#------------------------------------------------------------------------------
#$Date: 2015-08-31 11:58:13 +0300 (Mon, 31 Aug 2015) $
#$Revision: 153826 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117705.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_7117705
loop_
_publ_author_name
'Saioa Cobo'
'Frederic Lafolet'
'Eric Saint-Aman'
'Christian Philouze'
'Christophe Bucher'
'Serena Silvi'
'Alberto Credi'
'Guy Royal'
_publ_section_title
;
 Reactivity of a pyridinium-substituted dimethyldihydropyrene switch under
 aerobic conditions: self-sensitized photo-oxygenation and thermal release
 of singlet oxygen
;
_journal_name_full               Chem.Commun.
_journal_page_first              13886
_journal_paper_doi               10.1039/C5cc04763C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'2(F6 P), C38 H44 N2 O0.93, 2(C4 H10 O), 2(C2 H3 N)'
_chemical_formula_sum            'C50 H70 F12 N4 O2.93 P2'
_chemical_formula_weight         1063.90
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-05
_audit_creation_method
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_audit_update_record
;
2015-01-05 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.137(3)
_cell_length_b                   14.675(3)
_cell_length_c                   13.735(3)
_cell_measurement_temperature    200
_cell_volume                     2774.6(12)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42954
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.78
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.855979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0749 before and 0.0379 after correction.
The Ratio of minimum to maximum transmission is 0.8560.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1119
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0762
_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)+(0.1100P)²+2.6386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                4100
_reflns_number_total             6362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04763c2.cif
_cod_data_source_block           nany
_cod_original_cell_volume        2774.5(9)
_cod_database_code               7117705
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -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
P31 P 0.45673(6) 0.52980(6) 0.72173(8) 0.0503(3) Uani 1 1 d . . .
N17 N 0.58864(16) 0.32607(16) 0.62349(18) 0.0381(5) Uani 1 1 d . . .
C14 C 0.75403(18) 0.38715(17) 0.7926(2) 0.0312(6) Uani 1 1 d . . .
C1 C 0.94619(19) 0.69049(17) 0.9244(2) 0.0351(6) Uani 1 1 d . . .
H1A H 0.9623 0.7454 0.9615 0.042 Uiso 0.232(5) 1 calc PR A 1
H1B H 0.9694 0.7492 0.9454 0.042 Uiso 0.768(5) 1 calc PR A 2
C2 C 1.01142(18) 0.61938(17) 0.9470(2) 0.0324(6) Uani 1 1 d . . .
C15 C 0.69511(19) 0.32026(18) 0.8059(2) 0.0363(6) Uani 1 1 d . . .
H15 H 0.7113 0.2950 0.8733 0.044 Uiso 1 1 calc R . .
C11 C 0.84414(18) 0.41982(17) 0.8812(2) 0.0316(6) Uani 1 1 d . . .
C5 C 0.81401(19) 0.58577(18) 0.8543(2) 0.0355(6) Uani 1 1 d . . .
H5A H 0.7518 0.5784 0.8510 0.043 Uiso 0.232(5) 1 calc PR A 1
H5B H 0.7479 0.5736 0.8293 0.043 Uiso 0.768(5) 1 calc PR A 2
C19 C 0.7248(2) 0.4224(2) 0.6904(2) 0.0403(7) Uani 1 1 d . . .
H19 H 0.7612 0.4684 0.6779 0.048 Uiso 1 1 calc R . .
C4 C 0.87772(18) 0.51402(17) 0.87416(19) 0.0314(6) Uani 1 1 d . A .
C12 C 0.89153(18) 0.36519(18) 0.9666(2) 0.0355(6) Uani 1 1 d . . .
H12 H 0.8594 0.3124 0.9711 0.043 Uiso 1 1 calc R . .
C16 C 0.6136(2) 0.2912(2) 0.7211(2) 0.0409(7) Uani 1 1 d . . .
H16 H 0.5749 0.2464 0.7315 0.049 Uiso 1 1 calc R . .
C3 C 0.9770(2) 0.53295(19) 0.8975(3) 0.0400(6) Uani 1 1 d . . .
C13 C 1.0425(2) 0.4651(2) 0.8812(2) 0.0401(6) Uani 1 1 d . A .
H13A H 1.0844 0.4391 0.9489 0.060 Uiso 1 1 calc R . .
H13B H 1.0811 0.4946 0.8500 0.060 Uiso 1 1 calc R . .
H13C H 1.0044 0.4178 0.8343 0.060 Uiso 1 1 calc R . .
C18 C 0.6431(2) 0.3905(2) 0.6074(2) 0.0448(7) Uani 1 1 d . . .
H18 H 0.6255 0.4141 0.5390 0.054 Uiso 1 1 calc R . .
C6B C 0.850(2) 0.674(2) 0.839(2) 0.0400(13) Uani 0.232(5) 1 d PU A 1
C20 C 0.4998(2) 0.2936(3) 0.5329(3) 0.0561(9) Uani 1 1 d . . .
H20A H 0.4904 0.2300 0.5423 0.084 Uiso 1 1 calc R . .
H20B H 0.5067 0.3021 0.4671 0.084 Uiso 1 1 calc R . .
H20C H 0.4447 0.3275 0.5305 0.084 Uiso 1 1 calc R . .
F33 F 0.4917(2) 0.58710(17) 0.8294(2) 0.0976(10) Uani 1 1 d . . .
F32 F 0.4277(3) 0.62077(17) 0.6563(2) 0.1087(11) Uani 1 1 d . . .
O28A O 0.9102(6) 0.3623(6) 0.4266(6) 0.0674(19) Uani 0.621(11) 1 d PDU B 2
F34 F 0.4816(3) 0.43846(19) 0.7872(3) 0.1238(12) Uani 1 1 d . . .
C7 C 0.7747(2) 0.7556(2) 0.8340(4) 0.0766(13) Uani 1 1 d DU . .
F36 F 0.3543(2) 0.5268(3) 0.7232(3) 0.1273(13) Uani 1 1 d . . .
F35 F 0.4187(3) 0.47245(19) 0.6163(2) 0.1231(12) Uani 1 1 d . . .
F37 F 0.5611(3) 0.5294(3) 0.7304(5) 0.186(2) Uani 1 1 d . . .
C10A C 0.8209(8) 0.8454(6) 0.8310(14) 0.111(5) Uani 0.645(13) 1 d PU A 1
H10A H 0.8477 0.8429 0.7788 0.167 Uiso 0.645(13) 1 calc PR A 1
H10B H 0.8717 0.8581 0.9002 0.167 Uiso 0.645(13) 1 calc PR A 1
H10C H 0.7728 0.8927 0.8120 0.167 Uiso 0.645(13) 1 calc PR A 1
C25 C 0.6668(4) 0.4978(4) 0.0447(4) 0.0930(15) Uani 1 1 d . . .
H25A H 0.6023 0.5090 0.0391 0.140 Uiso 1 1 calc R . .
H25B H 0.6724 0.5207 -0.0179 0.140 Uiso 1 1 calc R . .
H25C H 0.7131 0.5281 0.1070 0.140 Uiso 1 1 calc R . .
C24 C 0.6857(4) 0.4009(5) 0.0538(4) 0.0803(14) Uani 1 1 d . . .
C8A C 0.7208(9) 0.7537(8) 0.9004(10) 0.114(4) Uani 0.645(13) 1 d PDU A 1
H8AA H 0.7621 0.7737 0.9714 0.171 Uiso 0.645(13) 1 calc PR A 1
H8AB H 0.6991 0.6927 0.9032 0.171 Uiso 0.645(13) 1 calc PR A 1
H8AC H 0.6656 0.7935 0.8703 0.171 Uiso 0.645(13) 1 calc PR A 1
O21 O 0.8655(6) 0.6537(6) 0.7396(7) 0.044(3) Uani 0.232(5) 1 d PU A 1
C9A C 0.6978(6) 0.7372(5) 0.7121(6) 0.079(3) Uani 0.645(13) 1 d PDU A 1
H9AA H 0.6661 0.6798 0.7082 0.119 Uiso 0.645(13) 1 calc PR A 1
H9AB H 0.7314 0.7358 0.6663 0.119 Uiso 0.645(13) 1 calc PR A 1
H9AC H 0.6503 0.7851 0.6895 0.119 Uiso 0.645(13) 1 calc PR A 1
C29A C 0.8802(7) 0.3681(5) 0.3185(5) 0.079(2) Uani 0.621(11) 1 d PDU B 2
H29C H 0.8941 0.4286 0.3003 0.095 Uiso 0.621(11) 1 calc PR B 2
H29D H 0.8104 0.3591 0.2838 0.095 Uiso 0.621(11) 1 calc PR B 2
C27A C 0.8684(7) 0.4263(7) 0.4746(9) 0.069(2) Uani 0.621(11) 1 d PDU B 2
H27C H 0.8762 0.4875 0.4527 0.083 Uiso 0.621(11) 1 calc PR B 2
H27D H 0.7994 0.4143 0.4492 0.083 Uiso 0.621(11) 1 calc PR B 2
C30A C 0.9285(12) 0.2994(9) 0.2773(10) 0.110(4) Uani 0.621(11) 1 d PU B 2
H30D H 0.9042 0.3049 0.2009 0.165 Uiso 0.621(11) 1 calc PR B 2
H30E H 0.9151 0.2393 0.2953 0.165 Uiso 0.621(11) 1 calc PR B 2
H30F H 0.9974 0.3096 0.3091 0.165 Uiso 0.621(11) 1 calc PR B 2
N23 N 0.7001(4) 0.3263(4) 0.0597(4) 0.1139(17) Uani 1 1 d . . .
O22 O 0.9364(6) 0.5765(6) 0.7642(6) 0.038(2) Uani 0.232(5) 1 d PU A 1
C26A C 0.9127(9) 0.4208(11) 0.5883(9) 0.141(6) Uani 0.621(11) 1 d PDU B 2
H26D H 0.8947 0.3645 0.6107 0.211 Uiso 0.621(11) 1 calc PR B 2
H26E H 0.8913 0.4710 0.6179 0.211 Uiso 0.621(11) 1 calc PR B 2
H26F H 0.9821 0.4232 0.6130 0.211 Uiso 0.621(11) 1 calc PR B 2
C9B C 0.6703(9) 0.7311(10) 0.794(3) 0.132(10) Uani 0.355(13) 1 d PU A 2
H9BA H 0.6593 0.6979 0.8477 0.198 Uiso 0.355(13) 1 calc PR A 2
H9BB H 0.6523 0.6940 0.7306 0.198 Uiso 0.355(13) 1 calc PR A 2
H9BC H 0.6318 0.7856 0.7761 0.198 Uiso 0.355(13) 1 calc PR A 2
C8B C 0.7868(14) 0.8011(12) 0.9460(13) 0.108(5) Uani 0.355(13) 1 d PDU A 2
H8BA H 0.8487 0.8310 0.9784 0.161 Uiso 0.355(13) 1 calc PR A 2
H8BB H 0.7830 0.7545 0.9932 0.161 Uiso 0.355(13) 1 calc PR A 2
H8BC H 0.7360 0.8448 0.9329 0.161 Uiso 0.355(13) 1 calc PR A 2
C10B C 0.8113(16) 0.8258(11) 0.7794(16) 0.087(5) Uani 0.355(13) 1 d PDU A 2
H10D H 0.8083 0.8014 0.7133 0.130 Uiso 0.355(13) 1 calc PR A 2
H10E H 0.8773 0.8412 0.8251 0.130 Uiso 0.355(13) 1 calc PR A 2
H10F H 0.7715 0.8794 0.7652 0.130 Uiso 0.355(13) 1 calc PR A 2
C26B C 0.876(2) 0.423(2) 0.5253(18) 0.134(10) Uani 0.379(11) 1 d PDU B 1
H26A H 0.8387 0.4744 0.5289 0.201 Uiso 0.379(11) 1 calc PR B 1
H26B H 0.9438 0.4338 0.5697 0.201 Uiso 0.379(11) 1 calc PR B 1
H26C H 0.8553 0.3695 0.5501 0.201 Uiso 0.379(11) 1 calc PR B 1
C27B C 0.8627(10) 0.4089(13) 0.4123(16) 0.083(4) Uani 0.379(11) 1 d PDU B 1
H27A H 0.8065 0.3708 0.3742 0.100 Uiso 0.379(11) 1 calc PR B 1
H27B H 0.8535 0.4669 0.3753 0.100 Uiso 0.379(11) 1 calc PR B 1
O28B O 0.9494(9) 0.3655(9) 0.4187(10) 0.068(3) Uani 0.379(11) 1 d PDU B 1
C29B C 0.9478(16) 0.3388(14) 0.3146(11) 0.096(5) Uani 0.379(11) 1 d PDU B 1
H29A H 0.8982 0.2929 0.2814 0.116 Uiso 0.379(11) 1 calc PR B 1
H29B H 0.9323 0.3913 0.2675 0.116 Uiso 0.379(11) 1 calc PR B 1
C30B C 1.0410(16) 0.3030(14) 0.3297(14) 0.133(8) Uani 0.379(11) 1 d PU B 1
H30A H 1.0369 0.2773 0.2637 0.200 Uiso 0.379(11) 1 calc PR B 1
H30B H 1.0603 0.2567 0.3839 0.200 Uiso 0.379(11) 1 calc PR B 1
H30C H 1.0882 0.3513 0.3516 0.200 Uiso 0.379(11) 1 calc PR B 1
C6A C 0.8454(5) 0.6762(5) 0.8703(5) 0.0400(13) Uani 0.768(5) 1 d PU A 2
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'
F F 0.0171 0.0103 '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'
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
F32 P31 F33 89.32(14) . .
F32 P31 F34 177.7(2) . .
F34 P31 F33 90.64(17) . .
F36 P31 F33 87.2(2) . .
F36 P31 F32 89.3(2) . .
F36 P31 F34 88.3(2) . .
F36 P31 F35 90.7(2) . .
F35 P31 F33 177.8(2) . .
F35 P31 F32 91.14(16) . .
F35 P31 F34 88.81(18) . .
F37 P31 F33 89.8(2) . .
F37 P31 F32 94.7(3) . .
F37 P31 F34 87.6(3) . .
F37 P31 F36 174.9(3) . .
F37 P31 F35 92.3(3) . .
C16 N17 C20 120.0(3) . .
C18 N17 C16 120.2(2) . .
C18 N17 C20 119.8(3) . .
C15 C14 C11 123.0(2) . .
C19 C14 C15 116.5(2) . .
C19 C14 C11 120.5(2) . .
H1A C1 H1B 17.8 . .
C2 C1 H1A 122.1 . .
C2 C1 H1B 119.2 . .
C2 C1 C6B 115.8(12) . .
C2 C1 C6A 121.5(4) . .
C6B C1 H1A 122.1 . .
C6B C1 H1B 121.6 . .
C6A C1 H1A 113.5 . .
C6A C1 H1B 119.2 . .
C6A C1 C6B 18.8(9) . .
C1 C2 C12 116.5(2) . 3_767
C1 C2 C3 118.5(2) . .
C3 C2 C12 124.3(2) . 3_767
C14 C15 H15 119.7 . .
C16 C15 C14 120.7(3) . .
C16 C15 H15 119.7 . .
C14 C11 C4 118.1(2) . .
C12 C11 C14 119.7(2) . .
C12 C11 C4 122.2(2) . .
H5A C5 H5B 17.7 . .
C4 C5 H5A 122.2 . .
C4 C5 H5B 118.9 . .
C4 C5 C6B 115.7(11) . .
C4 C5 C6A 122.1(4) . .
C6B C5 H5A 122.2 . .
C6B C5 H5B 122.0 . .
C6A C5 H5A 112.9 . .
C6A C5 H5B 118.9 . .
C6A C5 C6B 18.9(9) . .
C14 C19 H19 119.6 . .
C18 C19 C14 120.8(3) . .
C18 C19 H19 119.6 . .
C5 C4 C11 119.5(2) . .
C5 C4 C3 118.7(2) . .
C3 C4 C11 121.4(2) . .
C2 C12 H12 116.6 3_767 .
C11 C12 C2 126.8(2) . 3_767
C11 C12 H12 116.6 . .
N17 C16 C15 121.0(3) . .
N17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C2 C3 C13 122.0(2) . .
C2 C3 O22 94.1(3) . .
C4 C3 C2 114.9(2) . .
C4 C3 C13 122.8(2) . .
C4 C3 O22 87.6(3) . .
C13 C3 O22 92.9(3) . .
C3 C13 H13A 109.5 . .
C3 C13 H13B 109.5 . .
C3 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N17 C18 C19 120.8(3) . .
N17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C1 C6B C7 110.8(17) . .
C1 C6B O21 106.7(17) . .
C5 C6B C1 109.7(18) . .
C5 C6B C7 110.8(16) . .
C5 C6B O21 99.5(17) . .
O21 C6B C7 118.5(18) . .
N17 C20 H20A 109.5 . .
N17 C20 H20B 109.5 . .
N17 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C29A O28A C27A 116.7(8) . .
C10A C7 C6B 108.5(12) . .
C10A C7 C9A 105.2(7) . .
C10A C7 C8B 78.0(9) . .
C10A C7 C10B 27.7(8) . .
C10A C7 C6A 114.2(6) . .
C8A C7 C6B 121.8(10) . .
C8A C7 C10A 115.0(8) . .
C8A C7 C9A 107.2(6) . .
C8A C7 C9B 56.2(12) . .
C8A C7 C8B 44.2(7) . .
C8A C7 C10B 137.9(9) . .
C8A C7 C6A 106.4(5) . .
C9A C7 C6B 96.3(10) . .
C9A C7 C8B 143.4(7) . .
C9B C7 C6B 117.1(13) . .
C9B C7 C10A 129.6(8) . .
C9B C7 C9A 51.4(12) . .
C9B C7 C8B 97.9(13) . .
C9B C7 C10B 122.2(13) . .
C9B C7 C6A 115.6(6) . .
C8B C7 C6B 117.6(11) . .
C10B C7 C6B 97.1(12) . .
C10B C7 C9A 81.6(9) . .
C10B C7 C8B 105.7(10) . .
C10B C7 C6A 109.4(9) . .
C6A C7 C6B 16.6(9) . .
C6A C7 C9A 108.5(4) . .
C6A C7 C8B 102.6(6) . .
C7 C10A H10A 109.5 . .
C7 C10A H10B 109.5 . .
C7 C10A H10C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
N23 C24 C25 179.3(5) . .
C7 C8A H8AA 109.5 . .
C7 C8A H8AB 109.5 . .
C7 C8A H8AC 109.5 . .
O22 O21 C6B 108.2(13) . .
C7 C9A H9AA 109.5 . .
C7 C9A H9AB 109.5 . .
C7 C9A H9AC 109.5 . .
O28A C29A H29C 109.2 . .
O28A C29A H29D 109.2 . .
O28A C29A C30A 112.3(8) . .
H29C C29A H29D 107.9 . .
C30A C29A H29C 109.2 . .
C30A C29A H29D 109.2 . .
O28A C27A H27C 109.3 . .
O28A C27A H27D 109.3 . .
H27C C27A H27D 107.9 . .
C26A C27A O28A 111.8(9) . .
C26A C27A H27C 109.3 . .
C26A C27A H27D 109.3 . .
C29A C30A H30D 109.5 . .
C29A C30A H30E 109.5 . .
C29A C30A H30F 109.5 . .
H30D C30A H30E 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
O21 O22 C3 114.1(6) . .
C27A C26A H26D 109.5 . .
C27A C26A H26E 109.5 . .
C27A C26A H26F 109.5 . .
H26D C26A H26E 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C7 C9B H9BA 109.5 . .
C7 C9B H9BB 109.5 . .
C7 C9B H9BC 109.5 . .
H9BA C9B H9BB 109.5 . .
H9BA C9B H9BC 109.5 . .
H9BB C9B H9BC 109.5 . .
C7 C8B H8BA 109.5 . .
C7 C8B H8BB 109.5 . .
C7 C8B H8BC 109.5 . .
H8BA C8B H8BB 109.5 . .
H8BA C8B H8BC 109.5 . .
H8BB C8B H8BC 109.5 . .
C7 C10B H10D 109.5 . .
C7 C10B H10E 109.5 . .
C7 C10B H10F 109.5 . .
H10D C10B H10E 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C26B C27B H27A 110.6 . .
C26B C27B H27B 110.6 . .
H27A C27B H27B 108.7 . .
O28B C27B C26B 105.8(15) . .
O28B C27B H27A 110.6 . .
O28B C27B H27B 110.6 . .
C27B O28B C29B 114.6(14) . .
O28B C29B H29A 109.7 . .
O28B C29B H29B 109.7 . .
H29A C29B H29B 108.2 . .
C30B C29B O28B 109.8(13) . .
C30B C29B H29A 109.7 . .
C30B C29B H29B 109.7 . .
C1 C6A C7 121.4(5) . .
C5 C6A C1 116.6(5) . .
C5 C6A C7 122.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P31 F33 1.588(3) .
P31 F32 1.567(3) .
P31 F34 1.570(3) .
P31 F36 1.559(3) .
P31 F35 1.564(3) .
P31 F37 1.535(3) .
N17 C16 1.334(4) .
N17 C18 1.332(4) .
N17 C20 1.480(3) .
C14 C15 1.388(4) .
C14 C11 1.479(3) .
C14 C19 1.386(4) .
C1 H1A 0.9300 .
C1 H1B 0.9300 .
C1 C2 1.380(4) .
C1 C6B 1.46(3) .
C1 C6A 1.407(8) .
C2 C12 1.472(4) 3_767
C2 C3 1.431(4) .
C15 H15 0.9300 .
C15 C16 1.366(4) .
C11 C4 1.490(3) .
C11 C12 1.354(4) .
C5 H5A 0.9300 .
C5 H5B 0.9300 .
C5 C4 1.376(4) .
C5 C6B 1.46(3) .
C5 C6A 1.396(8) .
C19 H19 0.9300 .
C19 C18 1.369(4) .
C4 C3 1.427(4) .
C12 C2 1.472(4) 3_767
C12 H12 0.9300 .
C16 H16 0.9300 .
C3 C13 1.487(4) .
C3 O22 1.790(8) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C18 H18 0.9300 .
C6B C7 1.64(3) .
C6B O21 1.50(2) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
O28A C29A 1.362(10) .
O28A C27A 1.436(10) .
C7 C10A 1.500(10) .
C7 C8A 1.455(10) .
C7 C9A 1.615(8) .
C7 C9B 1.485(15) .
C7 C8B 1.616(15) .
C7 C10B 1.508(15) .
C7 C6A 1.519(8) .
C10A H10A 0.9600 .
C10A H10B 0.9600 .
C10A H10C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C25 C24 1.446(8) .
C24 N23 1.113(7) .
C8A H8AA 0.9600 .
C8A H8AB 0.9600 .
C8A H8AC 0.9600 .
O21 O22 1.500(12) .
C9A H9AA 0.9600 .
C9A H9AB 0.9600 .
C9A H9AC 0.9600 .
C29A H29C 0.9700 .
C29A H29D 0.9700 .
C29A C30A 1.489(15) .
C27A H27C 0.9700 .
C27A H27D 0.9700 .
C27A C26A 1.422(11) .
C30A H30D 0.9600 .
C30A H30E 0.9600 .
C30A H30F 0.9600 .
C26A H26D 0.9600 .
C26A H26E 0.9600 .
C26A H26F 0.9600 .
C9B H9BA 0.9600 .
C9B H9BB 0.9600 .
C9B H9BC 0.9600 .
C8B H8BA 0.9600 .
C8B H8BB 0.9600 .
C8B H8BC 0.9600 .
C10B H10D 0.9600 .
C10B H10E 0.9600 .
C10B H10F 0.9600 .
C26B H26A 0.9600 .
C26B H26B 0.9600 .
C26B H26C 0.9600 .
C26B C27B 1.492(16) .
C27B H27A 0.9700 .
C27B H27B 0.9700 .
C27B O28B 1.428(14) .
O28B C29B 1.472(16) .
C29B H29A 0.9700 .
C29B H29B 0.9700 .
C29B C30B 1.44(3) .
C30B H30A 0.9600 .
C30B H30B 0.9600 .
C30B H30C 0.9600 .
