#------------------------------------------------------------------------------
#$Date: 2017-09-13 04:51:36 +0300 (Wed, 13 Sep 2017) $
#$Revision: 200807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/06/7120643.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_7120643
loop_
_publ_author_name
'Lei, Zhen'
'Zhang, Jin-Yuan'
'Guan, Zong-Jie'
'Wang, Quan-Ming'
_publ_section_title
;
 Intensely luminescent gold(I) phosphinopyridyl clusters: visualization of
 unsupported aurophilic interactions in solution
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06944H
_journal_year                    2017
_chemical_formula_moiety         'C138 H108 Au11 N6 P8, 5(B F4)'
_chemical_formula_sum            'C138 H108 Au11 B5 F20 N6 P8'
_chemical_formula_weight         4698.74
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2017-09-05 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   26.6485(13)
_cell_length_b                   26.6485(13)
_cell_length_c                   22.8335(19)
_cell_measurement_reflns_used    3401
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      26.1800
_cell_measurement_theta_min      3.0680
_cell_volume                     14042.6(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11116
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.939
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       block
_exptl_crystal_F_000             6516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.239
_refine_diff_density_min         -2.834
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details
;
 Flack x determined using 1786 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.504(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1103P)²+28.0450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4537
_reflns_number_total             5519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06944h2.cif
_cod_data_source_block           2
_cod_original_cell_volume        14042.6(18)
_cod_database_code               7120643
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 B2-F3 = B2-F4 = B2-F5 = B2-F6
 1.35 with sigma of 0.02
 F3-F4 = F3-F5 = F3-F6 = F4-F5 = F4-F6 = F5-F6
 2.25 with sigma of 0.02
3. Restrained planarity
 Au1, P1, N1, C13, C14, C15, C16, C17
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim B1: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
Au1 \\sim P1 \\sim N1 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002
P1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002
P1 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
P2 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
F3 \\sim F4 \\sim F5 \\sim F6 \\sim B2: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
5. Others
 Fixed Sof: F3(0.33333) F4(0.33333) F5(0.33333) F6(0.33333) B2(0.33333)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C11(H11), C10(H10), C9(H9),
 C8(H8), C14(H14), C15(H15), C16(H16), C23(H23), C22(H22), C21(H21), C20(H20),
 C19(H19)
6.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C7(C12,C11,C10,C9,C8), C17(N1,C13,C14,C15,C16), C18(C23,
 C22,C21,C20,C19)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.00348(3) 0.07392(3) 0.43129(4) 0.0446(3) Uani 1 1 d . U .
Au2 Au 0.0000 0.17054(4) 0.5000 0.0494(4) Uani 1 2 d S T P
Au3 Au 0.0000 0.0000 0.34603(10) 0.0840(7) Uani 1 3 d S T P
P1 P -0.0695(3) 0.1411(3) 0.4260(3) 0.0534(10) Uani 1 1 d . U .
P2 P 0.0000 0.0000 0.2475(7) 0.087(3) Uani 1 3 d S TU P
C1 C -0.0402(6) 0.1599(6) 0.3523(5) 0.0568(14) Uani 1 1 d . U .
C2 C 0.0132(6) 0.2099(6) 0.3453(6) 0.0580(16) Uani 1 1 d G U .
H2 H 0.0325 0.2326 0.3777 0.070 Uiso 1 1 calc R . .
C3 C 0.0378(5) 0.2260(5) 0.2899(7) 0.0591(17) Uani 1 1 d G U .
H3 H 0.0736 0.2594 0.2852 0.071 Uiso 1 1 calc R . .
C4 C 0.0090(6) 0.1921(6) 0.2416(5) 0.0598(17) Uani 1 1 d G U .
H4 H 0.0254 0.2028 0.2045 0.072 Uiso 1 1 calc R . .
C5 C -0.0445(6) 0.1421(6) 0.2486(5) 0.0597(17) Uani 1 1 d G U .
H5 H -0.0638 0.1194 0.2162 0.072 Uiso 1 1 calc R . .
C6 C -0.0691(5) 0.1260(5) 0.3040(7) 0.0589(16) Uani 1 1 d G U .
H6 H -0.1048 0.0925 0.3087 0.071 Uiso 1 1 calc R . .
C7 C -0.1186(6) 0.1687(7) 0.4323(7) 0.0552(13) Uani 1 1 d . U .
C12 C -0.1411(6) 0.1686(7) 0.4873(6) 0.0559(16) Uani 1 1 d G U .
H12 H -0.1299 0.1554 0.5197 0.067 Uiso 1 1 calc R . .
C11 C -0.1802(6) 0.1883(7) 0.4939(5) 0.0564(17) Uani 1 1 d G U .
H11 H -0.1952 0.1882 0.5307 0.068 Uiso 1 1 calc R . .
C10 C -0.1969(6) 0.2081(7) 0.4455(7) 0.0567(17) Uani 1 1 d G U .
H10 H -0.2231 0.2213 0.4499 0.068 Uiso 1 1 calc R . .
C9 C -0.1744(6) 0.2082(7) 0.3905(6) 0.0568(17) Uani 1 1 d G U .
H9 H -0.1856 0.2215 0.3582 0.068 Uiso 1 1 calc R . .
C8 C -0.1353(6) 0.1886(7) 0.3839(5) 0.0564(16) Uani 1 1 d G U .
H8 H -0.1203 0.1886 0.3471 0.068 Uiso 1 1 calc R . .
C17 C -0.1166(5) -0.0263(5) 0.4237(6) 0.0523(16) Uani 1 1 d . U .
N1 N -0.0852(4) 0.0339(5) 0.4257(3) 0.0525(15) Uani 1 1 d G U .
C13 C -0.1138(5) 0.0655(4) 0.4230(5) 0.0527(13) Uani 1 1 d G U .
C14 C -0.1738(5) 0.0368(5) 0.4183(6) 0.0525(15) Uani 1 1 d G U .
H14 H -0.1929 0.0580 0.4165 0.063 Uiso 1 1 calc R . .
C15 C -0.2052(4) -0.0233(5) 0.4163(6) 0.0526(16) Uani 1 1 d G U .
H15 H -0.2454 -0.0425 0.4132 0.063 Uiso 1 1 calc R . .
C16 C -0.1767(5) -0.0549(4) 0.4190(7) 0.0526(16) Uani 1 1 d G U .
H16 H -0.1977 -0.0952 0.4176 0.063 Uiso 1 1 calc R . .
C18 C -0.0639(7) -0.0005(10) 0.2209(9) 0.088(3) Uani 1 1 d . U .
C23 C -0.1136(9) -0.0260(9) 0.2553(7) 0.088(3) Uani 1 1 d G U .
H23 H -0.1133 -0.0422 0.2913 0.106 Uiso 1 1 calc R . .
C22 C -0.1636(7) -0.0272(9) 0.2360(9) 0.089(3) Uani 1 1 d G U .
H22 H -0.1968 -0.0443 0.2591 0.106 Uiso 1 1 calc R . .
C21 C -0.1641(7) -0.0029(9) 0.1823(9) 0.089(3) Uani 1 1 d G U .
H21 H -0.1976 -0.0037 0.1694 0.106 Uiso 1 1 calc R . .
C20 C -0.1144(9) 0.0226(9) 0.1478(7) 0.089(3) Uani 1 1 d G U .
H20 H -0.1147 0.0388 0.1119 0.107 Uiso 1 1 calc R . .
C19 C -0.0644(7) 0.0238(9) 0.1671(9) 0.088(3) Uani 1 1 d G U .
H19 H -0.0311 0.0408 0.1440 0.106 Uiso 1 1 calc R . .
F1 F -0.1474(9) 0.1594(9) 0.6278(8) 0.096(4) Uiso 1 1 d . U .
F2 F -0.2376(9) 0.1328(9) 0.6381(10) 0.105(4) Uiso 1 1 d . U .
B1 B -0.190(3) 0.144(3) 0.6667 0.100(4) Uiso 1 2 d S TU P
F3 F -0.336(3) -0.013(3) 0.5207(17) 0.152(12) Uiso 0.3333 1 d D U .
F4 F -0.322(3) -0.047(3) 0.437(3) 0.153(12) Uiso 0.3333 1 d D U .
F5 F -0.3953(19) -0.030(3) 0.444(3) 0.153(12) Uiso 0.3333 1 d D U .
F6 F -0.306(3) 0.045(2) 0.440(3) 0.151(12) Uiso 0.3333 1 d D U .
B2 B -0.339(2) -0.011(2) 0.461(2) 0.152(12) Uiso 0.3333 1 d D U .
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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
Au1 Au1 Au1 60.0 3 2
Au1 Au1 Au1 88.432(16) 5_556 2
Au1 Au1 Au1 91.358(12) 5_556 3
Au2 Au1 Au1 135.25(3) . 2
Au2 Au1 Au1 59.07(2) . 5_556
Au2 Au1 Au1 140.56(3) . 3
Au3 Au1 Au1 52.49(3) . 3
Au3 Au1 Au1 135.12(4) . 5_556
Au3 Au1 Au1 52.49(3) . 2
Au3 Au1 Au2 165.21(5) . .
C17 Au1 Au1 97.9(4) 3 5_556
C17 Au1 Au1 62.0(3) 3 3
C17 Au1 Au1 121.7(3) 3 2
C17 Au1 Au2 94.5(3) 3 .
C17 Au1 Au3 87.8(4) 3 .
C17 Au1 N1 171.1(5) 3 .
N1 Au1 Au1 90.6(2) . 5_556
N1 Au1 Au1 120.7(3) . 3
N1 Au1 Au1 60.9(3) . 2
N1 Au1 Au2 87.6(3) . .
N1 Au1 Au3 88.0(3) . .
Au1 Au2 Au1 61.87(4) 5_556 .
P1 Au2 Au1 113.94(16) 5_556 .
P1 Au2 Au1 72.46(14) . .
P1 Au2 Au1 72.46(14) 5_556 5_556
P1 Au2 Au1 113.94(16) . 5_556
P1 Au2 P1 173.0(3) . 5_556
Au1 Au3 Au1 75.03(6) . 2
Au1 Au3 Au1 75.03(6) 3 2
Au1 Au3 Au1 75.02(6) . 3
P2 Au3 Au1 135.32(4) . .
P2 Au3 Au1 135.32(4) . 3
P2 Au3 Au1 135.32(4) . 2
C1 P1 Au2 114.8(5) . .
C7 P1 Au2 115.0(6) . .
C7 P1 C1 105.1(7) . .
C13 P1 Au2 112.3(5) . .
C13 P1 C1 103.2(7) . .
C13 P1 C7 105.3(7) . .
C18 P2 Au3 109.7(9) . .
C18 P2 Au3 109.7(9) 2 .
C18 P2 Au3 109.7(9) 3 .
C18 P2 C18 109.2(9) 2 .
C18 P2 C18 109.2(9) 2 3
C18 P2 C18 109.2(9) . 3
C2 C1 P1 117.6(9) . .
C2 C1 C6 120.0 . .
C6 C1 P1 122.4(9) . .
C1 C2 H2 120.0 . .
C1 C2 C3 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 H4 120.0 . .
C3 C4 C5 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 H6 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C12 C7 P1 118.1(8) . .
C12 C7 C8 120.0 . .
C8 C7 P1 121.9(8) . .
C7 C12 H12 120.0 . .
C7 C12 C11 120.0 . .
C11 C12 H12 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C11 C10 H10 120.0 . .
C11 C10 C9 120.0 . .
C9 C10 H10 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C7 C8 H8 120.0 . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
N1 C17 Au1 118.7(6) . 2
N1 C17 C16 120.0 . .
C16 C17 Au1 121.2(6) . 2
C17 N1 Au1 118.4(6) . .
C13 N1 Au1 121.6(6) . .
C13 N1 C17 120.0 . .
N1 C13 P1 115.9(7) . .
N1 C13 C14 120.0 . .
C14 C13 P1 124.1(7) . .
C13 C14 H14 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 H15 120.0 . .
C14 C15 C16 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C23 C18 P2 118.5(13) . .
C23 C18 C19 120.0 . .
C19 C18 P2 121.5(13) . .
C18 C23 H23 120.0 . .
C22 C23 C18 120.0 . .
C22 C23 H23 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C21 C20 H20 120.0 . .
C21 C20 C19 120.0 . .
C19 C20 H20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
F1 B1 F1 108(5) . 12_456
F1 B1 F2 112.0(13) . 12_456
F1 B1 F2 112.0(13) 12_456 .
F1 B1 F2 108.2(13) 12_456 12_456
F1 B1 F2 108.2(13) . .
F2 B1 F2 108(5) 12_456 .
F3 F3 F6 172(10) 4_556 4_556
F3 F3 B2 30(5) 4_556 .
F6 F3 B2 143(5) 4_556 .
B2 F3 F3 96(10) 4_556 4_556
B2 F3 F6 92(8) 4_556 4_556
B2 F3 B2 125(7) 4_556 .
F3 F6 B2 31(5) 4_556 .
F3 B2 F3 54(7) 4_556 .
F3 B2 F4 128(6) 4_556 .
F3 B2 F5 124(6) 4_556 .
F3 B2 F6 58(7) 4_556 .
F3 B2 B2 37(5) 4_556 4_556
F3 B2 B2 18(3) . 4_556
F4 B2 F3 108(2) . .
F4 B2 F5 108(2) . .
F4 B2 B2 123(3) . 4_556
F5 B2 F3 110(2) . .
F5 B2 B2 111(3) . 4_556
F6 B2 F3 112(3) . .
F6 B2 F4 111(3) . .
F6 B2 F5 108(2) . .
F6 B2 B2 95(4) . 4_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au1 3.3343(13) 3
Au1 Au1 3.3344(13) 2
Au1 Au1 3.1419(18) 5_556
Au1 Au2 3.0561(13) .
Au1 Au3 2.7378(18) .
Au1 C17 2.012(9) 3
Au1 N1 2.053(9) .
Au2 Au1 3.0560(13) 5_556
Au2 P1 2.333(6) .
Au2 P1 2.333(6) 5_556
Au3 Au1 2.7379(18) 3
Au3 Au1 2.7379(18) 2
Au3 P2 2.250(17) .
P1 C1 1.816(12) .
P1 C7 1.800(10) .
P1 C13 1.756(11) .
P2 C18 1.803(16) 2
P2 C18 1.803(16) 3
P2 C18 1.803(16) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 H2 0.9300 .
C2 C3 1.3900 .
C3 H3 0.9300 .
C3 C4 1.3900 .
C4 H4 0.9300 .
C4 C5 1.3900 .
C5 H5 0.9300 .
C5 C6 1.3900 .
C6 H6 0.9300 .
C7 C12 1.3900 .
C7 C8 1.3900 .
C12 H12 0.9300 .
C12 C11 1.3900 .
C11 H11 0.9300 .
C11 C10 1.3900 .
C10 H10 0.9300 .
C10 C9 1.3900 .
C9 H9 0.9300 .
C9 C8 1.3900 .
C8 H8 0.9300 .
C17 Au1 2.012(9) 2
C17 N1 1.3900 .
C17 C16 1.3900 .
N1 C13 1.3900 .
C13 C14 1.3900 .
C14 H14 0.9300 .
C14 C15 1.3900 .
C15 H15 0.9300 .
C15 C16 1.3900 .
C16 H16 0.9300 .
C18 C23 1.3900 .
C18 C19 1.3900 .
C23 H23 0.9300 .
C23 C22 1.3900 .
C22 H22 0.9300 .
C22 C21 1.3900 .
C21 H21 0.9300 .
C21 C20 1.3900 .
C20 H20 0.9300 .
C20 C19 1.3900 .
C19 H19 0.9300 .
F1 B1 1.33(4) .
F2 B1 1.33(4) .
B1 F1 1.33(4) 12_456
B1 F2 1.33(4) 12_456
F3 F3 1.12(9) 4_556
F3 F6 1.16(9) 4_556
F3 B2 0.70(10) 4_556
F3 B2 1.38(3) .
F4 B2 1.37(3) .
F5 B2 1.37(3) .
F6 F3 1.16(9) 4_556
F6 B2 1.37(3) .
B2 F3 0.70(10) 4_556
B2 B2 1.87(9) 4_556
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_4
Au1 C17 N1 Au1 3.7(7) 2 .
Au1 C17 N1 C13 -177.3(8) 2 .
Au1 C17 C16 C15 177.3(8) 2 .
Au1 N1 C13 P1 -1.1(8) . .
Au1 N1 C13 C14 179.0(4) . .
Au2 P1 C1 C2 -30.4(10) . .
Au2 P1 C1 C6 149.0(7) . .
Au2 P1 C7 C12 -43.1(10) . .
Au2 P1 C7 C8 138.4(7) . .
Au2 P1 C13 N1 -46.2(7) . .
Au2 P1 C13 C14 133.7(4) . .
Au3 P2 C18 C23 -28.4(13) . .
Au3 P2 C18 C19 151.7(10) . .
P1 C1 C2 C3 179.4(11) . .
P1 C1 C6 C5 -179.4(12) . .
P1 C7 C12 C11 -178.5(12) . .
P1 C7 C8 C9 178.5(12) . .
P1 C13 C14 C15 -179.9(8) . .
P2 C18 C23 C22 -179.9(17) . .
P2 C18 C19 C20 179.9(17) . .
C1 P1 C7 C12 -170.3(9) . .
C1 P1 C7 C8 11.2(11) . .
C1 P1 C13 N1 78.0(8) . .
C1 P1 C13 C14 -102.1(6) . .
C1 C2 C3 C4 0.0 . .
C2 C1 C6 C5 0.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C4 C5 C6 C1 0.0 . .
C6 C1 C2 C3 0.0 . .
C7 P1 C1 C2 96.9(10) . .
C7 P1 C1 C6 -83.7(10) . .
C7 P1 C13 N1 -172.0(7) . .
C7 P1 C13 C14 7.9(7) . .
C7 C12 C11 C10 0.0 . .
C12 C7 C8 C9 0.0 . .
C12 C11 C10 C9 0.0 . .
C11 C10 C9 C8 0.0 . .
C10 C9 C8 C7 0.0 . .
C8 C7 C12 C11 0.0 . .
C17 N1 C13 P1 179.9(7) . .
C17 N1 C13 C14 0.0 . .
N1 C17 C16 C15 0.0 . .
N1 C13 C14 C15 0.0 . .
C13 P1 C1 C2 -152.9(8) . .
C13 P1 C1 C6 26.5(10) . .
C13 P1 C7 C12 81.0(9) . .
C13 P1 C7 C8 -97.5(9) . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 C17 0.0 . .
C16 C17 N1 Au1 -179.0(4) . .
C16 C17 N1 C13 0.0 . .
C18 P2 C18 C23 -148.8(14) 3 .
C18 P2 C18 C23 91.9(19) 2 .
C18 P2 C18 C19 31.4(17) 3 .
C18 P2 C18 C19 -88.0(11) 2 .
C18 C23 C22 C21 0.0 . .
C23 C18 C19 C20 0.0 . .
C23 C22 C21 C20 0.0 . .
C22 C21 C20 C19 0.0 . .
C21 C20 C19 C18 0.0 . .
C19 C18 C23 C22 0.0 . .
F3 F3 B2 F4 124(6) 4_556 .
F3 F3 B2 F5 -118(6) 4_556 .
F3 F3 B2 F6 1(5) 4_556 .
F3 F3 B2 B2 -21(14) 4_556 4_556
F3 F6 B2 F3 -1(5) 4_556 .
F3 F6 B2 F4 -122(6) 4_556 .
F3 F6 B2 F5 119(6) 4_556 .
F3 F6 B2 B2 5(7) 4_556 4_556
F6 F3 B2 F3 -174(8) 4_556 4_556
F6 F3 B2 F4 -50(13) 4_556 .
F6 F3 B2 F5 68(13) 4_556 .
F6 F3 B2 F6 -173(12) 4_556 .
F6 F3 B2 B2 165(19) 4_556 4_556
B2 F3 B2 F3 21(14) 4_556 4_556
B2 F3 B2 F4 145(9) 4_556 .
B2 F3 B2 F5 -97(9) 4_556 .
B2 F3 B2 F6 22(10) 4_556 .
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 -0.007 -0.004 -0.002 4654 805 ' '
2 0.000 0.643 0.000 7 1 ' '
3 0.024 0.691 0.333 9 2 ' '
4 -0.024 0.667 0.667 9 1 ' '
5 0.309 0.333 0.333 8 1 ' '
6 0.333 0.309 0.667 8 1 ' '
7 0.357 0.357 0.000 9 2 ' '
8 0.643 1.000 0.000 7 1 ' '
9 0.667 0.976 0.333 9 1 ' '
10 0.690 0.024 0.667 9 2 ' '
