#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:54:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207311.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_7207311
loop_
_publ_author_name
'Benniston, Andrew C.'
'Hagon, Jerry'
'He, Xiaoyan'
'Lemmetyinen, Helge'
'Tkachenko, Nikolai V.'
'Clegg, William'
'Harrington, Ross W.'
_publ_section_title
;
 Photoinduced charge shift and charge recombination through an alkynyl
 spacer for an expanded acridinium-based dyad.
;
_journal_issue                   9
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3194
_journal_page_last               3199
_journal_paper_doi               10.1039/c2cp23273a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C34 H20 N O S +,P F6 -,C2 H3 N'
_chemical_formula_sum            'C36 H23 F6 N2 O P S'
_chemical_formula_weight         676.59
_chemical_name_common
;
7-(Methylsulfinyl)-14-phenylbenzo(5,6)tetraceno(1,12,11,10-
jklmna)acridin-14-ium hexafluorophosphate(V), acetonitrile solvate
;
_chemical_name_systematic
;
7-(Methylsulfinyl)-14-phenylbenzo[5,6]tetraceno[1,12,11,10-jklmna]acridin-14-ium
hexafluorophosphate(V), acetonitrile solvate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 96.715(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.773(4)
_cell_length_b                   6.7999(18)
_cell_length_c                   15.291(4)
_cell_measurement_reflns_used    2863
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.53
_cell_volume                     1422.3(7)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6709
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10624
_diffrn_reflns_theta_full        23.54
_diffrn_reflns_theta_max         23.54
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0755
_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)+(0.1474P)²+0.7861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                2070
_reflns_number_total             2705
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2cp23273a.txt
_cod_data_source_block           acb24
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7207311
#BEGIN Tags that were not found in dictionaries:
_computing_special_details
;
TITL acb24 in P2(1)/m
CELL 0.6709 13.773 6.7999 15.291 90.000 96.715 90.000
ZERR 2.00 0.004 0.0018 0.004 0.000 0.003 0.000
LATT 1
SYMM -X, 0.5+Y, -Z
SFAC C H N F P S O
DISP P 0.09297 0.08419 318.32
DISP S 0.11369 0.11037 417.30
UNIT 72 46 4 12 2 2 2

REM orange needle
SIZE 0.25 0.03 0.02
TEMP -153
SHEL 5.8 0.84

L.S. 8
ACTA
BOND $H
CONF
FMAP 2
PLAN 10

rem EXTI 0.010559 insignificant
WGHT 0.147400 0.786100
FVAR 0.40280
C1 1 0.462633 0.250000 0.529066 10.50000 0.03451 0.03045 =
0.04016 0.00000 0.01160 0.00000
C2 1 0.387230 0.250000 0.584243 10.50000 0.04302 0.03604 =
0.04007 0.00000 0.01758 0.00000
C3 1 0.412992 0.250000 0.676960 10.50000 0.04111 0.04834 =
0.04332 0.00000 0.02265 0.00000
AFIX 43
H3 2 0.362474 0.250000 0.714273 10.50000 -1.20000
AFIX 0
C4 1 0.507337 0.250000 0.713825 10.50000 0.05249 0.05787 =
0.02786 0.00000 0.01971 0.00000
AFIX 43
H4 2 0.522363 0.250000 0.776064 10.50000 -1.20000
AFIX 0
C5 1 0.583982 0.250000 0.658662 10.50000 0.03988 0.04404 =
0.03371 0.00000 0.01107 0.00000
C6 1 0.562058 0.250000 0.566995 10.50000 0.04208 0.03591 =
0.02828 0.00000 0.01489 0.00000
N7 3 0.679792 0.250000 0.695729 10.50000 0.04388 0.06115 =
0.02346 0.00000 0.01101 0.00000
C8 1 0.755925 0.250000 0.645276 10.50000 0.03868 0.05331 =
0.03110 0.00000 0.01082 0.00000
C9 1 0.736198 0.250000 0.553127 10.50000 0.03973 0.04185 =
0.02822 0.00000 0.01309 0.00000
C10 1 0.638288 0.250000 0.512784 10.50000 0.03371 0.03256 =
0.03266 0.00000 0.01055 0.00000
C11 1 0.854157 0.250000 0.685645 10.50000 0.04939 0.08375 =
0.02601 0.00000 0.00738 0.00000
AFIX 43
H11 2 0.867733 0.250000 0.748004 10.50000 -1.20000
AFIX 0
C12 1 0.927997 0.250000 0.635170 10.50000 0.03639 0.09390 =
0.03716 0.00000 0.00763 0.00000
AFIX 43
H12 2 0.993362 0.250000 0.663053 10.50000 -1.20000
AFIX 0
C13 1 0.911587 0.250000 0.541611 10.50000 0.04368 0.06833 =
0.03798 0.00000 0.01492 0.00000
C14 1 0.814676 0.250000 0.499427 10.50000 0.03892 0.04274 =
0.03411 0.00000 0.01491 0.00000
C15 1 0.796037 0.250000 0.407605 10.50000 0.04244 0.04171 =
0.03313 0.00000 0.01443 0.00000
C16 1 0.695184 0.250000 0.365790 10.50000 0.04114 0.03897 =
0.03131 0.00000 0.01291 0.00000
C17 1 0.617509 0.250000 0.419566 10.50000 0.04312 0.03508 =
0.02788 0.00000 0.01270 0.00000
C18 1 0.518606 0.250000 0.380634 10.50000 0.03743 0.04091 =
0.03551 0.00000 0.00818 0.00000
C19 1 0.439269 0.250000 0.436798 10.50000 0.04161 0.03544 =
0.03489 0.00000 0.01026 0.00000
C20 1 0.988201 0.250000 0.491035 10.50000 0.03379 0.09927 =
0.04793 0.00000 0.01662 0.00000
AFIX 43
H20 2 1.053678 0.250000 0.518647 10.50000 -1.20000
AFIX 0
C21 1 0.969816 0.250000 0.400272 10.50000 0.04142 0.09935 =
0.03880 0.00000 0.02073 0.00000
AFIX 43
H21 2 1.023041 0.250000 0.365965 10.50000 -1.20000
AFIX 0
C22 1 0.875751 0.250000 0.358829 10.50000 0.04365 0.06133 =
0.03588 0.00000 0.01843 0.00000
AFIX 43
H22 2 0.864780 0.250000 0.296325 10.50000 -1.20000
AFIX 0
C23 1 0.341653 0.250000 0.402658 10.50000 0.04040 0.04472 =
0.04158 0.00000 0.00850 0.00000
AFIX 43
H23 2 0.324903 0.250000 0.340600 10.50000 -1.20000
AFIX 0
C24 1 0.267395 0.250000 0.457204 10.50000 0.03679 0.04769 =
0.04867 0.00000 0.00954 0.00000
AFIX 43
H24 2 0.201022 0.250000 0.431921 10.50000 -1.20000
AFIX 0
C25 1 0.289145 0.250000 0.546835 10.50000 0.03833 0.03988 =
0.05330 0.00000 0.02075 0.00000
AFIX 43
H25 2 0.238107 0.250000 0.583596 10.50000 -1.20000
AFIX 0
C26 1 0.672383 0.250000 0.275491 10.50000 0.04804 0.06689 =
0.03146 0.00000 0.01595 0.00000
AFIX 43
H26 2 0.723271 0.250000 0.238570 10.50000 -1.20000
AFIX 0
C27 1 0.576950 0.250000 0.238862 10.50000 0.04573 0.09755 =
0.02960 0.00000 0.00985 0.00000
C28 1 0.500936 0.250000 0.289731 10.50000 0.04213 0.09568 =
0.03284 0.00000 0.00580 0.00000
AFIX 43
H28 2 0.435477 0.250000 0.262075 10.50000 -1.20000
AFIX 0
C29 1 0.702107 0.250000 0.791505 10.50000 0.04271 0.08446 =
0.02752 0.00000 0.01091 0.00000
C30 1 0.713560 0.423321 0.835412 11.00000 0.09244 0.10916 =
0.03469 -0.01591 0.01551 -0.03268
AFIX 43
H30 2 0.704983 0.544194 0.804314 11.00000 -1.20000
AFIX 0
C31 1 0.737675 0.422832 0.925256 11.00000 0.11474 0.15390 =
0.03463 -0.02165 0.01575 -0.04957
AFIX 43
H31 2 0.745912 0.543501 0.956554 11.00000 -1.20000
AFIX 0
C32 1 0.749615 0.250000 0.968876 10.50000 0.06259 0.18996 =
0.02857 0.00000 0.01184 0.00000
AFIX 43
H32 2 0.766596 0.250002 1.030907 10.50000 -1.20000
AFIX 0
PART -1
S33 6 0.549165 0.186551 0.122373 10.50000 0.06154 0.11500 =
0.02471 -0.00712 0.00698 -0.01075
O34 7 0.444736 0.151206 0.106839 10.50000 0.08337 0.26035 =
0.03582 -0.02005 0.01058 -0.04231
C35 1 0.569351 0.437824 0.089222 10.50000 0.11380 0.10543 =
0.03424 0.02932 0.02888 0.02052
AFIX 33
H35A 2 0.558963 0.447254 0.024854 10.50000 -1.50000
H35B 2 0.636527 0.476873 0.110261 10.50000 -1.50000
H35C 2 0.523476 0.525177 0.114631 10.50000 -1.50000
AFIX 0
PART 0
N36 3 0.134681 0.250000 1.243817 10.50000 0.06919 0.09957 =
0.05088 0.00000 0.02383 0.00000
C37 1 0.083377 0.250000 1.180555 10.50000 0.05859 0.09290 =
0.04914 0.00000 0.03045 0.00000
C38 1 0.017268 0.250000 1.098361 10.50000 0.07751 0.14096 =
0.04844 0.00000 0.02062 0.00000
AFIX 33
H38A 2 -0.050596 0.250000 1.111761 10.50000 -1.20000
H38B 2 0.029061 0.132327 1.064137 10.50000 -1.20000
H38C 2 0.029061 0.367673 1.064137 10.50000 -1.20000
AFIX 0
P 5 0.161122 0.250000 0.831546 10.50000 0.05392 0.08979 =
0.02261 0.00000 0.01309 0.00000
F1 4 0.165061 0.478498 0.833790 11.00000 0.21236 0.09527 =
0.11973 0.02534 0.09153 0.01152
F2 4 0.048111 0.250000 0.818163 10.50000 0.04938 0.32157 =
0.04212 0.00000 0.00825 0.00000
F3 4 0.275952 0.250000 0.845492 10.50000 0.06279 0.25283 =
0.05434 0.00000 0.01115 0.00000
F4 4 0.167192 0.250000 0.729017 10.50000 0.06979 0.22949 =
0.02289 0.00000 0.01943 0.00000
F5 4 0.156515 0.250000 0.934150 10.50000 0.09514 0.13060 =
0.02517 0.00000 0.01833 0.00000

HKLF 4

REM acb24 in P2(1)/m
REM R1 = 0.0755 for 2070 Fo > 4sig(Fo) and 0.0909 for all 2705 data
REM 283 parameters refined using 0 restraints

END

;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
C1 C 0.4626(3) 0.2500 0.5291(3) 0.0345(8) Uani 1 2 d S . .
C2 C 0.3872(3) 0.2500 0.5842(3) 0.0387(9) Uani 1 2 d S . .
C3 C 0.4130(3) 0.2500 0.6770(3) 0.0429(10) Uani 1 2 d S . .
H3 H 0.3625 0.2500 0.7143 0.051 Uiso 1 2 calc SR . .
C4 C 0.5073(3) 0.2500 0.7138(3) 0.0449(10) Uani 1 2 d S . .
H4 H 0.5224 0.2500 0.7761 0.054 Uiso 1 2 calc SR . .
C5 C 0.5840(3) 0.2500 0.6587(2) 0.0387(9) Uani 1 2 d S . .
C6 C 0.5621(3) 0.2500 0.5670(2) 0.0346(9) Uani 1 2 d S . .
N7 N 0.6798(2) 0.2500 0.6957(2) 0.0423(8) Uani 1 2 d S . .
C8 C 0.7559(3) 0.2500 0.6453(3) 0.0405(9) Uani 1 2 d S . .
C9 C 0.7362(3) 0.2500 0.5531(2) 0.0359(9) Uani 1 2 d S . .
C10 C 0.6383(3) 0.2500 0.5128(2) 0.0325(8) Uani 1 2 d S . .
C11 C 0.8542(3) 0.2500 0.6856(3) 0.0528(12) Uani 1 2 d S . .
H11 H 0.8677 0.2500 0.7480 0.063 Uiso 1 2 calc SR . .
C12 C 0.9280(3) 0.2500 0.6352(3) 0.0556(12) Uani 1 2 d S . .
H12 H 0.9934 0.2500 0.6631 0.067 Uiso 1 2 calc SR . .
C13 C 0.9116(3) 0.2500 0.5416(3) 0.0492(11) Uani 1 2 d S . .
C14 C 0.8147(3) 0.2500 0.4994(3) 0.0377(9) Uani 1 2 d S . .
C15 C 0.7960(3) 0.2500 0.4076(2) 0.0383(9) Uani 1 2 d S . .
C16 C 0.6952(3) 0.2500 0.3658(2) 0.0365(9) Uani 1 2 d S . .
C17 C 0.6175(3) 0.2500 0.4196(2) 0.0347(8) Uani 1 2 d S . .
C18 C 0.5186(3) 0.2500 0.3806(2) 0.0376(9) Uani 1 2 d S . .
C19 C 0.4393(3) 0.2500 0.4368(2) 0.0369(9) Uani 1 2 d S . .
C20 C 0.9882(3) 0.2500 0.4910(3) 0.0594(13) Uani 1 2 d S . .
H20 H 1.0537 0.2500 0.5186 0.071 Uiso 1 2 calc SR . .
C21 C 0.9698(3) 0.2500 0.4003(3) 0.0586(13) Uani 1 2 d S . .
H21 H 1.0230 0.2500 0.3660 0.070 Uiso 1 2 calc SR . .
C22 C 0.8758(3) 0.2500 0.3588(3) 0.0459(10) Uani 1 2 d S . .
H22 H 0.8648 0.2500 0.2963 0.055 Uiso 1 2 calc SR . .
C23 C 0.3417(3) 0.2500 0.4027(3) 0.0419(10) Uani 1 2 d S . .
H23 H 0.3249 0.2500 0.3406 0.050 Uiso 1 2 calc SR . .
C24 C 0.2674(3) 0.2500 0.4572(3) 0.0440(10) Uani 1 2 d S . .
H24 H 0.2010 0.2500 0.4319 0.053 Uiso 1 2 calc SR . .
C25 C 0.2891(3) 0.2500 0.5468(3) 0.0426(10) Uani 1 2 d S . .
H25 H 0.2381 0.2500 0.5836 0.051 Uiso 1 2 calc SR . .
C26 C 0.6724(3) 0.2500 0.2755(3) 0.0479(10) Uani 1 2 d S . .
H26 H 0.7233 0.2500 0.2386 0.057 Uiso 1 2 calc SR . .
C27 C 0.5769(3) 0.2500 0.2389(3) 0.0572(13) Uani 1 2 d S . .
C28 C 0.5009(3) 0.2500 0.2897(3) 0.0568(13) Uani 1 2 d S . .
H28 H 0.4355 0.2500 0.2621 0.068 Uiso 1 2 calc SR . .
C29 C 0.7021(3) 0.2500 0.7915(3) 0.0510(11) Uani 1 2 d S . .
C30 C 0.7136(3) 0.4233(7) 0.8354(2) 0.0781(12) Uani 1 1 d . . .
H30 H 0.7050 0.5442 0.8043 0.094 Uiso 1 1 calc R . .
C31 C 0.7377(4) 0.4228(9) 0.9253(2) 0.1005(17) Uani 1 1 d . . .
H31 H 0.7459 0.5435 0.9566 0.121 Uiso 1 1 calc R . .
C32 C 0.7496(4) 0.2500 0.9689(3) 0.093(2) Uani 1 2 d S . .
H32 H 0.7666 0.2500 1.0309 0.112 Uiso 1 2 calc SR . .
S33 S 0.54917(13) 0.1866(3) 0.12237(10) 0.0669(9) Uani 0.50 1 d P A -1
O34 O 0.4447(4) 0.1512(12) 0.1068(3) 0.126(4) Uani 0.50 1 d P A -1
C35 C 0.5694(7) 0.4378(14) 0.0892(5) 0.083(3) Uani 0.50 1 d P A -1
H35A H 0.5590 0.4473 0.0249 0.124 Uiso 0.50 1 calc PR A -1
H35B H 0.6365 0.4769 0.1103 0.124 Uiso 0.50 1 calc PR A -1
H35C H 0.5235 0.5252 0.1146 0.124 Uiso 0.50 1 calc PR A -1
N36 N 0.1347(4) 0.2500 1.2438(3) 0.0719(13) Uani 1 2 d S . .
C37 C 0.0834(4) 0.2500 1.1806(3) 0.0650(14) Uani 1 2 d S . .
C38 C 0.0173(5) 0.2500 1.0984(4) 0.088(2) Uani 1 2 d S . .
H38A H -0.0506 0.2500 1.1118 0.106 Uiso 1 2 calc SR . .
H38B H 0.0291 0.1323 1.0641 0.106 Uiso 0.50 1 calc PR . .
H38C H 0.0291 0.3677 1.0641 0.106 Uiso 0.50 1 calc PR . .
P P 0.16112(9) 0.2500 0.83155(7) 0.0548(5) Uani 1 2 d S . .
F1 F 0.1651(3) 0.4785(5) 0.8338(2) 0.1368(14) Uani 1 1 d . . .
F2 F 0.0481(2) 0.2500 0.8182(2) 0.137(2) Uani 1 2 d S . .
F3 F 0.2760(3) 0.2500 0.8455(2) 0.1230(18) Uani 1 2 d S . .
F4 F 0.1672(2) 0.2500 0.72902(17) 0.1063(15) Uani 1 2 d S . .
F5 F 0.1565(2) 0.2500 0.93415(16) 0.0827(11) Uani 1 2 d S . .
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 0.0930 0.0842 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1137 0.1104 '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'
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
C2 C1 C6 119.7(4) . .
C2 C1 C19 120.0(4) . .
C6 C1 C19 120.3(3) . .
C1 C2 C3 118.7(4) . .
C1 C2 C25 119.8(4) . .
C3 C2 C25 121.5(4) . .
C2 C3 H3 119.0 . .
C2 C3 C4 122.1(4) . .
H3 C3 C4 119.0 . .
C3 C4 H4 120.2 . .
C3 C4 C5 119.6(4) . .
H4 C4 C5 120.2 . .
C4 C5 C6 120.3(4) . .
C4 C5 N7 119.8(4) . .
C6 C5 N7 119.8(3) . .
C1 C6 C5 119.5(3) . .
C1 C6 C10 120.5(3) . .
C5 C6 C10 120.0(4) . .
C5 N7 C8 121.9(3) . .
C5 N7 C29 119.5(3) . .
C8 N7 C29 118.6(3) . .
N7 C8 C9 119.6(4) . .
N7 C8 C11 120.5(4) . .
C9 C8 C11 119.9(4) . .
C8 C9 C10 120.0(3) . .
C8 C9 C14 120.3(4) . .
C10 C9 C14 119.6(4) . .
C6 C10 C9 118.7(3) . .
C6 C10 C17 120.8(3) . .
C9 C10 C17 120.5(3) . .
C8 C11 H11 120.1 . .
C8 C11 C12 119.7(4) . .
H11 C11 C12 120.1 . .
C11 C12 H12 118.8 . .
C11 C12 C13 122.3(4) . .
H12 C12 C13 118.8 . .
C12 C13 C14 119.3(4) . .
C12 C13 C20 121.5(4) . .
C14 C13 C20 119.2(4) . .
C9 C14 C13 118.3(4) . .
C9 C14 C15 120.9(4) . .
C13 C14 C15 120.8(4) . .
C14 C15 C16 119.6(3) . .
C14 C15 C22 118.2(4) . .
C16 C15 C22 122.2(4) . .
C15 C16 C17 119.2(3) . .
C15 C16 C26 122.1(3) . .
C17 C16 C26 118.7(4) . .
C10 C17 C16 120.2(4) . .
C10 C17 C18 119.4(3) . .
C16 C17 C18 120.4(3) . .
C17 C18 C19 119.9(3) . .
C17 C18 C28 117.9(4) . .
C19 C18 C28 122.2(4) . .
C1 C19 C18 119.2(3) . .
C1 C19 C23 118.4(3) . .
C18 C19 C23 122.4(4) . .
C13 C20 H20 120.0 . .
C13 C20 C21 120.1(4) . .
H20 C20 C21 120.0 . .
C20 C21 H21 119.5 . .
C20 C21 C22 121.0(4) . .
H21 C21 C22 119.5 . .
C15 C22 C21 120.7(4) . .
C15 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C19 C23 H23 119.2 . .
C19 C23 C24 121.5(4) . .
H23 C23 C24 119.2 . .
C23 C24 H24 119.7 . .
C23 C24 C25 120.6(4) . .
H24 C24 C25 119.7 . .
C2 C25 C24 119.7(4) . .
C2 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C16 C26 H26 119.8 . .
C16 C26 C27 120.4(4) . .
H26 C26 C27 119.8 . .
C26 C27 C28 121.8(4) . .
C26 C27 S33 118.7(3) . .
C28 C27 S33 117.7(3) . .
C18 C28 C27 120.8(4) . .
C18 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
N7 C29 C30 119.7(2) . .
N7 C29 C30 119.7(2) . 4_565
C30 C29 C30 120.7(5) . 4_565
C29 C30 H30 120.2 . .
C29 C30 C31 119.5(5) . .
H30 C30 C31 120.2 . .
C30 C31 H31 120.1 . .
C30 C31 C32 119.8(5) . .
H31 C31 C32 120.1 . .
C31 C32 C31 120.8(5) . 4_565
C31 C32 H32 119.6 . .
C31 C32 H32 119.6 4_565 .
C27 S33 O34 106.8(3) . .
C27 S33 C35 91.6(3) . .
O34 S33 C35 107.0(5) . .
S33 C35 H35A 109.5 . .
S33 C35 H35B 109.5 . .
S33 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N36 C37 C38 179.7(5) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
F1 P F1 175.5(3) . 4_565
F1 P F2 92.00(15) . .
F1 P F2 92.00(15) 4_565 .
F1 P F3 88.00(15) . .
F1 P F3 87.99(15) 4_565 .
F1 P F4 90.93(11) . .
F1 P F4 90.93(11) 4_565 .
F1 P F5 89.05(12) . .
F1 P F5 89.05(12) 4_565 .
F2 P F3 179.81(18) . .
F2 P F4 92.17(17) . .
F2 P F5 88.55(18) . .
F3 P F4 88.02(18) . .
F3 P F5 91.26(18) . .
F4 P F5 179.28(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.413(5) .
C1 C6 1.423(5) .
C1 C19 1.410(5) .
C2 C3 1.421(6) .
C2 C25 1.404(6) .
C3 H3 0.950 .
C3 C4 1.355(6) .
C4 H4 0.950 .
C4 C5 1.426(5) .
C5 C6 1.399(5) .
C5 N7 1.374(5) .
C6 C10 1.412(5) .
N7 C8 1.373(5) .
N7 C29 1.461(5) .
C8 C9 1.403(5) .
C8 C11 1.420(6) .
C9 C10 1.416(5) .
C9 C14 1.432(5) .
C10 C17 1.421(5) .
C11 H11 0.950 .
C11 C12 1.347(6) .
C12 H12 0.950 .
C12 C13 1.422(6) .
C13 C14 1.413(6) .
C13 C20 1.379(6) .
C14 C15 1.397(5) .
C15 C16 1.460(6) .
C15 C22 1.398(5) .
C16 C17 1.424(5) .
C16 C26 1.380(5) .
C17 C18 1.421(5) .
C18 C19 1.467(5) .
C18 C28 1.383(6) .
C19 C23 1.384(5) .
C20 H20 0.950 .
C20 C21 1.381(6) .
C21 H21 0.950 .
C21 C22 1.374(6) .
C22 H22 0.950 .
C23 H23 0.950 .
C23 C24 1.393(6) .
C24 H24 0.950 .
C24 C25 1.368(6) .
C25 H25 0.950 .
C26 H26 0.950 .
C26 C27 1.367(6) .
C27 C28 1.375(6) .
C27 S33 1.829(4) .
C28 H28 0.950 .
C29 C30 1.356(5) .
C29 C30 1.356(5) 4_565
C30 H30 0.950 .
C30 C31 1.375(5) .
C31 H31 0.950 .
C31 C32 1.352(6) .
C32 C31 1.352(6) 4_565
C32 H32 0.950 .
S33 O34 1.450(6) .
S33 C35 1.813(10) .
C35 H35A 0.980 .
C35 H35B 0.980 .
C35 H35C 0.980 .
N36 C37 1.129(7) .
C37 C38 1.463(8) .
C38 H38A 0.980 .
C38 H38B 0.980 .
C38 H38C 0.980 .
P F1 1.555(3) .
P F1 1.555(3) 4_565
P F2 1.546(3) .
P F3 1.571(4) .
P F4 1.580(3) .
P F5 1.578(3) .
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
C6 C1 C2 C3 0.0 . .
C6 C1 C2 C25 180.0 . .
C19 C1 C2 C3 180.0 . .
C19 C1 C2 C25 0.0 . .
C1 C2 C3 C4 0.0 . .
C25 C2 C3 C4 180.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 N7 180.0 . .
C4 C5 C6 C1 0.0 . .
C4 C5 C6 C10 180.0 . .
N7 C5 C6 C1 180.0 . .
N7 C5 C6 C10 0.0 . .
C2 C1 C6 C5 0.0 . .
C2 C1 C6 C10 180.0 . .
C19 C1 C6 C5 180.0 . .
C19 C1 C6 C10 0.0 . .
C4 C5 N7 C8 180.0 . .
C4 C5 N7 C29 0.0 . .
C6 C5 N7 C8 0.0 . .
C6 C5 N7 C29 180.0 . .
C5 N7 C8 C9 0.0 . .
C5 N7 C8 C11 180.0 . .
C29 N7 C8 C9 180.0 . .
C29 N7 C8 C11 0.0 . .
N7 C8 C9 C10 0.0 . .
N7 C8 C9 C14 180.0 . .
C11 C8 C9 C10 180.0 . .
C11 C8 C9 C14 0.0 . .
C1 C6 C10 C9 180.0 . .
C1 C6 C10 C17 0.0 . .
C5 C6 C10 C9 0.0 . .
C5 C6 C10 C17 180.0 . .
C8 C9 C10 C6 0.0 . .
C8 C9 C10 C17 180.0 . .
C14 C9 C10 C6 180.0 . .
C14 C9 C10 C17 0.0 . .
N7 C8 C11 C12 180.0 . .
C9 C8 C11 C12 0.0 . .
C8 C11 C12 C13 0.0 . .
C11 C12 C13 C14 0.0 . .
C11 C12 C13 C20 180.0 . .
C12 C13 C14 C9 0.0 . .
C12 C13 C14 C15 180.0 . .
C20 C13 C14 C9 180.0 . .
C20 C13 C14 C15 0.0 . .
C8 C9 C14 C13 0.0 . .
C8 C9 C14 C15 180.0 . .
C10 C9 C14 C13 180.0 . .
C10 C9 C14 C15 0.0 . .
C9 C14 C15 C16 0.0 . .
C9 C14 C15 C22 180.0 . .
C13 C14 C15 C16 180.0 . .
C13 C14 C15 C22 0.0 . .
C14 C15 C16 C17 0.0 . .
C14 C15 C16 C26 180.0 . .
C22 C15 C16 C17 180.0 . .
C22 C15 C16 C26 0.0 . .
C6 C10 C17 C16 180.0 . .
C6 C10 C17 C18 0.0 . .
C9 C10 C17 C16 0.0 . .
C9 C10 C17 C18 180.0 . .
C15 C16 C17 C10 0.0 . .
C15 C16 C17 C18 180.0 . .
C26 C16 C17 C10 180.0 . .
C26 C16 C17 C18 0.0 . .
C10 C17 C18 C19 0.0 . .
C10 C17 C18 C28 180.0 . .
C16 C17 C18 C19 180.0 . .
C16 C17 C18 C28 0.0 . .
C2 C1 C19 C18 180.0 . .
C2 C1 C19 C23 0.0 . .
C6 C1 C19 C18 0.0 . .
C6 C1 C19 C23 180.0 . .
C17 C18 C19 C1 0.0 . .
C17 C18 C19 C23 180.0 . .
C28 C18 C19 C1 180.0 . .
C28 C18 C19 C23 0.0 . .
C12 C13 C20 C21 180.0 . .
C14 C13 C20 C21 0.0 . .
C13 C20 C21 C22 0.0 . .
C20 C21 C22 C15 0.0 . .
C14 C15 C22 C21 0.0 . .
C16 C15 C22 C21 180.0 . .
C1 C19 C23 C24 0.0 . .
C18 C19 C23 C24 180.0 . .
C19 C23 C24 C25 0.0 . .
C23 C24 C25 C2 0.0 . .
C1 C2 C25 C24 0.0 . .
C3 C2 C25 C24 180.0 . .
C15 C16 C26 C27 180.0 . .
C17 C16 C26 C27 0.0 . .
C16 C26 C27 C28 0.0 . .
C16 C26 C27 S33 -164.40(10) . .
C26 C27 C28 C18 0.0 . .
S33 C27 C28 C18 164.56(10) . .
C17 C18 C28 C27 0.0 . .
C19 C18 C28 C27 180.0 . .
C5 N7 C29 C30 -90.8(4) . .
C5 N7 C29 C30 90.8(4) . 4_565
C8 N7 C29 C30 89.2(4) . .
C8 N7 C29 C30 -89.2(4) . 4_565
N7 C29 C30 C31 -177.9(4) . .
C30 C29 C30 C31 0.4(8) 4_565 .
C29 C30 C31 C32 -0.1(7) . .
C30 C31 C32 C31 -0.3(10) . 4_565
C26 C27 S33 O34 166.3(4) . .
C26 C27 S33 C35 -85.4(3) . .
C28 C27 S33 O34 1.3(4) . .
C28 C27 S33 C35 109.6(3) . .
