# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_AD104
_database_code_depnum_ccdc_archive 'CCDC 1522007'
loop_
_audit_author_name
_audit_author_address
'Helen Stoeckli-Evans; Muhammad Altaf'
;GC University Lahore
Pakistan
;
_audit_update_record             
;
2018-10-29 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H44 Au F6 N4 P S'
_chemical_formula_sum            'C30 H44 Au F6 N4 P S'
_chemical_formula_weight         834.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.6566(2)
_cell_length_b                   23.5651(9)
_cell_length_c                   17.3653(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.966(2)
_cell_angle_gamma                90
_cell_volume                     3499.12(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    49168
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      26.10

_exptl_crystal_description       slab-plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    4.367
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4863
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(MULscanABS in PLATON; Spek, 2009)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_method       'φ + ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47989
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.468
_diffrn_reflns_theta_max         25.642
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6605
_reflns_number_gt                5778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2009)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2008)'
_computing_molecular_graphics    
'PLATON  (Spek, 2009) and Mercury (Macrae et al., 2008)'
_computing_publication_material  
;
SHELXL-2014/6 (Sheldrick, 2008) and PLATON (Spek, 2009) 
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6605
_refine_ls_number_parameters     449
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0452
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.25177(2) 0.02516(2) 0.32405(2) 0.02543(4) Uani 1 1 d . . . . .
S1 S 0.46788(9) -0.01917(3) 0.39149(4) 0.03967(17) Uani 1 1 d . . . . .
N1 N 0.3262(3) -0.11085(10) 0.32160(16) 0.0442(6) Uani 1 1 d D . . . .
H1N H 0.271(3) -0.0864(11) 0.2925(16) 0.038(8) Uiso 1 1 d D . . . .
N2 N 0.5287(3) -0.12691(11) 0.42018(15) 0.0394(6) Uani 1 1 d D . . . .
H2N H 0.508(4) -0.1616(9) 0.4124(19) 0.047(10) Uiso 1 1 d D . . . .
N3 N -0.0074(3) 0.11172(9) 0.26444(12) 0.0269(5) Uani 1 1 d . . . . .
N4 N -0.0053(3) 0.03798(8) 0.19190(12) 0.0244(4) Uani 1 1 d . . . . .
C1 C 0.4368(3) -0.09085(12) 0.37628(15) 0.0316(6) Uani 1 1 d . . . . .
C2 C 0.2963(6) -0.17110(15) 0.3070(3) 0.0739(13) Uani 1 1 d . . . . .
H2A H 0.2747 -0.1894 0.3549 0.111 Uiso 1 1 calc R U . . .
H2B H 0.3883 -0.1887 0.2905 0.111 Uiso 1 1 calc R U . . .
H2C H 0.2059 -0.1757 0.2659 0.111 Uiso 1 1 calc R U . . .
C3 C 0.6507(4) -0.11149(15) 0.48447(18) 0.0473(8) Uani 1 1 d . . . . .
H3A H 0.6156 -0.0792 0.5128 0.071 Uiso 1 1 calc R U . . .
H3B H 0.7460 -0.1011 0.4639 0.071 Uiso 1 1 calc R U . . .
H3C H 0.6725 -0.1438 0.5200 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0665(3) 0.06180(10) 0.25897(13) 0.0246(5) Uani 1 1 d . . . . .
C5 C -0.1232(3) 0.11927(12) 0.20056(16) 0.0338(6) Uani 1 1 d . . . . .
H5 H -0.1906 0.1511 0.1906 0.041 Uiso 1 1 calc R U . . .
C6 C -0.1222(3) 0.07309(12) 0.15533(15) 0.0306(6) Uani 1 1 d . . . . .
H6 H -0.1888 0.0659 0.1075 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0344(3) 0.15347(10) 0.32541(14) 0.0267(5) Uani 1 1 d . . . . .
C8 C -0.0436(3) 0.15211(12) 0.39012(16) 0.0316(6) Uani 1 1 d . . . . .
C9 C -0.0076(4) 0.19524(13) 0.44513(17) 0.0391(7) Uani 1 1 d . . . . .
H9 H -0.0601 0.1966 0.4892 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1031(4) 0.23604(12) 0.43650(17) 0.0397(7) Uani 1 1 d . . . . .
H10 H 0.1261 0.2649 0.4748 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1803(4) 0.23528(12) 0.37298(17) 0.0406(7) Uani 1 1 d . . . . .
H11 H 0.2578 0.2631 0.3685 0.049 Uiso 1 1 calc R U . . .
C12 C 0.1462(4) 0.19397(12) 0.31492(16) 0.0349(6) Uani 1 1 d . . . . .
C13 C -0.1617(4) 0.10635(14) 0.40125(18) 0.0436(7) Uani 1 1 d . . . . .
H13A H -0.2063 0.0902 0.3493 0.052 Uiso 0.586(12) 1 calc R U P A 1
H13B H -0.1445 0.0748 0.3650 0.052 Uiso 0.414(12) 1 calc R U P A 2
C14A C -0.0840(9) 0.0595(3) 0.4527(5) 0.055(2) Uani 0.586(12) 1 d . . P A 1
H14A H 0.0024 0.0435 0.4292 0.082 Uiso 0.586(12) 1 calc R U P A 1
H14B H -0.1606 0.0297 0.4578 0.082 Uiso 0.586(12) 1 calc R U P A 1
H14C H -0.0433 0.0749 0.5043 0.082 Uiso 0.586(12) 1 calc R U P A 1
C15A C -0.2975(8) 0.1294(3) 0.4419(6) 0.069(3) Uani 0.586(12) 1 d . . P A 1
H15A H -0.3774 0.0999 0.4417 0.103 Uiso 0.586(12) 1 calc R U P A 1
H15B H -0.3439 0.1628 0.4138 0.103 Uiso 0.586(12) 1 calc R U P A 1
H15C H -0.2563 0.1399 0.4958 0.103 Uiso 0.586(12) 1 calc R U P A 1
C14B C -0.1384(18) 0.0809(7) 0.4818(7) 0.080(4) Uani 0.414(12) 1 d . . P A 2
H14D H -0.0287 0.0699 0.4966 0.120 Uiso 0.414(12) 1 calc R U P A 2
H14E H -0.2053 0.0474 0.4822 0.120 Uiso 0.414(12) 1 calc R U P A 2
H14F H -0.1661 0.1090 0.5190 0.120 Uiso 0.414(12) 1 calc R U P A 2
C15B C -0.3257(11) 0.1278(5) 0.3742(10) 0.077(4) Uani 0.414(12) 1 d . . P A 2
H15D H -0.3423 0.1630 0.4019 0.115 Uiso 0.414(12) 1 calc R U P A 2
H15E H -0.4014 0.0992 0.3852 0.115 Uiso 0.414(12) 1 calc R U P A 2
H15F H -0.3398 0.1352 0.3180 0.115 Uiso 0.414(12) 1 calc R U P A 2
C16 C 0.2298(5) 0.19401(15) 0.24400(19) 0.0562(9) Uani 1 1 d . . . . .
H16A H 0.1829 0.1617 0.2110 0.067 Uiso 0.62(2) 1 calc R U P B 1
H16B H 0.2327 0.1557 0.2196 0.067 Uiso 0.38(2) 1 calc R U P B 2
C17A C 0.205(2) 0.2450(5) 0.1924(7) 0.077(4) Uani 0.62(2) 1 d . . P B 1
H17A H 0.0927 0.2510 0.1760 0.115 Uiso 0.62(2) 1 calc R U P B 1
H17B H 0.2558 0.2391 0.1464 0.115 Uiso 0.62(2) 1 calc R U P B 1
H17C H 0.2503 0.2784 0.2211 0.115 Uiso 0.62(2) 1 calc R U P B 1
C18A C 0.4053(11) 0.1782(7) 0.2676(6) 0.085(3) Uani 0.62(2) 1 d . . P B 1
H18A H 0.4549 0.1754 0.2207 0.128 Uiso 0.62(2) 1 calc R U P B 1
H18B H 0.4136 0.1416 0.2948 0.128 Uiso 0.62(2) 1 calc R U P B 1
H18C H 0.4579 0.2075 0.3021 0.128 Uiso 0.62(2) 1 calc R U P B 1
C17B C 0.123(3) 0.2410(11) 0.1857(12) 0.080(6) Uani 0.38(2) 1 d . . P B 2
H17D H 0.0190 0.2251 0.1678 0.120 Uiso 0.38(2) 1 calc R U P B 2
H17E H 0.1749 0.2491 0.1406 0.120 Uiso 0.38(2) 1 calc R U P B 2
H17F H 0.1130 0.2761 0.2147 0.120 Uiso 0.38(2) 1 calc R U P B 2
C18B C 0.3925(16) 0.2202(12) 0.2662(8) 0.078(6) Uani 0.38(2) 1 d . . P B 2
H18D H 0.3820 0.2603 0.2796 0.117 Uiso 0.38(2) 1 calc R U P B 2
H18E H 0.4500 0.2172 0.2220 0.117 Uiso 0.38(2) 1 calc R U P B 2
H18F H 0.4495 0.2000 0.3111 0.117 Uiso 0.38(2) 1 calc R U P B 2
C19 C 0.0396(3) -0.01631(10) 0.16358(13) 0.0243(5) Uani 1 1 d . . . . .
C20 C -0.0466(3) -0.06414(11) 0.17844(14) 0.0284(6) Uani 1 1 d . . . . .
C21 C 0.0003(4) -0.11611(11) 0.15152(15) 0.0341(6) Uani 1 1 d . . . . .
H21 H -0.0560 -0.1495 0.1602 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1278(4) -0.11986(12) 0.11229(16) 0.0384(7) Uani 1 1 d . . . . .
H22 H 0.1578 -0.1556 0.0942 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2117(3) -0.07152(12) 0.09934(15) 0.0349(6) Uani 1 1 d . . . . .
H23 H 0.2997 -0.0747 0.0730 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1687(3) -0.01841(11) 0.12434(14) 0.0280(5) Uani 1 1 d . . . . .
C25 C -0.1829(4) -0.06056(12) 0.22409(16) 0.0359(6) Uani 1 1 d . . . . .
H25 H -0.2220 -0.0206 0.2205 0.043 Uiso 1 1 calc R U . . .
C26 C -0.3192(4) -0.09890(14) 0.1921(2) 0.0468(8) Uani 1 1 d . . . . .
H26A H -0.2885 -0.1387 0.2012 0.070 Uiso 1 1 calc R U . . .
H26B H -0.3482 -0.0923 0.1360 0.070 Uiso 1 1 calc R U . . .
H26C H -0.4087 -0.0904 0.2184 0.070 Uiso 1 1 calc R U . . .
C27 C -0.1261(4) -0.07342(19) 0.31049(18) 0.0581(10) Uani 1 1 d . . . . .
H27C H -0.2114 -0.0666 0.3404 0.087 Uiso 1 1 calc R U . . .
H27B H -0.0375 -0.0487 0.3299 0.087 Uiso 1 1 calc R U . . .
H27A H -0.0933 -0.1132 0.3163 0.087 Uiso 1 1 calc R U . . .
C28 C 0.2584(3) 0.03437(11) 0.10600(15) 0.0314(6) Uani 1 1 d . . . . .
H28 H 0.2160 0.0673 0.1324 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2297(5) 0.04602(17) 0.0187(2) 0.0632(11) Uani 1 1 d . . . . .
H29A H 0.1173 0.0507 0.0010 0.095 Uiso 1 1 calc R U . . .
H29B H 0.2687 0.0141 -0.0089 0.095 Uiso 1 1 calc R U . . .
H29C H 0.2846 0.0808 0.0078 0.095 Uiso 1 1 calc R U . . .
C30 C 0.4328(4) 0.03044(16) 0.1365(2) 0.0531(9) Uani 1 1 d . . . . .
H30C H 0.4821 0.0673 0.1304 0.080 Uiso 1 1 calc R U . . .
H30B H 0.4802 0.0016 0.1070 0.080 Uiso 1 1 calc R U . . .
H30A H 0.4483 0.0200 0.1918 0.080 Uiso 1 1 calc R U . . .
P1 P 0.57254(10) 0.20014(3) 0.02724(4) 0.03745(17) Uani 1 1 d . . . . .
F1 F 0.6328(3) 0.13657(9) 0.03506(12) 0.0674(6) Uani 1 1 d . . . . .
F2 F 0.4004(3) 0.17923(12) 0.0249(2) 0.1168(12) Uani 1 1 d . . . . .
F3 F 0.6023(3) 0.20582(11) 0.11912(12) 0.0820(8) Uani 1 1 d . . . . .
F4 F 0.5063(4) 0.26316(9) 0.02159(16) 0.0922(9) Uani 1 1 d . . . . .
F5 F 0.5496(4) 0.19510(13) -0.06404(13) 0.1076(11) Uani 1 1 d . . . . .
F6 F 0.7433(3) 0.22059(14) 0.0268(2) 0.1056(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C4 2.007(2) . ?
Au1 S1 2.2977(7) . ?
S1 C1 1.724(3) . ?
N1 C1 1.326(4) . ?
N1 C2 1.458(4) . ?
N1 H1N 0.862(18) . ?
N2 C1 1.322(4) . ?
N2 C3 1.458(4) . ?
N2 H2N 0.843(18) . ?
N3 C4 1.350(3) . ?
N3 C5 1.386(3) . ?
N3 C7 1.449(3) . ?
N4 C4 1.354(3) . ?
N4 C6 1.382(3) . ?
N4 C19 1.446(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 C6 1.343(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.391(4) . ?
C7 C8 1.399(4) . ?
C8 C9 1.396(4) . ?
C8 C13 1.519(4) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(4) . ?
C11 H11 0.9500 . ?
C12 C16 1.523(4) . ?
C13 C14B 1.506(12) . ?
C13 C14A 1.511(8) . ?
C13 C15B 1.511(11) . ?
C13 C15A 1.560(8) . ?
C13 H13A 1.0000 . ?
C13 H13B 1.0000 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 C17A 1.494(11) . ?
C16 C18B 1.531(15) . ?
C16 C18A 1.556(11) . ?
C16 C17B 1.68(2) . ?
C16 H16A 1.0000 . ?
C16 H16B 1.0000 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 C24 1.398(4) . ?
C19 C20 1.398(4) . ?
C20 C21 1.394(4) . ?
C20 C25 1.523(4) . ?
C21 C22 1.387(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.526(4) . ?
C25 C26 1.521(4) . ?
C25 C27 1.534(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27A 0.9800 . ?
C28 C29 1.523(4) . ?
C28 C30 1.523(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30A 0.9800 . ?
P1 F6 1.556(3) . ?
P1 F2 1.564(3) . ?
P1 F5 1.571(2) . ?
P1 F3 1.582(2) . ?
P1 F1 1.585(2) . ?
P1 F4 1.589(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
C4 Au1 S1 176.40(7) . . ?
C1 S1 Au1 105.79(10) . . ?
C1 N1 C2 124.0(3) . . ?
C1 N1 H1N 117(2) . . ?
C2 N1 H1N 119(2) . . ?
C1 N2 C3 125.5(3) . . ?
C1 N2 H2N 116(2) . . ?
C3 N2 H2N 118(2) . . ?
C4 N3 C5 110.3(2) . . ?
C4 N3 C7 125.2(2) . . ?
C5 N3 C7 124.4(2) . . ?
C4 N4 C6 110.6(2) . . ?
C4 N4 C19 123.2(2) . . ?
C6 N4 C19 126.1(2) . . ?
N2 C1 N1 119.2(3) . . ?
N2 C1 S1 118.4(2) . . ?
N1 C1 S1 122.4(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 N4 105.2(2) . . ?
N3 C4 Au1 132.94(18) . . ?
N4 C4 Au1 121.72(18) . . ?
C6 C5 N3 107.1(2) . . ?
C6 C5 H5 126.4 . . ?
N3 C5 H5 126.4 . . ?
C5 C6 N4 106.7(2) . . ?
C5 C6 H6 126.7 . . ?
N4 C6 H6 126.7 . . ?
C12 C7 C8 123.6(2) . . ?
C12 C7 N3 118.0(2) . . ?
C8 C7 N3 118.3(2) . . ?
C9 C8 C7 116.7(3) . . ?
C9 C8 C13 120.8(3) . . ?
C7 C8 C13 122.5(2) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 117.1(3) . . ?
C7 C12 C16 122.3(3) . . ?
C11 C12 C16 120.6(3) . . ?
C14B C13 C15B 113.9(7) . . ?
C14B C13 C8 113.9(5) . . ?
C14A C13 C8 110.3(3) . . ?
C15B C13 C8 110.0(5) . . ?
C14A C13 C15A 106.5(5) . . ?
C8 C13 C15A 112.3(4) . . ?
C14A C13 H13A 109.2 . . ?
C8 C13 H13A 109.2 . . ?
C15A C13 H13A 109.2 . . ?
C14B C13 H13B 106.1 . . ?
C15B C13 H13B 106.1 . . ?
C8 C13 H13B 106.1 . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17A C16 C12 116.3(6) . . ?
C12 C16 C18B 109.4(5) . . ?
C17A C16 C18A 113.2(6) . . ?
C12 C16 C18A 110.8(4) . . ?
C12 C16 C17B 101.6(8) . . ?
C18B C16 C17B 106.5(9) . . ?
C17A C16 H16A 105.1 . . ?
C12 C16 H16A 105.1 . . ?
C18A C16 H16A 105.1 . . ?
C12 C16 H16B 112.9 . . ?
C18B C16 H16B 112.9 . . ?
C17B C16 H16B 112.9 . . ?
C16 C17A H17A 109.5 . . ?
C16 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16 C18A H18A 109.5 . . ?
C16 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16 C17B H17D 109.5 . . ?
C16 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16 C18B H18D 109.5 . . ?
C16 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C24 C19 C20 123.5(2) . . ?
C24 C19 N4 118.4(2) . . ?
C20 C19 N4 118.1(2) . . ?
C21 C20 C19 117.0(2) . . ?
C21 C20 C25 120.9(2) . . ?
C19 C20 C25 122.1(2) . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 117.1(2) . . ?
C23 C24 C28 119.9(2) . . ?
C19 C24 C28 123.0(2) . . ?
C26 C25 C20 113.4(2) . . ?
C26 C25 C27 110.6(3) . . ?
C20 C25 C27 110.0(3) . . ?
C26 C25 H25 107.5 . . ?
C20 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
C29 C28 C30 110.9(3) . . ?
C29 C28 C24 110.2(2) . . ?
C30 C28 C24 112.7(2) . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C24 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30C 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
C28 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
F6 P1 F2 178.2(2) . . ?
F6 P1 F5 89.4(2) . . ?
F2 P1 F5 88.9(2) . . ?
F6 P1 F3 88.48(17) . . ?
F2 P1 F3 93.26(19) . . ?
F5 P1 F3 177.86(19) . . ?
F6 P1 F1 89.58(16) . . ?
F2 P1 F1 90.23(15) . . ?
F5 P1 F1 90.18(14) . . ?
F3 P1 F1 89.66(12) . . ?
F6 P1 F4 92.54(18) . . ?
F2 P1 F4 87.69(16) . . ?
F5 P1 F4 91.18(15) . . ?
F3 P1 F4 89.06(14) . . ?
F1 P1 F4 177.49(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -177.3(3) . . . . ?
C3 N2 C1 S1 3.7(4) . . . . ?
C2 N1 C1 N2 1.1(5) . . . . ?
C2 N1 C1 S1 -179.9(3) . . . . ?
Au1 S1 C1 N2 -167.3(2) . . . . ?
Au1 S1 C1 N1 13.7(3) . . . . ?
C5 N3 C4 N4 -0.8(3) . . . . ?
C7 N3 C4 N4 -176.9(2) . . . . ?
C5 N3 C4 Au1 175.1(2) . . . . ?
C7 N3 C4 Au1 -0.9(4) . . . . ?
C6 N4 C4 N3 0.7(3) . . . . ?
C19 N4 C4 N3 179.5(2) . . . . ?
C6 N4 C4 Au1 -175.88(18) . . . . ?
C19 N4 C4 Au1 2.9(3) . . . . ?
C4 N3 C5 C6 0.7(3) . . . . ?
C7 N3 C5 C6 176.8(2) . . . . ?
N3 C5 C6 N4 -0.3(3) . . . . ?
C4 N4 C6 C5 -0.2(3) . . . . ?
C19 N4 C6 C5 -179.0(2) . . . . ?
C4 N3 C7 C12 87.7(3) . . . . ?
C5 N3 C7 C12 -87.9(3) . . . . ?
C4 N3 C7 C8 -94.5(3) . . . . ?
C5 N3 C7 C8 89.9(3) . . . . ?
C12 C7 C8 C9 1.7(4) . . . . ?
N3 C7 C8 C9 -175.9(2) . . . . ?
C12 C7 C8 C13 -178.1(3) . . . . ?
N3 C7 C8 C13 4.2(4) . . . . ?
C7 C8 C9 C10 -1.8(4) . . . . ?
C13 C8 C9 C10 178.1(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 1.4(5) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
N3 C7 C12 C11 177.5(2) . . . . ?
C8 C7 C12 C16 179.6(3) . . . . ?
N3 C7 C12 C16 -2.8(4) . . . . ?
C10 C11 C12 C7 -1.4(4) . . . . ?
C10 C11 C12 C16 178.8(3) . . . . ?
C9 C8 C13 C14B -46.8(9) . . . . ?
C7 C8 C13 C14B 133.0(8) . . . . ?
C9 C8 C13 C14A -84.2(5) . . . . ?
C7 C8 C13 C14A 95.7(5) . . . . ?
C9 C8 C13 C15B 82.4(7) . . . . ?
C7 C8 C13 C15B -97.8(7) . . . . ?
C9 C8 C13 C15A 34.5(6) . . . . ?
C7 C8 C13 C15A -145.6(5) . . . . ?
C7 C12 C16 C17A 118.0(8) . . . . ?
C11 C12 C16 C17A -62.3(9) . . . . ?
C7 C12 C16 C18B -151.1(11) . . . . ?
C11 C12 C16 C18B 28.6(12) . . . . ?
C7 C12 C16 C18A -110.9(7) . . . . ?
C11 C12 C16 C18A 68.8(7) . . . . ?
C7 C12 C16 C17B 96.6(8) . . . . ?
C11 C12 C16 C17B -83.7(8) . . . . ?
C4 N4 C19 C24 -80.5(3) . . . . ?
C6 N4 C19 C24 98.1(3) . . . . ?
C4 N4 C19 C20 98.1(3) . . . . ?
C6 N4 C19 C20 -83.2(3) . . . . ?
C24 C19 C20 C21 -0.5(4) . . . . ?
N4 C19 C20 C21 -179.1(2) . . . . ?
C24 C19 C20 C25 177.6(2) . . . . ?
N4 C19 C20 C25 -0.9(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C25 C20 C21 C22 -177.7(3) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C22 C23 C24 C19 0.8(4) . . . . ?
C22 C23 C24 C28 -177.2(2) . . . . ?
C20 C19 C24 C23 -0.1(4) . . . . ?
N4 C19 C24 C23 178.5(2) . . . . ?
C20 C19 C24 C28 177.8(2) . . . . ?
N4 C19 C24 C28 -3.6(3) . . . . ?
C21 C20 C25 C26 -40.6(4) . . . . ?
C19 C20 C25 C26 141.3(3) . . . . ?
C21 C20 C25 C27 83.8(3) . . . . ?
C19 C20 C25 C27 -94.3(3) . . . . ?
C23 C24 C28 C29 67.6(4) . . . . ?
C19 C24 C28 C29 -110.2(3) . . . . ?
C23 C24 C28 C30 -56.9(3) . . . . ?
C19 C24 C28 C30 125.3(3) . . . . ?

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
N2 H2N F4 0.843(18) 2.13(3) 2.814(3) 139(3) 2_645
C3 H3A S1 0.98 3.01 3.983(4) 175 3_656
C5 H5 F3 0.95 2.39 3.281(4) 155 1_455
C6 H6 F1 0.95 2.48 3.118(3) 125 1_455

_refine_diff_density_max         0.900
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.064

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1879619'
loop_
_audit_author_name
_audit_author_address
'Mohammed Fettouhi'
;KFUPM
Saudi Arabia
;
_audit_update_record             
;
2018-11-17 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H40 Au F6 N4 P S'
_chemical_formula_sum            'C28 H40 Au F6 N4 P S'
_chemical_formula_weight         806.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.2495(8)
_cell_length_b                   15.4744(14)
_cell_length_c                   23.370(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.419(2)
_cell_angle_gamma                90
_cell_volume                     3324.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6788
_cell_measurement_theta_min      2.194
_cell_measurement_theta_max      28.287

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.594
_shelx_estimated_absorpt_T_min   0.154
_shelx_estimated_absorpt_T_max   0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_process_details   'SADABS. Ver. 2014/5. (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23485
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8236
_reflns_number_gt                6593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1101P)²+0.0510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8236
_refine_ls_number_parameters     396
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
AU1 Au 0.61248(2) 0.49429(2) 0.23180(2) 0.04667(11) Uani 1 1 d . . . . .
S1 S 0.7106(2) 0.58871(9) 0.17051(6) 0.0727(4) Uani 1 1 d . . . . .
N1 N 0.5351(4) 0.4013(2) 0.33986(14) 0.0461(8) Uani 1 1 d . . . . .
N2 N 0.4325(4) 0.3455(2) 0.26201(14) 0.0441(8) Uani 1 1 d . . . . .
N3 N 0.6264(9) 0.4644(5) 0.0951(3) 0.100(2) Uani 1 1 d . . . . .
H3A H 0.629828 0.437172 0.062276 0.120 Uiso 1 1 calc R U . . .
H3B H 0.564516 0.447742 0.118925 0.120 Uiso 1 1 calc R U . . .
N4 N 0.8059(7) 0.5538(4) 0.0722(2) 0.0860(16) Uani 1 1 d . . . . .
H4A H 0.807511 0.525647 0.039550 0.103 Uiso 1 1 calc R U . . .
H4B H 0.865294 0.597526 0.080473 0.103 Uiso 1 1 calc R U . . .
C1 C 0.5240(5) 0.4088(3) 0.28148(17) 0.0412(9) Uani 1 1 d . . . . .
C2 C 0.3857(6) 0.2990(3) 0.3073(2) 0.0537(11) Uani 1 1 d . . . . .
H2 H 0.320847 0.251171 0.304455 0.064 Uiso 1 1 calc R U . . .
C3 C 0.4494(6) 0.3345(3) 0.3556(2) 0.0559(13) Uani 1 1 d . . . . .
H3 H 0.437843 0.317004 0.393740 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6205(6) 0.4576(3) 0.37905(19) 0.0499(11) Uani 1 1 d . . . . .
C5 C 0.5583(6) 0.5354(4) 0.3950(2) 0.0553(12) Uani 1 1 d . . . . .
C6 C 0.4045(6) 0.5609(4) 0.3740(2) 0.0639(13) Uani 1 1 d . . . . .
H6 H 0.362218 0.513963 0.347892 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3959(9) 0.6442(5) 0.3396(3) 0.094(2) Uani 1 1 d . . . . .
H7A H 0.429221 0.692415 0.364927 0.141 Uiso 1 1 calc R U . . .
H7B H 0.294993 0.654367 0.323385 0.141 Uiso 1 1 calc R U . . .
H7C H 0.457821 0.639620 0.308394 0.141 Uiso 1 1 calc R U . . .
C8 C 0.3119(9) 0.5671(7) 0.4240(4) 0.115(3) Uani 1 1 d . . . . .
H8A H 0.324833 0.514691 0.447526 0.173 Uiso 1 1 calc R U . . .
H8B H 0.209253 0.573090 0.408833 0.173 Uiso 1 1 calc R U . . .
H8C H 0.342200 0.617589 0.447684 0.173 Uiso 1 1 calc R U . . .
C9 C 0.6458(7) 0.5890(3) 0.4324(2) 0.0633(13) Uani 1 1 d . . . . .
H9 H 0.608153 0.642661 0.443804 0.076 Uiso 1 1 calc R U . . .
C10 C 0.7849(7) 0.5658(4) 0.4531(2) 0.0702(16) Uani 1 1 d . . . . .
H10 H 0.841417 0.603312 0.478872 0.084 Uiso 1 1 calc R U . . .
C11 C 0.8442(8) 0.4886(4) 0.4370(3) 0.0639(16) Uani 1 1 d . . . . .
H11 H 0.941041 0.473904 0.451567 0.077 Uiso 1 1 calc R U . . .
C12 C 0.7627(6) 0.4324(3) 0.39966(18) 0.0530(11) Uani 1 1 d . . . . .
C13 C 0.8281(7) 0.3471(4) 0.3839(2) 0.0658(14) Uani 1 1 d . . . . .
H13 H 0.758065 0.319290 0.353775 0.079 Uiso 1 1 calc R U . . .
C14 C 0.8466(9) 0.2870(4) 0.4354(3) 0.097(2) Uani 1 1 d . . . . .
H14A H 0.916270 0.312146 0.465531 0.146 Uiso 1 1 calc R U . . .
H14B H 0.882824 0.230964 0.423720 0.146 Uiso 1 1 calc R U . . .
H14C H 0.752536 0.279101 0.450320 0.146 Uiso 1 1 calc R U . . .
C15 C 0.9708(11) 0.3580(7) 0.3590(5) 0.136(4) Uani 1 1 d . . . . .
H15A H 0.958757 0.399992 0.327480 0.204 Uiso 1 1 calc R U . . .
H15B H 1.001035 0.302264 0.344363 0.204 Uiso 1 1 calc R U . . .
H15C H 1.045070 0.378688 0.389073 0.204 Uiso 1 1 calc R U . . .
C16 C 0.3898(5) 0.3324(3) 0.20075(18) 0.0437(9) Uani 1 1 d . . . . .
C17 C 0.2786(6) 0.3831(3) 0.1738(2) 0.0523(11) Uani 1 1 d . . . . .
C18 C 0.1849(7) 0.4416(4) 0.2073(3) 0.0639(14) Uani 1 1 d . . . . .
H18 H 0.223203 0.437772 0.248962 0.077 Uiso 1 1 calc R U . . .
C19 C 0.1939(11) 0.5358(5) 0.1891(4) 0.099(3) Uani 1 1 d . . . . .
H19A H 0.295799 0.554397 0.193615 0.148 Uiso 1 1 calc R U . . .
H19B H 0.138058 0.571719 0.213258 0.148 Uiso 1 1 calc R U . . .
H19C H 0.153628 0.541785 0.148687 0.148 Uiso 1 1 calc R U . . .
C20 C 0.0283(8) 0.4097(5) 0.2011(4) 0.102(2) Uani 1 1 d . . . . .
H20A H -0.011944 0.412370 0.160483 0.154 Uiso 1 1 calc R U . . .
H20B H -0.029696 0.446243 0.224021 0.154 Uiso 1 1 calc R U . . .
H20C H 0.025676 0.349835 0.214643 0.154 Uiso 1 1 calc R U . . .
C21 C 0.2482(7) 0.3760(4) 0.1141(2) 0.0663(14) Uani 1 1 d . . . . .
H21 H 0.171004 0.408411 0.094296 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3314(8) 0.3211(5) 0.0838(2) 0.0760(19) Uani 1 1 d . . . . .
H22 H 0.313690 0.318673 0.043045 0.091 Uiso 1 1 calc R U . . .
C23 C 0.4376(6) 0.2710(4) 0.1117(2) 0.0617(13) Uani 1 1 d . . . . .
H23 H 0.489703 0.232149 0.090113 0.074 Uiso 1 1 calc R U . . .
C24 C 0.4719(5) 0.2754(3) 0.17166(19) 0.0505(10) Uani 1 1 d . . . . .
C25 C 0.5885(6) 0.2184(4) 0.2025(3) 0.0683(14) Uani 1 1 d . . . . .
H25 H 0.581099 0.222966 0.244766 0.082 Uiso 1 1 calc R U . . .
C26 C 0.7381(8) 0.2510(6) 0.1916(4) 0.115(3) Uani 1 1 d . . . . .
H26A H 0.750029 0.310916 0.204826 0.173 Uiso 1 1 calc R U . . .
H26B H 0.747520 0.248193 0.150278 0.173 Uiso 1 1 calc R U . . .
H26C H 0.813167 0.214836 0.212637 0.173 Uiso 1 1 calc R U . . .
C27 C 0.5707(8) 0.1245(4) 0.1859(3) 0.0866(19) Uani 1 1 d . . . . .
H27A H 0.471038 0.105992 0.189991 0.130 Uiso 1 1 calc R U . . .
H27B H 0.639420 0.089489 0.211009 0.130 Uiso 1 1 calc R U . . .
H27C H 0.589920 0.117107 0.145765 0.130 Uiso 1 1 calc R U . . .
C28 C 0.7142(8) 0.5303(4) 0.1088(3) 0.0650(15) Uani 1 1 d . . . . .
P1 P 0.1730(3) 0.66582(11) 0.02195(7) 0.0893(6) Uani 1 1 d D . . . .
F1 F 0.2966(16) 0.6040(10) 0.0216(5) 0.135(3) Uani 0.5 1 d D . P . .
F2 F 0.193(3) 0.5661(6) 0.0308(5) 0.188(6) Uani 0.5 1 d D . P . .
F3 F 0.066(2) 0.5885(12) -0.0003(8) 0.194(7) Uani 0.5 1 d D . P . .
F4 F 0.1161(17) 0.6481(10) -0.0397(4) 0.145(4) Uani 0.5 1 d D . P . .
F5 F 0.181(2) 0.6812(7) -0.0443(4) 0.136(4) Uani 0.5 1 d D . P . .
F6 F 0.3222(16) 0.6752(15) -0.0045(7) 0.201(6) Uani 0.5 1 d D . P . .
F7 F 0.0321(14) 0.7277(10) 0.0102(5) 0.135(3) Uani 0.5 1 d D . P . .
F8 F 0.209(3) 0.7598(7) 0.0222(6) 0.188(6) Uani 0.5 1 d D . P . .
F9 F 0.232(2) 0.7534(10) 0.0422(8) 0.194(7) Uani 0.5 1 d D . P . .
F10 F 0.2669(16) 0.6715(10) 0.0850(4) 0.145(4) Uani 0.5 1 d D . P . .
F11 F 0.1170(19) 0.6592(8) 0.0814(4) 0.136(4) Uani 0.5 1 d D . P . .
F12 F 0.0504(18) 0.6539(16) 0.0570(8) 0.201(6) Uani 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
AU1 C1 1.995(4) . ?
AU1 S1 2.3024(13) . ?
S1 C28 1.706(6) . ?
N1 C1 1.362(5) . ?
N1 C3 1.378(6) . ?
N1 C4 1.435(6) . ?
N2 C1 1.341(5) . ?
N2 C2 1.389(5) . ?
N2 C16 1.456(5) . ?
N3 C28 1.320(9) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N4 C28 1.321(7) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C2 C3 1.331(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.402(8) . ?
C4 C12 1.405(7) . ?
C5 C9 1.397(8) . ?
C5 C6 1.504(8) . ?
C6 C7 1.517(9) . ?
C6 C8 1.526(9) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.370(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.514(7) . ?
C13 C15 1.510(10) . ?
C13 C14 1.516(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.388(6) . ?
C16 C24 1.390(6) . ?
C17 C21 1.396(7) . ?
C17 C18 1.528(8) . ?
C18 C20 1.522(10) . ?
C18 C19 1.523(10) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.391(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.359(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.512(7) . ?
C25 C27 1.508(8) . ?
C25 C26 1.521(9) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
P1 F12 1.483(10) . ?
P1 F1 1.491(9) . ?
P1 F8 1.492(10) . ?
P1 F4 1.502(9) . ?
P1 F9 1.516(10) . ?
P1 F11 1.539(9) . ?
P1 F2 1.564(9) . ?
P1 F5 1.578(8) . ?
P1 F6 1.581(9) . ?
P1 F3 1.603(9) . ?
P1 F7 1.616(9) . ?
P1 F10 1.628(9) . ?
F1 F2 1.16(2) . ?
F1 F6 1.295(19) . ?
F2 F3 1.36(2) . ?
F3 F4 1.418(19) . ?
F3 F12 1.70(2) . ?
F4 F5 0.809(16) . ?
F5 F6 1.52(2) . ?
F7 F12 1.58(3) . ?
F7 F8 1.70(2) . ?
F9 F10 1.63(2) . ?
F10 F11 1.393(18) . ?
F11 F12 0.80(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
C1 AU1 S1 177.12(12) . . ?
C28 S1 AU1 103.6(2) . . ?
C1 N1 C3 110.4(4) . . ?
C1 N1 C4 124.2(4) . . ?
C3 N1 C4 125.3(4) . . ?
C1 N2 C2 111.0(4) . . ?
C1 N2 C16 121.8(3) . . ?
C2 N2 C16 127.2(4) . . ?
C28 N3 H3A 120.0 . . ?
C28 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C28 N4 H4A 120.0 . . ?
C28 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N2 C1 N1 104.6(3) . . ?
N2 C1 AU1 124.9(3) . . ?
N1 C1 AU1 130.5(3) . . ?
C3 C2 N2 106.6(4) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 107.4(4) . . ?
C2 C3 H3 126.3 . . ?
N1 C3 H3 126.3 . . ?
C5 C4 C12 122.9(5) . . ?
C5 C4 N1 118.6(5) . . ?
C12 C4 N1 118.5(4) . . ?
C9 C5 C4 116.7(5) . . ?
C9 C5 C6 120.6(5) . . ?
C4 C5 C6 122.7(5) . . ?
C5 C6 C7 112.7(5) . . ?
C5 C6 C8 111.0(5) . . ?
C7 C6 C8 110.6(6) . . ?
C5 C6 H6 107.4 . . ?
C7 C6 H6 107.4 . . ?
C8 C6 H6 107.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C5 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C5 C9 H9 119.3 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C4 117.5(5) . . ?
C11 C12 C13 119.6(5) . . ?
C4 C12 C13 122.9(5) . . ?
C15 C13 C12 112.8(6) . . ?
C15 C13 C14 110.4(6) . . ?
C12 C13 C14 110.8(5) . . ?
C15 C13 H13 107.6 . . ?
C12 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C24 123.7(4) . . ?
C17 C16 N2 118.2(4) . . ?
C24 C16 N2 117.8(4) . . ?
C16 C17 C21 117.7(5) . . ?
C16 C17 C18 122.5(4) . . ?
C21 C17 C18 119.7(5) . . ?
C20 C18 C19 111.4(6) . . ?
C20 C18 C17 110.3(5) . . ?
C19 C18 C17 111.8(5) . . ?
C20 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C17 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C17 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C17 C21 H21 120.1 . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.4(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C16 C24 C23 116.4(5) . . ?
C16 C24 C25 122.4(4) . . ?
C23 C24 C25 121.2(4) . . ?
C27 C25 C24 112.8(5) . . ?
C27 C25 C26 110.6(6) . . ?
C24 C25 C26 109.9(6) . . ?
C27 C25 H25 107.8 . . ?
C24 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 N4 118.6(6) . . ?
N3 C28 S1 123.0(4) . . ?
N4 C28 S1 118.4(5) . . ?
F12 P1 F1 123.9(13) . . ?
F12 P1 F8 107.6(14) . . ?
F1 P1 F8 117.0(13) . . ?
F12 P1 F4 107.4(10) . . ?
F1 P1 F4 93.7(8) . . ?
F8 P1 F4 103.7(8) . . ?
F12 P1 F9 102.0(9) . . ?
F1 P1 F9 109.1(11) . . ?
F8 P1 F9 19.0(12) . . ?
F4 P1 F9 122.5(10) . . ?
F12 P1 F11 30.5(8) . . ?
F1 P1 F11 107.3(8) . . ?
F8 P1 F11 99.1(9) . . ?
F4 P1 F11 137.4(9) . . ?
F9 P1 F11 85.6(8) . . ?
F12 P1 F2 83.7(14) . . ?
F1 P1 F2 44.7(9) . . ?
F8 P1 F2 159.7(15) . . ?
F4 P1 F2 88.3(7) . . ?
F9 P1 F2 143.9(12) . . ?
F11 P1 F2 82.0(8) . . ?
F12 P1 F5 133.3(11) . . ?
F1 P1 F5 88.3(7) . . ?
F8 P1 F5 79.7(7) . . ?
F4 P1 F5 30.3(6) . . ?
F9 P1 F5 96.6(9) . . ?
F11 P1 F5 162.7(10) . . ?
F2 P1 F5 105.1(7) . . ?
F12 P1 F6 169.3(12) . . ?
F1 P1 F6 49.8(8) . . ?
F8 P1 F6 73.0(13) . . ?
F4 P1 F6 82.5(8) . . ?
F9 P1 F6 75.0(9) . . ?
F11 P1 F6 139.1(10) . . ?
F2 P1 F6 92.8(11) . . ?
F5 P1 F6 57.3(8) . . ?
F12 P1 F3 66.6(8) . . ?
F1 P1 F3 88.1(10) . . ?
F8 P1 F3 149.2(14) . . ?
F4 P1 F3 54.2(8) . . ?
F9 P1 F3 162.8(12) . . ?
F11 P1 F3 89.1(8) . . ?
F2 P1 F3 50.7(9) . . ?
F5 P1 F3 83.8(8) . . ?
F6 P1 F3 118.5(8) . . ?
F12 P1 F7 60.9(10) . . ?
F1 P1 F7 169.6(7) . . ?
F8 P1 F7 66.4(10) . . ?
F4 P1 F7 75.9(8) . . ?
F9 P1 F7 77.1(12) . . ?
F11 P1 F7 81.1(7) . . ?
F2 P1 F7 133.4(12) . . ?
F5 P1 F7 82.6(7) . . ?
F6 P1 F7 127.0(11) . . ?
F3 P1 F7 85.9(11) . . ?
F12 P1 F10 82.6(8) . . ?
F1 P1 F10 73.0(8) . . ?
F8 P1 F10 81.2(8) . . ?
F4 P1 F10 166.5(9) . . ?
F9 P1 F10 62.2(10) . . ?
F11 P1 F10 52.1(7) . . ?
F2 P1 F10 83.7(8) . . ?
F5 P1 F10 143.2(8) . . ?
F6 P1 F10 87.1(9) . . ?
F3 P1 F10 125.6(10) . . ?
F7 P1 F10 117.4(8) . . ?
F2 F1 F6 135.4(14) . . ?
F2 F1 P1 70.9(9) . . ?
F6 F1 P1 68.7(8) . . ?
F1 F2 F3 117.2(11) . . ?
F1 F2 P1 64.3(6) . . ?
F3 F2 P1 66.2(7) . . ?
F2 F3 F4 100.7(12) . . ?
F2 F3 P1 63.2(6) . . ?
F4 F3 P1 59.2(5) . . ?
F2 F3 F12 82.8(14) . . ?
F4 F3 F12 100.7(12) . . ?
P1 F3 F12 53.3(5) . . ?
F5 F4 F3 143.5(17) . . ?
F5 F4 P1 80.0(11) . . ?
F3 F4 P1 66.5(7) . . ?
F4 F5 F6 118.8(17) . . ?
F4 F5 P1 69.6(9) . . ?
F6 F5 P1 61.4(6) . . ?
F1 F6 F5 98.8(10) . . ?
F1 F6 P1 61.5(5) . . ?
F5 F6 P1 61.2(6) . . ?
F12 F7 P1 55.3(6) . . ?
F12 F7 F8 94.0(8) . . ?
P1 F7 F8 53.3(5) . . ?
P1 F8 F7 60.3(8) . . ?
P1 F9 F10 62.3(7) . . ?
F11 F10 F9 86.6(11) . . ?
F11 F10 P1 60.7(5) . . ?
F9 F10 P1 55.6(6) . . ?
F12 F11 F10 138.0(15) . . ?
F12 F11 P1 70.8(10) . . ?
F10 F11 P1 67.2(6) . . ?
F11 F12 P1 78.7(13) . . ?
F11 F12 F7 116(2) . . ?
P1 F12 F7 63.7(7) . . ?
F11 F12 F3 120(2) . . ?
P1 F12 F3 60.1(6) . . ?
F7 F12 F3 84.1(12) . . ?

_refine_diff_density_max         2.089
_refine_diff_density_min         -3.315
_refine_diff_density_rms         0.174

