) . ?
C37 C38 1.393(9) . ?
C39 C41 1.536(8) . ?
C40 C42 1.508(11) . ?
N3 C13 1.466(7) . ?
N3 C14 1.294(7) . ?
N3 C16 1.499(7) . ?
N4 C14 1.293(8) . ?
N4 C15 1.479(7) . ?
N4 C18 1.515(12) . ?
N4 C18A 1.535(15) . ?
C1 C20 1.384(7) . ?
C1 C21 1.388(9) . ?
C7 C8 1.383(9) . ?
C7 C12 1.364(10) . ?
C7 C13 1.519(8) . ?
C8 C9 1.382(14) . ?
C9 C10 1.378(19) . ?
C10 C11 1.321(19) . ?
C11 C12 1.400(15) . ?
C13 C15 1.570(6) . ?
C15 C20 1.494(6) . ?
C16 C17 1.492(14) . ?
C16 C25 1.518(14) . ?
C20 C24 1.386(8) . ?
C21 C22 1.346(12) . ?
C22 C23 1.373(12) . ?
C23 C24 1.381(9) . ?
C18 C19A 1.46(2) . ?
C18 C26 1.52(2) . ?
C18A C19 1.61(3) . ?
C18A C26A 1.49(2) . ?
P1 F2 1.483(15) . ?
P1 F9 1.516(16) . ?
P1 F10 1.553(14) . ?
P1 F11 1.488(13) . ?
P1 F12 1.504(10) . ?
P1 F13 1.514(11) . ?
P1A F2A 1.500(18) . ?
P1A F9A 1.513(19) . ?
P1A F10A 1.566(17) . ?
P1A F11A 1.47(2) . ?
P1A F12A 1.491(17) . ?
P1A F13A 1.496(19) . ?

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
F3 P2 F1 86.3(6) . . ?
F3 P2 F5 87.2(7) . . ?
F3 P2 F6 86.3(7) . . ?
F5 P2 F1 105.5(7) . . ?
F6 P2 F1 80.1(7) . . ?
F6 P2 F5 171.1(10) . . ?
F7 P2 F1 83.8(6) . . ?
F7 P2 F3 165.2(9) . . ?
F7 P2 F5 84.8(9) . . ?
F7 P2 F6 102.9(9) . . ?
F7 P2 F8 89.9(7) . . ?
F8 P2 F1 167.5(7) . . ?
F8 P2 F3 101.8(7) . . ?
F8 P2 F5 84.6(7) . . ?
F8 P2 F6 90.8(6) . . ?
C5 N1 C39 120.2(4) . . ?
C34 N1 C5 110.8(3) . . ?
C34 N1 C39 128.9(4) . . ?
C34 N2 C33 109.1(3) . . ?
C34 N2 C40 129.1(4) . . ?
C40 N2 C33 121.8(4) . . ?
C6 C4 C35 116.4(9) . . ?
N1 C5 C6 110.4(3) . . ?
N1 C5 C33 101.2(3) . . ?
C6 C5 C33 115.9(4) . . ?
C4 C6 C5 119.9(6) . . ?
C4 C6 C38 120.2(6) . . ?
C38 C6 C5 119.9(5) . . ?
C28 C27 C33 120.6(5) . . ?
C32 C27 C28 117.2(5) . . ?
C32 C27 C33 122.0(4) . . ?
C29 C28 C27 122.3(6) . . ?
C28 C29 C30 119.4(6) . . ?
C31 C30 C29 119.7(6) . . ?
C30 C31 C32 120.5(7) . . ?
C27 C32 C31 120.8(5) . . ?
N2 C33 C5 102.4(3) . . ?
N2 C33 C27 112.6(4) . . ?
C27 C33 C5 112.9(4) . . ?
N1 C34 N2 114.4(4) . . ?
C36 C35 C4 119.9(7) . . ?
C37 C36 C35 123.0(8) . . ?
C36 C37 C38 119.0(10) . . ?
C6 C38 C37 121.5(8) . . ?
N1 C39 C41 107.8(4) . . ?
C2 C39 N1 111.9(4) . . ?
C2 C39 C41 112.6(5) . . ?
N2 C40 C3 108.2(6) . . ?
N2 C40 C42 111.7(5) . . ?
C42 C40 C3 111.1(7) . . ?
C13 N3 C16 121.4(4) . . ?
C14 N3 C13 110.4(4) . . ?
C14 N3 C16 126.1(6) . . ?
C14 N4 C15 109.6(4) . . ?
C14 N4 C18 116.6(9) . . ?
C14 N4 C18A 133.4(9) . . ?
C15 N4 C18 133.6(8) . . ?
C15 N4 C18A 112.4(9) . . ?
C20 C1 C21 119.1(6) . . ?
C8 C7 C13 118.7(6) . . ?
C12 C7 C8 117.8(7) . . ?
C12 C7 C13 123.5(6) . . ?
C9 C8 C7 120.5(9) . . ?
C10 C9 C8 118.4(11) . . ?
C11 C10 C9 123.5(11) . . ?
C10 C11 C12 117.1(10) . . ?
C7 C12 C11 122.7(10) . . ?
N3 C13 C7 113.8(4) . . ?
N3 C13 C15 101.9(4) . . ?
C7 C13 C15 112.9(4) . . ?
N4 C14 N3 115.5(6) . . ?
N4 C15 C13 102.1(4) . . ?
N4 C15 C20 113.7(5) . . ?
C20 C15 C13 114.2(4) . . ?
N3 C16 C25 108.2(8) . . ?
C17 C16 N3 110.7(6) . . ?
C17 C16 C25 113.6(8) . . ?
C1 C20 C15 119.9(4) . . ?
C1 C20 C24 118.8(5) . . ?
C24 C20 C15 121.3(5) . . ?
C22 C21 C1 121.8(7) . . ?
C21 C22 C23 119.8(6) . . ?
C22 C23 C24 119.7(7) . . ?
C23 C24 C20 120.8(6) . . ?
N4 C18 C26 105.3(12) . . ?
C19A C18 N4 116.0(13) . . ?
C19A C18 C26 109(2) . . ?
N4 C18A C19 94.1(13) . . ?
C26A C18A N4 111.7(14) . . ?
C26A C18A C19 120.9(18) . . ?
F2 P1 F9 166.9(19) . . ?
F2 P1 F10 84.9(14) . . ?
F2 P1 F11 96.7(16) . . ?
F2 P1 F12 84.3(15) . . ?
F2 P1 F13 89.6(13) . . ?
F9 P1 F10 88.8(16) . . ?
F11 P1 F9 92.0(14) . . ?
F11 P1 F10 167.2(16) . . ?
F11 P1 F12 99.7(16) . . ?
F11 P1 F13 85.1(13) . . ?
F12 P1 F9 84.5(18) . . ?
F12 P1 F10 93.1(14) . . ?
F12 P1 F13 172.7(13) . . ?
F13 P1 F9 101.0(16) . . ?
F13 P1 F10 82.2(15) . . ?
F2A P1A F9A 176(2) . . ?
F2A P1A F10A 88.5(17) . . ?
F9A P1A F10A 95(2) . . ?
F11A P1A F2A 95(2) . . ?
F11A P1A F9A 82.5(19) . . ?
F11A P1A F10A 162.9(18) . . ?
F11A P1A F12A 103(2) . . ?
F11A P1A F13A 88.7(17) . . ?
F12A P1A F2A 88.9(19) . . ?
F12A P1A F9A 89(2) . . ?
F12A P1A F10A 93.8(19) . . ?
F12A P1A F13A 168(2) . . ?
F13A P1A F2A 86(2) . . ?
F13A P1A F9A 97(2) . . ?
F13A P1A F10A 74.8(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT340_gk_sspf6rt_a        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01064 Ang.  
RESPONSE: As this structure was analyzed at 275 K which is near room 
temperature, it causes low bond precision.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_gurkira_mesopf6_benzene_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2282625'
loop_
_audit_author_name
_audit_author_address
'David Jenkins'
;University of Tennessee
United States of America
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 N2, F6 P, C6 H6'
_chemical_formula_sum            'C27 H33 F6 N2 P'
_chemical_formula_weight         530.52
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8187(6)
_cell_length_b                   9.9208(8)
_cell_length_c                   15.7533(12)
_cell_angle_alpha                97.668(3)
_cell_angle_beta                 94.611(2)
_cell_angle_gamma                96.795(3)
_cell_volume                     1349.82(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1655 before and 0.0978 after correction.
The Ratio of minimum to maximum transmission is 0.6248.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.611
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55042
_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         26.372
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4358
_reflns_number_total             5518
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0847
_refine_ls_restrained_S_all      1.059
_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)+(0.0673P)²+1.4879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2102
_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. Restrained distances
 C1-C16 \\sim C1A-C16A
 with sigma of 0.02
 C1-C17 \\sim C1A-C17A
 with sigma of 0.02
 C2-C5 \\sim C2A-C5A
 with sigma of 0.02
 C2-C6 \\sim C2A-C6A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C7 \\sim C3A-C7A
 with sigma of 0.02
 C3-C8 \\sim C3A-C8A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C8-C10 \\sim C8A-C10A
 with sigma of 0.02
 C8-N1 \\sim C8A-N1
 with sigma of 0.02
 C10-C15 \\sim C10A-C15A
 with sigma of 0.02
 C10-N2 \\sim C10A-N2
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C15-C19 \\sim C15A-C19A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C1-C15 \\sim C1A-C15A
 with sigma of 0.04
 C1-C18 \\sim C1A-C18A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C6 \\sim C3A-C6A
 with sigma of 0.04
 C3-C10 \\sim C3A-C10A
 with sigma of 0.04
 C3-N1 \\sim C3A-N1
 with sigma of 0.04
 C4-C7 \\sim C4A-C7A
 with sigma of 0.04
 C4-C8 \\sim C4A-C8A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.04
 C8-C15 \\sim C8A-C15A
 with sigma of 0.04
 C8-N2 \\sim C8A-N2
 with sigma of 0.04
 C10-C16 \\sim C10A-C16A
 with sigma of 0.04
 C10-C19 \\sim C10A-C19A
 with sigma of 0.04
 C10-N1 \\sim C10A-N1
 with sigma of 0.04
 C15-C18 \\sim C15A-C18A
 with sigma of 0.04
 C15-N2 \\sim C15A-N2
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.04
 C16-C19 \\sim C16A-C19A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-F4 \\sim F2A-F4A
 with sigma of 0.04
 F2-F5 \\sim F2A-F5A
 with sigma of 0.04
 F2-F6 \\sim F2A-F6A
 with sigma of 0.04
 F2-P1 \\sim F2A-P1A
 with sigma of 0.04
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 F3-F5 \\sim F3A-F5A
 with sigma of 0.04
 F3-F6 \\sim F3A-F6A
 with sigma of 0.04
 F3-P1 \\sim F3A-P1A
 with sigma of 0.04
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F4-P1 \\sim F4A-P1A
 with sigma of 0.04
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F5-P1 \\sim F5A-P1A
 with sigma of 0.04
 F6-P1 \\sim F6A-P1A
 with sigma of 0.04
 C9-N1 \\sim C9A-N1
 with sigma of 0.02
 C9-N2 \\sim C9A-N2
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-C21 \\sim C13A-C21A
 with sigma of 0.02
 C13-N2 \\sim C13A-N2
 with sigma of 0.02
 C14-C21 \\sim C14A-C21A
 with sigma of 0.04
 C14-N2 \\sim C14A-N2
 with sigma of 0.04
 C21-N2 \\sim C21A-N2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C3A) = Uanis(C2A)
Uanis(C4A) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C6) = Uanis(C5A)
4. Others
 Fixed Sof: C1(0.57) H1(0.57) C2(0.57) H2(0.57) C3(0.57) C4(0.57) H4(0.57)
 C5(0.57) H5(0.57) C6(0.57) H6(0.57) C7(0.57) H7(0.57) C8(0.57) H8(0.57)
 C9(0.57) H9(0.57) C10(0.57) H10(0.57) C13(0.57) H13(0.57) C14(0.57) H14A(0.57)
 H14B(0.57) H14C(0.57) C15(0.57) C16(0.57) H16(0.57) C17(0.57) H17(0.57)
 C18(0.57) H18(0.57) C19(0.57) H19(0.57) C21(0.57) H21A(0.57) H21B(0.57)
 H21C(0.57) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) P1(0.5) C19A(0.43)
 H19A(0.43) C15A(0.43) C16A(0.43) H16A(0.43) C1A(0.43) H1A(0.43) C17A(0.43)
 H17A(0.43) C18A(0.43) H18A(0.43) C4A(0.43) H4A(0.43) C3A(0.43) C7A(0.43)
 H7A(0.43) C6A(0.43) H6A(0.43) C2A(0.43) H2A(0.43) C5A(0.43) H5A(0.43)
 C8A(0.43) H8A(0.43) C10A(0.43) H10A(0.43) F5A(0.5) F2A(0.5) F3A(0.5) F4A(0.5)
 F6A(0.5) P1A(0.5) F0AA(0.5) C9A(0.43) H9A(0.43) C13A(0.43) H13A(0.43)
 C14A(0.43) H14D(0.43) H14E(0.43) H14F(0.43) C21A(0.43) H21D(0.43) H21E(0.43)
 H21F(0.43)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C10(H10), C11(H11), C13(H13), C8A(H8A), C10A(H10A), C13A(H13A)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C16(H16), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C19A(H19A), C16A(H16A), C1A(H1A), C17A(H17A), C18A(H18A), C4A(H4A), C7A(H7A),
 C6A(H6A), C2A(H2A), C5A(H5A), C9A(H9A)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C14A(H14D,H14E,H14F), C21A(H21D,H21E,H21F)
;
_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
C1 C 0.5510(15) 0.6194(13) 0.9045(8) 0.070(3) Uani 0.57 1 d D . P A 1
H1 H 0.539830 0.522600 0.902490 0.083 Uiso 0.57 1 calc R . P A 1
C2 C -0.0006(6) 0.8384(7) 0.8813(3) 0.0406(13) Uani 0.57 1 d D . P A 1
H2 H -0.078703 0.830911 0.919190 0.049 Uiso 0.57 1 calc R . P A 1
C3 C 0.2218(8) 0.8559(9) 0.7670(4) 0.0457(19) Uani 0.57 1 d D . P A 1
C4 C 0.1686(11) 0.9637(7) 0.8030(6) 0.074(3) Uani 0.57 1 d D . P A 1
H4 H 0.206620 1.049715 0.787457 0.089 Uiso 0.57 1 calc R . P A 1
C5 C 0.0576(16) 0.9635(12) 0.8643(7) 0.080(4) Uani 0.57 1 d D . P A 1
H5 H 0.026601 1.045776 0.891331 0.096 Uiso 0.57 1 calc R . P A 1
C6 C 0.0549(6) 0.7178(5) 0.8425(3) 0.0404(9) Uani 0.57 1 d D . P A 1
H6 H 0.015925 0.630288 0.855595 0.048 Uiso 0.57 1 calc R . P A 1
C7 C 0.1706(8) 0.7297(8) 0.7834(4) 0.0523(13) Uani 0.57 1 d D . P A 1
H7 H 0.209526 0.650927 0.756795 0.063 Uiso 0.57 1 calc R . P A 1
C8 C 0.3502(5) 0.8804(5) 0.7082(2) 0.0411(10) Uani 0.57 1 d D . P A 1
H8 H 0.342928 0.970818 0.687731 0.049 Uiso 0.57 1 calc R . P A 1
C9 C 0.4750(7) 0.7416(7) 0.6186(4) 0.0468(15) Uani 0.57 1 d D . P A 1
H9 H 0.499913 0.683185 0.570315 0.056 Uiso 0.57 1 calc R . P A 1
C10 C 0.5179(4) 0.8821(5) 0.7493(3) 0.0401(9) Uani 0.57 1 d D . P A 1
H10 H 0.572918 0.977701 0.757960 0.048 Uiso 0.57 1 calc R . P A 1
C11 C 0.1970(4) 0.7491(4) 0.5659(2) 0.0708(10) Uani 1 1 d . . . . .
H11 H 0.103961 0.738975 0.598044 0.085 Uiso 1 1 calc R . . . .
C12 C 0.1937(7) 0.6206(5) 0.5019(3) 0.1150(17) Uani 1 1 d . . . . .
H12A H 0.097914 0.605989 0.463912 0.173 Uiso 1 1 calc GR . . . .
H12B H 0.200099 0.541748 0.532854 0.173 Uiso 1 1 calc GR . . . .
H12C H 0.281107 0.630845 0.467559 0.173 Uiso 1 1 calc GR . . . .
C13 C 0.7454(8) 0.7887(9) 0.6849(8) 0.051(2) Uani 0.57 1 d D . P A 1
H13 H 0.782929 0.798011 0.747291 0.061 Uiso 0.57 1 calc R . P A 1
C14 C 0.7811(9) 0.6519(8) 0.6431(7) 0.058(2) Uani 0.57 1 d D . P A 1
H14A H 0.754700 0.642463 0.580783 0.087 Uiso 0.57 1 calc GR . P A 1
H14B H 0.721082 0.578115 0.666340 0.087 Uiso 0.57 1 calc GR . P A 1
H14C H 0.890751 0.646014 0.654997 0.087 Uiso 0.57 1 calc GR . P A 1
C15 C 0.5419(7) 0.8180(12) 0.8311(4) 0.0401(13) Uani 0.57 1 d D . P A 1
C16 C 0.5273(16) 0.6779(13) 0.8303(8) 0.045(2) Uani 0.57 1 d D . P A 1
H16 H 0.500186 0.619552 0.776984 0.054 Uiso 0.57 1 calc R . P A 1
C17 C 0.5921(14) 0.7069(16) 0.9832(6) 0.066(3) Uani 0.57 1 d D . P A 1
H17 H 0.608418 0.670432 1.035494 0.079 Uiso 0.57 1 calc R . P A 1
C18 C 0.6077(16) 0.8445(13) 0.9826(8) 0.064(4) Uani 0.57 1 d D . P A 1
H18 H 0.636645 0.903658 1.035449 0.076 Uiso 0.57 1 calc R . P A 1
C19 C 0.5830(8) 0.9026(9) 0.9079(8) 0.0531(17) Uani 0.57 1 d D . P A 1
H19 H 0.594448 0.999469 0.909889 0.064 Uiso 0.57 1 calc R . P A 1
C20 C 0.1891(6) 0.8687(5) 0.5175(3) 0.123(2) Uani 1 1 d . . . . .
H20A H 0.278289 0.878821 0.484470 0.184 Uiso 1 1 calc GR . . . .
H20B H 0.188907 0.952426 0.558212 0.184 Uiso 1 1 calc GR . . . .
H20C H 0.094870 0.852938 0.478074 0.184 Uiso 1 1 calc GR . . . .
C21 C 0.8325(9) 0.9070(8) 0.6486(7) 0.058(2) Uani 0.57 1 d D . P A 1
H21A H 0.943072 0.906947 0.661347 0.088 Uiso 0.57 1 calc GR . P A 1
H21B H 0.803190 0.994099 0.675016 0.088 Uiso 0.57 1 calc GR . P A 1
H21C H 0.807009 0.895937 0.586144 0.088 Uiso 0.57 1 calc GR . P A 1
C22 C 0.9562(6) 0.3157(4) 0.7703(3) 0.0933(13) Uani 1 1 d . . . . .
H22 H 0.998793 0.316711 0.716808 0.112 Uiso 1 1 calc R . . . .
C23 C 0.8033(6) 0.2871(4) 0.7717(3) 0.0957(14) Uani 1 1 d . . . . .
H23 H 0.738969 0.268979 0.719037 0.115 Uiso 1 1 calc R . . . .
C24 C 0.7390(5) 0.2838(4) 0.8481(3) 0.0889(12) Uani 1 1 d . . . . .
H24 H 0.630990 0.263526 0.848138 0.107 Uiso 1 1 calc R . . . .
C25 C 0.8323(5) 0.3100(4) 0.9249(3) 0.0892(13) Uani 1 1 d . . . . .
H25 H 0.788890 0.306261 0.977954 0.107 Uiso 1 1 calc R . . . .
C26 C 0.9888(5) 0.3418(4) 0.9241(2) 0.0875(12) Uani 1 1 d . . . . .
H26 H 1.052946 0.362216 0.976776 0.105 Uiso 1 1 calc R . . . .
C27 C 1.0523(5) 0.3439(4) 0.8470(3) 0.0880(12) Uani 1 1 d . . . . .
H27 H 1.160116 0.364268 0.846189 0.106 Uiso 1 1 calc R . . . .
F1 F 0.2458(15) 0.3973(11) 0.6387(8) 0.160(5) Uani 0.5 1 d . . P B 1
F2 F 0.3303(9) 0.2729(11) 0.5412(3) 0.144(4) Uani 0.5 1 d D . P B 1
F3 F 0.4586(9) 0.1752(9) 0.6368(6) 0.108(3) Uani 0.5 1 d D . P B 1
F4 F 0.2042(6) 0.1736(6) 0.6397(3) 0.0694(13) Uani 0.5 1 d D . P B 1
F5 F 0.3649(7) 0.3089(10) 0.7415(3) 0.116(3) Uani 0.5 1 d D . P B 1
F6 F 0.4954(10) 0.3966(8) 0.6427(5) 0.104(3) Uani 0.5 1 d D . P B 1
N1 N 0.3335(3) 0.7689(3) 0.62823(14) 0.0548(6) Uani 1 1 d D . . . .
N2 N 0.5764(3) 0.8007(3) 0.68008(15) 0.0600(7) Uani 1 1 d D . . . .
P1 P 0.3728(7) 0.2800(8) 0.6339(4) 0.108(3) Uani 0.5 1 d D . P B 1
C19A C 0.5637(12) 0.8593(12) 0.8705(10) 0.059(3) Uani 0.43 1 d D . P A 2
H19A H 0.549221 0.935298 0.841305 0.071 Uiso 0.43 1 calc R . P A 2
C15A C 0.5328(18) 0.7314(16) 0.8262(9) 0.047(3) Uani 0.43 1 d D . P A 2
C16A C 0.5545(19) 0.6198(15) 0.8674(12) 0.074(4) Uani 0.43 1 d D . P A 2
H16A H 0.535127 0.529708 0.836196 0.089 Uiso 0.43 1 calc R . P A 2
C1A C 0.6045(15) 0.6396(15) 0.9542(13) 0.080(4) Uani 0.43 1 d D . P A 2
H1A H 0.618821 0.563235 0.983109 0.096 Uiso 0.43 1 calc R . P A 2
C17A C 0.6343(16) 0.775(2) 1.0000(8) 0.067(4) Uani 0.43 1 d D . P A 2
H17A H 0.666837 0.789551 1.059808 0.081 Uiso 0.43 1 calc R . P A 2
C18A C 0.6161(19) 0.8837(15) 0.9578(12) 0.062(4) Uani 0.43 1 d D . P A 2
H18A H 0.638702 0.974783 0.987273 0.074 Uiso 0.43 1 calc R . P A 2
C4A C 0.2394(12) 0.9174(15) 0.7618(6) 0.076(3) Uani 0.43 1 d D . P A 2
H4A H 0.307192 0.952158 0.723648 0.092 Uiso 0.43 1 calc R . P A 2
C3A C 0.2223(13) 0.7876(15) 0.7662(7) 0.065(3) Uani 0.43 1 d D . P A 2
C7A C 0.1321(11) 0.7301(10) 0.8138(6) 0.0523(13) Uani 0.43 1 d D . P A 2
H7A H 0.125097 0.633767 0.813855 0.063 Uiso 0.43 1 calc R . P A 2
C6A C 0.0389(12) 0.8113(15) 0.8688(6) 0.076(3) Uani 0.43 1 d D . P A 2
H6A H -0.027825 0.771453 0.905734 0.092 Uiso 0.43 1 calc R . P A 2
C2A C 0.0561(18) 0.9579(14) 0.8625(9) 0.065(3) Uani 0.43 1 d D . P A 2
H2A H -0.004427 1.016920 0.893312 0.078 Uiso 0.43 1 calc R . P A 2
C5A C 0.1607(10) 1.0083(10) 0.8117(5) 0.0404(9) Uani 0.43 1 d D . P A 2
H5A H 0.179915 1.104109 0.810090 0.048 Uiso 0.43 1 calc R . P A 2
C8A C 0.3116(7) 0.7042(7) 0.7016(4) 0.0573(17) Uani 0.43 1 d D . P A 2
H8A H 0.257961 0.608665 0.684630 0.069 Uiso 0.43 1 calc R . P A 2
C10A C 0.4852(7) 0.7023(7) 0.7307(4) 0.0608(19) Uani 0.43 1 d D . P A 2
H10A H 0.509342 0.608030 0.710376 0.073 Uiso 0.43 1 calc R . P A 2
F5A F 0.2920(14) 0.4157(10) 0.6771(7) 0.155(6) Uani 0.5 1 d D . P C 2
F2A F 0.4462(13) 0.1643(13) 0.5861(9) 0.175(7) Uani 0.5 1 d D . P C 2
F3A F 0.3733(14) 0.2243(11) 0.7166(7) 0.182(5) Uani 0.5 1 d D . P C 2
F4A F 0.2205(7) 0.2289(11) 0.5932(7) 0.183(5) Uani 0.5 1 d D . P C 2
F6A F 0.5398(10) 0.3653(12) 0.6705(7) 0.138(4) Uani 0.5 1 d D . P C 2
P1A P 0.3585(6) 0.2932(5) 0.6412(3) 0.0589(10) Uani 0.5 1 d D . P C 2
F0AA F 0.4118(11) 0.3715(13) 0.5544(6) 0.182(4) Uani 0.5 1 d . . P C 2
C9A C 0.4698(11) 0.8178(13) 0.6185(6) 0.084(4) Uani 0.43 1 d D . P A 2
H9A H 0.494168 0.863092 0.570926 0.101 Uiso 0.43 1 calc R . P A 2
C13A C 0.7424(15) 0.836(2) 0.6881(12) 0.117(9) Uani 0.43 1 d D . P A 2
H13A H 0.777922 0.870052 0.750029 0.141 Uiso 0.43 1 calc R . P A 2
C14A C 0.8042(18) 0.704(2) 0.6628(11) 0.144(11) Uani 0.43 1 d D . P A 2
H14D H 0.760310 0.634287 0.696015 0.216 Uiso 0.43 1 calc GR . P A 2
H14E H 0.916137 0.717385 0.674684 0.216 Uiso 0.43 1 calc GR . P A 2
H14F H 0.776286 0.672254 0.601263 0.216 Uiso 0.43 1 calc GR . P A 2
C21A C 0.7807(18) 0.9516(18) 0.6368(10) 0.129(7) Uani 0.43 1 d D . P A 2
H21D H 0.752122 0.918724 0.575505 0.193 Uiso 0.43 1 calc GR . P A 2
H21E H 0.891102 0.983213 0.646353 0.193 Uiso 0.43 1 calc GR . P A 2
H21F H 0.723817 1.027645 0.655277 0.193 Uiso 0.43 1 calc GR . 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
C1 C16 1.385(13) . ?
C1 C17 1.410(13) . ?
C2 C5 1.355(13) . ?
C2 C6 1.427(6) . ?
C3 C4 1.299(11) . ?
C3 C7 1.345(9) . ?
C3 C8 1.537(7) . ?
C4 C5 1.428(14) . ?
C6 C7 1.441(7) . ?
C8 C10 1.564(5) . ?
C8 N1 1.548(5) . ?
C9 N1 1.324(6) . ?
C9 N2 1.291(6) . ?
C10 C15 1.523(9) . ?
C10 N2 1.435(4) . ?
C11 C12 1.512(5) . ?
C11 C20 1.499(6) . ?
C11 N1 1.468(4) . ?
C13 C14 1.507(10) . ?
C13 C21 1.527(11) . ?
C13 N2 1.506(7) . ?
C15 C16 1.378(10) . ?
C15 C19 1.373(9) . ?
C17 C18 1.357(13) . ?
C18 C19 1.391(11) . ?
C22 C23 1.347(7) . ?
C22 C27 1.395(6) . ?
C23 C24 1.373(6) . ?
C24 C25 1.384(5) . ?
C25 C26 1.380(6) . ?
C26 C27 1.379(6) . ?
F1 P1 1.706(14) . ?
F2 P1 1.468(8) . ?
F3 P1 1.360(10) . ?
F4 P1 1.734(8) . ?
F5 P1 1.690(8) . ?
F6 P1 1.471(9) . ?
N1 C8A 1.410(7) . ?
N1 C9A 1.271(9) . ?
N2 C10A 1.537(8) . ?
N2 C9A 1.337(11) . ?
N2 C13A 1.456(13) . ?
C19A C15A 1.351(13) . ?
C19A C18A 1.395(14) . ?
C15A C16A 1.380(14) . ?
C15A C10A 1.508(14) . ?
C16A C1A 1.385(16) . ?
C1A C17A 1.422(16) . ?
C17A C18A 1.357(15) . ?
C4A C3A 1.290(14) . ?
C4A C5A 1.400(12) . ?
C3A C7A 1.275(11) . ?
C3A C8A 1.549(11) . ?
C7A C6A 1.470(11) . ?
C6A C2A 1.461(15) . ?
C2A C5A 1.364(14) . ?
C8A C10A 1.565(8) . ?
F5A P1A 1.477(10) . ?
F2A P1A 1.742(10) . ?
F3A P1A 1.453(10) . ?
F4A P1A 1.413(7) . ?
F6A P1A 1.674(10) . ?
P1A F0AA 1.730(8) . ?
C13A C14A 1.503(16) . ?
C13A C21A 1.507(15) . ?

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
C16 C1 C17 118.5(12) . . ?
C5 C2 C6 120.3(6) . . ?
C4 C3 C7 121.2(7) . . ?
C4 C3 C8 116.8(7) . . ?
C7 C3 C8 122.0(8) . . ?
C3 C4 C5 125.3(8) . . ?
C2 C5 C4 115.8(7) . . ?
C2 C6 C7 119.5(5) . . ?
C3 C7 C6 117.9(6) . . ?
C3 C8 C10 116.4(4) . . ?
C3 C8 N1 112.0(4) . . ?
N1 C8 C10 104.4(3) . . ?
N2 C9 N1 114.7(5) . . ?
C15 C10 C8 118.5(4) . . ?
N2 C10 C8 99.2(3) . . ?
N2 C10 C15 109.1(5) . . ?
C20 C11 C12 108.7(3) . . ?
N1 C11 C12 111.1(3) . . ?
N1 C11 C20 112.0(3) . . ?
C14 C13 C21 111.4(7) . . ?
N2 C13 C14 113.5(7) . . ?
N2 C13 C21 110.5(7) . . ?
C16 C15 C10 122.1(9) . . ?
C19 C15 C10 118.8(11) . . ?
C19 C15 C16 119.1(12) . . ?
C15 C16 C1 122.2(13) . . ?
C18 C17 C1 118.5(9) . . ?
C17 C18 C19 122.8(9) . . ?
C15 C19 C18 119.0(10) . . ?
C23 C22 C27 120.3(4) . . ?
C22 C23 C24 121.0(4) . . ?
C23 C24 C25 119.7(5) . . ?
C26 C25 C24 119.6(4) . . ?
C27 C26 C25 120.2(4) . . ?
C26 C27 C22 119.2(5) . . ?
C9 N1 C8 104.8(3) . . ?
C9 N1 C11 130.7(3) . . ?
C11 N1 C8 120.7(3) . . ?
C8A N1 C11 113.6(3) . . ?
C9A N1 C11 128.3(5) . . ?
C9A N1 C8A 117.2(6) . . ?
C9 N2 C10 115.3(4) . . ?
C9 N2 C13 125.7(5) . . ?
C10 N2 C13 119.1(5) . . ?
C9A N2 C10A 101.9(5) . . ?
C9A N2 C13A 130.4(8) . . ?
C13A N2 C10A 126.3(8) . . ?
F1 P1 F4 79.8(5) . . ?
F2 P1 F1 81.6(7) . . ?
F2 P1 F4 88.6(4) . . ?
F2 P1 F5 160.8(8) . . ?
F2 P1 F6 97.2(6) . . ?
F3 P1 F1 171.1(8) . . ?
F3 P1 F2 102.4(7) . . ?
F3 P1 F4 92.3(6) . . ?
F3 P1 F5 94.4(7) . . ?
F3 P1 F6 100.0(7) . . ?
F5 P1 F1 80.5(6) . . ?
F5 P1 F4 81.4(4) . . ?
F6 P1 F1 87.2(7) . . ?
F6 P1 F4 164.9(7) . . ?
F6 P1 F5 88.8(4) . . ?
C15A C19A C18A 122.2(11) . . ?
C19A C15A C16A 119.7(13) . . ?
C19A C15A C10A 123.4(15) . . ?
C16A C15A C10A 116.8(14) . . ?
C15A C16A C1A 119.8(14) . . ?
C16A C1A C17A 119.5(14) . . ?
C18A C17A C1A 119.8(14) . . ?
C17A C18A C19A 118.9(14) . . ?
C3A C4A C5A 121.8(9) . . ?
C4A C3A C8A 113.5(9) . . ?
C7A C3A C4A 124.1(11) . . ?
C7A C3A C8A 122.1(11) . . ?
C3A C7A C6A 120.6(10) . . ?
C2A C6A C7A 115.2(10) . . ?
C5A C2A C6A 118.7(12) . . ?
C2A C5A C4A 119.3(10) . . ?
N1 C8A C3A 111.6(6) . . ?
N1 C8A C10A 97.0(5) . . ?
C3A C8A C10A 115.7(6) . . ?
N2 C10A C8A 106.4(5) . . ?
C15A C10A N2 112.6(7) . . ?
C15A C10A C8A 116.7(8) . . ?
F5A P1A F2A 170.7(8) . . ?
F5A P1A F6A 93.8(7) . . ?
F5A P1A F0AA 90.9(7) . . ?
F3A P1A F5A 100.5(7) . . ?
F3A P1A F2A 88.1(8) . . ?
F3A P1A F6A 86.3(6) . . ?
F3A P1A F0AA 159.0(7) . . ?
F4A P1A F5A 94.7(6) . . ?
F4A P1A F2A 86.2(5) . . ?
F4A P1A F3A 105.6(7) . . ?
F4A P1A F6A 163.8(7) . . ?
F4A P1A F0AA 90.7(7) . . ?
F6A P1A F2A 83.3(6) . . ?
F6A P1A F0AA 75.4(5) . . ?
F0AA P1A F2A 79.9(7) . . ?
N1 C9A N2 115.1(8) . . ?
N2 C13A C14A 105.0(13) . . ?
N2 C13A C21A 108.5(13) . . ?
C14A C13A C21A 117.8(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
