#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/44/1514432.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_1514432
loop_
_publ_author_name
'Song, Na Ri'
'Moon, Jong Hun'
'Choi, Jiyoung'
'Jun, Eun Jin'
'Kim, Youngmee'
'Kim, Sung-Jin'
'Lee, Jin Yong'
'Yoon, Juyoung'
_publ_section_title
;
 Cyclic benzobisimidazolium derivative for the selective fluorescent
 recognition of HSO4−via a combination of C--H hydrogen bonds and
 charge interactions
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1765
_journal_paper_doi               10.1039/c3sc22201b
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C46 H48 F24 N8 O2 P4'
_chemical_formula_weight         1324.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.030(4)
_cell_length_b                   27.145(5)
_cell_length_c                   10.285(2)
_cell_measurement_reflns_used    2772
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.46
_cell_volume                     5510(2)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15179
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0812
_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)+(0.1504P)²+17.3766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.2430
_reflns_number_gt                4385
_reflns_number_total             5360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc22201b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5510.0(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1514432
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N11 N 0.09138(13) 0.14050(10) 0.5065(3) 0.0240(6) Uani 1 1 d . . .
N12 N 0.09144(13) 0.05980(10) 0.5040(3) 0.0254(6) Uani 1 1 d . . .
N21 N 0.09599(14) 0.42552(10) 0.1837(3) 0.0279(6) Uani 1 1 d . . .
N22 N 0.09710(13) 0.34486(10) 0.1856(3) 0.0256(6) Uani 1 1 d . . .
C11 C 0.0000 0.04633(16) 0.2500 0.0246(9) Uani 1 2 d S . .
H11 H 0.0000 0.0113 0.2500 0.030 Uiso 1 2 calc SR . .
C12 C 0.04217(16) 0.07447(12) 0.3686(3) 0.0244(6) Uani 1 1 d . . .
C13 C 0.11907(16) 0.09949(12) 0.5813(4) 0.0266(7) Uani 1 1 d . . .
H13 H 0.1542 0.0990 0.6779 0.032 Uiso 1 1 calc R . .
C14 C 0.04167(15) 0.12635(11) 0.3688(3) 0.0228(6) Uani 1 1 d . . .
C15 C 0.0000 0.15433(16) 0.2500 0.0222(8) Uani 1 2 d S . .
H15 H 0.0000 0.1893 0.2500 0.027 Uiso 1 2 calc SR . .
C16 C 0.1093(2) 0.00887(13) 0.5522(4) 0.0365(8) Uani 1 1 d . . .
H16A H 0.1431 0.0085 0.6541 0.055 Uiso 1 1 calc R . .
H16B H 0.1280 -0.0072 0.4926 0.055 Uiso 1 1 calc R . .
H16C H 0.0687 -0.0088 0.5422 0.055 Uiso 1 1 calc R . .
C17 C 0.10797(16) 0.18990(12) 0.5601(3) 0.0253(7) Uani 1 1 d . . .
C18 C 0.05704(17) 0.22202(13) 0.5452(4) 0.0299(7) Uani 1 1 d . . .
H18 H 0.0111 0.2117 0.4991 0.036 Uiso 1 1 calc R . .
C19 C 0.0736(2) 0.26999(13) 0.5985(4) 0.0369(8) Uani 1 1 d . . .
H19 H 0.0388 0.2926 0.5877 0.044 Uiso 1 1 calc R . .
C110 C 0.1406(2) 0.28459(15) 0.6668(4) 0.0449(10) Uani 1 1 d . . .
H110 H 0.1520 0.3173 0.7023 0.054 Uiso 1 1 calc R . .
C111 C 0.1914(2) 0.25084(17) 0.6833(5) 0.0495(11) Uani 1 1 d . . .
H111 H 0.2375 0.2605 0.7332 0.059 Uiso 1 1 calc R . .
C112 C 0.17557(17) 0.20422(14) 0.6288(4) 0.0372(8) Uani 1 1 d . . .
H112 H 0.2103 0.1818 0.6376 0.045 Uiso 1 1 calc R . .
C21 C 0.0000 0.43891(17) 0.2500 0.0281(10) Uani 1 2 d S . .
H21 H 0.0000 0.4739 0.2500 0.034 Uiso 1 2 calc SR . .
C22 C 0.04460(16) 0.41075(11) 0.2203(3) 0.0257(7) Uani 1 1 d . . .
C23 C 0.12559(16) 0.38566(12) 0.1648(4) 0.0281(7) Uani 1 1 d . . .
H23 H 0.1622 0.3860 0.1398 0.034 Uiso 1 1 calc R . .
C24 C 0.04530(16) 0.35894(12) 0.2217(3) 0.0251(7) Uani 1 1 d . . .
C25 C 0.0000 0.33084(16) 0.2500 0.0250(9) Uani 1 2 d S . .
H25 H 0.0000 0.2958 0.2500 0.030 Uiso 1 2 calc SR . .
C26 C 0.1150(2) 0.47646(13) 0.1714(5) 0.0390(9) Uani 1 1 d . . .
H26A H 0.1536 0.4765 0.1484 0.058 Uiso 1 1 calc R . .
H26B H 0.1274 0.4936 0.2635 0.058 Uiso 1 1 calc R . .
H26C H 0.0765 0.4933 0.0940 0.058 Uiso 1 1 calc R . .
C27 C 0.11343(15) 0.29479(12) 0.1640(4) 0.0266(7) Uani 1 1 d . . .
C28 C 0.12733(18) 0.26043(13) 0.2729(4) 0.0321(7) Uani 1 1 d . . .
H28 H 0.1289 0.2699 0.3633 0.038 Uiso 1 1 calc R . .
C29 C 0.13905(18) 0.21170(13) 0.2476(4) 0.0347(8) Uani 1 1 d . . .
H29 H 0.1489 0.1877 0.3214 0.042 Uiso 1 1 calc R . .
C210 C 0.13646(17) 0.19821(13) 0.1156(4) 0.0367(8) Uani 1 1 d . . .
H210 H 0.1432 0.1648 0.0978 0.044 Uiso 1 1 calc R . .
C211 C 0.12412(19) 0.23330(14) 0.0094(4) 0.0388(8) Uani 1 1 d . . .
H211 H 0.1240 0.2240 -0.0799 0.047 Uiso 1 1 calc R . .
C212 C 0.11199(17) 0.28185(14) 0.0320(4) 0.0338(8) Uani 1 1 d . . .
H212 H 0.1028 0.3059 -0.0415 0.041 Uiso 1 1 calc R . .
P1 P 0.25144(5) 0.07325(4) 0.41909(11) 0.0407(3) Uani 1 1 d . . .
F11 F 0.17215(15) 0.08332(17) 0.3378(4) 0.0864(11) Uani 1 1 d . A .
F12 F 0.2366(3) 0.0213(2) 0.4655(9) 0.163(3) Uani 1 1 d . A .
F13 F 0.33014(15) 0.06370(16) 0.4998(3) 0.0852(12) Uani 1 1 d . A .
F14 F 0.2521(3) 0.1035(2) 0.5467(7) 0.0590(14) Uiso 0.50 1 d P A 1
F15 F 0.2500(3) 0.0538(3) 0.2660(7) 0.0613(17) Uiso 0.50 1 d P A 1
F16 F 0.2676(6) 0.1265(4) 0.3957(14) 0.117(3) Uiso 0.50 1 d P A 1
F16* F 0.2579(3) 0.1203(2) 0.3292(8) 0.0625(16) Uiso 0.50 1 d P A 2
F14* F 0.2501(4) 0.0771(3) 0.5753(8) 0.0779(19) Uiso 0.50 1 d P A 2
F15* F 0.2481(4) 0.0364(3) 0.2958(9) 0.081(2) Uiso 0.50 1 d P A 2
P2 P 0.0000 0.10672(4) 0.7500 0.0318(3) Uani 1 2 d S . .
F21 F 0.02452(14) 0.10635(10) 0.9215(3) 0.0519(7) Uani 1 1 d . . .
F22 F 0.05426(13) 0.06453(9) 0.7662(3) 0.0487(6) Uani 1 1 d . . .
F23 F 0.05556(16) 0.14715(10) 0.7694(3) 0.0627(8) Uani 1 1 d . . .
P3 P 0.5000 0.09542(5) 0.2500 0.0416(4) Uani 1 2 d S . .
F31 F 0.5116(4) 0.0488(3) 0.3584(8) 0.0752(19) Uiso 0.50 1 d P B 1
F32 F 0.4190(4) 0.1091(3) 0.1644(8) 0.0730(18) Uiso 0.50 1 d P B 1
F33 F 0.4939(4) 0.1261(3) 0.3824(8) 0.0695(17) Uiso 0.50 1 d P B 1
F31* F 0.4858(4) 0.0597(3) 0.3587(8) 0.075(2) Uiso 0.50 1 d P B 2
F32* F 0.4236(4) 0.0843(3) 0.1678(8) 0.0741(19) Uiso 0.50 1 d P B 2
F33* F 0.5067(4) 0.1403(3) 0.3436(9) 0.085(2) Uiso 0.50 1 d P B 2
O1S O 0.24647(15) 0.91590(12) 0.3857(3) 0.0478(7) Uani 1 1 d . . .
H1S H 0.2483 0.9461 0.4043 0.072 Uiso 1 1 calc R . .
C1S C 0.2417(3) 0.8890(3) 0.4977(7) 0.093(2) Uani 1 1 d . . .
H1S1 H 0.2751 0.9015 0.5918 0.140 Uiso 1 1 calc R . .
H1S2 H 0.2505 0.8541 0.4886 0.140 Uiso 1 1 calc R . .
H1S3 H 0.1961 0.8927 0.4906 0.140 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'
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
C13 N11 C14 107.7(3) . .
C13 N11 C17 125.8(3) . .
C14 N11 C17 126.5(3) . .
C13 N12 C12 108.4(3) . .
C13 N12 C16 125.9(3) . .
C12 N12 C16 125.7(3) . .
C23 N21 C22 108.4(3) . .
C23 N21 C26 125.5(3) . .
C22 N21 C26 126.1(3) . .
C23 N22 C24 108.2(3) . .
C23 N22 C27 126.0(3) . .
C24 N22 C27 125.7(3) . .
C12 C11 C12 113.2(4) 2 .
C12 C11 H11 123.4 2 .
C12 C11 H11 123.4 . .
C11 C12 N12 130.0(3) . .
C11 C12 C14 123.3(3) . .
N12 C12 C14 106.7(3) . .
N12 C13 N11 111.3(3) . .
N12 C13 H13 124.3 . .
N11 C13 H13 124.3 . .
C15 C14 N11 130.8(3) . .
C15 C14 C12 123.4(3) . .
N11 C14 C12 105.8(3) . .
C14 C15 C14 113.5(4) 2 .
C14 C15 H15 123.3 2 .
C14 C15 H15 123.3 . .
N12 C16 H16A 109.5 . .
N12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C112 121.1(3) . .
C18 C17 N11 119.6(3) . .
C112 C17 N11 119.3(3) . .
C17 C18 C19 119.3(3) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C110 C19 C18 120.1(4) . .
C110 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C110 C111 119.4(4) . .
C19 C110 H110 120.3 . .
C111 C110 H110 120.3 . .
C112 C111 C110 120.9(4) . .
C112 C111 H111 119.5 . .
C110 C111 H111 119.5 . .
C111 C112 C17 119.2(4) . .
C111 C112 H112 120.4 . .
C17 C112 H112 120.4 . .
C22 C21 C22 112.8(4) . 2
C22 C21 H21 123.6 . .
C22 C21 H21 123.6 2 .
C21 C22 N21 129.8(3) . .
C21 C22 C24 123.8(3) . .
N21 C22 C24 106.4(3) . .
N21 C23 N22 110.9(3) . .
N21 C23 H23 124.5 . .
N22 C23 H23 124.5 . .
C25 C24 N22 130.7(3) . .
C25 C24 C22 123.2(3) . .
N22 C24 C22 106.1(3) . .
C24 C25 C24 113.2(4) . 2
C24 C25 H25 123.4 . .
C24 C25 H25 123.4 2 .
N21 C26 H26A 109.5 . .
N21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C212 121.4(3) . .
C28 C27 N22 119.3(3) . .
C212 C27 N22 119.2(3) . .
C27 C28 C29 118.8(3) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
C210 C29 C28 120.3(3) . .
C210 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C211 C210 C29 120.1(3) . .
C211 C210 H210 120.0 . .
C29 C210 H210 120.0 . .
C210 C211 C212 120.5(3) . .
C210 C211 H211 119.7 . .
C212 C211 H211 119.7 . .
C211 C212 C27 118.9(3) . .
C211 C212 H212 120.6 . .
C27 C212 H212 120.6 . .
F16 P1 F14 73.5(5) . .
F16 P1 F12 171.7(6) . .
F14 P1 F12 98.3(4) . .
F16 P1 F13 87.7(5) . .
F14 P1 F13 92.7(3) . .
F12 P1 F13 91.2(3) . .
F16 P1 F11 91.9(4) . .
F14 P1 F11 87.1(3) . .
F12 P1 F11 89.2(3) . .
F13 P1 F11 179.6(3) . .
F16 P1 F15* 113.5(6) . .
F14 P1 F15* 172.9(4) . .
F12 P1 F15* 74.7(4) . .
F13 P1 F15* 88.1(3) . .
F11 P1 F15* 92.2(3) . .
F16 P1 F16* 23.3(5) . .
F14 P1 F16* 95.5(4) . .
F12 P1 F16* 164.9(4) . .
F13 P1 F16* 94.3(3) . .
F11 P1 F16* 85.4(3) . .
F15* P1 F16* 91.4(4) . .
F16 P1 F14* 101.6(6) . .
F14 P1 F14* 28.5(3) . .
F12 P1 F14* 70.1(4) . .
F13 P1 F14* 89.4(3) . .
F11 P1 F14* 90.6(3) . .
F15* P1 F14* 144.6(5) . .
F16* P1 F14* 124.0(4) . .
F16 P1 F15 93.4(5) . .
F14 P1 F15 166.5(4) . .
F12 P1 F15 94.9(4) . .
F13 P1 F15 90.0(3) . .
F11 P1 F15 90.1(3) . .
F15* P1 F15 20.3(3) . .
F16* P1 F15 71.1(4) . .
F14* P1 F15 164.9(4) . .
F23 P2 F23 92.6(2) 2_556 .
F23 P2 F21 90.13(14) 2_556 2_556
F23 P2 F21 90.37(15) . 2_556
F23 P2 F21 90.37(15) 2_556 .
F23 P2 F21 90.13(14) . .
F21 P2 F21 179.3(2) 2_556 .
F23 P2 F22 89.03(15) 2_556 2_556
F23 P2 F22 178.08(16) . 2_556
F21 P2 F22 90.56(14) 2_556 2_556
F21 P2 F22 88.93(14) . 2_556
F23 P2 F22 178.07(16) 2_556 .
F23 P2 F22 89.04(15) . .
F21 P2 F22 88.93(14) 2_556 .
F21 P2 F22 90.56(14) . .
F22 P2 F22 89.29(19) 2_556 .
F33* P3 F33* 73.3(7) . 2_655
F33* P3 F32* 92.0(4) . 2_655
F33* P3 F32* 106.2(4) 2_655 2_655
F33* P3 F32* 106.2(4) . .
F33* P3 F32* 92.0(4) 2_655 .
F32* P3 F32* 157.5(6) 2_655 .
F33* P3 F31* 158.1(4) . 2_655
F33* P3 F31* 92.1(5) 2_655 2_655
F32* P3 F31* 76.2(4) 2_655 2_655
F32* P3 F31* 90.2(4) . 2_655
F33* P3 F31* 92.1(5) . .
F33* P3 F31* 158.1(4) 2_655 .
F32* P3 F31* 90.2(4) 2_655 .
F32* P3 F31* 76.2(4) . .
F31* P3 F31* 106.0(6) 2_655 .
F33* P3 F31 104.4(4) . .
F33* P3 F31 176.3(4) 2_655 .
F32* P3 F31 70.9(4) 2_655 .
F32* P3 F31 91.4(4) . .
F31* P3 F31 89.3(4) 2_655 .
F31* P3 F31 22.8(3) . .
F33* P3 F31 176.3(4) . 2_655
F33* P3 F31 104.4(4) 2_655 2_655
F32* P3 F31 91.4(4) 2_655 2_655
F32* P3 F31 70.9(4) . 2_655
F31* P3 F31 22.8(3) 2_655 2_655
F31* P3 F31 89.3(4) . 2_655
F31 P3 F31 78.2(5) . 2_655
F33* P3 F32 72.7(4) . 2_655
F33* P3 F32 86.3(4) 2_655 2_655
F32* P3 F32 24.3(3) 2_655 2_655
F32* P3 F32 178.1(5) . 2_655
F31* P3 F32 90.5(4) 2_655 2_655
F31* P3 F32 105.2(4) . 2_655
F31 P3 F32 90.3(4) . 2_655
F31 P3 F32 110.1(4) 2_655 2_655
F33* P3 F32 86.3(4) . .
F33* P3 F32 72.7(4) 2_655 .
F32* P3 F32 178.1(5) 2_655 .
F32* P3 F32 24.3(3) . .
F31* P3 F32 105.2(4) 2_655 .
F31* P3 F32 90.5(4) . .
F31 P3 F32 110.1(4) . .
F31 P3 F32 90.3(4) 2_655 .
F32 P3 F32 153.9(5) 2_655 .
F33* P3 F33 95.6(5) . 2_655
F33* P3 F33 25.0(3) 2_655 2_655
F32* P3 F33 94.6(4) 2_655 2_655
F32* P3 F33 96.6(4) . 2_655
F31* P3 F33 67.6(4) 2_655 2_655
F31* P3 F33 170.7(4) . 2_655
F31 P3 F33 155.5(4) . 2_655
F31 P3 F33 82.6(4) 2_655 2_655
F32 P3 F33 82.0(4) 2_655 2_655
F32 P3 F33 84.9(4) . 2_655
F33* P3 F33 25.0(3) . .
F33* P3 F33 95.6(5) 2_655 .
F32* P3 F33 96.6(4) 2_655 .
F32* P3 F33 94.6(4) . .
F31* P3 F33 170.7(4) 2_655 .
F31* P3 F33 67.6(4) . .
F31 P3 F33 82.6(4) . .
F31 P3 F33 155.5(4) 2_655 .
F32 P3 F33 84.9(4) 2_655 .
F32 P3 F33 82.0(4) . .
F33 P3 F33 119.5(5) 2_655 .
C1S O1S H1S 109.5 . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N11 C13 1.336(4) .
N11 C14 1.405(4) .
N11 C17 1.434(4) .
N12 C13 1.317(4) .
N12 C12 1.390(4) .
N12 C16 1.462(4) .
N21 C23 1.321(4) .
N21 C22 1.401(4) .
N21 C26 1.466(4) .
N22 C23 1.336(4) .
N22 C24 1.401(4) .
N22 C27 1.448(4) .
C11 C12 1.388(4) 2
C11 C12 1.388(4) .
C11 H11 0.9500 .
C12 C14 1.408(4) .
C13 H13 0.9500 .
C14 C15 1.384(4) .
C15 C14 1.384(4) 2
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.375(5) .
C17 C112 1.390(5) .
C18 C19 1.397(5) .
C18 H18 0.9500 .
C19 C110 1.380(6) .
C19 H19 0.9500 .
C110 C111 1.397(6) .
C110 H110 0.9500 .
C111 C112 1.365(6) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C21 C22 1.382(4) .
C21 C22 1.382(4) 2
C21 H21 0.9500 .
C22 C24 1.406(4) .
C23 H23 0.9500 .
C24 C25 1.386(4) .
C25 C24 1.386(4) 2
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.383(5) .
C27 C212 1.389(5) .
C28 C29 1.394(5) .
C28 H28 0.9500 .
C29 C210 1.383(6) .
C29 H29 0.9500 .
C210 C211 1.382(6) .
C210 H210 0.9500 .
C211 C212 1.385(5) .
C211 H211 0.9500 .
C212 H212 0.9500 .
P1 F16 1.533(12) .
P1 F14 1.542(6) .
P1 F12 1.568(5) .
P1 F13 1.576(3) .
P1 F11 1.590(3) .
P1 F15* 1.591(8) .
P1 F16* 1.620(7) .
P1 F14* 1.623(7) .
P1 F15 1.647(7) .
P2 F23 1.589(3) 2_556
P2 F23 1.589(3) .
P2 F21 1.599(2) 2_556
P2 F21 1.599(2) .
P2 F22 1.609(2) 2_556
P2 F22 1.609(2) .
P3 F33* 1.520(8) .
P3 F33* 1.520(8) 2_655
P3 F32* 1.541(7) 2_655
P3 F32* 1.541(7) .
P3 F31* 1.612(8) 2_655
P3 F31* 1.612(8) .
P3 F31 1.630(8) .
P3 F31 1.630(8) 2_655
P3 F32 1.643(7) 2_655
P3 F32 1.643(7) .
P3 F33 1.652(7) 2_655
P3 F33 1.652(7) .
O1S C1S 1.406(7) .
O1S H1S 0.8400 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 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_4
C12 C11 C12 N12 -178.7(4) 2 .
C12 C11 C12 C14 0.6(2) 2 .
C13 N12 C12 C11 179.4(3) . .
C16 N12 C12 C11 -0.8(5) . .
C13 N12 C12 C14 0.0(3) . .
C16 N12 C12 C14 179.7(3) . .
C12 N12 C13 N11 0.1(4) . .
C16 N12 C13 N11 -179.7(3) . .
C14 N11 C13 N12 -0.1(4) . .
C17 N11 C13 N12 177.7(3) . .
C13 N11 C14 C15 -178.0(3) . .
C17 N11 C14 C15 4.3(5) . .
C13 N11 C14 C12 0.1(3) . .
C17 N11 C14 C12 -177.7(3) . .
C11 C12 C14 C15 -1.3(4) . .
N12 C12 C14 C15 178.2(2) . .
C11 C12 C14 N11 -179.5(2) . .
N12 C12 C14 N11 0.0(3) . .
N11 C14 C15 C14 178.4(4) . 2
C12 C14 C15 C14 0.6(2) . 2
C13 N11 C17 C18 -129.1(3) . .
C14 N11 C17 C18 48.3(4) . .
C13 N11 C17 C112 49.8(5) . .
C14 N11 C17 C112 -132.9(3) . .
C112 C17 C18 C19 0.8(5) . .
N11 C17 C18 C19 179.6(3) . .
C17 C18 C19 C110 -0.8(5) . .
C18 C19 C110 C111 -0.6(6) . .
C19 C110 C111 C112 2.1(7) . .
C110 C111 C112 C17 -2.1(7) . .
C18 C17 C112 C111 0.6(6) . .
N11 C17 C112 C111 -178.2(4) . .
C22 C21 C22 N21 179.0(4) 2 .
C22 C21 C22 C24 -0.7(2) 2 .
C23 N21 C22 C21 -179.9(3) . .
C26 N21 C22 C21 1.3(5) . .
C23 N21 C22 C24 -0.2(4) . .
C26 N21 C22 C24 -178.9(3) . .
C22 N21 C23 N22 0.4(4) . .
C26 N21 C23 N22 179.1(3) . .
C24 N22 C23 N21 -0.4(4) . .
C27 N22 C23 N21 175.4(3) . .
C23 N22 C24 C25 178.3(3) . .
C27 N22 C24 C25 2.5(5) . .
C23 N22 C24 C22 0.3(3) . .
C27 N22 C24 C22 -175.5(3) . .
C21 C22 C24 C25 1.5(5) . .
N21 C22 C24 C25 -178.3(2) . .
C21 C22 C24 N22 179.7(3) . .
N21 C22 C24 N22 -0.1(3) . .
N22 C24 C25 C24 -178.4(4) . 2
C22 C24 C25 C24 -0.7(2) . 2
C23 N22 C27 C28 129.6(4) . .
C24 N22 C27 C28 -55.3(4) . .
C23 N22 C27 C212 -53.0(5) . .
C24 N22 C27 C212 122.0(3) . .
C212 C27 C28 C29 -1.0(5) . .
N22 C27 C28 C29 176.3(3) . .
C27 C28 C29 C210 -0.3(5) . .
C28 C29 C210 C211 1.8(5) . .
C29 C210 C211 C212 -2.2(5) . .
C210 C211 C212 C27 0.9(5) . .
C28 C27 C212 C211 0.7(5) . .
N22 C27 C212 C211 -176.6(3) . .
