#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/15/2201531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201531
loop_
_publ_author_name
'T. Ravishankar'
'K. Chinnakali'
'K. Srinivasan'
'P. Rajakumar'
'Anwar Usman'
'Hoong-Kun Fun'
_publ_section_title
;
 cyclo-Bis(paraquat-m-terphenylene)
 tetrakis(hexafluorophosphate) tetrahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1356
_journal_page_last               o1358
_journal_paper_doi               10.1107/S1600536802020068
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C60 H48 N4 1+, 4P1 F6 1-, 4H2 O'
_chemical_formula_moiety         'C60 H48 N4 1+, 4F6 P 1-, 4H2 O'
_chemical_formula_sum            'C60 H56 F24 N4 O4 P4'
_chemical_formula_weight         1476.97
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.0890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.76690(10)
_cell_length_b                   16.0300(2)
_cell_length_c                   18.4544(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.46
_cell_volume                     3126.27(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_sigmaI/netI    0.1461
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18437
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_correction_T_min  0.8962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.577
_refine_ls_extinction_coef       0.0050(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7565
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0121P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                4043
_reflns_number_total             7566
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na6177.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201531
_cod_database_fobs_code          2201531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
P1 0.12774(8) 0.57455(5) 0.16459(5) 0.0358(2) Uani d . 1 . . P
P2 -0.18831(7) 0.08421(5) 0.00478(4) 0.02685(19) Uani d . 1 . . P
F1 0.0405(2) 0.63028(14) 0.18874(15) 0.0830(8) Uani d . 1 . . F
F2 0.0280(2) 0.57778(13) 0.07263(12) 0.0661(6) Uani d . 1 . . F
F3 0.21883(19) 0.51821(13) 0.14097(13) 0.0648(6) Uani d . 1 . . F
F4 0.2319(2) 0.56876(14) 0.25554(11) 0.0717(7) Uani d . 1 . . F
F5 0.19416(19) 0.65642(11) 0.15146(12) 0.0583(6) Uani d . 1 . . F
F6 0.06272(16) 0.49212(11) 0.17671(11) 0.0491(5) Uani d . 1 . . F
F7 -0.19394(16) 0.18290(11) 0.01615(11) 0.0469(5) Uani d . 1 . . F
F8 -0.06869(16) 0.09720(11) -0.01288(11) 0.0443(5) Uani d . 1 . . F
F9 -0.18191(16) -0.01376(10) -0.00559(10) 0.0439(5) Uani d . 1 . . F
F10 -0.30869(16) 0.07251(11) 0.02214(11) 0.0438(5) Uani d . 1 . . F
F11 -0.09707(17) 0.07557(11) 0.09880(10) 0.0458(5) Uani d . 1 . . F
F12 -0.27959(16) 0.09389(11) -0.08871(10) 0.0438(5) Uani d . 1 . . F
O1W 0.2339(3) 0.33865(18) 0.14669(17) 0.0710(8) Uani d D 1 . . O
H1W1 0.183(4) 0.322(2) 0.1007(13) 0.106 Uiso d D 1 . . H
H2W1 0.233(4) 0.3903(7) 0.139(2) 0.106 Uiso d D 1 . . H
O2W 0.0514(3) 0.26365(19) 0.0086(2) 0.0816(9) Uani d D 1 . . O
H1W2 0.005(4) 0.225(2) 0.009(3) 0.122 Uiso d D 1 . . H
H2W2 -0.002(4) 0.301(2) -0.012(3) 0.122 Uiso d D 1 . . H
N1 0.5285(2) 0.69532(14) 0.35766(13) 0.0270(5) Uani d . 1 . . N
N2 -0.0789(2) 0.86641(14) 0.19719(14) 0.0266(5) Uani d . 1 . . N
C1 0.3027(2) 0.17855(17) -0.11955(16) 0.0260(6) Uani d . 1 . . C
C2 0.4201(3) 0.17936(19) -0.11921(17) 0.0326(7) Uani d . 1 . . C
H2 0.4412 0.1368 -0.1453 0.039 Uiso calc R 1 . . H
C3 0.5066(3) 0.24130(19) -0.08136(17) 0.0328(7) Uani d . 1 . . C
H3 0.5851 0.2396 -0.0821 0.039 Uiso calc R 1 . . H
C4 0.4789(2) 0.30699(17) -0.04166(16) 0.0249(6) Uani d . 1 . . C
C5 0.3596(3) 0.30665(17) -0.04321(17) 0.0297(6) Uani d . 1 . . C
H5 0.3377 0.3498 -0.0181 0.036 Uiso calc R 1 . . H
C6 0.2726(3) 0.24401(18) -0.08107(17) 0.0313(7) Uani d . 1 . . C
H6 0.1937 0.2455 -0.0809 0.038 Uiso calc R 1 . . H
C7 0.5751(2) 0.37157(17) 0.00191(16) 0.0251(6) Uani d . 1 . . C
C8 0.6744(3) 0.38919(19) -0.01728(18) 0.0338(7) Uani d . 1 . . C
H8 0.6793 0.3614 -0.0601 0.041 Uiso calc R 1 . . H
C9 0.7657(3) 0.4470(2) 0.02590(18) 0.0366(7) Uani d . 1 . . C
H9 0.8314 0.4576 0.0121 0.044 Uiso calc R 1 . . H
C10 0.7603(3) 0.48925(18) 0.08945(18) 0.0330(7) Uani d . 1 . . C
H10 0.8222 0.5285 0.1178 0.040 Uiso calc R 1 . . H
C11 0.6632(2) 0.47384(16) 0.11185(16) 0.0262(6) Uani d . 1 . . C
C12 0.5718(2) 0.41520(16) 0.06669(16) 0.0247(6) Uani d . 1 . . C
H12 0.5057 0.4046 0.0802 0.030 Uiso calc R 1 . . H
C13 0.6593(2) 0.51759(16) 0.18131(16) 0.0248(6) Uani d . 1 . . C
C14 0.7663(3) 0.55611(19) 0.24060(18) 0.0353(7) Uani d . 1 . . C
H14 0.8424 0.5529 0.2368 0.042 Uiso calc R 1 . . H
C15 0.7629(3) 0.59849(19) 0.30430(18) 0.0354(7) Uani d . 1 . . C
H15 0.8357 0.6242 0.3421 0.042 Uiso calc R 1 . . H
C16 0.6523(2) 0.60307(17) 0.31243(16) 0.0270(6) Uani d . 1 . . C
C17 0.5454(3) 0.56397(19) 0.25548(17) 0.0328(7) Uani d . 1 . . C
H17 0.4702 0.5660 0.2606 0.039 Uiso calc R 1 . . H
C18 0.5491(3) 0.52196(18) 0.19122(17) 0.0302(7) Uani d . 1 . . C
H18 0.4762 0.4960 0.1538 0.036 Uiso calc R 1 . . H
C19 0.6496(3) 0.64937(19) 0.38273(17) 0.0331(7) Uani d . 1 . . C
H19A 0.6597 0.6101 0.4251 0.040 Uiso calc R 1 . . H
H19B 0.7196 0.6884 0.4042 0.040 Uiso calc R 1 . . H
C20 0.4477(3) 0.67449(18) 0.38806(16) 0.0296(6) Uani d . 1 . . C
H20 0.4709 0.6345 0.4285 0.036 Uiso calc R 1 . . H
C21 0.3316(3) 0.71164(17) 0.35996(16) 0.0289(6) Uani d . 1 . . C
H21 0.2764 0.6963 0.3814 0.035 Uiso calc R 1 . . H
C22 0.2951(2) 0.77166(16) 0.30027(15) 0.0224(6) Uani d . 1 . . C
C23 0.3830(2) 0.79395(17) 0.27179(17) 0.0286(6) Uani d . 1 . . C
H23 0.3630 0.8351 0.2325 0.034 Uiso calc R 1 . . H
C24 0.4979(3) 0.75561(18) 0.30133(17) 0.0315(7) Uani d . 1 . . C
H24 0.5561 0.7713 0.2824 0.038 Uiso calc R 1 . . H
C25 0.1658(2) 0.80767(16) 0.26569(16) 0.0230(6) Uani d . 1 . . C
C26 0.0868(3) 0.79645(19) 0.30271(18) 0.0348(7) Uani d . 1 . . C
H26 0.1168 0.7689 0.3520 0.042 Uiso calc R 1 . . H
C27 -0.0347(3) 0.82553(19) 0.26744(18) 0.0356(7) Uani d . 1 . . C
H27 -0.0871 0.8168 0.2925 0.043 Uiso calc R 1 . . H
C28 -0.0043(3) 0.88032(18) 0.16074(18) 0.0322(7) Uani d . 1 . . C
H28 -0.0355 0.9097 0.1124 0.039 Uiso calc R 1 . . H
C29 0.1177(3) 0.85160(18) 0.19426(17) 0.0325(7) Uani d . 1 . . C
H29 0.1687 0.8619 0.1685 0.039 Uiso calc R 1 . . H
C30 -0.2132(2) 0.89381(18) 0.15814(18) 0.0333(7) Uani d . 1 . . C
H30A -0.2243 0.9352 0.1172 0.040 Uiso calc R 1 . . H
H30B -0.2342 0.9198 0.1982 0.040 Uiso calc R 1 . . H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1 P1 F2 . . 90.94(13) ?
F1 P1 F4 . . 91.76(14) ?
F2 P1 F4 . . 177.30(14) ?
F1 P1 F6 . . 91.03(11) ?
F2 P1 F6 . . 90.11(10) ?
F4 P1 F6 . . 89.91(11) ?
F1 P1 F5 . . 90.01(12) ?
F2 P1 F5 . . 89.56(11) ?
F4 P1 F5 . . 90.37(11) ?
F6 P1 F5 . . 178.92(12) ?
F1 P1 F3 . . 179.12(14) ?
F2 P1 F3 . . 89.78(12) ?
F4 P1 F3 . . 87.52(13) ?
F6 P1 F3 . . 89.46(11) ?
F5 P1 F3 . . 89.50(11) ?
F9 P2 F12 . . 90.63(10) ?
F9 P2 F8 . . 90.67(10) ?
F12 P2 F8 . . 90.07(9) ?
F9 P2 F10 . . 90.07(10) ?
F12 P2 F10 . . 89.63(9) ?
F8 P2 F10 . . 179.21(11) ?
F9 P2 F11 . . 90.02(10) ?
F12 P2 F11 . . 179.34(11) ?
F8 P2 F11 . . 90.08(10) ?
F10 P2 F11 . . 90.21(9) ?
F9 P2 F7 . . 179.45(12) ?
F12 P2 F7 . . 89.92(10) ?
F8 P2 F7 . . 89.36(9) ?
F10 P2 F7 . . 89.90(9) ?
F11 P2 F7 . . 89.43(10) ?
H1W1 O1W H2W1 . . 100.8(15) ?
H1W2 O2W H2W2 . . 100(5) ?
C20 N1 C24 . . 120.2(2) ?
C20 N1 C19 . . 120.4(2) ?
C24 N1 C19 . . 119.3(2) ?
C27 N2 C28 . . 120.5(2) ?
C27 N2 C30 . . 119.5(2) ?
C28 N2 C30 . . 120.0(2) ?
C2 C1 C6 . . 117.9(3) ?
C2 C1 C30 . 3_565 119.8(2) ?
C6 C1 C30 . 3_565 122.3(2) ?
C3 C2 C1 . . 121.8(3) ?
C3 C2 H2 . . 119.1 ?
C1 C2 H2 . . 119.1 ?
C2 C3 C4 . . 121.3(3) ?
C2 C3 H3 . . 119.4 ?
C4 C3 H3 . . 119.4 ?
C5 C4 C3 . . 116.8(3) ?
C5 C4 C7 . . 122.4(2) ?
C3 C4 C7 . . 120.7(2) ?
C6 C5 C4 . . 121.9(3) ?
C6 C5 H5 . . 119.0 ?
C4 C5 H5 . . 119.0 ?
C5 C6 C1 . . 120.3(2) ?
C5 C6 H6 . . 119.8 ?
C1 C6 H6 . . 119.8 ?
C8 C7 C12 . . 117.2(3) ?
C8 C7 C4 . . 122.0(2) ?
C12 C7 C4 . . 120.7(2) ?
C9 C8 C7 . . 121.2(3) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C8 C9 C10 . . 120.5(3) ?
C8 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C9 C10 C11 . . 120.9(3) ?
C9 C10 H10 . . 119.6 ?
C11 C10 H10 . . 119.6 ?
C12 C11 C10 . . 117.3(3) ?
C12 C11 C13 . . 121.8(2) ?
C10 C11 C13 . . 120.9(3) ?
C11 C12 C7 . . 122.9(2) ?
C11 C12 H12 . . 118.6 ?
C7 C12 H12 . . 118.6 ?
C18 C13 C14 . . 116.5(2) ?
C18 C13 C11 . . 121.7(2) ?
C14 C13 C11 . . 121.8(2) ?
C15 C14 C13 . . 122.2(3) ?
C15 C14 H14 . . 118.9 ?
C13 C14 H14 . . 118.9 ?
C14 C15 C16 . . 120.3(3) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C15 C16 C17 . . 118.7(3) ?
C15 C16 C19 . . 120.0(2) ?
C17 C16 C19 . . 121.3(2) ?
C18 C17 C16 . . 120.7(3) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C17 C18 C13 . . 121.4(3) ?
C17 C18 H18 . . 119.3 ?
C13 C18 H18 . . 119.3 ?
N1 C19 C16 . . 110.9(2) yes
N1 C19 H19A . . 109.5 ?
C16 C19 H19A . . 109.5 ?
N1 C19 H19B . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 108.0 ?
N1 C20 C21 . . 120.5(3) ?
N1 C20 H20 . . 119.8 ?
C21 C20 H20 . . 119.8 ?
C20 C21 C22 . . 121.0(3) ?
C20 C21 H21 . . 119.5 ?
C22 C21 H21 . . 119.5 ?
C21 C22 C23 . . 117.1(2) ?
C21 C22 C25 . . 121.0(2) ?
C23 C22 C25 . . 121.8(2) ?
C24 C23 C22 . . 120.2(3) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
N1 C24 C23 . . 120.9(3) ?
N1 C24 H24 . . 119.5 ?
C23 C24 H24 . . 119.5 ?
C29 C25 C26 . . 117.1(2) ?
C29 C25 C22 . . 121.5(2) ?
C26 C25 C22 . . 121.4(2) ?
C27 C26 C25 . . 120.6(3) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
N2 C27 C26 . . 120.6(3) ?
N2 C27 H27 . . 119.7 ?
C26 C27 H27 . . 119.7 ?
N2 C28 C29 . . 120.4(3) ?
N2 C28 H28 . . 119.8 ?
C29 C28 H28 . . 119.8 ?
C28 C29 C25 . . 120.9(3) ?
C28 C29 H29 . . 119.6 ?
C25 C29 H29 . . 119.6 ?
N2 C30 C1 . 3_565 111.8(2) yes
N2 C30 H30A . . 109.2 ?
C1 C30 H30A 3_565 . 109.2 ?
N2 C30 H30B . . 109.2 ?
C1 C30 H30B 3_565 . 109.2 ?
H30A C30 H30B . . 107.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 F1 . 1.566(2) ?
P1 F2 . 1.584(2) ?
P1 F4 . 1.587(2) ?
P1 F6 . 1.5912(18) ?
P1 F5 . 1.5995(18) ?
P1 F3 . 1.602(2) ?
P2 F9 . 1.5880(18) ?
P2 F12 . 1.5889(17) ?
P2 F8 . 1.5920(16) ?
P2 F10 . 1.5948(16) ?
P2 F11 . 1.5950(17) ?
P2 F7 . 1.6010(18) ?
O1W H1W1 . 0.84(2) ?
O1W H2W1 . 0.840(10) ?
O2W H1W2 . 0.83(4) ?
O2W H2W2 . 0.83(4) ?
N1 C20 . 1.341(3) yes
N1 C24 . 1.347(3) yes
N1 C19 . 1.486(3) yes
N2 C27 . 1.337(3) yes
N2 C28 . 1.339(3) yes
N2 C30 . 1.486(3) yes
C1 C2 . 1.379(4) ?
C1 C6 . 1.397(4) ?
C1 C30 3_565 1.517(4) ?
C2 C3 . 1.373(4) ?
C2 H2 . 0.93 ?
C3 C4 . 1.400(4) ?
C3 H3 . 0.93 ?
C4 C5 . 1.392(3) ?
C4 C7 . 1.483(4) yes
C5 C6 . 1.384(4) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 C8 . 1.392(3) ?
C7 C12 . 1.400(4) ?
C8 C9 . 1.376(4) ?
C8 H8 . 0.93 ?
C9 C10 . 1.379(4) ?
C9 H9 . 0.93 ?
C10 C11 . 1.397(3) ?
C10 H10 . 0.93 ?
C11 C12 . 1.396(4) ?
C11 C13 . 1.480(4) yes
C12 H12 . 0.93 ?
C13 C18 . 1.389(3) ?
C13 C14 . 1.397(4) ?
C14 C15 . 1.374(4) ?
C14 H14 . 0.93 ?
C15 C16 . 1.375(4) ?
C15 H15 . 0.93 ?
C16 C17 . 1.385(4) ?
C16 C19 . 1.507(4) ?
C17 C18 . 1.381(4) ?
C17 H17 . 0.93 ?
C18 H18 . 0.93 ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C20 C21 . 1.366(4) ?
C20 H20 . 0.93 ?
C21 C22 . 1.381(4) ?
C21 H21 . 0.93 ?
C22 C23 . 1.397(3) ?
C22 C25 . 1.484(4) yes
C23 C24 . 1.362(4) ?
C23 H23 . 0.93 ?
C24 H24 . 0.93 ?
C25 C29 . 1.378(4) ?
C25 C26 . 1.386(3) ?
C26 C27 . 1.366(4) ?
C26 H26 . 0.93 ?
C27 H27 . 0.93 ?
C28 C29 . 1.369(4) ?
C28 H28 . 0.93 ?
C29 H29 . 0.93 ?
C30 C1 3_565 1.517(4) ?
C30 H30A . 0.97 ?
C30 H30B . 0.97 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W1 O2W . 0.84(2) 1.96(3) 2.782(4) 166(4) y
O1W H2W1 F3 . 0.840(10) 2.060(10) 2.883(4) 167(4) y
O2W H1W2 F7 . 0.83(4) 2.49(5) 3.222(4) 147(4) y
O2W H1W2 F8 . 0.83(4) 2.19(4) 2.963(4) 155(5) y
O2W H2W2 F2 3_565 0.83(4) 2.20(4) 2.890(4) 141(5) y
C19 H19A F9 4_666 0.97 2.32 3.051(4) 131 y
C21 H21 F7 2_555 0.93 2.49 3.365(4) 158 y
C24 H24 O1W 2_655 0.93 2.48 3.161(5) 130 y
C27 H27 O1W 2_555 0.93 2.46 3.364(5) 163 y
C28 H28 F9 1_565 0.93 2.43 3.321(3) 160 y
C29 H29 F12 3_565 0.93 2.46 3.384(4) 171 y
C30 H30B F4 2_555 0.97 2.53 3.280(4) 134 y
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . 1.1(4) ?
C30 C1 C2 C3 3_565 . -176.6(3) ?
C1 C2 C3 C4 . . -0.4(5) ?
C2 C3 C4 C5 . . -0.6(4) ?
C2 C3 C4 C7 . . 177.4(3) ?
C3 C4 C5 C6 . . 0.9(4) ?
C7 C4 C5 C6 . . -177.1(3) ?
C4 C5 C6 C1 . . -0.2(4) ?
C2 C1 C6 C5 . . -0.8(4) ?
C30 C1 C6 C5 3_565 . 176.8(3) ?
C5 C4 C7 C8 . . -158.1(3) ?
C3 C4 C7 C8 . . 24.0(4) yes
C5 C4 C7 C12 . . 24.4(4) yes
C3 C4 C7 C12 . . -153.5(3) ?
C12 C7 C8 C9 . . 0.2(4) ?
C4 C7 C8 C9 . . -177.4(3) ?
C7 C8 C9 C10 . . -0.2(5) ?
C8 C9 C10 C11 . . 0.6(5) ?
C9 C10 C11 C12 . . -0.9(4) ?
C9 C10 C11 C13 . . 178.4(3) ?
C10 C11 C12 C7 . . 0.9(4) ?
C13 C11 C12 C7 . . -178.5(2) ?
C8 C7 C12 C11 . . -0.5(4) ?
C4 C7 C12 C11 . . 177.1(2) ?
C12 C11 C13 C18 . . -19.1(4) yes
C10 C11 C13 C18 . . 161.5(3) ?
C12 C11 C13 C14 . . 160.4(3) ?
C10 C11 C13 C14 . . -18.9(4) yes
C18 C13 C14 C15 . . -2.0(4) ?
C11 C13 C14 C15 . . 178.5(3) ?
C13 C14 C15 C16 . . 1.2(5) ?
C14 C15 C16 C17 . . 0.2(4) ?
C14 C15 C16 C19 . . 179.7(3) ?
C15 C16 C17 C18 . . -0.7(4) ?
C19 C16 C17 C18 . . 179.8(3) ?
C16 C17 C18 C13 . . -0.2(4) ?
C14 C13 C18 C17 . . 1.5(4) ?
C11 C13 C18 C17 . . -179.0(3) ?
C20 N1 C19 C16 . . 115.3(3) ?
C24 N1 C19 C16 . . -61.7(3) ?
C15 C16 C19 N1 . . 142.0(3) ?
C17 C16 C19 N1 . . -38.5(4) yes
C24 N1 C20 C21 . . 2.7(4) ?
C19 N1 C20 C21 . . -174.3(2) ?
N1 C20 C21 C22 . . -0.4(4) ?
C20 C21 C22 C23 . . -1.7(4) ?
C20 C21 C22 C25 . . 175.6(2) ?
C21 C22 C23 C24 . . 1.6(4) ?
C25 C22 C23 C24 . . -175.7(3) ?
C20 N1 C24 C23 . . -2.8(4) ?
C19 N1 C24 C23 . . 174.2(3) ?
C22 C23 C24 N1 . . 0.6(4) ?
C21 C22 C25 C29 . . -164.1(3) ?
C23 C22 C25 C29 . . 13.0(4) yes
C21 C22 C25 C26 . . 13.9(4) yes
C23 C22 C25 C26 . . -168.9(3) ?
C29 C25 C26 C27 . . 2.3(4) ?
C22 C25 C26 C27 . . -175.9(3) ?
C28 N2 C27 C26 . . -0.8(4) ?
C30 N2 C27 C26 . . 177.1(3) ?
C25 C26 C27 N2 . . -1.0(5) ?
C27 N2 C28 C29 . . 1.1(4) ?
C30 N2 C28 C29 . . -176.7(3) ?
N2 C28 C29 C25 . . 0.3(4) ?
C26 C25 C29 C28 . . -1.9(4) ?
C22 C25 C29 C28 . . 176.2(3) ?
C27 N2 C30 C1 . 3_565 -75.0(3) yes
C28 N2 C30 C1 . 3_565 102.8(3) ?
