#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:45:29 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178962 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/91/4119140.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_4119140
loop_
_publ_author_name
'Jonathan C. Barnes'
'Michal Juríček'
'Nathan L. Strutt'
'Marco Frasconi'
'Srinivasan Sampath'
'Marc A. Giesener'
'Psaras L. McGrier'
'Carson J. Bruns'
'Charlotte L. Stern'
'Amy A. Sarjeant'
'J. Fraser Stoddart'
_publ_contact_author_name
;
;
_publ_section_title
;
 ExBox: A Polycyclic Aromatic Hydrocarbon Scavenger
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.1021/ja307360n
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C48 H40 N4, 2(C2 H3 N), 2(C14 H10), 4(F6 P)'
_chemical_formula_sum            'C80 H66 F24 N6 P4'
_chemical_formula_weight         1691.27
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-04
_audit_creation_method
;
  Olex2 1.2
  (compiled May  4 2012 14:03:18, GUI svn.r4222)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.897(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.247(7)
_cell_length_b                   19.121(13)
_cell_length_c                   33.70(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.57
_cell_measurement_theta_min      4.57
_cell_volume                     7246(8)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16633
_diffrn_reflns_theta_full        64.72
_diffrn_reflns_theta_max         64.72
_diffrn_reflns_theta_min         4.56
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0511 before and 0.0350 after correction.
The Ratio of minimum to maximum transmission is 0.8234.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       needle
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         5949
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0533P)²+27.3942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                5494
_reflns_number_total             5949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307360n_si_005.cif
_cod_data_source_block           n1825
_cod_database_code               4119140
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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
N1 N 0.0826(2) 0.28576(13) 0.95504(7) 0.0241(5) Uani 1 1 d . . .
N2 N 0.4251(2) 0.29358(13) 0.64357(7) 0.0236(5) Uani 1 1 d . . .
C1 C 0.0999(3) 0.34836(16) 0.93712(9) 0.0262(6) Uani 1 1 d . . .
H1 H 0.0692 0.3897 0.9487 0.031 Uiso 1 1 calc R . .
C2 C 0.1611(3) 0.35249(15) 0.90252(9) 0.0249(6) Uani 1 1 d . . .
H2 H 0.1731 0.3966 0.8903 0.030 Uiso 1 1 calc R . .
C3 C 0.2066(2) 0.29138(15) 0.88497(8) 0.0227(6) Uani 1 1 d . . .
C4 C 0.1971(3) 0.22913(15) 0.90640(9) 0.0245(6) Uani 1 1 d . . .
H4 H 0.2348 0.1879 0.8971 0.029 Uiso 1 1 calc R . .
C5 C 0.1334(3) 0.22738(16) 0.94077(9) 0.0267(6) Uani 1 1 d . . .
H5 H 0.1250 0.1845 0.9547 0.032 Uiso 1 1 calc R . .
C6 C 0.2539(2) 0.29219(15) 0.84425(9) 0.0222(6) Uani 1 1 d . . .
C7 C 0.2997(3) 0.35283(15) 0.82704(9) 0.0240(6) Uani 1 1 d . . .
H7 H 0.3081 0.3941 0.8425 0.029 Uiso 1 1 calc R . .
C8 C 0.3325(3) 0.35337(15) 0.78795(9) 0.0237(6) Uani 1 1 d . . .
H8 H 0.3625 0.3953 0.7767 0.028 Uiso 1 1 calc R . .
C9 C 0.3226(2) 0.29335(14) 0.76436(8) 0.0213(6) Uani 1 1 d . . .
C10 C 0.2793(2) 0.23207(15) 0.78185(9) 0.0223(6) Uani 1 1 d . . .
H10 H 0.2738 0.1904 0.7666 0.027 Uiso 1 1 calc R . .
C11 C 0.2447(3) 0.23156(15) 0.82080(9) 0.0228(6) Uani 1 1 d . . .
H11 H 0.2143 0.1898 0.8320 0.027 Uiso 1 1 calc R . .
C12 C 0.3570(2) 0.29358(14) 0.72233(9) 0.0214(6) Uani 1 1 d . . .
C13 C 0.3493(2) 0.35411(15) 0.69900(9) 0.0231(6) Uani 1 1 d . . .
H13 H 0.3206 0.3963 0.7103 0.028 Uiso 1 1 calc R . .
C14 C 0.3829(3) 0.35304(15) 0.66009(9) 0.0248(6) Uani 1 1 d . . .
H14 H 0.3766 0.3944 0.6446 0.030 Uiso 1 1 calc R . .
C15 C 0.4336(3) 0.23435(15) 0.66501(9) 0.0249(6) Uani 1 1 d . . .
H15 H 0.4627 0.1929 0.6530 0.030 Uiso 1 1 calc R . .
C16 C 0.4007(3) 0.23330(15) 0.70396(9) 0.0239(6) Uani 1 1 d . . .
H16 H 0.4076 0.1911 0.7187 0.029 Uiso 1 1 calc R . .
C17 C 0.4562(3) 0.29366(16) 0.60051(9) 0.0268(6) Uani 1 1 d . . .
H17A H 0.5091 0.2536 0.5948 0.032 Uiso 1 1 calc R . .
H17B H 0.4990 0.3373 0.5940 0.032 Uiso 1 1 calc R . .
C18 C 0.3447(3) 0.28831(15) 0.57540(8) 0.0235(6) Uani 1 1 d . . .
C19 C 0.3000(3) 0.34770(15) 0.55623(8) 0.0257(6) Uani 1 1 d . . .
H19 H 0.3428 0.3905 0.5577 0.031 Uiso 1 1 calc R . .
C20 C 0.1933(3) 0.34436(15) 0.53504(8) 0.0255(6) Uani 1 1 d . . .
H20 H 0.1635 0.3849 0.5220 0.031 Uiso 1 1 calc R . .
C21 C 0.1297(3) 0.28219(15) 0.53276(8) 0.0238(6) Uani 1 1 d . . .
C22 C 0.1757(3) 0.22259(15) 0.55131(9) 0.0264(6) Uani 1 1 d . . .
H22 H 0.1335 0.1796 0.5495 0.032 Uiso 1 1 calc R . .
C23 C 0.2822(3) 0.22554(15) 0.57227(9) 0.0263(6) Uani 1 1 d . . .
H23 H 0.3130 0.1846 0.5846 0.032 Uiso 1 1 calc R . .
C24 C 0.0085(3) 0.28061(16) 0.51314(9) 0.0269(7) Uani 1 1 d . . .
H24A H -0.0002 0.3203 0.4944 0.032 Uiso 1 1 calc R . .
H24B H -0.0022 0.2365 0.4981 0.032 Uiso 1 1 calc R . .
N3 N 0.6102(3) 0.36832(16) 0.52500(9) 0.0440(8) Uani 1 1 d . . .
C40 C 0.6431(3) 0.42331(18) 0.51750(10) 0.0337(7) Uani 1 1 d . . .
C41 C 0.6851(4) 0.49220(19) 0.50730(13) 0.0510(10) Uani 1 1 d . . .
H41A H 0.6241 0.5269 0.5136 0.076 Uiso 1 1 calc R . .
H41B H 0.7018 0.4940 0.4789 0.076 Uiso 1 1 calc R . .
H41C H 0.7580 0.5025 0.5225 0.076 Uiso 1 1 calc R . .
C25 C 0.0387(3) 0.24660(15) 0.70988(10) 0.0271(7) Uani 1 1 d . . .
C26 C 0.0752(3) 0.24610(17) 0.67022(10) 0.0310(7) Uani 1 1 d . . .
H26 H 0.0905 0.2027 0.6575 0.037 Uiso 1 1 calc R . .
C27 C 0.0891(3) 0.30739(17) 0.64942(10) 0.0308(7) Uani 1 1 d . . .
H27 H 0.1147 0.3064 0.6227 0.037 Uiso 1 1 calc R . .
C28 C 0.0653(3) 0.37161(16) 0.66805(9) 0.0283(7) Uani 1 1 d . . .
H28 H 0.0727 0.4140 0.6536 0.034 Uiso 1 1 calc R . .
C29 C 0.0316(3) 0.37335(15) 0.70695(9) 0.0261(6) Uani 1 1 d . . .
H29 H 0.0173 0.4172 0.7192 0.031 Uiso 1 1 calc R . .
C30 C 0.0176(2) 0.31137(15) 0.72931(9) 0.0242(6) Uani 1 1 d . . .
C31 C 0.0184(3) 0.18268(16) 0.73110(10) 0.0323(7) Uani 1 1 d . . .
H31 H 0.0312 0.1393 0.7181 0.039 Uiso 1 1 calc R . .
C32 C 0.2224(6) 0.5463(4) 0.6991(4) 0.0637(8) Uani 0.763(18) 1 d P A 1
H32 H 0.2472 0.5466 0.6723 0.076 Uiso 0.763(18) 1 calc PR A 1
C33 C 0.3078(10) 0.5426(4) 0.7301(5) 0.0637(8) Uani 0.763(18) 1 d P A 1
H33 H 0.3903 0.5397 0.7247 0.076 Uiso 0.763(18) 1 calc PR A 1
C34 C 0.2668(11) 0.5433(4) 0.7693(6) 0.0637(8) Uani 0.763(18) 1 d P A 1
H34 H 0.3225 0.5406 0.7908 0.076 Uiso 0.763(18) 1 calc PR A 1
C35 C 0.1389(4) 0.5481(4) 0.7775(3) 0.0637(8) Uani 0.763(18) 1 d P . 1
C36 C 0.0562(5) 0.5514(3) 0.74658(12) 0.0637(8) Uani 0.763(18) 1 d PD . 1
C37 C 0.1020(5) 0.5495(4) 0.7077(2) 0.0637(8) Uani 0.763(18) 1 d PD A 1
C38 C 0.0154(6) 0.5527(3) 0.68066(14) 0.0343(15) Uani 0.50 1 d PD . .
H38 H 0.0372 0.5570 0.6536 0.041 Uiso 0.763(18) 1 calc PR A 1
H38A H 0.0456 0.5533 0.6545 0.041 Uiso 0.237(18) 1 calc PR A 2
C39 C -0.1044(5) 0.5503(3) 0.68904(15) 0.0298(14) Uani 0.50 1 d PD . .
H39 H -0.1608 0.5503 0.6678 0.036 Uiso 0.763(18) 1 calc PR A 1
H39A H -0.1538 0.5542 0.6660 0.036 Uiso 0.237(18) 1 calc PR A 2
C32A C 0.245(2) 0.5418(12) 0.7008(13) 0.0637(8) Uani 0.237(18) 1 d PD A 2
H32A H 0.2716 0.5410 0.6743 0.076 Uiso 0.237(18) 1 calc PR A 2
C33A C 0.313(3) 0.5342(12) 0.7325(16) 0.0637(8) Uani 0.237(18) 1 d PD A 2
H33A H 0.3954 0.5257 0.7287 0.076 Uiso 0.237(18) 1 calc PR A 2
C34A C 0.273(4) 0.5379(12) 0.770(2) 0.0637(8) Uani 0.237(18) 1 d PD A 2
H34A H 0.3323 0.5357 0.7904 0.076 Uiso 0.237(18) 1 calc PR A 2
C35A C 0.1576(13) 0.5446(12) 0.7822(8) 0.0637(8) Uani 0.237(18) 1 d PD . 2
C36A C 0.0798(17) 0.5485(9) 0.74536(19) 0.0637(8) Uani 0.237(18) 1 d PD . 2
C37A C 0.0882(9) 0.5542(12) 0.7153(7) 0.0637(8) Uani 0.237(18) 1 d PD A 2
P1 P 0.47779(8) 0.46371(4) 0.38289(3) 0.0327(2) Uani 1 1 d . . .
F1 F 0.36552(19) 0.41763(11) 0.37061(7) 0.0515(6) Uani 1 1 d . . .
F2 F 0.5902(2) 0.51053(11) 0.39502(7) 0.0539(6) Uani 1 1 d . . .
F3 F 0.4795(2) 0.42993(11) 0.42627(6) 0.0483(5) Uani 1 1 d . . .
F4 F 0.3910(2) 0.52451(11) 0.39751(6) 0.0547(6) Uani 1 1 d . . .
F5 F 0.4780(2) 0.49844(11) 0.33927(6) 0.0459(5) Uani 1 1 d . . .
F6 F 0.56383(19) 0.40340(10) 0.36768(7) 0.0469(5) Uani 1 1 d . . .
P2 P 0.95710(8) 0.44315(4) 0.42866(3) 0.0345(2) Uani 1 1 d . . .
F7 F 0.86913(18) 0.40021(10) 0.45696(6) 0.0448(5) Uani 1 1 d . . .
F8 F 1.0458(2) 0.48490(11) 0.40089(8) 0.0549(6) Uani 1 1 d . . .
F9 F 1.06835(19) 0.41304(12) 0.45328(8) 0.0573(6) Uani 1 1 d . . .
F10 F 0.9521(2) 0.50802(11) 0.45833(7) 0.0551(6) Uani 1 1 d . . .
F11 F 0.8476(2) 0.47263(13) 0.40431(7) 0.0569(6) Uani 1 1 d . . .
F12 F 0.9633(2) 0.37623(11) 0.40004(7) 0.0580(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C1 N1 C24 118.8(2) . 2_556
C5 N1 C1 120.5(3) . .
C5 N1 C24 120.0(3) . 2_556
C14 N2 C17 119.1(2) . .
C15 N2 C14 120.5(3) . .
C15 N2 C17 120.3(2) . .
N1 C1 H1 119.7 . .
N1 C1 C2 120.6(3) . .
C2 C1 H1 119.7 . .
C1 C2 H2 119.9 . .
C1 C2 C3 120.1(3) . .
C3 C2 H2 119.9 . .
C2 C3 C6 121.2(3) . .
C4 C3 C2 117.3(3) . .
C4 C3 C6 121.3(3) . .
C3 C4 H4 119.9 . .
C5 C4 C3 120.2(3) . .
C5 C4 H4 119.9 . .
N1 C5 C4 120.8(3) . .
N1 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C7 C6 C3 122.2(3) . .
C7 C6 C11 118.3(3) . .
C11 C6 C3 119.3(3) . .
C6 C7 H7 119.7 . .
C8 C7 C6 120.7(3) . .
C8 C7 H7 119.7 . .
C7 C8 H8 119.4 . .
C7 C8 C9 121.2(3) . .
C9 C8 H8 119.4 . .
C8 C9 C10 118.2(3) . .
C8 C9 C12 121.6(3) . .
C10 C9 C12 120.3(3) . .
C9 C10 H10 119.6 . .
C11 C10 C9 120.8(3) . .
C11 C10 H10 119.6 . .
C6 C11 H11 119.6 . .
C10 C11 C6 120.8(3) . .
C10 C11 H11 119.6 . .
C13 C12 C9 121.8(3) . .
C16 C12 C9 121.4(3) . .
C16 C12 C13 116.8(3) . .
C12 C13 H13 119.7 . .
C14 C13 C12 120.6(3) . .
C14 C13 H13 119.7 . .
N2 C14 C13 120.6(3) . .
N2 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
N2 C15 H15 119.7 . .
N2 C15 C16 120.6(3) . .
C16 C15 H15 119.7 . .
C12 C16 H16 119.6 . .
C15 C16 C12 120.9(3) . .
C15 C16 H16 119.6 . .
N2 C17 H17A 109.7 . .
N2 C17 H17B 109.7 . .
N2 C17 C18 109.8(2) . .
H17A C17 H17B 108.2 . .
C18 C17 H17A 109.7 . .
C18 C17 H17B 109.7 . .
C19 C18 C17 119.7(3) . .
C23 C18 C17 121.0(3) . .
C23 C18 C19 119.2(3) . .
C18 C19 H19 119.9 . .
C20 C19 C18 120.1(3) . .
C20 C19 H19 119.9 . .
C19 C20 H20 119.7 . .
C19 C20 C21 120.5(3) . .
C21 C20 H20 119.7 . .
C20 C21 C22 119.2(3) . .
C20 C21 C24 120.2(3) . .
C22 C21 C24 120.5(3) . .
C21 C22 H22 119.7 . .
C23 C22 C21 120.5(3) . .
C23 C22 H22 119.7 . .
C18 C23 H23 119.8 . .
C22 C23 C18 120.4(3) . .
C22 C23 H23 119.8 . .
N1 C24 C21 108.0(2) 2_556 .
N1 C24 H24A 110.1 2_556 .
N1 C24 H24B 110.1 2_556 .
C21 C24 H24A 110.1 . .
C21 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
N3 C40 C41 178.9(4) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C26 C25 C30 119.8(3) . .
C26 C25 C31 121.3(3) . .
C30 C25 C31 118.9(3) . .
C25 C26 H26 119.4 . .
C27 C26 C25 121.1(3) . .
C27 C26 H26 119.4 . .
C26 C27 H27 120.3 . .
C26 C27 C28 119.5(3) . .
C28 C27 H27 120.3 . .
C27 C28 H28 119.8 . .
C29 C28 C27 120.4(3) . .
C29 C28 H28 119.8 . .
C28 C29 H29 119.2 . .
C28 C29 C30 121.6(3) . .
C30 C29 H29 119.2 . .
C25 C30 C30 119.39(18) . 2_556
C29 C30 C25 117.6(3) . .
C29 C30 C30 122.99(17) . 2_556
C25 C31 H31 119.2 . .
C31 C31 C25 121.68(18) 2_556 .
C31 C31 H31 119.2 2_556 .
C33 C32 H32 120.0 . .
C37 C32 H32 120.0 . .
C37 C32 C33 120.0(11) . .
C32 C33 H33 121.1 . .
C34 C33 C32 117.9(10) . .
C34 C33 H33 121.1 . .
C33 C34 H34 119.6 . .
C33 C34 C35 120.9(13) . .
C35 C34 H34 119.6 . .
C36 C35 C34 120.4(10) . .
C39 C35 C34 120.8(10) 2_556 .
C39 C35 C36 118.8(5) 2_556 .
C35 C36 C37 116.4(5) . .
C36 C36 C35 120.9(6) 2_556 .
C36 C36 C37 122.6(5) 2_556 .
C32 C37 C36 124.4(8) . .
C38 C37 C32 124.4(8) . .
C38 C37 C36 111.2(5) . .
C37 C38 H38 117.8 . .
C37 C38 H38A 111.7 . .
C37 C38 C39 124.5(5) . .
C37 C38 C37A 12.6(8) . .
H38 C38 H38A 7.3 . .
C39 C38 H38 117.8 . .
C39 C38 H38A 123.7 . .
C39 C38 C37A 112.7(7) . .
C37A C38 H38 129.3 . .
C37A C38 H38A 123.7 . .
C35 C39 C38 121.7(5) 2_556 .
C35 C39 H39 119.2 2_556 .
C35 C39 H39A 125.2 2_556 .
C38 C39 H39 119.2 . .
C38 C39 H39A 112.9 . .
H39 C39 H39A 7.5 . .
C35A C39 C35 13.0(13) 2_556 2_556
C35A C39 C38 134.2(12) 2_556 .
C35A C39 H39 106.5 2_556 .
C35A C39 H39A 112.9 2_556 .
C33A C32A H32A 124.8 . .
C33A C32A C37A 110(3) . .
C37A C32A H32A 124.8 . .
C32A C33A H33A 118.1 . .
C32A C33A C34A 124(3) . .
C34A C33A H33A 118.1 . .
C33A C34A H34A 116.0 . .
C33A C34A C35A 128(4) . .
C35A C34A H34A 116.0 . .
C39 C35A C34A 140(3) 2_556 .
C39 C35A C36A 112.6(8) 2_556 .
C34A C35A C36A 107(3) . .
C35A C36A C36A 114.7(8) . 2_556
C37A C36A C35A 139.2(16) . .
C37A C36A C36A 106.0(12) . 2_556
C38 C37A C32A 108.7(17) . .
C36A C37A C38 138.7(16) . .
C36A C37A C32A 110.5(18) . .
F1 P1 F2 179.54(14) . .
F1 P1 F3 90.68(13) . .
F1 P1 F4 89.82(14) . .
F1 P1 F5 90.21(13) . .
F1 P1 F6 89.95(13) . .
F2 P1 F3 89.69(12) . .
F2 P1 F4 89.89(14) . .
F2 P1 F5 89.42(12) . .
F3 P1 F4 90.60(12) . .
F3 P1 F5 179.11(14) . .
F4 P1 F5 89.50(12) . .
F6 P1 F2 90.33(14) . .
F6 P1 F3 90.18(12) . .
F6 P1 F4 179.19(13) . .
F6 P1 F5 89.73(12) . .
F8 P2 F7 179.10(14) . .
F8 P2 F9 89.59(14) . .
F8 P2 F10 90.39(14) . .
F8 P2 F12 90.75(13) . .
F9 P2 F7 89.56(13) . .
F9 P2 F12 89.08(14) . .
F10 P2 F7 89.86(13) . .
F10 P2 F9 89.41(14) . .
F10 P2 F12 178.10(14) . .
F11 P2 F7 90.47(13) . .
F11 P2 F8 90.39(14) . .
F11 P2 F9 179.82(17) . .
F11 P2 F10 90.77(14) . .
F11 P2 F12 90.75(15) . .
F12 P2 F7 88.97(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.356(4) .
N1 C5 1.346(4) .
N1 C24 1.497(4) 2_556
N2 C14 1.355(4) .
N2 C15 1.346(4) .
N2 C17 1.498(4) .
C1 H1 0.9500 .
C1 C2 1.366(4) .
C2 H2 0.9500 .
C2 C3 1.409(4) .
C3 C4 1.397(4) .
C3 C6 1.479(4) .
C4 H4 0.9500 .
C4 C5 1.372(4) .
C5 H5 0.9500 .
C6 C7 1.398(4) .
C6 C11 1.406(4) .
C7 H7 0.9500 .
C7 C8 1.374(4) .
C8 H8 0.9500 .
C8 C9 1.399(4) .
C9 C10 1.402(4) .
C9 C12 1.474(4) .
C10 H10 0.9500 .
C10 C11 1.375(4) .
C11 H11 0.9500 .
C12 C13 1.401(4) .
C12 C16 1.401(4) .
C13 H13 0.9500 .
C13 C14 1.370(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C15 C16 1.369(4) .
C16 H16 0.9500 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.505(4) .
C18 C19 1.396(4) .
C18 C23 1.394(4) .
C19 H19 0.9500 .
C19 C20 1.389(4) .
C20 H20 0.9500 .
C20 C21 1.389(4) .
C21 C22 1.395(4) .
C21 C24 1.506(4) .
C22 H22 0.9500 .
C22 C23 1.382(4) .
C23 H23 0.9500 .
C24 N1 1.497(4) 2_556
C24 H24A 0.9900 .
C24 H24B 0.9900 .
N3 C40 1.144(5) .
C40 C41 1.443(5) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C25 C26 1.404(5) .
C25 C30 1.423(4) .
C25 C31 1.436(4) .
C26 H26 0.9500 .
C26 C27 1.376(5) .
C27 H27 0.9500 .
C27 C28 1.407(4) .
C28 H28 0.9500 .
C28 C29 1.371(4) .
C29 H29 0.9500 .
C29 C30 1.414(4) .
C30 C30 1.456(6) 2_556
C31 C31 1.346(7) 2_556
C31 H31 0.9500 .
C32 H32 0.9500 .
C32 C33 1.411(16) .
C32 C37 1.391(10) .
C33 H33 0.9500 .
C33 C34 1.40(2) .
C34 H34 0.9500 .
C34 C35 1.472(14) .
C35 C36 1.388(9) .
C35 C39 1.198(10) 2_556
C36 C36 1.289(12) 2_556
C36 C37 1.414(10) .
C37 C38 1.326(9) .
C38 H38 0.9500 .
C38 H38A 0.9500 .
C38 C39 1.381(9) .
C38 C37A 1.416(19) .
C39 C35 1.198(10) 2_556
C39 H39 0.9500 .
C39 H39A 0.9500 .
C39 C35A 1.151(19) 2_556
C32A H32A 0.9500 .
C32A C33A 1.31(6) .
C32A C37A 1.85(3) .
C33A H33A 0.9500 .
C33A C34A 1.35(7) .
C34A H34A 0.9500 .
C34A C35A 1.38(5) .
C35A C39 1.151(19) 2_556
C35A C36A 1.51(3) .
C36A C36A 1.83(4) 2_556
C36A C37A 1.02(3) .
P1 F1 1.589(2) .
P1 F2 1.597(2) .
P1 F3 1.598(2) .
P1 F4 1.601(2) .
P1 F5 1.613(2) .
P1 F6 1.595(2) .
P2 F7 1.610(2) .
P2 F8 1.593(2) .
P2 F9 1.598(2) .
P2 F10 1.595(2) .
P2 F11 1.574(2) .
P2 F12 1.605(2) .
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
N1 C1 C2 C3 0.3(4) . .
N2 C15 C16 C12 0.3(4) . .
N2 C17 C18 C19 103.7(3) . .
N2 C17 C18 C23 -73.6(3) . .
C1 N1 C5 C4 -4.4(4) . .
C1 C2 C3 C4 -6.5(4) . .
C1 C2 C3 C6 168.8(3) . .
C2 C3 C4 C5 7.4(4) . .
C2 C3 C6 C7 25.7(4) . .
C2 C3 C6 C11 -149.4(3) . .
C3 C4 C5 N1 -2.2(4) . .
C3 C6 C7 C8 -173.9(3) . .
C3 C6 C11 C10 175.0(3) . .
C4 C3 C6 C7 -159.2(3) . .
C4 C3 C6 C11 25.7(4) . .
C5 N1 C1 C2 5.3(4) . .
C6 C3 C4 C5 -167.9(3) . .
C6 C7 C8 C9 -0.8(4) . .
C7 C6 C11 C10 -0.4(4) . .
C7 C8 C9 C10 -0.7(4) . .
C7 C8 C9 C12 179.7(3) . .
C8 C9 C10 C11 1.7(4) . .
C8 C9 C12 C13 -29.4(4) . .
C8 C9 C12 C16 149.6(3) . .
C9 C10 C11 C6 -1.1(4) . .
C9 C12 C13 C14 179.4(3) . .
C9 C12 C16 C15 -179.3(3) . .
C10 C9 C12 C13 151.0(3) . .
C10 C9 C12 C16 -30.0(4) . .
C11 C6 C7 C8 1.3(4) . .
C12 C9 C10 C11 -178.7(3) . .
C12 C13 C14 N2 -0.5(4) . .
C13 C12 C16 C15 -0.2(4) . .
C14 N2 C15 C16 -0.5(4) . .
C14 N2 C17 C18 -78.0(3) . .
C15 N2 C14 C13 0.6(4) . .
C15 N2 C17 C18 98.9(3) . .
C16 C12 C13 C14 0.3(4) . .
C17 N2 C14 C13 177.5(3) . .
C17 N2 C15 C16 -177.4(3) . .
C17 C18 C19 C20 -176.0(3) . .
C17 C18 C23 C22 175.6(3) . .
C18 C19 C20 C21 0.2(4) . .
C19 C18 C23 C22 -1.7(4) . .
C19 C20 C21 C22 -1.4(4) . .
C19 C20 C21 C24 174.0(3) . .
C20 C21 C22 C23 1.1(4) . .
C20 C21 C24 N1 -97.4(3) . 2_556
C21 C22 C23 C18 0.5(4) . .
C22 C21 C24 N1 78.0(3) . 2_556
C23 C18 C19 C20 1.4(4) . .
C24 N1 C1 C2 -165.3(3) 2_556 .
C24 N1 C5 C4 166.1(3) 2_556 .
C24 C21 C22 C23 -174.4(3) . .
C25 C26 C27 C28 -0.7(5) . .
C26 C25 C30 C29 1.7(4) . .
C26 C25 C30 C30 -178.7(3) . 2_556
C26 C25 C31 C31 -178.9(4) . 2_556
C26 C27 C28 C29 1.8(5) . .
C27 C28 C29 C30 -1.1(5) . .
C28 C29 C30 C25 -0.6(4) . .
C28 C29 C30 C30 179.8(3) . 2_556
C30 C25 C26 C27 -1.1(4) . .
C30 C25 C31 C31 -0.9(5) . 2_556
C31 C25 C26 C27 176.9(3) . .
C31 C25 C30 C29 -176.3(3) . .
C31 C25 C30 C30 3.3(5) . 2_556
C32 C33 C34 C35 -0.3(9) . .
C32 C37 C38 C39 174.6(7) . .
C32 C37 C38 C37A -164(6) . .
C33 C32 C37 C36 1.8(12) . .
C33 C32 C37 C38 -179.6(7) . .
C33 C34 C35 C36 0.6(8) . .
C33 C34 C35 C39 -178.3(7) . 2_556
C34 C35 C36 C36 175.8(4) . 2_556
C34 C35 C36 C37 0.2(8) . .
C35 C36 C37 C32 -1.5(10) . .
C35 C36 C37 C38 179.8(6) . .
C36 C36 C37 C32 -177.0(6) 2_556 .
C36 C36 C37 C38 4.3(8) 2_556 .
C36 C37 C38 C39 -6.7(10) . .
C36 C37 C38 C37A 15(5) . .
C37 C32 C33 C34 -0.9(10) . .
C37 C38 C39 C35 3.4(11) . 2_556
C37 C38 C39 C35A -1.2(19) . 2_556
C37 C38 C37A C32A 9(4) . .
C37 C38 C37A C36A -152(8) . .
C39 C35 C36 C36 -5.2(8) 2_556 2_556
C39 C35 C36 C37 179.2(8) 2_556 .
C39 C38 C37A C32A 170.2(12) . .
C39 C38 C37A C36A 9(4) . .
C39 C35A C36A C36A -8.4(16) 2_556 2_556
C39 C35A C36A C37A 167(4) 2_556 .
C32A C33A C34A C35A 5(3) . .
C33A C32A C37A C38 -172.2(18) . .
C33A C32A C37A C36A -5(3) . .
C33A C34A C35A C39 -178(3) . 2_556
C33A C34A C35A C36A -1(2) . .
C34A C35A C36A C36A 174.0(9) . 2_556
C34A C35A C36A C37A -11(3) . .
C35A C36A C37A C38 173.9(18) . .
C35A C36A C37A C32A 13(4) . .
C36A C36A C37A C38 -11(4) 2_556 .
C36A C36A C37A C32A -171.5(13) 2_556 .
C37A C38 C39 C35 -1.6(13) . 2_556
C37A C38 C39 C35A -6(2) . 2_556
C37A C32A C33A C34A -2(3) . .
