# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_13mz167_0m
_database_code_depnum_ccdc_archive 'CCDC 1408491'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 Au B2 N O5'
_chemical_formula_weight         705.15

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.224(2)
_cell_length_b                   13.4035(19)
_cell_length_c                   13.0086(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.365(3)
_cell_angle_gamma                90
_cell_volume                     2798.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3193
_cell_measurement_theta_min      2.1947
_cell_measurement_theta_max      27.1111

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.297
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.526189
_exptl_absorpt_correction_T_max  0.746206
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'

_exptl_special_details           
; 
The crystal under investigation was found to be non-merohedrally 
twinned. The orientation matrices for the two components were 
identified using the program Cell_Now, with the two components 
being related by a 180 degree rotation around the reciprocal 
a-axis. The two components were integrated using Saint and 
corrected for absorption using twinabs, resulting in the 
following statistics:

 3502 data (1966 unique) involve domain 1 only, mean I/sigma 11.8
 3481 data (1959 unique) involve domain 2 only, mean I/sigma 5.7
12587 data (7029 unique) involve 2 domains, mean I/sigma 6.7
    1 data (1 unique) involve 3 domains, mean I/sigma 3.5


The exact twin matrix identified by the integration program was 
found to be 

-0.99995  0.00110 -0.36363
-0.00077 -1.00000 -0.00009
-0.00027  0.00005  0.99995 

The structure was solved using direct methods with only the 
non-overlapping reflections of component 1. The structure was 
refined using the hklf 5 routine with all reflections of component 
1 (including the overlapping ones), resulting in a BASF value of 
0.2167(9).

The Rint value given is for all reflections and is based on 
agreement between observed single and composite intensities 
and those calculated from refined unique intensities and twin 
fractions (TWINABS (Sheldrick, 2009)).
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15283
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.416
_diffrn_reflns_theta_max         31.257
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7952
_reflns_number_gt                6119
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. These statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex2 v2013.4-1 (Bruker, 2013)'
_computing_cell_refinement       'SAINT V8.30C (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev609 (Hübschle et al., 2011)
;
_computing_molecular_graphics    'Shelxtl (Bruker, 2003)'
_computing_publication_material  'Shelxtl (Bruker, 2003)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0525P)²]
 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_number_reflns         7952
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.0993
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.41604(2) 0.45304(2) 0.67837(2) 0.01758(6) Uani 1 1 d . . . . .
O1 O 0.5153(3) 0.4126(3) 0.6077(3) 0.0236(9) Uani 1 1 d . . . . .
O2 O 0.4301(2) 0.3512(3) 0.4529(3) 0.0194(9) Uani 1 1 d . . . . .
O3 O 0.3325(2) 0.3913(3) 0.5720(3) 0.0210(9) Uani 1 1 d . . . . .
O4 O 0.8047(2) 0.2544(3) 0.3503(3) 0.0240(9) Uani 1 1 d . . . . .
O5 O 0.0707(3) 0.3031(4) 0.1572(3) 0.0348(12) Uani 1 1 d . . . . .
N1 N 0.4908(3) 0.5222(3) 0.7945(4) 0.0189(10) Uani 1 1 d . . . . .
C1 C 0.5735(4) 0.5293(5) 0.7997(5) 0.0288(15) Uani 1 1 d . . . . .
H1 H 0.6000 0.4999 0.7465 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6212(4) 0.5784(5) 0.8806(5) 0.0278(14) Uani 1 1 d . . . . .
H2 H 0.6800 0.5827 0.8839 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5817(4) 0.6212(4) 0.9567(4) 0.0273(13) Uani 1 1 d . . . . .
H3 H 0.6136 0.6549 1.0132 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4968(4) 0.6154(4) 0.9513(5) 0.0234(13) Uani 1 1 d . . . . .
H4 H 0.4699 0.6445 1.0042 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4500(4) 0.5661(4) 0.8670(5) 0.0202(13) Uani 1 1 d . . . . .
C6 C 0.3598(4) 0.5535(4) 0.8486(5) 0.0202(12) Uani 1 1 d . . . . .
C7 C 0.3038(4) 0.5948(5) 0.9097(5) 0.0296(15) Uani 1 1 d . . . . .
H7 H 0.3239 0.6318 0.9704 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2198(4) 0.5812(5) 0.8811(5) 0.0312(16) Uani 1 1 d . . . . .
H8 H 0.1826 0.6090 0.9235 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1869(4) 0.5287(5) 0.7931(5) 0.0283(15) Uani 1 1 d . . . . .
C10 C 0.2429(4) 0.4878(5) 0.7312(5) 0.0251(14) Uani 1 1 d . . . . .
H10 H 0.2221 0.4516 0.6702 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3277(4) 0.4999(4) 0.7586(5) 0.0213(13) Uani 1 1 d . . . . .
C12 C 0.0948(4) 0.5183(6) 0.7581(6) 0.0392(18) Uani 1 1 d . . . . .
H12A H 0.0800 0.5513 0.6908 0.059 Uiso 1 1 calc R U . . .
H12B H 0.0643 0.5494 0.8094 0.059 Uiso 1 1 calc R U . . .
H12C H 0.0803 0.4474 0.7514 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5865(4) 0.3419(4) 0.4638(4) 0.0185(11) Uani 1 1 d . . . . .
C14 C 0.5817(4) 0.2867(4) 0.3718(4) 0.0167(10) Uani 1 1 d . . . . .
H14 H 0.5282 0.2702 0.3361 0.020 Uiso 1 1 calc R U . . .
C15 C 0.6515(4) 0.2547(4) 0.3300(5) 0.0199(11) Uani 1 1 d . . . . .
H15 H 0.6457 0.2161 0.2682 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7309(4) 0.2813(4) 0.3821(4) 0.0201(12) Uani 1 1 d . . . . .
C17 C 0.7372(4) 0.3373(4) 0.4724(4) 0.0201(12) Uani 1 1 d . . . . .
H17 H 0.7906 0.3553 0.5075 0.024 Uiso 1 1 calc R U . . .
C18 C 0.6671(4) 0.3670(4) 0.5116(4) 0.0202(12) Uani 1 1 d . . . . .
H18 H 0.6733 0.4060 0.5733 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8046(4) 0.1781(5) 0.2709(4) 0.0235(13) Uani 1 1 d . . . . .
H19 H 0.7616 0.1946 0.2101 0.028 Uiso 1 1 calc R U . . .
C20 C 0.8895(4) 0.1799(6) 0.2380(5) 0.0357(17) Uani 1 1 d . . . . .
H20A H 0.8924 0.1293 0.1842 0.053 Uiso 1 1 calc R U . . .
H20B H 0.9317 0.1655 0.2981 0.053 Uiso 1 1 calc R U . . .
H20C H 0.8999 0.2459 0.2103 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7850(5) 0.0780(5) 0.3146(6) 0.0326(16) Uani 1 1 d . . . . .
H21A H 0.7318 0.0818 0.3416 0.049 Uiso 1 1 calc R U . . .
H21B H 0.8293 0.0597 0.3709 0.049 Uiso 1 1 calc R U . . .
H21C H 0.7813 0.0275 0.2596 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2756(3) 0.3433(4) 0.3900(4) 0.0180(12) Uani 1 1 d . . . . .
C23 C 0.1959(4) 0.3816(4) 0.3967(5) 0.0222(13) Uani 1 1 d . . . . .
H23 H 0.1873 0.4181 0.4569 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1296(4) 0.3678(5) 0.3184(5) 0.0252(13) Uani 1 1 d . . . . .
H24 H 0.0763 0.3945 0.3249 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1415(4) 0.3146(5) 0.2298(5) 0.0246(13) Uani 1 1 d . . . . .
C26 C 0.2196(4) 0.2759(5) 0.2204(5) 0.0240(13) Uani 1 1 d . . . . .
H26 H 0.2281 0.2398 0.1600 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2844(4) 0.2909(4) 0.3001(5) 0.0211(12) Uani 1 1 d . . . . .
H27 H 0.3376 0.2642 0.2931 0.025 Uiso 1 1 calc R U . . .
C28 C 0.0799(4) 0.2694(5) 0.0541(5) 0.0305(16) Uani 1 1 d . . . . .
H28 H 0.1198 0.2121 0.0593 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1130(5) 0.3531(5) -0.0062(5) 0.0416(18) Uani 1 1 d . . . . .
H29A H 0.1247 0.3278 -0.0733 0.062 Uiso 1 1 calc R U . . .
H29B H 0.1644 0.3794 0.0334 0.062 Uiso 1 1 calc R U . . .
H29C H 0.0714 0.4065 -0.0178 0.062 Uiso 1 1 calc R U . . .
C30 C -0.0053(4) 0.2336(6) 0.0064(5) 0.051(2) Uani 1 1 d . . . . .
H30A H -0.0454 0.2885 0.0056 0.076 Uiso 1 1 calc R U . . .
H30B H -0.0225 0.1782 0.0476 0.076 Uiso 1 1 calc R U . . .
H30C H -0.0034 0.2110 -0.0648 0.076 Uiso 1 1 calc R U . . .
B1 B 0.5068(4) 0.3727(5) 0.5136(5) 0.0179(13) Uani 1 1 d . . . . .
B2 B 0.3503(4) 0.3638(5) 0.4786(5) 0.0188(13) Uani 1 1 d . . . . .


_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 O3 1.972(4) . ?
Au1 C11 1.992(6) . ?
Au1 N1 2.020(5) . ?
Au1 O1 2.041(4) . ?
O1 B1 1.324(8) . ?
O2 B2 1.394(7) . ?
O2 B1 1.403(8) . ?
O3 B2 1.340(7) . ?
O4 C16 1.370(7) . ?
O4 C19 1.453(7) . ?
O5 C25 1.385(7) . ?
O5 C28 1.444(7) . ?
N1 C1 1.337(8) . ?
N1 C5 1.362(7) . ?
C1 C2 1.380(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.459(9) . ?
C6 C7 1.405(8) . ?
C6 C11 1.407(9) . ?
C7 C8 1.372(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(8) . ?
C9 C12 1.504(9) . ?
C10 C11 1.380(9) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.399(7) . ?
C13 C18 1.405(8) . ?
C13 B1 1.585(9) . ?
C14 C15 1.392(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(8) . ?
C17 C18 1.371(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.502(8) . ?
C19 C21 1.508(8) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.389(8) . ?
C22 C23 1.406(8) . ?
C22 B2 1.571(9) . ?
C23 C24 1.382(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(8) . ?
C26 C27 1.380(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C30 1.508(9) . ?
C28 C29 1.512(9) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
O3 Au1 C11 91.5(2) . . ?
O3 Au1 N1 173.62(18) . . ?
C11 Au1 N1 82.1(2) . . ?
O3 Au1 O1 94.56(16) . . ?
C11 Au1 O1 173.9(2) . . ?
N1 Au1 O1 91.80(18) . . ?
B1 O1 Au1 122.7(4) . . ?
B2 O2 B1 128.2(5) . . ?
B2 O3 Au1 122.3(4) . . ?
C16 O4 C19 119.3(5) . . ?
C25 O5 C28 118.8(5) . . ?
C1 N1 C5 121.3(5) . . ?
C1 N1 Au1 124.0(4) . . ?
C5 N1 Au1 114.6(4) . . ?
N1 C1 C2 121.3(6) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 118.5(6) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 118.8(6) . . ?
N1 C5 C6 114.4(5) . . ?
C4 C5 C6 126.8(5) . . ?
C7 C6 C11 118.7(6) . . ?
C7 C6 C5 125.3(6) . . ?
C11 C6 C5 115.9(5) . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 122.7(6) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 117.9(6) . . ?
C8 C9 C12 122.9(6) . . ?
C10 C9 C12 119.1(6) . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 120.6(5) . . ?
C10 C11 Au1 126.4(5) . . ?
C6 C11 Au1 112.9(4) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 116.0(5) . . ?
C14 C13 B1 122.7(6) . . ?
C18 C13 B1 121.2(5) . . ?
C15 C14 C13 123.3(6) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C14 C15 C16 118.2(5) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
O4 C16 C17 116.1(5) . . ?
O4 C16 C15 124.4(5) . . ?
C17 C16 C15 119.5(5) . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 122.2(5) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
O4 C19 C20 106.5(5) . . ?
O4 C19 C21 109.7(5) . . ?
C20 C19 C21 111.9(5) . . ?
O4 C19 H19 109.5 . . ?
C20 C19 H19 109.5 . . ?
C21 C19 H19 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 116.4(5) . . ?
C27 C22 B2 122.9(5) . . ?
C23 C22 B2 120.6(5) . . ?
C24 C23 C22 122.0(5) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
O5 C25 C26 125.0(6) . . ?
O5 C25 C24 114.8(5) . . ?
C26 C25 C24 120.1(6) . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C22 123.0(6) . . ?
C26 C27 H27 118.5 . . ?
C22 C27 H27 118.5 . . ?
O5 C28 C30 105.6(5) . . ?
O5 C28 C29 110.0(5) . . ?
C30 C28 C29 113.4(6) . . ?
O5 C28 H28 109.3 . . ?
C30 C28 H28 109.3 . . ?
C29 C28 H28 109.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 B1 O2 124.6(5) . . ?
O1 B1 C13 120.1(6) . . ?
O2 B1 C13 115.2(5) . . ?
O3 B2 O2 125.5(6) . . ?
O3 B2 C22 117.9(5) . . ?
O2 B2 C22 116.6(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
C5 N1 C1 C2 2.3(9) . . . . ?
Au1 N1 C1 C2 179.3(5) . . . . ?
N1 C1 C2 C3 -0.4(9) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C1 N1 C5 C4 -3.2(8) . . . . ?
Au1 N1 C5 C4 179.5(4) . . . . ?
C1 N1 C5 C6 178.4(5) . . . . ?
Au1 N1 C5 C6 1.1(6) . . . . ?
C3 C4 C5 N1 2.3(8) . . . . ?
C3 C4 C5 C6 -179.6(5) . . . . ?
N1 C5 C6 C7 -177.4(6) . . . . ?
C4 C5 C6 C7 4.3(10) . . . . ?
N1 C5 C6 C11 -1.1(7) . . . . ?
C4 C5 C6 C11 -179.3(5) . . . . ?
C11 C6 C7 C8 0.6(9) . . . . ?
C5 C6 C7 C8 176.9(6) . . . . ?
C6 C7 C8 C9 -0.6(11) . . . . ?
C7 C8 C9 C10 0.1(11) . . . . ?
C7 C8 C9 C12 -176.6(7) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C12 C9 C10 C11 177.1(6) . . . . ?
C9 C10 C11 C6 -0.2(9) . . . . ?
C9 C10 C11 Au1 -177.2(5) . . . . ?
C7 C6 C11 C10 -0.3(9) . . . . ?
C5 C6 C11 C10 -176.9(5) . . . . ?
C7 C6 C11 Au1 177.1(4) . . . . ?
C5 C6 C11 Au1 0.5(6) . . . . ?
C18 C13 C14 C15 2.0(8) . . . . ?
B1 C13 C14 C15 -176.6(5) . . . . ?
C13 C14 C15 C16 -1.4(8) . . . . ?
C19 O4 C16 C17 166.3(5) . . . . ?
C19 O4 C16 C15 -12.9(8) . . . . ?
C14 C15 C16 O4 179.5(5) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
O4 C16 C17 C18 -179.2(5) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C16 C17 C18 C13 0.7(9) . . . . ?
C14 C13 C18 C17 -1.7(8) . . . . ?
B1 C13 C18 C17 177.0(5) . . . . ?
C16 O4 C19 C20 169.0(5) . . . . ?
C16 O4 C19 C21 -69.7(7) . . . . ?
C27 C22 C23 C24 0.3(8) . . . . ?
B2 C22 C23 C24 177.7(6) . . . . ?
C22 C23 C24 C25 -0.1(9) . . . . ?
C28 O5 C25 C26 -15.1(9) . . . . ?
C28 O5 C25 C24 166.3(6) . . . . ?
C23 C24 C25 O5 178.6(5) . . . . ?
C23 C24 C25 C26 -0.1(9) . . . . ?
O5 C25 C26 C27 -178.3(6) . . . . ?
C24 C25 C26 C27 0.2(9) . . . . ?
C25 C26 C27 C22 -0.1(9) . . . . ?
C23 C22 C27 C26 -0.2(9) . . . . ?
B2 C22 C27 C26 -177.5(6) . . . . ?
C25 O5 C28 C30 162.5(6) . . . . ?
C25 O5 C28 C29 -74.8(7) . . . . ?
Au1 O1 B1 O2 -1.8(8) . . . . ?
Au1 O1 B1 C13 -179.3(4) . . . . ?
B2 O2 B1 O1 -2.0(9) . . . . ?
B2 O2 B1 C13 175.6(5) . . . . ?
C14 C13 B1 O1 170.5(5) . . . . ?
C18 C13 B1 O1 -8.1(8) . . . . ?
C14 C13 B1 O2 -7.2(7) . . . . ?
C18 C13 B1 O2 174.2(5) . . . . ?
Au1 O3 B2 O2 16.8(8) . . . . ?
Au1 O3 B2 C22 -163.5(4) . . . . ?
B1 O2 B2 O3 -6.5(9) . . . . ?
B1 O2 B2 C22 173.9(5) . . . . ?
C27 C22 B2 O3 -163.1(5) . . . . ?
C23 C22 B2 O3 19.7(8) . . . . ?
C27 C22 B2 O2 16.6(8) . . . . ?
C23 C22 B2 O2 -160.6(5) . . . . ?

_refine_diff_density_max         3.791
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.195

_shelxl_version_number           2012-9

####################################################################### 
# 
# 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_Quest14mz023_0m
_database_code_depnum_ccdc_archive 'CCDC 1408492'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C32 H28 Au B2 Fe2 N O3), C7 H8'
_chemical_formula_sum            'C71 H64 Au2 B4 Fe4 N2 O6'
_chemical_formula_weight         1701.82

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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.8526(9)
_cell_length_b                   7.7561(2)
_cell_length_c                   21.4691(9)
_cell_angle_alpha                90
_cell_angle_beta                 118.2832(11)
_cell_angle_gamma                90
_cell_volume                     3057.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7400
_cell_measurement_theta_min      2.8528
_cell_measurement_theta_max      30.4402

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_F_000             1668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    5.761
_shelx_estimated_absorpt_T_min   0.277
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6186
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Apex2 v2014.1-1 (Bruker, 2014)'

_exptl_special_details           
;
A toluene moecule is disordered around an inversion center. The phenyl 
ring was constrained to resemble an ideal hexagon with C-C distances of 1.39 
Angstroms. The atoms of the toluene molecule were subjected to a rigid bond
restraint (RIGU in Shelxl). 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18808
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         30.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9021
_reflns_number_gt                7118
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2014.1-1 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²] 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_number_reflns         9021
_refine_ls_number_parameters     423
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4596(2) 0.8863(5) 0.3750(2) 0.0193(8) Uani 1 1 d . . . . .
H1 H 0.4962 0.8669 0.3614 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3965(2) 0.9713(4) 0.3295(2) 0.0195(8) Uani 1 1 d . . . . .
H2 H 0.3894 1.0099 0.2847 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3439(2) 0.9994(5) 0.3501(2) 0.0210(8) Uani 1 1 d . . . . .
H3 H 0.3003 1.0583 0.3194 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3548(2) 0.9414(4) 0.4155(2) 0.0179(8) Uani 1 1 d . . . . .
H4 H 0.3188 0.9605 0.4299 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4189(2) 0.8553(4) 0.4600(2) 0.0161(7) Uani 1 1 d . . . . .
C6 C 0.4381(2) 0.7791(4) 0.5289(2) 0.0153(7) Uani 1 1 d . . . . .
C7 C 0.3950(2) 0.7864(5) 0.5624(2) 0.0189(7) Uani 1 1 d . . . . .
H7 H 0.3510 0.8511 0.5422 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4167(2) 0.6983(5) 0.6257(2) 0.0194(8) Uani 1 1 d . . . . .
H8 H 0.3870 0.7027 0.6482 0.023 Uiso 1 1 calc R U . . .
C9 C 0.4815(2) 0.6031(5) 0.6567(2) 0.0176(7) Uani 1 1 d . . . . .
C10 C 0.5258(2) 0.6029(4) 0.62437(19) 0.0166(7) Uani 1 1 d . . . . .
H10 H 0.5708 0.5425 0.6458 0.020 Uiso 1 1 calc R U . . .
C11 C 0.50486(19) 0.6897(4) 0.56135(19) 0.0140(7) Uani 1 1 d . . . . .
C12 C 0.5004(2) 0.4962(5) 0.7215(2) 0.0240(9) Uani 1 1 d . . . . .
H12A H 0.4624 0.4098 0.7109 0.036 Uiso 1 1 calc R U . . .
H12B H 0.5042 0.5710 0.7598 0.036 Uiso 1 1 calc R U . . .
H12C H 0.5472 0.4383 0.7360 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6985(2) 0.6599(4) 0.4016(2) 0.0177(8) Uani 1 1 d . . . . .
C14 C 0.6738(2) 0.7702(5) 0.3411(2) 0.0213(8) Uani 1 1 d . . . . .
H14 H 0.6330 0.8552 0.3256 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7173(2) 0.7422(5) 0.3071(2) 0.0245(9) Uani 1 1 d . . . . .
H15 H 0.7120 0.8020 0.2637 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7698(2) 0.6135(5) 0.3465(2) 0.0253(9) Uani 1 1 d . . . . .
H16 H 0.8082 0.5675 0.3356 0.030 Uiso 1 1 calc R U . . .
C17 C 0.7589(2) 0.5641(5) 0.4044(2) 0.0216(8) Uani 1 1 d . . . . .
H17 H 0.7886 0.4773 0.4413 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7869(2) 1.0727(5) 0.4379(3) 0.0310(10) Uani 1 1 d . . . . .
H18 H 0.7452 1.1553 0.4215 0.037 Uiso 1 1 calc R U . . .
C19 C 0.8303(2) 1.0407(5) 0.4039(2) 0.0259(9) Uani 1 1 d . . . . .
H19 H 0.8249 1.0975 0.3599 0.031 Uiso 1 1 calc R U . . .
C20 C 0.8834(2) 0.9156(5) 0.4450(2) 0.0246(9) Uani 1 1 d . . . . .
H20 H 0.9215 0.8671 0.4342 0.030 Uiso 1 1 calc R U . . .
C21 C 0.8720(2) 0.8687(5) 0.5023(2) 0.0285(9) Uani 1 1 d . . . . .
H21 H 0.9007 0.7810 0.5392 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8127(2) 0.9652(5) 0.4986(2) 0.0288(10) Uani 1 1 d . . . . .
H22 H 0.7925 0.9584 0.5324 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7530(2) 0.3889(4) 0.6293(2) 0.0174(7) Uani 1 1 d . . . . .
C24 C 0.8085(2) 0.2919(4) 0.6225(2) 0.0194(8) Uani 1 1 d . . . . .
H24 H 0.8176 0.2946 0.5807 0.023 Uiso 1 1 calc R U . . .
C25 C 0.8481(2) 0.1919(5) 0.6847(2) 0.0255(9) Uani 1 1 d . . . . .
H25 H 0.8897 0.1129 0.6942 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8192(2) 0.2261(5) 0.7315(2) 0.0254(9) Uani 1 1 d . . . . .
H26 H 0.8364 0.1753 0.7796 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7613(2) 0.3458(5) 0.6973(2) 0.0203(8) Uani 1 1 d . . . . .
H27 H 0.7315 0.3949 0.7183 0.024 Uiso 1 1 calc R U . . .
C28 C 0.8674(2) 0.7119(5) 0.7073(3) 0.0294(10) Uani 1 1 d . . . . .
H28 H 0.8285 0.7964 0.6779 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9156(3) 0.6266(5) 0.6876(2) 0.0315(10) Uani 1 1 d . . . . .
H29 H 0.9163 0.6408 0.6417 0.038 Uiso 1 1 calc R U . . .
C30 C 0.9619(2) 0.5178(5) 0.7439(3) 0.0307(10) Uani 1 1 d . . . . .
H30 H 1.0011 0.4422 0.7447 0.037 Uiso 1 1 calc R U . . .
C31 C 0.9432(2) 0.5354(5) 0.7992(2) 0.0309(10) Uani 1 1 d . . . . .
H31 H 0.9666 0.4738 0.8456 0.037 Uiso 1 1 calc R U . . .
C32 C 0.8846(2) 0.6540(5) 0.7763(2) 0.0302(10) Uani 1 1 d . . . . .
H32 H 0.8595 0.6903 0.8039 0.036 Uiso 1 1 calc R U . . .
C33 C 1.0321(4) -0.0846(8) 1.0296(3) 0.033(2) Uani 0.5 1 d G U P A -1
H33 H 1.0520 -0.1243 1.0770 0.040 Uiso 0.5 1 calc R U P A -1
C34 C 0.9828(3) 0.0513(8) 1.0066(2) 0.0280(18) Uani 0.5 1 d G U P A -1
C35 C 0.9537(3) 0.1094(6) 0.9373(3) 0.030(2) Uani 0.5 1 d G U P A -1
H35 H 0.9200 0.2022 0.9215 0.036 Uiso 0.5 1 calc R U P A -1
C36 C 0.9741(3) 0.0317(8) 0.8909(2) 0.0304(18) Uani 0.5 1 d G U P A -1
H36 H 0.9542 0.0714 0.8435 0.036 Uiso 0.5 1 calc R U P A -1
C37 C 1.0234(3) -0.1042(8) 0.9140(3) 0.027(2) Uani 0.5 1 d G U P A -1
H37 H 1.0373 -0.1573 0.8823 0.033 Uiso 0.5 1 calc R U P A -1
C38 C 1.0525(3) -0.1623(7) 0.9833(4) 0.041(2) Uani 0.5 1 d G U P A -1
H38 H 1.0862 -0.2551 0.9991 0.049 Uiso 0.5 1 calc R U P A -1
C39 C 0.9581(6) 0.1315(15) 1.0548(6) 0.037(3) Uani 0.5 1 d . U P A -1
H39A H 0.9516 0.2558 1.0458 0.056 Uiso 0.5 1 calc R U P A -1
H39B H 0.9948 0.1115 1.1041 0.056 Uiso 0.5 1 calc R U P A -1
H39C H 0.9117 0.0799 1.0463 0.056 Uiso 0.5 1 calc R U P A -1
B1 B 0.6700(2) 0.6533(5) 0.4571(2) 0.0179(9) Uani 1 1 d . . . . .
B2 B 0.6985(2) 0.5176(5) 0.5730(2) 0.0185(9) Uani 1 1 d . . . . .
N1 N 0.47002(17) 0.8305(3) 0.43834(16) 0.0147(6) Uani 1 1 d . . . . .
O1 O 0.60926(15) 0.7383(3) 0.44523(14) 0.0181(5) Uani 1 1 d . . . . .
O2 O 0.71110(14) 0.5543(3) 0.51688(14) 0.0178(5) Uani 1 1 d . . . . .
O3 O 0.64322(14) 0.5761(3) 0.58268(13) 0.0179(5) Uani 1 1 d . . . . .
Fe2 Fe 0.78043(3) 0.82088(6) 0.40913(3) 0.01571(11) Uani 1 1 d . . . . .
Fe3 Fe 0.85592(3) 0.44961(6) 0.70823(3) 0.01702(11) Uani 1 1 d . . . . .
Au1 Au 0.56076(2) 0.70406(2) 0.50761(2) 0.01384(4) Uani 1 1 d . . . . .


_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
C1 N1 1.342(5) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.364(4) . ?
C5 C6 1.462(5) . ?
C6 C7 1.395(5) . ?
C6 C11 1.408(5) . ?
C7 C8 1.390(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(5) . ?
C9 C12 1.502(5) . ?
C10 C11 1.384(5) . ?
C10 H10 0.9500 . ?
C11 Au1 1.994(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.432(5) . ?
C13 C17 1.441(5) . ?
C13 B1 1.563(6) . ?
C13 Fe2 2.061(4) . ?
C14 C15 1.425(5) . ?
C14 Fe2 2.038(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.426(6) . ?
C15 Fe2 2.042(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.418(5) . ?
C16 Fe2 2.040(4) . ?
C16 H16 1.0000 . ?
C17 Fe2 2.033(4) . ?
C17 H17 1.0000 . ?
C18 C22 1.420(6) . ?
C18 C19 1.427(6) . ?
C18 Fe2 2.033(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.421(6) . ?
C19 Fe2 2.027(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.408(6) . ?
C20 Fe2 2.044(4) . ?
C20 H20 1.0000 . ?
C21 C22 1.414(6) . ?
C21 Fe2 2.041(4) . ?
C21 H21 1.0000 . ?
C22 Fe2 2.042(4) . ?
C22 H22 1.0000 . ?
C23 C27 1.423(5) . ?
C23 C24 1.446(5) . ?
C23 B2 1.565(6) . ?
C23 Fe3 2.062(4) . ?
C24 C25 1.422(6) . ?
C24 Fe3 2.034(4) . ?
C24 H24 1.0000 . ?
C25 C26 1.420(6) . ?
C25 Fe3 2.049(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.420(6) . ?
C26 Fe3 2.050(4) . ?
C26 H26 1.0000 . ?
C27 Fe3 2.038(4) . ?
C27 H27 1.0000 . ?
C28 C32 1.422(6) . ?
C28 C29 1.424(6) . ?
C28 Fe3 2.050(4) . ?
C28 H28 1.0000 . ?
C29 C30 1.413(6) . ?
C29 Fe3 2.037(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.420(6) . ?
C30 Fe3 2.036(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.418(6) . ?
C31 Fe3 2.049(4) . ?
C31 H31 1.0000 . ?
C32 Fe3 2.044(4) . ?
C32 H32 1.0000 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 C39 1.492(11) . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
B1 O1 1.340(5) . ?
B1 O2 1.390(5) . ?
B2 O3 1.343(5) . ?
B2 O2 1.379(5) . ?
N1 Au1 2.022(3) . ?
O1 Au1 2.042(3) . ?
O3 Au1 1.978(3) . ?

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
N1 C1 C2 120.9(4) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 119.1(3) . . ?
N1 C5 C6 113.8(3) . . ?
C4 C5 C6 127.1(3) . . ?
C7 C6 C11 119.5(3) . . ?
C7 C6 C5 124.8(3) . . ?
C11 C6 C5 115.7(3) . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 C12 121.0(3) . . ?
C8 C9 C12 120.1(3) . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 120.3(3) . . ?
C10 C11 Au1 126.3(3) . . ?
C6 C11 Au1 113.4(3) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 106.1(3) . . ?
C14 C13 B1 127.4(3) . . ?
C17 C13 B1 126.3(4) . . ?
C14 C13 Fe2 68.7(2) . . ?
C17 C13 Fe2 68.4(2) . . ?
B1 C13 Fe2 124.1(3) . . ?
C15 C14 C13 109.4(4) . . ?
C15 C14 Fe2 69.7(2) . . ?
C13 C14 Fe2 70.4(2) . . ?
C15 C14 H14 125.3 . . ?
C13 C14 H14 125.3 . . ?
Fe2 C14 H14 125.3 . . ?
C14 C15 C16 107.4(4) . . ?
C14 C15 Fe2 69.4(2) . . ?
C16 C15 Fe2 69.5(2) . . ?
C14 C15 H15 126.3 . . ?
C16 C15 H15 126.3 . . ?
Fe2 C15 H15 126.3 . . ?
C17 C16 C15 108.2(3) . . ?
C17 C16 Fe2 69.4(2) . . ?
C15 C16 Fe2 69.6(2) . . ?
C17 C16 H16 125.9 . . ?
C15 C16 H16 125.9 . . ?
Fe2 C16 H16 125.9 . . ?
C16 C17 C13 108.9(4) . . ?
C16 C17 Fe2 69.9(2) . . ?
C13 C17 Fe2 70.4(2) . . ?
C16 C17 H17 125.5 . . ?
C13 C17 H17 125.5 . . ?
Fe2 C17 H17 125.5 . . ?
C22 C18 C19 108.0(4) . . ?
C22 C18 Fe2 69.9(2) . . ?
C19 C18 Fe2 69.2(2) . . ?
C22 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
Fe2 C18 H18 126.0 . . ?
C20 C19 C18 107.4(4) . . ?
C20 C19 Fe2 70.2(2) . . ?
C18 C19 Fe2 69.7(2) . . ?
C20 C19 H19 126.3 . . ?
C18 C19 H19 126.3 . . ?
Fe2 C19 H19 126.3 . . ?
C21 C20 C19 108.2(4) . . ?
C21 C20 Fe2 69.7(2) . . ?
C19 C20 Fe2 68.9(2) . . ?
C21 C20 H20 125.9 . . ?
C19 C20 H20 125.9 . . ?
Fe2 C20 H20 125.9 . . ?
C20 C21 C22 108.6(4) . . ?
C20 C21 Fe2 69.9(2) . . ?
C22 C21 Fe2 69.7(2) . . ?
C20 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
Fe2 C21 H21 125.7 . . ?
C21 C22 C18 107.8(4) . . ?
C21 C22 Fe2 69.7(2) . . ?
C18 C22 Fe2 69.3(2) . . ?
C21 C22 H22 126.1 . . ?
C18 C22 H22 126.1 . . ?
Fe2 C22 H22 126.1 . . ?
C27 C23 C24 105.5(3) . . ?
C27 C23 B2 129.3(3) . . ?
C24 C23 B2 125.2(3) . . ?
C27 C23 Fe3 68.8(2) . . ?
C24 C23 Fe3 68.3(2) . . ?
B2 C23 Fe3 125.5(2) . . ?
C25 C24 C23 108.9(4) . . ?
C25 C24 Fe3 70.2(2) . . ?
C23 C24 Fe3 70.4(2) . . ?
C25 C24 H24 125.5 . . ?
C23 C24 H24 125.5 . . ?
Fe3 C24 H24 125.5 . . ?
C26 C25 C24 108.1(3) . . ?
C26 C25 Fe3 69.8(2) . . ?
C24 C25 Fe3 69.1(2) . . ?
C26 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Fe3 C25 H25 125.9 . . ?
C25 C26 C27 107.3(4) . . ?
C25 C26 Fe3 69.7(2) . . ?
C27 C26 Fe3 69.2(2) . . ?
C25 C26 H26 126.4 . . ?
C27 C26 H26 126.4 . . ?
Fe3 C26 H26 126.4 . . ?
C26 C27 C23 110.2(4) . . ?
C26 C27 Fe3 70.1(2) . . ?
C23 C27 Fe3 70.6(2) . . ?
C26 C27 H27 124.9 . . ?
C23 C27 H27 124.9 . . ?
Fe3 C27 H27 124.9 . . ?
C32 C28 C29 107.3(4) . . ?
C32 C28 Fe3 69.5(2) . . ?
C29 C28 Fe3 69.1(2) . . ?
C32 C28 H28 126.4 . . ?
C29 C28 H28 126.4 . . ?
Fe3 C28 H28 126.4 . . ?
C30 C29 C28 108.4(4) . . ?
C30 C29 Fe3 69.6(2) . . ?
C28 C29 Fe3 70.1(2) . . ?
C30 C29 H29 125.8 . . ?
C28 C29 H29 125.8 . . ?
Fe3 C29 H29 125.8 . . ?
C29 C30 C31 108.0(4) . . ?
C29 C30 Fe3 69.7(2) . . ?
C31 C30 Fe3 70.2(2) . . ?
C29 C30 H30 126.0 . . ?
C31 C30 H30 126.0 . . ?
Fe3 C30 H30 126.0 . . ?
C32 C31 C30 107.8(4) . . ?
C32 C31 Fe3 69.5(2) . . ?
C30 C31 Fe3 69.1(2) . . ?
C32 C31 H31 126.1 . . ?
C30 C31 H31 126.1 . . ?
Fe3 C31 H31 126.1 . . ?
C31 C32 C28 108.4(4) . . ?
C31 C32 Fe3 69.9(2) . . ?
C28 C32 Fe3 69.9(2) . . ?
C31 C32 H32 125.8 . . ?
C28 C32 H32 125.8 . . ?
Fe3 C32 H32 125.8 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 H33 120.0 . . ?
C38 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C39 119.3(5) . . ?
C33 C34 C39 120.6(5) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 B1 O2 124.1(4) . . ?
O1 B1 C13 120.3(4) . . ?
O2 B1 C13 115.5(3) . . ?
O3 B2 O2 126.8(4) . . ?
O3 B2 C23 117.2(4) . . ?
O2 B2 C23 116.0(3) . . ?
C1 N1 C5 121.5(3) . . ?
C1 N1 Au1 123.2(3) . . ?
C5 N1 Au1 115.4(3) . . ?
B1 O1 Au1 121.9(2) . . ?
B2 O2 B1 129.2(3) . . ?
B2 O3 Au1 121.4(3) . . ?
C19 Fe2 C18 41.16(16) . . ?
C19 Fe2 C17 158.08(16) . . ?
C18 Fe2 C17 159.57(17) . . ?
C19 Fe2 C14 122.44(17) . . ?
C18 Fe2 C14 107.18(17) . . ?
C17 Fe2 C14 68.64(16) . . ?
C19 Fe2 C16 121.68(16) . . ?
C18 Fe2 C16 158.17(18) . . ?
C17 Fe2 C16 40.75(15) . . ?
C14 Fe2 C16 68.59(17) . . ?
C19 Fe2 C21 68.60(17) . . ?
C18 Fe2 C21 68.36(18) . . ?
C17 Fe2 C21 107.97(17) . . ?
C14 Fe2 C21 159.02(17) . . ?
C16 Fe2 C21 123.24(18) . . ?
C19 Fe2 C22 68.97(17) . . ?
C18 Fe2 C22 40.78(18) . . ?
C17 Fe2 C22 123.42(17) . . ?
C14 Fe2 C22 122.78(17) . . ?
C16 Fe2 C22 159.49(18) . . ?
C21 Fe2 C22 40.53(17) . . ?
C19 Fe2 C15 106.21(17) . . ?
C18 Fe2 C15 121.94(19) . . ?
C17 Fe2 C15 68.84(17) . . ?
C14 Fe2 C15 40.88(16) . . ?
C16 Fe2 C15 40.89(17) . . ?
C21 Fe2 C15 159.04(17) . . ?
C22 Fe2 C15 158.49(18) . . ?
C19 Fe2 C20 40.87(16) . . ?
C18 Fe2 C20 68.54(17) . . ?
C17 Fe2 C20 122.56(16) . . ?
C14 Fe2 C20 159.05(16) . . ?
C16 Fe2 C20 107.33(16) . . ?
C21 Fe2 C20 40.33(16) . . ?
C22 Fe2 C20 68.24(16) . . ?
C15 Fe2 C20 122.64(17) . . ?
C19 Fe2 C13 158.95(16) . . ?
C18 Fe2 C13 122.59(16) . . ?
C17 Fe2 C13 41.20(14) . . ?
C14 Fe2 C13 40.91(15) . . ?
C16 Fe2 C13 69.14(15) . . ?
C21 Fe2 C13 122.88(16) . . ?
C22 Fe2 C13 107.32(16) . . ?
C15 Fe2 C13 69.25(16) . . ?
C20 Fe2 C13 158.75(16) . . ?
C24 Fe3 C30 118.16(17) . . ?
C24 Fe3 C29 107.08(17) . . ?
C30 Fe3 C29 40.62(18) . . ?
C24 Fe3 C27 68.24(16) . . ?
C30 Fe3 C27 164.70(18) . . ?
C29 Fe3 C27 153.93(18) . . ?
C24 Fe3 C32 164.91(18) . . ?
C30 Fe3 C32 68.41(18) . . ?
C29 Fe3 C32 68.32(18) . . ?
C27 Fe3 C32 109.15(17) . . ?
C24 Fe3 C31 152.73(17) . . ?
C30 Fe3 C31 40.70(18) . . ?
C29 Fe3 C31 68.28(19) . . ?
C27 Fe3 C31 127.75(18) . . ?
C32 Fe3 C31 40.54(17) . . ?
C24 Fe3 C25 40.77(16) . . ?
C30 Fe3 C25 106.95(17) . . ?
C29 Fe3 C25 126.12(18) . . ?
C27 Fe3 C25 68.08(16) . . ?
C32 Fe3 C25 153.49(18) . . ?
C31 Fe3 C25 118.85(17) . . ?
C24 Fe3 C28 126.66(18) . . ?
C30 Fe3 C28 68.59(17) . . ?
C29 Fe3 C28 40.78(18) . . ?
C27 Fe3 C28 120.13(17) . . ?
C32 Fe3 C28 40.64(18) . . ?
C31 Fe3 C28 68.40(18) . . ?
C25 Fe3 C28 164.12(19) . . ?
C24 Fe3 C26 68.58(16) . . ?
C30 Fe3 C26 126.31(17) . . ?
C29 Fe3 C26 163.70(18) . . ?
C27 Fe3 C26 40.67(16) . . ?
C32 Fe3 C26 119.86(18) . . ?
C31 Fe3 C26 107.93(18) . . ?
C25 Fe3 C26 40.54(17) . . ?
C28 Fe3 C26 154.20(18) . . ?
C24 Fe3 C23 41.34(14) . . ?
C30 Fe3 C23 152.89(18) . . ?
C29 Fe3 C23 118.74(17) . . ?
C27 Fe3 C23 40.62(15) . . ?
C32 Fe3 C23 127.03(17) . . ?
C31 Fe3 C23 164.89(17) . . ?
C25 Fe3 C23 69.19(16) . . ?
C28 Fe3 C23 107.43(17) . . ?
C26 Fe3 C23 69.11(16) . . ?
O3 Au1 C11 91.23(13) . . ?
O3 Au1 N1 172.75(11) . . ?
C11 Au1 N1 81.53(14) . . ?
O3 Au1 O1 95.17(10) . . ?
C11 Au1 O1 173.49(12) . . ?
N1 Au1 O1 92.08(11) . . ?

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
N1 C1 C2 C3 0.3(5) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C3 C4 C5 C6 -177.1(3) . . . . ?
N1 C5 C6 C7 -179.9(3) . . . . ?
C4 C5 C6 C7 -2.3(6) . . . . ?
N1 C5 C6 C11 -1.3(4) . . . . ?
C4 C5 C6 C11 176.3(3) . . . . ?
C11 C6 C7 C8 -3.2(5) . . . . ?
C5 C6 C7 C8 175.4(3) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C7 C8 C9 C10 2.3(5) . . . . ?
C7 C8 C9 C12 -174.5(3) . . . . ?
C8 C9 C10 C11 -2.4(5) . . . . ?
C12 C9 C10 C11 174.4(3) . . . . ?
C9 C10 C11 C6 -0.3(5) . . . . ?
C9 C10 C11 Au1 180.0(3) . . . . ?
C7 C6 C11 C10 3.1(5) . . . . ?
C5 C6 C11 C10 -175.6(3) . . . . ?
C7 C6 C11 Au1 -177.1(3) . . . . ?
C5 C6 C11 Au1 4.2(4) . . . . ?
C17 C13 C14 C15 0.5(4) . . . . ?
B1 C13 C14 C15 176.3(4) . . . . ?
Fe2 C13 C14 C15 59.0(3) . . . . ?
C17 C13 C14 Fe2 -58.4(3) . . . . ?
B1 C13 C14 Fe2 117.4(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
Fe2 C14 C15 C16 59.3(3) . . . . ?
C13 C14 C15 Fe2 -59.4(3) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
Fe2 C15 C16 C17 58.8(3) . . . . ?
C14 C15 C16 Fe2 -59.3(3) . . . . ?
C15 C16 C17 C13 0.8(5) . . . . ?
Fe2 C16 C17 C13 59.8(3) . . . . ?
C15 C16 C17 Fe2 -59.0(3) . . . . ?
C14 C13 C17 C16 -0.8(4) . . . . ?
B1 C13 C17 C16 -176.6(3) . . . . ?
Fe2 C13 C17 C16 -59.4(3) . . . . ?
C14 C13 C17 Fe2 58.6(3) . . . . ?
B1 C13 C17 Fe2 -117.2(4) . . . . ?
C22 C18 C19 C20 -1.0(5) . . . . ?
Fe2 C18 C19 C20 -60.4(3) . . . . ?
C22 C18 C19 Fe2 59.3(3) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
Fe2 C19 C20 C21 -58.8(3) . . . . ?
C18 C19 C20 Fe2 60.0(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
Fe2 C20 C21 C22 -59.2(3) . . . . ?
C19 C20 C21 Fe2 58.3(3) . . . . ?
C20 C21 C22 C18 0.3(5) . . . . ?
Fe2 C21 C22 C18 -59.1(3) . . . . ?
C20 C21 C22 Fe2 59.4(3) . . . . ?
C19 C18 C22 C21 0.5(5) . . . . ?
Fe2 C18 C22 C21 59.3(3) . . . . ?
C19 C18 C22 Fe2 -58.9(3) . . . . ?
C27 C23 C24 C25 0.8(4) . . . . ?
B2 C23 C24 C25 178.8(3) . . . . ?
Fe3 C23 C24 C25 59.8(3) . . . . ?
C27 C23 C24 Fe3 -59.0(2) . . . . ?
B2 C23 C24 Fe3 119.0(3) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
Fe3 C24 C25 C26 59.0(3) . . . . ?
C23 C24 C25 Fe3 -59.9(2) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
Fe3 C25 C26 C27 59.2(3) . . . . ?
C24 C25 C26 Fe3 -58.6(3) . . . . ?
C25 C26 C27 C23 -0.1(4) . . . . ?
Fe3 C26 C27 C23 59.4(3) . . . . ?
C25 C26 C27 Fe3 -59.5(3) . . . . ?
C24 C23 C27 C26 -0.4(4) . . . . ?
B2 C23 C27 C26 -178.3(4) . . . . ?
Fe3 C23 C27 C26 -59.1(3) . . . . ?
C24 C23 C27 Fe3 58.7(2) . . . . ?
B2 C23 C27 Fe3 -119.2(4) . . . . ?
C32 C28 C29 C30 -0.1(5) . . . . ?
Fe3 C28 C29 C30 -59.3(3) . . . . ?
C32 C28 C29 Fe3 59.2(3) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
Fe3 C29 C30 C31 -60.0(3) . . . . ?
C28 C29 C30 Fe3 59.6(3) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
Fe3 C30 C31 C32 -59.0(3) . . . . ?
C29 C30 C31 Fe3 59.7(3) . . . . ?
C30 C31 C32 C28 -0.8(5) . . . . ?
Fe3 C31 C32 C28 -59.5(3) . . . . ?
C30 C31 C32 Fe3 58.7(3) . . . . ?
C29 C28 C32 C31 0.5(5) . . . . ?
Fe3 C28 C32 C31 59.5(3) . . . . ?
C29 C28 C32 Fe3 -59.0(3) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C33 C34 C39 177.6(9) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C39 C34 C35 C36 -177.6(9) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C14 C13 B1 O1 10.6(6) . . . . ?
C17 C13 B1 O1 -174.4(4) . . . . ?
Fe2 C13 B1 O1 98.7(4) . . . . ?
C14 C13 B1 O2 -170.0(3) . . . . ?
C17 C13 B1 O2 5.0(6) . . . . ?
Fe2 C13 B1 O2 -81.9(4) . . . . ?
C27 C23 B2 O3 -12.7(6) . . . . ?
C24 C23 B2 O3 169.8(3) . . . . ?
Fe3 C23 B2 O3 -103.2(4) . . . . ?
C27 C23 B2 O2 169.5(3) . . . . ?
C24 C23 B2 O2 -8.0(5) . . . . ?
Fe3 C23 B2 O2 79.0(4) . . . . ?
C2 C1 N1 C5 0.1(5) . . . . ?
C2 C1 N1 Au1 179.7(3) . . . . ?
C4 C5 N1 C1 -0.5(5) . . . . ?
C6 C5 N1 C1 177.3(3) . . . . ?
C4 C5 N1 Au1 179.9(2) . . . . ?
C6 C5 N1 Au1 -2.2(4) . . . . ?
O2 B1 O1 Au1 -9.2(5) . . . . ?
C13 B1 O1 Au1 170.1(2) . . . . ?
O3 B2 O2 B1 -2.2(6) . . . . ?
C23 B2 O2 B1 175.4(3) . . . . ?
O1 B1 O2 B2 2.5(6) . . . . ?
C13 B1 O2 B2 -176.9(3) . . . . ?
O2 B2 O3 Au1 8.9(5) . . . . ?
C23 B2 O3 Au1 -168.6(2) . . . . ?

_refine_diff_density_max         3.005
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.168

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_14mz047_0m
_database_code_depnum_ccdc_archive 'CCDC 1408493'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H50 Au2 B4 Cl2 N2 O6'
_chemical_formula_weight         1367.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.007(4)
_cell_length_b                   17.734(8)
_cell_length_c                   20.141(10)
_cell_angle_alpha                66.280(6)
_cell_angle_beta                 89.959(7)
_cell_angle_gamma                77.147(7)
_cell_volume                     2540(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7299
_cell_measurement_theta_min      2.220
_cell_measurement_theta_max      31.148

_exptl_crystal_description       blade
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.929
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4169
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Apex2 v2013.4-1 (Bruker, 2013)'

_exptl_special_details           
;
The crystals are twinned by pseudo-merohedry emulating a monoclinic 
C-centered cell of double the volume of the triclinic cell. Higher 
angle reflections are split, but too close proximity to each other
for separate integration and refinement as a non-merohedric twin. 
Intensities of the two domains is visually similar, with one domain 
slightly dominating. 

Integration yielded no individual reflections when integrating 
two different domains related by the twin operation, and excessively 
large numbers of reflections were rejected. Integration in the nearly 
realized monoclinic setting also suffered from large numbers of 
reflections rejected due to low intensity, especially at high angle 
where the centers of the reflections were most offset from the imposed 
monoclinic symmetry. Integration of the data with only one triclinic 
domain gave the smallest numbers of rejected reflections, but also 
yielded unit cell data slightly tilted towards the pseudo-monoclinic 
symmetry. The actual unit cell dimensions thus differ slightly towards 
a slightly "less monoclinic" setting (e.g., the reported beta angle is 
is overestimated, i.e. it is closer to 90 degrees than it would if a 
separate refinement of the two domains would have been possible). The 
relatively large separation of domains at high angle was not completely 
compatible with integration with one single domain, and integration 
boxes around split reflections at high angle are somewhat underestimated. 

During final data processing data were thus integrated with one 
triclinic domain, and twinning was taken into account as pseudo-merohedric 
using structure refinement using the appropriate twin matrix 
(1 0 0, 1 -1 0, 0 0 -1, twin law (2 1 0)). The data could also be refined 
in a monoclinic setting in C2/c with a = 34.6200, b = 8.0670, c = 32.0910, 
beta = 144.980, but with R values between 8 and 9%, and with disorder of 
a methylene chloride molecule around a two-fold axis. The one Au-complex 
in the monoclinic setting is transformed into two not quite equivalent 
molecules in the actual triclinic setting. Due to the nearly realized 
monoclinic setting, some correlation of thermal parameters of pseudo-symmetry 
equivalent atoms was observed. ADPs of pseudo-equivalent atoms were 
constrained to be each identical for the complex molecule. The nitrogen 
atoms were also restrained to be approximately isotropic (ISOR 0.01). For 
the methylene chloride molecule, the C-Cl distances were restrained to be 
similar SADI 0.02), and a rigid bond restraint was applied (RIGU). The 
carbon atom, being located close to the two fold axis of the monoclinic 
structure, was also restrained to be approximately isotropic (ISOR 0.01) 

Subject to these conditions, the twin ratio refined to 0.601(4) to 
0.399(4), in agreement with the slightly unequal intensity of reflection 
intensities of split reflections. 
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS APEXII CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33527
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.110
_diffrn_reflns_theta_max         31.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14338
_reflns_number_gt                7751
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2013.4-1 (Bruker, 2013)'
_computing_cell_refinement       'SAINT V8.30C (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (Hübschle et al., 2011)
;
_computing_molecular_graphics    'Shelxtl (Bruker, 2003)'
_computing_publication_material  'Shelxtl (Bruker, 2003)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²+11.8179P] 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_number_reflns         14338
_refine_ls_number_parameters     457
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1796
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1A Au 0.23421(10) 0.02543(4) 0.46419(3) 0.02103(19) Uani 1 1 d . . . . .
O1A O 0.3608(16) 0.0866(7) 0.5065(5) 0.0235(11) Uani 1 1 d . . . . .
O2A O 0.2543(16) 0.2228(7) 0.4081(5) 0.0241(12) Uani 1 1 d . . . . .
O3A O 0.1809(19) 0.1231(6) 0.3674(5) 0.0198(11) Uani 1 1 d . . . . .
N1A N 0.2677(19) -0.0807(7) 0.5566(5) 0.0144(15) Uani 1 1 d . U . . .
C1A C 0.346(2) -0.0807(9) 0.6118(6) 0.029(2) Uani 1 1 d . . . . .
H1A H 0.3715 -0.0304 0.6106 0.035 Uiso 1 1 calc R U . . .
C2A C 0.396(2) -0.1616(11) 0.6777(7) 0.030(2) Uani 1 1 d . . . . .
H2A H 0.4701 -0.1676 0.7172 0.036 Uiso 1 1 calc R U . . .
C3A C 0.331(3) -0.2275(11) 0.6794(8) 0.035(2) Uani 1 1 d . . . . .
H3A H 0.3494 -0.2778 0.7231 0.042 Uiso 1 1 calc R U . . .
C4A C 0.239(3) -0.2228(10) 0.6197(7) 0.028(2) Uani 1 1 d . . . . .
H4A H 0.1922 -0.2675 0.6192 0.034 Uiso 1 1 calc R U . . .
C5A C 0.221(2) -0.1414(11) 0.5569(8) 0.0245(17) Uani 1 1 d . . . . .
C6A C 0.123(2) -0.1281(9) 0.4868(7) 0.0220(17) Uani 1 1 d . . . . .
C7A C 0.053(3) -0.1820(11) 0.4728(9) 0.033(2) Uani 1 1 d . . . . .
H7A H 0.0626 -0.2376 0.5094 0.040 Uiso 1 1 calc R U . . .
C8A C -0.034(3) -0.1576(11) 0.4051(9) 0.0300(16) Uani 1 1 d . . . . .
H8A H -0.0831 -0.1967 0.3952 0.036 Uiso 1 1 calc R U . . .
C9A C -0.051(3) -0.0751(11) 0.3512(8) 0.0292(17) Uani 1 1 d . . . . .
C10A C 0.028(2) -0.0214(10) 0.3655(8) 0.0216(14) Uani 1 1 d . . . . .
H10A H 0.0211 0.0335 0.3281 0.026 Uiso 1 1 calc R U . . .
C11A C 0.121(2) -0.0437(10) 0.4336(7) 0.0191(14) Uani 1 1 d . . . . .
C12A C -0.144(3) -0.0512(11) 0.2813(8) 0.0347(19) Uani 1 1 d . . . . .
H12A H -0.1353 -0.1017 0.2715 0.052 Uiso 1 1 calc R U . . .
H12B H -0.0947 -0.0101 0.2429 0.052 Uiso 1 1 calc R U . . .
H12C H -0.2654 -0.0256 0.2822 0.052 Uiso 1 1 calc R U . . .
C13A C 0.428(3) 0.2153(10) 0.5166(8) 0.0218(17) Uani 1 1 d . . . . .
C14A C 0.515(2) 0.1698(10) 0.5875(7) 0.0246(18) Uani 1 1 d . . . . .
H14A H 0.5133 0.1118 0.6132 0.030 Uiso 1 1 calc R U . . .
C15A C 0.600(2) 0.2061(10) 0.6205(7) 0.0286(19) Uani 1 1 d . . . . .
H15A H 0.6555 0.1730 0.6685 0.034 Uiso 1 1 calc R U . . .
C16A C 0.609(3) 0.2907(10) 0.5853(7) 0.0258(18) Uani 1 1 d . . . . .
C17A C 0.523(2) 0.3373(10) 0.5146(7) 0.031(2) Uani 1 1 d . . . . .
H17A H 0.5271 0.3948 0.4888 0.037 Uiso 1 1 calc R U . . .
C18A C 0.433(3) 0.3020(10) 0.4821(8) 0.0267(19) Uani 1 1 d . . . . .
H18A H 0.3717 0.3363 0.4353 0.032 Uiso 1 1 calc R U . . .
C19A C 0.698(3) 0.3323(12) 0.6186(8) 0.034(2) Uani 1 1 d . . . . .
H19A H 0.7962 0.2964 0.6519 0.041 Uiso 1 1 calc R U . . .
C20A C 0.665(3) 0.4086(12) 0.6095(10) 0.048(3) Uani 1 1 d . . . . .
H20A H 0.5687 0.4482 0.5770 0.058 Uiso 1 1 calc R U . . .
H20B H 0.7350 0.4268 0.6351 0.058 Uiso 1 1 calc R U . . .
C21A C 0.116(3) 0.2790(9) 0.2802(7) 0.0223(15) Uani 1 1 d . . . . .
C22A C 0.038(2) 0.2651(11) 0.2258(8) 0.031(2) Uani 1 1 d . . . . .
H22A H 0.0291 0.2096 0.2339 0.037 Uiso 1 1 calc R U . . .
C23A C -0.025(2) 0.3316(10) 0.1606(8) 0.030(2) Uani 1 1 d . . . . .
H23A H -0.0696 0.3209 0.1225 0.036 Uiso 1 1 calc R U . . .
C24A C -0.026(3) 0.4157(11) 0.1482(7) 0.0317(19) Uani 1 1 d . . . . .
C25A C 0.059(4) 0.4265(10) 0.2034(7) 0.036(2) Uani 1 1 d . . . . .
H25A H 0.0703 0.4816 0.1954 0.043 Uiso 1 1 calc R U . . .
C26A C 0.125(3) 0.3609(10) 0.2679(8) 0.0342(19) Uani 1 1 d . . . . .
H26A H 0.1772 0.3709 0.3049 0.041 Uiso 1 1 calc R U . . .
C27A C -0.115(3) 0.4859(12) 0.0796(8) 0.038(2) Uani 1 1 d . . . . .
H27A H -0.1583 0.4701 0.0444 0.046 Uiso 1 1 calc R U . . .
C28A C -0.142(3) 0.5688(13) 0.0619(10) 0.051(3) Uani 1 1 d . . . . .
H28A H -0.1011 0.5881 0.0951 0.062 Uiso 1 1 calc R U . . .
H28B H -0.2007 0.6087 0.0161 0.062 Uiso 1 1 calc R U . . .
B1A B 0.345(3) 0.1728(11) 0.4749(8) 0.025(2) Uani 1 1 d . . . . .
B2A B 0.189(3) 0.2025(11) 0.3595(9) 0.025(2) Uani 1 1 d . . . . .
Au1B Au 0.75838(10) 0.97551(4) 0.03479(3) 0.01989(18) Uani 1 1 d . . . . .
O1B O 0.9421(16) 0.9167(7) -0.0106(5) 0.0235(11) Uani 1 1 d . . . . .
O2B O 0.9589(16) 0.7780(7) 0.0877(5) 0.0241(12) Uani 1 1 d . . . . .
O3B O 0.7871(18) 0.8792(6) 0.1300(5) 0.0198(11) Uani 1 1 d . . . . .
N1B N 0.715(2) 1.0804(7) -0.0600(5) 0.0144(15) Uani 1 1 d . . . . .
C1B C 0.795(2) 1.0929(9) -0.1204(7) 0.029(2) Uani 1 1 d . . . . .
H1B H 0.8883 1.0486 -0.1194 0.035 Uiso 1 1 calc R U . . .
C2B C 0.752(2) 1.1629(11) -0.1820(8) 0.030(2) Uani 1 1 d . . . . .
H2B H 0.8079 1.1668 -0.2245 0.036 Uiso 1 1 calc R U . . .
C3B C 0.626(3) 1.2290(10) -0.1823(8) 0.035(2) Uani 1 1 d . . . . .
H3B H 0.5939 1.2803 -0.2251 0.042 Uiso 1 1 calc R U . . .
C4B C 0.546(2) 1.2211(10) -0.1211(7) 0.028(2) Uani 1 1 d . . . . .
H4B H 0.4648 1.2698 -0.1223 0.034 Uiso 1 1 calc R U . . .
C5B C 0.573(2) 1.1494(11) -0.0581(8) 0.0245(17) Uani 1 1 d . . . . .
C6B C 0.510(2) 1.1249(9) 0.0116(7) 0.0220(17) Uani 1 1 d . . . . .
C7B C 0.377(3) 1.1830(10) 0.0277(9) 0.033(2) Uani 1 1 d . . . . .
H7B H 0.3323 1.2390 -0.0082 0.040 Uiso 1 1 calc R U . . .
C8B C 0.313(3) 1.1568(11) 0.0965(9) 0.0300(16) Uani 1 1 d . . . . .
H8B H 0.2247 1.1950 0.1067 0.036 Uiso 1 1 calc R U . . .
C9B C 0.379(3) 1.0765(11) 0.1488(8) 0.0292(17) Uani 1 1 d . . . . .
C10B C 0.510(2) 1.0183(10) 0.1341(8) 0.0216(14) Uani 1 1 d . . . . .
H10B H 0.5569 0.9626 0.1701 0.026 Uiso 1 1 calc R U . . .
C11B C 0.565(2) 1.0444(10) 0.0682(8) 0.0191(14) Uani 1 1 d . . . . .
C12B C 0.305(3) 1.0443(11) 0.2242(8) 0.0347(19) Uani 1 1 d . . . . .
H12D H 0.1815 1.0491 0.2169 0.052 Uiso 1 1 calc R U . . .
H12E H 0.3235 1.0787 0.2501 0.052 Uiso 1 1 calc R U . . .
H12F H 0.3641 0.9847 0.2531 0.052 Uiso 1 1 calc R U . . .
C13B C 1.123(3) 0.7887(10) -0.0190(8) 0.0218(17) Uani 1 1 d . . . . .
C14B C 1.167(2) 0.8327(10) -0.0887(8) 0.0246(18) Uani 1 1 d . . . . .
H14B H 1.1085 0.8906 -0.1144 0.030 Uiso 1 1 calc R U . . .
C15B C 1.291(2) 0.7977(10) -0.1228(8) 0.0286(19) Uani 1 1 d . . . . .
H15B H 1.3151 0.8310 -0.1704 0.034 Uiso 1 1 calc R U . . .
C16B C 1.380(3) 0.7123(10) -0.0861(7) 0.0258(18) Uani 1 1 d . . . . .
C17B C 1.338(3) 0.6671(10) -0.0158(8) 0.031(2) Uani 1 1 d . . . . .
H17B H 1.3980 0.6095 0.0108 0.037 Uiso 1 1 calc R U . . .
C18B C 1.210(2) 0.7052(10) 0.0157(8) 0.0267(19) Uani 1 1 d . . . . .
H18B H 1.1820 0.6721 0.0627 0.032 Uiso 1 1 calc R U . . .
C19B C 1.514(3) 0.6730(13) -0.1225(8) 0.034(2) Uani 1 1 d . . . . .
H19B H 1.5818 0.7068 -0.1544 0.041 Uiso 1 1 calc R U . . .
C20B C 1.539(3) 0.5916(13) -0.1111(10) 0.048(3) Uani 1 1 d . . . . .
H20C H 1.4718 0.5573 -0.0794 0.058 Uiso 1 1 calc R U . . .
H20D H 1.6245 0.5680 -0.1348 0.058 Uiso 1 1 calc R U . . .
C21B C 0.883(3) 0.7250(9) 0.2164(7) 0.0223(15) Uani 1 1 d . . . . .
C22B C 0.788(2) 0.7327(10) 0.2734(8) 0.031(2) Uani 1 1 d . . . . .
H22B H 0.7208 0.7872 0.2664 0.037 Uiso 1 1 calc R U . . .
C23B C 0.788(2) 0.6655(10) 0.3386(8) 0.030(2) Uani 1 1 d . . . . .
H23B H 0.7243 0.6757 0.3751 0.036 Uiso 1 1 calc R U . . .
C24B C 0.876(3) 0.5850(11) 0.3528(8) 0.0317(19) Uani 1 1 d . . . . .
C25B C 0.973(4) 0.5719(10) 0.2963(7) 0.036(2) Uani 1 1 d . . . . .
H25B H 1.0349 0.5166 0.3030 0.043 Uiso 1 1 calc R U . . .
C26B C 0.974(3) 0.6428(10) 0.2312(8) 0.0342(19) Uani 1 1 d . . . . .
H26B H 1.0412 0.6338 0.1950 0.041 Uiso 1 1 calc R U . . .
C27B C 0.882(3) 0.5133(12) 0.4217(8) 0.038(2) Uani 1 1 d . . . . .
H27B H 0.8321 0.5279 0.4591 0.046 Uiso 1 1 calc R U . . .
C28B C 0.944(3) 0.4328(13) 0.4409(10) 0.051(3) Uani 1 1 d . . . . .
H28C H 0.9961 0.4129 0.4068 0.062 Uiso 1 1 calc R U . . .
H28D H 0.9369 0.3937 0.4892 0.062 Uiso 1 1 calc R U . . .
B1B B 0.995(3) 0.8328(11) 0.0192(8) 0.025(2) Uani 1 1 d . . . . .
B2B B 0.879(3) 0.8007(11) 0.1422(8) 0.025(2) Uani 1 1 d . . . . .
Cl1 Cl 0.4413(11) 0.5645(3) 0.1829(3) 0.087(3) Uani 1 1 d D U . . .
Cl2 Cl 0.5872(12) 0.4361(3) 0.3204(2) 0.111(4) Uani 1 1 d D U . . .
C1 C 0.621(3) 0.4956(12) 0.2342(7) 0.085(6) Uani 1 1 d D U . . .
H1C H 0.7064 0.5277 0.2357 0.102 Uiso 1 1 calc R U . . .
H1D H 0.6707 0.4574 0.2107 0.102 Uiso 1 1 calc R U . . .


_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
Au1A C11A 1.951(17) . ?
Au1A O3A 1.985(9) . ?
Au1A N1A 2.009(10) . ?
Au1A O1A 2.042(12) . ?
O1A B1A 1.37(2) . ?
O2A B2A 1.31(2) . ?
O2A B1A 1.369(19) . ?
O3A B2A 1.37(2) . ?
N1A C5A 1.22(2) . ?
N1A C1A 1.275(18) . ?
C1A C2A 1.482(19) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.37(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.37(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.46(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.52(2) . ?
C6A C7A 1.33(3) . ?
C6A C11A 1.44(2) . ?
C7A C8A 1.39(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.41(2) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.37(3) . ?
C9A C12A 1.45(2) . ?
C10A C11A 1.42(2) . ?
C10A H10A 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.41(2) . ?
C13A C18A 1.42(2) . ?
C13A B1A 1.57(3) . ?
C14A C15A 1.37(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.40(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.41(2) . ?
C16A C19A 1.46(3) . ?
C17A C18A 1.37(2) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.25(2) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C20A H20B 0.9500 . ?
C21A C22A 1.39(2) . ?
C21A C26A 1.39(2) . ?
C21A B2A 1.63(2) . ?
C22A C23A 1.36(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.41(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.40(3) . ?
C24A C27A 1.48(2) . ?
C25A C26A 1.35(2) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.33(3) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C28A H28B 0.9500 . ?
Au1B O3B 1.959(9) . ?
Au1B N1B 2.020(10) . ?
Au1B C11B 2.040(16) . ?
Au1B O1B 2.042(11) . ?
O1B B1B 1.32(2) . ?
O2B B1B 1.40(2) . ?
O2B B2B 1.422(18) . ?
O3B B2B 1.344(19) . ?
N1B C1B 1.335(16) . ?
N1B C5B 1.49(2) . ?
C1B C2B 1.331(19) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.36(2) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.36(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.36(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.42(2) . ?
C6B C11B 1.394(19) . ?
C6B C7B 1.44(2) . ?
C7B C8B 1.41(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.37(2) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.42(2) . ?
C9B C12B 1.56(2) . ?
C10B C11B 1.33(2) . ?
C10B H10B 0.9500 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C18B 1.37(2) . ?
C13B C14B 1.39(2) . ?
C13B B1B 1.55(2) . ?
C14B C15B 1.38(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.40(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.40(2) . ?
C16B C19B 1.50(3) . ?
C17B C18B 1.40(2) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.33(3) . ?
C19B H19B 0.9500 . ?
C20B H20C 0.9500 . ?
C20B H20D 0.9500 . ?
C21B C26B 1.39(2) . ?
C21B C22B 1.41(2) . ?
C21B B2B 1.55(2) . ?
C22B C23B 1.37(2) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.36(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.44(2) . ?
C24B C27B 1.45(2) . ?
C25B C26B 1.41(2) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.29(3) . ?
C27B H27B 0.9500 . ?
C28B H28C 0.9500 . ?
C28B H28D 0.9500 . ?
Cl1 C1 1.684(15) . ?
Cl2 C1 1.690(15) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?

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
C11A Au1A O3A 93.5(6) . . ?
C11A Au1A N1A 78.7(5) . . ?
O3A Au1A N1A 172.1(5) . . ?
C11A Au1A O1A 173.8(5) . . ?
O3A Au1A O1A 92.6(5) . . ?
N1A Au1A O1A 95.2(5) . . ?
B1A O1A Au1A 123.4(11) . . ?
B2A O2A B1A 130.8(14) . . ?
B2A O3A Au1A 120.9(9) . . ?
C5A N1A C1A 123.7(13) . . ?
C5A N1A Au1A 119.9(10) . . ?
C1A N1A Au1A 116.3(11) . . ?
N1A C1A C2A 117.9(15) . . ?
N1A C1A H1A 121.0 . . ?
C2A C1A H1A 121.0 . . ?
C3A C2A C1A 117.3(15) . . ?
C3A C2A H2A 121.4 . . ?
C1A C2A H2A 121.4 . . ?
C2A C3A C4A 121.9(15) . . ?
C2A C3A H3A 119.0 . . ?
C4A C3A H3A 119.0 . . ?
C3A C4A C5A 112.4(16) . . ?
C3A C4A H4A 123.8 . . ?
C5A C4A H4A 123.8 . . ?
N1A C5A C4A 125.9(14) . . ?
N1A C5A C6A 116.0(14) . . ?
C4A C5A C6A 117.9(16) . . ?
C7A C6A C11A 123.5(14) . . ?
C7A C6A C5A 128.8(15) . . ?
C11A C6A C5A 107.7(14) . . ?
C6A C7A C8A 120.5(17) . . ?
C6A C7A H7A 119.8 . . ?
C8A C7A H7A 119.8 . . ?
C7A C8A C9A 119.9(19) . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A H8A 120.1 . . ?
C10A C9A C8A 118.8(16) . . ?
C10A C9A C12A 122.4(16) . . ?
C8A C9A C12A 118.6(18) . . ?
C9A C10A C11A 123.3(16) . . ?
C9A C10A H10A 118.4 . . ?
C11A C10A H10A 118.4 . . ?
C10A C11A C6A 113.9(16) . . ?
C10A C11A Au1A 128.7(13) . . ?
C6A C11A Au1A 117.4(10) . . ?
C9A C12A H12A 109.5 . . ?
C9A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C14A C13A C18A 115.8(16) . . ?
C14A C13A B1A 123.2(14) . . ?
C18A C13A B1A 120.9(14) . . ?
C15A C14A C13A 122.4(15) . . ?
C15A C14A H14A 118.8 . . ?
C13A C14A H14A 118.8 . . ?
C14A C15A C16A 121.5(14) . . ?
C14A C15A H15A 119.2 . . ?
C16A C15A H15A 119.2 . . ?
C15A C16A C17A 116.9(17) . . ?
C15A C16A C19A 123.4(14) . . ?
C17A C16A C19A 119.8(16) . . ?
C18A C17A C16A 121.9(16) . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C17A C18A C13A 121.5(14) . . ?
C17A C18A H18A 119.3 . . ?
C13A C18A H18A 119.3 . . ?
C20A C19A C16A 129(2) . . ?
C20A C19A H19A 115.4 . . ?
C16A C19A H19A 115.4 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A H20B 120.0 . . ?
H20A C20A H20B 120.0 . . ?
C22A C21A C26A 119.4(13) . . ?
C22A C21A B2A 121.8(15) . . ?
C26A C21A B2A 118.8(14) . . ?
C23A C22A C21A 119.6(17) . . ?
C23A C22A H22A 120.2 . . ?
C21A C22A H22A 120.2 . . ?
C22A C23A C24A 122.0(17) . . ?
C22A C23A H23A 119.0 . . ?
C24A C23A H23A 119.0 . . ?
C25A C24A C23A 116.3(15) . . ?
C25A C24A C27A 124.6(17) . . ?
C23A C24A C27A 119.1(16) . . ?
C26A C25A C24A 122.1(18) . . ?
C26A C25A H25A 119.0 . . ?
C24A C25A H25A 119.0 . . ?
C25A C26A C21A 120.2(17) . . ?
C25A C26A H26A 119.9 . . ?
C21A C26A H26A 119.9 . . ?
C28A C27A C24A 126.9(19) . . ?
C28A C27A H27A 116.5 . . ?
C24A C27A H27A 116.5 . . ?
C27A C28A H28A 120.0 . . ?
C27A C28A H28B 120.0 . . ?
H28A C28A H28B 120.0 . . ?
O2A B1A O1A 121.4(16) . . ?
O2A B1A C13A 119.1(14) . . ?
O1A B1A C13A 119.5(14) . . ?
O2A B2A O3A 127.2(14) . . ?
O2A B2A C21A 117.0(15) . . ?
O3A B2A C21A 115.8(14) . . ?
O3B Au1B N1B 175.3(4) . . ?
O3B Au1B C11B 90.3(5) . . ?
N1B Au1B C11B 85.1(5) . . ?
O3B Au1B O1B 96.0(4) . . ?
N1B Au1B O1B 88.6(4) . . ?
C11B Au1B O1B 173.4(5) . . ?
B1B O1B Au1B 119.6(11) . . ?
B1B O2B B2B 127.5(13) . . ?
B2B O3B Au1B 122.8(9) . . ?
C1B N1B C5B 119.5(12) . . ?
C1B N1B Au1B 128.5(11) . . ?
C5B N1B Au1B 112.0(9) . . ?
C2B C1B N1B 124.5(16) . . ?
C2B C1B H1B 117.7 . . ?
N1B C1B H1B 117.7 . . ?
C1B C2B C3B 118.0(15) . . ?
C1B C2B H2B 121.0 . . ?
C3B C2B H2B 121.0 . . ?
C4B C3B C2B 119.8(14) . . ?
C4B C3B H3B 120.1 . . ?
C2B C3B H3B 120.1 . . ?
C3B C4B C5B 125.4(16) . . ?
C3B C4B H4B 117.3 . . ?
C5B C4B H4B 117.3 . . ?
C4B C5B C6B 136.4(16) . . ?
C4B C5B N1B 112.4(14) . . ?
C6B C5B N1B 110.9(12) . . ?
C11B C6B C5B 124.0(14) . . ?
C11B C6B C7B 114.9(14) . . ?
C5B C6B C7B 121.1(14) . . ?
C8B C7B C6B 120.2(15) . . ?
C8B C7B H7B 119.9 . . ?
C6B C7B H7B 119.9 . . ?
C9B C8B C7B 120.2(17) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C8B C9B C10B 120.5(16) . . ?
C8B C9B C12B 121.5(16) . . ?
C10B C9B C12B 117.9(14) . . ?
C11B C10B C9B 117.8(15) . . ?
C11B C10B H10B 121.1 . . ?
C9B C10B H10B 121.1 . . ?
C10B C11B C6B 126.4(16) . . ?
C10B C11B Au1B 125.5(12) . . ?
C6B C11B Au1B 107.9(10) . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C18B C13B C14B 115.9(16) . . ?
C18B C13B B1B 121.7(15) . . ?
C14B C13B B1B 122.2(14) . . ?
C15B C14B C13B 124.4(15) . . ?
C15B C14B H14B 117.8 . . ?
C13B C14B H14B 117.8 . . ?
C14B C15B C16B 119.1(15) . . ?
C14B C15B H15B 120.4 . . ?
C16B C15B H15B 120.4 . . ?
C17B C16B C15B 117.3(16) . . ?
C17B C16B C19B 122.8(15) . . ?
C15B C16B C19B 119.9(15) . . ?
C18B C17B C16B 121.2(15) . . ?
C18B C17B H17B 119.4 . . ?
C16B C17B H17B 119.4 . . ?
C13B C18B C17B 122.1(15) . . ?
C13B C18B H18B 119.0 . . ?
C17B C18B H18B 119.0 . . ?
C20B C19B C16B 121(2) . . ?
C20B C19B H19B 119.3 . . ?
C16B C19B H19B 119.3 . . ?
C19B C20B H20C 120.0 . . ?
C19B C20B H20D 120.0 . . ?
H20C C20B H20D 120.0 . . ?
C26B C21B C22B 114.1(14) . . ?
C26B C21B B2B 122.7(14) . . ?
C22B C21B B2B 123.2(14) . . ?
C23B C22B C21B 123.4(14) . . ?
C23B C22B H22B 118.3 . . ?
C21B C22B H22B 118.3 . . ?
C24B C23B C22B 122.4(14) . . ?
C24B C23B H23B 118.8 . . ?
C22B C23B H23B 118.8 . . ?
C23B C24B C25B 117.3(14) . . ?
C23B C24B C27B 123.5(15) . . ?
C25B C24B C27B 119.2(16) . . ?
C26B C25B C24B 118.6(16) . . ?
C26B C25B H25B 120.7 . . ?
C24B C25B H25B 120.7 . . ?
C21B C26B C25B 124.2(16) . . ?
C21B C26B H26B 117.9 . . ?
C25B C26B H26B 117.9 . . ?
C28B C27B C24B 130.8(19) . . ?
C28B C27B H27B 114.6 . . ?
C24B C27B H27B 114.6 . . ?
C27B C28B H28C 120.0 . . ?
C27B C28B H28D 120.0 . . ?
H28C C28B H28D 120.0 . . ?
O1B B1B O2B 126.1(15) . . ?
O1B B1B C13B 119.0(16) . . ?
O2B B1B C13B 114.6(13) . . ?
O3B B2B O2B 124.1(13) . . ?
O3B B2B C21B 120.7(13) . . ?
O2B B2B C21B 114.7(13) . . ?
Cl1 C1 Cl2 113.6(13) . . ?
Cl1 C1 H1C 108.8 . . ?
Cl2 C1 H1C 108.8 . . ?
Cl1 C1 H1D 108.8 . . ?
Cl2 C1 H1D 108.8 . . ?
H1C C1 H1D 107.7 . . ?

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
C5A N1A C1A C2A 6(3) . . . . ?
Au1A N1A C1A C2A -171.2(11) . . . . ?
N1A C1A C2A C3A -10(2) . . . . ?
C1A C2A C3A C4A 7(3) . . . . ?
C2A C3A C4A C5A 0(3) . . . . ?
C1A N1A C5A C4A 2(3) . . . . ?
Au1A N1A C5A C4A 179.1(14) . . . . ?
C1A N1A C5A C6A 177.7(15) . . . . ?
Au1A N1A C5A C6A -5(2) . . . . ?
C3A C4A C5A N1A -5(3) . . . . ?
C3A C4A C5A C6A 179.4(16) . . . . ?
N1A C5A C6A C7A -177.8(18) . . . . ?
C4A C5A C6A C7A -2(3) . . . . ?
N1A C5A C6A C11A 4(2) . . . . ?
C4A C5A C6A C11A 179.6(15) . . . . ?
C11A C6A C7A C8A -3(3) . . . . ?
C5A C6A C7A C8A 179.0(17) . . . . ?
C6A C7A C8A C9A -1(3) . . . . ?
C7A C8A C9A C10A 3(3) . . . . ?
C7A C8A C9A C12A -179.3(17) . . . . ?
C8A C9A C10A C11A -3(3) . . . . ?
C12A C9A C10A C11A -179.8(17) . . . . ?
C9A C10A C11A C6A -1(2) . . . . ?
C9A C10A C11A Au1A -177.8(14) . . . . ?
C7A C6A C11A C10A 3(2) . . . . ?
C5A C6A C11A C10A -178.0(14) . . . . ?
C7A C6A C11A Au1A -179.0(14) . . . . ?
C5A C6A C11A Au1A -0.5(18) . . . . ?
C18A C13A C14A C15A -1(3) . . . . ?
B1A C13A C14A C15A 173.9(17) . . . . ?
C13A C14A C15A C16A -1(3) . . . . ?
C14A C15A C16A C17A 1(3) . . . . ?
C14A C15A C16A C19A 179.8(18) . . . . ?
C15A C16A C17A C18A 1(3) . . . . ?
C19A C16A C17A C18A -178.0(18) . . . . ?
C16A C17A C18A C13A -3(3) . . . . ?
C14A C13A C18A C17A 3(3) . . . . ?
B1A C13A C18A C17A -172.2(17) . . . . ?
C15A C16A C19A C20A -149(2) . . . . ?
C17A C16A C19A C20A 30(3) . . . . ?
C26A C21A C22A C23A 1(3) . . . . ?
B2A C21A C22A C23A 178.6(17) . . . . ?
C21A C22A C23A C24A -5(3) . . . . ?
C22A C23A C24A C25A 7(3) . . . . ?
C22A C23A C24A C27A -172.7(18) . . . . ?
C23A C24A C25A C26A -6(3) . . . . ?
C27A C24A C25A C26A 174(2) . . . . ?
C24A C25A C26A C21A 2(3) . . . . ?
C22A C21A C26A C25A 0(3) . . . . ?
B2A C21A C26A C25A -178(2) . . . . ?
C25A C24A C27A C28A -6(4) . . . . ?
C23A C24A C27A C28A 174(2) . . . . ?
B2A O2A B1A O1A -9(3) . . . . ?
B2A O2A B1A C13A 171.8(18) . . . . ?
Au1A O1A B1A O2A -7(2) . . . . ?
Au1A O1A B1A C13A 172.2(12) . . . . ?
C14A C13A B1A O2A 176.0(17) . . . . ?
C18A C13A B1A O2A -9(3) . . . . ?
C14A C13A B1A O1A -3(3) . . . . ?
C18A C13A B1A O1A 172.1(17) . . . . ?
B1A O2A B2A O3A 7(3) . . . . ?
B1A O2A B2A C21A -170.5(17) . . . . ?
Au1A O3A B2A O2A 11(3) . . . . ?
Au1A O3A B2A C21A -171.3(12) . . . . ?
C22A C21A B2A O2A -177.6(17) . . . . ?
C26A C21A B2A O2A 0(3) . . . . ?
C22A C21A B2A O3A 4(3) . . . . ?
C26A C21A B2A O3A -178.2(18) . . . . ?
C5B N1B C1B C2B -3(3) . . . . ?
Au1B N1B C1B C2B 176.3(14) . . . . ?
N1B C1B C2B C3B 4(3) . . . . ?
C1B C2B C3B C4B -1(3) . . . . ?
C2B C3B C4B C5B -4(4) . . . . ?
C3B C4B C5B C6B 180(2) . . . . ?
C3B C4B C5B N1B 6(3) . . . . ?
C1B N1B C5B C4B -2(2) . . . . ?
Au1B N1B C5B C4B 178.5(13) . . . . ?
C1B N1B C5B C6B -178.0(16) . . . . ?
Au1B N1B C5B C6B 2.9(18) . . . . ?
C4B C5B C6B C11B -179(2) . . . . ?
N1B C5B C6B C11B -5(2) . . . . ?
C4B C5B C6B C7B 3(3) . . . . ?
N1B C5B C6B C7B 177.0(17) . . . . ?
C11B C6B C7B C8B 0(3) . . . . ?
C5B C6B C7B C8B 178.6(18) . . . . ?
C6B C7B C8B C9B 1(3) . . . . ?
C7B C8B C9B C10B -1(3) . . . . ?
C7B C8B C9B C12B -177.1(19) . . . . ?
C8B C9B C10B C11B -1(3) . . . . ?
C12B C9B C10B C11B 176.0(17) . . . . ?
C9B C10B C11B C6B 2(3) . . . . ?
C9B C10B C11B Au1B 177.2(14) . . . . ?
C5B C6B C11B C10B -179.9(19) . . . . ?
C7B C6B C11B C10B -2(3) . . . . ?
C5B C6B C11B Au1B 4(2) . . . . ?
C7B C6B C11B Au1B -177.7(14) . . . . ?
C18B C13B C14B C15B -1(3) . . . . ?
B1B C13B C14B C15B 174.8(18) . . . . ?
C13B C14B C15B C16B 0(3) . . . . ?
C14B C15B C16B C17B 0(3) . . . . ?
C14B C15B C16B C19B 179.5(18) . . . . ?
C15B C16B C17B C18B 1(3) . . . . ?
C19B C16B C17B C18B -178.4(19) . . . . ?
C14B C13B C18B C17B 2(3) . . . . ?
B1B C13B C18B C17B -173.7(19) . . . . ?
C16B C17B C18B C13B -2(3) . . . . ?
C17B C16B C19B C20B 34(3) . . . . ?
C15B C16B C19B C20B -146(2) . . . . ?
C26B C21B C22B C23B 1(3) . . . . ?
B2B C21B C22B C23B 178.6(19) . . . . ?
C21B C22B C23B C24B -2(3) . . . . ?
C22B C23B C24B C25B 0(3) . . . . ?
C22B C23B C24B C27B 178(2) . . . . ?
C23B C24B C25B C26B 1(3) . . . . ?
C27B C24B C25B C26B -177(2) . . . . ?
C22B C21B C26B C25B 1(3) . . . . ?
B2B C21B C26B C25B -177(2) . . . . ?
C24B C25B C26B C21B -2(4) . . . . ?
C23B C24B C27B C28B 172(3) . . . . ?
C25B C24B C27B C28B -10(4) . . . . ?
Au1B O1B B1B O2B -12(3) . . . . ?
Au1B O1B B1B C13B 175.3(12) . . . . ?
B2B O2B B1B O1B -8(3) . . . . ?
B2B O2B B1B C13B 164.8(18) . . . . ?
C18B C13B B1B O1B 166.1(19) . . . . ?
C14B C13B B1B O1B -9(3) . . . . ?
C18B C13B B1B O2B -8(3) . . . . ?
C14B C13B B1B O2B 177.0(17) . . . . ?
Au1B O3B B2B O2B -3(3) . . . . ?
Au1B O3B B2B C21B -173.9(15) . . . . ?
B1B O2B B2B O3B 17(3) . . . . ?
B1B O2B B2B C21B -171.1(17) . . . . ?
C26B C21B B2B O3B 179(2) . . . . ?
C22B C21B B2B O3B 2(3) . . . . ?
C26B C21B B2B O2B 7(3) . . . . ?
C22B C21B B2B O2B -169.9(18) . . . . ?

_refine_diff_density_max         7.085
_refine_diff_density_min         -3.242
_refine_diff_density_rms         0.289

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Prosp14mz012_0m
_database_code_depnum_ccdc_archive 'CCDC 1408494'
_audit_update_record             
;
2015-06-23 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H50 Au2 B4 Cl2 N2 O10'
_chemical_formula_weight         1431.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6237(4)
_cell_length_b                   11.2419(5)
_cell_length_c                   14.8115(7)
_cell_angle_alpha                73.806(2)
_cell_angle_beta                 85.564(2)
_cell_angle_gamma                72.674(2)
_cell_volume                     1316.36(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      3.1070
_cell_measurement_theta_max      66.4741

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    11.774
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'Apex2 v2014.1-0 (Bruker, 2014)'

_exptl_special_details           
;
A methylene chloride molecule is disordered across an inversion center. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS Prospector CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20434
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         66.777
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             4577
_reflns_number_gt                4156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2014.1-0 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+2.0845P] 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_number_reflns         4577
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2043(4) 0.3187(3) -0.2521(2) 0.0209(7) Uani 1 1 d . . . . .
C2 C 0.2828(4) 0.3946(3) -0.2242(2) 0.0247(7) Uani 1 1 d . . . . .
H2 H 0.3268 0.3667 -0.1624 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2986(4) 0.5092(3) -0.2839(2) 0.0245(7) Uani 1 1 d . . . . .
H3 H 0.3521 0.5591 -0.2625 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2367(4) 0.5518(3) -0.3749(2) 0.0228(7) Uani 1 1 d . . . . .
C5 C 0.1583(5) 0.4772(4) -0.4041(2) 0.0304(8) Uani 1 1 d . . . . .
H5 H 0.1151 0.5051 -0.4660 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1425(4) 0.3631(3) -0.3439(2) 0.0292(8) Uani 1 1 d . . . . .
H6 H 0.0885 0.3136 -0.3653 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2481(4) 0.6757(4) -0.4406(2) 0.0293(8) Uani 1 1 d . . . . .
C8 C 0.3366(5) 0.7541(4) -0.4094(3) 0.0328(8) Uani 1 1 d . . . . .
H8A H 0.3440 0.8276 -0.4621 0.049 Uiso 1 1 calc R U . . .
H8B H 0.4461 0.6998 -0.3880 0.049 Uiso 1 1 calc R U . . .
H8C H 0.2773 0.7860 -0.3577 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0281(4) -0.0723(3) -0.2342(2) 0.0215(7) Uani 1 1 d . . . . .
C10 C -0.0213(4) -0.0090(3) -0.3273(2) 0.0234(7) Uani 1 1 d . . . . .
H10 H -0.0052 0.0732 -0.3558 0.028 Uiso 1 1 calc R U . . .
C11 C -0.0938(4) -0.0642(3) -0.3792(2) 0.0255(7) Uani 1 1 d . . . . .
H11 H -0.1252 -0.0201 -0.4426 0.031 Uiso 1 1 calc R U . . .
C12 C -0.1204(4) -0.1843(3) -0.3382(2) 0.0244(7) Uani 1 1 d . . . . .
C13 C -0.0700(4) -0.2489(3) -0.2458(3) 0.0281(8) Uani 1 1 d . . . . .
H13 H -0.0860 -0.3312 -0.2172 0.034 Uiso 1 1 calc R U . . .
C14 C 0.0030(4) -0.1935(3) -0.1958(2) 0.0266(7) Uani 1 1 d . . . . .
H14 H 0.0374 -0.2392 -0.1330 0.032 Uiso 1 1 calc R U . . .
C15 C -0.2095(4) -0.2431(4) -0.3880(3) 0.0301(8) Uani 1 1 d . . . . .
C16 C -0.2675(5) -0.1710(5) -0.4872(3) 0.0435(10) Uani 1 1 d . . . . .
H16A H -0.1748 -0.1565 -0.5267 0.065 Uiso 1 1 calc R U . . .
H16B H -0.3463 -0.0876 -0.4874 0.065 Uiso 1 1 calc R U . . .
H16C H -0.3192 -0.2222 -0.5120 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2043(4) -0.2581(3) 0.1081(2) 0.0274(8) Uani 1 1 d . . . . .
H17 H 0.1606 -0.2574 0.0509 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2121(5) -0.3603(3) 0.1861(3) 0.0321(8) Uani 1 1 d . . . . .
H18 H 0.1768 -0.4313 0.1825 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2715(4) -0.3594(3) 0.2699(3) 0.0313(8) Uani 1 1 d . . . . .
H19 H 0.2746 -0.4285 0.3247 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3267(4) -0.2563(3) 0.2733(2) 0.0293(8) Uani 1 1 d . . . . .
H20 H 0.3673 -0.2542 0.3305 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3217(4) -0.1567(3) 0.1923(2) 0.0245(7) Uani 1 1 d . . . . .
C22 C 0.3781(4) -0.0434(3) 0.1834(2) 0.0231(7) Uani 1 1 d . . . . .
C23 C 0.4556(4) -0.0228(3) 0.2544(2) 0.0272(7) Uani 1 1 d . . . . .
H23 H 0.4742 -0.0842 0.3142 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5052(4) 0.0874(4) 0.2373(2) 0.0286(8) Uani 1 1 d . . . . .
H24 H 0.5585 0.1009 0.2857 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4786(4) 0.1794(3) 0.1501(3) 0.0272(8) Uani 1 1 d . . . . .
C26 C 0.4037(4) 0.1575(3) 0.0793(2) 0.0227(7) Uani 1 1 d . . . . .
H26 H 0.3871 0.2182 0.0191 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3531(4) 0.0482(3) 0.0956(2) 0.0200(7) Uani 1 1 d . . . . .
C28 C 0.5328(5) 0.3001(4) 0.1339(3) 0.0344(8) Uani 1 1 d . . . . .
H28A H 0.5258 0.3450 0.0667 0.052 Uiso 1 1 calc R U . . .
H28B H 0.6454 0.2759 0.1555 0.052 Uiso 1 1 calc R U . . .
H28C H 0.4624 0.3575 0.1690 0.052 Uiso 1 1 calc R U . . .
B1 B 0.1883(4) 0.1880(4) -0.1825(3) 0.0213(8) Uani 1 1 d . . . . .
B2 B 0.1010(4) -0.0077(4) -0.1722(3) 0.0218(8) Uani 1 1 d . . . . .
N1 N 0.2582(3) -0.1587(3) 0.11200(19) 0.0222(6) Uani 1 1 d . . . . .
O1 O 0.2358(3) 0.1633(2) -0.09327(15) 0.0224(5) Uani 1 1 d . . . . .
O2 O 0.1249(3) 0.1118(2) -0.21870(15) 0.0220(5) Uani 1 1 d . . . . .
O3 O 0.1322(3) -0.0678(2) -0.08186(16) 0.0234(5) Uani 1 1 d . . . . .
O4 O 0.1836(4) 0.7155(3) -0.51856(18) 0.0437(7) Uani 1 1 d . . . . .
O5 O -0.2393(3) -0.3437(3) -0.3492(2) 0.0422(7) Uani 1 1 d . . . . .
Au1 Au 0.24248(2) -0.00031(2) 0.00301(2) 0.01848(6) Uani 1 1 d . . . . .
C29 C 0.0599(11) 0.4331(10) -0.0332(7) 0.052(2) Uani 0.5 1 d . . P A -1
H29A H 0.0927 0.3403 0.0015 0.063 Uiso 0.5 1 calc R U P A -1
H29B H 0.0626 0.4386 -0.1011 0.063 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.2007(7) 0.5034(5) -0.0103(4) 0.0638(14) Uani 0.5 1 d . . P A -1
Cl2 Cl -0.1387(6) 0.5026(6) -0.0028(4) 0.0597(15) Uani 0.5 1 d . . P A -1


_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
C1 C2 1.393(5) . ?
C1 C6 1.399(5) . ?
C1 B1 1.580(5) . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 C7 1.486(5) . ?
C5 C6 1.381(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O4 1.227(5) . ?
C7 C8 1.502(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.396(5) . ?
C9 C10 1.398(5) . ?
C9 B2 1.581(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(5) . ?
C12 C15 1.494(5) . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O5 1.210(5) . ?
C15 C16 1.508(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N1 1.348(4) . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 N1 1.357(5) . ?
C21 C22 1.463(5) . ?
C22 C23 1.394(5) . ?
C22 C27 1.401(5) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 C28 1.515(5) . ?
C26 C27 1.377(5) . ?
C26 H26 0.9500 . ?
C27 Au1 2.004(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
B1 O1 1.343(5) . ?
B1 O2 1.379(4) . ?
B2 O3 1.327(5) . ?
B2 O2 1.396(4) . ?
N1 Au1 2.020(3) . ?
O1 Au1 1.976(2) . ?
O3 Au1 2.051(2) . ?
C29 Cl1 1.731(10) . ?
C29 Cl2 1.739(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?

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
C2 C1 C6 117.0(3) . . ?
C2 C1 B1 120.8(3) . . ?
C6 C1 B1 122.1(3) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C7 122.1(3) . . ?
C5 C4 C7 119.3(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
O4 C7 C4 121.0(3) . . ?
O4 C7 C8 120.1(3) . . ?
C4 C7 C8 119.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.2(3) . . ?
C14 C9 B2 120.7(3) . . ?
C10 C9 B2 122.0(3) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 C15 118.5(3) . . ?
C11 C12 C15 122.4(3) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 122.3(3) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
O5 C15 C12 121.3(4) . . ?
O5 C15 C16 120.5(3) . . ?
C12 C15 C16 118.2(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 120.5(3) . . ?
N1 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N1 C21 C20 119.7(3) . . ?
N1 C21 C22 114.1(3) . . ?
C20 C21 C22 126.2(3) . . ?
C23 C22 C27 119.0(3) . . ?
C23 C22 C21 124.9(3) . . ?
C27 C22 C21 116.1(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 C28 121.1(3) . . ?
C24 C25 C28 120.0(3) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 120.8(3) . . ?
C26 C27 Au1 126.3(2) . . ?
C22 C27 Au1 112.9(2) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 B1 O2 126.5(3) . . ?
O1 B1 C1 116.4(3) . . ?
O2 B1 C1 117.1(3) . . ?
O3 B2 O2 125.3(3) . . ?
O3 B2 C9 119.1(3) . . ?
O2 B2 C9 115.6(3) . . ?
C17 N1 C21 121.3(3) . . ?
C17 N1 Au1 123.5(2) . . ?
C21 N1 Au1 115.2(2) . . ?
B1 O1 Au1 123.2(2) . . ?
B1 O2 B2 127.9(3) . . ?
B2 O3 Au1 122.5(2) . . ?
O1 Au1 C27 91.74(11) . . ?
O1 Au1 N1 173.33(10) . . ?
C27 Au1 N1 81.68(12) . . ?
O1 Au1 O3 94.08(9) . . ?
C27 Au1 O3 174.16(11) . . ?
N1 Au1 O3 92.52(10) . . ?
Cl1 C29 Cl2 114.7(6) . . ?
Cl1 C29 H29A 108.6 . . ?
Cl2 C29 H29A 108.6 . . ?
Cl1 C29 H29B 108.6 . . ?
Cl2 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?

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
C6 C1 C2 C3 0.5(5) . . . . ?
B1 C1 C2 C3 179.9(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C2 C3 C4 C7 178.8(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C7 C4 C5 C6 -178.6(3) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
B1 C1 C6 C5 -179.7(3) . . . . ?
C3 C4 C7 O4 -175.3(3) . . . . ?
C5 C4 C7 O4 3.1(5) . . . . ?
C3 C4 C7 C8 3.1(5) . . . . ?
C5 C4 C7 C8 -178.5(3) . . . . ?
C14 C9 C10 C11 0.5(5) . . . . ?
B2 C9 C10 C11 -176.3(3) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C11 C12 C13 -1.5(5) . . . . ?
C10 C11 C12 C15 175.0(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C15 C12 C13 C14 -175.8(3) . . . . ?
C12 C13 C14 C9 0.5(5) . . . . ?
C10 C9 C14 C13 -1.2(5) . . . . ?
B2 C9 C14 C13 175.7(3) . . . . ?
C13 C12 C15 O5 0.9(5) . . . . ?
C11 C12 C15 O5 -175.7(3) . . . . ?
C13 C12 C15 C16 178.4(3) . . . . ?
C11 C12 C15 C16 1.9(5) . . . . ?
N1 C17 C18 C19 1.8(5) . . . . ?
C17 C18 C19 C20 -1.7(5) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C19 C20 C21 N1 2.3(5) . . . . ?
C19 C20 C21 C22 -178.5(3) . . . . ?
N1 C21 C22 C23 -176.4(3) . . . . ?
C20 C21 C22 C23 4.4(5) . . . . ?
N1 C21 C22 C27 2.4(4) . . . . ?
C20 C21 C22 C27 -176.8(3) . . . . ?
C27 C22 C23 C24 0.4(5) . . . . ?
C21 C22 C23 C24 179.2(3) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -1.3(5) . . . . ?
C23 C24 C25 C28 179.3(3) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C28 C25 C26 C27 -179.1(3) . . . . ?
C25 C26 C27 C22 -0.8(5) . . . . ?
C25 C26 C27 Au1 179.8(2) . . . . ?
C23 C22 C27 C26 -0.2(5) . . . . ?
C21 C22 C27 C26 -179.1(3) . . . . ?
C23 C22 C27 Au1 179.3(2) . . . . ?
C21 C22 C27 Au1 0.4(4) . . . . ?
C2 C1 B1 O1 7.9(4) . . . . ?
C6 C1 B1 O1 -172.7(3) . . . . ?
C2 C1 B1 O2 -173.1(3) . . . . ?
C6 C1 B1 O2 6.4(5) . . . . ?
C14 C9 B2 O3 -2.7(5) . . . . ?
C10 C9 B2 O3 174.0(3) . . . . ?
C14 C9 B2 O2 178.3(3) . . . . ?
C10 C9 B2 O2 -4.9(4) . . . . ?
C18 C17 N1 C21 0.2(5) . . . . ?
C18 C17 N1 Au1 -177.1(3) . . . . ?
C20 C21 N1 C17 -2.3(5) . . . . ?
C22 C21 N1 C17 178.5(3) . . . . ?
C20 C21 N1 Au1 175.2(2) . . . . ?
C22 C21 N1 Au1 -4.1(3) . . . . ?
O2 B1 O1 Au1 6.0(5) . . . . ?
C1 B1 O1 Au1 -175.04(19) . . . . ?
O1 B1 O2 B2 -2.1(5) . . . . ?
C1 B1 O2 B2 178.9(3) . . . . ?
O3 B2 O2 B1 2.2(5) . . . . ?
C9 B2 O2 B1 -179.0(3) . . . . ?
O2 B2 O3 Au1 -5.9(4) . . . . ?
C9 B2 O3 Au1 175.3(2) . . . . ?

_refine_diff_density_max         1.029
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.091

_shelxl_version_number           2013-4

