#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/36/2013668.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_2013668
loop_
_publ_author_name
'Koshiyama, Tamami'
'Kato, Masako'
_publ_section_title
;[(1R,2R)-1,2-Diaminocyclohexane-κ²N,N'](α-diimine-κ²N,N')platinum(II)
 bis(hexafluorophosphate), where α-diimine is 2,2'-bipyridine and
 1,10-phenanthroline
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m446
_journal_page_last               m449
_journal_paper_doi               10.1107/S0108270103020869
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pt (C6 H14 N2) (C10 H8 N2)] (P F6)2'
_chemical_formula_moiety         'C16 H22 N4 Pt 2+, 2F6 P 1-'
_chemical_formula_sum            'C16 H22 F12 N4 P2 Pt'
_chemical_formula_weight         755.40
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.256(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5340(10)
_cell_length_b                   17.448(2)
_cell_length_c                   8.2424(7)
_cell_measurement_reflns_used    4092
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2230.4(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku MSC/SSI, 2001)'
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation/Rigaku, 2000)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8699
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    6.523
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.63
_refine_diff_density_min         -2.16
_refine_ls_abs_structure_details 'Flack (1983), 2446 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5075
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.0240
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0273P)² + 6.5862P] where P=(Fo²+ 2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4820
_reflns_number_total             5075
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob1141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C16 H22 F12 N4 P2 Pt '
_cod_database_code               2013668
_cod_database_fobs_code          2013668
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
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
Pt1 0.0000 0.334740(10) 0.5000 0.01770(10) Uani d S 1.00 . . Pt
Pt2 0.0000 0.007430(10) 0.0000 0.01730(10) Uani d S 1.00 . . Pt
P1 -0.1614(2) 0.4510(2) 1.0169(4) 0.0339(7) Uani d . 1.00 . . P
P2 -0.3408(2) 0.3943(2) 0.4791(4) 0.0358(8) Uani d . 1.00 . . P
F1 -0.2250(9) 0.5035(10) 1.1070(10) 0.136(6) Uani d . 1.00 . . F
F2 -0.1953(5) 0.4875(7) 0.8474(9) 0.074(4) Uani d . 1.00 . . F
F3 -0.0891(7) 0.5138(7) 1.0260(10) 0.093(4) Uani d . 1.00 . . F
F4 -0.1001(6) 0.3985(5) 0.9188(9) 0.054(2) Uani d . 1.00 . . F
F5 -0.1249(5) 0.4139(5) 1.1831(9) 0.050(2) Uani d . 1.00 . . F
F6 -0.2329(6) 0.3903(8) 1.0050(10) 0.102(4) Uani d . 1.00 . . F
F7 -0.2700(8) 0.3498(9) 0.3860(10) 0.125(6) Uani d . 1.00 . . F
F8 -0.3049(5) 0.3571(6) 0.6467(9) 0.064(3) Uani d . 1.00 . . F
F9 -0.4072(8) 0.3292(8) 0.4450(10) 0.101(4) Uani d . 1.00 . . F
F10 -0.4087(5) 0.4437(5) 0.5756(8) 0.046(2) Uani d . 1.00 . . F
F11 -0.3743(6) 0.4369(5) 0.3163(8) 0.052(2) Uani d . 1.00 . . F
F12 -0.2741(5) 0.4657(5) 0.5110(10) 0.064(2) Uani d . 1.00 . . F
N1 -0.0725(7) 0.2468(6) 0.5690(10) 0.028(2) Uani d . 1.00 . . N
N2 -0.0796(6) 0.4230(6) 0.5590(10) 0.022(2) Uani d . 1.00 . . N
N3 0.0726(5) 0.0962(6) -0.0750(10) 0.018(2) Uani d . 1.00 . . N
N4 0.0747(8) -0.0809(7) -0.0720(10) 0.034(3) Uani d . 1.00 . . N
C1 -0.1481(8) 0.2524(8) 0.641(2) 0.034(3) Uani d . 1.00 . . C
C2 -0.1918(8) 0.1887(8) 0.696(2) 0.039(3) Uani d . 1.00 . . C
C3 -0.1587(9) 0.1177(8) 0.670(2) 0.040(3) Uani d . 1.00 . . C
C4 -0.0813(9) 0.1114(7) 0.592(2) 0.032(3) Uani d . 1.00 . . C
C5 -0.0385(7) 0.1766(6) 0.5370(10) 0.026(3) Uani d . 1.00 . . C
C6 -0.0310(5) 0.4972(4) 0.5681(10) 0.026(2) Uani d . 1.00 . . C
C7 -0.0910(10) 0.5666(8) 0.555(2) 0.042(3) Uani d . 1.00 . . C
C8 -0.0334(9) 0.6385(6) 0.5650(10) 0.052(3) Uani d . 1.00 . . C
C9 0.1441(7) 0.0899(7) -0.1560(10) 0.030(2) Uani d . 1.00 . . C
C10 0.1900(9) 0.1541(8) -0.200(2) 0.042(3) Uani d . 1.00 . . C
C11 0.1583(8) 0.2262(8) -0.169(2) 0.035(3) Uani d . 1.00 . . C
C12 0.0824(9) 0.2333(7) -0.0910(10) 0.030(3) Uani d . 1.00 . . C
C13 0.0415(7) 0.1684(7) -0.0470(10) 0.020(2) Uani d . 1.00 . . C
C14 0.0487(5) -0.1549(4) 0.0013(10) 0.0220(10) Uani d . 1.00 . . C
C15 0.0810(9) -0.2255(8) -0.082(2) 0.031(2) Uani d . 1.00 . . C
C16 0.0484(7) -0.2979(5) -0.0030(10) 0.038(2) Uani d . 1.00 . . C
H1 -0.1725 0.3019 0.6577 0.0340 Uiso calc . 1.00 . . H
H2 -0.2402 0.1943 0.7512 0.0391 Uiso calc . 1.00 . . H
H3 -0.1922 0.0723 0.6984 0.0401 Uiso calc . 1.00 . . H
H4 -0.0519 0.0599 0.5830 0.0320 Uiso calc . 1.00 . . H
H5 -0.0727 0.4270 0.6842 0.0222 Uiso calc . 1.00 . . H
H6 -0.1335 0.4146 0.5306 0.0222 Uiso calc . 1.00 . . H
H7 0.0015 0.4997 0.6691 0.0261 Uiso calc . 1.00 . . H
H8 -0.1243 0.5655 0.4547 0.0415 Uiso calc . 1.00 . . H
H9 -0.1288 0.5664 0.6422 0.0415 Uiso calc . 1.00 . . H
H10 -0.0686 0.6822 0.5509 0.0525 Uiso calc . 1.00 . . H
H11 -0.0043 0.6390 0.6694 0.0525 Uiso calc . 1.00 . . H
H12 0.1636 0.0403 -0.1808 0.0297 Uiso calc . 1.00 . . H
H13 0.2474 0.1482 -0.2558 0.0417 Uiso calc . 1.00 . . H
H14 0.1847 0.2704 -0.2054 0.0348 Uiso calc . 1.00 . . H
H15 0.0636 0.2815 -0.0619 0.0298 Uiso calc . 1.00 . . H
H16 0.0686 -0.0854 -0.1879 0.0336 Uiso calc . 1.00 . . H
H17 0.1334 -0.0707 -0.0410 0.0336 Uiso calc . 1.00 . . H
H18 0.0700 -0.1561 0.1140 0.0222 Uiso calc . 1.00 . . H
H19 0.0618 -0.2247 -0.1925 0.0312 Uiso calc . 1.00 . . H
H20 0.1425 -0.2256 -0.0726 0.0312 Uiso calc . 1.00 . . H
H21 0.0726 -0.2999 0.1049 0.0385 Uiso calc . 1.00 . . H
H22 0.0647 -0.3407 -0.0626 0.0385 Uiso calc . 1.00 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, 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
N1 Pt1 N1 . 2_556 80.1(6) yes
N1 Pt1 N2 . . 98.7(4) yes
N1 Pt1 N2 . 2_556 176.5(4) yes
N2 Pt1 N2 . 2_556 82.7(6) yes
N3 Pt2 N3 . 2_555 80.8(5) yes
N3 Pt2 N4 . . 98.8(4) yes
N3 Pt2 N4 . 2_555 178.8(4) yes
N4 Pt2 N4 . 2_555 81.7(7) yes
F1 P1 F2 . . 89.8(6) no
F1 P1 F3 . . 92.2(7) no
F1 P1 F4 . . 177.4(5) no
F1 P1 F5 . . 91.8(5) no
F1 P1 F6 . . 87.6(7) no
F2 P1 F3 . . 87.8(6) no
F2 P1 F4 . . 87.8(5) no
F2 P1 F5 . . 178.2(5) no
F2 P1 F6 . . 91.1(6) no
F3 P1 F4 . . 88.8(6) no
F3 P1 F5 . . 91.4(6) no
F3 P1 F6 . . 178.9(6) no
F4 P1 F5 . . 90.6(4) no
F4 P1 F6 . . 91.4(6) no
F5 P1 F6 . . 89.7(5) no
F7 P2 F8 . . 90.1(5) no
F7 P2 F9 . . 91.5(7) no
F7 P2 F10 . . 176.6(6) no
F7 P2 F11 . . 91.3(5) no
F7 P2 F12 . . 90.0(6) no
F8 P2 F9 . . 93.1(6) no
F8 P2 F10 . . 89.9(4) no
F8 P2 F11 . . 176.2(5) no
F8 P2 F12 . . 89.0(5) no
F9 P2 F10 . . 91.9(6) no
F9 P2 F11 . . 90.4(5) no
F9 P2 F12 . . 177.4(6) no
F10 P2 F11 . . 88.6(4) no
F10 P2 F12 . . 86.6(5) no
F11 P2 F12 . . 87.4(5) no
Pt1 N1 C1 . . 125.9(9) no
Pt1 N1 C5 . . 113.8(8) no
C1 N1 C5 . . 120.0(10) no
Pt1 N2 C6 . . 110.5(6) no
Pt1 N2 H5 . . 104.9 no
Pt1 N2 H6 . . 113.1 no
C6 N2 H5 . . 82.5 no
C6 N2 H6 . . 129.4 no
H5 N2 H6 . . 109.2 no
Pt2 N3 C9 . . 125.6(8) no
Pt2 N3 C13 . . 116.1(7) no
C9 N3 C13 . . 118.2(10) no
Pt2 N4 C14 . . 111.5(8) no
Pt2 N4 H16 . . 109.0 no
Pt2 N4 H17 . . 109.6 no
C14 N4 H16 . . 108.6 no
C14 N4 H17 . . 109.5 no
H16 N4 H17 . . 108.6 no
N1 C1 C2 . . 122.0(10) no
N1 C1 H1 . . 119.4 no
C2 C1 H1 . . 118.1 no
C1 C2 C3 . . 118.0(10) no
C1 C2 H2 . . 120.7 no
C3 C2 H2 . . 120.5 no
C2 C3 C4 . . 119.0(10) no
C2 C3 H3 . . 119.1 no
C4 C3 H3 . . 121.6 no
C3 C4 C5 . . 121.0(10) no
C3 C4 H4 . . 120.5 no
C5 C4 H4 . . 118.2 no
N1 C5 C4 . . 118.0(10) no
N1 C5 C5 . 2_556 116.2(7) no
C4 C5 C5 . 2_556 125.6(7) no
N2 C6 C6 . 2_556 107.7(6) no
N2 C6 C7 . . 112.3(9) no
N2 C6 H7 . . 108.9 no
C6 C6 C7 2_556 . 111.0(8) no
C6 C6 H7 2_556 . 108.7 no
C7 C6 H7 . . 108.3 no
C6 C7 C8 . . 107.0(10) no
C6 C7 H8 . . 110.0 no
C6 C7 H9 . . 110.2 no
C8 C7 H8 . . 110.2 no
C8 C7 H9 . . 110.5 no
H8 C7 H9 . . 108.7 no
C7 C8 C8 . 2_556 112.3(8) no
C7 C8 H10 . . 108.8 no
C7 C8 H11 . . 107.3 no
C8 C8 H10 2_556 . 109.2 no
C8 C8 H11 2_556 . 109.1 no
H10 C8 H11 . . 110.1 no
N3 C9 C10 . . 121.0(10) no
N3 C9 H12 . . 118.2 no
C10 C9 H12 . . 120.5 no
C9 C10 C11 . . 119.0(10) no
C9 C10 H13 . . 120.4 no
C11 C10 H13 . . 119.9 no
C10 C11 C12 . . 119.0(10) no
C10 C11 H14 . . 121.9 no
C12 C11 H14 . . 118.7 no
C11 C12 C13 . . 118.0(10) no
C11 C12 H15 . . 119.5 no
C13 C12 H15 . . 121.7 no
N3 C13 C12 . . 122.0(10) no
N3 C13 C13 . 2_555 113.4(6) no
C12 C13 C13 . 2_555 123.6(7) no
N4 C14 C14 . 2_555 106.7(6) no
N4 C14 C15 . . 114.8(9) no
N4 C14 H18 . . 108.7 no
C14 C14 C15 2_555 . 110.5(7) no
C14 C14 H18 2_555 . 107.5 no
C15 C14 H18 . . 108.4 no
C14 C15 C16 . . 110.0(10) no
C14 C15 H19 . . 109.5 no
C14 C15 H20 . . 108.7 no
C16 C15 H19 . . 109.4 no
C16 C15 H20 . . 108.6 no
H19 C15 H20 . . 109.8 no
C15 C16 C16 . 2_555 111.7(8) no
C15 C16 H21 . . 108.0 no
C15 C16 H22 . . 109.2 no
C16 C16 H21 2_555 . 108.4 no
C16 C16 H22 2_555 . 108.4 no
H21 C16 H22 . . 111.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 . . 2.005(11) yes
Pt1 N2 . . 2.052(10) yes
Pt2 N3 . . 2.033(9) yes
Pt2 N4 . . 2.037(12) yes
P1 F1 . . 1.570(10) no
P1 F2 . . 1.597(9) no
P1 F3 . . 1.570(10) no
P1 F4 . . 1.577(9) no
P1 F5 . . 1.590(8) no
P1 F6 . . 1.530(10) no
P2 F7 . . 1.580(10) no
P2 F8 . . 1.599(9) no
P2 F9 . . 1.550(10) no
P2 F10 . . 1.607(9) no
P2 F11 . . 1.595(8) no
P2 F12 . . 1.632(9) no
N1 C1 . . 1.35(2) no
N1 C5 . . 1.36(2) no
N2 C6 . . 1.500(10) no
N2 H5 . . 1.031 no
N2 H6 . . 0.869 no
N3 C9 . . 1.330(10) no
N3 C13 . . 1.37(2) no
N4 C14 . . 1.490(10) no
N4 H16 . . 0.961 no
N4 H17 . . 0.949 no
C1 C2 . . 1.39(2) no
C1 H1 . . 0.956 no
C2 C3 . . 1.36(2) no
C2 H2 . . 0.908 no
C3 C4 . . 1.40(2) no
C3 H3 . . 0.985 no
C4 C5 . . 1.41(2) no
C4 H4 . . 1.011 no
C5 C5 . 2_556 1.38(2) no
C6 C6 . 2_556 1.52(2) no
C6 C7 . . 1.53(2) no
C6 H7 . . 0.949 no
C7 C8 . . 1.54(2) no
C7 H8 . . 0.956 no
C7 H9 . . 0.953 no
C8 C8 . 2_556 1.53(2) no
C8 H10 . . 0.942 no
C8 H11 . . 0.951 no
C9 C10 . . 1.39(2) no
C9 H12 . . 0.944 no
C10 C11 . . 1.38(2) no
C10 H13 . . 1.033 no
C11 C12 . . 1.38(2) no
C11 H14 . . 0.929 no
C12 C13 . . 1.36(2) no
C12 H15 . . 0.928 no
C13 C13 . 2_555 1.54(2) no
C14 C14 . 2_555 1.51(2) no
C14 C15 . . 1.51(2) no
C14 H18 . . 0.968 no
C15 C16 . . 1.52(2) no
C15 H19 . . 0.941 no
C15 H20 . . 0.954 no
C16 C16 . 2_555 1.51(2) no
C16 H21 . . 0.944 no
C16 H22 . . 0.936 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Pt1 F5 3.453(8) 1_554
Pt1 F5 3.453(8) 2_557
Pt2 F11 3.398(8) 3_545
Pt2 F11 3.398(8) 4_445
F1 F11 3.19(2) 1_556
F1 C9 3.26(2) 3_456
F1 C3 3.31(2) 4_457
F1 F12 3.520(10) 1_556
F2 C9 3.07(2) 3_456
F2 C10 3.42(2) 3_456
F3 F3 2.82(2) 2_557
F3 C16 3.35(2) 2_566
F3 F4 3.570(10) 2_557
F4 F4 3.31(2) 2_557
F5 F7 3.09(2) 1_556
F5 N2 3.140(10) 1_556
F5 C6 3.410(10) 2_557
F6 N4 3.06(2) 3_456
F6 F7 3.300(10) 1_556
F6 C14 3.480(10) 3_456
F6 F11 3.560(10) 1_556
F6 C15 3.57(2) 3_456
F8 N4 3.25(2) 3_456
F8 C15 3.27(2) 3_456
F9 F9 3.07(2) 2_456
F9 C8 3.45(2) 4_446
F9 F10 3.480(10) 2_456
F10 N4 2.960(10) 3_456
F10 F10 3.030(10) 2_456
F10 C4 3.23(2) 4_456
F10 C9 3.450(10) 3_456
F10 F11 3.540(10) 2_456
F11 C3 3.20(2) 4_456
F11 C4 3.22(2) 4_456
F11 C14 3.220(10) 3_455
F11 N4 3.260(10) 3_455
F12 C3 3.19(2) 4_456
F12 C4 3.47(2) 4_456
N1 C12 3.59(2) 1_556
N3 C4 3.55(2) 1_554
C4 C13 3.59(2) 1_556
C5 C13 3.58(2) 1_556
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
N2 H5 F2 . 1.031 2.612 3.260(10) 120.2 yes
N2 H5 F4 . 1.031 2.064 3.030(10) 154.6 yes
N2 H6 F5 1_554 0.869 2.875 3.140(10) 100.0 yes
N2 H6 F7 . 0.869 2.629 3.460(10) 159.3 yes
N2 H6 F12 . 0.869 2.356 3.110(10) 146.0 yes
N4 H17 F6 3_544 0.949 2.198 3.060(10) 150.7 yes
N4 H17 F11 3_545 0.949 2.957 3.260(10) 100.4 yes
N4 H16 F8 3_544 0.961 2.651 3.250(10) 120.2 yes
N4 H16 F10 3_544 0.961 2.064 2.970(10) 155.5 yes
