#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:14:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178741 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/52/4085263.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_4085263
loop_
_publ_author_name
'Lazreg, Faïma'
'Cordes, David B.'
'Slawin, Alexandra M. Z.'
'Cazin, Catherine S. J.'
_publ_section_title
;
 Synthesis of Homoleptic and Heteroleptic Bis-N-heterocylic Carbene Group
 11 Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              419
_journal_paper_doi               10.1021/om500882t
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C42 H62 Au N4, B F4'
_chemical_formula_sum            'C42 H62 Au B F4 N4'
_chemical_formula_weight         906.75
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.549(5)
_cell_length_b                   15.982(4)
_cell_length_c                   13.157(3)
_cell_measurement_reflns_used    8409
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.55
_cell_volume                     4320.9(18)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13508
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         2.237
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.466
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.230
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0276P)²+4.2791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                2021
_reflns_number_total             2099
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om500882t_si_002.cif
_cod_data_source_block           14b
_cod_depositor_comments
'Adding full bibliography for 4085255--4085264.cif.'
_cod_original_cell_volume        4321.1(17)
_cod_database_code               4085263
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,+Z
3 +X,-Y,1/2+Z
4 -X,-Y,1/2+Z
5 -X,-Y,-Z
6 +X,-Y,-Z
7 -X,+Y,1/2-Z
8 +X,+Y,1/2-Z
9 1/2+X,1/2+Y,+Z
10 1/2-X,1/2+Y,+Z
11 1/2+X,1/2-Y,1/2+Z
12 1/2-X,1/2-Y,1/2+Z
13 1/2-X,1/2-Y,-Z
14 1/2+X,1/2-Y,-Z
15 1/2-X,1/2+Y,1/2-Z
16 1/2+X,1/2+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
Au1 Au 0.5000 0.16277(2) 0.2500 0.02132(9) Uani 1.0 4 d .
F1 F 0.5554(2) 0.7082(2) 0.2500 0.0979(13) Uani 1.0 8 d .
F2 F 0.5000 0.60769(18) 0.1645(2) 0.0863(11) Uani 1.0 8 d .
N2 N 0.44744(15) 0.33766(15) 0.2500 0.0213(7) Uani 1.0 8 d .
N12 N 0.44775(15) -0.01530(18) 0.2500 0.0288(8) Uani 1.0 8 d .
C1 C 0.5000 0.2895(3) 0.2500 0.0188(11) Uani 1.0 4 d .
C3 C 0.46285(18) 0.4281(2) 0.2500 0.0294(9) Uani 1.0 8 d .
C4 C 0.38180(17) 0.3076(2) 0.2500 0.0232(8) Uani 1.0 8 d .
C5 C 0.35060(13) 0.29513(16) 0.3433(2) 0.0301(7) Uani 1.0 16 d .
C6 C 0.28549(13) 0.27047(18) 0.3405(3) 0.0395(8) Uani 1.0 16 d .
C7 C 0.2534(2) 0.2588(3) 0.2500 0.0417(11) Uani 1.0 8 d .
C8 C 0.38603(14) 0.30460(19) 0.4439(2) 0.0364(7) Uani 1.0 16 d .
C9 C 0.35279(17) 0.3684(2) 0.5135(3) 0.0533(9) Uani 1.0 16 d .
C10 C 0.39275(18) 0.2198(2) 0.4973(3) 0.0569(10) Uani 1.0 16 d .
C11 C 0.5000 0.0355(3) 0.2500 0.0243(12) Uani 1.0 4 d .
C13 C 0.4674(2) -0.0981(2) 0.2500 0.0345(10) Uani 1.0 8 d .
C14 C 0.38003(18) 0.0142(2) 0.2500 0.0279(9) Uani 1.0 8 d .
C15 C 0.34392(15) -0.0135(2) 0.1550(3) 0.0471(8) Uani 1.0 16 d .
C16 C 0.27565(16) 0.0239(3) 0.1550(3) 0.0602(10) Uani 1.0 16 d .
C17 C 0.2384(2) 0.0009(3) 0.2500 0.0672(16) Uani 1.0 8 d .
B1 B 0.5000 0.6580(4) 0.2500 0.065(3) Uani 1.0 4 d .
H6 H 0.2628 0.2616 0.4025 0.0473 Uiso 1.0 16 calc R
H7 H 0.2089 0.2426 0.2500 0.0500 Uiso 1.0 8 calc R
H8 H 0.4309 0.3256 0.4289 0.0437 Uiso 1.0 16 calc R
H9A H 0.3085 0.3497 0.5288 0.0639 Uiso 1.0 16 calc R
H9B H 0.3511 0.4229 0.4794 0.0639 Uiso 1.0 16 calc R
H9C H 0.3775 0.3736 0.5769 0.0639 Uiso 1.0 16 calc R
H10A H 0.4150 0.1803 0.4521 0.0682 Uiso 1.0 16 calc R
H10B H 0.3494 0.1981 0.5140 0.0682 Uiso 1.0 16 calc R
H10C H 0.4181 0.2266 0.5598 0.0682 Uiso 1.0 16 calc R
H13 H 0.4398 -0.1459 0.2500 0.0414 Uiso 1.0 8 calc R
H14 H 0.3811 0.0767 0.2500 0.0334 Uiso 1.0 8 calc R
H15A H 0.3412 -0.0753 0.1532 0.0565 Uiso 1.0 16 calc R
H15B H 0.3678 0.0054 0.0939 0.0565 Uiso 1.0 16 calc R
H16A H 0.2788 0.0855 0.1500 0.0723 Uiso 1.0 16 calc R
H16B H 0.2516 0.0034 0.0948 0.0723 Uiso 1.0 16 calc R
H17A H 0.1961 0.0303 0.2500 0.0806 Uiso 1.0 8 calc R
H17B H 0.2297 -0.0600 0.2500 0.0806 Uiso 1.0 8 calc R
H3A H 0.4454 0.4561 0.3113 0.0353 Uiso 0.5000 16 calc R
H3B H 0.4454 0.4561 0.1887 0.0353 Uiso 0.5000 16 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
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_3
C1 Au1 C11 180.000 yes . .
C1 N2 C3 113.1(3) yes . .
C1 N2 C4 124.9(3) yes . .
C3 N2 C4 122.0(3) yes . .
C11 N12 C13 110.1(4) yes . .
C11 N12 C14 124.2(3) yes . .
C13 N12 C14 125.7(3) yes . .
Au1 C1 N2 125.5(2) yes . .
Au1 C1 N2 125.5(2) yes . 2_655
N2 C1 N2 109.0(4) yes . 2_655
N2 C3 C3 102.4(3) yes . 2_655
N2 C4 C5 118.64(17) yes . .
N2 C4 C5 118.64(17) yes . 8_555
C5 C4 C5 122.7(3) yes . 8_555
C4 C5 C6 117.1(3) yes . .
C4 C5 C8 122.1(3) yes . .
C6 C5 C8 120.8(3) yes . .
C5 C6 C7 121.5(3) yes . .
C6 C7 C6 120.1(4) yes . 8_555
C5 C8 C9 112.0(3) yes . .
C5 C8 C10 110.8(3) yes . .
C9 C8 C10 110.8(3) yes . .
Au1 C11 N12 127.1(2) yes . .
Au1 C11 N12 127.1(2) yes . 2_655
N12 C11 N12 105.8(4) yes . 2_655
N12 C13 C13 107.0(3) yes . 2_655
N12 C14 C15 111.7(2) yes . .
N12 C14 C15 111.7(2) yes . 8_555
C15 C14 C15 110.7(3) yes . 8_555
C14 C15 C16 109.6(3) yes . .
C15 C16 C17 111.8(3) yes . .
C16 C17 C16 111.6(4) yes . 8_555
F1 B1 F1 109.7(5) yes . 2_655
F1 B1 F2 109.57(10) yes . .
F1 B1 F2 109.57(10) yes . 7_655
F1 B1 F2 109.57(10) yes 2_655 .
F1 B1 F2 109.57(10) yes 2_655 7_655
F2 B1 F2 108.9(5) yes . 7_655
N2 C3 H3A 111.335 no . .
N2 C3 H3A 111.335 no . 8_555
N2 C3 H3B 111.335 no . .
N2 C3 H3B 111.335 no . 8_555
C3 C3 H3A 111.290 no 2_655 .
C3 C3 H3A 111.290 no 2_655 8_555
C3 C3 H3B 111.290 no 2_655 .
C3 C3 H3B 111.290 no 2_655 8_555
H3A C3 H3A 109.130 no . 8_555
H3A C3 H3B 109.130 no . .
H3A C3 H3B 109.130 no 8_555 8_555
H3B C3 H3B 109.130 no . 8_555
C5 C6 H6 119.246 no . .
C7 C6 H6 119.270 no . .
C6 C7 H7 119.929 no . .
C6 C7 H7 119.929 no 8_555 .
C5 C8 H8 107.716 no . .
C9 C8 H8 107.709 no . .
C10 C8 H8 107.724 no . .
C8 C9 H9A 109.474 no . .
C8 C9 H9B 109.482 no . .
C8 C9 H9C 109.482 no . .
H9A C9 H9B 109.456 no . .
H9A C9 H9C 109.466 no . .
H9B C9 H9C 109.468 no . .
C8 C10 H10A 109.471 no . .
C8 C10 H10B 109.466 no . .
C8 C10 H10C 109.474 no . .
H10A C10 H10B 109.465 no . .
H10A C10 H10C 109.479 no . .
H10B C10 H10C 109.473 no . .
N12 C13 H13 126.475 no . .
C13 C13 H13 126.556 no 2_655 .
N12 C14 H14 107.515 no . .
C15 C14 H14 107.525 no . .
C15 C14 H14 107.525 no 8_555 .
C14 C15 H15A 109.765 no . .
C14 C15 H15B 109.738 no . .
C16 C15 H15A 109.737 no . .
C16 C15 H15B 109.738 no . .
H15A C15 H15B 108.226 no . .
C15 C16 H16A 109.261 no . .
C15 C16 H16B 109.259 no . .
C17 C16 H16A 109.275 no . .
C17 C16 H16B 109.229 no . .
H16A C16 H16B 107.930 no . .
C16 C17 H17A 109.280 no . .
C16 C17 H17B 109.277 no . .
C16 C17 H17A 109.280 no 8_555 .
C16 C17 H17B 109.277 no 8_555 .
H17A C17 H17B 108.045 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Au1 C1 2.025(5) yes .
Au1 C11 2.034(5) yes .
F1 B1 1.393(6) yes .
F2 B1 1.383(5) yes .
N2 C1 1.326(4) yes .
N2 C3 1.480(4) yes .
N2 C4 1.432(5) yes .
N12 C11 1.346(5) yes .
N12 C13 1.384(5) yes .
N12 C14 1.469(5) yes .
C3 C3 1.527(6) yes 2_655
C4 C5 1.400(4) yes .
C4 C5 1.400(4) yes 8_555
C5 C6 1.395(4) yes .
C5 C8 1.517(4) yes .
C6 C7 1.374(4) yes .
C8 C9 1.532(5) yes .
C8 C10 1.533(5) yes .
C13 C13 1.340(6) yes 2_655
C14 C15 1.519(4) yes .
C14 C15 1.519(4) yes 8_555
C15 C16 1.524(5) yes .
C16 C17 1.510(5) yes .
C3 H3A 0.990 no .
C3 H3A 0.990 no 8_555
C3 H3B 0.990 no .
C3 H3B 0.990 no 8_555
C6 H6 0.950 no .
C7 H7 0.951 no .
C8 H8 1.000 no .
C9 H9A 0.980 no .
C9 H9B 0.980 no .
C9 H9C 0.980 no .
C10 H10A 0.980 no .
C10 H10B 0.980 no .
C10 H10C 0.980 no .
C13 H13 0.951 no .
C14 H14 1.000 no .
C15 H15A 0.990 no .
C15 H15B 0.990 no .
C16 H16A 0.990 no .
C16 H16B 0.990 no .
C17 H17A 0.989 no .
C17 H17B 0.989 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Au1 C4 3.355(4) no .
Au1 C4 3.355(4) no 2_655
Au1 C14 3.423(4) no .
Au1 C14 3.423(4) no 2_655
N2 C4 3.542(5) no 2_655
N2 C8 2.894(4) no .
N2 C8 2.894(4) no 8_555
N12 C14 3.570(5) no 2_655
C1 C3 2.343(6) no 2_655
C1 C4 2.446(4) no 2_655
C1 C5 3.308(3) no .
C1 C5 3.308(3) no 2_655
C1 C5 3.308(3) no 8_555
C1 C8 3.471(3) no .
C1 C8 3.471(3) no 2_655
C1 C8 3.471(3) no 8_555
C3 C5 3.368(5) no .
C3 C5 3.368(5) no 8_555
C3 C8 3.591(4) no .
C3 C8 3.591(4) no 8_555
C4 C6 2.384(5) no 8_555
C4 C7 2.751(6) no .
C4 C8 2.553(3) no 8_555
C4 C10 3.551(4) no .
C4 C10 3.551(4) no 8_555
C5 C6 2.792(5) no 8_555
C6 C9 3.090(5) no .
C6 C10 3.126(5) no .
C11 C13 2.238(6) no 2_655
C11 C14 2.489(4) no 2_655
C11 C15 3.530(4) no .
C11 C15 3.530(4) no 2_655
C11 C15 3.530(4) no 8_555
C13 C15 3.135(5) no .
C13 C15 3.135(5) no 8_555
C14 C16 2.487(5) no 8_555
C14 C17 2.918(6) no .
C15 C16 2.927(5) no 8_555
F1 C13 3.585(5) no 1_565
F1 C13 3.131(5) no 2_665
F2 C3 3.176(5) no .
F2 C3 3.176(5) no 2_655
C1 C5 3.308(3) no 7_655
C1 C8 3.471(3) no 7_655
C3 F2 3.176(5) no .
C3 F2 3.176(5) no 7_655
C11 C15 3.530(4) no 7_655
C13 F1 3.585(5) no 1_545
C13 F1 3.131(5) no 2_645
Au1 H10A 3.1937 no .
Au1 H10A 3.1937 no 2_655
Au1 H10A 3.1937 no 8_555
Au1 H14 2.8046 no .
Au1 H14 2.8046 no 2_655
N2 H8 2.3866 no .
N2 H8 3.4401 no 2_655
N2 H8 2.3866 no 8_555
N2 H3A 3.0147 no 2_655
N2 H3B 3.0147 no 2_655
N12 H13 3.1131 no 2_655
N12 H15A 2.7087 no .
N12 H15A 2.7087 no 8_555
N12 H15B 2.6508 no .
N12 H15B 2.6508 no 8_555
C1 H8 2.8099 no .
C1 H8 2.8099 no 2_655
C1 H8 2.8099 no 8_555
C1 H3A 3.0004 no .
C1 H3A 3.0004 no 2_655
C1 H3A 3.0004 no 8_555
C1 H3B 3.0004 no .
C1 H3B 3.0004 no 2_655
C1 H3B 3.0004 no 8_555
C3 H8 2.9422 no .
C3 H8 2.9422 no 8_555
C4 H6 3.2468 no .
C4 H6 3.2468 no 8_555
C4 H8 2.5771 no .
C4 H8 2.5771 no 8_555
C4 H9B 3.5925 no .
C4 H9B 3.5925 no 8_555
C4 H10A 3.4173 no .
C4 H10A 3.4173 no 8_555
C4 H3A 2.8267 no .
C4 H3A 2.8267 no 8_555
C4 H3B 2.8267 no .
C4 H3B 2.8267 no 8_555
C5 H7 3.2702 no .
C5 H9A 2.7318 no .
C5 H9B 2.7160 no .
C5 H9C 3.3645 no .
C5 H10A 2.6775 no .
C5 H10B 2.7287 no .
C5 H10C 3.3516 no .
C5 H3A 3.2539 no .
C5 H3B 3.2539 no 8_555
C6 H6 3.2335 no 8_555
C6 H8 3.3248 no .
C6 H9A 2.8221 no .
C6 H9B 3.3313 no .
C6 H10A 3.3646 no .
C6 H10B 2.8768 no .
C6 H16A 2.9614 no 8_555
C7 H6 2.0162 no 8_555
C7 H16A 3.1097 no .
C7 H16A 3.1097 no 8_555
C8 H6 2.6789 no .
C8 H3A 3.2233 no .
C8 H3B 3.2233 no 8_555
C9 H6 2.9099 no .
C9 H10A 3.3659 no .
C9 H10B 2.7231 no .
C9 H10C 2.7030 no .
C9 H3A 3.5577 no .
C9 H3B 3.5577 no 8_555
C10 H6 3.0210 no .
C10 H9A 2.7357 no .
C10 H9B 3.3659 no .
C10 H9C 2.6904 no .
C11 H13 3.1516 no .
C11 H13 3.1516 no 2_655
C11 H14 2.5316 no .
C11 H14 2.5316 no 2_655
C11 H15B 3.4391 no .
C11 H15B 3.4391 no 2_655
C11 H15B 3.4391 no 8_555
C13 H14 3.3100 no .
C13 H15A 2.9127 no .
C13 H15A 2.9127 no 8_555
C13 H15B 3.3381 no .
C13 H15B 3.3381 no 8_555
C14 H13 2.8385 no .
C14 H15A 2.0746 no 8_555
C14 H15B 2.0743 no 8_555
C14 H16A 2.7130 no .
C14 H16A 2.7130 no 8_555
C14 H16B 3.3414 no .
C14 H16B 3.3414 no 8_555
C14 H17B 3.3082 no .
C15 H13 3.1506 no .
C15 H15A 2.7098 no 8_555
C15 H15B 3.3536 no 8_555
C15 H16A 3.2977 no 8_555
C15 H17A 3.3592 no .
C15 H17B 2.7604 no .
C16 H14 2.6393 no .
C16 H15A 3.2688 no 8_555
C16 H16A 2.7486 no 8_555
C16 H16B 3.3445 no 8_555
C17 H14 3.1720 no .
C17 H15A 2.7499 no .
C17 H15A 2.7499 no 8_555
C17 H15B 3.3614 no .
C17 H15B 3.3614 no 8_555
C17 H16A 2.0613 no 8_555
C17 H16B 2.0606 no 8_555
H6 H7 2.3124 no .
H6 H9A 2.3712 no .
H6 H9B 3.3114 no .
H6 H10A 3.4485 no .
H6 H10B 2.5191 no .
H6 H16A 2.9151 no 8_555
H7 H16A 3.1765 no .
H7 H16A 3.1765 no 8_555
H7 H17A 3.4018 no .
H8 H8 2.8419 no 2_655
H8 H9A 2.8635 no .
H8 H9B 2.3543 no .
H8 H9C 2.3617 no .
H8 H10A 2.3652 no .
H8 H10B 2.8646 no .
H8 H10C 2.3533 no .
H8 H3A 2.6136 no .
H8 H3B 2.6136 no 8_555
H9A H10B 2.5720 no .
H9A H10C 3.0178 no .
H9B H10C 3.5849 no .
H9B H3A 2.9870 no .
H9B H3B 2.9870 no 8_555
H9C H10A 3.5819 no .
H9C H10B 2.9802 no .
H9C H10C 2.5016 no .
H10A H10A 3.4921 no 2_655
H10A H14 3.2093 no .
H10A H15B 3.0199 no 8_555
H10A H16A 3.4553 no 8_555
H10B H15B 3.4120 no 8_555
H10B H16A 3.1625 no 8_555
H10C H10C 3.3672 no 2_655
H13 H13 2.4725 no 2_655
H13 H15A 2.6471 no .
H13 H15A 2.6471 no 8_555
H13 H15B 3.5010 no .
H13 H15B 3.5010 no 8_555
H14 H15A 2.8626 no .
H14 H15A 2.8626 no 8_555
H14 H15B 2.3650 no .
H14 H15B 2.3650 no 8_555
H14 H16A 2.4835 no .
H14 H16A 2.4835 no 8_555
H14 H16B 3.5525 no .
H14 H16B 3.5525 no 8_555
H15A H15A 2.5465 no 8_555
H15A H16A 2.8724 no .
H15A H16B 2.3575 no .
H15A H17B 2.6311 no .
H15B H16A 2.3526 no .
H15B H16B 2.3885 no .
H16A H16A 2.6312 no 8_555
H16A H17A 2.3234 no .
H16A H17B 2.8559 no .
H16B H17A 2.3791 no .
H16B H17B 2.3236 no .
H3A H3A 2.2460 no 2_655
H3A H3B 2.7657 no 2_655
H3B H3B 2.2460 no 2_655
Au1 H10A 3.1937 no 7_655
F1 H7 3.2015 no 9_555
F1 H9C 2.9658 no 4_664
F1 H9C 2.9658 no 5_666
F1 H10C 2.7644 no 4_664
F1 H10C 2.7644 no 5_666
F1 H13 3.3282 no 1_565
F1 H13 2.3340 no 2_665
F2 H8 3.5723 no 3_564
F2 H8 3.5723 no 4_664
F2 H9C 2.7844 no 3_564
F2 H9C 2.7844 no 4_664
F2 H10C 3.4265 no 3_564
F2 H10C 3.4265 no 4_664
F2 H3A 3.2958 no .
F2 H3A 3.2958 no 2_655
F2 H3A 2.6891 no 7_655
F2 H3A 2.6891 no 8_555
F2 H3B 2.6891 no .
F2 H3B 2.6891 no 2_655
F2 H3B 3.2958 no 7_655
F2 H3B 3.2958 no 8_555
N2 H8 3.4401 no 7_655
N2 H3A 3.0147 no 7_655
N2 H3B 3.0147 no 7_655
C1 H8 2.8099 no 7_655
C1 H3A 3.0004 no 7_655
C1 H3B 3.0004 no 7_655
C3 H3A 2.1000 no 7_655
C3 H3B 2.1000 no 7_655
C4 H17B 3.1195 no 10_555
C5 H17B 3.0976 no 10_555
C6 H6 3.5618 no 13_556
C6 H9A 3.2207 no 13_556
C6 H10B 3.4067 no 13_556
C6 H15A 3.5858 no 15_555
C6 H17B 2.9759 no 10_555
C7 H15A 3.5255 no 10_555
C7 H15A 3.5255 no 15_555
C7 H17B 2.9166 no 10_555
C9 H6 3.3444 no 13_556
C9 H9B 3.3360 no 6_566
C9 H16A 3.3279 no 12_555
C9 H16B 3.1532 no 12_555
C9 H16B 3.3591 no 15_555
C10 H6 3.4716 no 13_556
C10 H15A 3.2661 no 3_555
C11 H15B 3.4391 no 7_655
C13 H10C 3.3925 no 3_554
C13 H10C 3.3925 no 6_556
C15 H10B 3.4881 no 3_554
C15 H15B 3.3142 no 6_555
C16 H9A 3.1355 no 12_554
C16 H9B 3.5846 no 12_554
C16 H9B 3.5382 no 15_545
C16 H16B 3.3524 no 6_555
B1 H9C 3.4317 no 3_564
B1 H9C 3.4317 no 4_664
B1 H9C 3.4317 no 5_666
B1 H9C 3.4317 no 6_566
B1 H10C 3.5347 no 3_564
B1 H10C 3.5347 no 4_664
B1 H10C 3.5347 no 5_666
B1 H10C 3.5347 no 6_566
B1 H13 3.3692 no 1_565
B1 H13 3.3692 no 2_665
B1 H3A 3.5105 no .
B1 H3A 3.5105 no 2_655
B1 H3A 3.5105 no 7_655
B1 H3A 3.5105 no 8_555
B1 H3B 3.5105 no .
B1 H3B 3.5105 no 2_655
B1 H3B 3.5105 no 7_655
B1 H3B 3.5105 no 8_555
H6 C6 3.5618 no 13_556
H6 C9 3.3444 no 13_556
H6 C10 3.4716 no 13_556
H6 H6 2.6457 no 13_556
H6 H9A 2.4749 no 13_556
H6 H10B 2.6356 no 13_556
H6 H15A 3.4505 no 15_555
H6 H17B 3.4902 no 10_555
H7 F1 3.2015 no 9_445
H7 H9A 3.2821 no 12_554
H7 H9A 3.2821 no 13_556
H7 H9C 3.4330 no 12_554
H7 H9C 3.4330 no 13_556
H7 H10B 3.4609 no 12_554
H7 H10B 3.4609 no 13_556
H7 H13 3.5382 no 10_555
H7 H15A 3.3400 no 10_555
H7 H15A 3.3400 no 15_555
H7 H17B 3.3982 no 10_555
H8 F2 3.5723 no 3_565
H9A C6 3.2207 no 13_556
H9A C16 3.1355 no 12_555
H9A H6 2.4749 no 13_556
H9A H7 3.2821 no 12_555
H9A H10B 3.3801 no 13_556
H9A H16A 2.6131 no 12_555
H9A H16B 2.7915 no 12_555
H9A H16B 3.1938 no 15_555
H9A H17A 3.4867 no 12_555
H9B C9 3.3360 no 6_566
H9B C16 3.5846 no 12_555
H9B C16 3.5382 no 15_555
H9B H9B 2.5226 no 6_566
H9B H9C 3.3797 no 6_566
H9B H16A 3.4900 no 12_555
H9B H16B 2.8544 no 12_555
H9B H16B 2.6576 no 15_555
H9B H17B 3.4565 no 10_555
H9C F1 2.9658 no 4_665
H9C F2 2.7844 no 3_565
H9C B1 3.4317 no 3_565
H9C H7 3.4330 no 12_555
H9C H9B 3.3797 no 6_566
H9C H16A 3.4157 no 12_555
H9C H16B 3.3112 no 12_555
H9C H17A 3.1355 no 12_555
H9C H3A 3.3935 no 6_566
H9C H3B 3.3935 no 3_565
H10A H15A 3.4819 no 3_555
H10B C6 3.4067 no 13_556
H10B C15 3.4881 no 3_555
H10B H6 2.6356 no 13_556
H10B H7 3.4609 no 12_555
H10B H9A 3.3801 no 13_556
H10B H15A 2.6906 no 3_555
H10B H15B 3.4391 no 3_555
H10C F1 2.7644 no 4_665
H10C F2 3.4265 no 3_565
H10C C13 3.3925 no 3_555
H10C B1 3.5347 no 3_565
H10C H13 2.8508 no 3_555
H10C H15A 3.1403 no 3_555
H13 F1 3.3282 no 1_545
H13 F1 2.3340 no 2_645
H13 B1 3.3692 no 1_545
H13 H7 3.5382 no 10_545
H13 H10C 2.8508 no 3_554
H13 H10C 2.8508 no 6_556
H15A C6 3.5858 no 15_545
H15A C7 3.5255 no 10_545
H15A C10 3.2661 no 3_554
H15A H6 3.4505 no 15_545
H15A H7 3.3400 no 10_545
H15A H10A 3.4819 no 3_554
H15A H10B 2.6906 no 3_554
H15A H10C 3.1403 no 3_554
H15A H15B 3.4810 no 6_555
H15B C15 3.3142 no 6_555
H15B H10B 3.4391 no 3_554
H15B H15A 3.4810 no 6_555
H15B H15B 2.4762 no 6_555
H15B H16B 3.4474 no 6_555
H16A C9 3.3279 no 12_554
H16A H9A 2.6131 no 12_554
H16A H9B 3.4900 no 12_554
H16A H9C 3.4157 no 12_554
H16A H16B 3.5644 no 6_555
H16B C9 3.1532 no 12_554
H16B C9 3.3591 no 15_545
H16B C16 3.3524 no 6_555
H16B H9A 2.7915 no 12_554
H16B H9A 3.1938 no 15_545
H16B H9B 2.8544 no 12_554
H16B H9B 2.6576 no 15_545
H16B H9C 3.3112 no 12_554
H16B H15B 3.4474 no 6_555
H16B H16A 3.5644 no 6_555
H16B H16B 2.4965 no 6_555
H17A H9A 3.4867 no 12_554
H17A H9A 3.4867 no 13_556
H17A H9C 3.1355 no 12_554
H17A H9C 3.1355 no 13_556
H17A H3A 3.2406 no 10_545
H17A H3A 3.2406 no 15_545
H17A H3B 3.2406 no 10_545
H17A H3B 3.2406 no 15_545
H17B C4 3.1195 no 10_545
H17B C5 3.0975 no 10_545
H17B C5 3.0975 no 15_545
H17B C6 2.9759 no 10_545
H17B C6 2.9759 no 15_545
H17B C7 2.9166 no 10_545
H17B H6 3.4902 no 10_545
H17B H6 3.4902 no 15_545
H17B H7 3.3982 no 10_545
H17B H9B 3.4565 no 10_545
H17B H9B 3.4565 no 15_545
H3A F2 3.2958 no .
H3A F2 2.6891 no 7_655
H3A B1 3.5105 no .
H3A H9C 3.3935 no 6_566
H3A H17A 3.2406 no 10_555
H3A H3A 2.7657 no 7_655
H3A H3B 2.2460 no 7_655
H3B F2 2.6891 no .
H3B F2 3.2958 no 7_655
H3B B1 3.5105 no .
H3B H9C 3.3935 no 3_564
H3B H17A 3.2406 no 10_555
H3B H3A 2.2460 no 7_655
H3B H3B 2.7657 no 7_655
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_3
_geom_torsion_site_symmetry_4
C1 N2 C3 C3 0.0 no . . 2_655
C3 N2 C1 Au1 180.0 no . . .
C3 N2 C1 N2 0.0 no . . 2_655
C1 N2 C4 C5 91.3(3) no . . .
C1 N2 C4 C5 -91.3(3) no . . 8_555
C4 N2 C1 Au1 0.0 no . . .
C4 N2 C1 N2 180.0 no . . 2_655
C3 N2 C4 C5 -88.7(3) no . . .
C3 N2 C4 C5 88.7(3) no . . 8_555
C4 N2 C3 C3 180.0 no . . 2_655
C11 N12 C13 C13 0.0 no . . 2_655
C13 N12 C11 Au1 180.0 no . . .
C13 N12 C11 N12 0.0 no . . 2_655
C11 N12 C14 C15 117.72(17) no . . .
C11 N12 C14 C15 -117.72(17) no . . 8_555
C14 N12 C11 Au1 0.0 no . . .
C14 N12 C11 N12 180.0 no . . 2_655
C13 N12 C14 C15 -62.28(17) no . . .
C13 N12 C14 C15 62.28(17) no . . 8_555
C14 N12 C13 C13 180.0 no . . 2_655
N2 C3 C3 N2 0.0 no . 2_655 2_655
N2 C4 C5 C6 176.4(3) no . . .
N2 C4 C5 C8 -5.9(4) no . . .
N2 C4 C5 C6 -176.4(3) no . 8_555 8_555
N2 C4 C5 C8 5.9(4) no . 8_555 8_555
C5 C4 C5 C6 1.0(4) no . 8_555 8_555
C5 C4 C5 C8 -176.8(3) no . 8_555 8_555
C5 C4 C5 C6 -1.0(4) no 8_555 . .
C5 C4 C5 C8 176.8(3) no 8_555 . .
C4 C5 C6 C7 0.1(4) no . . .
C4 C5 C8 C9 123.7(3) no . . .
C4 C5 C8 C10 -112.1(3) no . . .
C6 C5 C8 C9 -58.6(4) no . . .
C6 C5 C8 C10 65.6(3) no . . .
C8 C5 C6 C7 -177.7(3) no . . .
C5 C6 C7 C6 0.7(6) no . . 8_555
N12 C13 C13 N12 0.0 no . 2_655 2_655
N12 C14 C15 C16 -176.0(2) no . . .
N12 C14 C15 C16 176.0(2) no . 8_555 8_555
C15 C14 C15 C16 -59.0(4) no . 8_555 8_555
C15 C14 C15 C16 59.0(4) no 8_555 . .
C14 C15 C16 C17 -56.2(4) no . . .
C15 C16 C17 C16 53.9(5) no . . 8_555
