#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316163.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_4316163
loop_
_publ_author_name
'Masashi Saitoh'
'Alan L. Balch'
'Junpei Yuasa'
'Tsuyoshi Kawai'
_publ_section_title
;
 Effects of Counter Anions on Intense Photoluminescence of 1-D Chain
 Gold(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7129
_journal_page_last               7134
_journal_paper_doi               10.1021/ic100948m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C6 H14 Au N2 O2, F6 P '
_chemical_formula_sum            'C6 H14 Au F6 N2 O2 P'
_chemical_formula_weight         488.12
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.4920(11)
_cell_length_b                   6.6616(3)
_cell_length_c                   10.3329(5)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1341.71(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      153.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12778
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    11.189
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1665
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0471P)²+1.8111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                1345
_reflns_number_total             1665
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic100948m_si_002_2.cif
_cod_data_source_block           '_PF6'
_cod_original_cell_volume        1341.69(12)
_cod_original_formula_sum        'C6 H14 Au F6 N2 O2 P '
_cod_database_code               4316163
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+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
Au(1) Au 0.502727(13) 0.2500 0.00318(2) 0.03761(15) Uani 1.00 2 d S . .
P(2) P 0.63963(10) 0.7500 0.33276(18) 0.0395(4) Uani 1.00 2 d S . .
F(1) F 0.7116(3) 0.7500 0.2683(7) 0.116(2) Uani 1.00 2 d S . .
F(2) F 0.6665(8) 0.7500 0.4767(13) 0.117(7) Uani 0.50 2 d SP . .
F(3) F 0.5655(3) 0.7500 0.3919(6) 0.109(2) Uani 1.00 2 d S . .
F(4) F 0.6088(8) 0.7500 0.1930(12) 0.113(7) Uani 0.50 2 d SP . .
F(5) F 0.6390(7) 0.9843(13) 0.333(2) 0.135(5) Uani 0.50 1 d P . .
F(6) F 0.6673(6) 0.9066(18) 0.4236(13) 0.112(4) Uani 0.50 1 d P . .
F(7) F 0.6102(7) 0.5920(18) 0.2330(12) 0.113(4) Uani 0.50 1 d P . .
O(1) O 0.4201(3) 0.2500 0.2482(5) 0.0554(16) Uani 1.00 2 d S . .
O(2) O 0.6471(3) 0.2500 -0.0998(5) 0.0437(12) Uani 1.00 2 d S . .
N(1) N 0.3574(4) 0.2500 0.0745(8) 0.0507(17) Uani 1.00 2 d S . .
N(2) N 0.5686(3) 0.2500 -0.2504(6) 0.0430(15) Uani 1.00 2 d S . .
C(1) C 0.4199(4) 0.2500 0.1201(7) 0.0414(17) Uani 1.00 2 d S . .
C(2) C 0.4864(5) 0.2500 0.3112(9) 0.067(2) Uani 1.00 2 d S . .
C(3) C 0.2933(4) 0.2500 0.1475(10) 0.070(2) Uani 1.00 2 d S . .
C(4) C 0.5810(4) 0.2500 -0.1251(7) 0.0363(15) Uani 1.00 2 d S . .
C(5) C 0.6675(5) 0.2500 0.0342(9) 0.057(2) Uani 1.00 2 d S . .
C(6) C 0.6204(5) 0.2500 -0.3539(7) 0.057(2) Uani 1.00 2 d S . .
H(1) H 0.3534 0.2500 -0.0104 0.061 Uiso 1.00 2 c R . .
H(2) H 0.5224 0.2500 0.2500 0.084 Uiso 1.00 2 c R . .
H(3) H 0.4910 0.3664 0.3656 0.084 Uiso 1.00 1 c R . .
H(4) H 0.2544 0.2500 0.0904 0.087 Uiso 1.00 2 c R . .
H(5) H 0.2907 0.3664 0.2010 0.087 Uiso 1.00 1 c R . .
H(6) H 0.5253 0.2500 -0.2744 0.052 Uiso 1.00 2 c R . .
H(7) H 0.7155 0.2500 0.0443 0.073 Uiso 1.00 2 c R . .
H(8) H 0.6490 0.3664 0.0787 0.073 Uiso 1.00 1 c R . .
H(9) H 0.5995 0.2500 -0.4358 0.072 Uiso 1.00 2 c R . .
H(10) H 0.6491 0.3664 -0.3456 0.072 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 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)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.013 8.802
;
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)
;
F F 0.017 0.010
;
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
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(1) Au(1) C(4) 175.8(2) yes . . .
F(1) P(2) F(2) 96.0(6) yes . . .
F(1) P(2) F(3) 177.5(3) yes . . .
F(1) P(2) F(4) 87.2(6) yes . . .
F(1) P(2) F(5) 90.4(6) yes . . .
F(1) P(2) F(5) 90.4(6) yes . . 3_565
F(1) P(2) F(6) 86.8(5) yes . . .
F(1) P(2) F(6) 86.8(5) yes . . 3_565
F(1) P(2) F(7) 92.7(5) yes . . .
F(1) P(2) F(7) 92.7(5) yes . . 3_565
F(2) P(2) F(3) 86.5(6) yes . . .
F(2) P(2) F(4) 176.8(8) yes . . .
F(2) P(2) F(5) 90.1(7) yes . . .
F(2) P(2) F(5) 90.1(7) yes . . 3_565
F(2) P(2) F(6) 44.9(5) yes . . .
F(2) P(2) F(6) 44.9(5) yes . . 3_565
F(2) P(2) F(7) 137.3(4) yes . . .
F(2) P(2) F(7) 137.3(4) yes . . 3_565
F(3) P(2) F(4) 90.3(6) yes . . .
F(3) P(2) F(5) 89.6(5) yes . . .
F(3) P(2) F(5) 89.6(5) yes . . 3_565
F(3) P(2) F(6) 95.0(5) yes . . .
F(3) P(2) F(6) 95.0(5) yes . . 3_565
F(3) P(2) F(7) 85.4(5) yes . . .
F(3) P(2) F(7) 85.4(5) yes . . 3_565
F(4) P(2) F(5) 89.9(7) yes . . .
F(4) P(2) F(5) 89.9(7) yes . . 3_565
F(4) P(2) F(6) 135.6(5) yes . . .
F(4) P(2) F(6) 135.6(5) yes . . 3_565
F(4) P(2) F(7) 42.2(4) yes . . .
F(4) P(2) F(7) 42.2(4) yes . . 3_565
F(5) P(2) F(5) 179.1(9) yes . . 3_565
F(5) P(2) F(6) 46.2(8) yes . . .
F(5) P(2) F(6) 134.1(9) yes . . 3_565
F(5) P(2) F(7) 131.6(8) yes . . .
F(5) P(2) F(7) 48.1(8) yes . . 3_565
F(5) P(2) F(6) 134.1(9) yes 3_565 . .
F(5) P(2) F(6) 46.2(8) yes 3_565 . 3_565
F(5) P(2) F(7) 48.1(8) yes 3_565 . .
F(5) P(2) F(7) 131.6(8) yes 3_565 . 3_565
F(6) P(2) F(6) 87.9(7) yes . . 3_565
F(6) P(2) F(7) 177.7(6) yes . . .
F(6) P(2) F(7) 94.3(6) yes . . 3_565
F(6) P(2) F(7) 94.3(6) yes 3_565 . .
F(6) P(2) F(7) 177.7(6) yes 3_565 . 3_565
F(7) P(2) F(7) 83.5(6) yes . . 3_565
P(2) F(2) F(6) 64.2(8) yes . . .
P(2) F(2) F(6) 64.2(8) yes . . 3_565
F(6) F(2) F(6) 124.5(14) yes . . 3_565
P(2) F(4) F(7) 69.7(9) yes . . .
P(2) F(4) F(7) 69.7(9) yes . . 3_565
F(7) F(4) F(7) 137.0(15) yes . . 3_565
P(2) F(5) F(6) 64.4(7) yes . . .
P(2) F(5) F(7) 66.8(7) yes . . 3_565
F(6) F(5) F(7) 131.1(11) yes . . 3_565
P(2) F(6) F(2) 70.9(8) yes . . .
P(2) F(6) F(5) 69.4(8) yes . . .
F(2) F(6) F(5) 137.5(14) yes . . .
P(2) F(7) F(4) 68.1(8) yes . . .
P(2) F(7) F(5) 65.2(7) yes . . 3_565
F(4) F(7) F(5) 132.5(14) yes . . 3_565
C(1) O(1) C(2) 116.9(6) yes . . .
C(4) O(2) C(5) 117.5(6) yes . . .
C(1) N(1) C(3) 127.7(7) yes . . .
C(4) N(2) C(6) 126.1(6) yes . . .
Au(1) C(1) O(1) 126.6(5) yes . . .
Au(1) C(1) N(1) 122.0(5) yes . . .
O(1) C(1) N(1) 111.3(7) yes . . .
Au(1) C(4) O(2) 127.5(5) yes . . .
Au(1) C(4) N(2) 120.4(5) yes . . .
O(2) C(4) N(2) 112.0(6) yes . . .
C(1) N(1) H(1) 116.2 no . . .
C(3) N(1) H(1) 116.1 no . . .
C(4) N(2) H(6) 117.0 no . . .
C(6) N(2) H(6) 117.0 no . . .
O(1) C(2) H(2) 111.3 no . . .
O(1) C(2) H(3) 110.2 no . . .
O(1) C(2) H(3) 110.2 no . . 3_555
H(2) C(2) H(3) 108.8 no . . .
H(2) C(2) H(3) 108.8 no . . 3_555
H(3) C(2) H(3) 107.4 no . . 3_555
N(1) C(3) H(4) 111.0 no . . .
N(1) C(3) H(5) 110.2 no . . .
N(1) C(3) H(5) 110.2 no . . 3_555
H(4) C(3) H(5) 108.3 no . . .
H(4) C(3) H(5) 108.3 no . . 3_555
H(5) C(3) H(5) 108.8 no . . 3_555
O(2) C(5) H(7) 112.4 no . . .
O(2) C(5) H(8) 110.7 no . . .
O(2) C(5) H(8) 110.7 no . . 3_555
H(7) C(5) H(8) 108.4 no . . .
H(7) C(5) H(8) 108.4 no . . 3_555
H(8) C(5) H(8) 106.1 no . . 3_555
N(2) C(6) H(9) 110.9 no . . .
N(2) C(6) H(10) 109.6 no . . .
N(2) C(6) H(10) 109.6 no . . 3_555
H(9) C(6) H(10) 109.5 no . . .
H(9) C(6) H(10) 109.5 no . . 3_555
H(10) C(6) H(10) 107.7 no . . 3_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au(1) C(1) 2.016(7) yes . .
Au(1) C(4) 2.021(7) yes . .
P(2) F(1) 1.553(6) yes . .
P(2) F(2) 1.577(13) yes . .
P(2) F(3) 1.569(6) yes . .
P(2) F(4) 1.564(13) yes . .
P(2) F(5) 1.561(8) yes . .
P(2) F(5) 1.561(8) yes . 3_565
P(2) F(6) 1.503(13) yes . .
P(2) F(6) 1.503(13) yes . 3_565
P(2) F(7) 1.581(13) yes . .
P(2) F(7) 1.581(13) yes . 3_565
F(2) F(6) 1.179(14) yes . .
F(2) F(6) 1.179(14) yes . 3_565
F(4) F(7) 1.131(13) yes . .
F(4) F(7) 1.131(13) yes . 3_565
F(5) F(6) 1.20(2) yes . .
F(5) F(7) 1.28(2) yes . 3_565
O(1) C(1) 1.324(8) yes . .
O(1) C(2) 1.447(11) yes . .
O(2) C(4) 1.315(9) yes . .
O(2) C(5) 1.441(10) yes . .
N(1) C(1) 1.306(11) yes . .
N(1) C(3) 1.459(11) yes . .
N(2) C(4) 1.317(9) yes . .
N(2) C(6) 1.471(10) yes . .
N(1) H(1) 0.880 no . .
N(2) H(6) 0.880 no . .
C(2) H(2) 0.945 no . .
C(2) H(3) 0.962 no . .
C(2) H(3) 0.962 no . 3_555
C(3) H(4) 0.961 no . .
C(3) H(5) 0.954 no . .
C(3) H(5) 0.954 no . 3_555
C(5) H(7) 0.942 no . .
C(5) H(8) 0.971 no . .
C(5) H(8) 0.971 no . 3_555
C(6) H(9) 0.939 no . .
C(6) H(10) 0.960 no . .
C(6) H(10) 0.960 no . 3_555
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au(1) Au(1) 3.333119(13) ? . 5_655
Au(1) Au(1) 3.333119(13) ? . 5_665
Au(1) F(4) 2.972(14) ? . 5_665
Au(1) F(7) 3.452(13) ? . 5_665
Au(1) F(7) 3.452(13) ? . 7_645
F(1) O(2) 3.073(8) ? . 2_655
F(1) C(6) 3.510(11) ? . 2_655
F(2) O(1) 3.306(15) ? . 5_666
F(2) C(5) 3.290(18) ? . 2_655
F(3) N(2) 2.995(8) ? . 5_665
F(3) C(2) 3.230(11) ? . 5_666
F(4) Au(1) 2.972(14) ? . 5_665
F(4) N(1) 2.841(15) ? . 5_665
F(4) N(2) 3.508(16) ? . 5_665
F(4) C(1) 3.283(14) ? . 5_665
F(5) F(5) 3.540(12) ? . 3_575
F(5) C(2) 3.469(15) ? . 1_565
F(5) C(3) 3.495(15) ? . 6_565
F(6) C(3) 3.436(14) ? . 6_565
F(6) C(5) 3.574(16) ? . 2_655
F(6) C(6) 3.369(14) ? . 1_566
F(7) Au(1) 3.452(13) ? . 5_665
F(7) N(1) 3.406(15) ? . 5_665
F(7) C(2) 3.416(15) ? . .
F(7) C(5) 3.264(14) ? . .
O(1) F(2) 3.306(15) ? . 5_666
O(1) N(2) 3.3381(5) ? . 5_655
O(1) N(2) 3.3381(5) ? . 5_665
O(1) C(4) 3.565(3) ? . 5_655
O(1) C(4) 3.565(3) ? . 5_665
O(1) C(6) 3.593(3) ? . 5_655
O(1) C(6) 3.593(3) ? . 5_665
O(2) F(1) 3.073(8) ? . 2_644
O(2) N(1) 3.3422(8) ? . 5_655
O(2) N(1) 3.3422(8) ? . 5_665
O(2) C(1) 3.584(3) ? . 5_655
O(2) C(1) 3.584(3) ? . 5_665
O(2) C(3) 3.562(3) ? . 5_655
O(2) C(3) 3.562(3) ? . 5_665
N(1) F(4) 2.841(15) ? . 5_665
N(1) F(7) 3.406(15) ? . 5_665
N(1) F(7) 3.406(15) ? . 7_645
N(1) O(2) 3.3422(8) ? . 5_655
N(1) O(2) 3.3422(8) ? . 5_665
N(1) C(4) 3.579(4) ? . 5_655
N(1) C(4) 3.579(4) ? . 5_665
N(1) C(5) 3.548(4) ? . 5_655
N(1) C(5) 3.548(4) ? . 5_665
N(2) F(3) 2.995(8) ? . 5_665
N(2) F(4) 3.508(16) ? . 5_665
N(2) O(1) 3.3381(5) ? . 5_655
N(2) O(1) 3.3381(5) ? . 5_665
N(2) C(1) 3.600(3) ? . 5_655
N(2) C(1) 3.600(3) ? . 5_665
N(2) C(2) 3.555(3) ? . 5_655
N(2) C(2) 3.555(3) ? . 5_665
C(1) F(4) 3.283(14) ? . 5_665
C(1) O(2) 3.584(3) ? . 5_655
C(1) O(2) 3.584(3) ? . 5_665
C(1) N(2) 3.600(3) ? . 5_655
C(1) N(2) 3.600(3) ? . 5_665
C(1) C(4) 3.33122(17) ? . 5_655
C(1) C(4) 3.33122(17) ? . 5_665
C(2) F(3) 3.230(11) ? . 5_666
C(2) F(5) 3.469(15) ? . 1_545
C(2) F(5) 3.469(15) ? . 3_565
C(2) F(7) 3.416(15) ? . .
C(2) F(7) 3.416(15) ? . 3_555
C(2) N(2) 3.555(3) ? . 5_655
C(2) N(2) 3.555(3) ? . 5_665
C(3) F(5) 3.495(15) ? . 6_465
C(3) F(5) 3.495(15) ? . 8_445
C(3) F(6) 3.436(14) ? . 6_465
C(3) F(6) 3.436(14) ? . 8_445
C(3) O(2) 3.562(3) ? . 5_655
C(3) O(2) 3.562(3) ? . 5_665
C(4) O(1) 3.565(3) ? . 5_655
C(4) O(1) 3.565(3) ? . 5_665
C(4) N(1) 3.579(4) ? . 5_655
C(4) N(1) 3.579(4) ? . 5_665
C(4) C(1) 3.33122(17) ? . 5_655
C(4) C(1) 3.33122(17) ? . 5_665
C(5) F(2) 3.290(18) ? . 2_644
C(5) F(6) 3.574(16) ? . 2_644
C(5) F(6) 3.574(16) ? . 4_664
C(5) F(7) 3.264(14) ? . .
C(5) F(7) 3.264(14) ? . 3_555
C(5) N(1) 3.548(4) ? . 5_655
C(5) N(1) 3.548(4) ? . 5_665
C(6) F(1) 3.510(11) ? . 2_644
C(6) F(6) 3.369(14) ? . 1_544
C(6) F(6) 3.369(14) ? . 3_564
C(6) O(1) 3.593(3) ? . 5_655
C(6) O(1) 3.593(3) ? . 5_665
P(2) H(1) 3.334 ? . 5_665
P(2) H(6) 3.271 ? . 5_665
P(2) H(7) 3.571 ? . 2_655
F(1) H(1) 2.952 ? . 5_665
F(1) H(5) 3.001 ? . 6_565
F(1) H(5) 3.001 ? . 8_555
F(1) H(7) 3.186 ? . 2_655
F(1) H(8) 3.443 ? . .
F(1) H(8) 3.443 ? . 3_565
F(1) H(10) 3.059 ? . 2_655
F(1) H(10) 3.059 ? . 4_665
F(2) H(3) 3.560 ? . 5_666
F(2) H(3) 3.560 ? . 7_656
F(2) H(5) 3.520 ? . 5_666
F(2) H(5) 3.520 ? . 7_656
F(2) H(7) 2.404 ? . 2_655
F(2) H(10) 3.164 ? . 1_556
F(2) H(10) 3.164 ? . 3_566
F(3) H(3) 2.952 ? . .
F(3) H(3) 2.952 ? . 3_565
F(3) H(3) 2.844 ? . 5_666
F(3) H(3) 2.844 ? . 7_656
F(3) H(6) 2.146 ? . 5_665
F(3) H(9) 3.247 ? . 5_665
F(4) H(1) 2.026 ? . 5_665
F(4) H(6) 2.746 ? . 5_665
F(4) H(8) 2.922 ? . .
F(4) H(8) 2.922 ? . 3_565
F(5) H(2) 3.005 ? . 1_565
F(5) H(3) 3.071 ? . 3_565
F(5) H(4) 2.970 ? . 6_565
F(5) H(5) 3.138 ? . 6_565
F(5) H(8) 2.815 ? . 3_565
F(5) H(9) 3.073 ? . 1_566
F(5) H(10) 3.473 ? . 3_566
F(6) H(4) 2.853 ? . 6_565
F(6) H(5) 3.119 ? . 6_565
F(6) H(7) 2.805 ? . 2_655
F(6) H(9) 3.015 ? . 1_566
F(6) H(10) 2.846 ? . 3_566
F(7) H(1) 2.628 ? . 5_665
F(7) H(2) 2.854 ? . .
F(7) H(3) 3.089 ? . .
F(7) H(6) 2.876 ? . 5_665
F(7) H(8) 2.318 ? . .
F(7) H(8) 3.527 ? . 3_555
O(1) H(6) 3.507 ? . 5_655
O(1) H(6) 3.507 ? . 5_665
O(1) H(10) 3.060 ? . 5_665
O(1) H(10) 3.060 ? . 7_645
O(2) H(1) 3.520 ? . 5_655
O(2) H(1) 3.520 ? . 5_665
O(2) H(5) 3.016 ? . 5_665
O(2) H(5) 3.016 ? . 7_645
N(1) H(8) 3.008 ? . 5_665
N(1) H(8) 3.008 ? . 7_645
N(2) H(3) 3.049 ? . 5_665
N(2) H(3) 3.049 ? . 7_645
C(1) H(8) 3.543 ? . 5_665
C(1) H(8) 3.543 ? . 7_645
C(2) H(6) 3.360 ? . 5_655
C(2) H(6) 3.360 ? . 5_665
C(2) H(9) 3.419 ? . 1_556
C(3) H(7) 3.527 ? . 6_455
C(3) H(10) 3.461 ? . 5_665
C(3) H(10) 3.461 ? . 7_645
C(5) H(1) 3.365 ? . 5_655
C(5) H(1) 3.365 ? . 5_665
C(6) H(3) 3.355 ? . 5_665
C(6) H(3) 3.355 ? . 7_645
C(6) H(4) 3.577 ? . 6_554
C(6) H(5) 3.469 ? . 5_665
C(6) H(5) 3.469 ? . 7_645
H(1) P(2) 3.334 ? . 5_665
H(1) F(1) 2.952 ? . 5_665
H(1) F(4) 2.026 ? . 5_665
H(1) F(7) 2.628 ? . 5_665
H(1) F(7) 2.628 ? . 7_645
H(1) O(2) 3.520 ? . 5_655
H(1) O(2) 3.520 ? . 5_665
H(1) C(5) 3.365 ? . 5_655
H(1) C(5) 3.365 ? . 5_665
H(1) H(8) 2.651 ? . 5_665
H(1) H(8) 2.651 ? . 7_645
H(2) F(5) 3.005 ? . 1_545
H(2) F(5) 3.005 ? . 3_565
H(2) F(7) 2.854 ? . .
H(2) F(7) 2.854 ? . 3_555
H(2) H(6) 3.467 ? . 5_655
H(2) H(6) 3.467 ? . 5_665
H(2) H(9) 3.577 ? . 1_556
H(3) F(2) 3.560 ? . 5_666
H(3) F(3) 2.952 ? . .
H(3) F(3) 2.844 ? . 5_666
H(3) F(5) 3.071 ? . 3_565
H(3) F(7) 3.089 ? . .
H(3) N(2) 3.049 ? . 5_665
H(3) C(6) 3.355 ? . 5_665
H(3) H(3) 3.317 ? . 5_666
H(3) H(6) 2.742 ? . 5_665
H(3) H(9) 3.047 ? . 1_556
H(3) H(9) 3.187 ? . 5_665
H(3) H(10) 3.266 ? . 5_665
H(4) F(5) 2.970 ? . 6_465
H(4) F(5) 2.970 ? . 8_445
H(4) F(6) 2.853 ? . 6_465
H(4) F(6) 2.853 ? . 8_445
H(4) C(6) 3.577 ? . 6_454
H(4) H(9) 3.417 ? . 6_454
H(4) H(10) 3.348 ? . 6_454
H(4) H(10) 3.348 ? . 8_454
H(5) F(1) 3.001 ? . 6_465
H(5) F(2) 3.520 ? . 5_666
H(5) F(5) 3.138 ? . 6_465
H(5) F(6) 3.119 ? . 6_465
H(5) O(2) 3.016 ? . 5_665
H(5) C(6) 3.469 ? . 5_665
H(5) H(7) 3.110 ? . 6_455
H(5) H(8) 3.592 ? . 5_665
H(5) H(8) 3.578 ? . 8_455
H(5) H(10) 2.603 ? . 5_665
H(6) P(2) 3.271 ? . 5_665
H(6) F(3) 2.146 ? . 5_665
H(6) F(4) 2.746 ? . 5_665
H(6) F(7) 2.876 ? . 5_665
H(6) F(7) 2.876 ? . 7_645
H(6) O(1) 3.507 ? . 5_655
H(6) O(1) 3.507 ? . 5_665
H(6) C(2) 3.360 ? . 5_655
H(6) C(2) 3.360 ? . 5_665
H(6) H(2) 3.467 ? . 5_655
H(6) H(2) 3.467 ? . 5_665
H(6) H(3) 2.742 ? . 5_665
H(6) H(3) 2.742 ? . 7_645
H(7) P(2) 3.571 ? . 2_644
H(7) F(1) 3.186 ? . 2_644
H(7) F(2) 2.404 ? . 2_644
H(7) F(6) 2.805 ? . 2_644
H(7) F(6) 2.805 ? . 4_664
H(7) C(3) 3.527 ? . 6_555
H(7) H(5) 3.110 ? . 6_555
H(7) H(5) 3.110 ? . 8_555
H(8) F(1) 3.443 ? . .
H(8) F(4) 2.922 ? . .
H(8) F(5) 2.815 ? . 3_565
H(8) F(7) 2.318 ? . .
H(8) F(7) 3.527 ? . 3_555
H(8) N(1) 3.008 ? . 5_665
H(8) C(1) 3.543 ? . 5_665
H(8) H(1) 2.651 ? . 5_665
H(8) H(5) 3.592 ? . 5_665
H(8) H(5) 3.578 ? . 8_555
H(9) F(3) 3.247 ? . 5_665
H(9) F(5) 3.073 ? . 1_544
H(9) F(5) 3.073 ? . 3_564
H(9) F(6) 3.015 ? . 1_544
H(9) F(6) 3.015 ? . 3_564
H(9) C(2) 3.419 ? . 1_554
H(9) H(2) 3.577 ? . 1_554
H(9) H(3) 3.047 ? . 1_554
H(9) H(3) 3.047 ? . 3_554
H(9) H(3) 3.187 ? . 5_665
H(9) H(3) 3.187 ? . 7_645
H(9) H(4) 3.417 ? . 6_554
H(10) F(1) 3.059 ? . 2_644
H(10) F(2) 3.164 ? . 1_554
H(10) F(5) 3.473 ? . 3_564
H(10) F(6) 2.846 ? . 3_564
H(10) O(1) 3.060 ? . 5_665
H(10) C(3) 3.461 ? . 5_665
H(10) H(3) 3.266 ? . 5_665
H(10) H(4) 3.348 ? . 6_554
H(10) H(5) 2.603 ? . 5_665
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
F(1) P(2) F(2) F(6) 79.4(9) ? . . . .
F(1) P(2) F(2) F(6) -79.4(9) ? . . . 3_565
F(1) P(2) F(4) F(7) 97.2(9) ? . . . .
F(1) P(2) F(4) F(7) -97.2(9) ? . . . 3_565
F(1) P(2) F(5) F(6) -85.2(9) ? . . . .
F(1) P(2) F(5) F(7) 93.3(8) ? . . . 3_565
F(1) P(2) F(5) F(6) 85.2(9) ? . . 3_565 3_565
F(1) P(2) F(5) F(7) -93.3(8) ? . . 3_565 .
F(1) P(2) F(6) F(2) -101.8(9) ? . . . .
F(1) P(2) F(6) F(5) 93.6(10) ? . . . .
F(1) P(2) F(6) F(5) -93.6(10) ? . . 3_565 3_565
F(1) P(2) F(6) F(2) 101.8(9) ? . . 3_565 .
F(1) P(2) F(7) F(4) -82.8(10) ? . . . .
F(1) P(2) F(7) F(5) 88.1(9) ? . . . 3_565
F(1) P(2) F(7) F(4) 82.8(10) ? . . 3_565 .
F(1) P(2) F(7) F(5) -88.1(9) ? . . 3_565 .
F(3) P(2) F(2) F(6) -100.6(9) ? . . . .
F(3) P(2) F(2) F(6) 100.6(9) ? . . . 3_565
F(2) P(2) F(4) F(7) -82.8(9) ? . . . .
F(2) P(2) F(4) F(7) 82.8(9) ? . . . 3_565
F(4) P(2) F(2) F(6) -100.6(9) ? . . . .
F(4) P(2) F(2) F(6) 100.6(9) ? . . . 3_565
F(2) P(2) F(5) F(6) 10.8(10) ? . . . .
F(2) P(2) F(5) F(7) -170.7(10) ? . . . 3_565
F(5) P(2) F(2) F(6) -11.1(10) ? . . . .
F(5) P(2) F(2) F(6) -169.8(10) ? . . . 3_565
F(2) P(2) F(5) F(6) -10.8(10) ? . . 3_565 3_565
F(2) P(2) F(5) F(7) 170.7(10) ? . . 3_565 .
F(5) P(2) F(2) F(6) 169.8(10) ? 3_565 . . .
F(5) P(2) F(2) F(6) 11.1(10) ? 3_565 . . 3_565
F(2) P(2) F(6) F(5) -164.6(15) ? . . . .
F(6) P(2) F(2) F(6) -158.7(14) ? . . . 3_565
F(2) P(2) F(6) F(5) 164.6(15) ? . . 3_565 3_565
F(6) P(2) F(2) F(6) 158.7(14) ? 3_565 . . .
F(2) P(2) F(7) F(4) 175.3(11) ? . . . .
F(2) P(2) F(7) F(5) -13.8(15) ? . . . 3_565
F(7) P(2) F(2) F(6) -180.0(9) ? . . . .
F(7) P(2) F(2) F(6) 21.3(15) ? . . . 3_565
F(2) P(2) F(7) F(4) -175.3(11) ? . . 3_565 .
F(2) P(2) F(7) F(5) 13.8(15) ? . . 3_565 .
F(7) P(2) F(2) F(6) -21.3(15) ? 3_565 . . .
F(7) P(2) F(2) F(6) 180.0(9) ? 3_565 . . 3_565
F(3) P(2) F(4) F(7) -82.8(9) ? . . . .
F(3) P(2) F(4) F(7) 82.8(9) ? . . . 3_565
F(3) P(2) F(5) F(6) 97.3(9) ? . . . .
F(3) P(2) F(5) F(7) -84.2(8) ? . . . 3_565
F(3) P(2) F(5) F(6) -97.3(9) ? . . 3_565 3_565
F(3) P(2) F(5) F(7) 84.2(8) ? . . 3_565 .
F(3) P(2) F(6) F(2) 79.9(9) ? . . . .
F(3) P(2) F(6) F(5) -84.6(10) ? . . . .
F(3) P(2) F(6) F(5) 84.6(10) ? . . 3_565 3_565
F(3) P(2) F(6) F(2) -79.9(9) ? . . 3_565 .
F(3) P(2) F(7) F(4) 95.6(10) ? . . . .
F(3) P(2) F(7) F(5) -93.6(9) ? . . . 3_565
F(3) P(2) F(7) F(4) -95.6(10) ? . . 3_565 .
F(3) P(2) F(7) F(5) 93.6(9) ? . . 3_565 .
F(4) P(2) F(5) F(6) -172.4(10) ? . . . .
F(4) P(2) F(5) F(7) 6.1(10) ? . . . 3_565
F(5) P(2) F(4) F(7) -172.4(11) ? . . . .
F(5) P(2) F(4) F(7) -6.8(11) ? . . . 3_565
F(4) P(2) F(5) F(6) 172.4(10) ? . . 3_565 3_565
F(4) P(2) F(5) F(7) -6.1(10) ? . . 3_565 .
F(5) P(2) F(4) F(7) 6.8(11) ? 3_565 . . .
F(5) P(2) F(4) F(7) 172.4(11) ? 3_565 . . 3_565
F(4) P(2) F(6) F(2) 175.5(11) ? . . . .
F(4) P(2) F(6) F(5) 10.9(15) ? . . . .
F(6) P(2) F(4) F(7) 179.8(10) ? . . . .
F(6) P(2) F(4) F(7) -14.7(15) ? . . . 3_565
F(4) P(2) F(6) F(5) -10.9(15) ? . . 3_565 3_565
F(4) P(2) F(6) F(2) -175.5(11) ? . . 3_565 .
F(6) P(2) F(4) F(7) 14.7(15) ? 3_565 . . .
F(6) P(2) F(4) F(7) -179.8(10) ? 3_565 . . 3_565
F(4) P(2) F(7) F(5) 170.9(15) ? . . . 3_565
F(7) P(2) F(4) F(7) 165.6(16) ? . . . 3_565
F(4) P(2) F(7) F(5) -170.9(15) ? . . 3_565 .
F(7) P(2) F(4) F(7) -165.6(16) ? 3_565 . . .
F(5) P(2) F(5) F(6) -114(57) ? . . 3_565 3_565
F(5) P(2) F(5) F(7) 67(58) ? . . 3_565 .
F(5) P(2) F(5) F(6) 114(57) ? 3_565 . . .
F(5) P(2) F(5) F(7) -67(58) ? 3_565 . . 3_565
F(5) P(2) F(6) F(2) 164.6(15) ? . . . .
F(6) P(2) F(5) F(7) 178.5(14) ? . . . 3_565
F(5) P(2) F(6) F(5) 178.9(12) ? . . 3_565 3_565
F(5) P(2) F(6) F(2) 14.3(15) ? . . 3_565 .
F(6) P(2) F(5) F(6) 0.8(14) ? 3_565 . . .
F(6) P(2) F(5) F(7) 179.3(9) ? 3_565 . . 3_565
F(5) P(2) F(7) F(4) 10.2(15) ? . . . .
F(5) P(2) F(7) F(5) -178.9(11) ? . . . 3_565
F(7) P(2) F(5) F(6) -179.2(9) ? . . . .
F(7) P(2) F(5) F(7) -0.7(13) ? . . . 3_565
F(5) P(2) F(7) F(4) 170.9(15) ? . . 3_565 .
F(7) P(2) F(5) F(6) -178.5(14) ? 3_565 . . .
F(5) P(2) F(6) F(2) -14.3(15) ? 3_565 . . .
F(5) P(2) F(6) F(5) -178.9(12) ? 3_565 . . .
F(6) P(2) F(5) F(6) -0.8(14) ? . . 3_565 3_565
F(6) P(2) F(5) F(7) -179.3(9) ? . . 3_565 .
F(5) P(2) F(6) F(2) -164.6(15) ? 3_565 . 3_565 .
F(6) P(2) F(5) F(7) -178.5(14) ? 3_565 . 3_565 .
F(5) P(2) F(7) F(4) -170.9(15) ? 3_565 . . .
F(7) P(2) F(5) F(6) 178.5(14) ? . . 3_565 3_565
F(5) P(2) F(7) F(4) -10.2(15) ? 3_565 . 3_565 .
F(5) P(2) F(7) F(5) 178.9(11) ? 3_565 . 3_565 .
F(7) P(2) F(5) F(6) 179.2(9) ? 3_565 . 3_565 3_565
F(7) P(2) F(5) F(7) 0.7(13) ? 3_565 . 3_565 .
F(6) P(2) F(6) F(5) 179.4(10) ? . . 3_565 3_565
F(6) P(2) F(6) F(2) 14.9(10) ? . . 3_565 .
F(6) P(2) F(6) F(2) -14.9(10) ? 3_565 . . .
F(6) P(2) F(6) F(5) -179.4(10) ? 3_565 . . .
F(6) P(2) F(7) F(4) -4(18) ? . . . .
F(6) P(2) F(7) F(5) 167(18) ? . . . 3_565
F(7) P(2) F(6) F(2) 180(17) ? . . . .
F(7) P(2) F(6) F(5) 15(19) ? . . . .
F(6) P(2) F(7) F(4) 169.8(10) ? . . 3_565 .
F(6) P(2) F(7) F(5) -1.1(10) ? . . 3_565 .
F(7) P(2) F(6) F(2) 165.7(10) ? 3_565 . . .
F(7) P(2) F(6) F(5) 1.1(11) ? 3_565 . . .
F(6) P(2) F(7) F(4) -169.8(10) ? 3_565 . . .
F(6) P(2) F(7) F(5) 1.1(10) ? 3_565 . . 3_565
F(7) P(2) F(6) F(5) -1.1(11) ? . . 3_565 3_565
F(7) P(2) F(6) F(2) -165.7(10) ? . . 3_565 .
F(6) P(2) F(7) F(4) 4(18) ? 3_565 . 3_565 .
F(6) P(2) F(7) F(5) -167(18) ? 3_565 . 3_565 .
F(7) P(2) F(6) F(5) -15(19) ? 3_565 . 3_565 3_565
F(7) P(2) F(6) F(2) -180(17) ? 3_565 . 3_565 .
F(7) P(2) F(7) F(4) -9.7(10) ? . . 3_565 .
F(7) P(2) F(7) F(5) 179.5(9) ? . . 3_565 .
F(7) P(2) F(7) F(4) 9.7(10) ? 3_565 . . .
F(7) P(2) F(7) F(5) -179.5(9) ? 3_565 . . 3_565
P(2) F(2) F(6) F(5) 22(2) ? . . . .
P(2) F(2) F(6) F(5) -22(2) ? . . 3_565 3_565
F(6) F(2) F(6) P(2) -23.4(16) ? . . 3_565 .
F(6) F(2) F(6) F(5) -45(3) ? . . 3_565 3_565
F(6) F(2) F(6) P(2) 23.4(16) ? 3_565 . . .
F(6) F(2) F(6) F(5) 45(3) ? 3_565 . . .
P(2) F(4) F(7) F(5) -11.3(18) ? . . . 3_565
P(2) F(4) F(7) F(5) 11.3(18) ? . . 3_565 .
F(7) F(4) F(7) P(2) 20(2) ? . . 3_565 .
F(7) F(4) F(7) F(5) 31(3) ? . . 3_565 .
F(7) F(4) F(7) P(2) -20(2) ? 3_565 . . .
F(7) F(4) F(7) F(5) -31(3) ? 3_565 . . 3_565
P(2) F(5) F(6) F(2) -22(2) ? . . . .
P(2) F(5) F(7) F(4) -11.5(18) ? . . 3_565 .
F(6) F(5) F(7) P(2) 1.8(17) ? . . 3_565 .
F(6) F(5) F(7) F(4) -10(3) ? . . 3_565 .
F(7) F(5) F(6) P(2) -1.8(18) ? 3_565 . . .
F(7) F(5) F(6) F(2) -24(3) ? 3_565 . . .
