#------------------------------------------------------------------------------
#$Date: 2020-04-07 20:56:33 +0300 (Tue, 07 Apr 2020) $
#$Revision: 250444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134368.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_4134368
loop_
_publ_author_name
'Gosset, Alexis'
'Wilbraham, Liam'
'Lachmanova, Stepanka Novakova'
'Sokolova, Romana'
'Dupeyre, Grégory'
'Tuyèras, Fabien'
'Ochsenbein, Philippe'
'Perruchot, Christian'
'Jacquot de Rouville, Henri-Pierre'
'Randriamahazaka, Hyacinthe'
'Pospisil, Lubomir'
'Ciofini, Ilaria'
'Hromadová, Magdaléna'
'Lainé, Philippe P'
_publ_section_title
;
 Electron Storage System Based on a Two-Way Inversion of Redox Potentials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12762
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H20 N2, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C24 H23 F12 N3 P2'
_chemical_formula_weight         646.4
_chemical_name_common
'1,8-di(N-methylpyrid-4-ylium)naphthalene hexafluorophosphate'
_chemical_name_systematic
'1,8-di(N-methylpyrid-4-ylium)naphthalene hexafluorophosphate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             'Aug 16 17:10:25 2016'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.9293(13)
_cell_length_b                   10.4396(5)
_cell_length_c                   18.2519(8)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    113(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4.5
_cell_volume                     5321.7(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXP-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      113(1)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Instrument Service v2011.8.1.0'
_diffrn_measurement_method       'π and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            82493
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.178
_diffrn_reflns_theta_min         1.458
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       Block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.643
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 8600 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.074(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.672
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         20221
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.672
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0471
_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)+(0.0700P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                18587
_reflns_number_total             20221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b12762_si_003.cif
_cod_data_source_block           xea
_cod_depositor_comments
;

2020-03-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H46 F24 N6 P4'
_cod_original_formula_weight         1292.8
_cod_original_formula_moiety         '2(C22 H20 N2), 4(F6 P), 2(C2 H3 N)'
_cod_original_formula_units_Z            4
_cod_database_code               4134368
_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.
;
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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_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 0.72732(2) 0.71986(6) 0.84322(4) 0.01478(11) Uani 1 1 d . . . . .
F1 F 0.72992(6) 0.83821(16) 0.89915(11) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.59823(8) 0.47419(19) 0.86639(11) 0.0152(3) Uani 1 1 d . . . . .
F2 F 0.72487(5) 0.60052(15) 0.78724(9) 0.0196(3) Uani 1 1 d . . . . .
P2 P 0.94193(3) 0.26779(7) 0.63411(4) 0.02211(14) Uani 1 1 d . . . . .
C2 C 0.63988(8) 0.4306(2) 0.83846(13) 0.0141(4) Uani 1 1 d . . . . .
H2A H 0.6685 0.4387 0.8662 0.017 Uiso 1 1 calc R U . . .
F3 F 0.66984(6) 0.72513(16) 0.84495(11) 0.0243(3) Uani 1 1 d . . . . .
P3 P 0.81170(3) 0.75160(7) 0.52434(5) 0.02286(14) Uani 1 1 d . . . . .
C3 C 0.64133(8) 0.3744(2) 0.77022(13) 0.0133(4) Uani 1 1 d . . . . .
H3A H 0.6708 0.3434 0.7512 0.016 Uiso 1 1 calc R U . . .
F4 F 0.78475(6) 0.71470(16) 0.84102(11) 0.0217(3) Uani 1 1 d . . . . .
P4 P 0.97779(2) 0.74953(6) 0.81007(4) 0.01645(12) Uani 1 1 d . . . . .
C4 C 0.59892(8) 0.3629(2) 0.72851(12) 0.0127(4) Uani 1 1 d . . . . .
F5 F 0.72758(6) 0.81739(16) 0.77505(10) 0.0247(3) Uani 1 1 d . . . . .
C5 C 0.55645(8) 0.4056(2) 0.76067(14) 0.0164(4) Uani 1 1 d . . . . .
H5A H 0.5270 0.3964 0.7351 0.020 Uiso 1 1 calc R U . . .
F6 F 0.72711(6) 0.62123(17) 0.91050(10) 0.0241(3) Uani 1 1 d . . . . .
C6 C 0.55698(9) 0.4605(2) 0.82862(14) 0.0173(4) Uani 1 1 d . . . . .
H6A H 0.5278 0.4895 0.8497 0.021 Uiso 1 1 calc R U . . .
F7 F 0.91025(9) 0.2225(2) 0.56604(12) 0.0445(6) Uani 1 1 d . . . . .
C7 C 0.59781(11) 0.5417(3) 0.93740(14) 0.0225(5) Uani 1 1 d . . . . .
H7A H 0.6206 0.6131 0.9359 0.034 Uiso 1 1 calc R U . . .
H7B H 0.6070 0.4821 0.9764 0.034 Uiso 1 1 calc R U . . .
H7C H 0.5656 0.5747 0.9471 0.034 Uiso 1 1 calc R U . . .
F8 F 0.97315(7) 0.3129(2) 0.70278(13) 0.0388(5) Uani 1 1 d . . . . .
C8 C 0.59982(8) 0.3188(2) 0.65162(12) 0.0144(4) Uani 1 1 d . . . . .
F9 F 0.98649(9) 0.2892(3) 0.58106(17) 0.0534(7) Uani 1 1 d . . . . .
C9 C 0.57520(10) 0.3926(2) 0.60146(14) 0.0206(5) Uani 1 1 d . . . . .
H9A H 0.5541 0.4571 0.6188 0.025 Uiso 1 1 calc R U . . .
F10 F 0.89663(7) 0.24764(17) 0.68762(11) 0.0277(4) Uani 1 1 d . . . . .
C10 C 0.58043(11) 0.3753(3) 0.52560(15) 0.0266(6) Uani 1 1 d . . . . .
H10A H 0.5610 0.4222 0.4924 0.032 Uiso 1 1 calc R U . . .
F11 F 0.95808(7) 0.12205(19) 0.64890(13) 0.0357(4) Uani 1 1 d . . . . .
C11 C 0.61368(12) 0.2906(3) 0.49989(15) 0.0269(6) Uani 1 1 d . . . . .
H11A H 0.6195 0.2849 0.4487 0.032 Uiso 1 1 calc R U . . .
F12 F 0.92533(8) 0.41348(19) 0.62106(12) 0.0347(4) Uani 1 1 d . . . . .
C12 C 0.63969(10) 0.2104(3) 0.54921(14) 0.0213(5) Uani 1 1 d . . . . .
F13 F 0.77694(11) 0.7781(4) 0.4580(2) 0.0807(12) Uani 1 1 d . . . . .
C13 C 0.67460(11) 0.1236(3) 0.52267(16) 0.0286(6) Uani 1 1 d . . . . .
H13A H 0.6829 0.1244 0.4722 0.034 Uiso 1 1 calc R U . . .
F14 F 0.76797(11) 0.7606(3) 0.5792(2) 0.0724(12) Uani 1 1 d . . . . .
C14 C 0.69643(10) 0.0392(3) 0.56857(17) 0.0277(6) Uani 1 1 d . . . . .
H14A H 0.7211 -0.0152 0.5507 0.033 Uiso 1 1 calc R U . . .
F15 F 0.80285(10) 0.6011(2) 0.51653(16) 0.0551(8) Uani 1 1 d . . . . .
C15 C 0.68243(9) 0.0324(2) 0.64299(15) 0.0207(5) Uani 1 1 d . . . . .
H15A H 0.6960 -0.0312 0.6739 0.025 Uiso 1 1 calc R U . . .
F16 F 0.82024(9) 0.9034(2) 0.53194(16) 0.0518(7) Uani 1 1 d . . . . .
C16 C 0.64902(8) 0.1176(2) 0.67148(13) 0.0159(4) Uani 1 1 d . . . . .
F17 F 0.84667(12) 0.7299(3) 0.59163(15) 0.0630(8) Uani 1 1 d . . . . .
C17 C 0.62923(9) 0.2163(2) 0.62591(13) 0.0165(4) Uani 1 1 d . . . . .
F18 F 0.85629(7) 0.74357(17) 0.46920(12) 0.0296(4) Uani 1 1 d . . . . .
C18 C 0.63043(8) 0.0888(2) 0.74559(13) 0.0140(4) Uani 1 1 d . . . . .
F19 F 0.97495(7) 0.64149(16) 0.87246(11) 0.0261(3) Uani 1 1 d . . . . .
C19 C 0.58086(8) 0.0842(2) 0.75923(13) 0.0152(4) Uani 1 1 d . . . . .
H19A H 0.5588 0.1070 0.7219 0.018 Uiso 1 1 calc R U . . .
F20 F 0.98060(7) 0.85839(17) 0.74821(10) 0.0269(4) Uani 1 1 d . . . . .
C20 C 0.56472(9) 0.0466(2) 0.82680(14) 0.0186(4) Uani 1 1 d . . . . .
H20A H 0.5313 0.0436 0.8359 0.022 Uiso 1 1 calc R U . . .
F21 F 0.92060(6) 0.74465(17) 0.80088(13) 0.0278(4) Uani 1 1 d . . . . .
N21 N 0.59559(9) 0.0139(2) 0.88071(12) 0.0212(4) Uani 1 1 d . . . . .
F22 F 1.03492(6) 0.75480(16) 0.81926(11) 0.0243(4) Uani 1 1 d . . . . .
C22 C 0.64305(11) 0.0191(3) 0.86946(15) 0.0241(5) Uani 1 1 d . . . . .
H22A H 0.6643 -0.0031 0.9081 0.029 Uiso 1 1 calc R U . . .
F23 F 0.97225(6) 0.85882(15) 0.87148(10) 0.0229(3) Uani 1 1 d . . . . .
C23 C 0.66126(10) 0.0560(3) 0.80265(15) 0.0216(5) Uani 1 1 d . . . . .
H23A H 0.6949 0.0593 0.7954 0.026 Uiso 1 1 calc R U . . .
F24 F 0.98331(7) 0.64072(17) 0.74853(11) 0.0277(4) Uani 1 1 d . . . . .
C24 C 0.57735(15) -0.0283(3) 0.95323(17) 0.0377(8) Uani 1 1 d . . . . .
H24A H 0.5751 -0.1220 0.9541 0.057 Uiso 1 1 calc R U . . .
H24B H 0.5456 0.0087 0.9617 0.057 Uiso 1 1 calc R U . . .
H24C H 0.5993 0.0004 0.9917 0.057 Uiso 1 1 calc R U . . .
N25 N 0.85019(8) 1.0104(2) 0.77953(12) 0.0183(4) Uani 1 1 d . . . . .
C26 C 0.80775(9) 1.0173(3) 0.81497(16) 0.0218(5) Uani 1 1 d . . . . .
H26A H 0.7795 0.9899 0.7907 0.026 Uiso 1 1 calc R U . . .
C27 C 0.80459(9) 1.0632(2) 0.88528(15) 0.0198(5) Uani 1 1 d . . . . .
H27A H 0.7743 1.0688 0.9087 0.024 Uiso 1 1 calc R U . . .
C28 C 0.84586(8) 1.1017(2) 0.92251(13) 0.0144(4) Uani 1 1 d . . . . .
C29 C 0.88969(8) 1.0944(2) 0.88427(13) 0.0147(4) Uani 1 1 d . . . . .
H29A H 0.9185 1.1210 0.9074 0.018 Uiso 1 1 calc R U . . .
C30 C 0.89075(9) 1.0486(2) 0.81340(14) 0.0163(4) Uani 1 1 d . . . . .
H30A H 0.9204 1.0439 0.7881 0.020 Uiso 1 1 calc R U . . .
C31 C 0.85227(12) 0.9580(3) 0.70447(15) 0.0275(6) Uani 1 1 d . . . . .
H31A H 0.8753 0.8873 0.7028 0.041 Uiso 1 1 calc R U . . .
H31B H 0.8623 1.0254 0.6704 0.041 Uiso 1 1 calc R U . . .
H31C H 0.8205 0.9264 0.6903 0.041 Uiso 1 1 calc R U . . .
C32 C 0.84424(9) 1.1389(2) 1.00090(13) 0.0162(4) Uani 1 1 d . . . . .
C33 C 0.81746(10) 1.0615(3) 1.04688(15) 0.0228(5) Uani 1 1 d . . . . .
H33A H 0.7963 0.9997 1.0264 0.027 Uiso 1 1 calc R U . . .
C34 C 0.82114(11) 1.0731(3) 1.12375(16) 0.0287(6) Uani 1 1 d . . . . .
H34A H 0.8010 1.0232 1.1545 0.034 Uiso 1 1 calc R U . . .
C35 C 0.85338(11) 1.1554(3) 1.15390(15) 0.0276(6) Uani 1 1 d . . . . .
H35A H 0.8575 1.1579 1.2056 0.033 Uiso 1 1 calc R U . . .
C36 C 0.88073(11) 1.2369(3) 1.10881(14) 0.0222(5) Uani 1 1 d . . . . .
C37 C 0.91533(11) 1.3215(3) 1.13967(16) 0.0279(6) Uani 1 1 d . . . . .
H37A H 0.9217 1.3176 1.1907 0.034 Uiso 1 1 calc R U . . .
C38 C 0.93949(11) 1.4080(3) 1.09742(17) 0.0270(6) Uani 1 1 d . . . . .
H38A H 0.9641 1.4594 1.1182 0.032 Uiso 1 1 calc R U . . .
C39 C 0.92765(9) 1.4203(3) 1.02264(15) 0.0214(5) Uani 1 1 d . . . . .
H39A H 0.9424 1.4857 0.9944 0.026 Uiso 1 1 calc R U . . .
C40 C 0.89490(8) 1.3392(2) 0.98952(14) 0.0164(4) Uani 1 1 d . . . . .
C41 C 0.87331(9) 1.2378(2) 1.03112(14) 0.0172(4) Uani 1 1 d . . . . .
C42 C 0.87863(8) 1.3745(2) 0.91513(13) 0.0142(4) Uani 1 1 d . . . . .
C43 C 0.82984(9) 1.3840(2) 0.89851(12) 0.0143(4) Uani 1 1 d . . . . .
H43A H 0.8065 1.3567 0.9331 0.017 Uiso 1 1 calc R U . . .
C44 C 0.81566(9) 1.4333(2) 0.83150(13) 0.0164(4) Uani 1 1 d . . . . .
H44A H 0.7826 1.4388 0.8199 0.020 Uiso 1 1 calc R U . . .
N45 N 0.84860(8) 1.47349(19) 0.78275(12) 0.0175(4) Uani 1 1 d . . . . .
C46 C 0.89577(9) 1.4603(2) 0.79562(14) 0.0192(4) Uani 1 1 d . . . . .
H46A H 0.9183 1.4852 0.7593 0.023 Uiso 1 1 calc R U . . .
C47 C 0.91147(9) 1.4110(2) 0.86136(14) 0.0184(4) Uani 1 1 d . . . . .
H47A H 0.9448 1.4017 0.8702 0.022 Uiso 1 1 calc R U . . .
C48 C 0.83335(12) 1.5371(3) 0.71374(15) 0.0267(6) Uani 1 1 d . . . . .
H48A H 0.8477 1.4928 0.6718 0.040 Uiso 1 1 calc R U . . .
H48B H 0.8439 1.6266 0.7142 0.040 Uiso 1 1 calc R U . . .
H48C H 0.7984 1.5338 0.7097 0.040 Uiso 1 1 calc R U . . .
N49 N 0.50806(14) 0.2833(4) 0.9448(2) 0.0491(9) Uani 1 1 d . . . . .
C50 C 0.52107(12) 0.2967(4) 1.0030(2) 0.0337(7) Uani 1 1 d . . . . .
C51 C 0.53769(14) 0.3128(5) 1.0783(2) 0.0472(10) Uani 1 1 d . . . . .
H51A H 0.5161 0.2672 1.1116 0.071 Uiso 1 1 calc R U . . .
H51B H 0.5380 0.4041 1.0907 0.071 Uiso 1 1 calc R U . . .
H51C H 0.5701 0.2778 1.0830 0.071 Uiso 1 1 calc R U . . .
N52 N 0.76117(14) 0.2571(4) 0.7094(2) 0.0454(9) Uani 1 1 d . . . . .
C53 C 0.77490(12) 0.2627(4) 0.6501(2) 0.0352(7) Uani 1 1 d . . . . .
C54 C 0.79269(15) 0.2705(5) 0.5752(2) 0.0480(10) Uani 1 1 d . . . . .
H54A H 0.7840 0.3537 0.5542 0.072 Uiso 1 1 calc R U . . .
H54B H 0.7784 0.2019 0.5458 0.072 Uiso 1 1 calc R U . . .
H54C H 0.8276 0.2612 0.5752 0.072 Uiso 1 1 calc R U . . .
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'
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
F6 P1 F1 90.42(10) . . ?
F6 P1 F4 90.08(10) . . ?
F1 P1 F4 89.80(9) . . ?
F6 P1 F3 90.19(10) . . ?
F1 P1 F3 90.37(9) . . ?
F4 P1 F3 179.68(12) . . ?
F6 P1 F5 179.32(11) . . ?
F1 P1 F5 90.26(10) . . ?
F4 P1 F5 89.85(10) . . ?
F3 P1 F5 89.88(9) . . ?
F6 P1 F2 89.37(9) . . ?
F1 P1 F2 179.74(11) . . ?
F4 P1 F2 90.03(9) . . ?
F3 P1 F2 89.80(9) . . ?
F5 P1 F2 89.95(10) . . ?
C2 N1 C6 120.5(2) . . ?
C2 N1 C7 120.0(2) . . ?
C6 N1 C7 119.5(2) . . ?
F9 P2 F7 90.09(16) . . ?
F9 P2 F8 90.52(15) . . ?
F7 P2 F8 179.39(14) . . ?
F9 P2 F12 90.13(13) . . ?
F7 P2 F12 90.28(13) . . ?
F8 P2 F12 89.69(12) . . ?
F9 P2 F11 90.91(13) . . ?
F7 P2 F11 90.35(13) . . ?
F8 P2 F11 89.67(12) . . ?
F12 P2 F11 178.79(13) . . ?
F9 P2 F10 179.38(13) . . ?
F7 P2 F10 89.88(12) . . ?
F8 P2 F10 89.51(12) . . ?
F12 P2 F10 89.25(10) . . ?
F11 P2 F10 89.71(11) . . ?
N1 C2 C3 120.7(2) . . ?
N1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
F13 P3 F14 90.0(2) . . ?
F13 P3 F17 178.1(2) . . ?
F14 P3 F17 89.6(2) . . ?
F13 P3 F15 90.5(2) . . ?
F14 P3 F15 89.73(13) . . ?
F17 P3 F15 91.37(17) . . ?
F13 P3 F18 90.32(18) . . ?
F14 P3 F18 179.43(16) . . ?
F17 P3 F18 90.02(15) . . ?
F15 P3 F18 90.73(11) . . ?
F13 P3 F16 89.12(19) . . ?
F14 P3 F16 90.09(13) . . ?
F17 P3 F16 89.01(16) . . ?
F15 P3 F16 179.58(19) . . ?
F18 P3 F16 89.45(11) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
F20 P4 F19 179.55(11) . . ?
F20 P4 F24 90.23(11) . . ?
F19 P4 F24 90.22(10) . . ?
F20 P4 F22 90.03(10) . . ?
F19 P4 F22 89.94(10) . . ?
F24 P4 F22 90.10(10) . . ?
F20 P4 F21 89.87(11) . . ?
F19 P4 F21 90.16(11) . . ?
F24 P4 F21 90.00(10) . . ?
F22 P4 F21 179.86(11) . . ?
F20 P4 F23 89.58(9) . . ?
F19 P4 F23 89.96(11) . . ?
F24 P4 F23 179.81(12) . . ?
F22 P4 F23 89.91(10) . . ?
F21 P4 F23 89.99(10) . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C8 120.9(2) . . ?
C3 C4 C8 121.6(2) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
N1 C6 C5 121.1(2) . . ?
N1 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C17 119.1(2) . . ?
C9 C8 C4 116.6(2) . . ?
C17 C8 C4 123.7(2) . . ?
C8 C9 C10 122.1(3) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 C17 120.2(3) . . ?
C11 C12 C17 119.2(3) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 C18 116.5(2) . . ?
C17 C16 C18 122.8(2) . . ?
C8 C17 C12 118.1(2) . . ?
C8 C17 C16 124.7(2) . . ?
C12 C17 C16 117.2(2) . . ?
C23 C18 C19 117.8(2) . . ?
C23 C18 C16 121.1(2) . . ?
C19 C18 C16 120.9(2) . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
N21 C20 C19 121.2(2) . . ?
N21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C22 N21 C20 120.5(2) . . ?
C22 N21 C24 119.1(3) . . ?
C20 N21 C24 120.3(3) . . ?
N21 C22 C23 120.8(3) . . ?
N21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C18 C23 H23A 119.9 . . ?
N21 C24 H24A 109.5 . . ?
N21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 N25 C26 120.0(2) . . ?
C30 N25 C31 120.1(2) . . ?
C26 N25 C31 119.9(2) . . ?
N25 C26 C27 121.5(2) . . ?
N25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 C29 117.4(2) . . ?
C27 C28 C32 121.3(2) . . ?
C29 C28 C32 121.2(2) . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
N25 C30 C29 120.9(2) . . ?
N25 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
N25 C31 H31A 109.5 . . ?
N25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C41 119.8(2) . . ?
C33 C32 C28 116.6(2) . . ?
C41 C32 C28 123.1(2) . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 C41 120.2(3) . . ?
C37 C36 C41 119.0(3) . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H37A 119.3 . . ?
C36 C37 H37A 119.3 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39A 119.3 . . ?
C38 C39 H39A 119.3 . . ?
C39 C40 C41 119.8(2) . . ?
C39 C40 C42 116.8(2) . . ?
C41 C40 C42 122.7(2) . . ?
C32 C41 C36 117.4(2) . . ?
C32 C41 C40 124.7(2) . . ?
C36 C41 C40 117.9(2) . . ?
C47 C42 C43 117.9(2) . . ?
C47 C42 C40 120.8(2) . . ?
C43 C42 C40 121.1(2) . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
N45 C44 C43 120.3(2) . . ?
N45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C46 N45 C44 121.5(2) . . ?
C46 N45 C48 118.3(2) . . ?
C44 N45 C48 120.2(2) . . ?
N45 C46 C47 120.1(2) . . ?
N45 C46 H46A 119.9 . . ?
C47 C46 H46A 119.9 . . ?
C46 C47 C42 120.3(2) . . ?
C46 C47 H47A 119.8 . . ?
C42 C47 H47A 119.8 . . ?
N45 C48 H48A 109.5 . . ?
N45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N49 C50 C51 179.4(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N52 C53 C54 179.4(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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 F6 1.6024(17) . ?
P1 F1 1.6044(17) . ?
P1 F4 1.6054(17) . ?
P1 F3 1.6065(17) . ?
P1 F5 1.6078(18) . ?
P1 F2 1.6128(17) . ?
N1 C2 1.349(3) . ?
N1 C6 1.350(3) . ?
N1 C7 1.475(3) . ?
P2 F9 1.593(2) . ?
P2 F7 1.597(2) . ?
P2 F8 1.598(2) . ?
P2 F12 1.6078(19) . ?
P2 F11 1.610(2) . ?
P2 F10 1.612(2) . ?
C2 C3 1.377(3) . ?
C2 H2A 0.9500 . ?
P3 F13 1.576(3) . ?
P3 F14 1.582(3) . ?
P3 F17 1.585(3) . ?
P3 F15 1.597(2) . ?
P3 F18 1.603(2) . ?
P3 F16 1.608(2) . ?
C3 C4 1.413(3) . ?
C3 H3A 0.9500 . ?
P4 F20 1.6039(18) . ?
P4 F19 1.6048(18) . ?
P4 F24 1.6049(18) . ?
P4 F22 1.6055(19) . ?
P4 F21 1.6066(18) . ?
P4 F23 1.6067(17) . ?
C4 C5 1.396(3) . ?
C4 C8 1.477(3) . ?
C5 C6 1.366(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.380(3) . ?
C8 C17 1.428(3) . ?
C9 C10 1.404(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.366(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.427(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.417(4) . ?
C12 C17 1.431(3) . ?
C13 C14 1.360(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.415(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.435(4) . ?
C16 C18 1.480(3) . ?
C18 C23 1.394(3) . ?
C18 C19 1.407(3) . ?
C19 C20 1.370(3) . ?
C19 H19A 0.9500 . ?
C20 N21 1.352(3) . ?
C20 H20A 0.9500 . ?
N21 C22 1.342(4) . ?
N21 C24 1.485(4) . ?
C22 C23 1.377(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N25 C30 1.351(3) . ?
N25 C26 1.352(3) . ?
N25 C31 1.476(3) . ?
C26 C27 1.373(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.397(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.411(3) . ?
C28 C32 1.483(3) . ?
C29 C30 1.379(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.385(3) . ?
C32 C41 1.424(4) . ?
C33 C34 1.412(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.361(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.409(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.425(4) . ?
C36 C41 1.433(4) . ?
C37 C38 1.366(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.410(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.436(4) . ?
C40 C42 1.479(3) . ?
C42 C47 1.396(3) . ?
C42 C43 1.400(3) . ?
C43 C44 1.385(3) . ?
C43 H43A 0.9500 . ?
C44 N45 1.347(3) . ?
C44 H44A 0.9500 . ?
N45 C46 1.345(3) . ?
N45 C48 1.486(3) . ?
C46 C47 1.378(4) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N49 C50 1.132(5) . ?
C50 C51 1.459(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N52 C53 1.150(5) . ?
C53 C54 1.457(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
