#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/07/7150750.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7150750
loop_
_publ_author_name
'Olson, Mark A.'
'Braunschweig, Adam B.'
'Ikeda, Taichi'
'Fang, Lei'
'Trabolsi, Ali'
'Slawin, Alexandra M. Z.'
'Khan, Saeed I.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Thermodynamic forecasting of mechanically interlocked switches
;
_journal_issue                   21
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              4391
_journal_page_last               4405
_journal_paper_doi               10.1039/B911874H
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C37 H34 N4, C6 H4 S4, 4(F6 P), 1.8(C2 H3 N)'
_chemical_formula_sum            'C46.6 H43.4 F24 N5.8 P4 S4'
_chemical_formula_weight         1392.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8498(8)
_cell_length_b                   19.3989(14)
_cell_length_c                   13.8729(10)
_cell_measurement_reflns_used    4913
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.22
_cell_volume                     2798.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17729
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1407.2
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²+1.5622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                4363
_reflns_number_total             6723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B911874H.txt
_cod_data_source_block           stod2604smnew
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C46.60 H43.40 F24 N5.80 P4 S4'
_cod_database_code               7150750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.51649(8) 0.40256(4) 0.81579(7) 0.0549(2) Uani 1 1 d . . .
F1 F 0.63469(17) 0.35369(10) 0.81689(15) 0.0659(5) Uani 1 1 d . . .
F2 F 0.3981(2) 0.45091(11) 0.8133(2) 0.0993(8) Uani 1 1 d . . 1
F3 F 0.42955(18) 0.36073(10) 0.72108(16) 0.0716(6) Uani 1 1 d . . .
F4 F 0.6046(2) 0.44376(10) 0.90997(16) 0.0741(6) Uani 1 1 d . . .
F5 F 0.5602(2) 0.45387(11) 0.74176(16) 0.0817(6) Uani 1 1 d . . .
F6 F 0.4744(2) 0.35073(11) 0.88897(18) 0.0865(7) Uani 1 1 d . . .
P2 P 0.01554(8) 0.20616(4) 0.92930(6) 0.0511(2) Uani 1 1 d . . .
F7 F 0.0951(4) 0.1868(3) 1.0430(3) 0.0942(13) Uani 0.58 1 d P A 1
F8 F -0.0634(4) 0.2272(2) 0.8225(3) 0.0781(11) Uani 0.58 1 d P A 1
F9 F 0.1097(4) 0.1571(2) 0.8948(4) 0.0829(13) Uani 0.58 1 d P A 1
F10 F -0.0655(4) 0.2577(3) 0.9721(4) 0.0916(16) Uani 0.58 1 d P A 1
F11 F 0.1189(4) 0.26773(19) 0.9377(5) 0.0914(14) Uani 0.58 1 d P A 1
F12 F -0.0787(4) 0.1461(2) 0.9308(5) 0.0876(13) Uani 0.58 1 d P A 1
F13 F -0.0661(6) 0.1848(4) 1.0016(4) 0.0830(16) Uani 0.42 1 d P A 2
F14 F 0.0854(5) 0.2287(4) 0.8494(4) 0.099(2) Uani 0.42 1 d P A 2
F15 F -0.0820(7) 0.1593(6) 0.8481(7) 0.140(3) Uani 0.42 1 d P A 2
F16 F 0.1042(8) 0.2528(6) 1.0077(8) 0.140(3) Uani 0.42 1 d P A 2
F17 F -0.0860(7) 0.2674(4) 0.8989(11) 0.145(3) Uani 0.42 1 d P A 2
F18 F 0.1073(7) 0.1469(4) 0.9643(12) 0.145(3) Uani 0.42 1 d P A 2
S1 S 0.60193(8) 0.02222(4) -0.11119(5) 0.0510(2) Uani 1 1 d . . .
S2 S 0.69293(9) -0.01238(4) 0.10489(6) 0.0560(2) Uani 1 1 d . . .
N1 N 0.5302(3) 0.20475(11) -0.18494(17) 0.0475(6) Uani 1 1 d . . .
N2 N 0.4874(3) 0.11577(11) 0.29359(16) 0.0447(6) Uani 1 1 d . . .
C1 C 0.5384(4) 0.20799(15) -0.2909(2) 0.0601(9) Uani 1 1 d . . .
H1A H 0.6191 0.2310 -0.2929 0.072 Uiso 1 1 calc R . .
H1B H 0.4649 0.2344 -0.3337 0.072 Uiso 1 1 calc R . .
C2 C 0.6369(3) 0.20044(14) -0.1094(2) 0.0508(7) Uani 1 1 d . . .
H2 H 0.7177 0.2060 -0.1223 0.061 Uiso 1 1 calc R . .
C3 C 0.6330(3) 0.18798(14) -0.0121(2) 0.0447(6) Uani 1 1 d . . .
H3 H 0.7107 0.1852 0.0411 0.054 Uiso 1 1 calc R . .
C4 C 0.5155(3) 0.17954(12) 0.00791(19) 0.0374(6) Uani 1 1 d . . .
C5 C 0.4055(3) 0.18692(14) -0.0732(2) 0.0480(7) Uani 1 1 d . . .
H5 H 0.3229 0.1834 -0.0627 0.058 Uiso 1 1 calc R . .
C6 C 0.4155(3) 0.19928(15) -0.1684(2) 0.0544(8) Uani 1 1 d . . .
H6 H 0.3397 0.2040 -0.2229 0.065 Uiso 1 1 calc R . .
C7 C 0.5071(3) 0.16057(12) 0.10952(19) 0.0370(6) Uani 1 1 d . . .
C8 C 0.6151(3) 0.14437(14) 0.1871(2) 0.0457(6) Uani 1 1 d . . .
H8 H 0.6981 0.1485 0.1776 0.055 Uiso 1 1 calc R . .
C9 C 0.6026(3) 0.12230(16) 0.2780(2) 0.0531(7) Uani 1 1 d . . .
H9 H 0.6776 0.1115 0.3308 0.064 Uiso 1 1 calc R . .
C10 C 0.3817(3) 0.13274(14) 0.2217(2) 0.0502(7) Uani 1 1 d . . .
H10 H 0.3002 0.1288 0.2340 0.060 Uiso 1 1 calc R . .
C11 C 0.3889(3) 0.15589(14) 0.1298(2) 0.0458(7) Uani 1 1 d . . .
H11 H 0.3125 0.1688 0.0797 0.055 Uiso 1 1 calc R . .
C12 C 0.4754(3) 0.08286(15) 0.3880(2) 0.0539(8) Uani 1 1 d . . .
H12A H 0.3956 0.0987 0.4022 0.065 Uiso 1 1 calc R . .
H12B H 0.5495 0.0960 0.4454 0.065 Uiso 1 1 calc R . .
C13 C 0.4719(3) 0.00520(14) 0.37438(19) 0.0471(7) Uani 1 1 d . . .
C14 C 0.3555(3) -0.02849(15) 0.3380(2) 0.0508(7) Uani 1 1 d . C .
H14 H 0.2776 -0.0037 0.3291 0.061 Uiso 1 1 calc R . .
C15 C 0.3514(3) -0.09807(15) 0.3145(2) 0.0537(7) Uani 1 1 d . . .
H15 H 0.2710 -0.1206 0.2886 0.064 Uiso 0.90 1 calc PR B 1
C19B C 0.225(4) -0.124(2) 0.310(3) 0.081(3) Uani 0.10 1 d P C 2
H19G H 0.2044 -0.1134 0.3726 0.122 Uiso 0.10 1 calc PR C 2
H19H H 0.2232 -0.1745 0.3005 0.122 Uiso 0.10 1 calc PR C 2
H19I H 0.1606 -0.1030 0.2532 0.122 Uiso 0.10 1 calc PR C 2
C16 C 0.4644(3) -0.13440(14) 0.3289(2) 0.0500(7) Uani 1 1 d . . .
C17 C 0.5812(3) -0.10216(16) 0.3707(2) 0.0529(7) Uani 1 1 d . . .
H17 H 0.6588 -0.1278 0.3841 0.063 Uiso 0.90 1 calc PR C 1
C19A C 0.715(4) -0.139(2) 0.386(3) 0.081(3) Uani 0.10 1 d P C 2
H19D H 0.7836 -0.1111 0.4301 0.122 Uiso 0.10 1 calc PR C 2
H19E H 0.7320 -0.1454 0.3211 0.122 Uiso 0.10 1 calc PR C 2
H19F H 0.7135 -0.1845 0.4177 0.122 Uiso 0.10 1 calc PR C 2
C18 C 0.5850(3) -0.03222(15) 0.3932(2) 0.0492(7) Uani 1 1 d . C .
H18 H 0.6653 -0.0101 0.4214 0.059 Uiso 0.70 1 calc PR D 1
C19 C 0.7014(12) -0.0022(8) 0.4270(11) 0.081(3) Uani 0.30 1 d P C 2
H19A H 0.6941 0.0397 0.4643 0.122 Uiso 0.30 1 calc PR C 2
H19B H 0.7335 0.0096 0.3699 0.122 Uiso 0.30 1 calc PR C 2
H19C H 0.7614 -0.0343 0.4715 0.122 Uiso 0.30 1 calc PR C 2
C20 C 0.7657(4) 0.01862(17) -0.0541(3) 0.0653(9) Uani 1 1 d . E .
H20 H 0.8250 0.0274 -0.0916 0.078 Uiso 1 1 calc R E .
C21 C 0.8065(4) 0.00355(19) 0.0417(3) 0.0667(9) Uani 1 1 d . E .
H21 H 0.8959 0.0014 0.0757 0.080 Uiso 1 1 calc R E .
C22 C 0.5609(3) 0.00196(13) -0.0011(2) 0.0455(7) Uani 1 1 d . . .
N3 N 1.1514(4) 0.18931(17) 0.6439(2) 0.0636(8) Uani 0.90 1 d P F 1
C23 C 1.0657(5) 0.15432(19) 0.6298(3) 0.0623(10) Uani 0.90 1 d P F 1
C24 C 0.9544(6) 0.1106(2) 0.6109(4) 0.1015(18) Uani 0.90 1 d P F 1
H24A H 0.9577 0.0761 0.5601 0.152 Uiso 0.90 1 calc PR F 1
H24B H 0.8765 0.1386 0.5864 0.152 Uiso 0.90 1 calc PR F 1
H24C H 0.9531 0.0873 0.6733 0.152 Uiso 0.90 1 calc PR F 1
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 P1 F6 90.53(14) . . ?
F2 P1 F1 179.32(14) . . ?
F6 P1 F1 89.70(12) . . ?
F2 P1 F4 90.77(13) . . ?
F6 P1 F4 90.45(13) . . ?
F1 P1 F4 89.87(11) . . ?
F2 P1 F5 90.29(15) . . ?
F6 P1 F5 179.15(13) . . ?
F1 P1 F5 89.48(12) . . ?
F4 P1 F5 89.77(12) . . ?
F2 P1 F3 89.91(13) . . ?
F6 P1 F3 89.66(12) . . ?
F1 P1 F3 89.45(11) . . ?
F4 P1 F3 179.31(12) . . ?
F5 P1 F3 90.10(12) . . ?
F18 P2 F16 89.9(7) . . ?
F18 P2 F8 130.3(6) . . ?
F16 P2 F8 126.4(6) . . ?
F18 P2 F12 78.5(3) . . ?
F16 P2 F12 135.9(5) . . ?
F8 P2 F12 91.4(2) . . ?
F18 P2 F10 139.5(6) . . ?
F16 P2 F10 70.0(4) . . ?
F8 P2 F10 88.7(2) . . ?
F12 P2 F10 91.8(3) . . ?
F16 P2 F9 104.1(4) . . ?
F8 P2 F9 95.7(3) . . ?
F12 P2 F9 92.2(3) . . ?
F10 P2 F9 174.1(2) . . ?
F18 P2 F13 91.9(5) . . ?
F16 P2 F13 93.3(4) . . ?
F8 P2 F13 115.1(3) . . ?
F10 P2 F13 56.2(3) . . ?
F9 P2 F13 124.7(3) . . ?
F18 P2 F14 91.9(5) . . ?
F16 P2 F14 90.3(4) . . ?
F8 P2 F14 59.7(3) . . ?
F12 P2 F14 132.0(4) . . ?
F10 P2 F14 121.9(4) . . ?
F9 P2 F14 57.8(3) . . ?
F13 P2 F14 174.8(3) . . ?
F18 P2 F15 92.1(7) . . ?
F16 P2 F15 177.6(5) . . ?
F8 P2 F15 52.8(5) . . ?
F10 P2 F15 107.6(3) . . ?
F9 P2 F15 78.3(3) . . ?
F13 P2 F15 85.4(4) . . ?
F14 P2 F15 90.9(4) . . ?
F18 P2 F17 175.7(6) . . ?
F16 P2 F17 89.7(7) . . ?
F8 P2 F17 52.8(5) . . ?
F12 P2 F17 98.9(3) . . ?
F9 P2 F17 146.5(5) . . ?
F13 P2 F17 83.8(4) . . ?
F14 P2 F17 92.4(4) . . ?
F15 P2 F17 88.2(6) . . ?
F18 P2 F7 52.2(6) . . ?
F16 P2 F7 52.2(5) . . ?
F8 P2 F7 177.5(3) . . ?
F12 P2 F7 89.0(3) . . ?
F10 P2 F7 88.8(3) . . ?
F9 P2 F7 86.8(3) . . ?
F13 P2 F7 63.6(3) . . ?
F14 P2 F7 121.6(3) . . ?
F15 P2 F7 128.5(5) . . ?
F17 P2 F7 124.7(6) . . ?
F18 P2 F11 99.2(3) . . ?
F8 P2 F11 93.3(3) . . ?
F12 P2 F11 175.2(3) . . ?
F10 P2 F11 87.3(3) . . ?
F9 P2 F11 88.4(2) . . ?
F13 P2 F11 130.8(4) . . ?
F14 P2 F11 51.9(3) . . ?
F15 P2 F11 141.2(4) . . ?
F17 P2 F11 83.2(3) . . ?
F7 P2 F11 86.2(3) . . ?
C20 S1 C22 94.30(16) . . ?
C21 S2 C22 94.37(16) . . ?
C2 N1 C6 120.5(2) . . ?
C2 N1 C1 119.7(3) . . ?
C6 N1 C1 119.5(3) . . ?
C10 N2 C9 120.2(2) . . ?
C10 N2 C12 119.4(3) . . ?
C9 N2 C12 120.1(3) . . ?
N1 C1 C16 107.4(2) . 3_655 ?
N1 C1 H1A 110.2 . . ?
C16 C1 H1A 110.2 3_655 . ?
N1 C1 H1B 110.2 . . ?
C16 C1 H1B 110.2 3_655 . ?
H1A C1 H1B 108.5 . . ?
N1 C2 C3 121.4(3) . . ?
N1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 116.7(3) . . ?
C3 C4 C7 121.8(3) . . ?
C5 C4 C7 121.4(2) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N1 C6 C5 120.9(3) . . ?
N1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C11 117.0(2) . . ?
C8 C7 C4 121.8(2) . . ?
C11 C7 C4 121.1(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
N2 C9 C8 121.4(3) . . ?
N2 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
N2 C10 C11 120.8(3) . . ?
N2 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C7 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C7 C11 H11 119.8 . . ?
N2 C12 C13 108.7(2) . . ?
N2 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
N2 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 C12 120.1(3) . . ?
C18 C13 C12 120.5(3) . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 C19B 128.3(18) . . ?
C14 C15 C19B 108.6(17) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C19B H19G 109.5 . . ?
C15 C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C15 C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 C1 120.1(3) . 3_655 ?
C17 C16 C1 119.8(3) . 3_655 ?
C16 C17 C18 120.1(3) . . ?
C16 C17 C19A 123.2(16) . . ?
C18 C17 C19A 116.5(16) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C19 C18 C13 122.1(7) . . ?
C19 C18 C17 117.7(7) . . ?
C13 C18 C17 120.1(3) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 S1 118.7(3) . . ?
C21 C20 H20 120.7 . . ?
S1 C20 H20 120.7 . . ?
C20 C21 S2 118.1(3) . . ?
C20 C21 H21 121.0 . . ?
S2 C21 H21 121.0 . . ?
C22 C22 S1 122.2(3) 3_655 . ?
C22 C22 S2 123.3(3) 3_655 . ?
S1 C22 S2 114.57(17) . . ?
N3 C23 C24 178.9(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 F2 1.583(2) . ?
P1 F6 1.586(2) . ?
P1 F1 1.5914(19) . ?
P1 F4 1.596(2) . ?
P1 F5 1.596(2) . ?
P1 F3 1.602(2) . ?
P2 F18 1.508(6) . ?
P2 F16 1.527(6) . ?
P2 F8 1.539(3) . ?
P2 F12 1.553(4) . ?
P2 F10 1.557(4) . ?
P2 F9 1.568(4) . ?
P2 F13 1.571(5) . ?
P2 F14 1.573(5) . ?
P2 F15 1.592(6) . ?
P2 F17 1.593(6) . ?
P2 F7 1.612(4) . ?
P2 F11 1.619(4) . ?
S1 C20 1.728(4) . ?
S1 C22 1.753(3) . ?
S2 C21 1.731(4) . ?
S2 C22 1.757(3) . ?
N1 C2 1.324(4) . ?
N1 C6 1.333(4) . ?
N1 C1 1.500(4) . ?
N2 C10 1.328(4) . ?
N2 C9 1.334(4) . ?
N2 C12 1.496(3) . ?
C1 C16 1.519(4) 3_655 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 C7 1.485(3) . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 C11 1.392(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.517(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.383(4) . ?
C13 C18 1.385(4) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 C19B 1.45(4) . ?
C15 H15 0.9500 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C16 C17 1.383(5) . ?
C16 C1 1.519(4) 3_655 ?
C17 C18 1.390(4) . ?
C17 C19A 1.58(4) . ?
C17 H17 0.9500 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C18 C19 1.347(13) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.309(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C22 1.334(6) 3_655 ?
N3 C23 1.122(5) . ?
C23 C24 1.437(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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
C2 N1 C1 C16 89.5(3) . . . 3_655 ?
C6 N1 C1 C16 -83.8(3) . . . 3_655 ?
C6 N1 C2 C3 2.1(4) . . . . ?
C1 N1 C2 C3 -171.1(2) . . . . ?
N1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 -2.4(4) . . . . ?
C2 C3 C4 C7 175.0(2) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C7 C4 C5 C6 -174.9(2) . . . . ?
C2 N1 C6 C5 -2.0(4) . . . . ?
C1 N1 C6 C5 171.2(3) . . . . ?
C4 C5 C6 N1 -0.3(4) . . . . ?
C3 C4 C7 C8 -5.8(4) . . . . ?
C5 C4 C7 C8 171.4(2) . . . . ?
C3 C4 C7 C11 176.5(2) . . . . ?
C5 C4 C7 C11 -6.2(4) . . . . ?
C11 C7 C8 C9 2.4(4) . . . . ?
C4 C7 C8 C9 -175.3(2) . . . . ?
C10 N2 C9 C8 -2.1(4) . . . . ?
C12 N2 C9 C8 171.8(3) . . . . ?
C7 C8 C9 N2 0.2(4) . . . . ?
C9 N2 C10 C11 1.3(4) . . . . ?
C12 N2 C10 C11 -172.7(2) . . . . ?
N2 C10 C11 C7 1.4(4) . . . . ?
C8 C7 C11 C10 -3.2(4) . . . . ?
C4 C7 C11 C10 174.6(2) . . . . ?
C10 N2 C12 C13 90.7(3) . . . . ?
C9 N2 C12 C13 -83.3(3) . . . . ?
N2 C12 C13 C14 -91.4(3) . . . . ?
N2 C12 C13 C18 85.2(3) . . . . ?
C18 C13 C14 C15 -4.0(4) . . . . ?
C12 C13 C14 C15 172.7(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C13 C14 C15 C19B 162.0(18) . . . . ?
C14 C15 C16 C17 2.8(4) . . . . ?
C19B C15 C16 C17 -154(2) . . . . ?
C14 C15 C16 C1 -172.1(2) . . . 3_655 ?
C19B C15 C16 C1 31(2) . . . 3_655 ?
C15 C16 C17 C18 -3.6(4) . . . . ?
C1 C16 C17 C18 171.4(2) 3_655 . . . ?
C15 C16 C17 C19A -177.9(19) . . . . ?
C1 C16 C17 C19A -3.0(19) 3_655 . . . ?
C14 C13 C18 C19 178.9(8) . . . . ?
C12 C13 C18 C19 2.2(8) . . . . ?
C14 C13 C18 C17 3.3(4) . . . . ?
C12 C13 C18 C17 -173.4(2) . . . . ?
C16 C17 C18 C19 -175.3(7) . . . . ?
C19A C17 C18 C19 -0.6(19) . . . . ?
C16 C17 C18 C13 0.5(4) . . . . ?
C19A C17 C18 C13 175.2(18) . . . . ?
C22 S1 C20 C21 0.3(3) . . . . ?
S1 C20 C21 S2 0.4(4) . . . . ?
C22 S2 C21 C20 -0.9(3) . . . . ?
C20 S1 C22 C22 179.0(3) . . . 3_655 ?
C20 S1 C22 S2 -0.82(18) . . . . ?
C21 S2 C22 C22 -178.9(3) . . . 3_655 ?
C21 S2 C22 S1 0.99(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190206
