#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/49/1514974.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_1514974
loop_
_publ_author_name
'Wei, Siping'
'Li, Xiyu'
'Yang, Zhuang'
'Lan, Jingbo'
'Gao, Ge'
'Xue, Ying'
'You, Jingsong'
_publ_section_title
;
 Ligand-switching and counteranion-induced hierarchical self-assembly of
 silver-NHC complexes
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              359
_journal_paper_doi               10.1039/c1sc00615k
_journal_volume                  3
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         '3(C30 H28 Au N6 O2), 9(B1 F2)'
_chemical_formula_sum            'C90 H84 Au3 B3 F12 N18 O6'
_chemical_formula_weight         2365.09
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-02-11
_audit_creation_method
;
Olex2 1.1
(compiled 2011.01.21 svn.r1625, GUI svn.r3464)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.4164(4)
_cell_length_b                   17.4164(4)
_cell_length_c                   18.8187(4)
_cell_measurement_reflns_used    7210
_cell_measurement_temperature    294.15
_cell_measurement_theta_max      29.1925
_cell_measurement_theta_min      2.904
_cell_volume                     4943.53(19)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      294.15
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega -79.00 28.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -16.8924 0.0000 30.0000 107

2 omega -53.00 -19.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 19.8611 -38.0000 120.0000 34
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0255371
_diffrn_orient_matrix_UB_12      0.018961
_diffrn_orient_matrix_UB_13      -0.0117863
_diffrn_orient_matrix_UB_21      0.0265997
_diffrn_orient_matrix_UB_22      0.0159201
_diffrn_orient_matrix_UB_23      -0.0309976
_diffrn_orient_matrix_UB_31      -0.0291843
_diffrn_orient_matrix_UB_32      -0.0399797
_diffrn_orient_matrix_UB_33      -0.0179247
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13406
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.526
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.74876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colurless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6306
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0627P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                4581
_reflns_number_total             6306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00615k.txt
_cod_data_source_block           20101008_S3_WSP
_cod_original_cell_volume        4943.51(18)
_cod_database_code               1514974
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, 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
Au1 Au 0.835701(16) 0.540957(16) 0.86704(3) 0.03312(9) Uani 1 1 d .
F1 F 0.7404(4) 0.3334(4) 0.7195(3) 0.0683(17) Uiso 1 1 d .
F2 F 0.6667 0.3333 0.6377(11) 0.167(7) Uiso 1 3 d S
F3 F 0.6369(6) 0.3896(7) 0.2698(5) 0.131(3) Uiso 1 1 d .
F4 F 0.6667 0.3333 0.1786(10) 0.136(5) Uiso 1 3 d S
F5 F 0.7509(4) 0.3625(4) -0.0063(3) 0.0607(16) Uiso 1 1 d .
F6 F 0.6667 0.3333 -0.1005(6) 0.085(3) Uiso 1 3 d S
O1 O 0.8778(5) 0.5910(5) 0.5698(4) 0.0479(19) Uani 1 1 d .
O2 O 0.8428(5) 0.5587(5) 1.1691(5) 0.054(2) Uani 1 1 d .
N1 N 0.8678(5) 0.5377(4) 0.7092(4) 0.0256(17) Uani 1 1 d .
N2 N 0.9406(4) 0.4681(4) 0.6914(3) 0.0310(15) Uani 1 1 d .
N3 N 0.9208(4) 0.4705(4) 0.7629(3) 0.0270(14) Uani 1 1 d .
N4 N 0.8136(5) 0.5607(5) 1.0255(4) 0.0301(17) Uani 1 1 d .
N5 N 0.8814(4) 0.3000(4) 1.0383(3) 0.0356(16) Uani 1 1 d .
N6 N 0.8565(4) 0.2791(4) 0.9681(3) 0.0239(13) Uani 1 1 d .
C1 C 0.9044(5) 0.5084(5) 0.6606(5) 0.0350(19) Uani 1 1 d .
C2 C 0.9025(6) 0.5248(6) 0.5830(5) 0.044(2) Uani 1 1 d .
H2B H 0.9606 0.5442 0.5628 0.053 Uiso 1 1 calc R
H2A H 0.8604 0.4700 0.5598 0.053 Uiso 1 1 calc R
C3 C 0.8038(5) 0.5776(6) 0.6110(5) 0.040(2) Uani 1 1 d .
H3A H 0.7555 0.5174 0.6042 0.048 Uiso 1 1 calc R
H3B H 0.7841 0.6178 0.5951 0.048 Uiso 1 1 calc R
C4 C 0.8274(5) 0.5932(5) 0.6894(4) 0.029(2) Uani 1 1 d .
H4 H 0.7736 0.5749 0.7175 0.035 Uiso 1 1 calc R
C5 C 0.8965(5) 0.6907(5) 0.7065(5) 0.040(2) Uani 1 1 d .
H5B H 0.9169 0.6940 0.7550 0.048 Uiso 1 1 calc R
H5A H 0.9472 0.7096 0.6754 0.048 Uiso 1 1 calc R
C6 C 0.8614(6) 0.7540(5) 0.6983(5) 0.043(2) Uani 1 1 d .
C7 C 0.7991(9) 0.7506(8) 0.7427(7) 0.086(4) Uani 1 1 d .
H7 H 0.7768 0.7080 0.7784 0.103 Uiso 1 1 calc R
C8 C 0.7673(9) 0.8102(9) 0.7363(9) 0.097(5) Uani 1 1 d .
H8 H 0.7261 0.8090 0.7684 0.117 Uiso 1 1 calc R
C9 C 0.7963(10) 0.8662(8) 0.6853(12) 0.116(6) Uani 1 1 d .
H9 H 0.7752 0.9057 0.6823 0.140 Uiso 1 1 calc R
C10 C 0.8548(8) 0.8728(7) 0.6355(9) 0.091(5) Uani 1 1 d .
H10 H 0.8734 0.9147 0.5993 0.109 Uiso 1 1 calc R
C11 C 0.8868(6) 0.8115(6) 0.6415(6) 0.062(3) Uani 1 1 d .
H11 H 0.9246 0.8105 0.6070 0.075 Uiso 1 1 calc R
C12 C 0.8766(4) 0.5140(4) 0.7736(4) 0.0232(15) Uani 1 1 d .
C13 C 0.9491(4) 0.4291(4) 0.8137(4) 0.0247(15) Uani 1 1 d .
C14 C 0.8891(3) 0.3736(3) 0.8668(7) 0.0253(12) Uani 1 1 d .
H14 H 0.8312 0.3629 0.8683 0.030 Uiso 1 1 calc R
C15 C 0.9178(5) 0.3373(5) 0.9142(3) 0.0235(15) Uani 1 1 d .
C16 C 1.0049(5) 0.3551(5) 0.9174(4) 0.0304(17) Uani 1 1 d .
H16 H 1.0214 0.3286 0.9524 0.036 Uiso 1 1 calc R
C17 C 1.0670(4) 0.4116(5) 0.8693(7) 0.0330(16) Uani 1 1 d .
H17 H 1.1260 0.4258 0.8720 0.040 Uiso 1 1 calc R
C18 C 1.0359(5) 0.4486(5) 0.8134(4) 0.0353(18) Uani 1 1 d .
H18 H 1.0746 0.4848 0.7782 0.042 Uiso 1 1 calc R
C19 C 0.8111(6) 0.2414(5) 1.0726(4) 0.0370(19) Uani 1 1 d .
C20 C 0.7618(6) 0.5568(7) 1.1500(4) 0.047(2) Uani 1 1 d .
H20B H 0.7579 0.6032 1.1753 0.056 Uiso 1 1 calc R
H20A H 0.7115 0.5003 1.1638 0.056 Uiso 1 1 calc R
C21 C 0.8557(6) 0.5008(6) 1.1245(5) 0.045(2) Uani 1 1 d .
H21A H 0.8008 0.4447 1.1199 0.054 Uiso 1 1 calc R
H21B H 0.9003 0.4894 1.1446 0.054 Uiso 1 1 calc R
C22 C 0.8865(6) 0.5458(6) 1.0500(5) 0.033(2) Uani 1 1 d .
H22 H 0.8908 0.5042 1.0175 0.040 Uiso 1 1 calc R
C23 C 0.9753(5) 0.6304(6) 1.0526(4) 0.039(2) Uani 1 1 d .
H23A H 0.9685 0.6737 1.0803 0.046 Uiso 1 1 calc R
H23B H 1.0167 0.6184 1.0777 0.046 Uiso 1 1 calc R
C24 C 1.0150(5) 0.6711(6) 0.9827(5) 0.042(2) Uani 1 1 d .
C25 C 1.0130(8) 0.7429(7) 0.9540(6) 0.068(3) Uani 1 1 d .
H25 H 0.9856 0.7692 0.9784 0.081 Uiso 1 1 calc R
C26 C 1.0516(10) 0.7754(8) 0.8890(6) 0.089(4) Uani 1 1 d .
H26 H 1.0509 0.8248 0.8709 0.107 Uiso 1 1 calc R
C27 C 1.0886(8) 0.7407(7) 0.8520(6) 0.079(4) Uani 1 1 d .
H27 H 1.1132 0.7640 0.8078 0.094 Uiso 1 1 calc R
C28 C 1.0912(7) 0.6732(8) 0.8771(8) 0.080(4) Uani 1 1 d .
H28 H 1.1214 0.6514 0.8508 0.095 Uiso 1 1 calc R
C29 C 1.0538(7) 0.6322(8) 0.9380(6) 0.067(3) Uani 1 1 d .
H29 H 1.0528 0.5802 0.9511 0.080 Uiso 1 1 calc R
C30 C 0.7872(5) 0.5636(5) 0.9594(4) 0.0267(16) Uani 1 1 d .
B1 B 0.6667 0.3333 0.7035(12) 0.057(5) Uiso 1 3 d S
B2 B 0.6667 0.3333 0.2751(19) 0.117(11) Uiso 1 3 d S
B3 B 0.6667 0.3333 -0.0225(8) 0.029(3) Uiso 1 3 d S
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'
B B 0.0013 0.0007 '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'
Au Au -2.0133 8.8022 '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
F1 B1 F1 115.0(7) 5_665 3_655
F1 B1 F1 115.0(7) . 5_665
F1 B1 F1 115.0(7) . 3_655
F2 B1 F1 103.2(10) . 3_655
F2 B1 F1 103.2(10) . 5_665
F2 B1 F1 103.2(10) . .
F3 B2 F3 119.4(4) 5_665 3_655
F3 B2 F3 119.5(4) 5_665 .
F3 B2 F3 119.5(4) 3_655 .
F3 B2 F4 85.7(17) . .
F3 B2 F4 85.7(17) 3_655 .
F3 B2 F4 85.7(17) 5_665 .
F5 B3 F5 114.9(5) 5_665 3_655
F5 B3 F5 114.9(5) . 3_655
F5 B3 F5 114.9(5) . 5_665
F5 B3 F6 103.3(7) 3_655 .
F5 B3 F6 103.3(7) . .
F5 B3 F6 103.3(7) 5_665 .
O1 C2 C1 111.6(7) . .
O1 C2 H2B 109.3 . .
O1 C2 H2A 109.3 . .
O1 C3 H3A 109.4 . .
O1 C3 H3B 109.4 . .
O1 C3 C4 111.1(7) . .
O2 C20 C19 110.7(8) . 3_655
O2 C20 H20B 109.5 . .
O2 C20 H20A 109.5 . .
O2 C21 H21A 110.1 . .
O2 C21 H21B 110.1 . .
O2 C21 C22 108.1(8) . .
N1 C1 C2 121.9(7) . .
N1 C4 C3 107.3(7) . .
N1 C4 H4 109.7 . .
N1 C4 C5 107.4(6) . .
N1 C12 Au1 127.9(5) . .
N1 C12 N3 103.2(6) . .
N2 N3 C13 118.6(6) . .
N2 C1 N1 110.6(8) . .
N2 C1 C2 127.4(8) . .
N3 C12 Au1 128.9(5) . .
N4 C19 C20 122.5(8) 5_665 5_665
N4 C22 C21 104.8(7) . .
N4 C22 H22 108.8 . .
N4 C22 C23 112.7(7) . .
N4 C30 Au1 126.7(6) . .
N5 N6 C15 117.4(6) . .
N5 C19 N4 110.1(7) . 5_665
N5 C19 C20 127.0(8) . 5_665
N6 C30 Au1 129.0(5) 3_655 .
N6 C30 N4 104.1(6) 3_655 .
C1 N1 C4 122.5(7) . .
C1 N2 N3 102.8(6) . .
C1 C2 H2B 109.3 . .
C1 C2 H2A 109.3 . .
H2B C2 H2A 108.0 . .
C3 O1 C2 112.5(7) . .
C3 C4 H4 109.7 . .
C3 C4 C5 113.0(7) . .
H3A C3 H3B 108.0 . .
C4 C3 H3A 109.4 . .
C4 C3 H3B 109.4 . .
C4 C5 H5B 108.8 . .
C4 C5 H5A 108.8 . .
C5 C4 H4 109.7 . .
H5B C5 H5A 107.7 . .
C6 C5 C4 113.7(7) . .
C6 C5 H5B 108.8 . .
C6 C5 H5A 108.8 . .
C6 C7 H7 119.3 . .
C6 C7 C8 121.4(11) . .
C6 C11 C10 119.9(11) . .
C6 C11 H11 120.1 . .
C7 C6 C5 121.0(9) . .
C7 C6 C11 118.2(9) . .
C7 C8 H8 120.8 . .
C8 C7 H7 119.3 . .
C8 C9 H9 117.2 . .
C8 C9 C10 125.6(11) . .
C9 C8 C7 118.4(13) . .
C9 C8 H8 120.8 . .
C9 C10 H10 121.9 . .
C9 C10 C11 116.2(12) . .
C10 C9 H9 117.2 . .
C10 C11 H11 120.1 . .
C11 C6 C5 120.6(8) . .
C11 C10 H10 121.9 . .
C12 Au1 C30 176.7(3) . .
C12 N1 C1 110.7(7) . .
C12 N1 C4 126.7(7) . .
C12 N3 N2 112.5(6) . .
C12 N3 C13 128.8(6) . .
C13 C14 H14 120.8 . .
C13 C18 C17 119.3(7) . .
C13 C18 H18 120.3 . .
C14 C13 N3 119.6(6) . .
C14 C15 N6 118.8(6) . .
C14 C15 C16 123.4(7) . .
C15 C14 C13 118.3(6) . .
C15 C14 H14 120.8 . .
C15 C16 H16 119.6 . .
C16 C15 N6 117.7(6) . .
C16 C17 H17 121.5 . .
C16 C17 C18 116.9(6) . .
C17 C16 C15 120.8(7) . .
C17 C16 H16 119.6 . .
C17 C18 H18 120.3 . .
C18 C13 N3 119.2(6) . .
C18 C13 C14 121.0(7) . .
C18 C17 H17 121.5 . .
C19 N4 C22 121.7(7) 3_655 .
C19 N5 N6 102.7(6) . .
C19 C20 H20B 109.5 3_655 .
C19 C20 H20A 109.5 3_655 .
H20B C20 H20A 108.1 . .
C21 O2 C20 109.7(7) . .
C21 C22 H22 108.8 . .
H21A C21 H21B 108.4 . .
C22 C21 H21A 110.1 . .
C22 C21 H21B 110.1 . .
C22 C23 H23A 108.3 . .
C22 C23 H23B 108.3 . .
C23 C22 C21 112.8(7) . .
C23 C22 H22 108.8 . .
H23A C23 H23B 107.4 . .
C24 C23 C22 116.1(7) . .
C24 C23 H23A 108.3 . .
C24 C23 H23B 108.3 . .
C24 C25 H25 120.2 . .
C24 C29 H29 121.0 . .
C25 C24 C23 124.0(9) . .
C25 C24 C29 115.3(9) . .
C25 C26 H26 118.5 . .
C26 C25 C24 119.5(11) . .
C26 C25 H25 120.2 . .
C26 C27 H27 120.5 . .
C26 C27 C28 119.0(12) . .
C27 C26 C25 123.0(11) . .
C27 C26 H26 118.5 . .
C27 C28 H28 117.6 . .
C27 C28 C29 124.9(13) . .
C28 C27 H27 120.5 . .
C28 C29 C24 117.9(11) . .
C28 C29 H29 121.0 . .
C29 C24 C23 120.5(9) . .
C29 C28 H28 117.6 . .
C30 N4 C19 108.9(7) . 3_655
C30 N4 C22 129.3(7) . .
C30 N6 N5 114.2(6) 5_665 .
C30 N6 C15 128.2(6) 5_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C12 2.038(7) .
Au1 C30 2.055(7) .
F1 B1 1.318(8) .
F2 B1 1.24(2) .
F3 B2 1.322(10) .
F4 B2 1.81(4) .
F5 B3 1.326(7) .
F6 B3 1.467(18) .
O1 C2 1.439(11) .
O1 C3 1.419(11) .
O2 C20 1.440(12) .
O2 C21 1.415(13) .
N1 C1 1.352(10) .
N1 C4 1.499(12) .
N1 C12 1.315(10) .
N2 N3 1.393(8) .
N2 C1 1.292(10) .
N3 C12 1.339(9) .
N3 C13 1.425(9) .
N4 C19 1.370(10) 3_655
N4 C22 1.491(13) .
N4 C30 1.337(10) .
N5 N6 1.383(8) .
N5 C19 1.306(10) .
N6 C15 1.453(9) .
N6 C30 1.302(9) 5_665
C1 C2 1.492(11) .
C2 H2B 0.9700 .
C2 H2A 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.519(12) .
C4 H4 0.9800 .
C4 C5 1.547(11) .
C5 H5B 0.9700 .
C5 H5A 0.9700 .
C5 C6 1.512(11) .
C6 C7 1.348(14) .
C6 C11 1.378(13) .
C7 H7 0.9300 .
C7 C8 1.406(16) .
C8 H8 0.9300 .
C8 C9 1.28(2) .
C9 H9 0.9300 .
C9 C10 1.35(2) .
C10 H10 0.9300 .
C10 C11 1.435(15) .
C11 H11 0.9300 .
C13 C14 1.419(12) .
C13 C18 1.373(10) .
C14 H14 0.9300 .
C14 C15 1.326(12) .
C15 C16 1.389(10) .
C16 H16 0.9300 .
C16 C17 1.376(14) .
C17 H17 0.9300 .
C17 C18 1.471(14) .
C18 H18 0.9300 .
C19 N4 1.370(10) 5_665
C19 C20 1.479(10) 5_665
C20 C19 1.479(10) 3_655
C20 H20B 0.9700 .
C20 H20A 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.564(13) .
C22 H22 0.9800 .
C22 C23 1.511(12) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.490(12) .
C24 C25 1.381(13) .
C24 C29 1.442(13) .
C25 H25 0.9300 .
C25 C26 1.374(14) .
C26 H26 0.9300 .
C26 C27 1.287(16) .
C27 H27 0.9300 .
C27 C28 1.288(16) .
C28 H28 0.9300 .
C28 C29 1.335(16) .
C29 H29 0.9300 .
C30 N6 1.302(9) 3_655
B1 F1 1.318(8) 3_655
B1 F1 1.318(8) 5_665
B2 F3 1.322(10) 5_665
B2 F3 1.322(10) 3_655
B3 F5 1.326(7) 3_655
B3 F5 1.326(7) 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_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C3 C4 N1 -52.3(8) . .
O1 C3 C4 C5 65.8(9) . .
O2 C21 C22 N4 -59.0(8) . .
O2 C21 C22 C23 63.9(10) . .
N1 C1 C2 O1 13.9(12) . .
N1 C4 C5 C6 -172.6(7) . .
N2 N3 C12 Au1 -177.5(5) . .
N2 N3 C12 N1 0.8(8) . .
N2 N3 C13 C14 -134.1(7) . .
N2 N3 C13 C18 50.4(9) . .
N2 C1 C2 O1 -164.5(8) . .
N3 N2 C1 N1 2.6(9) . .
N3 N2 C1 C2 -178.9(8) . .
N3 C13 C14 C15 -178.7(7) . .
N3 C13 C18 C17 175.1(7) . .
N4 C22 C23 C24 -69.5(10) . .
N5 N6 C15 C14 -124.3(8) . .
N5 N6 C15 C16 52.7(9) . .
N6 N5 C19 N4 1.0(8) . 5_665
N6 N5 C19 C20 -172.1(8) . 5_665
N6 C15 C16 C17 -178.2(7) . .
C1 N1 C4 C3 21.8(10) . .
C1 N1 C4 C5 -100.0(9) . .
C1 N1 C12 Au1 179.2(5) . .
C1 N1 C12 N3 0.8(8) . .
C1 N2 N3 C12 -2.2(8) . .
C1 N2 N3 C13 178.3(6) . .
C2 O1 C3 C4 67.9(10) . .
C3 O1 C2 C1 -45.5(11) . .
C3 C4 C5 C6 69.2(9) . .
C4 N1 C1 N2 174.9(7) . .
C4 N1 C1 C2 -3.7(12) . .
C4 N1 C12 Au1 2.0(11) . .
C4 N1 C12 N3 -176.3(7) . .
C4 C5 C6 C7 68.1(13) . .
C4 C5 C6 C11 -106.4(10) . .
C5 C6 C7 C8 178.8(11) . .
C5 C6 C11 C10 -178.2(9) . .
C6 C7 C8 C9 3(2) . .
C7 C6 C11 C10 7.1(15) . .
C7 C8 C9 C10 1(3) . .
C8 C9 C10 C11 0(2) . .
C9 C10 C11 C6 -3.8(17) . .
C11 C6 C7 C8 -6.6(19) . .
C12 Au1 C30 N4 133(5) . .
C12 Au1 C30 N6 -41(5) . 3_655
C12 N1 C1 N2 -2.3(10) . .
C12 N1 C1 C2 179.0(8) . .
C12 N1 C4 C3 -161.4(7) . .
C12 N1 C4 C5 76.8(9) . .
C12 N3 C13 C14 46.5(11) . .
C12 N3 C13 C18 -129.0(8) . .
C13 N3 C12 Au1 1.9(11) . .
C13 N3 C12 N1 -179.8(7) . .
C13 C14 C15 N6 -179.0(7) . .
C13 C14 C15 C16 4.2(12) . .
C14 C13 C18 C17 -0.3(11) . .
C14 C15 C16 C17 -1.3(12) . .
C15 C16 C17 C18 -2.4(12) . .
C16 C17 C18 C13 3.1(12) . .
C18 C13 C14 C15 -3.3(12) . .
C19 N4 C22 C21 25.8(10) 3_655 .
C19 N4 C22 C23 -97.1(9) 3_655 .
C19 N4 C30 Au1 -173.3(6) 3_655 .
C19 N4 C30 N6 2.4(8) 3_655 3_655
C19 N5 N6 C15 174.8(6) . .
C19 N5 N6 C30 0.6(8) . 5_665
C20 O2 C21 C22 75.0(9) . .
C21 O2 C20 C19 -50.2(10) . 3_655
C21 C22 C23 C24 172.2(8) . .
C22 N4 C30 Au1 3.8(11) . .
C22 N4 C30 N6 179.4(7) . 3_655
C22 C23 C24 C25 101.5(11) . .
C22 C23 C24 C29 -74.3(11) . .
C23 C24 C25 C26 -180.0(10) . .
C23 C24 C29 C28 -177.7(9) . .
C24 C25 C26 C27 2(2) . .
C25 C24 C29 C28 6.2(14) . .
C25 C26 C27 C28 -1(2) . .
C26 C27 C28 C29 4(2) . .
C27 C28 C29 C24 -6.4(18) . .
C29 C24 C25 C26 -4.0(15) . .
C30 Au1 C12 N1 67(5) . .
C30 Au1 C12 N3 -115(5) . .
C30 N4 C22 C21 -150.8(8) . .
C30 N4 C22 C23 86.2(10) . .
C30 N6 C15 C14 49.0(11) 5_665 .
C30 N6 C15 C16 -133.9(8) 5_665 .
