#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051755.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_7051755
loop_
_publ_author_name
'Nikitin, Kirill'
'Müller-Bunz, Helge'
_publ_section_title
;
 Encapsulation of 4,4′-bipyridinium cations by two crown ether
 molecules: formation and structure of [3]pseudorotaxanes
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2472
_journal_paper_doi               10.1039/b9nj00414a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety
'2 (C24 H32 O8), C14 H18 N2, 2 (F6 P), 0.58 (H2 O)'
_chemical_formula_sum            'C62 H83.16 F12 N2 O16.58 P2'
_chemical_formula_weight         1411.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7147(17)
_cell_length_b                   29.563(4)
_cell_length_c                   16.500(2)
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.37
_cell_volume                     6689.9(15)
_computing_cell_refinement       'Bruker SAINT'
_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      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            107705
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_correction_T_min  0.7326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3196.8
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          1.20
_exptl_crystal_size_min          0.80
_refine_diff_density_max         1.794
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1086P)²+10.6199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2004
_reflns_number_gt                7319
_reflns_number_total             8182
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b9nj00414a.txt
_cod_data_source_block           fma19
_cod_original_cell_volume        6689.8(14)
_cod_original_formula_sum        'C62 H83.16 N2 O16.58 F12 P2'
_cod_database_code               7051755
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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 0.78697(14) 0.13899(7) 0.21001(12) 0.0192(4) Uani 1 1 d . . .
H1 H 0.7458 0.1533 0.1715 0.023 Uiso 1 1 calc R . .
C2 C 0.88630(14) 0.13799(7) 0.19746(12) 0.0186(4) Uani 1 1 d . . .
H2 H 0.9135 0.1506 0.1495 0.022 Uiso 1 1 calc R . .
C3 C 0.94638(13) 0.11838(6) 0.25559(12) 0.0157(4) Uani 1 1 d . . .
C4 C 0.90435(14) 0.09958(7) 0.32470(12) 0.0195(4) Uani 1 1 d . . .
H4 H 0.9442 0.0864 0.3654 0.023 Uiso 1 1 calc R . .
C5 C 0.80443(14) 0.10036(7) 0.33337(12) 0.0199(4) Uani 1 1 d . . .
H5 H 0.7752 0.0871 0.3798 0.024 Uiso 1 1 calc R . .
N N 0.74799(12) 0.11980(5) 0.27644(11) 0.0172(3) Uani 1 1 d . . .
C6 C 0.64001(14) 0.12090(7) 0.28825(14) 0.0221(4) Uani 1 1 d . . .
H6A H 0.6193 0.0942 0.3201 0.027 Uiso 1 1 calc R . .
H6B H 0.6071 0.1197 0.2349 0.027 Uiso 1 1 calc R . .
C7 C 0.61057(15) 0.16366(7) 0.33229(13) 0.0234(4) Uani 1 1 d . . .
H7A H 0.6437 0.1649 0.3849 0.035 Uiso 1 1 calc R . .
H7B H 0.5398 0.1637 0.3407 0.035 Uiso 1 1 calc R . .
H7C H 0.6291 0.1900 0.2998 0.035 Uiso 1 1 calc R . .
C8 C 0.73182(16) 0.06425(7) 0.07907(14) 0.0238(4) Uani 1 1 d . . .
C9 C 0.79162(18) 0.07259(8) 0.01272(15) 0.0304(5) Uani 1 1 d . . .
H9 H 0.7698 0.0919 -0.0296 0.037 Uiso 1 1 calc R . .
C10 C 0.8839(2) 0.05264(9) 0.00815(16) 0.0358(6) Uani 1 1 d . . .
H10 H 0.9250 0.0587 -0.0369 0.043 Uiso 1 1 calc R . .
C11 C 0.91543(18) 0.02416(9) 0.06900(17) 0.0353(5) Uani 1 1 d . . .
H11 H 0.9784 0.0109 0.0658 0.042 Uiso 1 1 calc R . .
C12 C 0.85540(17) 0.01465(8) 0.13517(15) 0.0290(5) Uani 1 1 d . . .
H12 H 0.8771 -0.0054 0.1764 0.035 Uiso 1 1 calc R . .
C13 C 0.76375(16) 0.03458(7) 0.14063(13) 0.0233(4) Uani 1 1 d . . .
O1 O 0.70014(12) 0.02732(5) 0.20326(10) 0.0257(3) Uani 1 1 d . . .
C14 C 0.72233(19) -0.01038(7) 0.25535(15) 0.0290(5) Uani 1 1 d . . .
H14A H 0.7881 -0.0066 0.2791 0.035 Uiso 1 1 calc R . .
H14B H 0.7213 -0.0389 0.2239 0.035 Uiso 1 1 calc R . .
C15 C 0.64702(18) -0.01210(7) 0.32151(15) 0.0288(5) Uani 1 1 d . . .
H15A H 0.5818 -0.0050 0.2991 0.035 Uiso 1 1 calc R . .
H15B H 0.6448 -0.0428 0.3455 0.035 Uiso 1 1 calc R . .
O2 O 0.67290(11) 0.02026(5) 0.38195(10) 0.0247(3) Uani 1 1 d . . .
C16 C 0.60760(16) 0.02008(7) 0.44846(14) 0.0262(5) Uani 1 1 d . . .
H16A H 0.5979 -0.0113 0.4680 0.031 Uiso 1 1 calc R . .
H16B H 0.5436 0.0323 0.4315 0.031 Uiso 1 1 calc R . .
C17 C 0.64957(18) 0.04869(8) 0.51513(14) 0.0280(5) Uani 1 1 d . . .
H17A H 0.6091 0.0459 0.5646 0.034 Uiso 1 1 calc R . .
H17B H 0.7164 0.0384 0.5282 0.034 Uiso 1 1 calc R . .
O3 O 0.65150(12) 0.09476(5) 0.48851(9) 0.0242(3) Uani 1 1 d . . .
C18 C 0.68613(19) 0.12519(8) 0.54912(14) 0.0300(5) Uani 1 1 d . . .
H18A H 0.6723 0.1123 0.6033 0.036 Uiso 1 1 calc R . .
H18B H 0.6501 0.1541 0.5446 0.036 Uiso 1 1 calc R . .
C19 C 0.79413(19) 0.13455(8) 0.54227(14) 0.0293(5) Uani 1 1 d . . .
H19A H 0.8180 0.1497 0.5920 0.035 Uiso 1 1 calc R . .
H19B H 0.8305 0.1059 0.5353 0.035 Uiso 1 1 calc R . .
O4 O 0.80855(11) 0.16333(5) 0.47300(9) 0.0239(3) Uani 1 1 d . . .
C20 C 0.89942(15) 0.18177(7) 0.46405(12) 0.0212(4) Uani 1 1 d . . .
C21 C 0.97957(17) 0.17069(8) 0.51135(13) 0.0258(4) Uani 1 1 d . . .
H21 H 0.9743 0.1475 0.5510 0.031 Uiso 1 1 calc R . .
C22 C 1.06808(17) 0.19340(8) 0.50094(14) 0.0284(5) Uani 1 1 d . . .
H22 H 1.1226 0.1859 0.5339 0.034 Uiso 1 1 calc R . .
C23 C 1.07618(16) 0.22678(8) 0.44266(15) 0.0278(5) Uani 1 1 d . . .
H23 H 1.1361 0.2424 0.4360 0.033 Uiso 1 1 calc R . .
C24 C 0.99648(16) 0.23760(7) 0.39355(13) 0.0237(4) Uani 1 1 d . . .
H24 H 1.0028 0.2603 0.3531 0.028 Uiso 1 1 calc R . .
C25 C 0.90812(15) 0.21540(7) 0.40348(12) 0.0201(4) Uani 1 1 d . . .
O5 O 0.82546(11) 0.22434(5) 0.35998(9) 0.0228(3) Uani 1 1 d . . .
C26 C 0.83015(17) 0.26353(7) 0.30833(13) 0.0247(4) Uani 1 1 d . . .
H26A H 0.8781 0.2584 0.2645 0.030 Uiso 1 1 calc R . .
H26B H 0.8515 0.2901 0.3402 0.030 Uiso 1 1 calc R . .
C27 C 0.73097(17) 0.27236(7) 0.27237(13) 0.0256(4) Uani 1 1 d . . .
H27A H 0.6800 0.2675 0.3139 0.031 Uiso 1 1 calc R . .
H27B H 0.7268 0.3041 0.2538 0.031 Uiso 1 1 calc R . .
O6 O 0.71547(11) 0.24251(5) 0.20563(9) 0.0222(3) Uani 1 1 d . . .
C28 C 0.62368(15) 0.25046(7) 0.16786(13) 0.0226(4) Uani 1 1 d . . .
H28A H 0.6134 0.2834 0.1610 0.027 Uiso 1 1 calc R . .
H28B H 0.5706 0.2385 0.2024 0.027 Uiso 1 1 calc R . .
C29 C 0.62161(15) 0.22758(7) 0.08662(13) 0.0208(4) Uani 1 1 d . . .
H29A H 0.5625 0.2370 0.0566 0.025 Uiso 1 1 calc R . .
H29B H 0.6794 0.2368 0.0547 0.025 Uiso 1 1 calc R . .
O7 O 0.62143(10) 0.17952(5) 0.09640(9) 0.0195(3) Uani 1 1 d . . .
C30 C 0.63395(17) 0.15713(7) 0.02070(13) 0.0246(4) Uani 1 1 d . . .
H30A H 0.7038 0.1573 0.0055 0.030 Uiso 1 1 calc R . .
H30B H 0.5970 0.1733 -0.0219 0.030 Uiso 1 1 calc R . .
C31 C 0.59817(17) 0.10889(8) 0.02660(14) 0.0259(4) Uani 1 1 d . . .
H31A H 0.5266 0.1093 0.0344 0.031 Uiso 1 1 calc R . .
H31B H 0.6114 0.0935 -0.0256 0.031 Uiso 1 1 calc R . .
O8 O 0.64111(11) 0.08272(5) 0.09065(10) 0.0248(3) Uani 1 1 d . . .
P1 P 0.0000 0.37482(3) 0.2500 0.0259(2) Uani 1 2 d S . .
F1 F -0.0464(2) 0.41461(7) 0.19810(15) 0.0752(8) Uani 1 1 d . . .
F2 F -0.0464(2) 0.33510(7) 0.19889(17) 0.0813(8) Uani 1 1 d . . .
F3 F 0.0912(3) 0.37486(10) 0.1936(3) 0.1421(19) Uani 1 1 d . . .
P2 P 0.51681(18) 0.39857(4) 0.2562(3) 0.0345(6) Uani 0.50 1 d P . .
F4 F 0.4195(7) 0.3960(4) 0.3129(6) 0.071(2) Uani 0.50 1 d P . .
F5 F 0.5415(4) 0.44757(17) 0.2903(4) 0.0702(17) Uani 0.50 1 d P . .
F6 F 0.5758(4) 0.3771(2) 0.3297(3) 0.0851(17) Uani 0.50 1 d P . .
F7 F 0.4946(7) 0.34969(16) 0.2234(3) 0.098(3) Uani 0.50 1 d P . .
F8 F 0.4600(5) 0.4215(3) 0.1849(4) 0.108(3) Uani 0.50 1 d P . .
F9 F 0.6128(7) 0.4016(3) 0.2075(5) 0.066(2) Uani 0.50 1 d P . .
O9 O 0.2668(6) 0.3714(3) 0.1448(5) 0.053(3) Uani 0.288(9) 1 d P . .
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
_geom_angle_publ_flag
N C1 C2 120.42(18) . . ?
N C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C1 C2 C3 119.40(18) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.04(17) . . ?
C2 C3 C3 120.13(19) . 3_755 ?
C4 C3 C3 120.8(2) . 3_755 ?
C5 C4 C3 119.32(18) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N C5 C4 120.44(18) . . ?
N C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 N C5 121.35(17) . . ?
C1 N C6 119.41(17) . . ?
C5 N C6 119.23(17) . . ?
N C6 C7 110.21(17) . . ?
N C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O8 C8 C9 125.0(2) . . ?
O8 C8 C13 115.37(19) . . ?
C9 C8 C13 119.6(2) . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
O1 C13 C12 123.9(2) . . ?
O1 C13 C8 116.28(19) . . ?
C12 C13 C8 119.8(2) . . ?
C13 O1 C14 115.92(17) . . ?
O1 C14 C15 108.32(18) . . ?
O1 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
O1 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
O2 C15 C14 108.30(18) . . ?
O2 C15 H15A 110.0 . . ?
C14 C15 H15A 110.0 . . ?
O2 C15 H15B 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C16 O2 C15 112.44(17) . . ?
O2 C16 C17 108.84(18) . . ?
O2 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
O2 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O3 C17 C16 108.55(18) . . ?
O3 C17 H17A 110.0 . . ?
C16 C17 H17A 110.0 . . ?
O3 C17 H17B 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C18 O3 C17 113.03(17) . . ?
O3 C18 C19 112.92(19) . . ?
O3 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
O3 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O4 C19 C18 107.61(19) . . ?
O4 C19 H19A 110.2 . . ?
C18 C19 H19A 110.2 . . ?
O4 C19 H19B 110.2 . . ?
C18 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C20 O4 C19 116.53(17) . . ?
O4 C20 C21 124.53(19) . . ?
O4 C20 C25 115.67(18) . . ?
C21 C20 C25 119.8(2) . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O5 C25 C24 124.78(19) . . ?
O5 C25 C20 115.89(18) . . ?
C24 C25 C20 119.3(2) . . ?
C25 O5 C26 115.42(16) . . ?
O5 C26 C27 109.41(17) . . ?
O5 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
O5 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
O6 C27 C26 109.34(18) . . ?
O6 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
O6 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C28 O6 C27 111.54(16) . . ?
O6 C28 C29 109.45(17) . . ?
O6 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
O6 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
O7 C29 C28 110.29(16) . . ?
O7 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
O7 C29 H29B 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C30 O7 C29 111.26(15) . . ?
O7 C30 C31 110.05(17) . . ?
O7 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
O7 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
O8 C31 C30 115.00(18) . . ?
O8 C31 H31A 108.5 . . ?
C30 C31 H31A 108.5 . . ?
O8 C31 H31B 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C8 O8 C31 118.94(17) . . ?
F3 P1 F3 179.9(2) 3 . ?
F3 P1 F2 89.79(19) 3 . ?
F3 P1 F2 90.3(2) . . ?
F3 P1 F2 90.3(2) 3 3 ?
F3 P1 F2 89.79(19) . 3 ?
F2 P1 F2 83.95(19) . 3 ?
F3 P1 F1 89.96(19) 3 3 ?
F3 P1 F1 90.0(2) . 3 ?
F2 P1 F1 179.65(16) . 3 ?
F2 P1 F1 95.82(13) 3 3 ?
F3 P1 F1 90.0(2) 3 . ?
F3 P1 F1 89.96(19) . . ?
F2 P1 F1 95.82(13) . . ?
F2 P1 F1 179.65(16) 3 . ?
F1 P1 F1 84.42(16) 3 . ?
F9 P2 F8 90.5(5) . . ?
F9 P2 F7 92.3(4) . . ?
F8 P2 F7 92.4(5) . . ?
F9 P2 F6 89.2(4) . . ?
F8 P2 F6 177.8(5) . . ?
F7 P2 F6 89.7(4) . . ?
F9 P2 F5 87.1(4) . . ?
F8 P2 F5 88.7(5) . . ?
F7 P2 F5 178.7(5) . . ?
F6 P2 F5 89.2(4) . . ?
F9 P2 F4 176.3(6) . . ?
F8 P2 F4 92.5(4) . . ?
F7 P2 F4 89.8(5) . . ?
F6 P2 F4 87.8(4) . . ?
F5 P2 F4 90.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N 1.345(3) . ?
C1 C2 1.378(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(3) . ?
C3 C3 1.482(4) 3_755 ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 N 1.346(3) . ?
C5 H5 0.9500 . ?
N C6 1.494(2) . ?
C6 C7 1.513(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 O8 1.372(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.412(3) . ?
C9 C10 1.399(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 O1 1.369(3) . ?
O1 C14 1.440(3) . ?
C14 C15 1.504(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O2 1.427(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O2 C16 1.417(3) . ?
C16 C17 1.502(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O3 1.431(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O3 C18 1.427(3) . ?
C18 C19 1.511(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O4 1.438(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O4 C20 1.368(3) . ?
C20 C21 1.387(3) . ?
C20 C25 1.415(3) . ?
C21 C22 1.398(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 O5 1.368(3) . ?
O5 C26 1.440(2) . ?
C26 C27 1.507(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O6 1.427(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O6 C28 1.424(2) . ?
C28 C29 1.502(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O7 1.430(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O7 C30 1.424(3) . ?
C30 C31 1.511(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O8 1.436(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
P1 F3 1.559(3) 3 ?
P1 F3 1.559(3) . ?
P1 F2 1.579(2) . ?
P1 F2 1.579(2) 3 ?
P1 F1 1.588(2) 3 ?
P1 F1 1.588(2) . ?
P2 F9 1.545(10) . ?
P2 F8 1.565(6) . ?
P2 F7 1.573(5) . ?
P2 F6 1.589(6) . ?
P2 F5 1.590(5) . ?
P2 F4 1.631(10) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N C1 C2 C3 -2.3(3) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 C3 -177.93(16) . . . 3_755 ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C3 C4 C5 179.65(16) 3_755 . . . ?
C3 C4 C5 N -1.2(3) . . . . ?
C2 C1 N C5 2.0(3) . . . . ?
C2 C1 N C6 -179.36(18) . . . . ?
C4 C5 N C1 -0.2(3) . . . . ?
C4 C5 N C6 -178.85(19) . . . . ?
C1 N C6 C7 -88.3(2) . . . . ?
C5 N C6 C7 90.4(2) . . . . ?
O8 C8 C9 C10 178.5(2) . . . . ?
C13 C8 C9 C10 -1.7(3) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 C12 C13 O1 -179.9(2) . . . . ?
C11 C12 C13 C8 0.2(3) . . . . ?
O8 C8 C13 O1 1.0(3) . . . . ?
C9 C8 C13 O1 -178.7(2) . . . . ?
O8 C8 C13 C12 -178.99(19) . . . . ?
C9 C8 C13 C12 1.2(3) . . . . ?
C12 C13 O1 C14 -14.0(3) . . . . ?
C8 C13 O1 C14 165.97(19) . . . . ?
C13 O1 C14 C15 178.20(18) . . . . ?
O1 C14 C15 O2 -80.6(2) . . . . ?
C14 C15 O2 C16 -178.03(18) . . . . ?
C15 O2 C16 C17 169.97(18) . . . . ?
O2 C16 C17 O3 66.6(2) . . . . ?
C16 C17 O3 C18 177.27(18) . . . . ?
C17 O3 C18 C19 94.3(2) . . . . ?
O3 C18 C19 O4 73.0(2) . . . . ?
C18 C19 O4 C20 169.59(18) . . . . ?
C19 O4 C20 C21 7.4(3) . . . . ?
C19 O4 C20 C25 -170.37(18) . . . . ?
O4 C20 C21 C22 -176.02(19) . . . . ?
C25 C20 C21 C22 1.7(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 O5 178.25(19) . . . . ?
C23 C24 C25 C20 0.2(3) . . . . ?
O4 C20 C25 O5 -1.8(3) . . . . ?
C21 C20 C25 O5 -179.70(18) . . . . ?
O4 C20 C25 C24 176.44(18) . . . . ?
C21 C20 C25 C24 -1.5(3) . . . . ?
C24 C25 O5 C26 -8.2(3) . . . . ?
C20 C25 O5 C26 169.93(18) . . . . ?
C25 O5 C26 C27 -173.19(17) . . . . ?
O5 C26 C27 O6 -79.8(2) . . . . ?
C26 C27 O6 C28 -178.21(17) . . . . ?
C27 O6 C28 C29 165.17(17) . . . . ?
O6 C28 C29 O7 68.3(2) . . . . ?
C28 C29 O7 C30 -171.41(17) . . . . ?
C29 O7 C30 C31 -159.70(17) . . . . ?
O7 C30 C31 O8 -54.8(2) . . . . ?
C9 C8 O8 C31 7.2(3) . . . . ?
C13 C8 O8 C31 -172.59(18) . . . . ?
C30 C31 O8 C8 -80.4(2) . . . . ?
