# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cd213369
_database_code_depnum_ccdc_archive 'CCDC 950237'
_audit_update_record             
;
2013-07-15 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H23 Au I N3 O'
_chemical_formula_weight         705.33

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   32.577(6)
_cell_length_b                   10.964(2)
_cell_length_c                   15.077(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.267(6)
_cell_angle_gamma                90.00
_cell_volume                     5281.1(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2308
_cell_measurement_theta_min      4.652
_cell_measurement_theta_max      40.490

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    6.760
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0905
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15054
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4915
_reflns_number_gt                3576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0664P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4915
_refine_ls_number_parameters     343
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.151
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cd213664
_database_code_depnum_ccdc_archive 'CCDC 973292'
_audit_update_record             
;
2013-11-22 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H19 Au I N3 O'
_chemical_formula_weight         677.28

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'
Au Au -2.0133 8.8022 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.3025(5)
_cell_length_b                   16.0231(8)
_cell_length_c                   26.3966(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4357.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5441
_cell_measurement_theta_min      4.700
_cell_measurement_theta_max      46.347

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    8.188
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0787
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26490
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8558
_reflns_number_gt                7267
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8558
_refine_ls_number_parameters     525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.47342(3) -0.120618(19) 0.069233(13) 0.04138(9) Uani 1 1 d . . .
Au2 Au 0.68405(3) 0.969774(19) 0.163244(14) 0.04363(9) Uani 1 1 d . . .
I1 I 0.41186(6) -0.26837(3) 0.09498(2) 0.05328(16) Uani 1 1 d . . .
I2 I 0.73345(6) 1.11960(3) 0.13701(3) 0.05711(17) Uani 1 1 d . . .
N1 N 0.6025(6) 0.0158(4) 0.0094(3) 0.0373(15) Uani 1 1 d . . .
N2 N 0.4225(6) 0.0555(4) 0.0420(3) 0.0353(15) Uani 1 1 d . . .
N3 N 0.0369(7) 0.0215(5) -0.0096(3) 0.0551(19) Uani 1 1 d . . .
N4 N 0.5517(6) 0.8201(4) 0.2103(3) 0.0410(16) Uani 1 1 d . . .
N5 N 0.7331(6) 0.7885(3) 0.1754(2) 0.0342(15) Uani 1 1 d . . .
N6 N 1.0870(7) 0.8736(5) 0.2356(3) 0.060(2) Uani 1 1 d . . .
O1 O 0.2440(6) -0.0044(4) -0.0255(2) 0.0624(18) Uani 1 1 d . . .
O2 O 0.9156(6) 0.7903(3) 0.2512(2) 0.0495(15) Uani 1 1 d . . .
C1 C 0.5078(7) -0.0076(4) 0.0400(3) 0.0370(19) Uani 1 1 d . . .
C2 C 0.5807(8) 0.0949(5) -0.0094(3) 0.039(2) Uani 1 1 d . . .
C3 C 0.4656(7) 0.1207(4) 0.0106(3) 0.0358(17) Uani 1 1 d . . .
C4 C 0.4118(9) 0.1979(5) -0.0018(4) 0.053(2) Uani 1 1 d . . .
H4 H 0.3335 0.2156 0.0121 0.064 Uiso 1 1 calc R . .
C5 C 0.4788(11) 0.2462(5) -0.0350(4) 0.060(3) Uani 1 1 d . . .
H5 H 0.4459 0.2981 -0.0442 0.071 Uiso 1 1 calc R . .
C6 C 0.5943(10) 0.2195(5) -0.0552(3) 0.052(2) Uani 1 1 d . . .
H6 H 0.6362 0.2539 -0.0784 0.062 Uiso 1 1 calc R . .
C7 C 0.6511(8) 0.1448(5) -0.0429(3) 0.048(2) Uani 1 1 d . . .
H7 H 0.7310 0.1285 -0.0560 0.057 Uiso 1 1 calc R . .
C8 C 0.3118(8) 0.0596(4) 0.0749(3) 0.0376(18) Uani 1 1 d . . .
C9 C 0.3323(9) 0.0801(5) 0.1255(3) 0.051(2) Uani 1 1 d . . .
H9 H 0.4167 0.0900 0.1364 0.061 Uiso 1 1 calc R . .
C10 C 0.2333(10) 0.0863(6) 0.1596(4) 0.066(3) Uani 1 1 d . . .
H10 H 0.2498 0.0995 0.1933 0.079 Uiso 1 1 calc R . .
C11 C 0.1094(9) 0.0726(6) 0.1431(3) 0.057(3) Uani 1 1 d . . .
H11 H 0.0401 0.0780 0.1654 0.069 Uiso 1 1 calc R . .
C12 C 0.0872(9) 0.0510(5) 0.0936(4) 0.046(2) Uani 1 1 d . . .
H12 H 0.0022 0.0408 0.0834 0.056 Uiso 1 1 calc R . .
C13 C 0.1854(8) 0.0435(4) 0.0581(3) 0.0351(18) Uani 1 1 d . . .
C14 C 0.1508(8) 0.0204(5) 0.0064(4) 0.047(2) Uani 1 1 d . . .
C15 C 0.1806(10) -0.0278(7) -0.0714(4) 0.075(3) Uani 1 1 d . . .
H15A H 0.1918 -0.0869 -0.0780 0.090 Uiso 1 1 calc R . .
H15B H 0.2146 0.0037 -0.0998 0.090 Uiso 1 1 calc R . .
C16 C 0.0389(9) -0.0071(6) -0.0623(4) 0.057(2) Uani 1 1 d . . .
H16 H -0.0117 -0.0587 -0.0647 0.069 Uiso 1 1 calc R . .
C17 C -0.0192(9) 0.0564(5) -0.0976(3) 0.047(2) Uani 1 1 d . . .
C18 C -0.1064(9) 0.0345(6) -0.1357(4) 0.053(2) Uani 1 1 d . . .
H18 H -0.1276 -0.0214 -0.1401 0.063 Uiso 1 1 calc R . .
C19 C -0.1610(11) 0.0922(7) -0.1665(4) 0.069(3) Uani 1 1 d . . .
H19 H -0.2229 0.0754 -0.1900 0.082 Uiso 1 1 calc R . .
C20 C -0.1280(12) 0.1730(7) -0.1637(5) 0.081(3) Uani 1 1 d . . .
H20 H -0.1634 0.2121 -0.1858 0.097 Uiso 1 1 calc R . .
C21 C -0.0387(14) 0.1967(7) -0.1267(5) 0.086(4) Uani 1 1 d . . .
H21 H -0.0149 0.2525 -0.1241 0.103 Uiso 1 1 calc R . .
C22 C 0.0150(11) 0.1400(6) -0.0940(4) 0.072(3) Uani 1 1 d . . .
H22 H 0.0740 0.1574 -0.0695 0.086 Uiso 1 1 calc R . .
C23 C 0.7179(8) -0.0343(5) -0.0013(4) 0.058(3) Uani 1 1 d . . .
H23A H 0.7208 -0.0811 0.0213 0.086 Uiso 1 1 calc R . .
H23B H 0.7942 -0.0007 0.0034 0.086 Uiso 1 1 calc R . .
H23C H 0.7146 -0.0539 -0.0357 0.086 Uiso 1 1 calc R . .
C24 C 0.6513(7) 0.8521(4) 0.1849(3) 0.0357(19) Uani 1 1 d . . .
C25 C 0.5659(7) 0.7349(5) 0.2164(3) 0.0368(18) Uani 1 1 d . . .
C26 C 0.6816(8) 0.7133(4) 0.1938(3) 0.0347(17) Uani 1 1 d . . .
C27 C 0.7246(9) 0.6320(5) 0.1920(3) 0.046(2) Uani 1 1 d . . .
H27 H 0.8038 0.6183 0.1773 0.056 Uiso 1 1 calc R . .
C28 C 0.6458(10) 0.5717(5) 0.2130(4) 0.054(2) Uani 1 1 d . . .
H28 H 0.6708 0.5160 0.2122 0.065 Uiso 1 1 calc R . .
C29 C 0.5276(10) 0.5947(5) 0.2354(4) 0.055(2) Uani 1 1 d . . .
H29 H 0.4750 0.5532 0.2491 0.066 Uiso 1 1 calc R . .
C30 C 0.4876(9) 0.6745(5) 0.2380(3) 0.051(2) Uani 1 1 d . . .
H30 H 0.4099 0.6886 0.2537 0.061 Uiso 1 1 calc R . .
C31 C 0.8473(7) 0.7958(4) 0.1439(3) 0.0332(18) Uani 1 1 d . . .
C32 C 0.8288(9) 0.7823(6) 0.0924(3) 0.054(2) Uani 1 1 d . . .
H32 H 0.7475 0.7678 0.0799 0.065 Uiso 1 1 calc R . .
C33 C 0.9342(11) 0.7909(6) 0.0598(4) 0.064(3) Uani 1 1 d . . .
H33 H 0.9250 0.7781 0.0257 0.076 Uiso 1 1 calc R . .
C34 C 1.0528(10) 0.8186(6) 0.0781(4) 0.064(3) Uani 1 1 d . . .
H34 H 1.1212 0.8288 0.0560 0.077 Uiso 1 1 calc R . .
C35 C 1.0684(9) 0.8309(5) 0.1296(4) 0.050(2) Uani 1 1 d . . .
H35 H 1.1490 0.8479 0.1416 0.061 Uiso 1 1 calc R . .
C36 C 0.9679(8) 0.8188(5) 0.1640(3) 0.0412(19) Uani 1 1 d . . .
C37 C 0.9933(8) 0.8296(5) 0.2181(4) 0.045(2) Uani 1 1 d . . .
C38 C 0.9771(11) 0.8002(6) 0.3000(3) 0.060(3) Uani 1 1 d . . .
H38A H 1.0233 0.7499 0.3098 0.072 Uiso 1 1 calc R . .
H38B H 0.9140 0.8138 0.3260 0.072 Uiso 1 1 calc R . .
C39 C 1.0710(9) 0.8727(6) 0.2910(4) 0.060(3) Uani 1 1 d . . .
H39 H 1.1545 0.8601 0.3070 0.072 Uiso 1 1 calc R . .
C40 C 1.0212(10) 0.9544(6) 0.3106(4) 0.056(2) Uani 1 1 d . . .
C41 C 1.0323(11) 0.9725(7) 0.3614(4) 0.071(3) Uani 1 1 d . . .
H41 H 1.0747 0.9353 0.3827 0.085 Uiso 1 1 calc R . .
C42 C 0.9818(13) 1.0446(8) 0.3807(5) 0.081(4) Uani 1 1 d . . .
H42 H 0.9896 1.0552 0.4152 0.097 Uiso 1 1 calc R . .
C43 C 0.9219(12) 1.0997(7) 0.3514(6) 0.081(4) Uani 1 1 d . . .
H43 H 0.8906 1.1488 0.3657 0.098 Uiso 1 1 calc R . .
C44 C 0.9049(11) 1.0859(6) 0.2999(6) 0.086(4) Uani 1 1 d . . .
H44 H 0.8614 1.1239 0.2794 0.103 Uiso 1 1 calc R . .
C45 C 0.9573(10) 1.0109(6) 0.2804(4) 0.069(3) Uani 1 1 d . . .
H45 H 0.9482 0.9995 0.2460 0.082 Uiso 1 1 calc R . .
C46 C 0.4345(8) 0.8661(6) 0.2258(4) 0.058(3) Uani 1 1 d . . .
H46A H 0.4437 0.9238 0.2168 0.087 Uiso 1 1 calc R . .
H46B H 0.4233 0.8613 0.2617 0.087 Uiso 1 1 calc R . .
H46C H 0.3602 0.8431 0.2088 0.087 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.000(7) . ?
Au1 I1 2.5434(6) . ?
Au2 C24 1.999(7) . ?
Au2 I2 2.5498(6) . ?
N1 C1 1.321(9) . ?
N1 C2 1.379(10) . ?
N1 C23 1.462(10) . ?
N2 C1 1.341(9) . ?
N2 C3 1.404(9) . ?
N2 C8 1.436(10) . ?
N3 C14 1.247(10) . ?
N3 C16 1.465(11) . ?
N4 C24 1.328(9) . ?
N4 C25 1.382(9) . ?
N4 C46 1.472(10) . ?
N5 C24 1.347(9) . ?
N5 C26 1.403(9) . ?
N5 C31 1.444(9) . ?
N6 C37 1.282(11) . ?
N6 C39 1.470(12) . ?
O1 C14 1.336(10) . ?
O1 C15 1.426(11) . ?
O2 C37 1.342(10) . ?
O2 C38 1.443(10) . ?
C2 C3 1.363(11) . ?
C2 C7 1.395(11) . ?
C3 C4 1.396(11) . ?
C4 C5 1.358(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.390(12) . ?
C8 C13 1.401(11) . ?
C9 C10 1.364(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.459(12) . ?
C15 C16 1.516(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.504(13) . ?
C16 H16 0.9800 . ?
C17 C22 1.389(12) . ?
C17 C18 1.393(12) . ?
C18 C19 1.353(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.342(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(15) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.378(11) . ?
C25 C30 1.383(11) . ?
C26 C27 1.378(10) . ?
C27 C28 1.377(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.404(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.345(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.391(11) . ?
C31 C36 1.400(11) . ?
C32 C33 1.391(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.382(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.463(12) . ?
C38 C39 1.531(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.498(13) . ?
C39 H39 0.9800 . ?
C40 C45 1.374(13) . ?
C40 C41 1.377(13) . ?
C41 C42 1.365(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.327(16) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.414(15) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

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
_geom_angle_publ_flag
C1 Au1 I1 171.9(2) . . ?
C24 Au2 I2 178.1(2) . . ?
C1 N1 C2 111.2(6) . . ?
C1 N1 C23 124.2(7) . . ?
C2 N1 C23 124.5(7) . . ?
C1 N2 C3 109.4(6) . . ?
C1 N2 C8 125.4(6) . . ?
C3 N2 C8 125.0(6) . . ?
C14 N3 C16 107.7(8) . . ?
C24 N4 C25 111.0(6) . . ?
C24 N4 C46 125.5(7) . . ?
C25 N4 C46 123.3(7) . . ?
C24 N5 C26 110.4(6) . . ?
C24 N5 C31 123.8(6) . . ?
C26 N5 C31 125.2(6) . . ?
C37 N6 C39 105.5(8) . . ?
C14 O1 C15 106.5(7) . . ?
C37 O2 C38 105.5(7) . . ?
N1 C1 N2 107.0(6) . . ?
N1 C1 Au1 128.6(5) . . ?
N2 C1 Au1 123.5(5) . . ?
C3 C2 N1 106.2(7) . . ?
C3 C2 C7 121.6(8) . . ?
N1 C2 C7 132.1(8) . . ?
C2 C3 C4 121.5(7) . . ?
C2 C3 N2 106.2(6) . . ?
C4 C3 N2 132.3(7) . . ?
C5 C4 C3 117.1(9) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
C4 C5 C6 121.0(9) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 123.3(8) . . ?
C7 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C6 C7 C2 115.4(8) . . ?
C6 C7 H7 122.3 . . ?
C2 C7 H7 122.3 . . ?
C9 C8 C13 119.3(8) . . ?
C9 C8 N2 118.1(7) . . ?
C13 C8 N2 122.6(7) . . ?
C10 C9 C8 122.5(9) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 118.4(9) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 120.0(9) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 123.0(9) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C8 116.7(8) . . ?
C12 C13 C14 118.5(8) . . ?
C8 C13 C14 124.8(7) . . ?
N3 C14 O1 117.8(9) . . ?
N3 C14 C13 122.9(8) . . ?
O1 C14 C13 119.3(7) . . ?
O1 C15 C16 104.5(8) . . ?
O1 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
O1 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
N3 C16 C17 111.7(7) . . ?
N3 C16 C15 103.4(8) . . ?
C17 C16 C15 115.7(9) . . ?
N3 C16 H16 108.6 . . ?
C17 C16 H16 108.6 . . ?
C15 C16 H16 108.6 . . ?
C22 C17 C18 117.1(9) . . ?
C22 C17 C16 120.6(9) . . ?
C18 C17 C16 122.3(8) . . ?
C19 C18 C17 122.0(9) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C18 121.4(11) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 117.9(12) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C22 C21 C20 121.9(10) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C17 119.6(10) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 N5 106.6(6) . . ?
N4 C24 Au2 129.7(6) . . ?
N5 C24 Au2 123.7(6) . . ?
C26 C25 N4 106.8(7) . . ?
C26 C25 C30 120.5(7) . . ?
N4 C25 C30 132.7(8) . . ?
C25 C26 C27 122.0(7) . . ?
C25 C26 N5 105.2(6) . . ?
C27 C26 N5 132.8(8) . . ?
C28 C27 C26 117.4(8) . . ?
C28 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
C27 C28 C29 119.8(8) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 122.4(8) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C25 117.8(9) . . ?
C29 C30 H30 121.1 . . ?
C25 C30 H30 121.1 . . ?
C32 C31 C36 122.1(7) . . ?
C32 C31 N5 116.0(7) . . ?
C36 C31 N5 121.8(7) . . ?
C31 C32 C33 118.9(8) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C32 120.3(9) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.3(9) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 122.4(9) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 116.8(8) . . ?
C35 C36 C37 119.2(8) . . ?
C31 C36 C37 123.9(7) . . ?
N6 C37 O2 118.2(8) . . ?
N6 C37 C36 123.5(8) . . ?
O2 C37 C36 118.3(7) . . ?
O2 C38 C39 102.8(7) . . ?
O2 C38 H38A 111.2 . . ?
C39 C38 H38A 111.2 . . ?
O2 C38 H38B 111.2 . . ?
C39 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
N6 C39 C40 111.9(9) . . ?
N6 C39 C38 103.5(8) . . ?
C40 C39 C38 113.1(8) . . ?
N6 C39 H39 109.4 . . ?
C40 C39 H39 109.4 . . ?
C38 C39 H39 109.4 . . ?
C45 C40 C41 117.7(10) . . ?
C45 C40 C39 122.6(9) . . ?
C41 C40 C39 119.5(10) . . ?
C42 C41 C40 120.8(12) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 121.4(11) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 121.6(11) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C45 116.4(12) . . ?
C43 C44 H44 121.8 . . ?
C45 C44 H44 121.8 . . ?
C40 C45 C44 122.1(11) . . ?
C40 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.2(9) . . . . ?
C23 N1 C1 N2 177.4(8) . . . . ?
C2 N1 C1 Au1 169.5(6) . . . . ?
C23 N1 C1 Au1 -13.0(11) . . . . ?
C3 N2 C1 N1 0.7(9) . . . . ?
C8 N2 C1 N1 -173.2(7) . . . . ?
C3 N2 C1 Au1 -169.6(5) . . . . ?
C8 N2 C1 Au1 16.5(11) . . . . ?
I1 Au1 C1 N1 -86.9(17) . . . . ?
I1 Au1 C1 N2 81.2(17) . . . . ?
C1 N1 C2 C3 -0.5(9) . . . . ?
C23 N1 C2 C3 -178.0(8) . . . . ?
C1 N1 C2 C7 -179.1(9) . . . . ?
C23 N1 C2 C7 3.4(14) . . . . ?
N1 C2 C3 C4 -178.1(8) . . . . ?
C7 C2 C3 C4 0.7(12) . . . . ?
N1 C2 C3 N2 0.9(8) . . . . ?
C7 C2 C3 N2 179.7(7) . . . . ?
C1 N2 C3 C2 -1.1(9) . . . . ?
C8 N2 C3 C2 172.9(7) . . . . ?
C1 N2 C3 C4 177.8(9) . . . . ?
C8 N2 C3 C4 -8.2(14) . . . . ?
C2 C3 C4 C5 0.4(13) . . . . ?
N2 C3 C4 C5 -178.3(8) . . . . ?
C3 C4 C5 C6 0.0(14) . . . . ?
C4 C5 C6 C7 -1.5(14) . . . . ?
C5 C6 C7 C2 2.4(13) . . . . ?
C3 C2 C7 C6 -2.0(12) . . . . ?
N1 C2 C7 C6 176.4(8) . . . . ?
C1 N2 C8 C9 77.4(10) . . . . ?
C3 N2 C8 C9 -95.7(9) . . . . ?
C1 N2 C8 C13 -102.3(9) . . . . ?
C3 N2 C8 C13 84.6(9) . . . . ?
C13 C8 C9 C10 -0.8(13) . . . . ?
N2 C8 C9 C10 179.4(8) . . . . ?
C8 C9 C10 C11 -0.7(15) . . . . ?
C9 C10 C11 C12 1.8(15) . . . . ?
C10 C11 C12 C13 -1.3(14) . . . . ?
C11 C12 C13 C8 -0.2(12) . . . . ?
C11 C12 C13 C14 -179.8(8) . . . . ?
C9 C8 C13 C12 1.3(10) . . . . ?
N2 C8 C13 C12 -179.0(6) . . . . ?
C9 C8 C13 C14 -179.2(7) . . . . ?
N2 C8 C13 C14 0.5(11) . . . . ?
C16 N3 C14 O1 0.3(11) . . . . ?
C16 N3 C14 C13 -178.7(7) . . . . ?
C15 O1 C14 N3 -2.8(12) . . . . ?
C15 O1 C14 C13 176.3(8) . . . . ?
C12 C13 C14 N3 13.2(12) . . . . ?
C8 C13 C14 N3 -166.3(8) . . . . ?
C12 C13 C14 O1 -165.8(7) . . . . ?
C8 C13 C14 O1 14.6(12) . . . . ?
C14 O1 C15 C16 3.8(11) . . . . ?
C14 N3 C16 C17 -123.0(8) . . . . ?
C14 N3 C16 C15 2.1(10) . . . . ?
O1 C15 C16 N3 -3.6(11) . . . . ?
O1 C15 C16 C17 119.0(9) . . . . ?
N3 C16 C17 C22 46.3(12) . . . . ?
C15 C16 C17 C22 -71.7(12) . . . . ?
N3 C16 C17 C18 -135.2(8) . . . . ?
C15 C16 C17 C18 106.8(10) . . . . ?
C22 C17 C18 C19 -3.2(14) . . . . ?
C16 C17 C18 C19 178.2(9) . . . . ?
C17 C18 C19 C20 4.0(16) . . . . ?
C18 C19 C20 C21 -2.5(18) . . . . ?
C19 C20 C21 C22 0.3(19) . . . . ?
C20 C21 C22 C17 0.3(18) . . . . ?
C18 C17 C22 C21 1.1(15) . . . . ?
C16 C17 C22 C21 179.6(10) . . . . ?
C25 N4 C24 N5 -1.6(9) . . . . ?
C46 N4 C24 N5 -175.8(8) . . . . ?
C25 N4 C24 Au2 178.6(6) . . . . ?
C46 N4 C24 Au2 4.4(12) . . . . ?
C26 N5 C24 N4 2.1(8) . . . . ?
C31 N5 C24 N4 173.4(6) . . . . ?
C26 N5 C24 Au2 -178.1(5) . . . . ?
C31 N5 C24 Au2 -6.8(10) . . . . ?
I2 Au2 C24 N4 128(7) . . . . ?
I2 Au2 C24 N5 -52(7) . . . . ?
C24 N4 C25 C26 0.4(9) . . . . ?
C46 N4 C25 C26 174.8(7) . . . . ?
C24 N4 C25 C30 -177.1(9) . . . . ?
C46 N4 C25 C30 -2.7(14) . . . . ?
N4 C25 C26 C27 -178.6(7) . . . . ?
C30 C25 C26 C27 -0.7(12) . . . . ?
N4 C25 C26 N5 0.8(8) . . . . ?
C30 C25 C26 N5 178.7(7) . . . . ?
C24 N5 C26 C25 -1.8(8) . . . . ?
C31 N5 C26 C25 -173.0(7) . . . . ?
C24 N5 C26 C27 177.5(9) . . . . ?
C31 N5 C26 C27 6.3(13) . . . . ?
C25 C26 C27 C28 1.4(12) . . . . ?
N5 C26 C27 C28 -177.8(8) . . . . ?
C26 C27 C28 C29 -0.8(13) . . . . ?
C27 C28 C29 C30 -0.7(15) . . . . ?
C28 C29 C30 C25 1.5(14) . . . . ?
C26 C25 C30 C29 -0.8(13) . . . . ?
N4 C25 C30 C29 176.5(9) . . . . ?
C24 N5 C31 C32 -87.7(9) . . . . ?
C26 N5 C31 C32 82.3(9) . . . . ?
C24 N5 C31 C36 89.4(9) . . . . ?
C26 N5 C31 C36 -100.6(9) . . . . ?
C36 C31 C32 C33 0.9(13) . . . . ?
N5 C31 C32 C33 178.0(7) . . . . ?
C31 C32 C33 C34 -4.8(14) . . . . ?
C32 C33 C34 C35 5.3(15) . . . . ?
C33 C34 C35 C36 -1.9(14) . . . . ?
C34 C35 C36 C31 -1.9(12) . . . . ?
C34 C35 C36 C37 177.4(8) . . . . ?
C32 C31 C36 C35 2.4(11) . . . . ?
N5 C31 C36 C35 -174.5(6) . . . . ?
C32 C31 C36 C37 -176.9(8) . . . . ?
N5 C31 C36 C37 6.2(11) . . . . ?
C39 N6 C37 O2 -5.3(11) . . . . ?
C39 N6 C37 C36 175.9(8) . . . . ?
C38 O2 C37 N6 -8.8(10) . . . . ?
C38 O2 C37 C36 170.1(7) . . . . ?
C35 C36 C37 N6 22.7(12) . . . . ?
C31 C36 C37 N6 -158.1(8) . . . . ?
C35 C36 C37 O2 -156.2(7) . . . . ?
C31 C36 C37 O2 23.1(11) . . . . ?
C37 O2 C38 C39 17.9(9) . . . . ?
C37 N6 C39 C40 -106.1(9) . . . . ?
C37 N6 C39 C38 16.1(10) . . . . ?
O2 C38 C39 N6 -20.6(10) . . . . ?
O2 C38 C39 C40 100.7(9) . . . . ?
N6 C39 C40 C45 20.8(13) . . . . ?
C38 C39 C40 C45 -95.6(11) . . . . ?
N6 C39 C40 C41 -163.0(9) . . . . ?
C38 C39 C40 C41 80.5(11) . . . . ?
C45 C40 C41 C42 -0.3(15) . . . . ?
C39 C40 C41 C42 -176.6(9) . . . . ?
C40 C41 C42 C43 -0.8(17) . . . . ?
C41 C42 C43 C44 1.6(19) . . . . ?
C42 C43 C44 C45 -1.3(17) . . . . ?
C41 C40 C45 C44 0.5(15) . . . . ?
C39 C40 C45 C44 176.7(9) . . . . ?
C43 C44 C45 C40 0.3(16) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.123
