#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:52:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180360 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/29/7202900.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_7202900
loop_
_publ_author_name
'Ruiz, Blanca'
'Coe, Benjamin J.'
'Gianotti, Reto'
'Gramlich, Volker'
'Jazbinsek, Mojca'
'Günter, Peter'
_publ_section_title
;
 Polymorphism, crystal growth and characterization of an organic
 nonlinear optical material: DAPSH
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              772
_journal_paper_doi               10.1039/b704737a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C21 H21 F6 N2 O0 P'
_chemical_formula_weight         446.37
_chemical_name_systematic
;
?
;
_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                 105.850(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   23.264(2)
_cell_length_b                   7.6256(10)
_cell_length_c                   35.890(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     6124.9(12)
_computing_cell_refinement       'SIEMENS SHELXTL Plus'
_computing_data_collection       'SIEMENS SHELXTL Plus'
_computing_data_reduction        'SIEMENS SHELXTL Plus'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_method       ' ω 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  0.2788
_diffrn_reflns_av_sigmaI/netI    0.2785
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            45020
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         3.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.3874
_refine_ls_R_factor_gt           0.1553
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3409
_refine_ls_wR_factor_ref         0.4715
_reflns_number_gt                3123
_reflns_number_total             12077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B704737A.txt
_cod_data_source_block           jh1c
_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_cell_volume        6125.0(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7202900
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
P P -0.27333(13) 0.2167(4) 0.02745(9) 0.0703(9) Uani 1 1 d . . .
F1 F -0.2388(4) 0.0882(11) 0.0066(2) 0.120(3) Uani 1 1 d . . .
F2 F -0.2401(4) 0.3801(11) 0.0165(3) 0.132(3) Uani 1 1 d . . .
F3 F -0.3233(4) 0.2440(11) -0.0111(2) 0.121(3) Uani 1 1 d . . .
F4 F -0.3082(3) 0.3469(11) 0.0482(2) 0.118(3) Uani 1 1 d . . .
F5 F -0.3077(3) 0.0573(10) 0.0390(2) 0.115(3) Uani 1 1 d . . .
F6 F -0.2245(4) 0.1956(12) 0.0658(3) 0.128(3) Uani 1 1 d . . .
P' P -0.10698(14) 0.0307(5) 0.19298(10) 0.0777(10) Uani 1 1 d . . .
F1' F -0.0735(4) -0.1185(12) 0.1777(3) 0.149(3) Uani 1 1 d . . .
F2' F -0.0728(4) 0.1745(12) 0.1755(2) 0.125(3) Uani 1 1 d . . .
F3' F -0.1580(5) 0.0227(17) 0.1564(3) 0.184(5) Uani 1 1 d . . .
F4' F -0.1397(3) 0.1824(11) 0.2096(2) 0.113(3) Uani 1 1 d . . .
F5' F -0.1396(5) -0.1081(13) 0.2120(3) 0.167(4) Uani 1 1 d . . .
F6' F -0.0566(4) 0.0461(12) 0.2316(2) 0.128(3) Uani 1 1 d . . .
P" P 0.05885(14) 0.1464(4) 0.36186(9) 0.0710(9) Uani 1 1 d . . .
F1" F 0.0953(4) -0.0072(10) 0.3498(2) 0.118(3) Uani 1 1 d . . .
F2" F 0.0922(4) 0.2811(11) 0.3413(2) 0.125(3) Uani 1 1 d . . .
F3" F 0.0091(4) 0.1213(11) 0.3235(2) 0.120(3) Uani 1 1 d . . .
F4" F 0.0235(3) 0.3005(10) 0.3743(2) 0.118(3) Uani 1 1 d . . .
F5" F 0.0261(3) 0.0102(10) 0.3830(2) 0.104(2) Uani 1 1 d . . .
F6" F 0.1085(3) 0.1730(11) 0.4009(2) 0.111(2) Uani 1 1 d . . .
N1 N 0.0104(4) -0.0888(14) -0.0802(3) 0.079(3) Uani 1 1 d . . .
N2 N -0.2278(4) -0.3887(12) 0.1289(3) 0.069(2) Uani 1 1 d . . .
N1' N 0.1790(4) -0.3566(13) 0.0831(3) 0.081(3) Uani 1 1 d . . .
N2' N -0.0599(4) -0.4233(13) 0.3002(3) 0.072(3) Uani 1 1 d . . .
N1" N 0.3415(4) -0.4279(13) 0.2499(3) 0.082(3) Uani 1 1 d . . .
N2" N 0.1053(4) -0.2727(11) 0.4656(2) 0.065(2) Uani 1 1 d . . .
C1 C 0.0698(5) -0.1577(17) -0.0744(4) 0.087(4) Uani 1 1 d . . .
H1A H 0.0804 -0.2265 -0.0511 0.130 Uiso 1 1 calc R . .
H1B H 0.0976 -0.0626 -0.0722 0.130 Uiso 1 1 calc R . .
H1C H 0.0711 -0.2301 -0.0961 0.130 Uiso 1 1 calc R . .
C2 C -0.0154(6) 0.0185(17) -0.1142(4) 0.091(4) Uani 1 1 d . . .
H2A H -0.0550 0.0536 -0.1142 0.136 Uiso 1 1 calc R . .
H2B H -0.0171 -0.0482 -0.1371 0.136 Uiso 1 1 calc R . .
H2C H 0.0089 0.1207 -0.1136 0.136 Uiso 1 1 calc R . .
C3 C -0.0226(5) -0.1247(12) -0.0551(3) 0.058(3) Uani 1 1 d . . .
C4 C -0.0802(5) -0.0589(15) -0.0599(4) 0.077(3) Uani 1 1 d . . .
H4A H -0.0978 0.0092 -0.0815 0.092 Uiso 1 1 calc R . .
C5 C -0.1115(5) -0.0932(14) -0.0331(4) 0.074(3) Uani 1 1 d . . .
H5A H -0.1494 -0.0452 -0.0368 0.089 Uiso 1 1 calc R . .
C6 C -0.0880(5) -0.1976(13) -0.0006(3) 0.065(3) Uani 1 1 d . . .
C7 C -0.0309(5) -0.2652(14) 0.0038(3) 0.068(3) Uani 1 1 d . . .
H7A H -0.0144 -0.3381 0.0247 0.082 Uiso 1 1 calc R . .
C8 C 0.0009(5) -0.2287(14) -0.0212(3) 0.065(3) Uani 1 1 d . . .
H8A H 0.0395 -0.2724 -0.0163 0.078 Uiso 1 1 calc R . .
C9 C -0.1248(4) -0.2322(13) 0.0265(3) 0.064(3) Uani 1 1 d . . .
H9A H -0.1627 -0.1825 0.0196 0.077 Uiso 1 1 calc R . .
C10 C -0.1108(4) -0.3246(15) 0.0592(3) 0.064(3) Uani 1 1 d . . .
H10A H -0.0738 -0.3795 0.0669 0.076 Uiso 1 1 calc R . .
C11 C -0.1516(5) -0.3425(12) 0.0832(3) 0.055(3) Uani 1 1 d . . .
C12 C -0.2032(5) -0.2479(15) 0.0776(3) 0.076(3) Uani 1 1 d . . .
H12A H -0.2134 -0.1665 0.0576 0.092 Uiso 1 1 calc R . .
C13 C -0.2398(6) -0.2715(16) 0.1010(4) 0.087(4) Uani 1 1 d . . .
H13A H -0.2741 -0.2032 0.0971 0.105 Uiso 1 1 calc R . .
C14 C -0.1779(6) -0.4814(17) 0.1370(3) 0.086(4) Uani 1 1 d . . .
H14A H -0.1692 -0.5594 0.1577 0.103 Uiso 1 1 calc R . .
C15 C -0.1378(5) -0.4610(16) 0.1141(3) 0.081(4) Uani 1 1 d . . .
H15A H -0.1027 -0.5258 0.1194 0.097 Uiso 1 1 calc R . .
C16 C -0.2713(5) -0.4132(16) 0.1527(3) 0.073(3) Uani 1 1 d . . .
C17 C -0.3291(5) -0.4298(17) 0.1342(3) 0.082(4) Uani 1 1 d . . .
H17A H -0.3421 -0.4280 0.1073 0.098 Uiso 1 1 calc R . .
C18 C -0.3698(6) -0.4498(17) 0.1563(4) 0.089(4) Uani 1 1 d . . .
H18A H -0.4100 -0.4708 0.1441 0.107 Uiso 1 1 calc R . .
C19 C -0.3512(6) -0.4389(19) 0.1948(4) 0.098(4) Uani 1 1 d . . .
H19A H -0.3783 -0.4471 0.2096 0.118 Uiso 1 1 calc R . .
C20 C -0.2914(6) -0.415(3) 0.2124(4) 0.136(7) Uani 1 1 d . . .
H20A H -0.2788 -0.4032 0.2392 0.163 Uiso 1 1 calc R . .
C21 C -0.2498(6) -0.409(2) 0.1919(4) 0.117(6) Uani 1 1 d . . .
H21A H -0.2091 -0.4018 0.2041 0.140 Uiso 1 1 calc R . .
C1' C 0.2350(5) -0.2641(19) 0.0946(4) 0.098(4) Uani 1 1 d . . .
H1'A H 0.2450 -0.2403 0.1219 0.148 Uiso 1 1 calc R . .
H1'B H 0.2316 -0.1556 0.0806 0.148 Uiso 1 1 calc R . .
H1'C H 0.2657 -0.3348 0.0889 0.148 Uiso 1 1 calc R . .
C2' C 0.1549(6) -0.4065(18) 0.0441(3) 0.090(4) Uani 1 1 d . . .
H2'A H 0.1180 -0.4680 0.0415 0.135 Uiso 1 1 calc R . .
H2'B H 0.1826 -0.4817 0.0364 0.135 Uiso 1 1 calc R . .
H2'C H 0.1477 -0.3039 0.0281 0.135 Uiso 1 1 calc R . .
C3' C 0.1462(4) -0.3794(12) 0.1107(3) 0.054(3) Uani 1 1 d . . .
C4' C 0.0934(5) -0.4814(14) 0.1017(3) 0.063(3) Uani 1 1 d . . .
H4'A H 0.0802 -0.5345 0.0776 0.076 Uiso 1 1 calc R . .
C5' C 0.0620(5) -0.5021(15) 0.1280(3) 0.068(3) Uani 1 1 d . . .
H5'A H 0.0281 -0.5724 0.1214 0.082 Uiso 1 1 calc R . .
C6' C 0.0778(5) -0.4229(14) 0.1650(3) 0.065(3) Uani 1 1 d . . .
C7' C 0.1315(5) -0.3254(16) 0.1737(3) 0.079(3) Uani 1 1 d . . .
H7'A H 0.1454 -0.2748 0.1981 0.095 Uiso 1 1 calc R . .
C8' C 0.1645(5) -0.3026(13) 0.1467(3) 0.064(3) Uani 1 1 d . . .
H8'A H 0.1991 -0.2350 0.1532 0.077 Uiso 1 1 calc R . .
C9' C 0.0443(4) -0.4437(14) 0.1928(3) 0.061(3) Uani 1 1 d . . .
H9'A H 0.0111 -0.5168 0.1854 0.073 Uiso 1 1 calc R . .
C10' C 0.0542(4) -0.3719(16) 0.2282(3) 0.069(3) Uani 1 1 d . . .
H10B H 0.0882 -0.3029 0.2368 0.082 Uiso 1 1 calc R . .
C11' C 0.0161(4) -0.3925(14) 0.2547(3) 0.064(3) Uani 1 1 d . . .
C12' C -0.0268(6) -0.5197(16) 0.2474(3) 0.081(4) Uani 1 1 d . . .
H12B H -0.0312 -0.5962 0.2267 0.097 Uiso 1 1 calc R . .
C13' C -0.0635(6) -0.5318(17) 0.2717(4) 0.093(4) Uani 1 1 d . . .
H13B H -0.0918 -0.6209 0.2675 0.111 Uiso 1 1 calc R . .
C14' C -0.0170(6) -0.3091(17) 0.3084(4) 0.089(4) Uani 1 1 d . . .
H14B H -0.0119 -0.2393 0.3304 0.106 Uiso 1 1 calc R . .
C15' C 0.0210(5) -0.2891(14) 0.2855(3) 0.080(4) Uani 1 1 d . . .
H15B H 0.0504 -0.2031 0.2915 0.096 Uiso 1 1 calc R . .
C16' C -0.1043(5) -0.4198(14) 0.3233(3) 0.064(3) Uani 1 1 d . . .
C17' C -0.1601(6) -0.418(2) 0.3052(4) 0.119(6) Uani 1 1 d . . .
H17B H -0.1717 -0.4222 0.2783 0.143 Uiso 1 1 calc R . .
C18' C -0.2034(6) -0.409(3) 0.3253(4) 0.126(6) Uani 1 1 d . . .
H18B H -0.2437 -0.4057 0.3120 0.151 Uiso 1 1 calc R . .
C19' C -0.1858(6) -0.4038(18) 0.3646(4) 0.090(4) Uani 1 1 d . . .
H19B H -0.2142 -0.3978 0.3784 0.108 Uiso 1 1 calc R . .
C20' C -0.1282(7) -0.4077(19) 0.3833(4) 0.099(4) Uani 1 1 d . . .
H20B H -0.1163 -0.4048 0.4102 0.118 Uiso 1 1 calc R . .
C21' C -0.0842(6) -0.4163(17) 0.3623(4) 0.088(4) Uani 1 1 d . . .
H21B H -0.0435 -0.4194 0.3749 0.106 Uiso 1 1 calc R . .
C1" C 0.4031(5) -0.3567(18) 0.2587(4) 0.107(5) Uani 1 1 d . . .
H1"A H 0.4157 -0.3204 0.2853 0.160 Uiso 1 1 calc R . .
H1"B H 0.4038 -0.2580 0.2423 0.160 Uiso 1 1 calc R . .
H1"C H 0.4296 -0.4459 0.2543 0.160 Uiso 1 1 calc R . .
C2" C 0.3146(6) -0.4915(19) 0.2110(4) 0.099(4) Uani 1 1 d . . .
H2"A H 0.2749 -0.5326 0.2091 0.149 Uiso 1 1 calc R . .
H2"B H 0.3382 -0.5859 0.2054 0.149 Uiso 1 1 calc R . .
H2"C H 0.3129 -0.3980 0.1928 0.149 Uiso 1 1 calc R . .
C3" C 0.3097(4) -0.4116(14) 0.2771(3) 0.058(3) Uani 1 1 d . . .
C4" C 0.2536(5) -0.4844(16) 0.2693(3) 0.077(3) Uani 1 1 d . . .
H4"A H 0.2378 -0.5419 0.2458 0.093 Uiso 1 1 calc R . .
C5" C 0.2204(5) -0.4729(15) 0.2961(3) 0.068(3) Uani 1 1 d . . .
H5"A H 0.1824 -0.5224 0.2902 0.082 Uiso 1 1 calc R . .
C6" C 0.2424(4) -0.3899(14) 0.3310(3) 0.059(3) Uani 1 1 d . . .
C7" C 0.2989(5) -0.3165(14) 0.3383(3) 0.067(3) Uani 1 1 d . . .
H7"A H 0.3148 -0.2592 0.3617 0.081 Uiso 1 1 calc R . .
C8" C 0.3320(4) -0.3254(14) 0.3124(2) 0.060(3) Uani 1 1 d . . .
H8"A H 0.3697 -0.2738 0.3182 0.073 Uiso 1 1 calc R . .
C9" C 0.2072(5) -0.3737(15) 0.3587(3) 0.069(3) Uani 1 1 d . . .
H9"A H 0.1707 -0.4317 0.3518 0.082 Uiso 1 1 calc R . .
C10" C 0.2192(5) -0.2892(15) 0.3921(3) 0.077(3) Uani 1 1 d . . .
H10C H 0.2544 -0.2249 0.3996 0.093 Uiso 1 1 calc R . .
C11" C 0.1797(5) -0.2911(15) 0.4183(3) 0.065(3) Uani 1 1 d . . .
C12" C 0.1308(5) -0.3976(15) 0.4133(4) 0.078(3) Uani 1 1 d . . .
H12C H 0.1226 -0.4794 0.3933 0.094 Uiso 1 1 calc R . .
C13" C 0.0937(5) -0.3870(14) 0.4368(4) 0.074(3) Uani 1 1 d . . .
H13C H 0.0604 -0.4596 0.4325 0.089 Uiso 1 1 calc R . .
C14" C 0.1511(6) -0.1648(14) 0.4718(4) 0.080(4) Uani 1 1 d . . .
H14C H 0.1576 -0.0830 0.4917 0.095 Uiso 1 1 calc R . .
C15" C 0.1901(5) -0.1736(16) 0.4482(3) 0.083(4) Uani 1 1 d . . .
H15C H 0.2230 -0.0995 0.4529 0.099 Uiso 1 1 calc R . .
C16" C 0.0611(5) -0.2584(14) 0.4888(4) 0.069(3) Uani 1 1 d . . .
C17" C 0.0028(6) -0.2393(19) 0.4697(4) 0.095(4) Uani 1 1 d . . .
H17C H -0.0091 -0.2373 0.4428 0.114 Uiso 1 1 calc R . .
C18" C -0.0396(6) -0.2227(19) 0.4904(5) 0.105(5) Uani 1 1 d . . .
H18C H -0.0800 -0.2114 0.4776 0.126 Uiso 1 1 calc R . .
C19" C -0.0208(6) -0.2233(17) 0.5293(5) 0.093(4) Uani 1 1 d . . .
H19C H -0.0483 -0.2062 0.5435 0.112 Uiso 1 1 calc R . .
C20" C 0.0394(6) -0.2493(17) 0.5489(4) 0.092(4) Uani 1 1 d . . .
H20C H 0.0515 -0.2551 0.5758 0.110 Uiso 1 1 calc R . .
C21" C 0.0814(6) -0.2666(18) 0.5273(3) 0.090(4) Uani 1 1 d . . .
H21C H 0.1218 -0.2831 0.5395 0.108 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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 P F3 178.2(5) . . ?
F6 P F5 89.3(5) . . ?
F3 P F5 91.5(5) . . ?
F6 P F2 90.8(5) . . ?
F3 P F2 88.3(5) . . ?
F5 P F2 178.2(5) . . ?
F6 P F1 90.8(5) . . ?
F3 P F1 90.9(5) . . ?
F5 P F1 90.4(5) . . ?
F2 P F1 91.4(5) . . ?
F6 P F4 89.5(5) . . ?
F3 P F4 88.9(4) . . ?
F5 P F4 89.9(5) . . ?
F2 P F4 88.4(5) . . ?
F1 P F4 179.6(5) . . ?
F3' P' F6' 176.8(6) . . ?
F3' P' F1' 90.9(6) . . ?
F6' P' F1' 92.3(5) . . ?
F3' P' F5' 89.6(7) . . ?
F6' P' F5' 90.0(6) . . ?
F1' P' F5' 90.5(6) . . ?
F3' P' F2' 92.5(6) . . ?
F6' P' F2' 87.9(5) . . ?
F1' P' F2' 90.8(5) . . ?
F5' P' F2' 177.6(6) . . ?
F3' P' F4' 90.7(6) . . ?
F6' P' F4' 86.1(5) . . ?
F1' P' F4' 178.4(6) . . ?
F5' P' F4' 89.3(5) . . ?
F2' P' F4' 89.4(5) . . ?
F3" P" F6" 179.2(5) . . ?
F3" P" F4" 91.3(5) . . ?
F6" P" F4" 87.9(5) . . ?
F3" P" F1" 89.6(5) . . ?
F6" P" F1" 91.2(5) . . ?
F4" P" F1" 179.0(5) . . ?
F3" P" F2" 90.4(5) . . ?
F6" P" F2" 89.9(5) . . ?
F4" P" F2" 90.5(5) . . ?
F1" P" F2" 89.1(5) . . ?
F3" P" F5" 90.2(5) . . ?
F6" P" F5" 89.5(4) . . ?
F4" P" F5" 89.9(4) . . ?
F1" P" F5" 90.5(4) . . ?
F2" P" F5" 179.3(5) . . ?
C3 N1 C1 121.6(10) . . ?
C3 N1 C2 119.3(9) . . ?
C1 N1 C2 119.1(9) . . ?
C13 N2 C14 121.4(10) . . ?
C13 N2 C16 118.9(10) . . ?
C14 N2 C16 119.7(10) . . ?
C2' N1' C3' 121.2(9) . . ?
C2' N1' C1' 120.0(9) . . ?
C3' N1' C1' 118.5(9) . . ?
C14' N2' C13' 119.0(10) . . ?
C14' N2' C16' 118.0(9) . . ?
C13' N2' C16' 123.0(10) . . ?
C3" N1" C2" 122.5(9) . . ?
C3" N1" C1" 119.2(10) . . ?
C2" N1" C1" 117.8(10) . . ?
C14" N2" C13" 121.7(9) . . ?
C14" N2" C16" 120.6(9) . . ?
C13" N2" C16" 117.4(9) . . ?
N1 C3 C4 122.9(10) . . ?
N1 C3 C8 121.4(10) . . ?
C4 C3 C8 115.6(10) . . ?
C5 C4 C3 121.2(11) . . ?
C4 C5 C6 122.0(10) . . ?
C5 C6 C7 116.7(10) . . ?
C5 C6 C9 119.0(10) . . ?
C7 C6 C9 124.3(10) . . ?
C8 C7 C6 122.2(11) . . ?
C7 C8 C3 122.3(10) . . ?
C10 C9 C6 128.8(10) . . ?
C9 C10 C11 122.2(10) . . ?
C12 C11 C15 117.4(9) . . ?
C12 C11 C10 123.5(9) . . ?
C15 C11 C10 119.1(9) . . ?
C13 C12 C11 120.8(11) . . ?
N2 C13 C12 121.5(11) . . ?
N2 C14 C15 119.6(11) . . ?
C11 C15 C14 119.3(10) . . ?
C17 C16 C21 123.7(11) . . ?
C17 C16 N2 118.1(11) . . ?
C21 C16 N2 118.1(10) . . ?
C16 C17 C18 118.3(11) . . ?
C19 C18 C17 120.1(12) . . ?
C18 C19 C20 119.1(12) . . ?
C21 C20 C19 122.4(14) . . ?
C16 C21 C20 116.2(12) . . ?
C8' C3' C4' 118.3(9) . . ?
C8' C3' N1' 121.2(9) . . ?
C4' C3' N1' 120.5(9) . . ?
C5' C4' C3' 120.4(9) . . ?
C4' C5' C6' 123.7(10) . . ?
C5' C6' C7' 114.9(10) . . ?
C5' C6' C9' 123.8(10) . . ?
C7' C6' C9' 121.3(10) . . ?
C8' C7' C6' 122.0(11) . . ?
C3' C8' C7' 120.6(9) . . ?
C10' C9' C6' 128.9(10) . . ?
C9' C10' C11' 125.9(10) . . ?
C15' C11' C12' 118.0(10) . . ?
C15' C11' C10' 122.6(9) . . ?
C12' C11' C10' 119.4(10) . . ?
C11' C12' C13' 118.3(10) . . ?
N2' C13' C12' 122.5(11) . . ?
N2' C14' C15' 121.4(10) . . ?
C11' C15' C14' 120.5(10) . . ?
C17' C16' C21' 122.8(11) . . ?
C17' C16' N2' 118.6(11) . . ?
C21' C16' N2' 118.6(10) . . ?
C16' C17' C18' 120.9(13) . . ?
C19' C18' C17' 118.9(13) . . ?
C20' C19' C18' 120.2(13) . . ?
C19' C20' C21' 120.4(13) . . ?
C16' C21' C20' 116.9(12) . . ?
C4" C3" N1" 118.7(10) . . ?
C4" C3" C8" 118.3(9) . . ?
N1" C3" C8" 123.0(9) . . ?
C3" C4" C5" 120.6(10) . . ?
C6" C5" C4" 121.4(10) . . ?
C5" C6" C7" 117.2(9) . . ?
C5" C6" C9" 121.5(9) . . ?
C7" C6" C9" 121.3(10) . . ?
C8" C7" C6" 122.3(10) . . ?
C7" C8" C3" 120.2(9) . . ?
C10" C9" C6" 129.9(11) . . ?
C9" C10" C11" 123.8(11) . . ?
C15" C11" C12" 116.9(9) . . ?
C15" C11" C10" 119.0(10) . . ?
C12" C11" C10" 124.0(10) . . ?
C13" C12" C11" 121.8(11) . . ?
N2" C13" C12" 119.6(10) . . ?
N2" C14" C15" 119.8(10) . . ?
C11" C15" C14" 120.1(10) . . ?
C21" C16" C17" 123.6(11) . . ?
C21" C16" N2" 118.2(10) . . ?
C17" C16" N2" 118.3(11) . . ?
C16" C17" C18" 119.9(12) . . ?
C19" C18" C17" 118.4(13) . . ?
C18" C19" C20" 121.3(12) . . ?
C19" C20" C21" 119.2(12) . . ?
C16" C21" C20" 117.5(12) . . ?
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
P F6 1.535(9) . ?
P F3 1.559(8) . ?
P F5 1.571(7) . ?
P F2 1.572(8) . ?
P F1 1.579(7) . ?
P F4 1.591(8) . ?
P' F3' 1.510(10) . ?
P' F6' 1.556(9) . ?
P' F1' 1.559(8) . ?
P' F5' 1.565(9) . ?
P' F2' 1.582(8) . ?
P' F4' 1.588(8) . ?
P" F3" 1.549(8) . ?
P" F6" 1.567(8) . ?
P" F4" 1.567(7) . ?
P" F1" 1.575(7) . ?
P" F2" 1.586(8) . ?
P" F5" 1.596(7) . ?
N1 C3 1.360(12) . ?
N1 C1 1.439(13) . ?
N1 C2 1.456(14) . ?
N2 C13 1.316(14) . ?
N2 C14 1.323(14) . ?
N2 C16 1.503(13) . ?
N1' C2' 1.408(13) . ?
N1' C3' 1.417(12) . ?
N1' C1' 1.440(14) . ?
N2' C14' 1.297(14) . ?
N2' C13' 1.302(13) . ?
N2' C16' 1.489(13) . ?
N1" C3" 1.382(13) . ?
N1" C2" 1.448(14) . ?
N1" C1" 1.484(14) . ?
N2" C14" 1.317(13) . ?
N2" C13" 1.323(13) . ?
N2" C16" 1.492(13) . ?
C3 C4 1.398(14) . ?
C3 C8 1.430(14) . ?
C4 C5 1.381(15) . ?
C5 C6 1.393(15) . ?
C6 C7 1.393(14) . ?
C6 C9 1.483(14) . ?
C7 C8 1.337(14) . ?
C9 C10 1.333(14) . ?
C10 C11 1.451(13) . ?
C11 C12 1.368(14) . ?
C11 C15 1.396(14) . ?
C12 C13 1.361(16) . ?
C14 C15 1.411(15) . ?
C16 C17 1.335(15) . ?
C16 C21 1.358(16) . ?
C17 C18 1.400(16) . ?
C18 C19 1.333(17) . ?
C19 C20 1.374(17) . ?
C20 C21 1.367(16) . ?
C3' C8' 1.375(13) . ?
C3' C4' 1.415(13) . ?
C4' C5' 1.350(14) . ?
C5' C6' 1.412(14) . ?
C6' C7' 1.413(14) . ?
C6' C9' 1.436(14) . ?
C7' C8' 1.401(14) . ?
C9' C10' 1.344(14) . ?
C10' C11' 1.474(14) . ?
C11' C15' 1.338(14) . ?
C11' C12' 1.365(15) . ?
C12' C13' 1.377(16) . ?
C14' C15' 1.371(15) . ?
C16' C17' 1.283(16) . ?
C16' C21' 1.350(15) . ?
C17' C18' 1.392(18) . ?
C18' C19' 1.358(18) . ?
C19' C20' 1.324(17) . ?
C20' C21' 1.429(17) . ?
C3" C4" 1.374(14) . ?
C3" C8" 1.395(13) . ?
C4" C5" 1.392(14) . ?
C5" C6" 1.374(14) . ?
C6" C7" 1.386(14) . ?
C6" C9" 1.456(14) . ?
C7" C8" 1.362(13) . ?
C9" C10" 1.321(14) . ?
C10" C11" 1.483(14) . ?
C11" C15" 1.369(14) . ?
C11" C12" 1.370(14) . ?
C12" C13" 1.363(14) . ?
C14" C15" 1.399(15) . ?
C16" C21" 1.335(15) . ?
C16" C17" 1.351(15) . ?
C17" C18" 1.393(16) . ?
C18" C19" 1.346(18) . ?
C19" C20" 1.398(18) . ?
C20" C21" 1.409(16) . ?
