#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:33:31 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/31/1553146.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_1553146
loop_
_publ_author_name
'Xu, Qin'
'Gu, Peng'
'Wang, Feijun'
'Shi, Min'
_publ_section_title
;
 Selectfluor promoted NHC--oxazoline gold(i) complex catalyzed
 cycloaddition/oxidation reaction of enynones with alkenes
;
_journal_issue                   11
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1475
_journal_paper_doi               10.1039/C5QO00155B
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C25 H23 Au I N3 O'
_chemical_formula_weight         705.33
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-07-15 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.267(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.577(6)
_cell_length_b                   10.964(2)
_cell_length_c                   15.077(3)
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.490
_cell_measurement_theta_min      4.652
_cell_volume                     5281.3(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15054
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    6.760
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0905
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.151
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0664P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                3576
_reflns_number_total             4915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qo00155b2.cif
_cod_data_source_block           cd213369
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5281.1(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1553146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.267730(10) 0.59464(3) 0.56155(2) 0.04859(15) Uani 1 1 d . . .
I1 I 0.32941(2) 0.48452(5) 0.51678(4) 0.0642(2) Uani 1 1 d . . .
N1 N 0.2179(2) 0.7442(5) 0.6718(4) 0.0449(16) Uani 1 1 d . . .
N2 N 0.1780(2) 0.6572(5) 0.5581(4) 0.0422(15) Uani 1 1 d . . .
C1 C 0.2178(3) 0.6729(7) 0.5994(5) 0.0476(19) Uani 1 1 d . . .
C2 C 0.1774(3) 0.7760(7) 0.6757(5) 0.049(2) Uani 1 1 d . . .
C3 C 0.1514(3) 0.7207(7) 0.6029(5) 0.049(2) Uani 1 1 d . . .
C4 C 0.1087(3) 0.7320(8) 0.5862(7) 0.065(2) Uani 1 1 d . . .
H4 H 0.0918 0.6930 0.5375 0.078 Uiso 1 1 calc R . .
C5 C 0.0920(3) 0.8040(10) 0.6452(7) 0.075(3) Uani 1 1 d . . .
H5 H 0.0632 0.8145 0.6360 0.090 Uiso 1 1 calc R . .
C6 C 0.1171(4) 0.8606(9) 0.7173(7) 0.072(3) Uani 1 1 d . . .
H6 H 0.1045 0.9082 0.7554 0.086 Uiso 1 1 calc R . .
C7 C 0.1598(3) 0.8499(8) 0.7355(6) 0.062(2) Uani 1 1 d . . .
H7 H 0.1764 0.8892 0.7845 0.074 Uiso 1 1 calc R . .
C8 C 0.2563(3) 0.7863(7) 0.7338(6) 0.057(2) Uani 1 1 d . . .
H8 H 0.2799 0.7454 0.7146 0.068 Uiso 1 1 calc R . .
C9 C 0.2628(3) 0.9230(8) 0.7227(7) 0.065(3) Uani 1 1 d . . .
H9A H 0.2644 0.9402 0.6610 0.098 Uiso 1 1 calc R . .
H9B H 0.2883 0.9479 0.7617 0.098 Uiso 1 1 calc R . .
H9C H 0.2397 0.9669 0.7382 0.098 Uiso 1 1 calc R . .
C10 C 0.2573(3) 0.7479(9) 0.8297(6) 0.075(3) Uani 1 1 d . . .
H10A H 0.2321 0.7739 0.8479 0.113 Uiso 1 1 calc R . .
H10B H 0.2810 0.7846 0.8685 0.113 Uiso 1 1 calc R . .
H10C H 0.2596 0.6607 0.8341 0.113 Uiso 1 1 calc R . .
C11 C 0.1649(3) 0.5919(7) 0.4764(5) 0.0458(19) Uani 1 1 d . . .
C12 C 0.1474(2) 0.6544(7) 0.3983(5) 0.0492(19) Uani 1 1 d . . .
H12 H 0.1435 0.7384 0.4000 0.059 Uiso 1 1 calc R . .
C13 C 0.1355(3) 0.5913(7) 0.3174(5) 0.051(2) Uani 1 1 d . A .
C14 C 0.1419(3) 0.4614(8) 0.3177(6) 0.058(2) Uani 1 1 d . . .
H14 H 0.1347 0.4175 0.2641 0.070 Uiso 1 1 calc R . .
C15 C 0.1586(3) 0.4023(7) 0.3963(6) 0.059(2) Uani 1 1 d . . .
H15 H 0.1622 0.3182 0.3963 0.071 Uiso 1 1 calc R . .
C16 C 0.1700(3) 0.4666(8) 0.4744(6) 0.057(2) Uani 1 1 d . . .
H16 H 0.1815 0.4256 0.5275 0.068 Uiso 1 1 calc R . .
C17 C 0.1210(3) 0.6567(9) 0.2322(6) 0.063(2) Uani 1 1 d . . .
N3 N 0.1236(13) 0.616(2) 0.154(2) 0.081(3) Uani 0.65 1 d PU A 1
O1 O 0.1052(10) 0.771(3) 0.2319(17) 0.084(3) Uani 0.65 1 d PU A 1
C18 C 0.0912(13) 0.818(3) 0.137(2) 0.084(3) Uani 0.50 1 d PDU A 1
H18A H 0.0610 0.8214 0.1186 0.101 Uiso 0.50 1 calc PR A 1
H18B H 0.1033 0.8972 0.1280 0.101 Uiso 0.50 1 calc PR A 1
C19 C 0.1103(10) 0.717(2) 0.0915(19) 0.083(3) Uani 0.50 1 d PDU A 1
H19 H 0.1337 0.7466 0.0654 0.100 Uiso 0.50 1 calc PR A 1
N3' N 0.113(2) 0.771(8) 0.243(4) 0.084(3) Uani 0.35 1 d PU A 2
O1' O 0.1165(19) 0.594(4) 0.156(3) 0.082(3) Uani 0.35 1 d PU A 2
C18' C 0.0992(10) 0.684(2) 0.0854(19) 0.084(3) Uani 0.50 1 d PDU A 2
H18C H 0.0717 0.6595 0.0527 0.101 Uiso 0.50 1 calc PR A 2
H18D H 0.1177 0.6961 0.0430 0.101 Uiso 0.50 1 calc PR A 2
C19' C 0.0970(13) 0.795(3) 0.143(2) 0.084(3) Uani 0.50 1 d PDU A 2
H19' H 0.1161 0.8552 0.1250 0.100 Uiso 0.50 1 calc PR A 2
C20 C 0.0744(3) 0.6731(12) 0.0176(8) 0.115(4) Uani 0.50 1 d PGU A 1
C21 C 0.0672(4) 0.7330(12) -0.0652(8) 0.115(4) Uani 0.50 1 d PGU A 1
H21 H 0.0840 0.7985 -0.0745 0.138 Uiso 0.50 1 calc PR A 1
C22 C 0.0350(5) 0.6949(13) -0.1342(6) 0.118(4) Uani 0.50 1 d PGU A 1
H22 H 0.0302 0.7349 -0.1896 0.141 Uiso 0.50 1 calc PR A 1
C23 C 0.0099(4) 0.5969(13) -0.1203(9) 0.123(4) Uani 0.50 1 d PGU A 1
H23 H -0.0117 0.5714 -0.1665 0.147 Uiso 0.50 1 calc PR A 1
C24 C 0.0171(5) 0.5370(10) -0.0374(10) 0.124(4) Uani 0.50 1 d PGU . 1
H24 H 0.0003 0.4714 -0.0281 0.149 Uiso 0.50 1 calc PR A 1
C25 C 0.0493(4) 0.5751(10) 0.0315(9) 0.120(4) Uani 0.50 1 d PGU A 1
H25 H 0.0541 0.5351 0.0870 0.144 Uiso 0.50 1 calc PR A 1
C20' C 0.0475(4) 0.8511(11) 0.1072(7) 0.129(5) Uani 0.50 1 d PGU A 2
C21' C 0.0398(5) 0.9522(10) 0.0507(9) 0.129(5) Uani 0.50 1 d PGU . 2
C22' C -0.0006(6) 0.9978(10) 0.0260(9) 0.131(5) Uani 0.50 1 d PGU . 2
C23' C -0.0333(5) 0.9423(14) 0.0576(10) 0.132(5) Uani 0.50 1 d PGU . 2
H23' H -0.0604 0.9728 0.0411 0.159 Uiso 0.50 1 calc PR A 2
C24' C -0.0256(5) 0.8413(15) 0.1141(9) 0.133(5) Uani 0.50 1 d PGU A 2
H24' H -0.0475 0.8041 0.1353 0.160 Uiso 0.50 1 calc PR A 2
C25' C 0.0148(5) 0.7957(13) 0.1389(6) 0.131(5) Uani 0.50 1 d PGU A 2
H25' H 0.0200 0.7280 0.1766 0.157 Uiso 0.50 1 calc PR A 2
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'
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'
I I -0.4742 1.8119 '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
C1 Au1 I1 176.8(2) . .
C1 N1 C2 109.5(6) . .
C1 N1 C8 124.1(7) . .
C2 N1 C8 126.3(7) . .
C1 N2 C3 110.6(6) . .
C1 N2 C11 124.9(7) . .
C3 N2 C11 124.4(6) . .
N2 C1 N1 107.6(7) . .
N2 C1 Au1 125.2(6) . .
N1 C1 Au1 127.2(6) . .
N1 C2 C3 107.3(7) . .
N1 C2 C7 133.1(8) . .
C3 C2 C7 119.6(9) . .
C4 C3 N2 131.7(8) . .
C4 C3 C2 123.2(8) . .
N2 C3 C2 105.1(7) . .
C3 C4 C5 116.5(9) . .
C3 C4 H4 121.7 . .
C5 C4 H4 121.7 . .
C4 C5 C6 121.5(10) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C7 122.9(9) . .
C5 C6 H6 118.5 . .
C7 C6 H6 118.5 . .
C6 C7 C2 116.3(9) . .
C6 C7 H7 121.8 . .
C2 C7 H7 121.8 . .
N1 C8 C10 112.1(8) . .
N1 C8 C9 110.7(7) . .
C10 C8 C9 113.8(8) . .
N1 C8 H8 106.6 . .
C10 C8 H8 106.6 . .
C9 C8 H8 106.6 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 120.2(7) . .
C16 C11 N2 120.2(7) . .
C12 C11 N2 119.6(6) . .
C11 C12 C13 119.8(7) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C14 118.4(7) . .
C12 C13 C17 120.8(8) . .
C14 C13 C17 120.5(7) . .
C15 C14 C13 120.3(8) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 120.0(8) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C11 121.3(8) . .
C15 C16 H16 119.4 . .
C11 C16 H16 119.4 . .
N3' C17 N3 120(3) . .
N3' C17 O1' 128(4) . .
N3 C17 O1' 15(3) . .
N3' C17 O1 12(4) . .
N3 C17 O1 114(2) . .
O1' C17 O1 120(3) . .
N3' C17 C13 114(3) . .
N3 C17 C13 124.8(17) . .
O1' C17 C13 118(2) . .
O1 C17 C13 120.8(13) . .
C17 N3 C19 106(2) . .
C17 O1 C18 111(2) . .
C19 C18 O1 95.9(19) . .
C19 C18 H18A 112.8 . .
O1 C18 H18A 112.2 . .
C19 C18 H18B 112.2 . .
O1 C18 H18B 113.0 . .
H18A C18 H18B 110.0 . .
N3 C19 C18 111(2) . .
N3 C19 C20 109(2) . .
C18 C19 C20 104(3) . .
N3 C19 H19 110.6 . .
C18 C19 H19 111.3 . .
C20 C19 H19 111.0 . .
C17 N3' C19' 95(4) . .
C17 O1' C18' 104(3) . .
O1' C18' C19' 100(2) . .
O1' C18' H18C 111.1 . .
C19' C18' H18C 112.2 . .
O1' C18' H18D 112.2 . .
C19' C18' H18D 111.5 . .
H18C C18' H18D 109.5 . .
N3' C19' C18' 113(3) . .
N3' C19' C20' 120(3) . .
C18' C19' C20' 105(3) . .
N3' C19' H19' 105.0 . .
C18' C19' H19' 106.9 . .
C20' C19' H19' 106.8 . .
C21 C20 C25 120.0 . .
C21 C20 C19 118.6(14) . .
C25 C20 C19 121.4(14) . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 C24 97.3(15) . 5_565
C23 C24 C24 135.7(16) . 5_565
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C24 H24 32.5 5_565 .
C24 C25 C20 120.0 . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
C21' C20' C25' 120.0 . .
C21' C20' C19' 121.8(16) . .
C25' C20' C19' 118.1(16) . .
C22' C21' C20' 120.0 . .
C22' C21' C22' 28.9(11) . 5_575
C20' C21' C22' 136.1(13) . 5_575
C22' C21' C23' 68.0(14) . 5_575
C20' C21' C23' 161.6(9) . 5_575
C22' C21' C23' 43.9(7) 5_575 5_575
C22' C22' C21' 93(2) 5_575 .
C22' C22' C23' 124(3) 5_575 .
C21' C22' C23' 120.0 . .
C22' C22' C21' 57.8(18) 5_575 5_575
C21' C22' C21' 151.1(14) . 5_575
C23' C22' C21' 81.1(19) . 5_575
C22' C22' C23' 36(2) 5_575 5_575
C21' C22' C23' 70.5(13) . 5_575
C23' C22' C23' 160.2(14) . 5_575
C21' C22' C23' 83.9(12) 5_575 5_575
C24' C23' C22' 120.0 . .
C24' C23' C22' 127.4(7) . 5_575
C22' C23' C22' 19.8(11) . 5_575
C24' C23' C21' 161.6(8) . 5_575
C22' C23' C21' 55.0(15) . 5_575
C22' C23' C21' 41.5(7) 5_575 5_575
C24' C23' H23' 120.0 . .
C22' C23' H23' 120.0 . .
C22' C23' H23' 109.5 5_575 .
C21' C23' H23' 68.0 5_575 .
C23' C24' C25' 120.0 . .
C23' C24' H24' 120.0 . .
C25' C24' H24' 120.0 . .
C24' C25' C20' 120.0 . .
C24' C25' H25' 120.0 . .
C20' C25' H25' 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.018(8) .
Au1 I1 2.5459(8) .
N1 C1 1.343(9) .
N1 C2 1.375(10) .
N1 C8 1.483(10) .
N2 C1 1.333(10) .
N2 C3 1.387(10) .
N2 C11 1.417(9) .
C2 C3 1.389(11) .
C2 C7 1.413(12) .
C3 C4 1.371(12) .
C4 C5 1.378(13) .
C4 H4 0.9300 .
C5 C6 1.373(14) .
C5 H5 0.9300 .
C6 C7 1.372(14) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C10 1.500(12) .
C8 C9 1.527(11) .
C8 H8 0.9800 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C16 1.385(11) .
C11 C12 1.385(11) .
C12 C13 1.389(11) .
C12 H12 0.9300 .
C13 C14 1.439(12) .
C13 C17 1.467(12) .
C14 C15 1.367(12) .
C14 H14 0.9300 .
C15 C16 1.361(11) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 N3' 1.29(8) .
C17 N3 1.28(3) .
C17 O1' 1.32(5) .
C17 O1 1.35(3) .
N3 C19 1.46(3) .
O1 C18 1.51(3) .
C18 C19 1.504(18) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.53(3) .
C19 H19 0.9800 .
N3' C19' 1.51(6) .
O1' C18' 1.48(5) .
C18' C19' 1.513(18) .
C18' H18C 0.9700 .
C18' H18D 0.9700 .
C19' C20' 1.71(4) .
C19' H19' 0.9800 .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 C25 1.3900 .
C24 C24 1.91(3) 5_565
C24 H24 0.9300 .
C25 H25 0.9300 .
C20' C21' 1.3900 .
C20' C25' 1.3901 .
C21' C22' 1.3899 .
C21' C22' 1.64(3) 5_575
C21' C23' 1.98(3) 5_575
C22' C22' 0.79(3) 5_575
C22' C23' 1.3901 .
C22' C21' 1.64(3) 5_575
C22' C23' 1.95(4) 5_575
C23' C24' 1.3900 .
C23' C22' 1.95(4) 5_575
C23' C21' 1.98(3) 5_575
C23' H23' 0.9300 .
C24' C25' 1.3900 .
C24' H24' 0.9300 .
C25' H25' 0.9300 .
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
C3 N2 C1 N1 1.1(8) . .
C11 N2 C1 N1 176.9(6) . .
C3 N2 C1 Au1 178.1(5) . .
C11 N2 C1 Au1 -6.1(10) . .
C2 N1 C1 N2 -1.0(8) . .
C8 N1 C1 N2 -177.8(6) . .
C2 N1 C1 Au1 -177.9(5) . .
C8 N1 C1 Au1 5.2(11) . .
I1 Au1 C1 N2 -70(4) . .
I1 Au1 C1 N1 107(4) . .
C1 N1 C2 C3 0.6(8) . .
C8 N1 C2 C3 177.3(7) . .
C1 N1 C2 C7 -178.6(8) . .
C8 N1 C2 C7 -1.8(13) . .
C1 N2 C3 C4 -179.9(9) . .
C11 N2 C3 C4 4.2(13) . .
C1 N2 C3 C2 -0.7(8) . .
C11 N2 C3 C2 -176.6(6) . .
N1 C2 C3 C4 179.4(7) . .
C7 C2 C3 C4 -1.4(12) . .
N1 C2 C3 N2 0.1(8) . .
C7 C2 C3 N2 179.4(7) . .
N2 C3 C4 C5 -179.8(8) . .
C2 C3 C4 C5 1.1(13) . .
C3 C4 C5 C6 -0.5(14) . .
C4 C5 C6 C7 0.1(16) . .
C5 C6 C7 C2 -0.3(14) . .
N1 C2 C7 C6 179.9(8) . .
C3 C2 C7 C6 0.9(12) . .
C1 N1 C8 C10 -121.9(9) . .
C2 N1 C8 C10 61.8(10) . .
C1 N1 C8 C9 109.8(8) . .
C2 N1 C8 C9 -66.5(10) . .
C1 N2 C11 C16 68.5(10) . .
C3 N2 C11 C16 -116.2(9) . .
C1 N2 C11 C12 -110.6(9) . .
C3 N2 C11 C12 64.7(10) . .
C16 C11 C12 C13 -1.0(12) . .
N2 C11 C12 C13 178.1(7) . .
C11 C12 C13 C14 0.0(12) . .
C11 C12 C13 C17 -173.6(8) . .
C12 C13 C14 C15 1.1(13) . .
C17 C13 C14 C15 174.8(9) . .
C13 C14 C15 C16 -1.3(14) . .
C14 C15 C16 C11 0.3(14) . .
C12 C11 C16 C15 0.8(13) . .
N2 C11 C16 C15 -178.3(8) . .
C12 C13 C17 N3' -12(5) . .
C14 C13 C17 N3' 175(5) . .
C12 C13 C17 N3 154(2) . .
C14 C13 C17 N3 -20(2) . .
C12 C13 C17 O1' 169(3) . .
C14 C13 C17 O1' -4(3) . .
C12 C13 C17 O1 -23(2) . .
C14 C13 C17 O1 164(2) . .
N3' C17 N3 C19 -8(6) . .
O1' C17 N3 C19 120(18) . .
O1 C17 N3 C19 4(3) . .
C13 C17 N3 C19 -173.1(15) . .
N3' C17 O1 C18 125(27) . .
N3 C17 O1 C18 5(3) . .
O1' C17 O1 C18 -11(5) . .
C13 C17 O1 C18 -178(2) . .
C17 O1 C18 C19 -10(3) . .
C17 N3 C19 C18 -11(3) . .
C17 N3 C19 C20 -124(2) . .
O1 C18 C19 N3 12(3) . .
O1 C18 C19 C20 129(2) . .
N3 C17 N3' C19' 17(7) . .
O1' C17 N3' C19' 2(6) . .
O1 C17 N3' C19' -48(23) . .
C13 C17 N3' C19' -176(2) . .
N3' C17 O1' C18' -2(6) . .
N3 C17 O1' C18' -62(15) . .
O1 C17 O1' C18' 9(5) . .
C13 C17 O1' C18' 176.5(18) . .
C17 O1' C18' C19' 0(4) . .
C17 N3' C19' C18' -2(6) . .
C17 N3' C19' C20' 122(4) . .
O1' C18' C19' N3' 1(5) . .
O1' C18' C19' C20' -131(3) . .
N3 C19 C20 C21 -156.0(16) . .
C18 C19 C20 C21 86(2) . .
N3 C19 C20 C25 23(2) . .
C18 C19 C20 C25 -95(2) . .
C25 C20 C21 C22 0.0 . .
C19 C20 C21 C22 179.4(13) . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C25 0.0 . .
C22 C23 C24 C24 143.4(14) . 5_565
C23 C24 C25 C20 0.0 . .
C24 C24 C25 C20 -155.2(11) 5_565 .
C21 C20 C25 C24 0.0 . .
C19 C20 C25 C24 -179.3(13) . .
N3' C19' C20' C21' 130(4) . .
C18' C19' C20' C21' -103(2) . .
N3' C19' C20' C25' -48(4) . .
C18' C19' C20' C25' 80(2) . .
C25' C20' C21' C22' 0.0 . .
C19' C20' C21' C22' -177.4(12) . .
C25' C20' C21' C22' -30.8(14) . 5_575
C19' C20' C21' C22' 151.8(19) . 5_575
C25' C20' C21' C23' -111(5) . 5_575
C19' C20' C21' C23' 71(5) . 5_575
C20' C21' C22' C22' -133(2) . 5_575
C23' C21' C22' C22' 28.9(16) 5_575 5_575
C20' C21' C22' C23' 0.0 . .
C22' C21' C22' C23' 133(2) 5_575 .
C23' C21' C22' C23' 161.5(11) 5_575 .
C20' C21' C22' C21' -133(3) . 5_575
C22' C21' C22' C21' 0.0(12) 5_575 5_575
C23' C21' C22' C21' 29(3) 5_575 5_575
C20' C21' C22' C23' -161.5(11) . 5_575
C22' C21' C22' C23' -28.9(16) 5_575 5_575
C22' C22' C23' C24' 117.9(17) 5_575 .
C21' C22' C23' C24' 0.0 . .
C21' C22' C23' C24' 158.9(11) 5_575 .
C23' C22' C23' C24' 118(3) 5_575 .
C21' C22' C23' C22' -117.9(17) . 5_575
C21' C22' C23' C22' 41.1(17) 5_575 5_575
C23' C22' C23' C22' 0.0(14) 5_575 5_575
C22' C22' C23' C21' -41.1(17) 5_575 5_575
C21' C22' C23' C21' -158.9(11) . 5_575
C23' C22' C23' C21' -41(3) 5_575 5_575
C22' C23' C24' C25' 0.0 . .
C22' C23' C24' C25' 22.1(13) 5_575 .
C21' C23' C24' C25' 69(5) 5_575 .
C23' C24' C25' C20' 0.0 . .
C21' C20' C25' C24' 0.0 . .
C19' C20' C25' C24' 177.5(11) . .
