# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ah154
_database_code_depnum_ccdc_archive 'CCDC 1528862'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_date             2015-12-09T08:20:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C34 H34 Au F18 N10 P3'
_chemical_formula_moiety         'C30 H28 Au N8, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_weight         1214.59

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.50080(10)
_cell_length_b                   15.6009(2)
_cell_length_c                   21.6100(3)
_cell_angle_alpha                95.6460(10)
_cell_angle_beta                 96.1970(10)
_cell_angle_gamma                94.6830(10)
_cell_volume                     3155.08(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30556
_cell_measurement_theta_min      1.702
_cell_measurement_theta_max      30.052

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.191
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_F_000             1782
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.1603
0 -1 3 0.0567
0 -1 -2 0.1569
1 1 -1 0.1592
0 1 2 0.09
-1 2 2 0.0926
-12 -7 9 0.1058
0 0 -1 0.1638
-5 3 3 0.0946
1 -1 -2 0.1408
0 -1 1 0.031


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
     CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_absorpt_correction_T_min  0.74073
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0410364
_diffrn_orient_matrix_ub_12      -0.032497
_diffrn_orient_matrix_ub_13      -0.0118693
_diffrn_orient_matrix_ub_21      0.0475632
_diffrn_orient_matrix_ub_22      0.0070774
_diffrn_orient_matrix_ub_23      0.0280386
_diffrn_orient_matrix_ub_31      -0.0417441
_diffrn_orient_matrix_ub_32      -0.0316145
_diffrn_orient_matrix_ub_33      0.0132628
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_number            71746
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.708
_diffrn_reflns_theta_max         30.066
_diffrn_reflns_theta_full        30
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             18510
_reflns_number_gt                16459
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
The largest peak is 0.72 Angstroms from Au1; the deepest hole is 0.77 
Angstroms from Au1.


;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.9552P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18510
_refine_ls_number_parameters     971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.804
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.121

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.48361(2) 0.32654(2) 0.83545(2) 0.01254(2) Uani 1 d . .
Au2 Au 0.5 0 0.5 0.01299(3) Uani 1 d . .
C11 C 0.3124(2) 0.34368(13) 0.77263(10) 0.0146(4) Uani 1 d . .
N12 N 0.19732(18) 0.28510(11) 0.76010(8) 0.0153(3) Uani 1 d . .
C13 C 0.0866(2) 0.31749(15) 0.72571(10) 0.0189(4) Uani 1 d . .
H13 H -0.0054 0.289 0.7121 0.023 Uiso 1 calc . .
C14 C 0.1357(2) 0.39772(15) 0.71550(10) 0.0188(4) Uani 1 d . .
H14 H 0.0848 0.4368 0.6928 0.023 Uiso 1 calc . .
N15 N 0.27433(18) 0.41278(11) 0.74427(8) 0.0151(3) Uani 1 d . .
C1 C 0.1977(2) 0.19861(13) 0.77962(10) 0.0181(4) Uani 1 d . .
H1A H 0.1044 0.1654 0.7659 0.022 Uiso 1 calc . .
H1B H 0.272 0.1676 0.7606 0.022 Uiso 1 calc . .
C21 C 0.3927(2) 0.47896(14) 0.66464(11) 0.0193(4) Uani 1 d . .
C22 C 0.4681(2) 0.41253(14) 0.63907(10) 0.0187(4) Uani 1 d . .
C23 C 0.4656(2) 0.39791(15) 0.57458(11) 0.0230(5) Uani 1 d . .
H23 H 0.5153 0.3527 0.5572 0.028 Uiso 1 calc . .
C24 C 0.3916(3) 0.44812(17) 0.53485(12) 0.0279(5) Uani 1 d . .
H24 H 0.3861 0.4351 0.4907 0.033 Uiso 1 calc . .
C25 C 0.3262(2) 0.51695(17) 0.56013(12) 0.0284(5) Uani 1 d . .
H25 H 0.2812 0.5541 0.5335 0.034 Uiso 1 calc . .
C26 C 0.3263(2) 0.53189(16) 0.62486(11) 0.0238(5) Uani 1 d . .
H26 H 0.2802 0.579 0.642 0.029 Uiso 1 calc . .
C2 C 0.3660(2) 0.48951(13) 0.73303(10) 0.0170(4) Uani 1 d . .
H2A H 0.4572 0.4941 0.7606 0.02 Uiso 1 calc . .
H2B H 0.3184 0.5427 0.7421 0.02 Uiso 1 calc . .
C31 C 0.6277(2) 0.39738(13) 0.79201(10) 0.0150(4) Uani 1 d . .
N32 N 0.64177(18) 0.40097(11) 0.73160(8) 0.0151(3) Uani 1 d . .
C33 C 0.7569(2) 0.45892(14) 0.72510(11) 0.0200(4) Uani 1 d . .
H33 H 0.7882 0.4738 0.6869 0.024 Uiso 1 calc . .
C34 C 0.8156(2) 0.49001(14) 0.78351(11) 0.0205(4) Uani 1 d . .
H34 H 0.8968 0.5306 0.7945 0.025 Uiso 1 calc . .
N35 N 0.73444(18) 0.45116(11) 0.82429(8) 0.0159(3) Uani 1 d . .
C3 C 0.5490(2) 0.35374(14) 0.67837(10) 0.0177(4) Uani 1 d . .
H3A H 0.4802 0.3126 0.6942 0.021 Uiso 1 calc . .
H3B H 0.6075 0.3198 0.6517 0.021 Uiso 1 calc . .
C41 C 0.6552(2) 0.31271(13) 0.89866(9) 0.0140(4) Uani 1 d . .
N42 N 0.76447(18) 0.37556(11) 0.91280(8) 0.0154(3) Uani 1 d . .
C43 C 0.8765(2) 0.34641(14) 0.94859(10) 0.0178(4) Uani 1 d . .
H43 H 0.9656 0.3777 0.9638 0.021 Uiso 1 calc . .
C44 C 0.8335(2) 0.26448(14) 0.95743(10) 0.0179(4) Uani 1 d . .
H44 H 0.8868 0.2268 0.9805 0.021 Uiso 1 calc . .
N45 N 0.69760(18) 0.24522(11) 0.92679(8) 0.0147(3) Uani 1 d . .
C4 C 0.7598(2) 0.46151(13) 0.89232(10) 0.0177(4) Uani 1 d . .
H4A H 0.6825 0.491 0.9101 0.021 Uiso 1 calc . .
H4B H 0.851 0.4968 0.9065 0.021 Uiso 1 calc . .
C51 C 0.5736(2) 0.15310(14) 0.99534(10) 0.0165(4) Uani 1 d . .
C52 C 0.4866(2) 0.20891(14) 1.02549(10) 0.0171(4) Uani 1 d . .
C53 C 0.4470(2) 0.19174(15) 1.08352(10) 0.0216(4) Uani 1 d . .
H53 H 0.3874 0.2286 1.1039 0.026 Uiso 1 calc . .
C54 C 0.4934(3) 0.12123(16) 1.11206(11) 0.0256(5) Uani 1 d . .
H54 H 0.4641 0.1097 1.1513 0.031 Uiso 1 calc . .
C55 C 0.5817(3) 0.06816(15) 1.08345(11) 0.0245(5) Uani 1 d . .
H55 H 0.6155 0.021 1.1035 0.029 Uiso 1 calc . .
C56 C 0.6216(2) 0.08385(14) 1.02509(11) 0.0201(4) Uani 1 d . .
H56 H 0.6821 0.0469 1.0054 0.024 Uiso 1 calc . .
C5 C 0.6141(2) 0.16190(13) 0.93021(10) 0.0163(4) Uani 1 d . .
H5A H 0.6706 0.1138 0.9178 0.02 Uiso 1 calc . .
H5B H 0.5267 0.1572 0.9002 0.02 Uiso 1 calc . .
C61 C 0.3395(2) 0.25590(13) 0.87934(10) 0.0150(4) Uani 1 d . .
N62 N 0.32570(18) 0.25005(11) 0.93998(8) 0.0156(3) Uani 1 d . .
C63 C 0.2041(2) 0.19770(14) 0.94579(11) 0.0190(4) Uani 1 d . .
H63 H 0.1714 0.1834 0.9838 0.023 Uiso 1 calc . .
C64 C 0.1407(2) 0.17079(14) 0.88760(11) 0.0196(4) Uani 1 d . .
H64 H 0.0547 0.1344 0.8765 0.024 Uiso 1 calc . .
N65 N 0.22610(18) 0.20696(11) 0.84727(8) 0.0160(3) Uani 1 d . .
C6 C 0.4259(2) 0.28384(14) 0.99550(10) 0.0164(4) Uani 1 d . .
H6A H 0.3761 0.3181 1.0259 0.02 Uiso 1 calc . .
H6B H 0.5038 0.3222 0.9831 0.02 Uiso 1 calc . .
C71 C 0.3433(2) 0.03544(13) 0.43734(10) 0.0146(4) Uani 1 d . .
N72 N 0.22917(19) -0.01953(12) 0.41392(8) 0.0163(3) Uani 1 d . .
C73 C 0.1309(2) 0.02110(15) 0.37859(10) 0.0194(4) Uani 1 d . .
H73 H 0.0416 -0.0038 0.3577 0.023 Uiso 1 calc . .
C74 C 0.1872(2) 0.10374(14) 0.37958(10) 0.0187(4) Uani 1 d . .
H74 H 0.1451 0.1482 0.3592 0.022 Uiso 1 calc . .
N75 N 0.31785(18) 0.11129(11) 0.41580(8) 0.0156(3) Uani 1 d . .
C7 C 0.2175(2) -0.10957(14) 0.42658(10) 0.0190(4) Uani 1 d . .
H7A H 0.1254 -0.1392 0.4064 0.023 Uiso 1 calc . .
H7B H 0.295 -0.1397 0.4096 0.023 Uiso 1 calc . .
C81 C 0.4649(2) 0.20947(14) 0.36108(10) 0.0181(4) Uani 1 d . .
C82 C 0.5475(2) 0.15378(14) 0.32751(10) 0.0179(4) Uani 1 d . .
C83 C 0.5924(2) 0.17738(16) 0.27221(11) 0.0226(5) Uani 1 d . .
H83 H 0.6505 0.1413 0.2502 0.027 Uiso 1 calc . .
C84 C 0.5544(3) 0.25270(16) 0.24812(11) 0.0263(5) Uani 1 d . .
H84 H 0.587 0.268 0.2103 0.032 Uiso 1 calc . .
C85 C 0.4692(3) 0.30500(16) 0.27948(12) 0.0268(5) Uani 1 d . .
H85 H 0.4397 0.3554 0.2625 0.032 Uiso 1 calc . .
C86 C 0.4264(2) 0.28377(15) 0.33607(11) 0.0229(5) Uani 1 d . .
H86 H 0.3697 0.3209 0.358 0.027 Uiso 1 calc . .
C8 C 0.4139(2) 0.19173(13) 0.42272(10) 0.0181(4) Uani 1 d . .
H8A H 0.4968 0.1867 0.4537 0.022 Uiso 1 calc . .
H8B H 0.3633 0.2408 0.4387 0.022 Uiso 1 calc . .
C91 C 0.6593(2) 0.07377(13) 0.46729(10) 0.0157(4) Uani 1 d . .
N92 N 0.68624(18) 0.08932(11) 0.40974(8) 0.0162(3) Uani 1 d . .
C93 C 0.8173(2) 0.13628(14) 0.41237(11) 0.0196(4) Uani 1 d . .
H93 H 0.8602 0.1556 0.3779 0.024 Uiso 1 calc . .
C94 C 0.8724(2) 0.14946(14) 0.47292(11) 0.0202(4) Uani 1 d . .
H94 H 0.962 0.179 0.4895 0.024 Uiso 1 calc . .
N95 N 0.77280(19) 0.11145(11) 0.50616(8) 0.0166(4) Uani 1 d . .
C9 C 0.5922(2) 0.07041(14) 0.35045(10) 0.0170(4) Uani 1 d . .
H9A H 0.5069 0.0328 0.3568 0.02 Uiso 1 calc . .
H9B H 0.6425 0.0392 0.3187 0.02 Uiso 1 calc . .
P1 P 0.24288(6) 0.50750(4) 0.91341(3) 0.01870(11) Uani 1 d . .
F11 F 0.17979(16) 0.41312(9) 0.88156(7) 0.0300(3) Uani 1 d . .
F12 F 0.30460(15) 0.60179(10) 0.94496(7) 0.0324(4) Uani 1 d . .
F13 F 0.3099(8) 0.4703(3) 0.9743(2) 0.0442(12) Uani 0.75(2) d A 1
F14 F 0.1780(6) 0.5456(4) 0.8515(3) 0.0382(11) Uani 0.75(2) d A 1
F15 F 0.3890(5) 0.4975(3) 0.8828(2) 0.0310(10) Uani 0.75(2) d A 1
F16 F 0.0982(7) 0.5179(4) 0.9431(3) 0.0408(15) Uani 0.75(2) d A 1
F13' F 0.234(5) 0.4652(9) 0.9781(6) 0.068(8) Uani 0.25(2) d A 2
F14' F 0.0887(18) 0.5381(13) 0.9205(17) 0.056(6) Uani 0.25(2) d A 2
F15' F 0.242(5) 0.5460(11) 0.8509(7) 0.064(8) Uani 0.25(2) d A 2
F16' F 0.3931(14) 0.4747(17) 0.9089(19) 0.067(9) Uani 0.25(2) d A 2
P2 P 0.72687(6) 0.14059(4) 0.75459(3) 0.01959(11) Uani 1 d . .
F21 F 0.86983(15) 0.13007(10) 0.72206(8) 0.0329(4) Uani 1 d . .
F22 F 0.66995(16) 0.04381(10) 0.72748(8) 0.0352(4) Uani 1 d . .
F23 F 0.58381(15) 0.15145(10) 0.78695(7) 0.0316(3) Uani 1 d . .
F24 F 0.78624(19) 0.23733(10) 0.78226(9) 0.0443(5) Uani 1 d . .
F25 F 0.6533(2) 0.17404(13) 0.69322(8) 0.0494(5) Uani 1 d . .
F26 F 0.80007(18) 0.10688(11) 0.81624(7) 0.0358(4) Uani 1 d . .
P3 P 0.23698(6) 0.15582(4) 0.59383(3) 0.01851(11) Uani 1 d . .
F31 F 0.30386(15) 0.23459(11) 0.64320(8) 0.0392(4) Uani 1 d . .
F32 F 0.16658(16) 0.07690(9) 0.54460(7) 0.0301(3) Uani 1 d . .
F33 F 0.3835(4) 0.1128(3) 0.5926(2) 0.0458(10) Uani 0.5 d B 1
F34 F 0.1962(5) 0.0939(2) 0.64721(17) 0.0429(10) Uani 0.5 d B 1
F35 F 0.0887(6) 0.1953(3) 0.5987(3) 0.0412(13) Uani 0.5 d B 1
F36 F 0.2710(6) 0.2132(3) 0.5423(2) 0.0535(14) Uani 0.5 d B 1
F33' F 0.3880(4) 0.1536(3) 0.56602(18) 0.0365(9) Uani 0.5 d B 2
F34' F 0.2878(5) 0.0986(3) 0.64473(18) 0.0467(10) Uani 0.5 d B 2
F35' F 0.0888(6) 0.1622(4) 0.6200(3) 0.061(2) Uani 0.5 d B 2
F36' F 0.1892(5) 0.2164(3) 0.5398(3) 0.0517(14) Uani 0.5 d B 2
P4 P 0.98778(6) 0.65923(4) 0.66345(3) 0.02121(12) Uani 1 d . .
F41 F 1.10312(17) 0.63317(11) 0.71620(8) 0.0389(4) Uani 1 d . .
F42 F 0.86673(16) 0.64613(10) 0.70834(8) 0.0346(4) Uani 1 d . .
F43 F 0.87337(16) 0.68582(11) 0.61037(7) 0.0365(4) Uani 1 d . .
F44 F 1.10818(15) 0.67289(10) 0.61805(7) 0.0308(3) Uani 1 d . .
F45 F 1.01683(18) 0.75899(10) 0.69177(8) 0.0360(4) Uani 1 d . .
F46 F 0.95926(18) 0.55960(10) 0.63504(8) 0.0404(4) Uani 1 d . .
P5 P 0 0 0 0.01968(16) Uani 1 d . .
F51 F -0.07579(15) 0.01318(10) 0.06236(7) 0.0297(3) Uani 1 d . .
F52 F -0.14309(15) -0.05182(9) -0.03585(7) 0.0308(3) Uani 1 d . .
F53 F -0.05411(15) 0.08880(9) -0.02124(8) 0.0317(3) Uani 1 d . .
N101 N 0.8698(3) 0.68357(19) 0.90177(14) 0.0478(7) Uani 1 d . .
C101 C 0.9735(3) 0.71206(18) 0.88714(13) 0.0336(6) Uani 1 d . .
C102 C 1.1066(3) 0.74899(18) 0.86883(14) 0.0364(6) Uani 1 d . .
H10A H 1.1204 0.811 0.8833 0.055 Uiso 1 calc . .
H10B H 1.1033 0.7408 0.8231 0.055 Uiso 1 calc . .
H10C H 1.1857 0.7201 0.8877 0.055 Uiso 1 calc . .
N201 N 1.1205(3) 0.9744(2) 0.76628(16) 0.0563(8) Uani 1 d . .
C201 C 1.0171(4) 0.9432(2) 0.77920(14) 0.0404(7) Uani 1 d . .
C202 C 0.8840(3) 0.90325(19) 0.79537(14) 0.0385(7) Uani 1 d . .
H20A H 0.8041 0.9289 0.774 0.058 Uiso 1 calc . .
H20B H 0.8821 0.9129 0.8408 0.058 Uiso 1 calc . .
H20C H 0.8763 0.8409 0.7822 0.058 Uiso 1 calc . .
N301 N 0.1981(3) 0.68566(16) 0.41853(14) 0.0488(7) Uani 1 d . .
C301 C 0.1022(3) 0.65443(17) 0.43718(13) 0.0288(5) Uani 1 d . .
C302 C -0.0225(3) 0.61536(18) 0.46037(14) 0.0348(6) Uani 1 d . .
H30A H -0.0154 0.6295 0.5059 0.052 Uiso 1 calc . .
H30B H -0.0288 0.5524 0.4503 0.052 Uiso 1 calc . .
H30C H -0.1077 0.6377 0.4406 0.052 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C41 2.051(2) . ?
Au1 C31 2.052(2) . ?
Au1 C11 2.056(2) . ?
Au1 C61 2.056(2) . ?
Au2 C71 2.050(2) . ?
Au2 C71 2.050(2) 2_656 ?
Au2 C91 2.055(2) . ?
Au2 C91 2.055(2) 2_656 ?
C11 N15 1.347(3) . ?
C11 N12 1.352(3) . ?
N12 C13 1.381(3) . ?
N12 C1 1.453(3) . ?
C13 C14 1.347(3) . ?
C13 H13 0.95 . ?
C14 N15 1.386(3) . ?
C14 H14 0.95 . ?
N15 C2 1.477(3) . ?
C1 N65 1.449(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C21 C26 1.388(3) . ?
C21 C22 1.410(3) . ?
C21 C2 1.522(3) . ?
C22 C23 1.387(3) . ?
C22 C3 1.510(3) . ?
C23 C24 1.392(3) . ?
C23 H23 0.95 . ?
C24 C25 1.380(4) . ?
C24 H24 0.95 . ?
C25 C26 1.395(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C31 N32 1.333(3) . ?
C31 N35 1.346(3) . ?
N32 C33 1.389(3) . ?
N32 C3 1.467(3) . ?
C33 C34 1.350(3) . ?
C33 H33 0.95 . ?
C34 N35 1.383(3) . ?
C34 H34 0.95 . ?
N35 C4 1.455(3) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C41 N45 1.335(3) . ?
C41 N42 1.356(3) . ?
N42 C43 1.382(3) . ?
N42 C4 1.455(3) . ?
C43 C44 1.348(3) . ?
C43 H43 0.95 . ?
C44 N45 1.381(3) . ?
C44 H44 0.95 . ?
N45 C5 1.479(3) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C51 C56 1.394(3) . ?
C51 C52 1.410(3) . ?
C51 C5 1.515(3) . ?
C52 C53 1.392(3) . ?
C52 C6 1.516(3) . ?
C53 C54 1.393(3) . ?
C53 H53 0.95 . ?
C54 C55 1.377(3) . ?
C54 H54 0.95 . ?
C55 C56 1.394(3) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C61 N62 1.342(3) . ?
C61 N65 1.351(3) . ?
N62 C63 1.384(3) . ?
N62 C6 1.473(3) . ?
C63 C64 1.346(3) . ?
C63 H63 0.95 . ?
C64 N65 1.382(3) . ?
C64 H64 0.95 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C71 N75 1.344(3) . ?
C71 N72 1.346(3) . ?
N72 C73 1.376(3) . ?
N72 C7 1.455(3) . ?
C73 C74 1.352(3) . ?
C73 H73 0.95 . ?
C74 N75 1.384(3) . ?
C74 H74 0.95 . ?
N75 C8 1.475(3) . ?
C7 N95 1.450(3) 2_656 ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C81 C86 1.386(3) . ?
C81 C82 1.417(3) . ?
C81 C8 1.509(3) . ?
C82 C83 1.384(3) . ?
C82 C9 1.513(3) . ?
C83 C84 1.390(3) . ?
C83 H83 0.95 . ?
C84 C85 1.378(4) . ?
C84 H84 0.95 . ?
C85 C86 1.391(3) . ?
C85 H85 0.95 . ?
C86 H86 0.95 . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C91 N92 1.338(3) . ?
C91 N95 1.348(3) . ?
N92 C93 1.385(3) . ?
N92 C9 1.471(3) . ?
C93 C94 1.346(3) . ?
C93 H93 0.95 . ?
C94 N95 1.379(3) . ?
C94 H94 0.95 . ?
N95 C7 1.450(3) 2_656 ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
P1 F15' 1.530(16) . ?
P1 F16' 1.564(12) . ?
P1 F13 1.582(4) . ?
P1 F16 1.592(5) . ?
P1 F14' 1.596(17) . ?
P1 F12 1.5963(15) . ?
P1 F14 1.602(5) . ?
P1 F11 1.6025(15) . ?
P1 F13' 1.611(14) . ?
P1 F15 1.613(4) . ?
P2 F25 1.5860(17) . ?
P2 F26 1.5914(16) . ?
P2 F22 1.5936(16) . ?
P2 F24 1.6012(16) . ?
P2 F23 1.6077(15) . ?
P2 F21 1.6080(15) . ?
P3 F36 1.541(4) . ?
P3 F34' 1.545(4) . ?
P3 F35' 1.579(6) . ?
P3 F31 1.5874(15) . ?
P3 F35 1.592(6) . ?
P3 F33 1.596(4) . ?
P3 F32 1.5968(15) . ?
P3 F33' 1.616(3) . ?
P3 F36' 1.624(5) . ?
P3 F34 1.633(4) . ?
P4 F42 1.5960(15) . ?
P4 F44 1.5999(15) . ?
P4 F41 1.6000(17) . ?
P4 F43 1.6022(16) . ?
P4 F46 1.6044(16) . ?
P4 F45 1.6058(16) . ?
P5 F51 1.5987(14) . ?
P5 F51 1.5988(14) 2 ?
P5 F52 1.6037(14) 2 ?
P5 F52 1.6037(14) . ?
P5 F53 1.6076(13) . ?
P5 F53 1.6077(13) 2 ?
N101 C101 1.136(4) . ?
C101 C102 1.457(4) . ?
C102 H10A 0.98 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
N201 C201 1.134(4) . ?
C201 C202 1.456(4) . ?
C202 H20A 0.98 . ?
C202 H20B 0.98 . ?
C202 H20C 0.98 . ?
N301 C301 1.129(4) . ?
C301 C302 1.448(4) . ?
C302 H30A 0.98 . ?
C302 H30B 0.98 . ?
C302 H30C 0.98 . ?

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
C41 Au1 C31 84.77(8) . . ?
C41 Au1 C11 178.57(8) . . ?
C31 Au1 C11 94.52(8) . . ?
C41 Au1 C61 95.08(8) . . ?
C31 Au1 C61 179.75(8) . . ?
C11 Au1 C61 85.63(8) . . ?
C71 Au2 C71 180.00(10) . 2_656 ?
C71 Au2 C91 93.94(8) . . ?
C71 Au2 C91 86.06(8) 2_656 . ?
C71 Au2 C91 86.06(8) . 2_656 ?
C71 Au2 C91 93.94(8) 2_656 2_656 ?
C91 Au2 C91 180 . 2_656 ?
N15 C11 N12 104.74(18) . . ?
N15 C11 Au1 132.18(15) . . ?
N12 C11 Au1 122.21(15) . . ?
C11 N12 C13 111.52(18) . . ?
C11 N12 C1 122.19(18) . . ?
C13 N12 C1 126.26(18) . . ?
C14 C13 N12 105.86(19) . . ?
C14 C13 H13 127.1 . . ?
N12 C13 H13 127.1 . . ?
C13 C14 N15 107.36(19) . . ?
C13 C14 H14 126.3 . . ?
N15 C14 H14 126.3 . . ?
C11 N15 C14 110.50(18) . . ?
C11 N15 C2 128.14(18) . . ?
C14 N15 C2 120.53(18) . . ?
N65 C1 N12 107.92(17) . . ?
N65 C1 H1A 110.1 . . ?
N12 C1 H1A 110.1 . . ?
N65 C1 H1B 110.1 . . ?
N12 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C26 C21 C22 119.0(2) . . ?
C26 C21 C2 117.6(2) . . ?
C22 C21 C2 123.06(19) . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 C3 117.6(2) . . ?
C21 C22 C3 123.2(2) . . ?
C22 C23 C24 121.3(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 121.0(2) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
N15 C2 C21 107.75(17) . . ?
N15 C2 H2A 110.2 . . ?
C21 C2 H2A 110.2 . . ?
N15 C2 H2B 110.2 . . ?
C21 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N32 C31 N35 106.37(17) . . ?
N32 C31 Au1 131.30(15) . . ?
N35 C31 Au1 122.32(15) . . ?
C31 N32 C33 110.16(18) . . ?
C31 N32 C3 126.37(17) . . ?
C33 N32 C3 123.45(18) . . ?
C34 C33 N32 106.76(19) . . ?
C34 C33 H33 126.6 . . ?
N32 C33 H33 126.6 . . ?
C33 C34 N35 106.52(19) . . ?
C33 C34 H34 126.7 . . ?
N35 C34 H34 126.7 . . ?
C31 N35 C34 110.18(18) . . ?
C31 N35 C4 122.92(17) . . ?
C34 N35 C4 126.84(18) . . ?
N32 C3 C22 112.97(18) . . ?
N32 C3 H3A 109 . . ?
C22 C3 H3A 109 . . ?
N32 C3 H3B 109 . . ?
C22 C3 H3B 109 . . ?
H3A C3 H3B 107.8 . . ?
N45 C41 N42 105.38(18) . . ?
N45 C41 Au1 132.48(15) . . ?
N42 C41 Au1 121.52(15) . . ?
C41 N42 C43 110.82(18) . . ?
C41 N42 C4 123.08(18) . . ?
C43 N42 C4 126.10(17) . . ?
C44 C43 N42 105.81(18) . . ?
C44 C43 H43 127.1 . . ?
N42 C43 H43 127.1 . . ?
C43 C44 N45 107.52(19) . . ?
C43 C44 H44 126.2 . . ?
N45 C44 H44 126.2 . . ?
C41 N45 C44 110.45(17) . . ?
C41 N45 C5 127.54(18) . . ?
C44 N45 C5 121.91(18) . . ?
N35 C4 N42 107.57(17) . . ?
N35 C4 H4A 110.2 . . ?
N42 C4 H4A 110.2 . . ?
N35 C4 H4B 110.2 . . ?
N42 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C56 C51 C52 119.4(2) . . ?
C56 C51 C5 117.17(19) . . ?
C52 C51 C5 123.38(19) . . ?
C53 C52 C51 119.0(2) . . ?
C53 C52 C6 118.15(19) . . ?
C51 C52 C6 122.72(19) . . ?
C52 C53 C54 120.9(2) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 H54 120 . . ?
C53 C54 H54 120 . . ?
C54 C55 C56 119.8(2) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C51 120.7(2) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
N45 C5 C51 112.10(17) . . ?
N45 C5 H5A 109.2 . . ?
C51 C5 H5A 109.2 . . ?
N45 C5 H5B 109.2 . . ?
C51 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N62 C61 N65 105.32(17) . . ?
N62 C61 Au1 132.33(15) . . ?
N65 C61 Au1 122.22(15) . . ?
C61 N62 C63 110.31(18) . . ?
C61 N62 C6 128.73(17) . . ?
C63 N62 C6 120.67(18) . . ?
C64 C63 N62 107.39(19) . . ?
C64 C63 H63 126.3 . . ?
N62 C63 H63 126.3 . . ?
C63 C64 N65 106.00(19) . . ?
C63 C64 H64 127 . . ?
N65 C64 H64 127 . . ?
C61 N65 C64 110.98(18) . . ?
C61 N65 C1 123.02(17) . . ?
C64 N65 C1 125.93(18) . . ?
N62 C6 C52 109.33(17) . . ?
N62 C6 H6A 109.8 . . ?
C52 C6 H6A 109.8 . . ?
N62 C6 H6B 109.8 . . ?
C52 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N75 C71 N72 105.29(18) . . ?
N75 C71 Au2 132.81(15) . . ?
N72 C71 Au2 121.55(15) . . ?
C71 N72 C73 111.29(18) . . ?
C71 N72 C7 121.85(18) . . ?
C73 N72 C7 126.86(18) . . ?
C74 C73 N72 106.02(19) . . ?
C74 C73 H73 127 . . ?
N72 C73 H73 127 . . ?
C73 C74 N75 107.07(19) . . ?
C73 C74 H74 126.5 . . ?
N75 C74 H74 126.5 . . ?
C71 N75 C74 110.31(18) . . ?
C71 N75 C8 128.01(18) . . ?
C74 N75 C8 121.48(18) . . ?
N95 C7 N72 108.11(17) 2_656 . ?
N95 C7 H7A 110.1 2_656 . ?
N72 C7 H7A 110.1 . . ?
N95 C7 H7B 110.1 2_656 . ?
N72 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C86 C81 C82 118.9(2) . . ?
C86 C81 C8 117.6(2) . . ?
C82 C81 C8 123.50(19) . . ?
C83 C82 C81 118.9(2) . . ?
C83 C82 C9 118.4(2) . . ?
C81 C82 C9 122.67(19) . . ?
C82 C83 C84 121.5(2) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 H83 119.3 . . ?
C85 C84 C83 119.6(2) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C84 C85 C86 119.8(2) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C81 C86 C85 121.3(2) . . ?
C81 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
N75 C8 C81 111.17(18) . . ?
N75 C8 H8A 109.4 . . ?
C81 C8 H8A 109.4 . . ?
N75 C8 H8B 109.4 . . ?
C81 C8 H8B 109.4 . . ?
H8A C8 H8B 108 . . ?
N92 C91 N95 105.67(17) . . ?
N92 C91 Au2 132.92(16) . . ?
N95 C91 Au2 121.12(15) . . ?
C91 N92 C93 110.18(18) . . ?
C91 N92 C9 128.60(18) . . ?
C93 N92 C9 120.93(18) . . ?
C94 C93 N92 107.20(19) . . ?
C94 C93 H93 126.4 . . ?
N92 C93 H93 126.4 . . ?
C93 C94 N95 106.20(19) . . ?
C93 C94 H94 126.9 . . ?
N95 C94 H94 126.9 . . ?
C91 N95 C94 110.73(18) . . ?
C91 N95 C7 122.22(17) . 2_656 ?
C94 N95 C7 127.04(18) . 2_656 ?
N92 C9 C82 109.92(17) . . ?
N92 C9 H9A 109.7 . . ?
C82 C9 H9A 109.7 . . ?
N92 C9 H9B 109.7 . . ?
C82 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
F15' P1 F16' 92.6(8) . . ?
F13 P1 F16 90.7(2) . . ?
F15' P1 F14' 90.0(8) . . ?
F16' P1 F14' 177.3(9) . . ?
F15' P1 F12 86.0(6) . . ?
F16' P1 F12 94.1(6) . . ?
F13 P1 F12 88.1(2) . . ?
F16 P1 F12 90.3(2) . . ?
F14' P1 F12 86.8(7) . . ?
F13 P1 F14 178.9(2) . . ?
F16 P1 F14 90.3(2) . . ?
F12 P1 F14 91.6(2) . . ?
F15' P1 F11 93.9(6) . . ?
F16' P1 F11 86.3(6) . . ?
F13 P1 F11 92.3(2) . . ?
F16 P1 F11 89.4(2) . . ?
F14' P1 F11 92.8(7) . . ?
F12 P1 F11 179.56(10) . . ?
F14 P1 F11 88.1(2) . . ?
F15' P1 F13' 176.7(7) . . ?
F16' P1 F13' 89.9(8) . . ?
F14' P1 F13' 87.4(8) . . ?
F12 P1 F13' 96.0(6) . . ?
F11 P1 F13' 84.2(6) . . ?
F13 P1 F15 89.80(18) . . ?
F16 P1 F15 179.5(2) . . ?
F12 P1 F15 89.53(16) . . ?
F14 P1 F15 89.20(19) . . ?
F11 P1 F15 90.77(16) . . ?
F25 P2 F26 179.76(11) . . ?
F25 P2 F22 89.64(10) . . ?
F26 P2 F22 90.25(9) . . ?
F25 P2 F24 91.03(11) . . ?
F26 P2 F24 89.09(10) . . ?
F22 P2 F24 179.15(11) . . ?
F25 P2 F23 89.48(9) . . ?
F26 P2 F23 90.31(9) . . ?
F22 P2 F23 90.49(8) . . ?
F24 P2 F23 90.04(9) . . ?
F25 P2 F21 90.32(9) . . ?
F26 P2 F21 89.90(9) . . ?
F22 P2 F21 89.64(8) . . ?
F24 P2 F21 89.83(9) . . ?
F23 P2 F21 179.76(11) . . ?
F34' P3 F35' 91.8(3) . . ?
F36 P3 F31 87.22(19) . . ?
F34' P3 F31 85.06(17) . . ?
F35' P3 F31 89.7(2) . . ?
F36 P3 F35 91.1(3) . . ?
F31 P3 F35 86.3(2) . . ?
F36 P3 F33 92.5(3) . . ?
F31 P3 F33 93.57(15) . . ?
F35 P3 F33 176.3(3) . . ?
F36 P3 F32 93.19(18) . . ?
F34' P3 F32 95.13(16) . . ?
F35' P3 F32 89.1(2) . . ?
F31 P3 F32 178.83(9) . . ?
F35 P3 F32 92.6(2) . . ?
F33 P3 F32 87.50(15) . . ?
F34' P3 F33' 90.4(2) . . ?
F35' P3 F33' 177.4(3) . . ?
F31 P3 F33' 89.15(14) . . ?
F32 P3 F33' 92.00(14) . . ?
F34' P3 F36' 178.0(3) . . ?
F35' P3 F36' 90.1(3) . . ?
F31 P3 F36' 94.48(19) . . ?
F32 P3 F36' 85.38(18) . . ?
F33' P3 F36' 87.6(3) . . ?
F36 P3 F34 178.2(3) . . ?
F31 P3 F34 94.11(15) . . ?
F35 P3 F34 87.8(3) . . ?
F33 P3 F34 88.6(2) . . ?
F32 P3 F34 85.46(15) . . ?
F42 P4 F44 179.46(9) . . ?
F42 P4 F41 90.06(9) . . ?
F44 P4 F41 90.45(9) . . ?
F42 P4 F43 90.41(9) . . ?
F44 P4 F43 89.08(8) . . ?
F41 P4 F43 179.49(9) . . ?
F42 P4 F46 90.63(9) . . ?
F44 P4 F46 89.53(9) . . ?
F41 P4 F46 89.53(10) . . ?
F43 P4 F46 90.68(10) . . ?
F42 P4 F45 89.56(9) . . ?
F44 P4 F45 90.27(8) . . ?
F41 P4 F45 90.43(10) . . ?
F43 P4 F45 89.36(9) . . ?
F46 P4 F45 179.80(10) . . ?
F51 P5 F51 180 . 2 ?
F51 P5 F52 90.10(8) . 2 ?
F51 P5 F52 89.91(8) 2 2 ?
F51 P5 F52 89.91(8) . . ?
F51 P5 F52 90.09(8) 2 . ?
F52 P5 F52 180 2 . ?
F51 P5 F53 90.19(8) . . ?
F51 P5 F53 89.81(8) 2 . ?
F52 P5 F53 90.29(8) 2 . ?
F52 P5 F53 89.71(8) . . ?
F51 P5 F53 89.81(8) . 2 ?
F51 P5 F53 90.19(8) 2 2 ?
F52 P5 F53 89.71(8) 2 2 ?
F52 P5 F53 90.29(8) . 2 ?
F53 P5 F53 180 . 2 ?
N101 C101 C102 179.6(4) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N201 C201 C202 179.6(4) . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
N301 C301 C302 178.9(3) . . ?
C301 C302 H30A 109.5 . . ?
C301 C302 H30B 109.5 . . ?
H30A C302 H30B 109.5 . . ?
C301 C302 H30C 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?

####################################################################### 
# 
# 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_ah92
_database_code_depnum_ccdc_archive 'CCDC 1528861'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_date             2015-03-18T12:08:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C24 H34 Au F18 N10 P3'
_chemical_formula_moiety         'C20 H28 Au N8, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_weight         1094.49

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.5075(5)
_cell_length_b                   11.1838(2)
_cell_length_c                   18.0374(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.442(3)
_cell_angle_gamma                90
_cell_volume                     3610.39(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16301
_cell_measurement_theta_min      2.237
_cell_measurement_theta_max      37.175

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.245
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_F_000             2136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1116
-1 1 0 0.1334
1 1 0 0.1208
-1 -1 0 0.1403
1 0 0 0.0312
1 0 -1 0.0816
-1 0 1 0.1987
-1 0 0 0.2166
0 0 -1 0.2527
0 0 1 0.1446
-2 3 7 0.175
-1 -1 2 0.1917


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.338
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.

;
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_T_max  0.504

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0270896
_diffrn_orient_matrix_ub_12      -0.0463062
_diffrn_orient_matrix_ub_13      0.0266962
_diffrn_orient_matrix_ub_21      -0.0278593
_diffrn_orient_matrix_ub_22      -0.043286
_diffrn_orient_matrix_ub_23      -0.0293344
_diffrn_orient_matrix_ub_31      0.0233911
_diffrn_orient_matrix_ub_32      0.0020531
_diffrn_orient_matrix_ub_33      -0.0162285
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_number            43319
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         37.625
_diffrn_reflns_theta_full        36.5
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.962
_reflns_number_total             9243
_reflns_number_gt                6536
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;


_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
The ligand and one hexafluorophosphate anion are both disordered over two 
sets of sites with occupancies refined to 0.765(4) and its complement after
trial refinement showed no significant differences in the refined values.  
The atoms of the minor component of the cation were refined with isotropic 
displacement parameters. 
The remaining hexafluorophosphate anion was modelled as being rotationally 
disordered with site occupancies were constrained to 0.5 after trial 
refinement.

The largest peak is 1.58 Angstroms from H20A; the deepest hole is
0.64 Angstroms from Au1.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+2.2938P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9243
_refine_ls_number_parameters     415
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0531
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.44
_refine_diff_density_rms         0.126

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.75 0.25 0.5 0.01262(2) Uani 1 d A .
C11 C 0.76300(11) 0.07448(16) 0.47761(12) 0.0183(3) Uani 1 d . .
N12 N 0.71308(14) 0.0207(2) 0.40850(15) 0.0182(4) Uani 0.765(4) d A 1
C13 C 0.73487(18) -0.0964(2) 0.4069(2) 0.0246(6) Uani 0.765(4) d A 1
H13 H 0.7105 -0.1541 0.3662 0.03 Uiso 0.765(4) calc A 1
C14 C 0.7971(2) -0.1129(2) 0.4738(2) 0.0250(6) Uani 0.765(4) d A 1
H14 H 0.8253 -0.1847 0.4895 0.03 Uiso 0.765(4) calc A 1
N15 N 0.81269(15) -0.0050(2) 0.51608(17) 0.0185(5) Uani 0.765(4) d A 1
C16 C 0.87608(17) 0.0140(3) 0.5925(2) 0.0265(6) Uani 0.765(4) d A 1
H16A H 0.9052 -0.06 0.6088 0.04 Uiso 0.765(4) calc A 1
H16B H 0.9077 0.0778 0.5861 0.04 Uiso 0.765(4) calc A 1
H16C H 0.858 0.037 0.634 0.04 Uiso 0.765(4) calc A 1
C1 C 0.64654(15) 0.0787(2) 0.34801(15) 0.0207(5) Uani 0.765(4) d A 1
H1A H 0.6332 0.0385 0.2952 0.025 Uiso 0.765(4) calc A 1
H1B H 0.6584 0.1632 0.3417 0.025 Uiso 0.765(4) calc A 1
C2 C 0.58107(15) 0.0741(3) 0.37140(16) 0.0237(6) Uani 0.765(4) d A 1
H2A H 0.5363 0.1013 0.3247 0.028 Uiso 0.765(4) calc A 1
H2B H 0.5726 -0.0103 0.382 0.028 Uiso 0.765(4) calc A 1
C21 C 0.64538(11) 0.20759(17) 0.49503(12) 0.0189(4) Uani 1 d . .
N22 N 0.58729(13) 0.1455(2) 0.44231(14) 0.0174(4) Uani 0.765(4) d A 1
C23 C 0.52726(15) 0.1447(3) 0.4653(2) 0.0219(5) Uani 0.765(4) d A 1
H23 H 0.48 0.1083 0.4369 0.026 Uiso 0.765(4) calc A 1
C24 C 0.54841(15) 0.2045(3) 0.5345(2) 0.0227(6) Uani 0.765(4) d A 1
H24 H 0.5191 0.2183 0.5649 0.027 Uiso 0.765(4) calc A 1
N25 N 0.62017(16) 0.2428(3) 0.55396(19) 0.0150(4) Uani 0.765(4) d A 1
C26 C 0.6646(3) 0.3024(4) 0.6300(2) 0.0247(7) Uani 0.765(4) d A 1
H26A H 0.714 0.3218 0.6312 0.037 Uiso 0.765(4) calc A 1
H26B H 0.6394 0.3761 0.6346 0.037 Uiso 0.765(4) calc A 1
H26C H 0.6702 0.2492 0.6752 0.037 Uiso 0.765(4) calc A 1
N32 N 0.7299(5) -0.0077(7) 0.4288(5) 0.0162(16) Uiso 0.235(4) d A 2
C33 C 0.7643(6) -0.1168(9) 0.4446(7) 0.0210(19) Uiso 0.235(4) d A 2
H33 H 0.746 -0.1876 0.414 0.025 Uiso 0.235(4) calc A 2
C34 C 0.8288(6) -0.1073(9) 0.5110(6) 0.0249(19) Uiso 0.235(4) d A 2
H34 H 0.8647 -0.1685 0.5347 0.03 Uiso 0.235(4) calc A 2
N35 N 0.8319(5) 0.0093(8) 0.5375(5) 0.0154(18) Uiso 0.235(4) d A 2
C36 C 0.8850(6) 0.0573(10) 0.6112(7) 0.026(2) Uiso 0.235(4) d A 2
H36A H 0.8745 0.1422 0.6149 0.039 Uiso 0.235(4) calc A 2
H36B H 0.8817 0.0142 0.6569 0.039 Uiso 0.235(4) calc A 2
H36C H 0.9355 0.0484 0.6124 0.039 Uiso 0.235(4) calc A 2
C3 C 0.6551(5) 0.0040(9) 0.3642(6) 0.029(2) Uiso 0.235(4) d A 2
H3A H 0.6225 -0.0572 0.3732 0.035 Uiso 0.235(4) calc A 2
H3B H 0.6587 -0.0152 0.3124 0.035 Uiso 0.235(4) calc A 2
C4 C 0.6164(6) 0.1239(10) 0.3549(6) 0.030(2) Uiso 0.235(4) d A 2
H4A H 0.6487 0.1863 0.3466 0.036 Uiso 0.235(4) calc A 2
H4B H 0.5692 0.1218 0.306 0.036 Uiso 0.235(4) calc A 2
N42 N 0.6005(5) 0.1557(9) 0.4206(6) 0.0246(19) Uiso 0.235(4) d A 2
C43 C 0.5358(7) 0.1381(11) 0.4343(8) 0.033(2) Uiso 0.235(4) d A 2
H43 H 0.492 0.1006 0.397 0.039 Uiso 0.235(4) calc A 2
C44 C 0.5426(7) 0.1784(11) 0.5032(8) 0.027(2) Uiso 0.235(4) d A 2
H44 H 0.5068 0.177 0.5267 0.032 Uiso 0.235(4) calc A 2
N45 N 0.6147(8) 0.2251(12) 0.5357(8) 0.028(3) Uiso 0.235(4) d A 2
C46 C 0.6477(12) 0.285(2) 0.6181(13) 0.051(6) Uiso 0.235(4) d A 2
H46A H 0.6096 0.2889 0.6406 0.077 Uiso 0.235(4) calc A 2
H46B H 0.6903 0.2377 0.6542 0.077 Uiso 0.235(4) calc A 2
H46C H 0.6643 0.3655 0.6126 0.077 Uiso 0.235(4) calc A 2
P1 P 0.7016(2) 0.9360(3) 0.6521(2) 0.0212(3) Uani 0.765(4) d A 1
F11 F 0.7714(5) 0.8605(8) 0.6542(3) 0.0466(13) Uani 0.765(4) d A 1
F12 F 0.6306(4) 1.0115(5) 0.6485(4) 0.0369(12) Uani 0.765(4) d A 1
F13 F 0.7404(5) 0.9545(5) 0.7469(4) 0.0525(15) Uani 0.765(4) d A 1
F14 F 0.66312(14) 0.9199(3) 0.55669(13) 0.0509(7) Uani 0.765(4) d A 1
F15 F 0.74074(15) 1.0560(2) 0.64045(16) 0.0289(5) Uani 0.765(4) d A 1
F16 F 0.66254(16) 0.8163(2) 0.6639(2) 0.0539(8) Uani 0.765(4) d A 1
P1' P 0.6967(8) 0.9201(11) 0.6638(7) 0.0221(12) Uani 0.235(4) d A 2
F11' F 0.7733(14) 0.854(2) 0.6774(9) 0.035(4) Uani 0.235(4) d A 2
F12' F 0.6249(11) 0.9878(15) 0.6572(9) 0.021(2) Uani 0.235(4) d A 2
F13' F 0.6801(5) 0.8245(8) 0.7185(7) 0.053(2) Uani 0.235(4) d A 2
F14' F 0.6512(4) 0.8476(9) 0.5859(5) 0.055(3) Uani 0.235(4) d A 2
F15' F 0.7163(6) 1.0208(9) 0.6124(6) 0.046(3) Uani 0.235(4) d A 2
F16' F 0.7406(16) 0.9909(16) 0.7455(15) 0.040(5) Uani 0.235(4) d A 2
P2 P 0.5 0.76329(6) 0.25 0.01734(13) Uani 1 d . .
F21 F 0.45328(13) 0.76430(14) 0.15500(10) 0.0548(6) Uani 1 d . .
F22 F 0.5 0.9052(5) 0.25 0.074(2) Uani 0.5 d B 1
F23 F 0.5812(2) 0.7667(6) 0.2524(3) 0.0827(19) Uani 0.5 d B 1
F24 F 0.5 0.6234(5) 0.25 0.077(2) Uani 0.5 d B 1
F25 F 0.5476(2) 0.8651(3) 0.23228(19) 0.0398(8) Uani 0.5 d B 2
F26 F 0.5484(2) 0.6623(3) 0.2318(2) 0.0394(8) Uani 0.5 d B 2
N101 N 0.5216(3) 0.5143(5) 0.5249(3) 0.0529(14) Uani 0.5 d C 1
C101 C 0.5521(3) 0.5442(5) 0.5903(4) 0.0376(12) Uani 0.5 d C 1
C102 C 0.5892(9) 0.586(2) 0.6687(13) 0.042(4) Uani 0.5 d C 1
H10A H 0.5578 0.6443 0.6809 0.062 Uiso 0.5 calc C 1
H10B H 0.6363 0.6233 0.6742 0.062 Uiso 0.5 calc C 1
H10C H 0.5996 0.5184 0.7065 0.062 Uiso 0.5 calc C 1
N201 N 0.5222(3) 0.7033(5) 0.7375(3) 0.0440(11) Uani 0.5 d D 2
C201 C 0.5528(3) 0.6474(5) 0.7079(3) 0.0340(11) Uani 0.5 d D 2
C202 C 0.5943(12) 0.572(2) 0.6758(13) 0.045(4) Uani 0.5 d D 2
H20A H 0.6462 0.5996 0.6956 0.067 Uiso 0.5 calc D 2
H20B H 0.5718 0.5759 0.6166 0.067 Uiso 0.5 calc D 2
H20C H 0.593 0.4894 0.6932 0.067 Uiso 0.5 calc D 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C11 2.0402(18) 7_656 ?
Au1 C11 2.0402(18) . ?
Au1 C21 2.062(2) 7_656 ?
Au1 C21 2.062(2) . ?
C11 N32 1.259(8) . ?
C11 N15 1.295(3) . ?
C11 N12 1.378(3) . ?
C11 N35 1.533(9) . ?
N12 C13 1.381(4) . ?
N12 C1 1.473(4) . ?
C13 C14 1.342(4) . ?
C13 H13 0.95 . ?
C14 N15 1.395(4) . ?
C14 H14 0.95 . ?
N15 C16 1.455(4) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C1 C2 1.497(4) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 N22 1.471(4) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C21 N45 1.132(14) . ?
C21 N22 1.347(3) . ?
C21 N25 1.394(4) . ?
C21 N42 1.404(9) . ?
N22 C23 1.389(4) . ?
C23 C24 1.328(4) . ?
C23 H23 0.95 . ?
C24 N25 1.369(4) . ?
C24 H24 0.95 . ?
N25 C26 1.459(5) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
N32 C33 1.367(13) . ?
N32 C3 1.467(12) . ?
C33 C34 1.353(14) . ?
C33 H33 0.95 . ?
C34 N35 1.382(13) . ?
C34 H34 0.95 . ?
N35 C36 1.426(13) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C3 C4 1.515(15) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 N42 1.385(15) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
N42 C43 1.393(15) . ?
C43 C44 1.278(16) . ?
C43 H43 0.95 . ?
C44 N45 1.394(18) . ?
C44 H44 0.95 . ?
N45 C46 1.52(2) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
P1 F13 1.583(8) . ?
P1 F11 1.590(9) . ?
P1 F14 1.591(4) . ?
P1 F16 1.597(4) . ?
P1 F15 1.598(4) . ?
P1 F12 1.602(9) . ?
P1' F12' 1.55(3) . ?
P1' F14' 1.558(15) . ?
P1' F13' 1.573(10) . ?
P1' F16' 1.59(3) . ?
P1' F11' 1.60(3) . ?
P1' F15' 1.599(11) . ?
P2 F24 1.564(5) . ?
P2 F23 1.568(4) . ?
P2 F23 1.568(4) 2_655 ?
P2 F25 1.581(3) . ?
P2 F25 1.581(3) 2_655 ?
P2 F26 1.587(3) 2_655 ?
P2 F26 1.587(3) . ?
P2 F22 1.587(5) . ?
P2 F21 1.5889(16) 2_655 ?
P2 F21 1.5889(16) . ?
N101 C101 1.140(7) . ?
C101 C102 1.39(2) . ?
C102 H10A 0.98 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
N201 C201 1.134(7) . ?
C201 C202 1.44(2) . ?
C202 H20A 0.98 . ?
C202 H20B 0.98 . ?
C202 H20C 0.98 . ?

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
C11 Au1 C11 180.00(3) 7_656 . ?
C11 Au1 C21 88.22(8) 7_656 7_656 ?
C11 Au1 C21 91.78(8) . 7_656 ?
C11 Au1 C21 91.78(8) 7_656 . ?
C11 Au1 C21 88.22(8) . . ?
C21 Au1 C21 180 7_656 . ?
N15 C11 N12 107.1(2) . . ?
N32 C11 N35 102.0(5) . . ?
N32 C11 Au1 140.5(4) . . ?
N15 C11 Au1 132.86(18) . . ?
N12 C11 Au1 120.02(16) . . ?
N35 C11 Au1 117.5(3) . . ?
C11 N12 C13 108.7(2) . . ?
C11 N12 C1 125.1(2) . . ?
C13 N12 C1 126.2(2) . . ?
C14 C13 N12 106.7(2) . . ?
C14 C13 H13 126.6 . . ?
N12 C13 H13 126.6 . . ?
C13 C14 N15 107.2(2) . . ?
C13 C14 H14 126.4 . . ?
N15 C14 H14 126.4 . . ?
C11 N15 C14 110.3(3) . . ?
C11 N15 C16 125.4(2) . . ?
C14 N15 C16 124.2(3) . . ?
N15 C16 H16A 109.5 . . ?
N15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N12 C1 C2 112.0(2) . . ?
N12 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N12 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N22 C2 C1 116.2(2) . . ?
N22 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
N22 C2 H2B 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
N22 C21 N25 103.4(2) . . ?
N45 C21 N42 113.6(8) . . ?
N45 C21 Au1 134.5(7) . . ?
N22 C21 Au1 133.59(18) . . ?
N25 C21 Au1 123.05(18) . . ?
N42 C21 Au1 111.5(4) . . ?
C21 N22 C23 111.4(2) . . ?
C21 N22 C2 130.5(2) . . ?
C23 N22 C2 118.0(2) . . ?
C24 C23 N22 107.1(2) . . ?
C24 C23 H23 126.5 . . ?
N22 C23 H23 126.5 . . ?
C23 C24 N25 107.6(3) . . ?
C23 C24 H24 126.2 . . ?
N25 C24 H24 126.2 . . ?
C24 N25 C21 110.5(3) . . ?
C24 N25 C26 123.2(3) . . ?
C21 N25 C26 126.0(3) . . ?
N25 C26 H26A 109.5 . . ?
N25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 N32 C33 115.6(8) . . ?
C11 N32 C3 124.2(7) . . ?
C33 N32 C3 119.8(9) . . ?
C34 C33 N32 108.8(9) . . ?
C34 C33 H33 125.6 . . ?
N32 C33 H33 125.6 . . ?
C33 C34 N35 106.1(9) . . ?
C33 C34 H34 127 . . ?
N35 C34 H34 127 . . ?
C34 N35 C36 126.3(9) . . ?
C34 N35 C11 107.5(7) . . ?
C36 N35 C11 125.9(8) . . ?
N35 C36 H36A 109.5 . . ?
N35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N32 C3 C4 117.5(8) . . ?
N32 C3 H3A 107.9 . . ?
C4 C3 H3A 107.9 . . ?
N32 C3 H3B 107.9 . . ?
C4 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
N42 C4 C3 113.8(9) . . ?
N42 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N42 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 N42 C43 130.0(10) . . ?
C4 N42 C21 131.0(9) . . ?
C43 N42 C21 98.8(8) . . ?
C44 C43 N42 111.9(11) . . ?
C44 C43 H43 124.1 . . ?
N42 C43 H43 124.1 . . ?
C43 C44 N45 103.7(12) . . ?
C43 C44 H44 128.2 . . ?
N45 C44 H44 128.2 . . ?
C21 N45 C44 111.7(11) . . ?
C21 N45 C46 125.7(15) . . ?
C44 N45 C46 122.6(15) . . ?
N45 C46 H46A 109.5 . . ?
N45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F13 P1 F11 90.4(4) . . ?
F13 P1 F14 178.9(4) . . ?
F11 P1 F14 89.8(3) . . ?
F13 P1 F16 90.8(3) . . ?
F11 P1 F16 90.1(4) . . ?
F14 P1 F16 90.3(3) . . ?
F13 P1 F15 89.1(4) . . ?
F11 P1 F15 90.0(4) . . ?
F14 P1 F15 89.84(18) . . ?
F16 P1 F15 179.9(3) . . ?
F13 P1 F12 90.5(4) . . ?
F11 P1 F12 179.1(5) . . ?
F14 P1 F12 89.3(3) . . ?
F16 P1 F12 89.7(3) . . ?
F15 P1 F12 90.2(3) . . ?
F12' P1' F14' 90.7(10) . . ?
F12' P1' F13' 88.6(8) . . ?
F14' P1' F13' 91.5(8) . . ?
F12' P1' F16' 88.0(13) . . ?
F14' P1' F16' 177.0(13) . . ?
F13' P1' F16' 85.8(11) . . ?
F12' P1' F11' 175.8(13) . . ?
F14' P1' F11' 93.4(11) . . ?
F13' P1' F11' 90.1(10) . . ?
F16' P1' F11' 87.9(14) . . ?
F12' P1' F15' 91.6(9) . . ?
F14' P1' F15' 91.4(8) . . ?
F13' P1' F15' 177.0(12) . . ?
F16' P1' F15' 91.3(12) . . ?
F11' P1' F15' 89.4(10) . . ?
F24 P2 F23 91.4(2) . . ?
F24 P2 F23 91.4(2) . 2_655 ?
F23 P2 F23 177.2(5) . 2_655 ?
F25 P2 F25 87.8(3) . 2_655 ?
F25 P2 F26 179.3(2) . 2_655 ?
F25 P2 F26 91.4(2) 2_655 2_655 ?
F25 P2 F26 91.4(2) . . ?
F25 P2 F26 179.3(2) 2_655 . ?
F26 P2 F26 89.3(3) 2_655 . ?
F24 P2 F22 180 . . ?
F23 P2 F22 88.6(2) . . ?
F23 P2 F22 88.6(2) 2_655 . ?
F24 P2 F21 90.41(6) . 2_655 ?
F23 P2 F21 80.2(2) . 2_655 ?
F23 P2 F21 99.8(2) 2_655 2_655 ?
F25 P2 F21 94.69(14) . 2_655 ?
F25 P2 F21 84.71(14) 2_655 2_655 ?
F26 P2 F21 85.15(15) 2_655 2_655 ?
F26 P2 F21 95.44(15) . 2_655 ?
F22 P2 F21 89.59(6) . 2_655 ?
F24 P2 F21 90.41(6) . . ?
F23 P2 F21 99.8(2) . . ?
F23 P2 F21 80.2(2) 2_655 . ?
F25 P2 F21 84.71(14) . . ?
F25 P2 F21 94.69(14) 2_655 . ?
F26 P2 F21 95.44(15) 2_655 . ?
F26 P2 F21 85.15(15) . . ?
F22 P2 F21 89.59(6) . . ?
F21 P2 F21 179.18(12) 2_655 . ?
N101 C101 C102 177.5(11) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N201 C201 C202 175.9(11) . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?

####################################################################### 
# 
# 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_ah92a
_database_code_depnum_ccdc_archive 'CCDC 1528858'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_date             2016-06-16T08:21:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C21 H32 Au Cl3 N8 O'
_chemical_formula_moiety         'C20 H28 Au N8, C H4 O, 3(Cl)'
_chemical_formula_weight         715.86

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4520(3)
_cell_length_b                   21.5282(5)
_cell_length_c                   14.1226(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.964(3)
_cell_angle_gamma                90
_cell_volume                     2513.88(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8904
_cell_measurement_theta_min      2.624
_cell_measurement_theta_max      32.112

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_F_000             1408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0375
0 -2 -5 0.0703
0 -3 5 0.0819
0 -1 0 0.0614
0 1 0 0.0535
3 5 0 0.0426
1 -1 0 0.0394
-1 1 0 0.0404
0 1 1 0.0662


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.203
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
       CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)

;
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  0.667

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0743727
_diffrn_orient_matrix_ub_12      -0.0112176
_diffrn_orient_matrix_ub_13      0.0090233
_diffrn_orient_matrix_ub_21      0.0296266
_diffrn_orient_matrix_ub_22      0.0037734
_diffrn_orient_matrix_ub_23      0.0504621
_diffrn_orient_matrix_ub_31      -0.0307364
_diffrn_orient_matrix_ub_32      0.0307649
_diffrn_orient_matrix_ub_33      -0.0029093
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_number            31630
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         32.562
_diffrn_reflns_theta_full        30
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.935
_reflns_number_total             8553
_reflns_number_gt                6764
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
The largest peak is 0.88 Angstroms from Au1; the deepest hole is 1.00 
Angstroms from H46A.


;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+4.4431P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8553
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.046
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.33
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.197

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.51533(2) 0.34647(2) 0.31569(2) 0.01225(5) Uani 1 d . .
Cl1 Cl 0.82246(14) 0.33765(5) 0.19076(9) 0.0228(2) Uani 1 d . .
Cl2 Cl 0.22875(14) 0.35487(5) 0.48033(8) 0.0221(2) Uani 1 d . .
Cl3 Cl 1.07480(16) 0.08192(6) 0.28685(9) 0.0277(3) Uani 1 d . .
C11 C 0.6595(5) 0.3425(2) 0.4492(3) 0.0131(8) Uani 1 d . .
N12 N 0.7935(4) 0.37713(16) 0.4728(3) 0.0136(7) Uani 1 d . .
C13 C 0.8792(5) 0.3623(2) 0.5637(3) 0.0172(9) Uani 1 d . .
H13 H 0.9785 0.3801 0.5962 0.021 Uiso 1 calc . .
C14 C 0.7944(6) 0.3174(2) 0.5974(3) 0.0184(9) Uani 1 d . .
H14 H 0.8221 0.2979 0.6589 0.022 Uiso 1 calc . .
N15 N 0.6590(4) 0.30502(17) 0.5256(3) 0.0155(7) Uani 1 d . .
C16 C 0.5421(6) 0.2569(2) 0.5339(4) 0.0237(10) Uani 1 d . .
H16A H 0.4365 0.268 0.4944 0.036 Uiso 1 calc . .
H16B H 0.5333 0.2528 0.6018 0.036 Uiso 1 calc . .
H16C H 0.5778 0.2173 0.5112 0.036 Uiso 1 calc . .
C1 C 0.8410(5) 0.4232(2) 0.4074(3) 0.0158(9) Uani 1 d . .
H1A H 0.8166 0.4065 0.3406 0.019 Uiso 1 calc . .
H1B H 0.9593 0.4299 0.426 0.019 Uiso 1 calc . .
C2 C 0.7564(5) 0.4851(2) 0.4084(3) 0.0190(9) Uani 1 d . .
H2A H 0.7835 0.5018 0.4752 0.023 Uiso 1 calc . .
H2B H 0.8011 0.5143 0.3665 0.023 Uiso 1 calc . .
C21 C 0.4757(5) 0.43923(19) 0.3356(3) 0.0135(8) Uani 1 d . .
N22 N 0.5791(4) 0.48469(17) 0.3766(3) 0.0158(7) Uani 1 d . .
C23 C 0.4944(6) 0.5395(2) 0.3803(3) 0.0201(9) Uani 1 d . .
H23 H 0.5382 0.578 0.4062 0.024 Uiso 1 calc . .
C24 C 0.3386(6) 0.5277(2) 0.3404(3) 0.0191(9) Uani 1 d . .
H24 H 0.2516 0.5565 0.332 0.023 Uiso 1 calc . .
N25 N 0.3291(4) 0.46558(17) 0.3140(3) 0.0149(7) Uani 1 d . .
C26 C 0.1746(5) 0.4362(2) 0.2688(3) 0.0174(9) Uani 1 d . .
H26A H 0.1707 0.4301 0.1996 0.026 Uiso 1 calc . .
H26B H 0.0849 0.463 0.2773 0.026 Uiso 1 calc . .
H26C H 0.1655 0.3959 0.2995 0.026 Uiso 1 calc . .
C31 C 0.3870(5) 0.3519(2) 0.1749(3) 0.0177(9) Uani 1 d . .
N32 N 0.2661(5) 0.31512(19) 0.1272(3) 0.0211(8) Uani 1 d . .
C33 C 0.2191(6) 0.3361(3) 0.0324(4) 0.0288(12) Uani 1 d . .
H33 H 0.1375 0.3184 -0.0166 0.035 Uiso 1 calc . .
C34 C 0.3089(6) 0.3854(3) 0.0230(4) 0.0282(12) Uani 1 d . .
H34 H 0.303 0.4096 -0.0338 0.034 Uiso 1 calc . .
N35 N 0.4118(5) 0.39494(19) 0.1106(3) 0.0196(8) Uani 1 d . .
C36 C 0.5260(6) 0.4473(2) 0.1277(4) 0.0237(10) Uani 1 d . .
H36A H 0.4785 0.4816 0.158 0.036 Uiso 1 calc . .
H36B H 0.549 0.4613 0.0659 0.036 Uiso 1 calc . .
H36C H 0.6268 0.434 0.1706 0.036 Uiso 1 calc . .
C3 C 0.1784(6) 0.2623(2) 0.1589(4) 0.0261(11) Uani 1 d . .
H3A H 0.1874 0.2263 0.1168 0.031 Uiso 1 calc . .
H3B H 0.0624 0.2734 0.1488 0.031 Uiso 1 calc . .
C4 C 0.2350(5) 0.2426(2) 0.2623(4) 0.0231(10) Uani 1 d . .
H4A H 0.2309 0.2789 0.3048 0.028 Uiso 1 calc . .
H4B H 0.1595 0.2109 0.278 0.028 Uiso 1 calc . .
C41 C 0.5330(5) 0.2524(2) 0.3063(3) 0.0167(9) Uani 1 d . .
N42 N 0.3985(5) 0.21711(17) 0.2835(3) 0.0176(8) Uani 1 d . .
C43 C 0.4382(6) 0.1550(2) 0.2870(4) 0.0275(11) Uani 1 d . .
H43 H 0.3656 0.1209 0.2732 0.033 Uiso 1 calc . .
C44 C 0.6006(6) 0.1522(2) 0.3139(4) 0.0254(10) Uani 1 d . .
H44 H 0.6642 0.1155 0.3232 0.03 Uiso 1 calc . .
N45 N 0.6581(4) 0.21246(17) 0.3256(3) 0.0173(8) Uani 1 d . .
C46 C 0.8284(6) 0.2274(2) 0.3645(4) 0.0222(10) Uani 1 d . .
H46A H 0.8579 0.265 0.3331 0.033 Uiso 1 calc . .
H46B H 0.8965 0.1927 0.352 0.033 Uiso 1 calc . .
H46C H 0.8448 0.2344 0.4344 0.033 Uiso 1 calc . .
O10 O 0.8156(5) 0.03411(19) 0.3987(3) 0.0358(9) Uani 1 d . .
H10 H 0.892 0.0412 0.3705 0.054 Uiso 1 calc . .
C10 C 0.8552(7) 0.0585(3) 0.4952(4) 0.0346(13) Uani 1 d . .
H10A H 0.9706 0.0689 0.5117 0.052 Uiso 1 calc . .
H10B H 0.831 0.0274 0.5408 0.052 Uiso 1 calc . .
H10C H 0.7912 0.096 0.4992 0.052 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C11 2.024(4) . ?
Au1 C41 2.037(4) . ?
Au1 C21 2.054(4) . ?
Au1 C31 2.061(4) . ?
C11 N12 1.339(5) . ?
C11 N15 1.347(5) . ?
N12 C13 1.375(5) . ?
N12 C1 1.468(5) . ?
C13 C14 1.347(7) . ?
C13 H13 0.95 . ?
C14 N15 1.388(6) . ?
C14 H14 0.95 . ?
N15 C16 1.453(6) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C1 C2 1.513(6) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 N22 1.473(6) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C21 N25 1.339(5) . ?
C21 N22 1.359(5) . ?
N22 C23 1.386(6) . ?
C23 C24 1.345(7) . ?
C23 H23 0.95 . ?
C24 N25 1.386(6) . ?
C24 H24 0.95 . ?
N25 C26 1.472(6) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C31 N35 1.344(6) . ?
C31 N32 1.356(6) . ?
N32 C33 1.390(6) . ?
N32 C3 1.477(7) . ?
C33 C34 1.327(8) . ?
C33 H33 0.95 . ?
C34 N35 1.373(6) . ?
C34 H34 0.95 . ?
N35 C36 1.472(6) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C3 C4 1.501(7) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 N42 1.459(6) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C41 N45 1.347(6) . ?
C41 N42 1.349(6) . ?
N42 C43 1.378(6) . ?
C43 C44 1.348(7) . ?
C43 H43 0.95 . ?
C44 N45 1.383(6) . ?
C44 H44 0.95 . ?
N45 C46 1.466(6) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
O10 C10 1.435(7) . ?
O10 H10 0.84 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?

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
C11 Au1 C41 88.88(17) . . ?
C11 Au1 C21 89.84(17) . . ?
C41 Au1 C21 172.65(18) . . ?
C11 Au1 C31 174.87(17) . . ?
C41 Au1 C31 91.40(18) . . ?
C21 Au1 C31 90.52(17) . . ?
N12 C11 N15 106.1(4) . . ?
N12 C11 Au1 121.5(3) . . ?
N15 C11 Au1 132.1(3) . . ?
C11 N12 C13 110.9(4) . . ?
C11 N12 C1 123.3(4) . . ?
C13 N12 C1 125.8(4) . . ?
C14 C13 N12 106.3(4) . . ?
C14 C13 H13 126.9 . . ?
N12 C13 H13 126.9 . . ?
C13 C14 N15 107.4(4) . . ?
C13 C14 H14 126.3 . . ?
N15 C14 H14 126.3 . . ?
C11 N15 C14 109.3(4) . . ?
C11 N15 C16 127.4(4) . . ?
C14 N15 C16 123.3(4) . . ?
N15 C16 H16A 109.5 . . ?
N15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N12 C1 C2 113.4(4) . . ?
N12 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N12 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
N22 C2 C1 116.4(4) . . ?
N22 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
N22 C2 H2B 108.2 . . ?
C1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
N25 C21 N22 106.0(4) . . ?
N25 C21 Au1 123.4(3) . . ?
N22 C21 Au1 130.5(3) . . ?
C21 N22 C23 109.7(4) . . ?
C21 N22 C2 131.2(4) . . ?
C23 N22 C2 118.9(4) . . ?
C24 C23 N22 107.0(4) . . ?
C24 C23 H23 126.5 . . ?
N22 C23 H23 126.5 . . ?
C23 C24 N25 107.0(4) . . ?
C23 C24 H24 126.5 . . ?
N25 C24 H24 126.5 . . ?
C21 N25 C24 110.4(4) . . ?
C21 N25 C26 127.7(4) . . ?
C24 N25 C26 121.9(4) . . ?
N25 C26 H26A 109.5 . . ?
N25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N35 C31 N32 105.9(4) . . ?
N35 C31 Au1 124.5(3) . . ?
N32 C31 Au1 129.6(4) . . ?
C31 N32 C33 109.0(4) . . ?
C31 N32 C3 132.2(4) . . ?
C33 N32 C3 118.7(4) . . ?
C34 C33 N32 107.5(4) . . ?
C34 C33 H33 126.3 . . ?
N32 C33 H33 126.3 . . ?
C33 C34 N35 107.4(5) . . ?
C33 C34 H34 126.3 . . ?
N35 C34 H34 126.3 . . ?
C31 N35 C34 110.3(4) . . ?
C31 N35 C36 127.4(4) . . ?
C34 N35 C36 122.3(4) . . ?
N35 C36 H36A 109.5 . . ?
N35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N32 C3 C4 115.7(4) . . ?
N32 C3 H3A 108.3 . . ?
C4 C3 H3A 108.3 . . ?
N32 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
N42 C4 C3 113.8(4) . . ?
N42 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N42 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N45 C41 N42 106.0(4) . . ?
N45 C41 Au1 133.4(3) . . ?
N42 C41 Au1 120.4(3) . . ?
C41 N42 C43 110.6(4) . . ?
C41 N42 C4 123.5(4) . . ?
C43 N42 C4 125.8(4) . . ?
C44 C43 N42 106.2(4) . . ?
C44 C43 H43 126.9 . . ?
N42 C43 H43 126.9 . . ?
C43 C44 N45 107.7(4) . . ?
C43 C44 H44 126.1 . . ?
N45 C44 H44 126.1 . . ?
C41 N45 C44 109.5(4) . . ?
C41 N45 C46 127.2(4) . . ?
C44 N45 C46 122.9(4) . . ?
N45 C46 H46A 109.5 . . ?
N45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C10 O10 H10 109.5 . . ?
O10 C10 H10A 109.5 . . ?
O10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O10 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13 Cl3 0.95 2.77 3.457(5) 129.9 4_566
C16 H16A Cl2 0.98 2.54 3.348(5) 139.3 .
C1 H1A Cl1 0.99 2.59 3.547(5) 161.7 .
C1 H1B Cl2 0.99 2.77 3.545(5) 135.8 1_655
C23 H23 Cl2 0.95 2.69 3.551(5) 151.3 3_666
C26 H26C Cl2 0.98 2.65 3.410(5) 134.6 .
C36 H36C Cl1 0.98 2.63 3.423(5) 138.1 .
C3 H3A Cl2 0.99 2.68 3.653(5) 169 4_565
C3 H3B Cl1 0.99 2.62 3.528(5) 152.1 1_455
C43 H43 Cl3 0.95 2.64 3.450(5) 143.3 1_455
C44 H44 O10 0.95 2.3 3.209(6) 160.6 .
C46 H46A Cl1 0.98 2.52 3.407(5) 151.2 .
O10 H10 Cl3 0.84 2.3 3.129(4) 167.3 .

####################################################################### 
# 
# 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_ah154a3
_database_code_depnum_ccdc_archive 'CCDC 1528859'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

# start Validation Reply Form



_vrf_PLAT430_ah154a3             
;
PROBLEM: Short Inter D...A Contact  O30    ..  O30     ..       2.78 Ang.     

RESPONSE:  OH hydrogen atoms on the methanol molecules on the mirror plane 
were not included.

;

_vrf_PLAT971_ah154a3             
;
PROBLEM: Check Calcd Residual Density  0.91A From     Au1       2.61 eA-3       

RESPONSE: Residual peaks near the Au atom may be due to the poor quality 
and high mosaic spread of the crystal. 

;

_vrf_PLAT975_ah154a3             
;
PROBLEM: Check Calcd Residual Density  0.57A From     O30      1.89 eA-3        

RESPONSE: The solvent was modelled as well as possible. Residual peaks
near solvent atoms indicate the limitations of the model.

;


_audit_creation_date             2016-07-05T17:09:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C33.50 H42 Au Cl3 N8 O3.50'
_chemical_formula_moiety         'C30 H28 Au N8, 3(Cl), 3.5(C H4 O)'
_chemical_formula_weight         916.07

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/m'
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.5286(4)
_cell_length_b                   18.4128(5)
_cell_length_c                   16.9015(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.985(3)
_cell_angle_gamma                90
_cell_volume                     3543.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6164
_cell_measurement_theta_min      3.498
_cell_measurement_theta_max      66.944

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.057
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             1828
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0248
1 -1 0 0.0609
0 0 -1 0.0486
0 0 1 0.0431
0 2 1 0.0262
0 -2 -1 0.0312
0 1 0 0.0372
0 -1 0 0.036
-1 -1 0 0.0468
1 1 0 0.0905


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.284
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
      CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_T_max  0.63

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.1298711
_diffrn_orient_matrix_ub_12      0.0082243
_diffrn_orient_matrix_ub_13      -0.0379156
_diffrn_orient_matrix_ub_21      -0.031938
_diffrn_orient_matrix_ub_22      0.0194907
_diffrn_orient_matrix_ub_23      0.0826264
_diffrn_orient_matrix_ub_31      0.0206101
_diffrn_orient_matrix_ub_32      0.0808904
_diffrn_orient_matrix_ub_33      -0.0161054
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_number            17415
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.574
_diffrn_reflns_theta_max         67.329
_diffrn_reflns_theta_full        67.329
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_number_total             3272
_reflns_number_gt                2540
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
One chloride ion was modelled as being disordered with a molecule of methanol 
with site occupancies constrained to 0.75 and 0.25 from  trial
refinement and as required for charge balance.
Remaining solvent molecules were modelled as three molecules of methanol
 situated on a crystallographic mirror plane. Geometries and displacement 
parameters of the solvent were restrained to reasonable values. Solvent 
hydrogen atoms were not included in the model.

The largest peak is 0.90 Angstroms from Au1; the deepest hole is
0.11 Angstroms from C30.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+28.2195P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3272
_refine_ls_number_parameters     247
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.143
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.749
_refine_diff_density_min         -2.259
_refine_diff_density_rms         0.213

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Au Au -4.4197 7.298 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.25 0.75 0.25 0.0321(2) Uani 1 d . .
Cl1 Cl 0.5 0.5 0.5 0.0406(9) Uani 1 d . .
Cl2 Cl 0.8027(3) 0.5 0.38822(18) 0.0427(6) Uani 1 d . .
Cl3 Cl 0.3918(4) 0.8366(2) 0.3827(3) 0.0735(10) Uani 0.75 d A 1
O10 O 0.463(2) 0.8199(12) 0.4411(16) 0.050(6) Uani 0.25 d B -2
H10 H 0.4835 0.8179 0.491 0.074 Uiso 0.25 calc B -2
C10 C 0.449(4) 0.8914(15) 0.418(3) 0.060(10) Uani 0.25 d B -2
H10A H 0.3975 0.9161 0.4498 0.091 Uiso 0.25 calc B -2
H10B H 0.4144 0.8936 0.3609 0.091 Uiso 0.25 calc B -2
H10C H 0.526 0.9153 0.4252 0.091 Uiso 0.25 calc B -2
C11 C 0.3859(7) 0.6772(4) 0.2640(5) 0.0334(16) Uani 1 d . .
N12 N 0.4248(6) 0.6445(3) 0.3348(4) 0.0363(14) Uani 1 d . .
C13 C 0.5138(7) 0.5961(4) 0.3274(5) 0.0387(18) Uani 1 d . .
H13 H 0.5542 0.5657 0.368 0.046 Uiso 1 calc . .
C14 C 0.5317(7) 0.6007(4) 0.2506(5) 0.0376(18) Uani 1 d . .
H14 H 0.5885 0.5747 0.2268 0.045 Uiso 1 calc . .
N15 N 0.4518(6) 0.6506(4) 0.2129(4) 0.0381(15) Uani 1 d . .
C1 C 0.3755(7) 0.6584(4) 0.4056(5) 0.0393(18) Uani 1 d . .
H1A H 0.395 0.7085 0.4243 0.047 Uiso 1 calc . .
H1B H 0.4097 0.6244 0.4484 0.047 Uiso 1 calc . .
C21 C 0.5703(7) 0.7062(4) 0.1206(5) 0.0373(18) Uani 1 d . .
C22 C 0.6101(7) 0.7698(5) 0.1602(5) 0.0365(17) Uani 1 d . .
C23 C 0.7200(7) 0.7982(5) 0.1496(5) 0.0405(18) Uani 1 d . .
H23 H 0.7468 0.8429 0.174 0.049 Uiso 1 calc . .
C24 C 0.7889(8) 0.7604(5) 0.1031(6) 0.045(2) Uani 1 d . .
H24 H 0.8645 0.7784 0.0977 0.054 Uiso 1 calc . .
C25 C 0.7492(9) 0.6970(5) 0.0647(6) 0.051(2) Uani 1 d . .
H25 H 0.7963 0.672 0.0322 0.062 Uiso 1 calc . .
C26 C 0.6411(8) 0.6704(5) 0.0740(5) 0.0417(19) Uani 1 d . .
H26 H 0.6141 0.6264 0.048 0.05 Uiso 1 calc . .
C2 C 0.4526(7) 0.6719(5) 0.1289(5) 0.0383(18) Uani 1 d . .
H2A H 0.3885 0.7069 0.1119 0.046 Uiso 1 calc . .
H2B H 0.4393 0.6286 0.094 0.046 Uiso 1 calc . .
C31 C 0.3198(7) 0.8168(4) 0.1699(5) 0.0339(16) Uani 1 d . .
N32 N 0.4301(6) 0.8379(3) 0.1660(4) 0.0361(15) Uani 1 d . .
C33 C 0.4279(8) 0.8867(4) 0.1026(5) 0.0402(19) Uani 1 d . .
H33 H 0.4941 0.9104 0.0871 0.048 Uiso 1 calc . .
C34 C 0.3178(8) 0.8943(4) 0.0680(5) 0.0395(18) Uani 1 d . .
H34 H 0.2899 0.9241 0.0231 0.047 Uiso 1 calc . .
N35 N 0.2509(6) 0.8505(4) 0.1097(4) 0.0366(14) Uani 1 d . .
C3 C 0.5396(7) 0.8125(4) 0.2133(5) 0.0377(17) Uani 1 d . .
H3A H 0.5219 0.7812 0.2575 0.045 Uiso 1 calc . .
H3B H 0.5861 0.8545 0.237 0.045 Uiso 1 calc . .
O20 O 0.7480(16) 0.5 0.2122(13) 0.139(6) Uani 1 d . .
C20 C 0.8394(17) 0.5 0.1665(12) 0.084(5) Uani 1 d . .
O30 O 0.4327(11) 0.5 0.0615(7) 0.074(3) Uani 1 d . .
C30 C 0.3071(14) 0.5 0.0450(11) 0.074(3) Uani 1 d . .
O40 O 0.238(2) 0.5 0.2463(12) 0.157(10) Uani 1 d . .
C40 C 0.118(3) 0.5 0.225(5) 0.32(4) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C11 2.048(8) 7_565 ?
Au1 C11 2.048(8) . ?
Au1 C31 2.082(7) . ?
Au1 C31 2.082(7) 7_565 ?
O10 C10 1.377(19) . ?
O10 H10 0.84 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N15 1.330(10) . ?
C11 N12 1.352(10) . ?
N12 C13 1.379(10) . ?
N12 C1 1.426(11) . ?
C13 C14 1.349(12) . ?
C13 H13 0.95 . ?
C14 N15 1.384(10) . ?
C14 H14 0.95 . ?
N15 C2 1.474(10) . ?
C1 N35 1.448(11) 7_565 ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C21 C26 1.386(12) . ?
C21 C22 1.391(12) . ?
C21 C2 1.523(11) . ?
C22 C23 1.407(11) . ?
C22 C3 1.521(11) . ?
C23 C24 1.389(13) . ?
C23 H23 0.95 . ?
C24 C25 1.379(14) . ?
C24 H24 0.95 . ?
C25 C26 1.371(13) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C31 N35 1.341(10) . ?
C31 N32 1.341(10) . ?
N32 C33 1.396(10) . ?
N32 C3 1.461(11) . ?
C33 C34 1.320(13) . ?
C33 H33 0.95 . ?
C34 N35 1.383(10) . ?
C34 H34 0.95 . ?
N35 C1 1.448(11) 7_565 ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
O20 C20 1.400(16) . ?
O30 C30 1.432(15) . ?
O40 C40 1.38(2) . ?

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
C11 Au1 C11 180 7_565 . ?
C11 Au1 C31 84.5(3) 7_565 . ?
C11 Au1 C31 95.5(3) . . ?
C11 Au1 C31 95.5(3) 7_565 7_565 ?
C11 Au1 C31 84.5(3) . 7_565 ?
C31 Au1 C31 180.0(3) . 7_565 ?
C10 O10 H10 109.5 . . ?
O10 C10 H10A 109.5 . . ?
O10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O10 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N15 C11 N12 105.5(7) . . ?
N15 C11 Au1 132.1(6) . . ?
N12 C11 Au1 122.4(6) . . ?
C11 N12 C13 110.8(7) . . ?
C11 N12 C1 122.8(7) . . ?
C13 N12 C1 126.3(7) . . ?
C14 C13 N12 105.9(7) . . ?
C14 C13 H13 127 . . ?
N12 C13 H13 127 . . ?
C13 C14 N15 107.1(7) . . ?
C13 C14 H14 126.4 . . ?
N15 C14 H14 126.4 . . ?
C11 N15 C14 110.6(7) . . ?
C11 N15 C2 128.2(7) . . ?
C14 N15 C2 121.0(7) . . ?
N12 C1 N35 110.6(7) . 7_565 ?
N12 C1 H1A 109.5 . . ?
N35 C1 H1A 109.5 7_565 . ?
N12 C1 H1B 109.5 . . ?
N35 C1 H1B 109.5 7_565 . ?
H1A C1 H1B 108.1 . . ?
C26 C21 C22 119.6(8) . . ?
C26 C21 C2 117.8(8) . . ?
C22 C21 C2 122.5(7) . . ?
C21 C22 C23 119.2(8) . . ?
C21 C22 C3 123.5(7) . . ?
C23 C22 C3 117.2(8) . . ?
C24 C23 C22 119.4(8) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.9(9) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 119.3(9) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C21 121.4(8) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
N15 C2 C21 109.9(7) . . ?
N15 C2 H2A 109.7 . . ?
C21 C2 H2A 109.7 . . ?
N15 C2 H2B 109.7 . . ?
C21 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N35 C31 N32 106.5(6) . . ?
N35 C31 Au1 121.6(6) . . ?
N32 C31 Au1 131.9(6) . . ?
C31 N32 C33 108.7(7) . . ?
C31 N32 C3 128.7(7) . . ?
C33 N32 C3 122.4(7) . . ?
C34 C33 N32 108.0(7) . . ?
C34 C33 H33 126 . . ?
N32 C33 H33 126 . . ?
C33 C34 N35 106.7(7) . . ?
C33 C34 H34 126.7 . . ?
N35 C34 H34 126.7 . . ?
C31 N35 C34 110.2(7) . . ?
C31 N35 C1 122.9(7) . 7_565 ?
C34 N35 C1 126.9(7) . 7_565 ?
N32 C3 C22 109.8(7) . . ?
N32 C3 H3A 109.7 . . ?
C22 C3 H3A 109.7 . . ?
N32 C3 H3B 109.7 . . ?
C22 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?

####################################################################### 
# 
# 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_ah76a1b
_database_code_depnum_ccdc_archive 'CCDC 1528857'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_date             2016-04-29T11:48:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C20 H32 Au Cl3 N8 O2'
_chemical_formula_moiety         'C18 H28 Au Cl2 N8, Cl, 2(C H4 O)'
_chemical_formula_weight         719.85

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2465(4)
_cell_length_b                   12.5742(5)
_cell_length_c                   18.5100(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.893(4)
_cell_angle_gamma                90
_cell_volume                     2570.44(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8531
_cell_measurement_theta_min      2.047
_cell_measurement_theta_max      31.751

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.638
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.069
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_F_000             1416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0464
-1 0 0 0.0231
0 0 -1 0.1138
0 0 1 0.0987
0 -1 6 0.1
0 3 -5 0.1195
0 -1 0 0.342


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.07
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
         CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_T_max  0.665

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0493495
_diffrn_orient_matrix_ub_12      -0.0054788
_diffrn_orient_matrix_ub_13      -0.0185531
_diffrn_orient_matrix_ub_21      -0.0405696
_diffrn_orient_matrix_ub_22      -0.0157189
_diffrn_orient_matrix_ub_23      -0.0323661
_diffrn_orient_matrix_ub_31      -0.0068155
_diffrn_orient_matrix_ub_32      0.0538584
_diffrn_orient_matrix_ub_33      -0.0113203
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_number            24788
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.455
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        26.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             14559
_reflns_number_gt                11983
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component perfect twin.
The largest peak is 0.03 Angstroms from AU1; tThe deepest hole 0.76 Angstroms 
from AU1. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14559
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1887
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         4.765
_refine_diff_density_min         -2.329
_refine_diff_density_rms         0.215

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.57816(3) 0.22984(3) 0.65249(2) 0.01284(16) Uani 1 d . .
Cl1 Cl 0.7066(2) 0.26875(16) 0.51775(12) 0.0182(5) Uani 1 d . .
Cl2 Cl 0.4484(2) 0.20446(18) 0.79072(12) 0.0182(4) Uani 1 d . .
Cl3 Cl 0.8911(2) 0.7024(2) 0.65147(14) 0.0275(5) Uani 1 d . .
C11 C 0.4644(8) 0.1240(7) 0.5907(5) 0.0148(18) Uani 1 d . .
N12 N 0.4490(7) 0.0246(6) 0.6149(4) 0.0160(16) Uani 1 d . .
C13 C 0.3719(9) -0.0328(7) 0.5616(5) 0.020(2) Uani 1 d . .
H13 H 0.3469 -0.1045 0.565 0.024 Uiso 1 calc . .
C14 C 0.3396(9) 0.0330(8) 0.5043(5) 0.021(2) Uani 1 d . .
H14 H 0.2869 0.0164 0.4593 0.025 Uiso 1 calc . .
N15 N 0.3970(7) 0.1296(6) 0.5227(4) 0.0177(16) Uani 1 d . .
C16 C 0.3888(10) 0.2201(7) 0.4719(5) 0.022(2) Uani 1 d . .
H16A H 0.3112 0.2566 0.47 0.033 Uiso 1 calc . .
H16B H 0.3943 0.1944 0.4226 0.033 Uiso 1 calc . .
H16C H 0.4553 0.2698 0.4891 0.033 Uiso 1 calc . .
C10 C 0.5119(8) -0.0133(7) 0.6868(5) 0.0162(18) Uani 1 d . .
H10A H 0.4826 0.0258 0.7265 0.019 Uiso 1 calc . .
H10B H 0.4955 -0.09 0.6921 0.019 Uiso 1 calc . .
C21 C 0.6881(9) 0.1003(7) 0.6797(5) 0.0169(19) Uani 1 d . .
N22 N 0.6416(7) 0.0042(6) 0.6922(4) 0.0167(16) Uani 1 d . .
C23 C 0.7306(9) -0.0724(7) 0.7048(5) 0.0171(18) Uani 1 d . .
H23 H 0.7204 -0.1459 0.7138 0.021 Uiso 1 calc . .
C24 C 0.8354(9) -0.0217(7) 0.7017(5) 0.0185(19) Uani 1 d . .
H24 H 0.9139 -0.0525 0.7093 0.022 Uiso 1 calc . .
N25 N 0.8064(7) 0.0849(6) 0.6852(4) 0.0157(15) Uani 1 d . .
C26 C 0.8965(8) 0.1638(7) 0.6725(5) 0.0189(19) Uani 1 d . .
H26A H 0.8563 0.2199 0.6401 0.028 Uiso 1 calc . .
H26B H 0.9577 0.1291 0.6493 0.028 Uiso 1 calc . .
H26C H 0.9354 0.1949 0.7195 0.028 Uiso 1 calc . .
C31 C 0.4655(9) 0.3572(7) 0.6250(5) 0.0183(19) Uani 1 d . .
N32 N 0.5097(7) 0.4546(6) 0.6119(4) 0.0159(16) Uani 1 d . .
C33 C 0.4154(9) 0.5255(7) 0.5921(5) 0.020(2) Uani 1 d . .
H33 H 0.422 0.5982 0.5794 0.025 Uiso 1 calc . .
C34 C 0.3125(9) 0.4722(7) 0.5942(5) 0.021(2) Uani 1 d . .
H34 H 0.2325 0.4997 0.5831 0.026 Uiso 1 calc . .
N35 N 0.3461(7) 0.3686(6) 0.6160(4) 0.0179(16) Uani 1 d . .
C36 C 0.2578(9) 0.2866(7) 0.6264(6) 0.022(2) Uani 1 d . .
H36A H 0.2295 0.2496 0.5797 0.032 Uiso 1 calc . .
H36B H 0.1888 0.3201 0.6428 0.032 Uiso 1 calc . .
H36C H 0.2962 0.2355 0.6635 0.032 Uiso 1 calc . .
C20 C 0.6385(8) 0.4781(7) 0.6202(4) 0.0160(18) Uani 1 d . .
H20A H 0.6508 0.5558 0.6173 0.019 Uiso 1 calc . .
H20B H 0.6716 0.4438 0.58 0.019 Uiso 1 calc . .
C41 C 0.6904(8) 0.3368(7) 0.7146(4) 0.0130(17) Uani 1 d . .
N42 N 0.7015(7) 0.4378(6) 0.6915(4) 0.0148(15) Uani 1 d . .
C43 C 0.7785(8) 0.4951(8) 0.7444(5) 0.0186(19) Uani 1 d . .
H43 H 0.8017 0.5674 0.7413 0.022 Uiso 1 calc . .
C44 C 0.8141(9) 0.4287(7) 0.8008(5) 0.0192(19) Uani 1 d . .
H44 H 0.8677 0.445 0.8455 0.023 Uiso 1 calc . .
N45 N 0.7581(7) 0.3310(6) 0.7818(4) 0.0150(15) Uani 1 d . .
C46 C 0.7725(10) 0.2371(7) 0.8310(5) 0.018(2) Uani 1 d . .
H46A H 0.7034 0.1891 0.8165 0.027 Uiso 1 calc . .
H46B H 0.776 0.2603 0.8819 0.027 Uiso 1 calc . .
H46C H 0.8475 0.1998 0.8272 0.027 Uiso 1 calc . .
O1 O 0.9507(7) 0.9017(6) 0.5696(4) 0.0272(16) Uani 1 d . .
H1 H 0.9324 0.8495 0.5936 0.041 Uiso 1 calc . .
C1 C 0.9946(11) 0.8646(9) 0.5069(6) 0.032(2) Uani 1 d . .
H1A H 1.0742 0.8961 0.5064 0.049 Uiso 1 calc . .
H1B H 0.9381 0.8853 0.4621 0.049 Uiso 1 calc . .
H1C H 1.0019 0.787 0.5089 0.049 Uiso 1 calc . .
O2 O 1.0451(7) 0.5109(7) 0.6142(5) 0.039(2) Uani 1 d . .
H2 H 1.0146 0.5567 0.6384 0.059 Uiso 1 calc . .
C2 C 0.9548(10) 0.4394(9) 0.5815(7) 0.038(3) Uani 1 d . .
H2A H 0.9256 0.399 0.62 0.057 Uiso 1 calc . .
H2B H 0.9884 0.3903 0.5495 0.057 Uiso 1 calc . .
H2C H 0.8873 0.479 0.5523 0.057 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C11 2.040(9) . ?
Au1 C41 2.043(9) . ?
Au1 C31 2.046(9) . ?
Au1 C21 2.050(9) . ?
Au1 Cl1 3.148(2) . ?
Au1 Cl2 3.192(2) . ?
C11 N15 1.343(11) . ?
C11 N12 1.349(11) . ?
N12 C13 1.387(12) . ?
N12 C10 1.463(11) . ?
C13 C14 1.339(13) . ?
C13 H13 0.95 . ?
C14 N15 1.389(12) . ?
C14 H14 0.95 . ?
N15 C16 1.468(12) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C10 N22 1.460(12) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C21 N25 1.328(12) . ?
C21 N22 1.354(11) . ?
N22 C23 1.377(12) . ?
C23 C24 1.350(13) . ?
C23 H23 0.95 . ?
C24 N25 1.400(11) . ?
C24 H24 0.95 . ?
N25 C26 1.468(11) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C31 N35 1.329(12) . ?
C31 N32 1.360(12) . ?
N32 C33 1.381(11) . ?
N32 C20 1.459(12) . ?
C33 C34 1.345(14) . ?
C33 H33 0.95 . ?
C34 N35 1.394(12) . ?
C34 H34 0.95 . ?
N35 C36 1.469(12) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C20 N42 1.466(11) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C41 N45 1.333(11) . ?
C41 N42 1.354(11) . ?
N42 C43 1.381(12) . ?
C43 C44 1.338(13) . ?
C43 H43 0.95 . ?
C44 N45 1.394(12) . ?
C44 H44 0.95 . ?
N45 C46 1.481(11) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
O1 C1 1.423(11) . ?
O1 H1 0.84 . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
O2 C2 1.405(13) . ?
O2 H2 0.84 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?

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
C11 Au1 C41 179.3(3) . . ?
C11 Au1 C31 94.5(4) . . ?
C41 Au1 C31 85.0(4) . . ?
C11 Au1 C21 84.5(4) . . ?
C41 Au1 C21 96.0(3) . . ?
C31 Au1 C21 178.9(4) . . ?
Cl1 Au1 Cl2 176.78(6) . . ?
Cl1 Au1 C11 89.4(3) . . ?
Cl1 Au1 C21 88.4(3) . . ?
Cl1 Au1 C31 92.1(3) . . ?
Cl1 Au1 C41 90.9(3) . . ?
Cl2 Au1 C11 92.9(3) . . ?
Cl2 Au1 C21 94.0(3) . . ?
Cl2 Au1 C31 85.5(3) . . ?
Cl2 Au1 C41 86.7(3) . . ?
N15 C11 N12 106.0(8) . . ?
N15 C11 Au1 132.3(7) . . ?
N12 C11 Au1 121.6(7) . . ?
C11 N12 C13 110.4(8) . . ?
C11 N12 C10 122.2(8) . . ?
C13 N12 C10 127.3(8) . . ?
C14 C13 N12 106.3(8) . . ?
C14 C13 H13 126.8 . . ?
N12 C13 H13 126.8 . . ?
C13 C14 N15 107.6(8) . . ?
C13 C14 H14 126.2 . . ?
N15 C14 H14 126.2 . . ?
C11 N15 C14 109.7(8) . . ?
C11 N15 C16 126.7(8) . . ?
C14 N15 C16 123.5(8) . . ?
N15 C16 H16A 109.5 . . ?
N15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N22 C10 N12 108.6(7) . . ?
N22 C10 H10A 110 . . ?
N12 C10 H10A 110 . . ?
N22 C10 H10B 110 . . ?
N12 C10 H10B 110 . . ?
H10A C10 H10B 108.4 . . ?
N25 C21 N22 105.7(8) . . ?
N25 C21 Au1 133.1(6) . . ?
N22 C21 Au1 121.1(7) . . ?
C21 N22 C23 111.1(8) . . ?
C21 N22 C10 122.4(8) . . ?
C23 N22 C10 126.3(8) . . ?
C24 C23 N22 106.0(8) . . ?
C24 C23 H23 127 . . ?
N22 C23 H23 127 . . ?
C23 C24 N25 106.9(8) . . ?
C23 C24 H24 126.5 . . ?
N25 C24 H24 126.5 . . ?
C21 N25 C24 110.2(8) . . ?
C21 N25 C26 126.9(8) . . ?
C24 N25 C26 122.8(8) . . ?
N25 C26 H26A 109.5 . . ?
N25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N35 C31 N32 105.9(8) . . ?
N35 C31 Au1 132.8(7) . . ?
N32 C31 Au1 121.3(7) . . ?
C31 N32 C33 110.0(8) . . ?
C31 N32 C20 123.6(7) . . ?
C33 N32 C20 126.5(8) . . ?
C34 C33 N32 106.9(8) . . ?
C34 C33 H33 126.5 . . ?
N32 C33 H33 126.5 . . ?
C33 C34 N35 106.7(8) . . ?
C33 C34 H34 126.7 . . ?
N35 C34 H34 126.7 . . ?
C31 N35 C34 110.4(8) . . ?
C31 N35 C36 126.8(8) . . ?
C34 N35 C36 122.7(8) . . ?
N35 C36 H36A 109.5 . . ?
N35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N32 C20 N42 109.0(7) . . ?
N32 C20 H20A 109.9 . . ?
N42 C20 H20A 109.9 . . ?
N32 C20 H20B 109.9 . . ?
N42 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N45 C41 N42 106.0(7) . . ?
N45 C41 Au1 132.3(6) . . ?
N42 C41 Au1 121.6(6) . . ?
C41 N42 C43 110.5(7) . . ?
C41 N42 C20 123.4(7) . . ?
C43 N42 C20 126.1(8) . . ?
C44 C43 N42 106.3(8) . . ?
C44 C43 H43 126.8 . . ?
N42 C43 H43 126.8 . . ?
C43 C44 N45 107.5(8) . . ?
C43 C44 H44 126.3 . . ?
N45 C44 H44 126.3 . . ?
C41 N45 C44 109.8(7) . . ?
C41 N45 C46 126.4(8) . . ?
C44 N45 C46 123.8(8) . . ?
N45 C46 H46A 109.5 . . ?
N45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 O1 H1 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 O2 H2 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13 Cl1 0.95 2.57 3.354(9) 139.5 3_656
C16 H16C Cl1 0.98 2.78 3.567(11) 138.3 .
C10 H10A Cl2 0.99 2.6 3.497(9) 149.9 .
C10 H10B Cl2 0.99 2.67 3.591(9) 155.8 2_646
C23 H23 Cl2 0.95 2.66 3.464(10) 142.3 2_646
C26 H26A Cl1 0.98 2.63 3.492(10) 147.4 .
C26 H26C Cl3 0.98 2.78 3.691(10) 154 2_746
C33 H33 Cl1 0.95 2.67 3.414(9) 135.3 3_666
C34 H34 O2 0.95 2.29 3.137(12) 147.8 1_455
C36 H36C Cl2 0.98 2.66 3.528(11) 147.2 .
C20 H20B Cl1 0.99 2.55 3.414(9) 145.8 .
C43 H43 Cl3 0.95 2.7 3.489(10) 140.9 .
C44 H44 O1 0.95 2.39 3.236(12) 147.7 2_746
C46 H46A Cl2 0.98 2.82 3.603(11) 137 .
C46 H46B Cl1 0.98 2.79 3.670(10) 149.2 4_566
O1 H1 Cl3 0.84 2.23 3.067(7) 175.3 .
O2 H2 Cl3 0.84 2.34 3.118(8) 154.3 .

####################################################################### 
# 
# 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_ah76
_database_code_depnum_ccdc_archive 'CCDC 1528860'
_audit_update_record             
;
2017-01-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;

_audit_creation_date             2015-03-03T10:44:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C22 H30 Au F18 N10 P3'
_chemical_formula_moiety         'C18 H24 Au N8, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_weight         1066.43

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.6697(5)
_cell_length_b                   11.0832(2)
_cell_length_c                   17.0857(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.018(4)
_cell_angle_gamma                90
_cell_volume                     3428.18(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15862
_cell_measurement_theta_min      2.195
_cell_measurement_theta_max      36.889

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_F_000             2072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 0 0.075
0 0 0 0.1431
1 -1 1 0.1164
-1 1 1 0.1695
4 0 0 0.085
-2 0 2 0.1311
-1 1 -1 0.1065
-1 -1 -1 0.1885
-3 1 3 0.091
-3 1 -1 0.0918
2 -2 -2 0.1842
-1 -1 1 0.1956


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.565
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
     CrysAlisPro, Oxford Diffraction Ltd.


;
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_T_max  0.644

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      -0.03148845
_diffrn_orient_matrix_ub_12      -0.00688555
_diffrn_orient_matrix_ub_13      0.0101125113
_diffrn_orient_matrix_ub_21      -0.0038092
_diffrn_orient_matrix_ub_22      -0.0605794
_diffrn_orient_matrix_ub_23      -0.0144944494
_diffrn_orient_matrix_ub_31      0.02299775
_diffrn_orient_matrix_ub_32      -0.01949785
_diffrn_orient_matrix_ub_33      0.0415034503
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_number            31084
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.276
_diffrn_reflns_theta_max         37.068
_diffrn_reflns_theta_full        36
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.973
_reflns_number_total             8533
_reflns_number_gt                6600
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;


_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
The solvent acetonitrile molecule was found to be disordered about two sites 
with the methyl atom common to both components.
The largest peak is 0.72 Angstroms from Au1; the deepest hole is 0.43
Angstroms from Au1.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+8.4208P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8533
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.066
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.244
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.159

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.25 0.75 0.5 0.00917(3) Uani 1 d . .
C11 C 0.25985(13) 0.5740(2) 0.46992(14) 0.0115(4) Uani 1 d . .
N12 N 0.20636(11) 0.51960(18) 0.40404(12) 0.0138(4) Uani 1 d . .
C13 C 0.22452(15) 0.4009(2) 0.39871(16) 0.0178(5) Uani 1 d . .
H13 H 0.1962 0.3434 0.3577 0.021 Uiso 1 calc . .
C14 C 0.29040(15) 0.3823(2) 0.46300(17) 0.0183(5) Uani 1 d . .
H14 H 0.3176 0.309 0.4758 0.022 Uiso 1 calc . .
N15 N 0.31091(11) 0.49013(18) 0.50683(13) 0.0137(4) Uani 1 d . .
C16 C 0.37678(14) 0.5046(2) 0.58529(16) 0.0190(5) Uani 1 d . .
H16A H 0.4049 0.4291 0.5983 0.029 Uiso 1 calc . .
H16B H 0.4076 0.5696 0.5779 0.029 Uiso 1 calc . .
H16C H 0.3619 0.5249 0.6321 0.029 Uiso 1 calc . .
C10 C 0.13749(13) 0.5803(2) 0.35224(15) 0.0162(4) Uani 1 d . .
H10A H 0.103 0.5223 0.312 0.019 Uiso 1 calc . .
H10B H 0.1474 0.6462 0.3191 0.019 Uiso 1 calc . .
C21 C 0.14344(13) 0.7010(2) 0.47472(14) 0.0125(4) Uani 1 d . .
N22 N 0.10512(11) 0.62897(19) 0.40931(12) 0.0141(4) Uani 1 d . .
C23 C 0.03741(14) 0.6010(2) 0.41088(17) 0.0184(5) Uani 1 d . .
H23 H 0.0003 0.5512 0.3718 0.022 Uiso 1 calc . .
C24 C 0.03449(14) 0.6586(2) 0.47919(17) 0.0182(5) Uani 1 d . .
H24 H -0.0055 0.6575 0.4971 0.022 Uiso 1 calc . .
N25 N 0.10076(12) 0.71958(19) 0.51825(13) 0.0143(4) Uani 1 d . .
C26 C 0.12185(16) 0.7852(2) 0.59865(16) 0.0190(5) Uani 1 d . .
H26A H 0.0803 0.7855 0.6168 0.028 Uiso 1 calc . .
H26B H 0.1645 0.7456 0.6421 0.028 Uiso 1 calc . .
H26C H 0.1348 0.8684 0.5909 0.028 Uiso 1 calc . .
N101 N 0.4726(3) 0.5586(5) 0.9704(3) 0.0301(11) Uani 0.5 d A -1
C101 C 0.4390(3) 0.5676(5) 0.9000(4) 0.0215(10) Uani 0.5 d A -1
C102 C 0.4031(2) 0.5720(3) 0.8146(2) 0.0348(7) Uani 0.5 d A -1
H10C H 0.4247 0.6353 0.7915 0.052 Uiso 0.5 calc A -1
H10D H 0.3507 0.5898 0.8002 0.052 Uiso 0.5 calc A -1
H10E H 0.4076 0.494 0.79 0.052 Uiso 0.5 calc A -1
N201 N 0.4780(3) 0.7134(5) 0.7574(4) 0.0301(12) Uani 0.5 d B -2
C201 C 0.4483(3) 0.6499(5) 0.7843(3) 0.0221(11) Uani 0.5 d B -2
C202 C 0.4031(2) 0.5720(3) 0.8146(2) 0.0348(7) Uani 0.5 d B -2
H20A H 0.3561 0.6122 0.8049 0.052 Uiso 0.5 calc B -2
H20B H 0.4295 0.5564 0.8755 0.052 Uiso 0.5 calc B -2
H20C H 0.3934 0.4954 0.7834 0.052 Uiso 0.5 calc B -2
P1 P 0.19750(4) 0.43586(6) 0.65382(4) 0.01565(11) Uani 1 d . .
F11 F 0.24038(11) 0.43493(18) 0.75485(10) 0.0316(4) Uani 1 d . .
F12 F 0.15692(11) 0.31306(16) 0.65883(13) 0.0334(4) Uani 1 d . .
F13 F 0.15483(11) 0.43718(19) 0.55275(11) 0.0356(4) Uani 1 d . .
F14 F 0.23796(9) 0.55989(14) 0.64872(11) 0.0236(3) Uani 1 d . .
F15 F 0.26351(10) 0.36153(15) 0.64454(12) 0.0280(4) Uani 1 d . .
F16 F 0.13168(10) 0.51057(17) 0.66353(13) 0.0329(4) Uani 1 d . .
P2 P 0 0.26301(8) 0.25 0.01345(15) Uani 1 d . .
F21 F 0.02661(10) 0.26423(17) 0.35101(10) 0.0294(4) Uani 1 d . .
F22 F 0 0.1194(2) 0.25 0.0439(8) Uani 1 d . .
F23 F 0.08387(10) 0.26377(19) 0.26065(12) 0.0343(5) Uani 1 d . .
F24 F 0 0.4081(2) 0.25 0.0409(8) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C21 2.041(2) 7_566 ?
Au1 C21 2.041(2) . ?
Au1 C11 2.045(2) . ?
Au1 C11 2.045(2) 7_566 ?
C11 N15 1.333(3) . ?
C11 N12 1.346(3) . ?
N12 C13 1.375(3) . ?
N12 C10 1.460(3) . ?
C13 C14 1.347(4) . ?
C13 H13 0.95 . ?
C14 N15 1.384(3) . ?
C14 H14 0.95 . ?
N15 C16 1.464(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C10 N22 1.461(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C21 N25 1.337(3) . ?
C21 N22 1.340(3) . ?
N22 C23 1.378(3) . ?
C23 C24 1.351(4) . ?
C23 H23 0.95 . ?
C24 N25 1.386(3) . ?
C24 H24 0.95 . ?
N25 C26 1.464(3) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
N101 C101 1.128(7) . ?
C101 C102 1.351(7) . ?
C102 H10C 0.98 . ?
C102 H10D 0.98 . ?
C102 H10E 0.98 . ?
N201 C201 1.123(8) . ?
C201 C202 1.471(7) . ?
C202 H20A 0.98 . ?
C202 H20B 0.98 . ?
C202 H20C 0.98 . ?
P1 F12 1.5969(19) . ?
P1 F15 1.5970(18) . ?
P1 F11 1.5976(18) . ?
P1 F13 1.5978(19) . ?
P1 F16 1.5991(19) . ?
P1 F14 1.6079(17) . ?
P2 F23 1.5875(18) 2 ?
P2 F23 1.5875(18) . ?
P2 F22 1.592(3) . ?
P2 F21 1.5957(16) . ?
P2 F21 1.5958(16) 2 ?
P2 F24 1.608(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
C21 Au1 C21 180 7_566 . ?
C21 Au1 C11 96.69(9) 7_566 . ?
C21 Au1 C11 83.31(9) . . ?
C21 Au1 C11 83.31(9) 7_566 7_566 ?
C21 Au1 C11 96.69(9) . 7_566 ?
C11 Au1 C11 180 . 7_566 ?
N15 C11 N12 106.3(2) . . ?
N15 C11 Au1 132.41(17) . . ?
N12 C11 Au1 121.18(17) . . ?
C11 N12 C13 110.2(2) . . ?
C11 N12 C10 122.5(2) . . ?
C13 N12 C10 127.1(2) . . ?
C14 C13 N12 106.5(2) . . ?
C14 C13 H13 126.7 . . ?
N12 C13 H13 126.7 . . ?
C13 C14 N15 107.0(2) . . ?
C13 C14 H14 126.5 . . ?
N15 C14 H14 126.5 . . ?
C11 N15 C14 109.9(2) . . ?
C11 N15 C16 126.2(2) . . ?
C14 N15 C16 123.8(2) . . ?
N15 C16 H16A 109.5 . . ?
N15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N12 C10 N22 107.99(18) . . ?
N12 C10 H10A 110.1 . . ?
N22 C10 H10A 110.1 . . ?
N12 C10 H10B 110.1 . . ?
N22 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N25 C21 N22 106.5(2) . . ?
N25 C21 Au1 131.09(17) . . ?
N22 C21 Au1 122.08(17) . . ?
C21 N22 C23 110.5(2) . . ?
C21 N22 C10 121.8(2) . . ?
C23 N22 C10 127.4(2) . . ?
C24 C23 N22 106.2(2) . . ?
C24 C23 H23 126.9 . . ?
N22 C23 H23 126.9 . . ?
C23 C24 N25 107.3(2) . . ?
C23 C24 H24 126.4 . . ?
N25 C24 H24 126.4 . . ?
C21 N25 C24 109.5(2) . . ?
C21 N25 C26 126.1(2) . . ?
C24 N25 C26 124.2(2) . . ?
N25 C26 H26A 109.5 . . ?
N25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N101 C101 C102 175.1(6) . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N201 C201 C202 174.8(6) . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
F12 P1 F15 90.49(10) . . ?
F12 P1 F11 90.03(11) . . ?
F15 P1 F11 89.87(10) . . ?
F12 P1 F13 90.19(11) . . ?
F15 P1 F13 90.08(11) . . ?
F11 P1 F13 179.77(13) . . ?
F12 P1 F16 89.66(11) . . ?
F15 P1 F16 179.72(13) . . ?
F11 P1 F16 89.89(11) . . ?
F13 P1 F16 90.17(11) . . ?
F12 P1 F14 179.70(11) . . ?
F15 P1 F14 89.81(10) . . ?
F11 P1 F14 90.04(10) . . ?
F13 P1 F14 89.74(10) . . ?
F16 P1 F14 90.05(10) . . ?
F23 P2 F23 179.39(17) 2 . ?
F23 P2 F22 90.31(8) 2 . ?
F23 P2 F22 90.31(8) . . ?
F23 P2 F21 90.60(10) 2 . ?
F23 P2 F21 89.39(10) . . ?
F22 P2 F21 90.49(8) . . ?
F23 P2 F21 89.39(10) 2 2 ?
F23 P2 F21 90.61(10) . 2 ?
F22 P2 F21 90.49(8) . 2 ?
F21 P2 F21 179.03(15) . 2 ?
F23 P2 F24 89.69(8) 2 . ?
F23 P2 F24 89.69(8) . . ?
F22 P2 F24 180 . . ?
F21 P2 F24 89.51(8) . . ?
F21 P2 F24 89.51(8) 2 . ?

