#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:45:29 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178962 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/91/4119146.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_4119146
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, C18 H12, 4(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C72 H61 F24 N7 P4'
_chemical_formula_weight         1604.16
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-06-06
_audit_creation_method
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                73.537(6)
_cell_angle_beta                 74.926(6)
_cell_angle_gamma                70.374(4)
_cell_formula_units_Z            1
_cell_length_a                   10.0194(12)
_cell_length_b                   10.7702(13)
_cell_length_c                   18.071(2)
_cell_measurement_reflns_used    5394
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.39
_cell_volume                     1731.9(4)
_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
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_av_unetI/netI     0.1666
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20831
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.20
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9642
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
A face-indexed numerical absorption correction was applied (Xprep).
Maximum and minimum transmission factors were 0.9945 and 0.9642,
respectively.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     445
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2030
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1577P)²+1.1664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2832
_refine_ls_wR_factor_ref         0.3311
_reflns_number_gt                3093
_reflns_number_total             7170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307360n_si_011.cif
_cod_data_source_block           n1957
_cod_database_code               4119146
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -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
N1 N 0.1183(6) 0.9280(6) 0.1628(3) 0.0387(14) Uani 1 1 d . . .
N2 N 0.0801(5) 0.4453(6) 0.8020(3) 0.0356(14) Uani 1 1 d . . .
C1 C 0.0618(7) 0.4345(7) 0.8878(4) 0.0378(17) Uani 1 1 d . . .
H1A H 0.1540 0.3827 0.9059 0.045 Uiso 1 1 calc R . .
H1B H -0.0116 0.3868 0.9168 0.045 Uiso 1 1 calc R . .
C2 C -0.0358(7) 0.4653(7) 0.7722(4) 0.0371(17) Uani 1 1 d . . .
H2 H -0.1225 0.4535 0.8064 0.045 Uiso 1 1 calc R . .
C3 C -0.0310(7) 0.5028(7) 0.6924(4) 0.0408(18) Uani 1 1 d . . .
H3 H -0.1147 0.5180 0.6718 0.049 Uiso 1 1 calc R . .
C4 C 0.0946(7) 0.5185(7) 0.6420(4) 0.0355(16) Uani 1 1 d . . .
C5 C 0.2141(7) 0.4902(8) 0.6745(4) 0.0394(18) Uani 1 1 d . . .
H5 H 0.3035 0.4955 0.6413 0.047 Uiso 1 1 calc R . .
C6 C 0.2055(7) 0.4543(8) 0.7545(4) 0.0409(18) Uani 1 1 d . . .
H6 H 0.2887 0.4358 0.7762 0.049 Uiso 1 1 calc R . .
C7 C 0.0978(7) 0.5758(7) 0.5563(4) 0.0371(17) Uani 1 1 d . . .
C8 C -0.0296(8) 0.6629(8) 0.5319(4) 0.0407(18) Uani 1 1 d . . .
H8 H -0.1179 0.6767 0.5683 0.049 Uiso 1 1 calc R . .
C9 C -0.0248(7) 0.7294(7) 0.4531(4) 0.0395(18) Uani 1 1 d . . .
H9 H -0.1108 0.7894 0.4363 0.047 Uiso 1 1 calc R . .
C10 C 0.1037(8) 0.7092(8) 0.3985(4) 0.0403(18) Uani 1 1 d . . .
C11 C 0.2264(8) 0.6172(8) 0.4244(4) 0.0448(19) Uani 1 1 d . . .
H11 H 0.3140 0.5999 0.3877 0.054 Uiso 1 1 calc R . .
C12 C 0.2248(8) 0.5508(8) 0.5012(4) 0.0463(19) Uani 1 1 d . . .
H12 H 0.3102 0.4876 0.5170 0.056 Uiso 1 1 calc R . .
C13 C 0.1082(7) 0.7833(7) 0.3168(4) 0.0381(17) Uani 1 1 d . . .
C14 C -0.0159(8) 0.8370(8) 0.2822(4) 0.0442(19) Uani 1 1 d . . .
H14 H -0.1052 0.8236 0.3118 0.053 Uiso 1 1 calc R . .
C15 C -0.0081(8) 0.9088(8) 0.2059(4) 0.048(2) Uani 1 1 d . . .
H15 H -0.0924 0.9451 0.1831 0.057 Uiso 1 1 calc R . .
C16 C 0.2363(7) 0.8774(7) 0.1929(4) 0.0416(18) Uani 1 1 d . . .
H16 H 0.3245 0.8902 0.1611 0.050 Uiso 1 1 calc R . .
C17 C 0.2354(8) 0.8074(8) 0.2683(4) 0.0422(18) Uani 1 1 d . . .
H17 H 0.3223 0.7741 0.2886 0.051 Uiso 1 1 calc R . .
C18 C 0.1198(8) 1.0105(7) 0.0815(4) 0.0421(18) Uani 1 1 d . . .
H18A H 0.0542 0.9913 0.0564 0.050 Uiso 1 1 calc R . .
H18B H 0.2183 0.9870 0.0503 0.050 Uiso 1 1 calc R . .
C19 C 0.0727(7) 1.1559(8) 0.0836(4) 0.0374(17) Uani 1 1 d . . .
C20 C 0.1751(7) 1.2205(7) 0.0835(4) 0.0333(16) Uani 1 1 d . . .
H20 H 0.2742 1.1713 0.0794 0.040 Uiso 1 1 calc R . .
C21 C 0.1329(7) 1.3523(8) 0.0893(4) 0.0364(17) Uani 1 1 d . . .
H21 H 0.2027 1.3949 0.0881 0.044 Uiso 1 1 calc R . .
C22 C -0.0147(7) 1.4255(7) 0.0973(4) 0.0339(16) Uani 1 1 d . . .
C23 C -0.1129(7) 1.3629(8) 0.0959(4) 0.0392(18) Uani 1 1 d . . .
H23 H -0.2119 1.4121 0.0993 0.047 Uiso 1 1 calc R . .
C24 C -0.0703(8) 1.2305(8) 0.0898(4) 0.0416(18) Uani 1 1 d . . .
H24 H -0.1406 1.1894 0.0898 0.050 Uiso 1 1 calc R . .
C25 C 0.131(3) 1.042(6) 0.405(2) 0.042(4) Uani 0.50 1 d PDU A -1
C26 C 0.141(4) 1.116(4) 0.328(2) 0.046(5) Uani 0.50 1 d PDU A -1
H26 H 0.2291 1.1335 0.2984 0.056 Uiso 0.50 1 calc PR A -1
C27 C 0.015(3) 1.164(4) 0.297(2) 0.047(5) Uani 0.50 1 d PDU A -1
H27 H 0.0203 1.1931 0.2418 0.057 Uiso 0.50 1 calc PR A -1
C28 C -0.118(4) 1.170(4) 0.3462(17) 0.047(5) Uani 0.50 1 d PDU A -1
H28 H -0.2040 1.2247 0.3270 0.057 Uiso 0.50 1 calc PR A -1
C29 C -0.128(3) 1.096(5) 0.4233(14) 0.040(5) Uani 0.50 1 d PDU A -1
H29 H -0.2175 1.0859 0.4541 0.048 Uiso 0.50 1 calc PR A -1
C30 C -0.001(3) 1.036(8) 0.454(2) 0.041(4) Uani 0.50 1 d PDU A -1
C31 C -0.006(3) 0.967(8) 0.538(2) 0.039(4) Uani 0.50 1 d PDU A -1
C32 C -0.134(3) 0.967(6) 0.592(2) 0.038(4) Uani 0.50 1 d PDU A -1
H32 H -0.2247 1.0115 0.5758 0.046 Uiso 0.50 1 calc PR A -1
C33 C -0.125(3) 0.900(3) 0.6695(19) 0.039(4) Uani 0.50 1 d PDU A -1
H33 H -0.2126 0.9021 0.7064 0.047 Uiso 0.50 1 calc PR A -1
C34 C 0.004(3) 0.829(4) 0.6964(19) 0.041(5) Uani 0.50 1 d PDU A -1
H34 H 0.0065 0.7734 0.7475 0.049 Uiso 0.50 1 calc PR A -1
C35 C 0.130(4) 0.846(3) 0.6442(16) 0.040(4) Uani 0.50 1 d PDU A -1
H35 H 0.2181 0.8199 0.6624 0.048 Uiso 0.50 1 calc PR A -1
C36 C 0.124(3) 0.900(5) 0.5651(15) 0.041(4) Uani 0.50 1 d PDU A -1
C37 C 0.2662(13) 0.8946(14) 0.5132(6) 0.044(3) Uani 0.50 1 d PDU A -1
C38 C 0.3947(11) 0.8246(16) 0.5404(9) 0.058(3) Uani 0.50 1 d PDU A -1
H38 H 0.3927 0.7740 0.5929 0.070 Uiso 0.50 1 calc PR A -1
C39 C 0.5266(14) 0.8283(18) 0.4910(8) 0.063(4) Uani 0.50 1 d PDU A -1
H39 H 0.6140 0.7829 0.5102 0.075 Uiso 0.50 1 calc PR A -1
C40 C 0.5295(18) 0.899(2) 0.4135(9) 0.071(4) Uani 0.50 1 d PDU A -1
H40 H 0.6175 0.9092 0.3804 0.086 Uiso 0.50 1 calc PR A -1
C41 C 0.3999(12) 0.9531(19) 0.3853(9) 0.064(3) Uani 0.50 1 d PDU A -1
H41 H 0.4030 0.9852 0.3304 0.076 Uiso 0.50 1 calc PR A -1
C42 C 0.2661(13) 0.9623(16) 0.4351(6) 0.044(3) Uani 0.50 1 d PDU A -1
P1 P 0.4613(2) 0.4010(2) 0.24116(12) 0.0499(6) Uani 1 1 d . . .
F1 F 0.3249(14) 0.5409(14) 0.2433(9) 0.050(3) Uani 0.77(2) 1 d PU B 1
F2 F 0.5937(14) 0.2796(15) 0.2361(10) 0.090(4) Uani 0.77(2) 1 d PU B 1
F3 F 0.3971(10) 0.3638(13) 0.1831(8) 0.075(4) Uani 0.77(2) 1 d PU B 1
F4 F 0.3699(10) 0.3247(11) 0.3145(7) 0.063(3) Uani 0.77(2) 1 d PU B 1
F5 F 0.5206(10) 0.4452(10) 0.3011(6) 0.055(2) Uani 0.77(2) 1 d PU B 1
F6 F 0.5489(6) 0.4918(11) 0.1685(4) 0.056(3) Uani 0.77(2) 1 d PU B 1
P2 P 0.36357(18) 0.0656(2) 0.86152(12) 0.0419(6) Uani 1 1 d . . .
F7 F 0.4155(5) 0.0085(6) 0.9438(3) 0.0810(17) Uani 1 1 d D . .
F8 F 0.3120(5) 0.1255(6) 0.7794(3) 0.0813(17) Uani 1 1 d D . .
F9 F 0.2047(4) 0.1311(5) 0.9050(3) 0.0552(12) Uani 1 1 d D . .
F10 F 0.4055(5) 0.1994(5) 0.8528(4) 0.0902(19) Uani 1 1 d D . .
F11 F 0.5219(4) -0.0021(6) 0.8198(3) 0.0765(16) Uani 1 1 d D . .
F12 F 0.3211(4) -0.0651(5) 0.8711(3) 0.0624(13) Uani 1 1 d D . .
N3 N 0.2297(6) 0.6899(7) 0.0677(4) 0.0521(18) Uani 1 1 d D . .
C43 C 0.3471(8) 0.6856(7) 0.0392(4) 0.0406(18) Uani 1 1 d D . .
C44 C 0.4958(7) 0.6803(8) 0.0040(5) 0.052(2) Uani 1 1 d D . .
H44A H 0.5067 0.7002 -0.0533 0.078 Uiso 1 1 calc R . .
H44B H 0.5582 0.5900 0.0219 0.078 Uiso 1 1 calc R . .
H44C H 0.5232 0.7473 0.0195 0.078 Uiso 1 1 calc R . .
N4 N 0.525(2) 0.763(2) 0.4200(18) 0.170(10) Uani 0.50 1 d PDU C -2
C45 C 0.544(2) 0.866(2) 0.3877(14) 0.090(5) Uani 0.50 1 d PDU C -2
C46 C 0.549(2) 1.006(2) 0.3646(15) 0.103(6) Uani 0.50 1 d PDU C -2
H46A H 0.4561 1.0649 0.3510 0.155 Uiso 0.50 1 calc PR C -2
H46B H 0.6257 1.0161 0.3190 0.155 Uiso 0.50 1 calc PR C -2
H46C H 0.5674 1.0308 0.4082 0.155 Uiso 0.50 1 calc PR C -2
F1A F 0.348(4) 0.518(3) 0.234(3) 0.034(9) Uani 0.23(2) 1 d PDU B 2
F2A F 0.585(4) 0.234(4) 0.256(2) 0.073(14) Uani 0.23(2) 1 d PDU B 2
F3A F 0.371(3) 0.310(4) 0.220(2) 0.095(12) Uani 0.23(2) 1 d PDU B 2
F4A F 0.391(4) 0.343(5) 0.3329(16) 0.088(13) Uani 0.23(2) 1 d PDU B 2
F5A F 0.564(4) 0.441(4) 0.270(2) 0.086(11) Uani 0.23(2) 1 d PDU B 2
F6A F 0.543(2) 0.411(5) 0.1571(13) 0.085(10) Uani 0.23(2) 1 d PDU B 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'
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
C15 N1 C18 118.5(6) . .
C16 N1 C15 120.6(6) . .
C16 N1 C18 120.9(6) . .
C2 N2 C1 118.5(5) . .
C2 N2 C6 120.4(6) . .
C6 N2 C1 120.4(5) . .
N2 C1 H1A 110.0 . .
N2 C1 H1B 110.0 . .
N2 C1 C22 108.4(5) . 2_576
H1A C1 H1B 108.4 . .
C22 C1 H1A 110.0 2_576 .
C22 C1 H1B 110.0 2_576 .
N2 C2 H2 119.7 . .
N2 C2 C3 120.6(6) . .
C3 C2 H2 119.7 . .
C2 C3 H3 119.8 . .
C2 C3 C4 120.4(6) . .
C4 C3 H3 119.8 . .
C3 C4 C7 121.3(6) . .
C5 C4 C3 117.5(6) . .
C5 C4 C7 120.9(6) . .
C4 C5 H5 119.6 . .
C6 C5 C4 120.7(6) . .
C6 C5 H5 119.6 . .
N2 C6 C5 120.3(6) . .
N2 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C8 C7 C4 118.2(6) . .
C12 C7 C4 122.0(6) . .
C12 C7 C8 119.7(6) . .
C7 C8 H8 120.5 . .
C9 C8 C7 118.9(6) . .
C9 C8 H8 120.5 . .
C8 C9 H9 119.3 . .
C10 C9 C8 121.4(6) . .
C10 C9 H9 119.3 . .
C9 C10 C13 120.7(6) . .
C11 C10 C9 117.9(6) . .
C11 C10 C13 121.4(6) . .
C10 C11 H11 119.0 . .
C12 C11 C10 122.0(7) . .
C12 C11 H11 119.0 . .
C7 C12 H12 120.0 . .
C11 C12 C7 120.0(7) . .
C11 C12 H12 120.0 . .
C14 C13 C10 121.9(6) . .
C17 C13 C10 122.3(6) . .
C17 C13 C14 115.8(6) . .
C13 C14 H14 119.9 . .
C15 C14 C13 120.2(7) . .
C15 C14 H14 119.9 . .
N1 C15 C14 120.6(6) . .
N1 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
N1 C16 H16 119.2 . .
N1 C16 C17 121.6(7) . .
C17 C16 H16 119.2 . .
C13 C17 H17 119.5 . .
C16 C17 C13 121.1(6) . .
C16 C17 H17 119.5 . .
N1 C18 H18A 109.8 . .
N1 C18 H18B 109.8 . .
N1 C18 C19 109.5(5) . .
H18A C18 H18B 108.2 . .
C19 C18 H18A 109.8 . .
C19 C18 H18B 109.8 . .
C20 C19 C18 119.9(6) . .
C24 C19 C18 122.1(7) . .
C24 C19 C20 118.0(7) . .
C19 C20 H20 119.6 . .
C21 C20 C19 120.8(6) . .
C21 C20 H20 119.6 . .
C20 C21 H21 120.0 . .
C20 C21 C22 120.1(6) . .
C22 C21 H21 120.0 . .
C21 C22 C1 119.7(6) . 2_576
C23 C22 C1 121.5(6) . 2_576
C23 C22 C21 118.7(7) . .
C22 C23 H23 119.4 . .
C24 C23 C22 121.2(7) . .
C24 C23 H23 119.4 . .
C19 C24 H24 119.4 . .
C23 C24 C19 121.3(7) . .
C23 C24 H24 119.4 . .
C26 C25 C42 118(3) . .
C30 C25 C26 122(3) . .
C30 C25 C42 119(2) . .
C25 C26 H26 122.0 . .
C27 C26 C25 116(3) . .
C27 C26 H26 122.0 . .
C26 C27 H27 119.7 . .
C28 C27 C26 121(3) . .
C28 C27 H27 119.7 . .
C27 C28 H28 119.7 . .
C27 C28 C29 121(3) . .
C29 C28 H28 119.7 . .
C28 C29 H29 120.9 . .
C28 C29 C30 118(3) . .
C30 C29 H29 120.9 . .
C25 C30 C31 119.7(15) . .
C29 C30 C25 120(2) . .
C29 C30 C31 120.8(16) . .
C32 C31 C30 122.9(16) . .
C36 C31 C30 118.9(17) . .
C36 C31 C32 118(2) . .
C31 C32 H32 121.0 . .
C31 C32 C33 118(3) . .
C33 C32 H32 121.0 . .
C32 C33 H33 118.0 . .
C34 C33 C32 124(3) . .
C34 C33 H33 118.0 . .
C33 C34 H34 121.8 . .
C35 C34 C33 116(3) . .
C35 C34 H34 121.8 . .
C34 C35 H35 120.5 . .
C36 C35 C34 119(3) . .
C36 C35 H35 120.5 . .
C31 C36 C37 122(2) . .
C35 C36 C31 123(2) . .
C35 C36 C37 115(2) . .
C38 C37 C36 122.0(14) . .
C38 C37 C42 121.0(12) . .
C42 C37 C36 116.9(14) . .
C37 C38 H38 119.8 . .
C37 C38 C39 120.4(13) . .
C39 C38 H38 119.8 . .
C38 C39 H39 120.1 . .
C40 C39 C38 119.7(15) . .
C40 C39 H39 120.1 . .
C39 C40 H40 120.8 . .
C39 C40 C41 118.4(16) . .
C41 C40 H40 120.8 . .
C40 C41 H41 118.8 . .
C42 C41 C40 122.3(15) . .
C42 C41 H41 118.8 . .
C37 C42 C25 122.0(16) . .
C37 C42 C41 117.1(12) . .
C41 C42 C25 120.9(16) . .
F1 P1 F2A 167.9(15) . .
F1 P1 F3A 96.2(14) . .
F2 P1 F1 175.7(8) . .
F2 P1 F3 91.9(7) . .
F2 P1 F4 95.1(7) . .
F2 P1 F5 90.8(7) . .
F2 P1 F6 89.0(6) . .
F2 P1 F2A 16.1(17) . .
F2 P1 F3A 87.2(15) . .
F2 P1 F4A 95.6(18) . .
F3 P1 F1 89.8(6) . .
F3 P1 F4 91.1(5) . .
F3 P1 F5 177.3(5) . .
F3 P1 F6 91.6(5) . .
F3 P1 F2A 90.4(14) . .
F3 P1 F3A 28.0(11) . .
F3 P1 F4A 110.1(12) . .
F4 P1 F1 88.8(6) . .
F4 P1 F5 88.6(5) . .
F4 P1 F6 175.0(5) . .
F4 P1 F2A 79.1(15) . .
F4 P1 F3A 64.1(12) . .
F4 P1 F4A 19.1(13) . .
F5 P1 F1 87.5(6) . .
F5 P1 F6 88.5(4) . .
F5 P1 F2A 92.2(14) . .
F5 P1 F3A 152.2(13) . .
F5 P1 F4A 69.5(13) . .
F6 P1 F1 87.0(6) . .
F6 P1 F2A 105.0(14) . .
F6 P1 F3A 119.1(12) . .
F6 P1 F4A 157.6(13) . .
F1A P1 F1 6(2) . .
F1A P1 F2 172(2) . .
F1A P1 F3 84.4(19) . .
F1A P1 F4 92.4(18) . .
F1A P1 F5 93.0(19) . .
F1A P1 F6 83.7(16) . .
F1A P1 F2A 170(2) . .
F1A P1 F3A 92.9(17) . .
F1A P1 F4A 92.6(19) . .
F1A P1 F5A 102(2) . .
F1A P1 F6A 101.7(19) . .
F3A P1 F2A 78.6(16) . .
F4A P1 F1 87.5(18) . .
F4A P1 F2A 81.1(16) . .
F4A P1 F3A 83.1(13) . .
F5A P1 F1 98(2) . .
F5A P1 F2 79(2) . .
F5A P1 F3 158.6(14) . .
F5A P1 F4 108.7(13) . .
F5A P1 F5 22.8(15) . .
F5A P1 F6 69.3(13) . .
F5A P1 F2A 85.7(17) . .
F5A P1 F3A 164(2) . .
F5A P1 F4A 90.1(13) . .
F5A P1 F6A 95.3(12) . .
F6A P1 F1 107.4(17) . .
F6A P1 F2 69.9(14) . .
F6A P1 F3 63.3(13) . .
F6A P1 F4 148.9(19) . .
F6A P1 F5 117.8(14) . .
F6A P1 F6 35.6(18) . .
F6A P1 F2A 83.4(16) . .
F6A P1 F3A 87.5(14) . .
F6A P1 F4A 163(2) . .
F7 P2 F9 89.8(3) . .
F7 P2 F11 89.3(3) . .
F8 P2 F7 178.9(3) . .
F8 P2 F9 90.0(3) . .
F8 P2 F10 89.8(3) . .
F8 P2 F11 91.0(3) . .
F10 P2 F7 89.1(3) . .
F10 P2 F9 90.2(3) . .
F10 P2 F11 90.5(3) . .
F11 P2 F9 178.8(3) . .
F12 P2 F7 90.5(3) . .
F12 P2 F8 90.6(3) . .
F12 P2 F9 89.2(2) . .
F12 P2 F10 179.3(3) . .
F12 P2 F11 90.1(3) . .
N3 C43 C44 179.3(8) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N4 C45 C46 166(3) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C15 1.350(9) .
N1 C16 1.314(8) .
N1 C18 1.485(8) .
N2 C1 1.487(8) .
N2 C2 1.334(8) .
N2 C6 1.341(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C22 1.502(10) 2_576
C2 H2 0.9500 .
C2 C3 1.376(9) .
C3 H3 0.9500 .
C3 C4 1.378(9) .
C4 C5 1.375(9) .
C4 C7 1.492(9) .
C5 H5 0.9500 .
C5 C6 1.373(9) .
C6 H6 0.9500 .
C7 C8 1.399(9) .
C7 C12 1.395(9) .
C8 H8 0.9500 .
C8 C9 1.398(9) .
C9 H9 0.9500 .
C9 C10 1.397(9) .
C10 C11 1.389(10) .
C10 C13 1.463(9) .
C11 H11 0.9500 .
C11 C12 1.368(9) .
C12 H12 0.9500 .
C13 C14 1.409(9) .
C13 C17 1.405(9) .
C14 H14 0.9500 .
C14 C15 1.374(9) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C16 C17 1.356(9) .
C17 H17 0.9500 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.485(10) .
C19 C20 1.419(9) .
C19 C24 1.380(9) .
C20 H20 0.9500 .
C20 C21 1.365(9) .
C21 H21 0.9500 .
C21 C22 1.414(9) .
C22 C1 1.502(10) 2_576
C22 C23 1.374(9) .
C23 H23 0.9500 .
C23 C24 1.373(10) .
C24 H24 0.9500 .
C25 C26 1.398(7) .
C25 C30 1.396(7) .
C25 C42 1.48(2) .
C26 H26 0.9500 .
C26 C27 1.396(8) .
C27 H27 0.9500 .
C27 C28 1.393(8) .
C28 H28 0.9500 .
C28 C29 1.393(8) .
C29 H29 0.9500 .
C29 C30 1.395(7) .
C30 C31 1.482(12) .
C31 C32 1.396(7) .
C31 C36 1.395(7) .
C32 H32 0.9500 .
C32 C33 1.399(7) .
C33 H33 0.9500 .
C33 C34 1.397(8) .
C34 H34 0.9500 .
C34 C35 1.393(8) .
C35 H35 0.9500 .
C35 C36 1.392(8) .
C36 C37 1.48(2) .
C37 C38 1.391(7) .
C37 C42 1.393(7) .
C38 H38 0.9500 .
C38 C39 1.395(8) .
C39 H39 0.9500 .
C39 C40 1.388(8) .
C40 H40 0.9500 .
C40 C41 1.397(8) .
C41 H41 0.9500 .
C41 C42 1.397(8) .
P1 F1 1.661(13) .
P1 F2 1.523(13) .
P1 F3 1.561(7) .
P1 F4 1.589(9) .
P1 F5 1.603(9) .
P1 F6 1.643(8) .
P1 F1A 1.39(3) .
P1 F2A 1.81(3) .
P1 F3A 1.71(3) .
P1 F4A 1.66(3) .
P1 F5A 1.49(3) .
P1 F6A 1.52(2) .
P2 F7 1.590(5) .
P2 F8 1.586(5) .
P2 F9 1.599(4) .
P2 F10 1.587(6) .
P2 F11 1.591(5) .
P2 F12 1.556(5) .
N3 C43 1.146(8) .
C43 C44 1.448(10) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
N4 C45 1.148(16) .
C45 C46 1.462(17) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 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
N1 C16 C17 C13 1.6(12) . .
N1 C18 C19 C20 87.1(7) . .
N1 C18 C19 C24 -89.4(8) . .
N2 C2 C3 C4 0.9(11) . .
C1 N2 C2 C3 166.9(6) . .
C1 N2 C6 C5 -167.4(7) . .
C1 C22 C23 C24 -173.6(6) 2_576 .
C2 N2 C1 C22 -84.0(7) . 2_576
C2 N2 C6 C5 3.0(11) . .
C2 C3 C4 C5 2.5(11) . .
C2 C3 C4 C7 -172.1(7) . .
C3 C4 C5 C6 -3.2(11) . .
C3 C4 C7 C8 26.2(10) . .
C3 C4 C7 C12 -157.3(7) . .
C4 C5 C6 N2 0.5(11) . .
C4 C7 C8 C9 172.9(6) . .
C4 C7 C12 C11 -172.7(7) . .
C5 C4 C7 C8 -148.2(7) . .
C5 C4 C7 C12 28.3(11) . .
C6 N2 C1 C22 86.6(7) . 2_576
C6 N2 C2 C3 -3.7(11) . .
C7 C4 C5 C6 171.4(7) . .
C7 C8 C9 C10 0.7(11) . .
C8 C7 C12 C11 3.8(11) . .
C8 C9 C10 C11 2.2(11) . .
C8 C9 C10 C13 -177.6(7) . .
C9 C10 C11 C12 -2.2(11) . .
C9 C10 C13 C14 -23.7(11) . .
C9 C10 C13 C17 155.2(7) . .
C10 C11 C12 C7 -0.8(12) . .
C10 C13 C14 C15 178.5(7) . .
C10 C13 C17 C16 -179.5(7) . .
C11 C10 C13 C14 156.5(7) . .
C11 C10 C13 C17 -24.6(11) . .
C12 C7 C8 C9 -3.7(11) . .
C13 C10 C11 C12 177.6(7) . .
C13 C14 C15 N1 0.4(12) . .
C14 C13 C17 C16 -0.4(11) . .
C15 N1 C16 C17 -1.7(11) . .
C15 N1 C18 C19 82.3(8) . .
C16 N1 C15 C14 0.7(11) . .
C16 N1 C18 C19 -96.2(8) . .
C17 C13 C14 C15 -0.5(11) . .
C18 N1 C15 C14 -177.8(7) . .
C18 N1 C16 C17 176.8(6) . .
C18 C19 C20 C21 -176.7(6) . .
C18 C19 C24 C23 176.4(6) . .
C19 C20 C21 C22 1.4(10) . .
C20 C19 C24 C23 -0.2(10) . .
C20 C21 C22 C1 173.5(6) . 2_576
C20 C21 C22 C23 -2.4(9) . .
C21 C22 C23 C24 2.2(10) . .
C22 C23 C24 C19 -0.9(10) . .
C24 C19 C20 C21 -0.1(9) . .
C25 C26 C27 C28 17(6) . .
C25 C30 C31 C32 175(10) . .
C25 C30 C31 C36 -5(5) . .
C26 C25 C30 C29 6(10) . .
C26 C25 C30 C31 -173(4) . .
C26 C25 C42 C37 174(4) . .
C26 C25 C42 C41 -5(7) . .
C26 C27 C28 C29 -18(7) . .
C27 C28 C29 C30 11(7) . .
C28 C29 C30 C25 -6(9) . .
C28 C29 C30 C31 174(3) . .
C29 C30 C31 C32 -5(4) . .
C29 C30 C31 C36 175(8) . .
C30 C25 C26 C27 -12(8) . .
C30 C25 C42 C37 -8(8) . .
C30 C25 C42 C41 172(5) . .
C30 C31 C32 C33 -180(3) . .
C30 C31 C36 C35 173(3) . .
C30 C31 C36 C37 0(5) . .
C31 C32 C33 C34 -2(8) . .
C31 C36 C37 C38 -178(4) . .
C31 C36 C37 C42 1(5) . .
C32 C31 C36 C35 -7(9) . .
C32 C31 C36 C37 -180(6) . .
C32 C33 C34 C35 10(6) . .
C33 C34 C35 C36 -16(6) . .
C34 C35 C36 C31 15(7) . .
C34 C35 C36 C37 -171(3) . .
C35 C36 C37 C38 8(5) . .
C35 C36 C37 C42 -172(3) . .
C36 C31 C32 C33 0(9) . .
C36 C37 C38 C39 -176(3) . .
C36 C37 C42 C25 3(4) . .
C36 C37 C42 C41 -178(3) . .
C37 C38 C39 C40 -2(3) . .
C38 C37 C42 C25 -178(4) . .
C38 C37 C42 C41 2(2) . .
C38 C39 C40 C41 -6(3) . .
C39 C40 C41 C42 13(3) . .
C40 C41 C42 C25 169(4) . .
C40 C41 C42 C37 -10(3) . .
C42 C25 C26 C27 166(5) . .
C42 C25 C30 C29 -171(6) . .
C42 C25 C30 C31 9(8) . .
C42 C37 C38 C39 4(3) . .
