#------------------------------------------------------------------------------
#$Date: 2018-09-03 19:38:49 +0300 (Mon, 03 Sep 2018) $
#$Revision: 210357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/17/7051756.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_7051756
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
'C16 H18 N2, 2 (C24 H32 O8), 2 (F6 P), 2 (C3 H6 O), 0.25(C2 H3 N), 0.25(H2 O)'
_chemical_formula_sum            'C70.5 H95.25 F12 N2.25 O18.25 P2'
_chemical_formula_weight         1556.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.301(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1988(10)
_cell_length_b                   32.459(2)
_cell_length_c                   16.0338(11)
_cell_measurement_reflns_used    7659
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.37
_cell_volume                     7329.7(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22023
_diffrn_reflns_theta_full        22.07
_diffrn_reflns_theta_max         22.07
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) for selected reflections was 0.043 before and 0.030 after
correction. The Ratio of minimum to maximum transmission is 0.789538.
The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0611
_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)+(0.0322P)²+35.7526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                4113
_reflns_number_total             4530
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b9nj00414a.txt
_cod_data_source_block           mjm263
_cod_depositor_comments
;

2018-09-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         6224.72
_cod_original_formula_moiety
'4 (C16 H18 N2), 8 (C24 H32 O8), 8 (F6 P), 8 (C3 H6 O), C2 H3 N, H2 O'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        7329.6(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C282 H381 N9 O73 F48 P8'
_cod_database_code               7051756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
N N 0.2256(2) 0.14125(9) 0.18807(17) 0.0219(7) Uani 1 1 d . . .
C1 C 0.1684(3) 0.10877(11) 0.1723(2) 0.0227(9) Uani 1 1 d . . .
H1 H 0.1898 0.0855 0.1442 0.027 Uiso 1 1 calc R . .
C2 C 0.0796(3) 0.10855(11) 0.1961(2) 0.0239(9) Uani 1 1 d . . .
H2 H 0.0399 0.0851 0.1853 0.029 Uiso 1 1 calc R . .
C3 C 0.0472(3) 0.14271(11) 0.2362(2) 0.0199(8) Uani 1 1 d . . .
C4 C 0.1067(3) 0.17639(11) 0.2496(2) 0.0225(9) Uani 1 1 d . . .
H4 H 0.0858 0.2005 0.2753 0.027 Uiso 1 1 calc R . .
C5 C 0.1958(3) 0.17483(11) 0.2259(2) 0.0234(9) Uani 1 1 d . . .
H5 H 0.2370 0.1978 0.2362 0.028 Uiso 1 1 calc R . .
C6 C 0.3229(3) 0.14004(12) 0.1649(2) 0.0278(9) Uani 1 1 d . . .
H6A H 0.3440 0.1110 0.1637 0.033 Uiso 1 1 calc R . .
H6B H 0.3661 0.1546 0.2085 0.033 Uiso 1 1 calc R . .
C7 C 0.3298(3) 0.15912(13) 0.0823(3) 0.0346(10) Uani 1 1 d . . .
H7 H 0.2967 0.1840 0.0678 0.042 Uiso 1 1 calc R . .
C8 C 0.3810(3) 0.14235(15) 0.0285(3) 0.0442(12) Uani 1 1 d . . .
H8A H 0.4144 0.1174 0.0424 0.053 Uiso 1 1 calc R . .
H8B H 0.3845 0.1551 -0.0243 0.053 Uiso 1 1 calc R . .
O1 O 0.09681(18) 0.18323(8) 0.02060(16) 0.0306(7) Uani 1 1 d . . .
C9 C 0.0394(3) 0.21240(12) 0.0496(2) 0.0282(10) Uani 1 1 d . . .
C10 C -0.0589(3) 0.21159(13) 0.0375(2) 0.0332(10) Uani 1 1 d . . .
H10 H -0.0911 0.1898 0.0062 0.040 Uiso 1 1 calc R . .
C11 C -0.1108(3) 0.24240(14) 0.0707(2) 0.0364(11) Uani 1 1 d . . .
H11 H -0.1782 0.2416 0.0620 0.044 Uiso 1 1 calc R . .
C12 C -0.0655(3) 0.27383(14) 0.1159(3) 0.0389(11) Uani 1 1 d . . .
H12 H -0.1012 0.2948 0.1390 0.047 Uiso 1 1 calc R . .
C13 C 0.0331(3) 0.27505(13) 0.1280(3) 0.0349(10) Uani 1 1 d . . .
H13 H 0.0645 0.2971 0.1589 0.042 Uiso 1 1 calc R . .
C14 C 0.0861(3) 0.24480(12) 0.0959(2) 0.0298(10) Uani 1 1 d . . .
O2 O 0.18344(18) 0.24358(8) 0.10491(16) 0.0316(7) Uani 1 1 d . . .
C15 C 0.2327(3) 0.27612(12) 0.1531(3) 0.0355(10) Uani 1 1 d . . .
H15A H 0.2122 0.2773 0.2098 0.043 Uiso 1 1 calc R . .
H15B H 0.2179 0.3029 0.1250 0.043 Uiso 1 1 calc R . .
C16 C 0.3370(3) 0.26803(12) 0.1602(3) 0.0349(10) Uani 1 1 d . . .
H16A H 0.3539 0.2607 0.1041 0.042 Uiso 1 1 calc R . .
H16B H 0.3716 0.2936 0.1787 0.042 Uiso 1 1 calc R . .
O3 O 0.36723(18) 0.23579(8) 0.21789(15) 0.0278(6) Uani 1 1 d . . .
C17 C 0.3902(3) 0.24929(12) 0.3034(2) 0.0314(10) Uani 1 1 d . . .
H17A H 0.3333 0.2614 0.3237 0.038 Uiso 1 1 calc R . .
H17B H 0.4402 0.2707 0.3067 0.038 Uiso 1 1 calc R . .
C18 C 0.4241(3) 0.21348(12) 0.3568(2) 0.0309(10) Uani 1 1 d . . .
H18A H 0.4737 0.1985 0.3308 0.037 Uiso 1 1 calc R . .
H18B H 0.4524 0.2233 0.4129 0.037 Uiso 1 1 calc R . .
O4 O 0.34720(18) 0.18649(8) 0.36562(15) 0.0302(7) Uani 1 1 d . . .
C19 C 0.3748(3) 0.15335(13) 0.4221(2) 0.0371(11) Uani 1 1 d . . .
H19A H 0.4051 0.1645 0.4765 0.044 Uiso 1 1 calc R . .
H19B H 0.4217 0.1357 0.3984 0.044 Uiso 1 1 calc R . .
C20 C 0.2902(3) 0.12840(13) 0.4360(2) 0.0353(10) Uani 1 1 d . . .
H20A H 0.3026 0.1137 0.4904 0.042 Uiso 1 1 calc R . .
H20B H 0.2349 0.1467 0.4382 0.042 Uiso 1 1 calc R . .
O5 O 0.2699(2) 0.09929(8) 0.36911(15) 0.0328(7) Uani 1 1 d . . .
C21 C 0.1988(3) 0.07156(12) 0.3773(2) 0.0312(10) Uani 1 1 d . . .
C22 C 0.1374(3) 0.07390(13) 0.4375(2) 0.0351(11) Uani 1 1 d . . .
H22 H 0.1442 0.0956 0.4777 0.042 Uiso 1 1 calc R . .
C23 C 0.0659(3) 0.04481(14) 0.4398(3) 0.0392(11) Uani 1 1 d . . .
H23 H 0.0246 0.0465 0.4819 0.047 Uiso 1 1 calc R . .
C24 C 0.0548(3) 0.01373(14) 0.3816(3) 0.0422(12) Uani 1 1 d . . .
H24 H 0.0046 -0.0056 0.3819 0.051 Uiso 1 1 calc R . .
C25 C 0.1180(3) 0.01069(13) 0.3217(3) 0.0399(11) Uani 1 1 d . . .
H25 H 0.1113 -0.0112 0.2820 0.048 Uiso 1 1 calc R . .
C26 C 0.1889(3) 0.03875(13) 0.3196(2) 0.0343(10) Uani 1 1 d . . .
O6 O 0.2544(2) 0.03818(8) 0.26334(17) 0.0373(7) Uani 1 1 d . . .
C27 C 0.2511(4) 0.00323(13) 0.2067(3) 0.0468(12) Uani 1 1 d . . .
H27A H 0.1870 0.0006 0.1747 0.056 Uiso 1 1 calc R . .
H27B H 0.2658 -0.0225 0.2389 0.056 Uiso 1 1 calc R . .
C28 C 0.3226(4) 0.01042(13) 0.1487(3) 0.0444(12) Uani 1 1 d . . .
H28A H 0.3843 0.0168 0.1821 0.053 Uiso 1 1 calc R . .
H28B H 0.3306 -0.0152 0.1169 0.053 Uiso 1 1 calc R . .
O7 O 0.29798(19) 0.04295(8) 0.09105(16) 0.0323(7) Uani 1 1 d . . .
C29 C 0.2363(3) 0.03110(13) 0.0185(3) 0.0413(11) Uani 1 1 d . . .
H29A H 0.1756 0.0209 0.0351 0.050 Uiso 1 1 calc R . .
H29B H 0.2655 0.0085 -0.0107 0.050 Uiso 1 1 calc R . .
C30 C 0.2176(3) 0.06688(13) -0.0395(2) 0.0388(11) Uani 1 1 d . . .
H30A H 0.2781 0.0811 -0.0455 0.047 Uiso 1 1 calc R . .
H30B H 0.1898 0.0571 -0.0957 0.047 Uiso 1 1 calc R . .
O8 O 0.1541(2) 0.09489(8) -0.00753(15) 0.0332(7) Uani 1 1 d . . .
C31 C 0.1209(3) 0.12538(13) -0.0672(2) 0.0355(10) Uani 1 1 d . . .
H31A H 0.0919 0.1119 -0.1197 0.043 Uiso 1 1 calc R . .
H31B H 0.1751 0.1422 -0.0807 0.043 Uiso 1 1 calc R . .
C32 C 0.0498(3) 0.15247(13) -0.0346(2) 0.0331(10) Uani 1 1 d . . .
H32A H 0.0104 0.1661 -0.0821 0.040 Uiso 1 1 calc R . .
H32B H 0.0074 0.1357 -0.0036 0.040 Uiso 1 1 calc R . .
P P 0.70385(9) 0.37859(3) 0.18347(7) 0.0366(3) Uani 1 1 d . . .
F1 F 0.78198(18) 0.40459(7) 0.14386(14) 0.0445(6) Uani 1 1 d . . .
F2 F 0.6251(2) 0.35256(8) 0.22234(16) 0.0610(8) Uani 1 1 d . . .
F3 F 0.6846(2) 0.35218(9) 0.09965(16) 0.0613(8) Uani 1 1 d . . .
F4 F 0.7828(2) 0.34637(9) 0.21961(19) 0.0719(9) Uani 1 1 d . . .
F5 F 0.7238(2) 0.40480(9) 0.26672(16) 0.0708(10) Uani 1 1 d . . .
F6 F 0.6251(2) 0.41036(10) 0.1455(2) 0.0711(9) Uani 1 1 d . . .
C33 C 0.0000 0.4199(3) 0.2500 0.124(5) Uani 1 2 d S . .
O9 O 0.0000 0.4558(3) 0.2500 0.166(4) Uani 1 2 d S . .
C34 C 0.0172(6) 0.3958(3) 0.1717(7) 0.151(4) Uani 1 1 d . . .
H34A H 0.0147 0.4147 0.1237 0.226 Uiso 1 1 calc R . .
H34B H -0.0319 0.3746 0.1599 0.226 Uiso 1 1 calc R . .
H34C H 0.0798 0.3827 0.1810 0.226 Uiso 1 1 calc R . .
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
C1 N C5 120.5(3) . . ?
C1 N C6 119.9(3) . . ?
C5 N C6 119.6(3) . . ?
N C1 C2 120.9(3) . . ?
N C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 118.2(3) . . ?
C4 C3 C3 121.2(2) . 2 ?
C2 C3 C3 120.6(2) . 2 ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N C5 C4 120.8(3) . . ?
N C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N C6 C7 112.7(3) . . ?
N C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
C9 O1 C32 116.0(3) . . ?
O1 C9 C10 125.0(4) . . ?
O1 C9 C14 115.8(3) . . ?
C10 C9 C14 119.2(4) . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
O2 C14 C13 124.9(4) . . ?
O2 C14 C9 115.9(4) . . ?
C13 C14 C9 119.2(4) . . ?
C14 O2 C15 116.8(3) . . ?
O2 C15 C16 108.8(3) . . ?
O2 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O2 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O3 C16 C15 113.1(3) . . ?
O3 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
O3 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 O3 C17 114.1(3) . . ?
O3 C17 C18 109.2(3) . . ?
O3 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
O3 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
O4 C18 C17 110.1(3) . . ?
O4 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
O4 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
C18 O4 C19 112.0(3) . . ?
O4 C19 C20 110.0(3) . . ?
O4 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
O4 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O5 C20 C19 109.7(3) . . ?
O5 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
O5 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 O5 C20 116.3(3) . . ?
O5 C21 C22 124.6(4) . . ?
O5 C21 C26 116.6(3) . . ?
C22 C21 C26 118.8(4) . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 O6 124.8(4) . . ?
C25 C26 C21 120.2(4) . . ?
O6 C26 C21 115.0(4) . . ?
C26 O6 C27 116.8(3) . . ?
O6 C27 C28 107.5(4) . . ?
O6 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
O6 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
O7 C28 C27 113.3(4) . . ?
O7 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
O7 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 O7 C29 114.1(3) . . ?
O7 C29 C30 110.0(3) . . ?
O7 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
O7 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O8 C30 C29 110.2(3) . . ?
O8 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
O8 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C31 O8 C30 112.0(3) . . ?
O8 C31 C32 111.0(3) . . ?
O8 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
O8 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O1 C32 C31 110.1(3) . . ?
O1 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
O1 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
F5 P F6 90.91(19) . . ?
F5 P F4 90.23(18) . . ?
F6 P F4 178.82(19) . . ?
F5 P F3 179.6(2) . . ?
F6 P F3 89.38(18) . . ?
F4 P F3 89.48(17) . . ?
F5 P F1 89.57(14) . . ?
F6 P F1 89.74(15) . . ?
F4 P F1 89.97(16) . . ?
F3 P F1 90.15(14) . . ?
F5 P F2 90.82(15) . . ?
F6 P F2 89.96(17) . . ?
F4 P F2 90.32(17) . . ?
F3 P F2 89.46(14) . . ?
F1 P F2 179.51(16) . . ?
O9 C33 C34 120.8(5) . 2 ?
O9 C33 C34 120.8(5) . . ?
C34 C33 C34 118.4(11) 2 . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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
N C1 1.335(5) . ?
N C5 1.342(5) . ?
N C6 1.476(5) . ?
C1 C2 1.363(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 C3 1.465(7) 2 ?
C4 C5 1.367(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.477(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.314(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
O1 C9 1.369(5) . ?
O1 C32 1.441(5) . ?
C9 C10 1.384(6) . ?
C9 C14 1.404(6) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.364(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 O2 1.372(5) . ?
O2 C15 1.437(5) . ?
C15 C16 1.494(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O3 1.426(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O3 C17 1.436(4) . ?
C17 C18 1.487(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O4 1.421(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O4 C19 1.429(5) . ?
C19 C20 1.488(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O5 1.431(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O5 C21 1.371(5) . ?
C21 C22 1.382(6) . ?
C21 C26 1.406(6) . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.361(6) . ?
C25 H25 0.9500 . ?
C26 O6 1.376(5) . ?
O6 C27 1.450(5) . ?
C27 C28 1.479(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O7 1.418(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O7 C29 1.418(5) . ?
C29 C30 1.490(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O8 1.421(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O8 C31 1.415(5) . ?
C31 C32 1.484(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
P F5 1.578(3) . ?
P F6 1.584(3) . ?
P F4 1.588(3) . ?
P F3 1.588(3) . ?
P F1 1.589(3) . ?
P F2 1.590(3) . ?
C33 O9 1.165(11) . ?
C33 C34 1.525(9) 2 ?
C33 C34 1.525(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N C1 C2 -1.7(5) . . . . ?
C6 N C1 C2 177.4(3) . . . . ?
N C1 C2 C3 0.9(5) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C3 C3 -178.7(4) . . . 2 ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C3 C3 C4 C5 177.6(4) 2 . . . ?
C1 N C5 C4 0.6(5) . . . . ?
C6 N C5 C4 -178.5(3) . . . . ?
C3 C4 C5 N 1.3(5) . . . . ?
C1 N C6 C7 95.6(4) . . . . ?
C5 N C6 C7 -85.3(4) . . . . ?
N C6 C7 C8 -138.3(4) . . . . ?
C32 O1 C9 C10 7.6(5) . . . . ?
C32 O1 C9 C14 -173.4(3) . . . . ?
O1 C9 C10 C11 178.9(3) . . . . ?
C14 C9 C10 C11 0.0(5) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C13 C14 O2 -179.9(4) . . . . ?
C12 C13 C14 C9 0.6(6) . . . . ?
O1 C9 C14 O2 1.2(5) . . . . ?
C10 C9 C14 O2 -179.8(3) . . . . ?
O1 C9 C14 C13 -179.2(3) . . . . ?
C10 C9 C14 C13 -0.2(5) . . . . ?
C13 C14 O2 C15 1.3(5) . . . . ?
C9 C14 O2 C15 -179.1(3) . . . . ?
C14 O2 C15 C16 176.5(3) . . . . ?
O2 C15 C16 O3 -74.6(4) . . . . ?
C15 C16 O3 C17 -87.4(4) . . . . ?
C16 O3 C17 C18 -177.9(3) . . . . ?
O3 C17 C18 O4 -71.0(4) . . . . ?
C17 C18 O4 C19 -175.2(3) . . . . ?
C18 O4 C19 C20 174.3(3) . . . . ?
O4 C19 C20 O5 83.0(4) . . . . ?
C19 C20 O5 C21 174.3(3) . . . . ?
C20 O5 C21 C22 10.4(5) . . . . ?
C20 O5 C21 C26 -169.7(3) . . . . ?
O5 C21 C22 C23 178.5(3) . . . . ?
C26 C21 C22 C23 -1.4(6) . . . . ?
C21 C22 C23 C24 -0.8(6) . . . . ?
C22 C23 C24 C25 2.2(6) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 O6 179.8(4) . . . . ?
C24 C25 C26 C21 -0.7(6) . . . . ?
O5 C21 C26 C25 -177.7(3) . . . . ?
C22 C21 C26 C25 2.1(6) . . . . ?
O5 C21 C26 O6 1.8(5) . . . . ?
C22 C21 C26 O6 -178.3(3) . . . . ?
C25 C26 O6 C27 -4.9(6) . . . . ?
C21 C26 O6 C27 175.6(3) . . . . ?
C26 O6 C27 C28 176.2(3) . . . . ?
O6 C27 C28 O7 -69.5(5) . . . . ?
C27 C28 O7 C29 -83.8(4) . . . . ?
C28 O7 C29 C30 -177.9(3) . . . . ?
O7 C29 C30 O8 -74.7(4) . . . . ?
C29 C30 O8 C31 -169.3(3) . . . . ?
C30 O8 C31 C32 176.1(3) . . . . ?
C9 O1 C32 C31 174.7(3) . . . . ?
O8 C31 C32 O1 80.6(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.756 284 76 '2 (C3 H6 O), 0.5 (C2 H3 N), 0.5 (H2 O)'
2 0.500 0.000 0.884 284 76 '2 (C3 H6 O), 0.5 (C2 H3 N), 0.5 (H2 O)'
