# 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_Au2_LiPr_2_BPh4_2
_database_code_depnum_ccdc_archive 'CCDC 1511528'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;

#===============================================================================

_vrf_PLAT420_Au2_LiPr_2_BPh4_2   
;
PROBLEM: D-H Without Acceptor      >O1     -- >H1D    ...     Please Check            
RESPONSE: Due to the packing the OH groups are surrounded by BPh4 anions and
          isopropyl wingtips. Therefore no H-bond acceptors are present.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 Au2 N8 O2, 2(C24 H20 B)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C76 H84 Au2 B2 N8 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1557.07
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   10.0106(4)
_cell_length_b                   14.8180(7)
_cell_length_c                   22.5591(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.129(2)
_cell_angle_gamma                90
_cell_volume                     3283.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.4254
_cell_measurement_theta_max      27.6097
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless


_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.147
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    4.517
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_T_max  0.7457

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           10 s per frame
dx                                  45 mm
2873 frames measured in 8 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            74721
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7833
# number of observed reflections (> n sig(I))
_reflns_number_gt                6372
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0127P)²+4.1538P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7833
_refine_ls_number_parameters     461
_refine_ls_number_restraints     113
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0495
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.106

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au Uani 0.66008(2) 0.05885(2) 0.52372(2) 1.000 0.0197(1) d . . .
O1 O Uani 0.6886(3) -0.0423(2) 0.32991(14) 0.779(5) 0.0341(11) d UP A 1
O1A O Uani 0.5896(11) 0.0421(7) 0.2837(5) 0.221(5) 0.032(3) d UP A 2
N1 N Uani 0.6753(2) 0.22408(17) 0.44779(11) 1.000 0.0217(8) d . . .
N2 N Uani 0.5828(2) 0.11571(17) 0.39123(11) 1.000 0.0199(8) d . . .
N3 N Uani 0.3683(2) 0.04183(16) 0.36129(10) 1.000 0.0185(7) d . . .
N4 N Uani 0.1619(2) 0.04177(19) 0.37375(14) 1.000 0.0357(10) d . . .
C1 C Uani 0.8779(3) 0.3101(3) 0.49659(16) 1.000 0.0350(11) d . . .
C2 C Uani 0.7350(3) 0.2797(2) 0.50078(14) 1.000 0.0252(10) d . . .
C3 C Uani 0.6416(3) 0.3575(2) 0.50728(16) 1.000 0.0352(11) d . . .
C4 C Uani 0.6323(3) 0.1380(2) 0.44954(14) 1.000 0.0203(9) d . . .
C5 C Uani 0.6516(3) 0.2554(2) 0.38907(14) 1.000 0.0270(10) d . . .
C6 C Uani 0.5939(3) 0.1880(2) 0.35334(14) 1.000 0.0264(10) d . . .
C7 C Uani 0.5157(3) 0.0295(2) 0.37273(14) 1.000 0.0219(9) d . . .
C8 C Uani 0.2888(3) 0.0141(2) 0.39972(14) 1.000 0.0211(9) d . . .
C9 C Uani 0.2915(3) 0.0856(2) 0.31156(14) 1.000 0.0281(10) d . . .
C10 C Uani 0.1627(3) 0.0853(2) 0.32018(16) 1.000 0.0350(11) d . . .
C11 C Uani 0.0524(5) 0.0368(4) 0.4125(3) 0.590(8) 0.0282(16) d DUP B 3
C11A C Uani 0.0202(9) 0.0196(5) 0.3826(4) 0.410(8) 0.0264(19) d DUP B 4
C12 C Uani -0.0530(6) 0.1093(4) 0.3941(3) 0.590(8) 0.0301(19) d DUP B 3
C12A C Uani -0.0081(11) 0.0998(6) 0.4192(4) 0.410(8) 0.035(3) d DUP B 4
C13 C Uani -0.0085(11) -0.0572(4) 0.4037(6) 0.590(8) 0.030(2) d DUP B 3
C13A C Uani 0.0133(18) -0.0690(6) 0.4155(8) 0.410(8) 0.029(3) d DUP B 4
C14 C Uani 0.5534(5) -0.0117(4) 0.3148(2) 0.779(5) 0.0270(16) d UP A 1
C14A C Uani 0.595(2) -0.0123(17) 0.3334(10) 0.221(5) 0.029(3) d UP A 2
C15 C Uani 0.6075(3) 0.7150(2) 0.30314(13) 1.000 0.0183(8) d . . .
C16 C Uani 0.4757(3) 0.7382(2) 0.31097(14) 1.000 0.0224(9) d . . .
C17 C Uani 0.3856(3) 0.7869(2) 0.26878(15) 1.000 0.0291(10) d . . .
C18 C Uani 0.4226(3) 0.8159(2) 0.21584(15) 1.000 0.0336(11) d . . .
C19 C Uani 0.5519(3) 0.7959(2) 0.20694(15) 1.000 0.0321(11) d . . .
C20 C Uani 0.6416(3) 0.7463(2) 0.24965(14) 1.000 0.0255(10) d . . .
C21 C Uani 0.8592(3) 0.6394(2) 0.34352(13) 1.000 0.0198(9) d . . .
C22 C Uani 0.9330(3) 0.7179(2) 0.33704(14) 1.000 0.0257(10) d . . .
C23 C Uani 1.0705(3) 0.7165(2) 0.33369(15) 1.000 0.0295(10) d . . .
C24 C Uani 1.1409(3) 0.6361(2) 0.33814(14) 1.000 0.0294(10) d . . .
C25 C Uani 1.0723(3) 0.5572(2) 0.34600(14) 1.000 0.0298(10) d . . .
C26 C Uani 0.9342(3) 0.5595(2) 0.34878(14) 1.000 0.0252(9) d . . .
C27 C Uani 0.6180(3) 0.5501(2) 0.33822(13) 1.000 0.0194(8) d . . .
C28 C Uani 0.6286(3) 0.4972(2) 0.28811(14) 1.000 0.0228(9) d . . .
C29 C Uani 0.5484(3) 0.4217(2) 0.27168(15) 1.000 0.0282(10) d . . .
C30 C Uani 0.4507(3) 0.3967(2) 0.30405(15) 1.000 0.0282(10) d . . .
C31 C Uani 0.4372(3) 0.4470(2) 0.35404(15) 1.000 0.0282(10) d . . .
C32 C Uani 0.5202(3) 0.5217(2) 0.37111(14) 1.000 0.0220(9) d . . .
C33 C Uani 0.7090(3) 0.6794(2) 0.42201(13) 1.000 0.0188(8) d . . .
C34 C Uani 0.7606(3) 0.6216(2) 0.47000(14) 1.000 0.0247(10) d . . .
C35 C Uani 0.7765(3) 0.6468(2) 0.52994(14) 1.000 0.0304(10) d . . .
C36 C Uani 0.7412(3) 0.7324(3) 0.54477(15) 1.000 0.0340(11) d . . .
C37 C Uani 0.6921(3) 0.7918(2) 0.49898(15) 1.000 0.0337(11) d . . .
C38 C Uani 0.6772(3) 0.7663(2) 0.43891(14) 1.000 0.0259(10) d . . .
B1 B Uani 0.7002(3) 0.6462(2) 0.35189(15) 1.000 0.0185(10) d . . .
H1A H Uiso 0.91720 0.34450 0.53290 1.000 0.0520 c RU . .
H1B H Uiso 0.87390 0.34820 0.46080 1.000 0.0520 c RU . .
H1C H Uiso 0.93460 0.25710 0.49340 1.000 0.0520 c RU . .
H1D H Uiso 0.69620 -0.09110 0.31190 0.779(5) 0.0510 c RUP A 1
H1E H Uiso 0.55000 0.01470 0.25270 0.221(5) 0.0480 c RUP A 2
H2 H Uiso 0.74220 0.24100 0.53760 1.000 0.0300 c RU . .
H3A H Uiso 0.67930 0.39190 0.54380 1.000 0.0530 c RU . .
H3B H Uiso 0.55160 0.33420 0.51040 1.000 0.0530 c RU . .
H3C H Uiso 0.63320 0.39690 0.47190 1.000 0.0530 c RU . .
H5 H Uiso 0.67230 0.31400 0.37630 1.000 0.0320 c RU . .
H6 H Uiso 0.56620 0.18940 0.31060 1.000 0.0320 c RU . .
H7 H Uiso 0.54120 -0.01460 0.40660 1.000 0.0260 c RU A 1
H9 H Uiso 0.32380 0.11060 0.27820 1.000 0.0340 c RU . .
H10 H Uiso 0.08610 0.11070 0.29400 1.000 0.0420 c RU . .
H11A H Uiso 0.09580 0.04520 0.45590 0.590(8) 0.0340 c RUP B 3
H11B H Uiso -0.04430 0.01880 0.34280 0.410(8) 0.0310 c RUP B 4
H12A H Uiso -0.12280 0.10490 0.41900 0.590(8) 0.0450 c RUP B 3
H12B H Uiso -0.09540 0.10150 0.35150 0.590(8) 0.0450 c RUP B 3
H12C H Uiso -0.00930 0.16870 0.39980 0.590(8) 0.0450 c RUP B 3
H12D H Uiso -0.09970 0.09450 0.42820 0.410(8) 0.0530 c RUP B 4
H12E H Uiso -0.00210 0.15520 0.39610 0.410(8) 0.0530 c RUP B 4
H12F H Uiso 0.05900 0.10190 0.45700 0.410(8) 0.0530 c RUP B 4
H13A H Uiso -0.07990 -0.06360 0.42770 0.590(8) 0.0450 c RUP B 3
H13B H Uiso 0.06280 -0.10220 0.41690 0.590(8) 0.0450 c RUP B 3
H13C H Uiso -0.04780 -0.06660 0.36090 0.590(8) 0.0450 c RUP B 3
H13D H Uiso -0.08160 -0.08220 0.41770 0.410(8) 0.0430 c RUP B 4
H13E H Uiso 0.06770 -0.06460 0.45650 0.410(8) 0.0430 c RUP B 4
H13F H Uiso 0.04910 -0.11760 0.39360 0.410(8) 0.0430 c RUP B 4
H14A H Uiso 0.49170 -0.06250 0.30010 0.779(5) 0.0320 c RUP A 1
H14B H Uiso 0.54460 0.03440 0.28260 0.779(5) 0.0320 c RUP A 1
H14C H Uiso 0.69020 -0.01990 0.35470 0.221(5) 0.0340 c RUP A 2
H14D H Uiso 0.55710 -0.07260 0.32070 0.221(5) 0.0340 c RUP A 2
H16 H Uiso 0.44740 0.71960 0.34690 1.000 0.0270 c RU . .
H17 H Uiso 0.29750 0.80060 0.27610 1.000 0.0350 c RU . .
H18 H Uiso 0.36060 0.84860 0.18640 1.000 0.0400 c RU . .
H19 H Uiso 0.58000 0.81630 0.17130 1.000 0.0380 c RU . .
H20 H Uiso 0.72960 0.73330 0.24200 1.000 0.0310 c RU . .
H22 H Uiso 0.88750 0.77440 0.33480 1.000 0.0310 c RU . .
H23 H Uiso 1.11600 0.77120 0.32830 1.000 0.0360 c RU . .
H24 H Uiso 1.23460 0.63480 0.33590 1.000 0.0350 c RU . .
H25 H Uiso 1.11940 0.50120 0.34950 1.000 0.0360 c RU . .
H26 H Uiso 0.88960 0.50450 0.35450 1.000 0.0300 c RU . .
H28 H Uiso 0.69340 0.51370 0.26430 1.000 0.0270 c RU . .
H29 H Uiso 0.56080 0.38690 0.23780 1.000 0.0340 c RU . .
H30 H Uiso 0.39380 0.34590 0.29220 1.000 0.0340 c RU . .
H31 H Uiso 0.37080 0.43060 0.37700 1.000 0.0340 c RU . .
H32 H Uiso 0.51030 0.55440 0.40620 1.000 0.0260 c RU . .
H34 H Uiso 0.78590 0.56210 0.46100 1.000 0.0300 c RU . .
H35 H Uiso 0.81180 0.60500 0.56090 1.000 0.0370 c RU . .
H36 H Uiso 0.75070 0.75010 0.58580 1.000 0.0410 c RU . .
H37 H Uiso 0.66810 0.85120 0.50860 1.000 0.0400 c RU . .
H38 H Uiso 0.64420 0.80920 0.40830 1.000 0.0310 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C4 2.018(3) . . yes
Au1 C8 2.018(3) . 3_656 yes
O1 C14 1.406(6) . . yes
O1A C14A 1.37(3) . . yes
N1 C4 1.349(4) . . yes
N1 C5 1.380(4) . . yes
N1 C2 1.480(4) . . yes
O1 H1D 0.8400 . . no
O1A H1E 0.8400 . . no
N2 C6 1.388(4) . . yes
N2 C7 1.466(4) . . yes
N2 C4 1.354(4) . . yes
N3 C9 1.392(4) . . yes
N3 C8 1.349(4) . . yes
N3 C7 1.460(4) . . yes
N4 C11 1.530(6) . . yes
N4 C11A 1.506(9) . . yes
N4 C8 1.356(4) . . yes
N4 C10 1.371(5) . . yes
C1 C2 1.520(4) . . no
C2 C3 1.509(4) . . no
C5 C6 1.342(4) . . no
C7 C14A 1.44(2) . . no
C7 C14 1.554(6) . . no
C9 C10 1.341(4) . . no
C11 C12 1.507(8) . . no
C11 C13 1.518(9) . . no
C11A C13A 1.516(14) . . no
C11A C12A 1.505(12) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2 1.0000 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C3 H3C 0.9800 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 1.0000 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11A 1.0000 . . no
C11A H11B 1.0000 . . no
C12 H12A 0.9800 . . no
C12 H12C 0.9800 . . no
C12 H12B 0.9800 . . no
C12A H12E 0.9800 . . no
C12A H12F 0.9800 . . no
C12A H12D 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13C 0.9800 . . no
C13 H13B 0.9800 . . no
C13A H13E 0.9800 . . no
C13A H13F 0.9800 . . no
C13A H13D 0.9800 . . no
C14 H14A 0.9900 . . no
C14 H14B 0.9900 . . no
C14A H14C 0.9900 . . no
C14A H14D 0.9900 . . no
C15 C16 1.407(4) . . no
C15 C20 1.395(4) . . no
C15 B1 1.648(4) . . yes
C16 C17 1.382(4) . . no
C17 C18 1.385(5) . . no
C18 C19 1.380(4) . . no
C19 C20 1.393(4) . . no
C21 C22 1.401(4) . . no
C21 C26 1.395(4) . . no
C21 B1 1.642(4) . . yes
C22 C23 1.393(4) . . no
C23 C24 1.378(4) . . no
C24 C25 1.385(4) . . no
C25 C26 1.396(4) . . no
C27 C28 1.396(4) . . no
C27 C32 1.402(4) . . no
C27 B1 1.644(4) . . yes
C28 C29 1.385(4) . . no
C29 C30 1.379(4) . . no
C30 C31 1.380(5) . . no
C31 C32 1.393(4) . . no
C33 C34 1.399(4) . . no
C33 C38 1.397(4) . . no
C33 B1 1.643(4) . . yes
C34 C35 1.382(4) . . no
C35 C36 1.375(5) . . no
C36 C37 1.374(5) . . no
C37 C38 1.387(5) . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C34 H34 0.9500 . . no
C35 H35 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Au1 C8 172.98(12) . . 3_656 yes
C2 N1 C4 125.8(2) . . . yes
C2 N1 C5 123.8(2) . . . yes
C4 N1 C5 110.4(2) . . . yes
C14 O1 H1D 109.00 . . . no
C14A O1A H1E 110.00 . . . no
C4 N2 C7 123.4(2) . . . yes
C6 N2 C7 125.7(2) . . . yes
C4 N2 C6 110.6(2) . . . yes
C8 N3 C9 110.9(2) . . . yes
C7 N3 C8 123.4(2) . . . yes
C7 N3 C9 125.7(2) . . . yes
C8 N4 C11A 134.8(4) . . . yes
C10 N4 C11 130.8(3) . . . yes
C10 N4 C11A 112.7(4) . . . yes
C8 N4 C10 111.0(2) . . . yes
C8 N4 C11 117.0(3) . . . yes
N1 C2 C1 110.7(3) . . . yes
N1 C2 C3 110.1(2) . . . yes
C1 C2 C3 112.8(3) . . . no
Au1 C4 N1 125.5(2) . . . yes
N1 C4 N2 105.1(3) . . . yes
Au1 C4 N2 129.0(2) . . . yes
N1 C5 C6 107.5(3) . . . yes
N2 C6 C5 106.3(3) . . . yes
N2 C7 C14A 105.9(10) . . . yes
N2 C7 N3 109.5(2) . . . yes
N2 C7 C14 114.2(3) . . . yes
N3 C7 C14A 127.1(9) . . . yes
N3 C7 C14 107.6(3) . . . yes
Au1 C8 N3 129.0(2) 3_656 . . yes
Au1 C8 N4 126.4(2) 3_656 . . yes
N3 C8 N4 104.5(3) . . . yes
N3 C9 C10 106.2(3) . . . yes
N4 C10 C9 107.4(3) . . . yes
N4 C11 C12 110.4(5) . . . yes
C12 C11 C13 112.1(6) . . . no
N4 C11 C13 106.5(6) . . . yes
N4 C11A C12A 100.5(6) . . . yes
C12A C11A C13A 112.6(9) . . . no
N4 C11A C13A 112.8(9) . . . yes
O1 C14 C7 107.6(3) . . . yes
O1A C14A C7 108.1(17) . . . yes
C2 C1 H1A 109.00 . . . no
C2 C1 H1B 109.00 . . . no
C2 C1 H1C 109.00 . . . no
H1A C1 H1B 110.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
N1 C2 H2 108.00 . . . no
C1 C2 H2 108.00 . . . no
C3 C2 H2 108.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C2 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3B C3 H3C 109.00 . . . no
N1 C5 H5 126.00 . . . no
C6 C5 H5 126.00 . . . no
N2 C6 H6 127.00 . . . no
C5 C6 H6 127.00 . . . no
N2 C7 H7 108.00 . . . no
N3 C7 H7 108.00 . . . no
C14 C7 H7 109.00 . . . no
C14A C7 H7 96.00 . . . no
N3 C9 H9 127.00 . . . no
C10 C9 H9 127.00 . . . no
N4 C10 H10 126.00 . . . no
C9 C10 H10 126.00 . . . no
N4 C11 H11A 109.00 . . . no
C12 C11 H11A 109.00 . . . no
C13 C11 H11A 109.00 . . . no
C12A C11A H11B 110.00 . . . no
C13A C11A H11B 110.00 . . . no
N4 C11A H11B 110.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 110.00 . . . no
H12B C12 H12C 109.00 . . . no
H12A C12 H12C 110.00 . . . no
C11 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
C11A C12A H12E 109.00 . . . no
C11A C12A H12F 109.00 . . . no
H12D C12A H12E 109.00 . . . no
H12D C12A H12F 110.00 . . . no
C11A C12A H12D 109.00 . . . no
H12E C12A H12F 110.00 . . . no
C11 C13 H13B 110.00 . . . no
C11 C13 H13C 110.00 . . . no
C11 C13 H13A 109.00 . . . no
H13B C13 H13C 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
C11A C13A H13F 110.00 . . . no
C11A C13A H13E 110.00 . . . no
H13E C13A H13F 110.00 . . . no
H13D C13A H13E 109.00 . . . no
H13D C13A H13F 109.00 . . . no
C11A C13A H13D 109.00 . . . no
O1 C14 H14A 110.00 . . . no
O1 C14 H14B 110.00 . . . no
C7 C14 H14A 110.00 . . . no
C7 C14 H14B 110.00 . . . no
H14A C14 H14B 109.00 . . . no
O1A C14A H14C 110.00 . . . no
O1A C14A H14D 110.00 . . . no
C7 C14A H14C 110.00 . . . no
C7 C14A H14D 110.00 . . . no
H14C C14A H14D 109.00 . . . no
C16 C15 C20 114.8(3) . . . no
C16 C15 B1 119.2(3) . . . yes
C20 C15 B1 125.6(3) . . . yes
C15 C16 C17 123.0(3) . . . no
C16 C17 C18 120.6(3) . . . no
C17 C18 C19 118.3(3) . . . no
C18 C19 C20 120.7(3) . . . no
C15 C20 C19 122.7(3) . . . no
C22 C21 C26 115.3(3) . . . no
C22 C21 B1 120.2(3) . . . yes
C26 C21 B1 124.1(3) . . . yes
C21 C22 C23 122.7(3) . . . no
C22 C23 C24 120.4(3) . . . no
C23 C24 C25 118.7(3) . . . no
C24 C25 C26 120.3(3) . . . no
C21 C26 C25 122.6(3) . . . no
C28 C27 C32 115.5(3) . . . no
C28 C27 B1 121.7(3) . . . yes
C32 C27 B1 122.4(3) . . . yes
C27 C28 C29 122.6(3) . . . no
C28 C29 C30 120.6(3) . . . no
C29 C30 C31 118.6(3) . . . no
C30 C31 C32 120.5(3) . . . no
C27 C32 C31 122.2(3) . . . no
C34 C33 C38 115.0(3) . . . no
C34 C33 B1 120.3(3) . . . yes
C38 C33 B1 124.5(3) . . . yes
C33 C34 C35 123.2(3) . . . no
C34 C35 C36 120.1(3) . . . no
C35 C36 C37 118.7(3) . . . no
C36 C37 C38 121.0(3) . . . no
C33 C38 C37 122.1(3) . . . no
C15 B1 C21 113.3(2) . . . yes
C15 B1 C27 102.3(2) . . . yes
C15 B1 C33 112.1(2) . . . yes
C21 B1 C27 112.7(2) . . . yes
C21 B1 C33 104.8(2) . . . yes
C27 B1 C33 111.8(2) . . . yes
C15 C16 H16 119.00 . . . no
C17 C16 H16 118.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 121.00 . . . no
C19 C18 H18 121.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C15 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C22 H22 119.00 . . . no
C23 C22 H22 119.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 121.00 . . . no
C25 C24 H24 121.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C21 C26 H26 119.00 . . . no
C25 C26 H26 119.00 . . . no
C27 C28 H28 119.00 . . . no
C29 C28 H28 119.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 120.00 . . . no
C29 C30 H30 121.00 . . . no
C31 C30 H30 121.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C27 C32 H32 119.00 . . . no
C31 C32 H32 119.00 . . . no
C33 C34 H34 118.00 . . . no
C35 C34 H34 118.00 . . . no
C34 C35 H35 120.00 . . . no
C36 C35 H35 120.00 . . . no
C35 C36 H36 121.00 . . . no
C37 C36 H36 121.00 . . . no
C36 C37 H37 119.00 . . . no
C38 C37 H37 119.00 . . . no
C33 C38 H38 119.00 . . . no
C37 C38 H38 119.00 . . . no

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
C4 N1 C2 C1 120.5(3) . . . . no
C5 N1 C2 C1 -61.9(4) . . . . no
C4 N1 C2 C3 -114.2(3) . . . . no
C5 N1 C2 C3 63.5(3) . . . . no
C2 N1 C4 Au1 -8.1(4) . . . . no
C5 N1 C4 Au1 174.0(2) . . . . no
C2 N1 C4 N2 178.5(2) . . . . no
C5 N1 C4 N2 0.6(3) . . . . no
C2 N1 C5 C6 -178.4(3) . . . . no
C4 N1 C5 C6 -0.5(3) . . . . no
C6 N2 C4 Au1 -173.6(2) . . . . no
C7 N2 C4 N1 -175.2(2) . . . . no
C7 N2 C4 Au1 11.7(4) . . . . no
C6 N2 C4 N1 -0.5(3) . . . . no
C4 N2 C7 N3 99.2(3) . . . . no
C4 N2 C6 C5 0.2(3) . . . . no
C7 N2 C6 C5 174.8(3) . . . . no
C6 N2 C7 C14 45.9(4) . . . . no
C6 N2 C7 N3 -74.7(3) . . . . no
C4 N2 C7 C14 -140.2(3) . . . . no
C7 N3 C8 Au1 -6.1(4) . . . 3_656 no
C8 N3 C7 N2 -104.3(3) . . . . no
C9 N3 C7 N2 73.4(3) . . . . no
C8 N3 C7 C14 131.2(3) . . . . no
C9 N3 C7 C14 -51.2(4) . . . . no
C9 N3 C8 N4 -0.6(3) . . . . no
C8 N3 C9 C10 0.6(3) . . . . no
C7 N3 C8 N4 177.4(3) . . . . no
C7 N3 C9 C10 -177.3(3) . . . . no
C9 N3 C8 Au1 176.0(2) . . . 3_656 no
C8 N4 C11 C12 150.1(4) . . . . no
C10 N4 C8 N3 0.3(3) . . . . no
C10 N4 C11 C12 -15.8(7) . . . . no
C10 N4 C8 Au1 -176.3(2) . . . 3_656 no
C11 N4 C8 Au1 15.1(5) . . . 3_656 no
C11 N4 C8 N3 -168.3(3) . . . . no
C10 N4 C11 C13 106.1(6) . . . . no
C8 N4 C10 C9 0.0(4) . . . . no
C11 N4 C10 C9 166.6(4) . . . . no
C8 N4 C11 C13 -88.0(6) . . . . no
N1 C5 C6 N2 0.1(3) . . . . no
N2 C7 C14 O1 71.3(4) . . . . no
N3 C7 C14 O1 -167.0(3) . . . . no
N3 C9 C10 N4 -0.4(3) . . . . no
C20 C15 C16 C17 1.0(4) . . . . no
B1 C15 C16 C17 -172.4(3) . . . . no
C16 C15 C20 C19 -0.6(4) . . . . no
B1 C15 C20 C19 172.3(3) . . . . no
C16 C15 B1 C21 -170.2(3) . . . . no
C16 C15 B1 C27 68.2(3) . . . . no
C16 C15 B1 C33 -51.8(3) . . . . no
C20 C15 B1 C21 17.2(4) . . . . no
C20 C15 B1 C27 -104.5(3) . . . . no
C20 C15 B1 C33 135.6(3) . . . . no
C15 C16 C17 C18 -0.3(5) . . . . no
C16 C17 C18 C19 -0.9(5) . . . . no
C17 C18 C19 C20 1.2(5) . . . . no
C18 C19 C20 C15 -0.5(5) . . . . no
C26 C21 C22 C23 2.4(4) . . . . no
B1 C21 C22 C23 175.8(3) . . . . no
C22 C21 C26 C25 -1.8(4) . . . . no
B1 C21 C26 C25 -174.9(3) . . . . no
C22 C21 B1 C15 47.0(4) . . . . no
C22 C21 B1 C27 162.6(3) . . . . no
C22 C21 B1 C33 -75.5(3) . . . . no
C26 C21 B1 C15 -140.3(3) . . . . no
C26 C21 B1 C27 -24.7(4) . . . . no
C26 C21 B1 C33 97.2(3) . . . . no
C21 C22 C23 C24 -1.5(5) . . . . no
C22 C23 C24 C25 0.0(5) . . . . no
C23 C24 C25 C26 0.6(5) . . . . no
C24 C25 C26 C21 0.4(5) . . . . no
C32 C27 C28 C29 0.0(4) . . . . no
B1 C27 C28 C29 -172.2(3) . . . . no
C28 C27 C32 C31 -1.4(4) . . . . no
B1 C27 C32 C31 170.7(3) . . . . no
C28 C27 B1 C15 77.2(3) . . . . no
C28 C27 B1 C21 -44.8(4) . . . . no
C28 C27 B1 C33 -162.6(3) . . . . no
C32 C27 B1 C15 -94.4(3) . . . . no
C32 C27 B1 C21 143.6(3) . . . . no
C32 C27 B1 C33 25.7(4) . . . . no
C27 C28 C29 C30 1.6(5) . . . . no
C28 C29 C30 C31 -1.8(5) . . . . no
C29 C30 C31 C32 0.3(5) . . . . no
C30 C31 C32 C27 1.3(5) . . . . no
C38 C33 C34 C35 1.5(5) . . . . no
B1 C33 C34 C35 177.0(3) . . . . no
C34 C33 C38 C37 -1.9(4) . . . . no
B1 C33 C38 C37 -177.2(3) . . . . no
C34 C33 B1 C15 167.8(3) . . . . no
C34 C33 B1 C21 -69.0(3) . . . . no
C34 C33 B1 C27 53.5(4) . . . . no
C38 C33 B1 C15 -17.2(4) . . . . no
C38 C33 B1 C21 106.0(3) . . . . no
C38 C33 B1 C27 -131.5(3) . . . . no
C33 C34 C35 C36 -0.2(5) . . . . no
C34 C35 C36 C37 -0.9(5) . . . . no
C35 C36 C37 C38 0.5(5) . . . . no
C36 C37 C38 C33 1.0(5) . . . . no


_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_Ag2_LMes_2_PF6_2
_database_code_depnum_ccdc_archive 'CCDC 1511526'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;

#===============================================================================

_vrf_PLAT431_Ag2_LMes_2_PF6_2    
;
PROBLEM: Short Inter HL..A  Contact F11    ..  O3      ..       2.54 Ang.           
RESPONSE: The structure contains a partially occupied water position the H-atoms
          of which could not be properly located or refined due to the low 
          occupancy. Therefore the potential H-bonds appear as short contacts.
;

# 5. CHEMICAL DATA

_chemical_formula_moiety         
'C52 H60 Ag2 N8 O2, 2 (F6 P ), C2 H3 N, 0.14(O)'
_chemical_formula_sum            'C54 H63 Ag2 F12 N9 O2.14 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1378.02
_chemical_compound_source        'see text'

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'
Ag Ag -0.8971 1.1015 ' 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'
O O 0.0106 0.0060 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   12.4267(9)
_cell_length_b                   15.8703(11)
_cell_length_c                   30.676(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.465(5)
_cell_angle_gamma                90
_cell_volume                     5949.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9202
_cell_measurement_theta_min      2.3303
_cell_measurement_theta_max      29.5089

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.185
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2796
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_T_max  0.7460

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Poethig
scanspeed                           3 s per frame
dx                                  60 mm
5693 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            41345
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             16957
# number of observed reflections (> n sig(I))
_reflns_number_gt                12874
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0367P)²+1.6641P] 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     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         16957
_refine_ls_number_parameters     757
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.108

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag Uani 0.39746(2) 0.26127(2) 0.09861(2) 1.000 0.0162(1) d . . .
Ag2 Ag Uani 0.62599(2) 0.17224(2) 0.15264(2) 1.000 0.0165(1) d . . .
P1 P Uani 0.77671(7) 0.25553(4) 0.38682(3) 1.000 0.0240(2) d . . .
P2 P Uani 0.65180(7) 0.70875(5) 0.25110(3) 1.000 0.0272(3) d . . .
O1 O Uani 0.19489(17) 0.07319(13) 0.14033(7) 1.000 0.0262(7) d . . .
O2 O Uani 0.6528(2) 0.35302(16) 0.26391(7) 1.000 0.0376(8) d D . .
F1 F Uani 0.83501(19) 0.18158(11) 0.36544(7) 1.000 0.0466(8) d . . .
N1 N Uani 0.65252(19) -0.01979(13) 0.16893(7) 1.000 0.0167(7) d . . .
F2 F Uani 0.71579(18) 0.32944(11) 0.40889(7) 1.000 0.0434(7) d . . .
N2 N Uani 0.48338(18) 0.00917(13) 0.14879(7) 1.000 0.0153(6) d . . .
N3 N Uani 0.36298(19) 0.06946(13) 0.08711(7) 1.000 0.0173(6) d . . .
F3 F Uani 0.88665(16) 0.27916(12) 0.41935(7) 1.000 0.0483(8) d . . .
F4 F Uani 0.66419(18) 0.23412(13) 0.35501(7) 1.000 0.0504(8) d . . .
N4 N Uani 0.35247(19) 0.12751(13) 0.02394(7) 1.000 0.0172(7) d . . .
F5 F Uani 0.74623(16) 0.19091(10) 0.42270(6) 1.000 0.0320(6) d . . .
N5 N Uani 0.33146(19) 0.44311(13) 0.10912(7) 1.000 0.0177(7) d . . .
F6 F Uani 0.80571(19) 0.32093(11) 0.35129(7) 1.000 0.0470(8) d . . .
N6 N Uani 0.46474(19) 0.41673(13) 0.16176(7) 1.000 0.0158(6) d . . .
N7 N Uani 0.64754(19) 0.36649(13) 0.16919(7) 1.000 0.0163(7) d . . .
N8 N Uani 0.76708(19) 0.32224(13) 0.13273(7) 1.000 0.0182(7) d . . .
C1 C Uani 0.5839(2) 0.04567(16) 0.15765(8) 1.000 0.0165(8) d . . .
C2 C Uani 0.5960(2) -0.09578(16) 0.16639(9) 1.000 0.0197(8) d . . .
C3 C Uani 0.4899(2) -0.07781(16) 0.15373(9) 1.000 0.0200(8) d . . .
C4 C Uani 0.3836(2) 0.05822(16) 0.13517(8) 1.000 0.0162(8) d . . .
C5 C Uani 0.3734(2) 0.14468(15) 0.06769(8) 1.000 0.0155(8) d . . .
C6 C Uani 0.3281(3) 0.04323(16) 0.01628(9) 1.000 0.0249(9) d . . .
C7 C Uani 0.3347(3) 0.00632(16) 0.05598(9) 1.000 0.0242(9) d . . .
C8 C Uani 0.2862(2) 0.01972(17) 0.15155(9) 1.000 0.0210(8) d . . .
C9 C Uani 0.7689(2) -0.01468(16) 0.18368(9) 1.000 0.0179(8) d . . .
C10 C Uani 0.8089(2) -0.00215(17) 0.22857(9) 1.000 0.0218(9) d . . .
C11 C Uani 0.9213(3) -0.00712(19) 0.24268(10) 1.000 0.0269(9) d . . .
C12 C Uani 0.9917(3) -0.0247(2) 0.21347(10) 1.000 0.0281(10) d . . .
C13 C Uani 0.9481(3) -0.03465(18) 0.16921(10) 1.000 0.0265(10) d . . .
C14 C Uani 0.8374(2) -0.02978(17) 0.15332(9) 1.000 0.0211(9) d . . .
C15 C Uani 0.7341(3) 0.0138(2) 0.26132(10) 1.000 0.0334(10) d . . .
C16 C Uani 1.1128(3) -0.0319(3) 0.23052(12) 1.000 0.0414(11) d . . .
C17 C Uani 0.7907(3) -0.0399(2) 0.10478(9) 1.000 0.0318(10) d . . .
C18 C Uani 0.3628(2) 0.18769(15) -0.01051(9) 1.000 0.0180(8) d . . .
C19 C Uani 0.4670(3) 0.20290(17) -0.01909(9) 1.000 0.0222(9) d . . .
C20 C Uani 0.4758(3) 0.25827(18) -0.05336(10) 1.000 0.0265(9) d . . .
C21 C Uani 0.3850(3) 0.29699(18) -0.07789(9) 1.000 0.0264(10) d . . .
C22 C Uani 0.2828(3) 0.27910(17) -0.06828(9) 1.000 0.0248(9) d . . .
C23 C Uani 0.2690(2) 0.22431(16) -0.03419(9) 1.000 0.0192(8) d . . .
C24 C Uani 0.5658(3) 0.16027(19) 0.00734(11) 1.000 0.0306(10) d . . .
C25 C Uani 0.3972(3) 0.3581(2) -0.11456(11) 1.000 0.0435(14) d . . .
C26 C Uani 0.1583(3) 0.20496(18) -0.02392(10) 1.000 0.0259(9) d . . .
C27 C Uani 0.3993(2) 0.38035(15) 0.12636(9) 1.000 0.0165(8) d . . .
C28 C Uani 0.3551(2) 0.51763(16) 0.13251(9) 1.000 0.0203(8) d . . .
C29 C Uani 0.4387(2) 0.50108(16) 0.16546(9) 1.000 0.0197(8) d . . .
C30 C Uani 0.5509(2) 0.36938(16) 0.18991(9) 1.000 0.0184(8) d . . .
C31 C Uani 0.6803(2) 0.29603(16) 0.15044(9) 1.000 0.0185(8) d . . .
C32 C Uani 0.7872(2) 0.40749(16) 0.13982(9) 1.000 0.0217(8) d . . .
C33 C Uani 0.7120(2) 0.43534(16) 0.16317(9) 1.000 0.0211(8) d . . .
C34 C Uani 0.5752(3) 0.40413(18) 0.23689(9) 1.000 0.0246(9) d . . .
C35 C Uani 0.2455(2) 0.43171(16) 0.07163(10) 1.000 0.0216(8) d . . .
C36 C Uani 0.1439(3) 0.40343(18) 0.07893(12) 1.000 0.0316(10) d . . .
C37 C Uani 0.0635(3) 0.3918(2) 0.04218(14) 1.000 0.0425(13) d . . .
C38 C Uani 0.0796(3) 0.40813(19) -0.00073(13) 1.000 0.0420(13) d . . .
C39 C Uani 0.1817(3) 0.43536(19) -0.00631(11) 1.000 0.0350(10) d . . .
C40 C Uani 0.2674(3) 0.44676(17) 0.02928(10) 1.000 0.0263(9) d . . .
C41 C Uani 0.1224(3) 0.3879(3) 0.12477(13) 1.000 0.0489(14) d . . .
C42 C Uani -0.0108(3) 0.3947(2) -0.03934(15) 1.000 0.0663(16) d . . .
C43 C Uani 0.3790(3) 0.4736(2) 0.02260(11) 1.000 0.0358(11) d . . .
C44 C Uani 0.8257(2) 0.26699(16) 0.10756(10) 1.000 0.0201(9) d . . .
C45 C Uani 0.9004(2) 0.21003(18) 0.13050(10) 1.000 0.0241(9) d . . .
C46 C Uani 0.9495(3) 0.15442(18) 0.10492(11) 1.000 0.0296(10) d . . .
C47 C Uani 0.9257(3) 0.15544(19) 0.05885(12) 1.000 0.0318(10) d . . .
C48 C Uani 0.8547(3) 0.21531(19) 0.03773(11) 1.000 0.0292(10) d . . .
C49 C Uani 0.8029(3) 0.27248(17) 0.06166(10) 1.000 0.0232(9) d . . .
C50 C Uani 0.9277(3) 0.2078(2) 0.18025(11) 1.000 0.0330(10) d . . .
C51 C Uani 0.9766(3) 0.0906(2) 0.03263(14) 1.000 0.0459(15) d . . .
C52 C Uani 0.7261(3) 0.33771(19) 0.03805(11) 1.000 0.0316(10) d . . .
F7 F Uani 0.75987(18) 0.68383(13) 0.28552(7) 1.000 0.0465(7) d . . .
F8 F Uani 0.64397(19) 0.61571(12) 0.23203(7) 1.000 0.0516(8) d . . .
F9 F Uani 0.5784(2) 0.68123(15) 0.28663(7) 1.000 0.0601(9) d . . .
F10 F Uani 0.72397(17) 0.73694(12) 0.21629(7) 1.000 0.0409(7) d . . .
F11 F Uani 0.54272(16) 0.73387(13) 0.21743(6) 1.000 0.0416(7) d . . .
F12 F Uani 0.65701(19) 0.80187(13) 0.27067(7) 1.000 0.0521(8) d . . .
N9 N Uani 0.9094(3) 0.5886(2) 0.15392(12) 1.000 0.0600(15) d . . .
O3 O Uani 0.6471(19) 0.2059(12) 0.2659(6) 0.138(9) 0.057(9) d . . .
C53 C Uani 0.9369(3) 0.6505(2) 0.16955(13) 1.000 0.0424(11) d . . .
C54 C Uani 0.9735(4) 0.7307(3) 0.19001(16) 1.000 0.0626(17) d . . .
H1 H Uiso 0.20450 0.11690 0.15600 1.000 0.0390 c RU . .
H2 H Uiso 0.62700 -0.15020 0.17250 1.000 0.0240 c RU . .
H2A H Uiso 0.612(3) 0.3059(19) 0.2762(12) 1.000 0.0560 d DU . .
H3 H Uiso 0.43080 -0.11670 0.14910 1.000 0.0240 c RU . .
H4 H Uiso 0.39650 0.11530 0.14890 1.000 0.0190 c RU . .
H6 H Uiso 0.31010 0.01650 -0.01180 1.000 0.0300 c RU . .
H7 H Uiso 0.32250 -0.05140 0.06160 1.000 0.0290 c RU . .
H8A H Uiso 0.26940 -0.03630 0.13780 1.000 0.0250 c RU . .
H8B H Uiso 0.30370 0.01220 0.18410 1.000 0.0250 c RU . .
H11 H Uiso 0.95090 0.00170 0.27310 1.000 0.0320 c RU . .
H13 H Uiso 0.99610 -0.04520 0.14900 1.000 0.0320 c RU . .
H15A H Uiso 0.77710 0.03470 0.28920 1.000 0.0500 c RU . .
H15B H Uiso 0.69760 -0.03880 0.26680 1.000 0.0500 c RU . .
H15C H Uiso 0.67910 0.05590 0.24920 1.000 0.0500 c RU . .
H16A H Uiso 1.14670 -0.06470 0.20960 1.000 0.0620 c RU . .
H16B H Uiso 1.12530 -0.06010 0.25940 1.000 0.0620 c RU . .
H16C H Uiso 1.14530 0.02460 0.23370 1.000 0.0620 c RU . .
H17A H Uiso 0.84960 -0.05360 0.08870 1.000 0.0480 c RU . .
H17B H Uiso 0.75540 0.01280 0.09320 1.000 0.0480 c RU . .
H17C H Uiso 0.73650 -0.08540 0.10080 1.000 0.0480 c RU . .
H20 H Uiso 0.54600 0.26980 -0.06010 1.000 0.0320 c RU . .
H22 H Uiso 0.22020 0.30500 -0.08540 1.000 0.0300 c RU . .
H24A H Uiso 0.62940 0.17050 -0.00670 1.000 0.0460 c RU . .
H24B H Uiso 0.55240 0.09950 0.00840 1.000 0.0460 c RU . .
H24C H Uiso 0.58010 0.18310 0.03750 1.000 0.0460 c RU . .
H25A H Uiso 0.33040 0.35760 -0.13710 1.000 0.0650 c RU . .
H25B H Uiso 0.45960 0.34130 -0.12810 1.000 0.0650 c RU . .
H25C H Uiso 0.40950 0.41500 -0.10220 1.000 0.0650 c RU . .
H26A H Uiso 0.10170 0.22680 -0.04770 1.000 0.0390 c RU . .
H26B H Uiso 0.15100 0.23160 0.00420 1.000 0.0390 c RU . .
H26C H Uiso 0.14990 0.14380 -0.02150 1.000 0.0390 c RU . .
H28 H Uiso 0.31890 0.57020 0.12630 1.000 0.0240 c RU . .
H29 H Uiso 0.47360 0.53970 0.18720 1.000 0.0240 c RU . .
H30 H Uiso 0.52430 0.31020 0.19160 1.000 0.0220 c RU . .
H32 H Uiso 0.84270 0.43990 0.13020 1.000 0.0260 c RU . .
H33 H Uiso 0.70480 0.49120 0.17350 1.000 0.0250 c RU . .
H34A H Uiso 0.60390 0.46230 0.23650 1.000 0.0290 c RU . .
H34B H Uiso 0.50690 0.40600 0.24920 1.000 0.0290 c RU . .
H37 H Uiso -0.00600 0.37180 0.04630 1.000 0.0510 c RU . .
H39 H Uiso 0.19390 0.44670 -0.03540 1.000 0.0420 c RU . .
H41A H Uiso 0.05430 0.35580 0.12300 1.000 0.0740 c RU . .
H41B H Uiso 0.11560 0.44190 0.13950 1.000 0.0740 c RU . .
H41C H Uiso 0.18320 0.35570 0.14180 1.000 0.0740 c RU . .
H42A H Uiso 0.01380 0.41160 -0.06670 1.000 0.0990 c RU . .
H42B H Uiso -0.07430 0.42870 -0.03560 1.000 0.0990 c RU . .
H42C H Uiso -0.03130 0.33500 -0.04120 1.000 0.0990 c RU . .
H43A H Uiso 0.37980 0.47810 -0.00920 1.000 0.0540 c RU . .
H43B H Uiso 0.43320 0.43180 0.03590 1.000 0.0540 c RU . .
H43C H Uiso 0.39690 0.52840 0.03670 1.000 0.0540 c RU . .
H46 H Uiso 1.00090 0.11450 0.11940 1.000 0.0360 c RU . .
H48 H Uiso 0.84060 0.21780 0.00630 1.000 0.0350 c RU . .
H50A H Uiso 0.99770 0.17870 0.18960 1.000 0.0500 c RU . .
H50B H Uiso 0.87000 0.17770 0.19180 1.000 0.0500 c RU . .
H50C H Uiso 0.93340 0.26550 0.19180 1.000 0.0500 c RU . .
H51A H Uiso 0.97160 0.11020 0.00200 1.000 0.0690 c RU . .
H51B H Uiso 0.93760 0.03700 0.03270 1.000 0.0690 c RU . .
H51C H Uiso 1.05370 0.08270 0.04610 1.000 0.0690 c RU . .
H52A H Uiso 0.71430 0.32730 0.00600 1.000 0.0470 c RU . .
H52B H Uiso 0.75780 0.39390 0.04440 1.000 0.0470 c RU . .
H52C H Uiso 0.65600 0.33450 0.04830 1.000 0.0470 c RU . .
H54A H Uiso 0.92460 0.74780 0.21010 1.000 0.0940 c RU . .
H54B H Uiso 0.97230 0.77350 0.16690 1.000 0.0940 c RU . .
H54C H Uiso 1.04810 0.72470 0.20670 1.000 0.0940 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.3314(6) . . yes
Ag1 C5 2.076(2) . . yes
Ag1 C27 2.071(2) . . yes
Ag2 C1 2.088(3) . . yes
Ag2 C31 2.082(3) . . yes
P1 F3 1.584(2) . . yes
P1 F1 1.583(2) . . yes
P1 F2 1.610(2) . . yes
P1 F6 1.593(2) . . yes
P1 F4 1.590(2) . . yes
P1 F5 1.5994(19) . . yes
P2 F7 1.600(2) . . yes
P2 F10 1.579(2) . . yes
P2 F8 1.585(2) . . yes
P2 F9 1.604(2) . . yes
P2 F11 1.598(2) . . yes
P2 F12 1.592(2) . . yes
O1 C8 1.409(3) . . yes
O2 C34 1.409(4) . . yes
N1 C2 1.391(3) . . yes
O1 H1 0.8400 . . no
N1 C1 1.349(3) . . yes
N1 C9 1.437(3) . . yes
N2 C3 1.390(3) . . yes
N2 C4 1.459(3) . . yes
N2 C1 1.359(3) . . yes
O2 H2A 1.01(3) . . no
N3 C5 1.351(3) . . yes
N3 C7 1.385(3) . . yes
N3 C4 1.461(3) . . yes
N4 C5 1.348(3) . . yes
N4 C6 1.382(3) . . yes
N4 C18 1.447(3) . . yes
N5 C35 1.432(4) . . yes
N5 C28 1.387(3) . . yes
N5 C27 1.349(3) . . yes
N6 C30 1.456(3) . . yes
N6 C29 1.387(3) . . yes
N6 C27 1.361(3) . . yes
N7 C33 1.387(3) . . yes
N7 C30 1.458(3) . . yes
N7 C31 1.354(3) . . yes
N8 C31 1.358(3) . . yes
N8 C44 1.449(3) . . yes
N8 C32 1.386(3) . . yes
C2 C3 1.336(4) . . no
C4 C8 1.520(4) . . no
C6 C7 1.340(4) . . no
C9 C14 1.392(4) . . no
C9 C10 1.391(4) . . no
C10 C15 1.509(4) . . no
C10 C11 1.387(4) . . no
C11 C12 1.390(5) . . no
C12 C13 1.377(4) . . no
C12 C16 1.505(5) . . no
C13 C14 1.376(4) . . no
C14 C17 1.505(4) . . no
C18 C23 1.384(4) . . no
C18 C19 1.389(4) . . no
C19 C24 1.504(5) . . no
C19 C20 1.390(4) . . no
C20 C21 1.382(5) . . no
C21 C25 1.514(4) . . no
C21 C22 1.384(5) . . no
C22 C23 1.394(4) . . no
C23 C26 1.498(4) . . no
C28 C29 1.337(4) . . no
C30 C34 1.521(4) . . no
C32 C33 1.351(4) . . no
C35 C36 1.396(4) . . no
C35 C40 1.396(4) . . no
C36 C41 1.499(5) . . no
C36 C37 1.376(5) . . no
C37 C38 1.391(6) . . no
C38 C42 1.492(6) . . no
C38 C39 1.380(5) . . no
C39 C40 1.392(5) . . no
C40 C43 1.500(5) . . no
C44 C49 1.388(4) . . no
C44 C45 1.392(4) . . no
C45 C50 1.502(4) . . no
C45 C46 1.393(4) . . no
C46 C47 1.390(5) . . no
C47 C48 1.376(5) . . no
C47 C51 1.514(5) . . no
C48 C49 1.396(5) . . no
C49 C52 1.502(5) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 1.0000 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C11 H11 0.9500 . . no
C13 H13 0.9500 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C15 H15A 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C17 H17A 0.9800 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25C 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25A 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 1.0000 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34A 0.9900 . . no
C34 H34B 0.9900 . . no
C37 H37 0.9500 . . no
C39 H39 0.9500 . . no
C41 H41C 0.9800 . . no
C41 H41A 0.9800 . . no
C41 H41B 0.9800 . . no
C42 H42B 0.9800 . . no
C42 H42A 0.9800 . . no
C42 H42C 0.9800 . . no
C43 H43A 0.9800 . . no
C43 H43B 0.9800 . . no
C43 H43C 0.9800 . . no
C46 H46 0.9500 . . no
C48 H48 0.9500 . . no
C50 H50A 0.9800 . . no
C50 H50B 0.9800 . . no
C50 H50C 0.9800 . . no
C51 H51A 0.9800 . . no
C51 H51C 0.9800 . . no
C51 H51B 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
C52 H52A 0.9800 . . no
N9 C53 1.119(5) . . yes
C53 C54 1.455(6) . . no
C54 H54A 0.9800 . . no
C54 H54B 0.9800 . . no
C54 H54C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag2 Ag1 C5 83.59(7) . . . yes
Ag2 Ag1 C27 103.75(7) . . . yes
C5 Ag1 C27 172.30(10) . . . yes
Ag1 Ag2 C1 104.02(7) . . . yes
Ag1 Ag2 C31 80.55(7) . . . yes
C1 Ag2 C31 175.43(10) . . . yes
F2 P1 F4 89.17(12) . . . yes
F2 P1 F5 89.40(11) . . . yes
F2 P1 F6 89.72(11) . . . yes
F3 P1 F4 178.03(12) . . . yes
F3 P1 F5 90.19(11) . . . yes
F3 P1 F6 90.02(12) . . . yes
F4 P1 F5 89.63(11) . . . yes
F4 P1 F6 90.14(12) . . . yes
F5 P1 F6 179.09(12) . . . yes
F1 P1 F2 178.87(12) . . . yes
F1 P1 F3 91.68(12) . . . yes
F1 P1 F4 90.28(12) . . . yes
F1 P1 F5 89.61(10) . . . yes
F1 P1 F6 91.27(11) . . . yes
F2 P1 F3 88.87(11) . . . yes
F9 P2 F11 89.25(12) . . . yes
F9 P2 F12 89.18(12) . . . yes
F10 P2 F11 90.66(11) . . . yes
F10 P2 F12 90.16(12) . . . yes
F11 P2 F12 89.07(12) . . . yes
F7 P2 F11 178.99(12) . . . yes
F7 P2 F12 90.51(12) . . . yes
F8 P2 F9 89.59(12) . . . yes
F8 P2 F10 91.07(12) . . . yes
F7 P2 F8 90.07(12) . . . yes
F7 P2 F9 89.83(12) . . . yes
F7 P2 F10 90.26(12) . . . yes
F9 P2 F10 179.34(12) . . . yes
F8 P2 F11 90.34(12) . . . yes
F8 P2 F12 178.64(14) . . . yes
C2 N1 C9 122.4(2) . . . yes
C1 N1 C9 126.2(2) . . . yes
C1 N1 C2 111.4(2) . . . yes
C8 O1 H1 109.00 . . . no
C1 N2 C3 111.6(2) . . . yes
C3 N2 C4 126.2(2) . . . yes
C1 N2 C4 122.2(2) . . . yes
C34 O2 H2A 108(2) . . . no
C5 N3 C7 111.6(2) . . . yes
C4 N3 C7 125.7(2) . . . yes
C4 N3 C5 122.7(2) . . . yes
C6 N4 C18 124.1(2) . . . yes
C5 N4 C18 124.5(2) . . . yes
C5 N4 C6 111.2(2) . . . yes
C27 N5 C28 111.6(2) . . . yes
C28 N5 C35 125.5(2) . . . yes
C27 N5 C35 122.9(2) . . . yes
C29 N6 C30 127.4(2) . . . yes
C27 N6 C29 111.1(2) . . . yes
C27 N6 C30 121.5(2) . . . yes
C31 N7 C33 111.6(2) . . . yes
C30 N7 C33 125.1(2) . . . yes
C30 N7 C31 123.1(2) . . . yes
C32 N8 C44 125.5(2) . . . yes
C31 N8 C32 111.7(2) . . . yes
C31 N8 C44 122.7(2) . . . yes
Ag2 C1 N1 127.20(19) . . . yes
Ag2 C1 N2 128.96(18) . . . yes
N1 C1 N2 103.8(2) . . . yes
N1 C2 C3 107.0(2) . . . yes
N2 C3 C2 106.2(2) . . . yes
N2 C4 C8 112.2(2) . . . yes
N3 C4 C8 112.2(2) . . . yes
N2 C4 N3 109.8(2) . . . yes
N3 C5 N4 104.1(2) . . . yes
Ag1 C5 N4 128.38(18) . . . yes
Ag1 C5 N3 127.13(18) . . . yes
N4 C6 C7 107.0(2) . . . yes
N3 C7 C6 106.0(2) . . . yes
O1 C8 C4 109.4(2) . . . yes
C10 C9 C14 122.4(2) . . . no
N1 C9 C14 118.8(2) . . . yes
N1 C9 C10 118.6(2) . . . yes
C9 C10 C11 117.3(2) . . . no
C9 C10 C15 122.1(2) . . . no
C11 C10 C15 120.6(3) . . . no
C10 C11 C12 121.8(3) . . . no
C13 C12 C16 121.6(3) . . . no
C11 C12 C16 119.9(3) . . . no
C11 C12 C13 118.6(3) . . . no
C12 C13 C14 122.2(3) . . . no
C13 C14 C17 121.7(3) . . . no
C9 C14 C13 117.8(3) . . . no
C9 C14 C17 120.5(3) . . . no
C19 C18 C23 123.6(2) . . . no
N4 C18 C19 117.6(2) . . . yes
N4 C18 C23 118.8(2) . . . yes
C18 C19 C20 117.2(3) . . . no
C18 C19 C24 121.2(3) . . . no
C20 C19 C24 121.6(3) . . . no
C19 C20 C21 121.6(3) . . . no
C20 C21 C25 120.5(3) . . . no
C20 C21 C22 118.9(3) . . . no
C22 C21 C25 120.6(3) . . . no
C21 C22 C23 122.0(3) . . . no
C18 C23 C26 121.4(2) . . . no
C22 C23 C26 121.9(3) . . . no
C18 C23 C22 116.7(3) . . . no
Ag1 C27 N6 132.48(18) . . . yes
N5 C27 N6 103.9(2) . . . yes
Ag1 C27 N5 123.57(19) . . . yes
N5 C28 C29 106.6(2) . . . yes
N6 C29 C28 106.8(2) . . . yes
N7 C30 C34 112.8(2) . . . yes
N6 C30 N7 109.4(2) . . . yes
N6 C30 C34 111.9(2) . . . yes
Ag2 C31 N7 129.90(19) . . . yes
Ag2 C31 N8 125.99(18) . . . yes
N7 C31 N8 103.8(2) . . . yes
N8 C32 C33 106.3(2) . . . yes
N7 C33 C32 106.5(2) . . . yes
O2 C34 C30 110.2(2) . . . yes
C36 C35 C40 122.6(3) . . . no
N5 C35 C36 118.5(3) . . . yes
N5 C35 C40 118.9(2) . . . yes
C37 C36 C41 121.3(3) . . . no
C35 C36 C41 121.6(3) . . . no
C35 C36 C37 117.1(3) . . . no
C36 C37 C38 122.8(3) . . . no
C37 C38 C39 118.0(3) . . . no
C37 C38 C42 120.5(3) . . . no
C39 C38 C42 121.5(3) . . . no
C38 C39 C40 122.2(3) . . . no
C35 C40 C39 117.2(3) . . . no
C39 C40 C43 121.6(3) . . . no
C35 C40 C43 121.2(3) . . . no
N8 C44 C45 118.5(3) . . . yes
C45 C44 C49 123.3(3) . . . no
N8 C44 C49 118.2(2) . . . yes
C46 C45 C50 121.1(3) . . . no
C44 C45 C50 122.4(3) . . . no
C44 C45 C46 116.5(3) . . . no
C45 C46 C47 122.1(3) . . . no
C48 C47 C51 120.9(3) . . . no
C46 C47 C51 120.0(3) . . . no
C46 C47 C48 119.1(3) . . . no
C47 C48 C49 121.3(3) . . . no
C48 C49 C52 120.5(3) . . . no
C44 C49 C48 117.7(3) . . . no
C44 C49 C52 121.8(3) . . . no
N1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
C8 C4 H4 108.00 . . . no
N3 C4 H4 107.00 . . . no
N2 C4 H4 107.00 . . . no
N4 C6 H6 126.00 . . . no
C7 C6 H6 126.00 . . . no
N3 C7 H7 127.00 . . . no
C6 C7 H7 127.00 . . . no
O1 C8 H8B 110.00 . . . no
C4 C8 H8A 110.00 . . . no
C4 C8 H8B 110.00 . . . no
O1 C8 H8A 110.00 . . . no
H8A C8 H8B 108.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C14 C13 H13 119.00 . . . no
C12 C13 H13 119.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
C10 C15 H15A 109.00 . . . no
C10 C15 H15B 109.00 . . . no
C10 C15 H15C 109.00 . . . no
C12 C16 H16C 109.00 . . . no
C12 C16 H16A 110.00 . . . no
C12 C16 H16B 109.00 . . . no
H16B C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
C14 C17 H17A 109.00 . . . no
H17A C17 H17B 109.00 . . . no
C14 C17 H17B 110.00 . . . no
C14 C17 H17C 110.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C21 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C22 H22 119.00 . . . no
C23 C22 H22 119.00 . . . no
H24B C24 H24C 110.00 . . . no
C19 C24 H24A 109.00 . . . no
C19 C24 H24B 109.00 . . . no
C19 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
C21 C25 H25C 109.00 . . . no
C21 C25 H25A 109.00 . . . no
C21 C25 H25B 110.00 . . . no
H25B C25 H25C 110.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
C23 C26 H26C 109.00 . . . no
C23 C26 H26A 109.00 . . . no
C23 C26 H26B 109.00 . . . no
H26A C26 H26C 110.00 . . . no
H26B C26 H26C 109.00 . . . no
H26A C26 H26B 110.00 . . . no
C29 C28 H28 127.00 . . . no
N5 C28 H28 127.00 . . . no
C28 C29 H29 127.00 . . . no
N6 C29 H29 127.00 . . . no
N7 C30 H30 107.00 . . . no
C34 C30 H30 108.00 . . . no
N6 C30 H30 108.00 . . . no
C33 C32 H32 127.00 . . . no
N8 C32 H32 127.00 . . . no
N7 C33 H33 127.00 . . . no
C32 C33 H33 127.00 . . . no
O2 C34 H34A 110.00 . . . no
C30 C34 H34A 110.00 . . . no
C30 C34 H34B 110.00 . . . no
O2 C34 H34B 110.00 . . . no
H34A C34 H34B 108.00 . . . no
C38 C37 H37 119.00 . . . no
C36 C37 H37 119.00 . . . no
C38 C39 H39 119.00 . . . no
C40 C39 H39 119.00 . . . no
H41B C41 H41C 109.00 . . . no
C36 C41 H41B 110.00 . . . no
C36 C41 H41A 109.00 . . . no
H41A C41 H41C 109.00 . . . no
C36 C41 H41C 110.00 . . . no
H41A C41 H41B 110.00 . . . no
C38 C42 H42C 110.00 . . . no
C38 C42 H42B 110.00 . . . no
C38 C42 H42A 109.00 . . . no
H42B C42 H42C 109.00 . . . no
H42A C42 H42B 109.00 . . . no
H42A C42 H42C 109.00 . . . no
H43A C43 H43B 109.00 . . . no
C40 C43 H43A 109.00 . . . no
C40 C43 H43B 109.00 . . . no
C40 C43 H43C 109.00 . . . no
H43A C43 H43C 109.00 . . . no
H43B C43 H43C 109.00 . . . no
C45 C46 H46 119.00 . . . no
C47 C46 H46 119.00 . . . no
C49 C48 H48 119.00 . . . no
C47 C48 H48 119.00 . . . no
C45 C50 H50B 109.00 . . . no
C45 C50 H50A 109.00 . . . no
H50A C50 H50C 109.00 . . . no
C45 C50 H50C 109.00 . . . no
H50A C50 H50B 109.00 . . . no
H50B C50 H50C 110.00 . . . no
C47 C51 H51C 110.00 . . . no
C47 C51 H51A 109.00 . . . no
C47 C51 H51B 110.00 . . . no
H51B C51 H51C 110.00 . . . no
H51A C51 H51B 109.00 . . . no
H51A C51 H51C 109.00 . . . no
H52B C52 H52C 109.00 . . . no
C49 C52 H52A 109.00 . . . no
C49 C52 H52B 110.00 . . . no
C49 C52 H52C 109.00 . . . no
H52A C52 H52B 110.00 . . . no
H52A C52 H52C 109.00 . . . no
N9 C53 C54 179.6(4) . . . yes
C53 C54 H54A 109.00 . . . no
C53 C54 H54B 109.00 . . . no
C53 C54 H54C 109.00 . . . no
H54A C54 H54B 109.00 . . . no
H54A C54 H54C 110.00 . . . no
H54B C54 H54C 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 Ag1 Ag2 C1 -32.43(10) . . . . no
C5 Ag1 Ag2 C31 147.68(10) . . . . no
C27 Ag1 Ag2 C1 145.22(10) . . . . no
C27 Ag1 Ag2 C31 -34.68(11) . . . . no
Ag2 Ag1 C5 N3 60.9(2) . . . . no
Ag2 Ag1 C5 N4 -127.3(2) . . . . no
Ag2 Ag1 C27 N5 168.2(2) . . . . no
Ag2 Ag1 C27 N6 -8.1(3) . . . . no
Ag1 Ag2 C1 N1 166.1(2) . . . . no
Ag1 Ag2 C1 N2 -11.0(2) . . . . no
Ag1 Ag2 C31 N7 64.3(2) . . . . no
Ag1 Ag2 C31 N8 -123.0(2) . . . . no
C2 N1 C1 Ag2 -176.58(18) . . . . no
C2 N1 C1 N2 1.0(3) . . . . no
C9 N1 C1 Ag2 5.9(4) . . . . no
C9 N1 C1 N2 -176.5(2) . . . . no
C1 N1 C2 C3 -0.6(3) . . . . no
C9 N1 C2 C3 177.0(2) . . . . no
C1 N1 C9 C10 86.5(3) . . . . no
C1 N1 C9 C14 -99.0(3) . . . . no
C2 N1 C9 C10 -90.7(3) . . . . no
C2 N1 C9 C14 83.7(3) . . . . no
C3 N2 C1 Ag2 176.47(19) . . . . no
C3 N2 C1 N1 -1.1(3) . . . . no
C4 N2 C1 Ag2 -2.6(3) . . . . no
C4 N2 C1 N1 179.8(2) . . . . no
C1 N2 C3 C2 0.8(3) . . . . no
C4 N2 C3 C2 179.8(2) . . . . no
C1 N2 C4 N3 86.8(3) . . . . no
C1 N2 C4 C8 -147.7(2) . . . . no
C3 N2 C4 N3 -92.1(3) . . . . no
C3 N2 C4 C8 33.4(3) . . . . no
C5 N3 C4 N2 -110.0(3) . . . . no
C5 N3 C4 C8 124.6(3) . . . . no
C7 N3 C4 N2 67.7(3) . . . . no
C7 N3 C4 C8 -57.7(4) . . . . no
C4 N3 C5 Ag1 -9.3(4) . . . . no
C4 N3 C5 N4 177.3(2) . . . . no
C7 N3 C5 Ag1 172.7(2) . . . . no
C7 N3 C5 N4 -0.7(3) . . . . no
C4 N3 C7 C6 -177.5(3) . . . . no
C5 N3 C7 C6 0.4(4) . . . . no
C6 N4 C5 Ag1 -172.5(2) . . . . no
C6 N4 C5 N3 0.7(3) . . . . no
C18 N4 C5 Ag1 12.2(4) . . . . no
C18 N4 C5 N3 -174.6(2) . . . . no
C5 N4 C6 C7 -0.5(4) . . . . no
C18 N4 C6 C7 174.8(3) . . . . no
C5 N4 C18 C19 80.0(3) . . . . no
C5 N4 C18 C23 -102.5(3) . . . . no
C6 N4 C18 C19 -94.7(3) . . . . no
C6 N4 C18 C23 82.8(4) . . . . no
C28 N5 C27 Ag1 -175.91(18) . . . . no
C28 N5 C27 N6 1.3(3) . . . . no
C35 N5 C27 Ag1 4.9(4) . . . . no
C35 N5 C27 N6 -178.0(2) . . . . no
C27 N5 C28 C29 -0.7(3) . . . . no
C35 N5 C28 C29 178.4(2) . . . . no
C27 N5 C35 C36 86.9(3) . . . . no
C27 N5 C35 C40 -91.2(3) . . . . no
C28 N5 C35 C36 -92.2(3) . . . . no
C28 N5 C35 C40 89.7(3) . . . . no
C29 N6 C27 Ag1 175.5(2) . . . . no
C29 N6 C27 N5 -1.3(3) . . . . no
C30 N6 C27 Ag1 -3.2(4) . . . . no
C30 N6 C27 N5 -180.0(2) . . . . no
C27 N6 C29 C28 0.9(3) . . . . no
C30 N6 C29 C28 179.5(2) . . . . no
C27 N6 C30 N7 81.8(3) . . . . no
C27 N6 C30 C34 -152.5(2) . . . . no
C29 N6 C30 N7 -96.7(3) . . . . no
C29 N6 C30 C34 29.1(4) . . . . no
C31 N7 C30 N6 -107.5(3) . . . . no
C31 N7 C30 C34 127.2(3) . . . . no
C33 N7 C30 N6 67.4(3) . . . . no
C33 N7 C30 C34 -57.8(3) . . . . no
C30 N7 C31 Ag2 -10.2(4) . . . . no
C30 N7 C31 N8 175.8(2) . . . . no
C33 N7 C31 Ag2 174.2(2) . . . . no
C33 N7 C31 N8 0.3(3) . . . . no
C30 N7 C33 C32 -175.2(2) . . . . no
C31 N7 C33 C32 0.2(3) . . . . no
C32 N8 C31 Ag2 -174.98(19) . . . . no
C32 N8 C31 N7 -0.7(3) . . . . no
C44 N8 C31 Ag2 8.2(4) . . . . no
C44 N8 C31 N7 -177.5(2) . . . . no
C31 N8 C32 C33 0.9(3) . . . . no
C44 N8 C32 C33 177.6(2) . . . . no
C31 N8 C44 C45 -78.0(3) . . . . no
C31 N8 C44 C49 100.8(3) . . . . no
C32 N8 C44 C45 105.6(3) . . . . no
C32 N8 C44 C49 -75.6(4) . . . . no
N1 C2 C3 N2 -0.1(3) . . . . no
N2 C4 C8 O1 175.5(2) . . . . no
N3 C4 C8 O1 -60.4(3) . . . . no
N4 C6 C7 N3 0.1(4) . . . . no
N1 C9 C10 C11 172.8(2) . . . . no
N1 C9 C10 C15 -5.5(4) . . . . no
C14 C9 C10 C11 -1.4(4) . . . . no
C14 C9 C10 C15 -179.7(3) . . . . no
N1 C9 C14 C13 -172.3(2) . . . . no
N1 C9 C14 C17 8.0(4) . . . . no
C10 C9 C14 C13 1.9(4) . . . . no
C10 C9 C14 C17 -177.8(3) . . . . no
C9 C10 C11 C12 -0.6(4) . . . . no
C15 C10 C11 C12 177.7(3) . . . . no
C10 C11 C12 C13 2.1(5) . . . . no
C10 C11 C12 C16 -178.3(3) . . . . no
C11 C12 C13 C14 -1.6(5) . . . . no
C16 C12 C13 C14 178.8(3) . . . . no
C12 C13 C14 C9 -0.3(4) . . . . no
C12 C13 C14 C17 179.4(3) . . . . no
N4 C18 C19 C20 177.6(2) . . . . no
N4 C18 C19 C24 -1.7(4) . . . . no
C23 C18 C19 C20 0.2(4) . . . . no
C23 C18 C19 C24 -179.1(3) . . . . no
N4 C18 C23 C22 -177.3(2) . . . . no
N4 C18 C23 C26 1.9(4) . . . . no
C19 C18 C23 C22 0.0(4) . . . . no
C19 C18 C23 C26 179.3(3) . . . . no
C18 C19 C20 C21 0.2(4) . . . . no
C24 C19 C20 C21 179.5(3) . . . . no
C19 C20 C21 C22 -0.8(4) . . . . no
C19 C20 C21 C25 179.0(3) . . . . no
C20 C21 C22 C23 1.0(4) . . . . no
C25 C21 C22 C23 -178.8(3) . . . . no
C21 C22 C23 C18 -0.6(4) . . . . no
C21 C22 C23 C26 -179.9(3) . . . . no
N5 C28 C29 N6 -0.1(3) . . . . no
N6 C30 C34 O2 175.6(2) . . . . no
N7 C30 C34 O2 -60.6(3) . . . . no
N8 C32 C33 N7 -0.7(3) . . . . no
N5 C35 C36 C37 -179.0(3) . . . . no
N5 C35 C36 C41 2.1(4) . . . . no
C40 C35 C36 C37 -1.0(4) . . . . no
C40 C35 C36 C41 -179.9(3) . . . . no
N5 C35 C40 C39 -179.7(2) . . . . no
N5 C35 C40 C43 0.6(4) . . . . no
C36 C35 C40 C39 2.3(4) . . . . no
C36 C35 C40 C43 -177.4(3) . . . . no
C35 C36 C37 C38 -1.0(5) . . . . no
C41 C36 C37 C38 177.9(3) . . . . no
C36 C37 C38 C39 1.5(5) . . . . no
C36 C37 C38 C42 -179.7(3) . . . . no
C37 C38 C39 C40 -0.1(5) . . . . no
C42 C38 C39 C40 -178.8(3) . . . . no
C38 C39 C40 C35 -1.7(4) . . . . no
C38 C39 C40 C43 177.9(3) . . . . no
N8 C44 C45 C46 175.9(3) . . . . no
N8 C44 C45 C50 -4.2(4) . . . . no
C49 C44 C45 C46 -2.8(4) . . . . no
C49 C44 C45 C50 177.1(3) . . . . no
N8 C44 C49 C48 -176.0(3) . . . . no
N8 C44 C49 C52 4.5(4) . . . . no
C45 C44 C49 C48 2.7(5) . . . . no
C45 C44 C49 C52 -176.8(3) . . . . no
C44 C45 C46 C47 0.1(5) . . . . no
C50 C45 C46 C47 -179.9(3) . . . . no
C45 C46 C47 C48 2.6(5) . . . . no
C45 C46 C47 C51 -176.7(3) . . . . no
C46 C47 C48 C49 -2.7(5) . . . . no
C51 C47 C48 C49 176.5(3) . . . . no
C47 C48 C49 C44 0.2(5) . . . . no
C47 C48 C49 C52 179.7(3) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1 H1 F7 0.8400 2.0600 2.848(3) 155.00 2_645 yes
O2 H2A F11 1.01(3) 2.28(4) 3.211(3) 153(3) 2_645 yes
C2 H2 F10 0.9500 2.4200 3.322(3) 157.00 1_545 yes
C3 H3 F2 0.9500 2.4600 3.257(3) 142.00 2_645 yes
C4 H4 F9 1.0000 2.2100 3.062(3) 142.00 2_645 yes
C7 H7 F2 0.9500 2.1900 3.111(3) 165.00 2_645 yes
C8 H8A F6 0.9900 2.5000 3.351(3) 144.00 2_645 yes
C28 H28 F5 0.9500 2.4800 3.353(3) 153.00 2_655 yes
C32 H32 N9 0.9500 2.5600 3.243(4) 129.00 . yes
C34 H34A F8 0.9900 2.4900 3.475(4) 171.00 . yes
C42 H42C F3 0.9800 2.3100 3.203(4) 151.00 4_454 yes
C46 H46 O1 0.9500 2.4700 3.307(4) 147.00 1_655 yes
C54 H54A F10 0.9800 2.5400 3.344(5) 139.00 . yes

####################################################################### 
# 
# 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_Au2_LiPr_2_PF6_2
_database_code_depnum_ccdc_archive 'CCDC 1511529'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 Au2 N8 O2, 2(F6 P), 2(C4 H10 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C36 H64 Au2 F12 N8 O4 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1356.83
_chemical_compound_source        'see text'

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'
O O 0.0106 0.0060 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   8.1974(3)
_cell_length_b                   23.8226(9)
_cell_length_c                   12.3123(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.292(1)
_cell_angle_gamma                90
_cell_volume                     2404.36(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.4846
_cell_measurement_theta_max      28.3039
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    6.254
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.3527
_exptl_absorpt_correction_T_max  0.7457

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           2 s per frame
dx                                  50 mm
3743 frames measured in 15 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            116889
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6009
# number of observed reflections (> n sig(I))
_reflns_number_gt                5552
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0106P)²+3.6110P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6009
_refine_ls_number_parameters     344
_refine_ls_number_restraints     153
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0353
_refine_ls_wR_factor_gt          0.0346
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.092

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au Uani 0.61668(2) 0.44386(2) 0.55712(2) 1.000 0.0083(1) d . . .
P1 P Uani 0.39553(7) 0.37050(2) 0.87996(4) 1.000 0.0115(2) d . . .
O1 O Uani 0.1900(2) 0.55548(8) 0.78553(16) 1.000 0.0249(5) d . . .
N1 N Uani 0.8452(2) 0.47522(8) 0.74333(14) 1.000 0.0110(5) d . . .
F1 F Uani 0.52732(18) 0.41899(6) 0.89673(13) 1.000 0.0235(4) d . . .
N2 N Uani 0.6243(2) 0.52300(7) 0.75005(14) 1.000 0.0095(5) d . . .
F2 F Uani 0.26407(18) 0.32108(6) 0.86493(12) 1.000 0.0221(4) d . . .
F3 F Uani 0.42642(18) 0.35023(6) 1.00353(11) 1.000 0.0196(4) d . . .
N3 N Uani 0.4786(2) 0.59979(7) 0.67029(14) 1.000 0.0099(5) d . . .
N4 N Uani 0.5014(2) 0.66211(8) 0.54580(15) 1.000 0.0131(5) d . . .
F4 F Uani 0.25419(17) 0.41172(6) 0.92204(11) 1.000 0.0175(4) d . . .
F5 F Uani 0.36289(18) 0.39112(6) 0.75826(11) 1.000 0.0227(4) d . . .
F6 F Uani 0.53544(17) 0.32853(6) 0.83898(11) 1.000 0.0205(4) d . . .
C1 C Uani 0.9117(3) 0.37569(10) 0.7047(2) 1.000 0.0215(7) d . . .
C2 C Uani 0.9769(3) 0.43519(9) 0.71352(18) 1.000 0.0139(6) d . . .
C3 C Uani 1.0627(3) 0.45392(10) 0.61063(19) 1.000 0.0183(7) d . . .
C4 C Uani 0.7044(3) 0.48452(9) 0.68899(17) 1.000 0.0093(6) d . . .
C5 C Uani 0.8524(3) 0.50749(10) 0.83658(18) 1.000 0.0144(6) d . . .
C6 C Uani 0.7141(3) 0.53741(10) 0.84153(18) 1.000 0.0136(6) d . . .
C7 C Uani 0.4637(3) 0.54483(9) 0.72252(17) 1.000 0.0099(6) d . . .
C8 C Uani 0.4643(3) 0.60774(9) 0.56162(17) 1.000 0.0103(6) d . . .
C9 C Uani 0.5235(3) 0.64937(9) 0.72149(18) 1.000 0.0140(6) d . . .
C10 C Uani 0.5373(3) 0.68841(10) 0.64369(18) 1.000 0.0157(7) d . . .
C11 C Uani 0.5033(3) 0.68992(9) 0.43811(18) 1.000 0.0155(6) d . . .
C12 C Uani 0.3680(3) 0.73338(10) 0.4306(2) 1.000 0.0227(8) d . . .
C13 C Uani 0.6711(3) 0.71463(11) 0.4166(2) 1.000 0.0213(7) d . . .
C14 C Uani 0.3516(3) 0.54645(10) 0.82143(19) 1.000 0.0155(6) d . . .
O2A O Uani 0.0729(5) 0.6631(3) 0.8143(3) 0.622(8) 0.0254(9) d DUP A 2
O2 O Uani 0.1130(10) 0.6662(5) 0.7989(6) 0.378(8) 0.0307(14) d DUP A 1
C15A C Uani 0.0972(13) 0.6403(4) 1.0013(5) 0.622(8) 0.0280(18) d DUP A 2
C16A C Uani 0.0048(8) 0.6732(3) 0.9176(4) 0.622(8) 0.0242(11) d DUP A 2
C17A C Uani -0.0079(7) 0.6924(2) 0.7280(4) 0.622(8) 0.0337(12) d DUP A 2
C18A C Uani 0.0693(10) 0.6810(4) 0.6240(5) 0.622(8) 0.069(2) d DUP A 2
C15 C Uani 0.075(2) 0.6526(7) 0.9879(8) 0.378(8) 0.025(2) d DUP A 1
C16 C Uani 0.0110(14) 0.6801(5) 0.8871(8) 0.378(8) 0.0273(12) d DUP A 1
C17 C Uani 0.0642(14) 0.6929(4) 0.6991(7) 0.378(8) 0.0437(16) d DUP A 1
C18 C Uani 0.0016(13) 0.6520(4) 0.6211(7) 0.378(8) 0.044(2) d DUP A 1
H1 H Uiso 0.16900 0.59000 0.78740 1.000 0.0300 c RU . .
H1A H Uiso 0.85220 0.37140 0.63590 1.000 0.0320 c RU . .
H1B H Uiso 0.83800 0.36820 0.76540 1.000 0.0320 c RU . .
H1C H Uiso 1.00290 0.34910 0.70700 1.000 0.0320 c RU . .
H2 H Uiso 1.05940 0.43560 0.77360 1.000 0.0170 c RU . .
H3A H Uiso 0.98670 0.45170 0.54910 1.000 0.0270 c RU . .
H3B H Uiso 1.15650 0.42940 0.59720 1.000 0.0270 c RU . .
H3C H Uiso 1.10020 0.49270 0.61920 1.000 0.0270 c RU . .
H5 H Uiso 0.93950 0.50830 0.88780 1.000 0.0170 c RU . .
H6 H Uiso 0.68380 0.56330 0.89660 1.000 0.0160 c RU . .
H7 H Uiso 0.41360 0.51860 0.66840 1.000 0.0120 c RU . .
H9 H Uiso 0.54100 0.65460 0.79710 1.000 0.0170 c RU . .
H10 H Uiso 0.56610 0.72670 0.65360 1.000 0.0190 c RU . .
H11 H Uiso 0.48170 0.66060 0.38170 1.000 0.0190 c RU . .
H12A H Uiso 0.36520 0.74930 0.35720 1.000 0.0340 c RU . .
H12B H Uiso 0.38840 0.76330 0.48350 1.000 0.0340 c RU . .
H12C H Uiso 0.26300 0.71550 0.44620 1.000 0.0340 c RU . .
H13A H Uiso 0.67380 0.73040 0.34310 1.000 0.0320 c RU . .
H13B H Uiso 0.75380 0.68510 0.42330 1.000 0.0320 c RU . .
H13C H Uiso 0.69390 0.74430 0.46960 1.000 0.0320 c RU . .
H14A H Uiso 0.35880 0.51050 0.86150 1.000 0.0190 c RU . .
H14B H Uiso 0.38560 0.57710 0.87100 1.000 0.0190 c RU . .
H15D H Uiso 0.09160 0.60020 0.98340 0.622(8) 0.0420 c RUP A 2
H15E H Uiso 0.04900 0.64660 1.07290 0.622(8) 0.0420 c RUP A 2
H15F H Uiso 0.21140 0.65240 1.00220 0.622(8) 0.0420 c RUP A 2
H16C H Uiso -0.11140 0.66190 0.91780 0.622(8) 0.0290 c RUP A 2
H16D H Uiso 0.01090 0.71380 0.93480 0.622(8) 0.0290 c RUP A 2
H17C H Uiso -0.00450 0.73330 0.74260 0.622(8) 0.0400 c RUP A 2
H17D H Uiso -0.12370 0.68080 0.72470 0.622(8) 0.0400 c RUP A 2
H18D H Uiso 0.18510 0.69090 0.62820 0.622(8) 0.1040 c RUP A 2
H18E H Uiso 0.01620 0.70330 0.56710 0.622(8) 0.1040 c RUP A 2
H18F H Uiso 0.05830 0.64100 0.60670 0.622(8) 0.1040 c RUP A 2
H15A H Uiso 0.06400 0.61180 0.98140 0.378(8) 0.0370 c RUP A 1
H15B H Uiso 0.01340 0.66580 1.05080 0.378(8) 0.0370 c RUP A 1
H15C H Uiso 0.19070 0.66220 0.99750 0.378(8) 0.0370 c RUP A 1
H16A H Uiso -0.10170 0.66710 0.87220 0.378(8) 0.0330 c RUP A 1
H16B H Uiso 0.00840 0.72140 0.89700 0.378(8) 0.0330 c RUP A 1
H17A H Uiso 0.15880 0.71270 0.66740 0.378(8) 0.0530 c RUP A 1
H17B H Uiso -0.02130 0.72110 0.71450 0.378(8) 0.0530 c RUP A 1
H18A H Uiso 0.08870 0.62580 0.60150 0.378(8) 0.0660 c RUP A 1
H18B H Uiso -0.03700 0.67160 0.55590 0.378(8) 0.0660 c RUP A 1
H18C H Uiso -0.08900 0.63120 0.65370 0.378(8) 0.0660 c RUP A 1


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C4 2.020(2) . . yes
Au1 C8 2.020(2) . 3_666 yes
P1 F5 1.5981(15) . . yes
P1 F6 1.6048(15) . . yes
P1 F2 1.6061(15) . . yes
P1 F3 1.6150(15) . . yes
P1 F1 1.5943(15) . . yes
P1 F4 1.6066(15) . . yes
O1 C14 1.411(3) . . yes
N1 C5 1.383(3) . . yes
N1 C4 1.349(3) . . yes
N1 C2 1.488(3) . . yes
O1 H1 0.8400 . . no
N2 C7 1.454(3) . . yes
N2 C4 1.357(3) . . yes
N2 C6 1.386(3) . . yes
N3 C9 1.388(3) . . yes
N3 C8 1.356(3) . . yes
N3 C7 1.464(3) . . yes
N4 C8 1.345(3) . . yes
N4 C11 1.482(3) . . yes
N4 C10 1.389(3) . . yes
C1 C2 1.519(3) . . no
C2 C3 1.519(3) . . no
C5 C6 1.341(3) . . no
C7 C14 1.530(3) . . no
C9 C10 1.340(3) . . no
C11 C13 1.521(3) . . no
C11 C12 1.520(3) . . no
C1 H1B 0.9800 . . no
C1 H1A 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2 1.0000 . . no
C3 H3B 0.9800 . . no
C3 H3A 0.9800 . . no
C3 H3C 0.9800 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 1.0000 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 1.0000 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14B 0.9900 . . no
C14 H14A 0.9900 . . no
O2A C16A 1.412(7) . . yes
O2A C17A 1.431(7) . . yes
O2 C17 1.439(12) . . yes
O2 C16 1.413(13) . . yes
C15A C16A 1.497(10) . . no
C17A C18A 1.457(8) . . no
C15A H15F 0.9800 . . no
C15A H15D 0.9800 . . no
C15A H15E 0.9800 . . no
C16A H16D 0.9900 . . no
C16A H16C 0.9900 . . no
C17A H17D 0.9900 . . no
C17A H17C 0.9900 . . no
C18A H18F 0.9800 . . no
C18A H18D 0.9800 . . no
C18A H18E 0.9800 . . no
C15 C16 1.496(16) . . no
C17 C18 1.459(13) . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
C17 H17A 0.9900 . . no
C17 H17B 0.9900 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Au1 C8 171.16(9) . . 3_666 yes
F5 P1 F6 90.76(8) . . . yes
F1 P1 F2 178.98(8) . . . yes
F1 P1 F3 89.53(8) . . . yes
F1 P1 F4 90.27(8) . . . yes
F1 P1 F5 90.51(8) . . . yes
F1 P1 F6 90.42(8) . . . yes
F2 P1 F3 89.50(8) . . . yes
F2 P1 F4 90.04(8) . . . yes
F2 P1 F5 90.47(8) . . . yes
F2 P1 F6 89.27(8) . . . yes
F3 P1 F4 89.36(8) . . . yes
F3 P1 F5 179.18(8) . . . yes
F3 P1 F6 90.06(8) . . . yes
F4 P1 F5 89.82(8) . . . yes
F4 P1 F6 179.10(8) . . . yes
C2 N1 C4 127.07(18) . . . yes
C2 N1 C5 122.22(18) . . . yes
C4 N1 C5 110.68(18) . . . yes
C14 O1 H1 109.00 . . . no
C4 N2 C7 123.54(18) . . . yes
C6 N2 C7 125.28(18) . . . yes
C4 N2 C6 111.17(18) . . . yes
C7 N3 C8 123.46(17) . . . yes
C8 N3 C9 110.54(17) . . . yes
C7 N3 C9 125.75(17) . . . yes
C8 N4 C10 110.85(18) . . . yes
C10 N4 C11 124.86(19) . . . yes
C8 N4 C11 124.29(18) . . . yes
N1 C2 C1 111.12(19) . . . yes
N1 C2 C3 110.92(18) . . . yes
C1 C2 C3 112.26(19) . . . no
Au1 C4 N1 128.31(16) . . . yes
N1 C4 N2 104.55(18) . . . yes
Au1 C4 N2 126.73(17) . . . yes
N1 C5 C6 107.5(2) . . . yes
N2 C6 C5 106.1(2) . . . yes
N2 C7 C14 111.73(18) . . . yes
N2 C7 N3 110.17(18) . . . yes
N3 C7 C14 112.27(18) . . . yes
Au1 C8 N3 130.98(16) 3_666 . . yes
N3 C8 N4 105.01(18) . . . yes
Au1 C8 N4 123.72(15) 3_666 . . yes
N3 C9 C10 106.81(19) . . . yes
N4 C10 C9 106.8(2) . . . yes
C12 C11 C13 112.72(19) . . . no
N4 C11 C12 110.36(19) . . . yes
N4 C11 C13 110.02(19) . . . yes
O1 C14 C7 108.74(19) . . . yes
C2 C1 H1A 109.00 . . . no
C2 C1 H1B 109.00 . . . no
C2 C1 H1C 109.00 . . . no
H1A C1 H1B 110.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
N1 C2 H2 107.00 . . . no
C1 C2 H2 107.00 . . . no
C3 C2 H2 107.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C2 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3B C3 H3C 110.00 . . . no
N1 C5 H5 126.00 . . . no
C6 C5 H5 126.00 . . . no
N2 C6 H6 127.00 . . . no
C5 C6 H6 127.00 . . . no
C14 C7 H7 107.00 . . . no
N2 C7 H7 107.00 . . . no
N3 C7 H7 108.00 . . . no
N3 C9 H9 127.00 . . . no
C10 C9 H9 127.00 . . . no
N4 C10 H10 127.00 . . . no
C9 C10 H10 127.00 . . . no
C13 C11 H11 108.00 . . . no
N4 C11 H11 108.00 . . . no
C12 C11 H11 108.00 . . . no
C11 C12 H12B 109.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12C 109.00 . . . no
H12A C12 H12B 110.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C11 C13 H13A 110.00 . . . no
C11 C13 H13B 109.00 . . . no
C11 C13 H13C 109.00 . . . no
H13A C13 H13B 110.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
O1 C14 H14A 110.00 . . . no
O1 C14 H14B 110.00 . . . no
C7 C14 H14A 110.00 . . . no
C7 C14 H14B 110.00 . . . no
H14A C14 H14B 108.00 . . . no
C16A O2A C17A 113.7(5) . . . yes
C16 O2 C17 112.9(9) . . . yes
O2A C16A C15A 109.3(6) . . . yes
O2A C17A C18A 111.1(5) . . . yes
C16A C15A H15E 110.00 . . . no
C16A C15A H15F 110.00 . . . no
H15D C15A H15E 109.00 . . . no
H15D C15A H15F 109.00 . . . no
H15E C15A H15F 110.00 . . . no
C16A C15A H15D 109.00 . . . no
O2A C16A H16C 110.00 . . . no
C15A C16A H16C 110.00 . . . no
C15A C16A H16D 110.00 . . . no
H16C C16A H16D 108.00 . . . no
O2A C16A H16D 110.00 . . . no
O2A C17A H17C 109.00 . . . no
C18A C17A H17C 109.00 . . . no
C18A C17A H17D 109.00 . . . no
O2A C17A H17D 110.00 . . . no
H17C C17A H17D 108.00 . . . no
C17A C18A H18E 110.00 . . . no
C17A C18A H18F 109.00 . . . no
C17A C18A H18D 110.00 . . . no
H18D C18A H18F 109.00 . . . no
H18E C18A H18F 109.00 . . . no
H18D C18A H18E 110.00 . . . no
O2 C16 C15 109.2(10) . . . yes
O2 C17 C18 111.2(8) . . . yes
C16 C15 H15A 110.00 . . . no
C16 C15 H15B 110.00 . . . no
C16 C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
O2 C16 H16A 110.00 . . . no
O2 C16 H16B 110.00 . . . no
C15 C16 H16A 110.00 . . . no
C15 C16 H16B 110.00 . . . no
H16A C16 H16B 108.00 . . . no
O2 C17 H17A 109.00 . . . no
O2 C17 H17B 109.00 . . . no
C18 C17 H17A 109.00 . . . no
C18 C17 H17B 109.00 . . . no
H17A C17 H17B 108.00 . . . no
C17 C18 H18A 109.00 . . . no
C17 C18 H18B 109.00 . . . no
C17 C18 H18C 109.00 . . . no
H18A C18 H18B 110.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 110.00 . . . no

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
C4 N1 C2 C1 -57.6(3) . . . . no
C4 N1 C2 C3 68.1(3) . . . . no
C5 N1 C2 C1 120.4(2) . . . . no
C5 N1 C2 C3 -114.0(2) . . . . no
C2 N1 C4 Au1 5.2(3) . . . . no
C2 N1 C4 N2 178.11(19) . . . . no
C5 N1 C4 Au1 -173.02(17) . . . . no
C5 N1 C4 N2 -0.1(2) . . . . no
C2 N1 C5 C6 -178.0(2) . . . . no
C4 N1 C5 C6 0.3(3) . . . . no
C6 N2 C4 Au1 172.97(16) . . . . no
C6 N2 C4 N1 -0.1(2) . . . . no
C7 N2 C4 Au1 -5.9(3) . . . . no
C7 N2 C4 N1 -179.00(18) . . . . no
C4 N2 C6 C5 0.3(3) . . . . no
C7 N2 C6 C5 179.1(2) . . . . no
C4 N2 C7 N3 -99.5(2) . . . . no
C4 N2 C7 C14 135.0(2) . . . . no
C6 N2 C7 N3 81.8(2) . . . . no
C6 N2 C7 C14 -43.7(3) . . . . no
C8 N3 C7 N2 102.1(2) . . . . no
C8 N3 C7 C14 -132.7(2) . . . . no
C9 N3 C7 N2 -71.6(3) . . . . no
C9 N3 C7 C14 53.6(3) . . . . no
C7 N3 C8 N4 -174.11(18) . . . . no
C7 N3 C8 Au1 12.1(3) . . . 3_666 no
C9 N3 C8 N4 0.4(2) . . . . no
C9 N3 C8 Au1 -173.39(18) . . . 3_666 no
C7 N3 C9 C10 174.3(2) . . . . no
C8 N3 C9 C10 -0.1(3) . . . . no
C10 N4 C8 N3 -0.6(2) . . . . no
C10 N4 C8 Au1 173.78(17) . . . 3_666 no
C11 N4 C8 N3 179.49(18) . . . . no
C11 N4 C8 Au1 -6.2(3) . . . 3_666 no
C8 N4 C10 C9 0.5(3) . . . . no
C11 N4 C10 C9 -179.5(2) . . . . no
C8 N4 C11 C12 113.1(2) . . . . no
C8 N4 C11 C13 -121.9(2) . . . . no
C10 N4 C11 C12 -66.9(3) . . . . no
C10 N4 C11 C13 58.1(3) . . . . no
N1 C5 C6 N2 -0.3(3) . . . . no
N2 C7 C14 O1 -166.74(18) . . . . no
N3 C7 C14 O1 68.9(2) . . . . no
N3 C9 C10 N4 -0.3(3) . . . . no
C17A O2A C16A C15A 179.5(6) . . . . no
C16A O2A C17A C18A 179.1(6) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1 H1 O2A 0.8400 1.9400 2.761(7) 165.00 . yes


####################################################################### 
# 
# 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_Ag2_LiPr_2_BPh4_2_DMSO
_database_code_depnum_ccdc_archive 'CCDC 1511527'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H56 Ag2 N8 O4 S2, 2(C24 H20 B), 2(C2 H6 O S)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C84 H108 Ag2 B2 N8 O6 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1691.38
_chemical_compound_source        'see text'

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'
Ag Ag -0.8971 1.1015 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.980(2)
_cell_length_b                   14.280(3)
_cell_length_c                   14.447(3)
_cell_angle_alpha                102.950(11)
_cell_angle_beta                 98.253(11)
_cell_angle_gamma                109.318(11)
_cell_volume                     2024.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.4657
_cell_measurement_theta_max      26.4780
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.168
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             884
_exptl_absorpt_coefficient_mu    0.645
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_T_max  0.7350

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           1 s per frame
dx                                  35 mm
3343 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph monochromator'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            62925
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7946
# number of observed reflections (> n sig(I))
_reflns_number_gt                7186
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0283P)²+0.9984P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7946
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.065

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag Uani 0.53288(2) -0.05024(2) 0.38432(2) 1.000 0.0127(1) d . . .
S1 S Uani 0.86572(5) -0.03237(4) 0.55837(4) 1.000 0.0195(2) d . . .
S2 S Uani 0.83156(6) 0.21141(4) 0.85844(4) 1.000 0.0251(2) d . . .
O1 O Uani 0.91901(16) 0.29102(13) 0.65129(11) 1.000 0.0308(5) d . . .
O2 O Uani 0.78708(15) 0.00843(12) 0.49554(11) 1.000 0.0275(5) d . . .
N1 N Uani 0.53509(16) 0.11621(12) 0.28015(11) 1.000 0.0148(5) d . . .
N2 N Uani 0.64603(16) 0.19287(11) 0.42783(11) 1.000 0.0139(5) d . . .
N3 N Uani 0.64231(15) 0.26289(11) 0.59379(11) 1.000 0.0127(4) d . . .
N4 N Uani 0.51177(15) 0.28423(12) 0.68522(11) 1.000 0.0130(5) d . . .
C1 C Uani 0.5519(2) 0.00655(17) 0.12980(15) 1.000 0.0246(6) d . . .
C2 C Uani 0.4577(2) 0.03243(14) 0.18847(13) 1.000 0.0156(5) d . . .
C3 C Uani 0.3560(2) 0.06038(18) 0.12997(15) 1.000 0.0263(7) d . . .
C4 C Uani 0.57361(18) 0.09745(14) 0.36475(13) 1.000 0.0127(5) d . . .
C5 C Uani 0.5840(2) 0.22137(15) 0.28959(15) 1.000 0.0230(6) d . . .
C6 C Uani 0.6528(2) 0.27000(15) 0.38252(15) 1.000 0.0235(6) d . . .
C7 C Uani 0.70629(19) 0.21041(14) 0.53015(13) 1.000 0.0138(5) d . . .
C8 C Uani 0.54209(19) 0.20989(14) 0.62982(13) 1.000 0.0126(5) d . . .
C9 C Uani 0.6740(2) 0.36888(14) 0.62648(13) 1.000 0.0165(6) d . . .
C10 C Uani 0.5926(2) 0.38249(14) 0.68455(14) 1.000 0.0165(6) d . . .
C11 C Uani 0.41689(19) 0.26170(15) 0.74807(13) 1.000 0.0149(5) d . . .
C12 C Uani 0.4901(2) 0.26299(16) 0.84639(14) 1.000 0.0197(6) d . . .
C13 C Uani 0.3456(2) 0.33645(16) 0.75863(15) 1.000 0.0218(7) d . . .
C14 C Uani 0.8564(2) 0.26905(16) 0.55253(15) 1.000 0.0215(6) d . . .
C39 C Uani 0.7711(2) -0.07312(18) 0.64284(17) 1.000 0.0300(8) d . . .
C40 C Uani 0.8428(2) -0.15900(16) 0.48691(16) 1.000 0.0254(7) d . . .
O3 O Uani 0.78285(17) 0.16541(12) 0.75053(12) 1.000 0.0390(5) d . . .
C15 C Uani 1.07708(18) 0.65812(14) 0.80572(13) 1.000 0.0136(5) d . . .
C16 C Uani 1.19336(19) 0.72377(15) 0.87771(13) 1.000 0.0157(6) d . . .
C17 C Uani 1.2949(2) 0.69208(15) 0.90746(14) 1.000 0.0192(6) d . . .
C18 C Uani 1.2863(2) 0.59250(16) 0.86531(14) 1.000 0.0196(6) d . . .
C19 C Uani 1.1725(2) 0.52443(15) 0.79491(14) 1.000 0.0194(6) d . . .
C20 C Uani 1.0704(2) 0.55711(15) 0.76665(14) 1.000 0.0174(6) d . . .
C21 C Uani 1.02086(18) 0.82231(14) 0.79116(14) 1.000 0.0140(5) d . . .
C22 C Uani 1.07152(19) 0.86003(15) 0.71721(14) 1.000 0.0164(6) d . . .
C23 C Uani 1.13232(19) 0.96499(15) 0.72647(15) 1.000 0.0196(6) d . . .
C24 C Uani 1.1467(2) 1.03792(15) 0.81287(16) 1.000 0.0219(6) d . . .
C25 C Uani 1.1026(2) 1.00410(16) 0.88910(16) 1.000 0.0226(6) d . . .
C26 C Uani 1.0406(2) 0.89896(15) 0.87779(15) 1.000 0.0199(6) d . . .
C27 C Uani 0.85197(19) 0.66787(14) 0.84824(13) 1.000 0.0143(5) d . . .
C28 C Uani 0.7661(2) 0.71929(16) 0.86933(15) 1.000 0.0200(6) d . . .
C29 C Uani 0.6742(2) 0.69078(16) 0.92505(15) 1.000 0.0230(7) d . . .
C30 C Uani 0.6659(2) 0.60906(16) 0.96395(14) 1.000 0.0207(6) d . . .
C31 C Uani 0.7495(2) 0.55716(15) 0.94592(14) 1.000 0.0194(6) d . . .
C32 C Uani 0.83954(19) 0.58588(14) 0.88917(13) 1.000 0.0156(5) d . . .
C33 C Uani 0.86897(19) 0.64058(14) 0.66234(14) 1.000 0.0139(6) d . . .
C34 C Uani 0.73808(19) 0.63413(15) 0.63196(15) 1.000 0.0177(6) d . . .
C35 C Uani 0.6661(2) 0.59351(16) 0.53539(16) 1.000 0.0229(6) d . . .
C36 C Uani 0.7221(2) 0.55544(15) 0.46335(15) 1.000 0.0223(6) d . . .
C37 C Uani 0.8515(2) 0.56123(15) 0.48901(14) 1.000 0.0197(6) d . . .
C38 C Uani 0.9229(2) 0.60329(14) 0.58644(14) 1.000 0.0167(6) d . . .
B1 B Uani 0.9553(2) 0.69699(16) 0.77695(15) 1.000 0.0133(6) d . . .
C41 C Uani 0.8758(2) 0.34829(16) 0.8843(2) 1.000 0.0327(8) d . . .
C42 C Uani 0.9930(3) 0.2121(2) 0.8867(2) 1.000 0.0528(10) d . . .
H1 H Uiso 0.880(2) 0.248(2) 0.6722(10) 1.000 0.0460 c RU . .
H1A H Uiso 0.50110 -0.05160 0.07120 1.000 0.0370 c RU . .
H1B H Uiso 0.61440 -0.01270 0.16970 1.000 0.0370 c RU . .
H1C H Uiso 0.60110 0.06710 0.11050 1.000 0.0370 c RU . .
H2 H Uiso 0.40860 -0.03070 0.20680 1.000 0.0190 c RU . .
H3A H Uiso 0.40170 0.11960 0.10760 1.000 0.0390 c RU . .
H3B H Uiso 0.29900 0.07870 0.17120 1.000 0.0390 c RU . .
H3C H Uiso 0.30150 0.00090 0.07330 1.000 0.0390 c RU . .
H5 H Uiso 0.57120 0.25310 0.23980 1.000 0.0280 c RU . .
H6 H Uiso 0.69740 0.34270 0.41160 1.000 0.0280 c RU . .
H7 H Uiso 0.69040 0.14110 0.54120 1.000 0.0170 c RU . .
H9 H Uiso 0.74010 0.42140 0.61090 1.000 0.0200 c RU . .
H10 H Uiso 0.59050 0.44680 0.71870 1.000 0.0200 c RU . .
H11 H Uiso 0.34880 0.19020 0.71600 1.000 0.0180 c RU . .
H12A H Uiso 0.53780 0.21590 0.83600 1.000 0.0300 c RU . .
H12B H Uiso 0.42600 0.24040 0.88530 1.000 0.0300 c RU . .
H12C H Uiso 0.55360 0.33350 0.88110 1.000 0.0300 c RU . .
H13A H Uiso 0.30290 0.33520 0.69370 1.000 0.0330 c RU . .
H13B H Uiso 0.40960 0.40670 0.79360 1.000 0.0330 c RU . .
H13C H Uiso 0.27790 0.31590 0.79550 1.000 0.0330 c RU . .
H14A H Uiso 0.89510 0.22720 0.51100 1.000 0.0260 c RU . .
H14B H Uiso 0.87430 0.33500 0.53550 1.000 0.0260 c RU . .
H39A H Uiso 0.68280 -0.12420 0.60680 1.000 0.0450 c RU . .
H39B H Uiso 0.76210 -0.01300 0.68540 1.000 0.0450 c RU . .
H39C H Uiso 0.81650 -0.10450 0.68270 1.000 0.0450 c RU . .
H40A H Uiso 0.74770 -0.20010 0.46070 1.000 0.0380 c RU . .
H40B H Uiso 0.88150 -0.19290 0.52800 1.000 0.0380 c RU . .
H40C H Uiso 0.88670 -0.15350 0.43280 1.000 0.0380 c RU . .
H16 H Uiso 1.20260 0.79300 0.90720 1.000 0.0190 c RU . .
H17 H Uiso 1.37090 0.73900 0.95710 1.000 0.0230 c RU . .
H18 H Uiso 1.35690 0.57100 0.88410 1.000 0.0230 c RU . .
H19 H Uiso 1.16420 0.45530 0.76590 1.000 0.0230 c RU . .
H20 H Uiso 0.99320 0.50890 0.71890 1.000 0.0210 c RU . .
H22 H Uiso 1.06390 0.81130 0.65770 1.000 0.0200 c RU . .
H23 H Uiso 1.16380 0.98660 0.67390 1.000 0.0240 c RU . .
H24 H Uiso 1.18610 1.10990 0.81970 1.000 0.0260 c RU . .
H25 H Uiso 1.11490 1.05320 0.94960 1.000 0.0270 c RU . .
H26 H Uiso 1.01020 0.87810 0.93100 1.000 0.0240 c RU . .
H28 H Uiso 0.77080 0.77630 0.84450 1.000 0.0240 c RU . .
H29 H Uiso 0.61700 0.72740 0.93640 1.000 0.0280 c RU . .
H30 H Uiso 0.60380 0.58930 1.00230 1.000 0.0250 c RU . .
H31 H Uiso 0.74560 0.50130 0.97240 1.000 0.0230 c RU . .
H32 H Uiso 0.89540 0.54810 0.87760 1.000 0.0190 c RU . .
H34 H Uiso 0.69680 0.65890 0.68020 1.000 0.0210 c RU . .
H35 H Uiso 0.57840 0.59190 0.51880 1.000 0.0270 c RU . .
H36 H Uiso 0.67270 0.52580 0.39730 1.000 0.0270 c RU . .
H37 H Uiso 0.89190 0.53650 0.44010 1.000 0.0240 c RU . .
H38 H Uiso 1.01160 0.60680 0.60200 1.000 0.0200 c RU . .
H41A H Uiso 0.94190 0.37570 0.84840 1.000 0.0490 c RU . .
H41B H Uiso 0.91310 0.38140 0.95460 1.000 0.0490 c RU . .
H41C H Uiso 0.79650 0.36290 0.86410 1.000 0.0490 c RU . .
H42A H Uiso 0.98880 0.14060 0.87360 1.000 0.0790 c RU . .
H42B H Uiso 1.03440 0.24920 0.95590 1.000 0.0790 c RU . .
H42C H Uiso 1.04590 0.24680 0.84630 1.000 0.0790 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O2 2.7633(18) . . yes
Ag1 C4 2.099(2) . . yes
Ag1 C8 2.102(2) . 2_656 yes
S1 O2 1.5013(18) . . yes
S1 C39 1.786(2) . . yes
S1 C40 1.785(2) . . yes
S2 C41 1.786(2) . . yes
S2 C42 1.757(4) . . yes
S2 O3 1.4890(18) . . yes
O1 C14 1.408(3) . . yes
N1 C2 1.484(2) . . yes
O1 H1 0.77(3) . . no
N1 C5 1.384(3) . . yes
N1 C4 1.348(2) . . yes
N2 C4 1.356(2) . . yes
N2 C7 1.459(2) . . yes
N2 C6 1.389(3) . . yes
N3 C8 1.358(3) . . yes
N3 C9 1.385(3) . . yes
N3 C7 1.458(3) . . yes
N4 C8 1.345(3) . . yes
N4 C10 1.393(3) . . yes
N4 C11 1.481(3) . . yes
C1 C2 1.513(3) . . no
C2 C3 1.515(3) . . no
C5 C6 1.341(3) . . no
C7 C14 1.528(3) . . no
C9 C10 1.341(3) . . no
C11 C12 1.521(3) . . no
C11 C13 1.513(3) . . no
C1 H1B 0.9800 . . no
C1 H1A 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2 1.0000 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C3 H3C 0.9800 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 1.0000 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 1.0000 . . no
C12 H12B 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13C 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13A 0.9800 . . no
C14 H14A 0.9900 . . no
C14 H14B 0.9900 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40C 0.9800 . . no
C15 C16 1.407(3) . . no
C15 C20 1.399(3) . . no
C15 B1 1.644(3) . . yes
C16 C17 1.384(3) . . no
C17 C18 1.381(3) . . no
C18 C19 1.389(3) . . no
C19 C20 1.393(3) . . no
C21 C22 1.404(3) . . no
C21 C26 1.401(3) . . no
C21 B1 1.644(3) . . yes
C22 C23 1.390(3) . . no
C23 C24 1.386(3) . . no
C24 C25 1.385(3) . . no
C25 C26 1.388(3) . . no
C27 C28 1.400(3) . . no
C27 C32 1.402(3) . . no
C27 B1 1.654(3) . . yes
C28 C29 1.393(3) . . no
C29 C30 1.387(3) . . no
C30 C31 1.376(3) . . no
C31 C32 1.390(3) . . no
C33 C38 1.404(3) . . no
C33 C34 1.407(3) . . no
C33 B1 1.654(3) . . yes
C34 C35 1.387(3) . . no
C35 C36 1.381(3) . . no
C36 C37 1.386(3) . . no
C37 C38 1.396(3) . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C34 H34 0.9500 . . no
C35 H35 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C41 H41A 0.9800 . . no
C41 H41B 0.9800 . . no
C41 H41C 0.9800 . . no
C42 H42A 0.9800 . . no
C42 H42B 0.9800 . . no
C42 H42C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ag1 C4 92.04(7) . . . yes
O2 Ag1 C8 100.63(7) . . 2_656 yes
C4 Ag1 C8 165.65(7) . . 2_656 yes
O2 S1 C39 106.86(11) . . . yes
O2 S1 C40 106.50(10) . . . yes
C39 S1 C40 96.59(11) . . . yes
C41 S2 C42 97.66(12) . . . yes
O3 S2 C41 107.50(11) . . . yes
O3 S2 C42 105.80(12) . . . yes
Ag1 O2 S1 139.52(10) . . . yes
C2 N1 C4 122.95(16) . . . yes
C2 N1 C5 125.68(16) . . . yes
C4 N1 C5 111.26(16) . . . yes
C14 O1 H1 109.4(12) . . . no
C4 N2 C6 111.17(16) . . . yes
C4 N2 C7 123.52(16) . . . yes
C6 N2 C7 125.30(16) . . . yes
C7 N3 C9 126.46(17) . . . yes
C8 N3 C9 111.59(17) . . . yes
C7 N3 C8 121.94(16) . . . yes
C8 N4 C10 111.20(17) . . . yes
C8 N4 C11 122.40(17) . . . yes
C10 N4 C11 125.90(17) . . . yes
N1 C2 C3 111.87(17) . . . yes
N1 C2 C1 109.45(18) . . . yes
C1 C2 C3 112.14(16) . . . no
Ag1 C4 N2 130.40(13) . . . yes
Ag1 C4 N1 125.23(14) . . . yes
N1 C4 N2 104.30(16) . . . yes
N1 C5 C6 106.96(18) . . . yes
N2 C6 C5 106.30(18) . . . yes
N3 C7 C14 112.68(16) . . . yes
N2 C7 N3 110.30(17) . . . yes
N2 C7 C14 110.54(16) . . . yes
N3 C8 N4 104.13(16) . . . yes
Ag1 C8 N3 127.79(15) 2_656 . . yes
Ag1 C8 N4 127.73(15) 2_656 . . yes
N3 C9 C10 106.20(18) . . . yes
N4 C10 C9 106.88(17) . . . yes
C12 C11 C13 112.21(16) . . . no
N4 C11 C13 111.29(17) . . . yes
N4 C11 C12 109.29(17) . . . yes
O1 C14 C7 112.86(18) . . . yes
C2 C1 H1A 109.00 . . . no
C2 C1 H1B 109.00 . . . no
H1B C1 H1C 110.00 . . . no
C2 C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
N1 C2 H2 108.00 . . . no
C1 C2 H2 108.00 . . . no
C3 C2 H2 108.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 110.00 . . . no
H3B C3 H3C 109.00 . . . no
C2 C3 H3C 109.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C6 C5 H5 126.00 . . . no
N1 C5 H5 127.00 . . . no
N2 C6 H6 127.00 . . . no
C5 C6 H6 127.00 . . . no
N2 C7 H7 108.00 . . . no
N3 C7 H7 108.00 . . . no
C14 C7 H7 108.00 . . . no
C10 C9 H9 127.00 . . . no
N3 C9 H9 127.00 . . . no
N4 C10 H10 127.00 . . . no
C9 C10 H10 127.00 . . . no
N4 C11 H11 108.00 . . . no
C13 C11 H11 108.00 . . . no
C12 C11 H11 108.00 . . . no
C11 C12 H12C 109.00 . . . no
C11 C12 H12B 109.00 . . . no
H12B C12 H12C 110.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
C11 C12 H12A 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C11 C13 H13C 109.00 . . . no
C11 C13 H13A 110.00 . . . no
C11 C13 H13B 110.00 . . . no
O1 C14 H14A 109.00 . . . no
H14A C14 H14B 108.00 . . . no
C7 C14 H14B 109.00 . . . no
O1 C14 H14B 109.00 . . . no
C7 C14 H14A 109.00 . . . no
S1 C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
S1 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
S1 C39 H39A 109.00 . . . no
H39B C39 H39C 109.00 . . . no
S1 C40 H40C 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
S1 C40 H40A 110.00 . . . no
S1 C40 H40B 109.00 . . . no
C20 C15 B1 123.49(18) . . . yes
C16 C15 C20 114.99(19) . . . no
C16 C15 B1 121.39(17) . . . yes
C15 C16 C17 123.02(19) . . . no
C16 C17 C18 120.32(19) . . . no
C17 C18 C19 118.7(2) . . . no
C18 C19 C20 120.3(2) . . . no
C15 C20 C19 122.66(19) . . . no
C26 C21 B1 124.20(17) . . . yes
C22 C21 C26 114.73(18) . . . no
C22 C21 B1 120.89(17) . . . yes
C21 C22 C23 123.43(19) . . . no
C22 C23 C24 119.62(19) . . . no
C23 C24 C25 118.9(2) . . . no
C24 C25 C26 120.5(2) . . . no
C21 C26 C25 122.8(2) . . . no
C28 C27 B1 123.31(18) . . . yes
C28 C27 C32 114.49(19) . . . no
C32 C27 B1 122.15(18) . . . yes
C27 C28 C29 123.1(2) . . . no
C28 C29 C30 120.2(2) . . . no
C29 C30 C31 118.6(2) . . . no
C30 C31 C32 120.40(19) . . . no
C27 C32 C31 123.2(2) . . . no
C34 C33 C38 114.53(18) . . . no
C34 C33 B1 122.10(18) . . . yes
C38 C33 B1 123.17(19) . . . yes
C33 C34 C35 123.5(2) . . . no
C34 C35 C36 120.0(2) . . . no
C35 C36 C37 118.92(19) . . . no
C36 C37 C38 120.3(2) . . . no
C33 C38 C37 122.7(2) . . . no
C21 B1 C27 112.61(16) . . . yes
C21 B1 C33 107.35(15) . . . yes
C27 B1 C33 107.56(16) . . . yes
C15 B1 C27 108.12(16) . . . yes
C15 B1 C33 113.47(16) . . . yes
C15 B1 C21 107.84(16) . . . yes
C15 C16 H16 118.00 . . . no
C17 C16 H16 118.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C19 C18 H18 121.00 . . . no
C17 C18 H18 121.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C15 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C22 H22 118.00 . . . no
C23 C22 H22 118.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 121.00 . . . no
C25 C24 H24 121.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C21 C26 H26 119.00 . . . no
C25 C26 H26 119.00 . . . no
C29 C28 H28 118.00 . . . no
C27 C28 H28 118.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 120.00 . . . no
C29 C30 H30 121.00 . . . no
C31 C30 H30 121.00 . . . no
C32 C31 H31 120.00 . . . no
C30 C31 H31 120.00 . . . no
C31 C32 H32 118.00 . . . no
C27 C32 H32 118.00 . . . no
C33 C34 H34 118.00 . . . no
C35 C34 H34 118.00 . . . no
C34 C35 H35 120.00 . . . no
C36 C35 H35 120.00 . . . no
C37 C36 H36 121.00 . . . no
C35 C36 H36 121.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C33 C38 H38 119.00 . . . no
C37 C38 H38 119.00 . . . no
S2 C41 H41A 109.00 . . . no
S2 C41 H41B 110.00 . . . no
S2 C41 H41C 109.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 110.00 . . . no
H41B C41 H41C 109.00 . . . no
S2 C42 H42A 109.00 . . . no
S2 C42 H42B 110.00 . . . no
S2 C42 H42C 109.00 . . . no
H42A C42 H42B 109.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 109.00 . . . no

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
C4 Ag1 O2 S1 170.96(15) . . . . no
C8 Ag1 O2 S1 -15.81(15) 2_656 . . . no
O2 Ag1 C4 N1 137.81(18) . . . . no
O2 Ag1 C4 N2 -38.8(2) . . . . no
O2 Ag1 C8 N3 114.76(17) . . 2_656 2_656 no
O2 Ag1 C8 N4 -73.14(18) . . 2_656 2_656 no
C39 S1 O2 Ag1 -50.30(16) . . . . no
C40 S1 O2 Ag1 52.11(16) . . . . no
C4 N1 C2 C1 -92.4(2) . . . . no
C4 N1 C2 C3 142.7(2) . . . . no
C5 N1 C2 C1 83.4(3) . . . . no
C5 N1 C2 C3 -41.6(3) . . . . no
C2 N1 C4 Ag1 -0.2(3) . . . . no
C2 N1 C4 N2 177.11(18) . . . . no
C5 N1 C4 Ag1 -176.47(15) . . . . no
C5 N1 C4 N2 0.8(2) . . . . no
C2 N1 C5 C6 -177.2(2) . . . . no
C4 N1 C5 C6 -1.1(3) . . . . no
C6 N2 C4 Ag1 176.83(16) . . . . no
C6 N2 C4 N1 -0.3(2) . . . . no
C7 N2 C4 Ag1 -4.1(3) . . . . no
C7 N2 C4 N1 178.81(18) . . . . no
C4 N2 C6 C5 -0.4(3) . . . . no
C7 N2 C6 C5 -179.4(2) . . . . no
C4 N2 C7 N3 -112.6(2) . . . . no
C4 N2 C7 C14 122.1(2) . . . . no
C6 N2 C7 N3 66.3(3) . . . . no
C6 N2 C7 C14 -58.9(3) . . . . no
C8 N3 C7 N2 95.5(2) . . . . no
C8 N3 C7 C14 -140.47(18) . . . . no
C9 N3 C7 N2 -85.6(2) . . . . no
C9 N3 C7 C14 38.4(3) . . . . no
C7 N3 C8 N4 179.11(16) . . . . no
C7 N3 C8 Ag1 5.6(3) . . . 2_656 no
C9 N3 C8 N4 0.1(2) . . . . no
C9 N3 C8 Ag1 -173.49(14) . . . 2_656 no
C7 N3 C9 C10 -178.61(18) . . . . no
C8 N3 C9 C10 0.4(2) . . . . no
C10 N4 C8 N3 -0.5(2) . . . . no
C10 N4 C8 Ag1 173.08(14) . . . 2_656 no
C11 N4 C8 N3 -172.81(16) . . . . no
C11 N4 C8 Ag1 0.8(3) . . . 2_656 no
C8 N4 C10 C9 0.7(2) . . . . no
C11 N4 C10 C9 172.73(18) . . . . no
C8 N4 C11 C12 85.8(2) . . . . no
C8 N4 C11 C13 -149.71(18) . . . . no
C10 N4 C11 C12 -85.4(2) . . . . no
C10 N4 C11 C13 39.1(3) . . . . no
N1 C5 C6 N2 0.9(3) . . . . no
N2 C7 C14 O1 178.04(17) . . . . no
N3 C7 C14 O1 54.1(2) . . . . no
N3 C9 C10 N4 -0.6(2) . . . . no
C20 C15 C16 C17 0.7(3) . . . . no
B1 C15 C16 C17 176.55(18) . . . . no
C16 C15 C20 C19 -1.6(3) . . . . no
B1 C15 C20 C19 -177.30(19) . . . . no
C16 C15 B1 C21 32.0(2) . . . . no
C16 C15 B1 C27 -90.1(2) . . . . no
C16 C15 B1 C33 150.73(18) . . . . no
C20 C15 B1 C21 -152.56(18) . . . . no
C20 C15 B1 C27 85.4(2) . . . . no
C20 C15 B1 C33 -33.8(3) . . . . no
C15 C16 C17 C18 1.0(3) . . . . no
C16 C17 C18 C19 -1.9(3) . . . . no
C17 C18 C19 C20 1.0(3) . . . . no
C18 C19 C20 C15 0.7(3) . . . . no
C26 C21 C22 C23 -2.3(3) . . . . no
B1 C21 C22 C23 -177.6(2) . . . . no
C22 C21 C26 C25 1.4(3) . . . . no
B1 C21 C26 C25 176.5(2) . . . . no
C22 C21 B1 C15 83.4(2) . . . . no
C22 C21 B1 C27 -157.39(19) . . . . no
C22 C21 B1 C33 -39.2(3) . . . . no
C26 C21 B1 C15 -91.4(2) . . . . no
C26 C21 B1 C27 27.8(3) . . . . no
C26 C21 B1 C33 146.0(2) . . . . no
C21 C22 C23 C24 0.9(3) . . . . no
C22 C23 C24 C25 1.5(3) . . . . no
C23 C24 C25 C26 -2.4(3) . . . . no
C24 C25 C26 C21 0.9(4) . . . . no
C32 C27 C28 C29 -1.0(3) . . . . no
B1 C27 C28 C29 176.39(19) . . . . no
C28 C27 C32 C31 0.2(3) . . . . no
B1 C27 C32 C31 -177.22(18) . . . . no
C28 C27 B1 C15 156.64(18) . . . . no
C28 C27 B1 C21 37.6(3) . . . . no
C28 C27 B1 C33 -80.5(2) . . . . no
C32 C27 B1 C15 -26.2(2) . . . . no
C32 C27 B1 C21 -145.26(18) . . . . no
C32 C27 B1 C33 96.7(2) . . . . no
C27 C28 C29 C30 1.1(3) . . . . no
C28 C29 C30 C31 -0.3(3) . . . . no
C29 C30 C31 C32 -0.5(3) . . . . no
C30 C31 C32 C27 0.6(3) . . . . no
C38 C33 C34 C35 0.6(3) . . . . no
B1 C33 C34 C35 175.6(2) . . . . no
C34 C33 C38 C37 -1.3(3) . . . . no
B1 C33 C38 C37 -176.18(19) . . . . no
C34 C33 B1 C15 157.64(19) . . . . no
C34 C33 B1 C21 -83.3(2) . . . . no
C34 C33 B1 C27 38.1(2) . . . . no
C38 C33 B1 C15 -27.8(3) . . . . no
C38 C33 B1 C21 91.2(2) . . . . no
C38 C33 B1 C27 -147.37(19) . . . . no
C33 C34 C35 C36 0.8(3) . . . . no
C34 C35 C36 C37 -1.7(3) . . . . no
C35 C36 C37 C38 1.1(3) . . . . no
C36 C37 C38 C33 0.5(3) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1 H1 O3 0.77(3) 1.98(2) 2.739(3) 167(2) . yes


####################################################################### 
# 
# 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_Au2_LMes_2_PF6_2
_database_code_depnum_ccdc_archive 'CCDC 1511533'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H60 Au2 N8 O2, 2(F6 P), 3(C4 H8 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C64 H84 Au2 F12 N8 O5 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1729.28
_chemical_compound_source        'see text'

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'
O O 0.0106 0.0060 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   12.7112(7)
_cell_length_b                   22.4182(11)
_cell_length_c                   13.1902(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.3979(16)
_cell_angle_gamma                90
_cell_volume                     3605.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.4274
_cell_measurement_theta_max      27.0690
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.181
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    4.190
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.5640
_exptl_absorpt_correction_T_max  0.7455

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           5 s per frame
dx                                  45 mm
2854 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            149399
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             14749
# number of observed reflections (> n sig(I))
_reflns_number_gt                14222
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0086P)²+4.0715P] 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_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.609(4)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration unk

_refine_ls_number_reflns         14749
_refine_ls_number_parameters     964
_refine_ls_number_restraints     550
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0369
_refine_ls_wR_factor_gt          0.0365
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.071

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au Uani 0.06576(2) 0.58680(2) 0.76431(2) 1.000 0.0100(1) d . . .
Au2 Au Uani 0.22784(2) 0.58185(2) 0.60824(2) 1.000 0.0102(1) d . . .
P1 P Uani 0.65797(10) 0.47900(7) 0.18657(10) 1.000 0.0244(4) d . . .
P2A P Uani 0.0548(5) 0.3787(3) 0.7784(4) 0.607(11) 0.0323(14) d DUP A 2
P2 P Uani 0.0387(9) 0.3751(5) 0.7749(8) 0.393(11) 0.040(2) d DUP A 1
O1 O Uani 0.4352(3) 0.45006(15) 0.8068(3) 1.000 0.0251(11) d . . .
O2 O Uani -0.0614(3) 0.41032(14) 0.4760(3) 1.000 0.0214(11) d . . .
F1 F Uani 0.7419(3) 0.53314(14) 0.2269(2) 1.000 0.0338(10) d . . .
N1 N Uani 0.1468(3) 0.5791(2) 1.0020(2) 1.000 0.0137(10) d . . .
F2 F Uani 0.5744(3) 0.42610(19) 0.1472(3) 1.000 0.0557(14) d . . .
N2 N Uani 0.2649(3) 0.53996(16) 0.9344(3) 1.000 0.0132(11) d . . .
N3 N Uani 0.3779(3) 0.57536(19) 0.8319(2) 1.000 0.0111(10) d . . .
F3 F Uani 0.7573(3) 0.43308(15) 0.2248(3) 1.000 0.0390(11) d . . .
F4 F Uani 0.6776(3) 0.48328(16) 0.0731(2) 1.000 0.0393(11) d . . .
N4 N Uani 0.4052(3) 0.65610(17) 0.7566(3) 1.000 0.0123(11) d . . .
F5 F Uani 0.5597(3) 0.52701(19) 0.1491(3) 1.000 0.0499(14) d . . .
N5 N Uani 0.1510(3) 0.55768(18) 0.3761(3) 1.000 0.0171(11) d . . .
F6 F Uani 0.6388(3) 0.47662(19) 0.3013(3) 1.000 0.0470(13) d . . .
N6 N Uani 0.0312(3) 0.52353(17) 0.4477(3) 1.000 0.0130(11) d . . .
N7 N Uani -0.0819(3) 0.57046(15) 0.5400(3) 1.000 0.0112(10) d . . .
N8 N Uani -0.1038(3) 0.65668(17) 0.6006(3) 1.000 0.0118(11) d . . .
C1 C Uani 0.1652(3) 0.56662(18) 0.9090(3) 1.000 0.0116(12) d . . .
C2 C Uani 0.2347(4) 0.5613(2) 1.0853(3) 1.000 0.0179(14) d . . .
C3 C Uani 0.3089(4) 0.5367(2) 1.0430(3) 1.000 0.0158(14) d . . .
C4 C Uani 0.3204(4) 0.5229(2) 0.8562(4) 1.000 0.0135(12) d . . .
C5 C Uani 0.3414(4) 0.6072(2) 0.7415(4) 1.000 0.0142(12) d . . .
C6 C Uani 0.4820(4) 0.6553(2) 0.8554(4) 1.000 0.0166(12) d . . .
C7 C Uani 0.4647(4) 0.60459(19) 0.9023(3) 1.000 0.0136(12) d . . .
C8 C Uani 0.3962(4) 0.4697(2) 0.8907(4) 1.000 0.0187(16) d . . .
C9 C Uani 0.0478(4) 0.60420(19) 1.0181(3) 1.000 0.0136(12) d . . .
C10 C Uani -0.0380(4) 0.56548(19) 1.0189(3) 1.000 0.0164(14) d . . .
C11 C Uani -0.1277(3) 0.5886(3) 1.0463(3) 1.000 0.0188(11) d . . .
C12 C Uani -0.1322(4) 0.6487(2) 1.0731(4) 1.000 0.0211(16) d . . .
C13 C Uani -0.0458(4) 0.6859(2) 1.0693(4) 1.000 0.0217(16) d . . .
C14 C Uani 0.0450(4) 0.6649(2) 1.0421(4) 1.000 0.0168(16) d . . .
C15 C Uani -0.0334(4) 0.5004(2) 0.9914(4) 1.000 0.0234(17) d . . .
C16 C Uani -0.2298(5) 0.6730(3) 1.1044(5) 1.000 0.0317(19) d . . .
C17 C Uani 0.1379(4) 0.7060(2) 1.0377(4) 1.000 0.0256(17) d . . .
C18 C Uani 0.3860(4) 0.7067(2) 0.6850(3) 1.000 0.0142(12) d . . .
C19 C Uani 0.3190(4) 0.7522(2) 0.7034(4) 1.000 0.0170(12) d . . .
C20 C Uani 0.3026(5) 0.8016(2) 0.6377(5) 1.000 0.0223(17) d . . .
C21 C Uani 0.3523(4) 0.8054(2) 0.5547(4) 1.000 0.0240(17) d . . .
C22 C Uani 0.4171(4) 0.7592(2) 0.5393(4) 1.000 0.0206(17) d . . .
C23 C Uani 0.4365(4) 0.7086(2) 0.6041(4) 1.000 0.0166(12) d . . .
C24 C Uani 0.2658(4) 0.7481(2) 0.7918(4) 1.000 0.0269(17) d . . .
C25 C Uani 0.3343(6) 0.8599(3) 0.4840(6) 1.000 0.041(2) d . . .
C26 C Uani 0.5091(5) 0.6593(2) 0.5867(4) 1.000 0.0254(19) d . . .
C27 C Uani 0.1283(4) 0.5525(2) 0.4694(4) 1.000 0.0145(12) d . . .
C28 C Uani 0.0673(4) 0.5319(3) 0.2957(4) 1.000 0.0255(16) d . . .
C29 C Uani -0.0071(4) 0.5104(2) 0.3406(4) 1.000 0.0210(14) d . . .
C30 C Uani -0.0282(4) 0.5141(2) 0.5263(3) 1.000 0.0120(12) d . . .
C31 C Uani -0.0443(3) 0.60618(19) 0.6248(3) 1.000 0.0107(12) d . . .
C32 C Uani -0.1786(4) 0.6525(2) 0.5015(4) 1.000 0.0173(14) d . . .
C33 C Uani -0.1644(4) 0.5980(2) 0.4626(3) 1.000 0.0172(14) d . . .
C34 C Uani -0.1115(4) 0.46323(19) 0.4969(4) 1.000 0.0141(12) d . . .
C35 C Uani 0.2492(3) 0.5823(3) 0.3593(3) 1.000 0.0164(10) d . . .
C36 C Uani 0.3367(4) 0.5434(2) 0.3631(3) 1.000 0.0188(16) d . . .
C37 C Uani 0.4274(4) 0.5668(2) 0.3386(4) 1.000 0.0200(14) d . . .
C38 C Uani 0.4329(5) 0.6263(3) 0.3107(4) 1.000 0.0222(17) d . . .
C39 C Uani 0.3454(4) 0.6634(2) 0.3097(4) 1.000 0.0231(16) d . . .
C40 C Uani 0.2514(4) 0.6429(2) 0.3343(4) 1.000 0.0185(16) d . . .
C41 C Uani 0.3316(4) 0.4793(2) 0.3922(4) 1.000 0.0280(17) d . . .
C42 C Uani 0.5324(5) 0.6499(3) 0.2833(5) 1.000 0.0371(19) d . . .
C43 C Uani 0.1600(5) 0.6846(3) 0.3359(4) 1.000 0.0291(17) d . . .
C44 C Uani -0.0803(4) 0.71023(19) 0.6639(4) 1.000 0.0138(12) d . . .
C45 C Uani -0.1175(4) 0.7157(2) 0.7533(4) 1.000 0.0131(12) d . . .
C46 C Uani -0.0904(4) 0.7678(2) 0.8127(4) 1.000 0.0167(12) d . . .
C47 C Uani -0.0327(4) 0.8137(2) 0.7821(4) 1.000 0.0171(16) d . . .
C48 C Uani 0.0027(5) 0.8065(2) 0.6925(4) 1.000 0.0185(16) d . . .
C49 C Uani -0.0191(4) 0.7547(2) 0.6318(4) 1.000 0.0145(12) d . . .
C50 C Uani -0.1848(4) 0.6676(2) 0.7855(4) 1.000 0.0183(14) d . . .
C51 C Uani -0.0070(5) 0.8702(2) 0.8472(5) 1.000 0.0291(17) d . . .
C52 C Uani 0.0234(4) 0.7462(2) 0.5372(4) 1.000 0.0226(17) d . . .
F7A F Uani -0.0477(8) 0.4222(5) 0.7563(10) 0.607(11) 0.062(3) d DUP A 2
F8A F Uani 0.1589(9) 0.3372(5) 0.8010(7) 0.607(11) 0.070(3) d DUP A 2
F9A F Uani 0.1179(8) 0.4192(4) 0.8777(7) 0.607(11) 0.065(3) d DUP A 2
F10A F Uani 0.1082(7) 0.4216(4) 0.7076(8) 0.607(11) 0.071(3) d DUP A 2
F11A F Uani -0.0001(12) 0.3445(4) 0.6736(7) 0.607(11) 0.084(4) d DUP A 2
F12A F Uani 0.0072(8) 0.3400(5) 0.8518(9) 0.607(11) 0.077(3) d DUP A 2
F7 F Uani -0.0286(14) 0.4355(7) 0.7444(16) 0.393(11) 0.060(4) d DUP A 1
F8 F Uani 0.1079(14) 0.3163(6) 0.8045(12) 0.393(11) 0.071(4) d DUP A 1
F9 F Uani 0.1462(10) 0.4119(7) 0.8303(13) 0.393(11) 0.076(4) d DUP A 1
F10 F Uani 0.0748(11) 0.3806(9) 0.6671(8) 0.393(11) 0.072(5) d DUP A 1
F11 F Uani -0.0611(11) 0.3386(7) 0.7071(13) 0.393(11) 0.083(4) d DUP A 1
F12 F Uani 0.0049(12) 0.3713(8) 0.8785(9) 0.393(11) 0.065(4) d DUP A 1
O3 O Uani 0.5692(3) 0.52469(16) 0.7405(3) 1.000 0.0248(11) d . . .
O4A O Uani 0.3678(11) 0.2730(4) 0.1047(10) 0.504(18) 0.0292(19) d DUP B 4
C53 C Uani 0.5534(4) 0.5052(2) 0.6332(4) 1.000 0.0218(17) d . . .
C54 C Uani 0.6605(4) 0.5205(2) 0.6095(4) 1.000 0.0241(17) d . . .
C55 C Uani 0.7432(4) 0.5057(2) 0.7146(5) 1.000 0.0311(19) d . . .
C56 C Uani 0.6838(4) 0.5240(3) 0.7952(4) 1.000 0.0288(17) d . . .
O5 O Uani 0.3408(4) 0.2721(2) 0.5491(4) 1.000 0.0496(16) d U . .
C57A C Uani 0.386(3) 0.2951(7) 0.2112(9) 0.504(18) 0.0277(17) d DUP B 4
C58A C Uani 0.335(3) 0.3561(7) 0.1991(9) 0.504(18) 0.0295(19) d DUP B 4
C59A C Uani 0.3219(15) 0.3721(5) 0.0872(10) 0.504(18) 0.0307(19) d DUP B 4
C60A C Uani 0.3527(14) 0.3231(6) 0.0394(9) 0.504(18) 0.0286(19) d DUP B 4
O4 O Uani 0.3417(11) 0.2714(4) 0.1112(10) 0.496(18) 0.0260(19) d DUP B 3
C61 C Uani 0.3521(7) 0.3028(4) 0.6478(6) 1.000 0.065(2) d U . .
C62 C Uani 0.3074(8) 0.3649(4) 0.6168(7) 1.000 0.055(2) d U . .
C63 C Uani 0.2275(6) 0.3552(3) 0.5114(6) 1.000 0.0532(19) d U . .
C64 C Uani 0.2942(6) 0.3141(3) 0.4680(6) 1.000 0.0449(19) d U . .
C57 C Uani 0.384(3) 0.3044(7) 0.2083(9) 0.496(18) 0.0287(17) d DUP B 3
C58 C Uani 0.329(3) 0.3642(7) 0.1898(10) 0.496(18) 0.0299(19) d DUP B 3
C59 C Uani 0.2765(14) 0.3666(5) 0.0744(10) 0.496(18) 0.0295(19) d DUP B 3
C60 C Uani 0.3022(15) 0.3140(6) 0.0324(9) 0.496(18) 0.0293(19) d DUP B 3
H1A H Uiso 0.47420 0.47680 0.79130 1.000 0.0300 c RU . .
H2 H Uiso 0.24120 0.56580 1.15850 1.000 0.0210 c RU . .
H2B H Uiso -0.03290 0.39230 0.53300 1.000 0.0260 c RU . .
H3 H Uiso 0.37790 0.52020 1.08020 1.000 0.0190 c RU . .
H4 H Uiso 0.26290 0.51140 0.79010 1.000 0.0160 c RU . .
H6 H Uiso 0.53590 0.68480 0.88400 1.000 0.0200 c RU . .
H7 H Uiso 0.50430 0.59120 0.97080 1.000 0.0170 c RU . .
H8A H Uiso 0.45880 0.48110 0.95140 1.000 0.0220 c RU . .
H8B H Uiso 0.35590 0.43690 0.91360 1.000 0.0220 c RU . .
H11 H Uiso -0.18710 0.56310 1.04690 1.000 0.0220 c RU . .
H13 H Uiso -0.04930 0.72690 1.08580 1.000 0.0260 c RU . .
H15A H Uiso 0.03760 0.48380 1.03080 1.000 0.0350 c RU . .
H15B H Uiso -0.04270 0.49640 0.91540 1.000 0.0350 c RU . .
H15C H Uiso -0.09230 0.47880 1.01030 1.000 0.0350 c RU . .
H16A H Uiso -0.26480 0.64060 1.13290 1.000 0.0480 c RU . .
H16B H Uiso -0.28270 0.69010 1.04220 1.000 0.0480 c RU . .
H16C H Uiso -0.20520 0.70400 1.15830 1.000 0.0480 c RU . .
H17A H Uiso 0.20580 0.69270 1.08890 1.000 0.0380 c RU . .
H17B H Uiso 0.12080 0.74680 1.05480 1.000 0.0380 c RU . .
H17C H Uiso 0.14730 0.70520 0.96640 1.000 0.0380 c RU . .
H20 H Uiso 0.25740 0.83340 0.64860 1.000 0.0260 c RU . .
H22 H Uiso 0.44970 0.76160 0.48290 1.000 0.0250 c RU . .
H24A H Uiso 0.32100 0.73700 0.85750 1.000 0.0410 c RU . .
H24B H Uiso 0.20800 0.71780 0.77450 1.000 0.0410 c RU . .
H24C H Uiso 0.23390 0.78680 0.80100 1.000 0.0410 c RU . .
H25A H Uiso 0.25860 0.86020 0.43860 1.000 0.0610 c RU . .
H25B H Uiso 0.38490 0.85870 0.44000 1.000 0.0610 c RU . .
H25C H Uiso 0.34800 0.89600 0.52760 1.000 0.0610 c RU . .
H26A H Uiso 0.54610 0.64060 0.65460 1.000 0.0380 c RU . .
H26B H Uiso 0.56410 0.67570 0.55510 1.000 0.0380 c RU . .
H26C H Uiso 0.46470 0.62950 0.53920 1.000 0.0380 c RU . .
H28 H Uiso 0.06380 0.52990 0.22290 1.000 0.0310 c RU . .
H29 H Uiso -0.07320 0.49020 0.30600 1.000 0.0250 c RU . .
H30 H Uiso 0.02630 0.50390 0.59500 1.000 0.0140 c RU . .
H32 H Uiso -0.23000 0.68210 0.46730 1.000 0.0200 c RU . .
H33 H Uiso -0.20320 0.58200 0.39580 1.000 0.0210 c RU . .
H34A H Uiso -0.14420 0.45620 0.55570 1.000 0.0170 c RU . .
H34B H Uiso -0.17130 0.47460 0.43370 1.000 0.0170 c RU . .
H37 H Uiso 0.48790 0.54130 0.34090 1.000 0.0240 c RU . .
H39 H Uiso 0.34930 0.70430 0.29170 1.000 0.0280 c RU . .
H41A H Uiso 0.31790 0.47650 0.46150 1.000 0.0420 c RU . .
H41B H Uiso 0.40140 0.45980 0.39500 1.000 0.0420 c RU . .
H41C H Uiso 0.27200 0.45950 0.33910 1.000 0.0420 c RU . .
H42A H Uiso 0.58500 0.61750 0.28710 1.000 0.0550 c RU . .
H42B H Uiso 0.56650 0.68140 0.33350 1.000 0.0550 c RU . .
H42C H Uiso 0.51040 0.66640 0.21150 1.000 0.0550 c RU . .
H43A H Uiso 0.08950 0.66440 0.30690 1.000 0.0440 c RU . .
H43B H Uiso 0.16360 0.71980 0.29310 1.000 0.0440 c RU . .
H43C H Uiso 0.16710 0.69680 0.40890 1.000 0.0440 c RU . .
H46 H Uiso -0.11190 0.77210 0.87570 1.000 0.0200 c RU . .
H48 H Uiso 0.04290 0.83770 0.67190 1.000 0.0220 c RU . .
H50A H Uiso -0.22650 0.68490 0.83040 1.000 0.0270 c RU . .
H50B H Uiso -0.13600 0.63640 0.82460 1.000 0.0270 c RU . .
H50C H Uiso -0.23560 0.65030 0.72220 1.000 0.0270 c RU . .
H51A H Uiso -0.00390 0.86140 0.92070 1.000 0.0440 c RU . .
H51B H Uiso -0.06440 0.89990 0.81880 1.000 0.0440 c RU . .
H51C H Uiso 0.06390 0.88600 0.84420 1.000 0.0440 c RU . .
H52A H Uiso 0.06830 0.78070 0.53030 1.000 0.0340 c RU . .
H52B H Uiso -0.03850 0.74260 0.47350 1.000 0.0340 c RU . .
H52C H Uiso 0.06810 0.71000 0.54640 1.000 0.0340 c RU . .
H53A H Uiso 0.49110 0.52650 0.58450 1.000 0.0270 c RU . .
H53B H Uiso 0.53910 0.46180 0.62660 1.000 0.0270 c RU . .
H54A H Uiso 0.66360 0.56310 0.59120 1.000 0.0290 c RU . .
H54B H Uiso 0.67180 0.49560 0.55150 1.000 0.0290 c RU . .
H55A H Uiso 0.81180 0.52870 0.72430 1.000 0.0370 c RU . .
H55B H Uiso 0.76080 0.46260 0.71990 1.000 0.0370 c RU . .
H56A H Uiso 0.69900 0.49510 0.85440 1.000 0.0350 c RU . .
H56B H Uiso 0.70830 0.56400 0.82400 1.000 0.0350 c RU . .
H57C H Uiso 0.46520 0.29740 0.24790 0.504(18) 0.0330 c RUP B 4
H57D H Uiso 0.35040 0.26880 0.25210 0.504(18) 0.0330 c RUP B 4
H58C H Uiso 0.26320 0.35530 0.21440 0.504(18) 0.0350 c RUP B 4
H58D H Uiso 0.38350 0.38490 0.24730 0.504(18) 0.0350 c RUP B 4
H59C H Uiso 0.24460 0.38260 0.05170 0.504(18) 0.0370 c RUP B 4
H59D H Uiso 0.36870 0.40680 0.08290 0.504(18) 0.0370 c RUP B 4
H60C H Uiso 0.42180 0.33200 0.02180 0.504(18) 0.0350 c RUP B 4
H60D H Uiso 0.29550 0.31450 -0.02740 0.504(18) 0.0350 c RUP B 4
H61A H Uiso 0.43000 0.30450 0.68990 1.000 0.0770 c RU . .
H61B H Uiso 0.30950 0.28230 0.68990 1.000 0.0770 c RU . .
H62A H Uiso 0.27070 0.38080 0.66800 1.000 0.0670 c RU . .
H62B H Uiso 0.36640 0.39260 0.61200 1.000 0.0670 c RU . .
H63A H Uiso 0.15880 0.33640 0.51690 1.000 0.0630 c RU . .
H63B H Uiso 0.21020 0.39260 0.47010 1.000 0.0630 c RU . .
H64A H Uiso 0.24790 0.29360 0.40460 1.000 0.0540 c RU . .
H64B H Uiso 0.35270 0.33630 0.44790 1.000 0.0540 c RU . .
H57A H Uiso 0.46490 0.30890 0.22470 0.496(18) 0.0340 c RUP B 3
H57B H Uiso 0.36720 0.28360 0.26790 0.496(18) 0.0340 c RUP B 3
H58A H Uiso 0.27380 0.36770 0.22930 0.496(18) 0.0350 c RUP B 3
H58B H Uiso 0.38350 0.39670 0.21230 0.496(18) 0.0350 c RUP B 3
H59A H Uiso 0.19610 0.37070 0.05960 0.496(18) 0.0350 c RUP B 3
H59B H Uiso 0.30450 0.40110 0.04290 0.496(18) 0.0350 c RUP B 3
H60A H Uiso 0.35840 0.32180 -0.00470 0.496(18) 0.0350 c RUP B 3
H60B H Uiso 0.23590 0.29830 -0.01980 0.496(18) 0.0350 c RUP B 3


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.021(4) . . yes
Au1 C31 2.020(4) . . yes
Au2 C5 2.016(5) . . yes
Au2 C27 2.020(5) . . yes
P1 F3 1.597(4) . . yes
P1 F1 1.604(4) . . yes
P1 F2 1.579(4) . . yes
P1 F6 1.600(4) . . yes
P1 F4 1.588(3) . . yes
P1 F5 1.617(4) . . yes
P2A F7A 1.587(13) . . yes
P2A F10A 1.617(11) . . yes
P2A F8A 1.576(13) . . yes
P2A F9A 1.609(11) . . yes
P2A F11A 1.562(11) . . yes
P2A F12A 1.545(13) . . yes
P2 F9 1.587(19) . . yes
P2 F7 1.59(2) . . yes
P2 F8 1.572(19) . . yes
P2 F12 1.546(17) . . yes
P2 F10 1.617(16) . . yes
P2 F11 1.561(19) . . yes
O1 C8 1.405(6) . . yes
O2 C34 1.410(6) . . yes
N1 C1 1.342(5) . . yes
N1 C2 1.386(5) . . yes
O1 H1A 0.8400 . . no
N1 C9 1.448(6) . . yes
N2 C3 1.385(5) . . yes
N2 C4 1.456(6) . . yes
N2 C1 1.355(6) . . yes
O2 H2B 0.8400 . . no
N3 C5 1.354(6) . . yes
N3 C7 1.389(6) . . yes
N3 C4 1.467(6) . . yes
N4 C18 1.452(6) . . yes
N4 C5 1.345(6) . . yes
N4 C6 1.390(6) . . yes
N5 C35 1.438(6) . . yes
N5 C27 1.346(6) . . yes
N5 C28 1.398(7) . . yes
N6 C29 1.390(6) . . yes
N6 C27 1.352(6) . . yes
N6 C30 1.460(6) . . yes
N7 C30 1.471(6) . . yes
N7 C33 1.385(6) . . yes
N7 C31 1.349(5) . . yes
N8 C31 1.349(6) . . yes
N8 C44 1.445(6) . . yes
N8 C32 1.386(6) . . yes
C2 C3 1.342(7) . . no
C4 C8 1.520(7) . . no
C6 C7 1.342(6) . . no
C9 C14 1.400(6) . . no
C9 C10 1.396(7) . . no
C10 C11 1.390(7) . . no
C10 C15 1.509(6) . . no
C11 C12 1.398(8) . . no
C12 C16 1.515(8) . . no
C12 C13 1.391(7) . . no
C13 C14 1.384(7) . . no
C14 C17 1.512(7) . . no
C18 C19 1.393(7) . . no
C18 C23 1.393(7) . . no
C19 C24 1.507(7) . . no
C19 C20 1.385(7) . . no
C20 C21 1.413(8) . . no
C21 C25 1.515(8) . . no
C21 C22 1.374(7) . . no
C22 C23 1.400(7) . . no
C23 C26 1.499(7) . . no
C28 C29 1.339(8) . . no
C30 C34 1.530(7) . . no
C32 C33 1.357(6) . . no
C35 C36 1.403(7) . . no
C35 C40 1.400(8) . . no
C36 C37 1.385(7) . . no
C36 C41 1.494(6) . . no
C37 C38 1.391(8) . . no
C38 C42 1.506(9) . . no
C38 C39 1.386(8) . . no
C39 C40 1.401(7) . . no
C40 C43 1.496(8) . . no
C44 C49 1.402(7) . . no
C44 C45 1.394(7) . . no
C45 C50 1.510(7) . . no
C45 C46 1.394(7) . . no
C46 C47 1.388(7) . . no
C47 C51 1.513(7) . . no
C47 C48 1.388(8) . . no
C48 C49 1.393(7) . . no
C49 C52 1.505(7) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 1.0000 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C11 H11 0.9500 . . no
C13 H13 0.9500 . . no
C15 H15A 0.9800 . . no
C15 H15C 0.9800 . . no
C15 H15B 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16C 0.9800 . . no
C16 H16B 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17C 0.9800 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C24 H24C 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26C 0.9800 . . no
C26 H26B 0.9800 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 1.0000 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34A 0.9900 . . no
C34 H34B 0.9900 . . no
C37 H37 0.9500 . . no
C39 H39 0.9500 . . no
C41 H41A 0.9800 . . no
C41 H41B 0.9800 . . no
C41 H41C 0.9800 . . no
C42 H42A 0.9800 . . no
C42 H42C 0.9800 . . no
C42 H42B 0.9800 . . no
C43 H43C 0.9800 . . no
C43 H43A 0.9800 . . no
C43 H43B 0.9800 . . no
C46 H46 0.9500 . . no
C48 H48 0.9500 . . no
C50 H50A 0.9800 . . no
C50 H50B 0.9800 . . no
C50 H50C 0.9800 . . no
C51 H51C 0.9800 . . no
C51 H51A 0.9800 . . no
C51 H51B 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
O3 C53 1.440(6) . . yes
O3 C56 1.432(7) . . yes
O4A C57A 1.445(18) . . yes
O4A C60A 1.395(17) . . yes
C53 C54 1.520(7) . . no
C54 C55 1.521(8) . . no
C55 C56 1.524(8) . . no
C53 H53A 0.9900 . . no
C53 H53B 0.9900 . . no
C54 H54B 0.9900 . . no
C54 H54A 0.9900 . . no
C55 H55A 0.9900 . . no
C55 H55B 0.9900 . . no
C56 H56B 0.9900 . . no
C56 H56A 0.9900 . . no
O5 C61 1.444(9) . . yes
O5 C64 1.423(9) . . yes
C57A C58A 1.50(3) . . no
C58A C59A 1.482(18) . . no
C59A C60A 1.377(19) . . no
C57A H57C 0.9900 . . no
C57A H57D 0.9900 . . no
C58A H58D 0.9900 . . no
C58A H58C 0.9900 . . no
C59A H59C 0.9900 . . no
C59A H59D 0.9900 . . no
C60A H60D 0.9900 . . no
C60A H60C 0.9900 . . no
O4 C57 1.445(18) . . yes
O4 C60 1.396(17) . . yes
C61 C62 1.516(13) . . no
C62 C63 1.488(12) . . no
C63 C64 1.473(11) . . no
C61 H61A 0.9900 . . no
C61 H61B 0.9900 . . no
C62 H62B 0.9900 . . no
C62 H62A 0.9900 . . no
C63 H63A 0.9900 . . no
C63 H63B 0.9900 . . no
C64 H64B 0.9900 . . no
C64 H64A 0.9900 . . no
C57 C58 1.50(3) . . no
C58 C59 1.480(19) . . no
C59 C60 1.381(19) . . no
C57 H57A 0.9900 . . no
C57 H57B 0.9900 . . no
C58 H58A 0.9900 . . no
C58 H58B 0.9900 . . no
C59 H59A 0.9900 . . no
C59 H59B 0.9900 . . no
C60 H60A 0.9900 . . no
C60 H60B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C31 175.22(16) . . . yes
C5 Au2 C27 173.5(2) . . . yes
F2 P1 F4 90.3(2) . . . yes
F2 P1 F5 90.5(2) . . . yes
F2 P1 F6 91.0(2) . . . yes
F3 P1 F4 90.9(2) . . . yes
F3 P1 F5 178.4(2) . . . yes
F3 P1 F6 89.9(2) . . . yes
F4 P1 F5 89.1(2) . . . yes
F4 P1 F6 178.4(2) . . . yes
F5 P1 F6 90.0(2) . . . yes
F1 P1 F2 179.4(2) . . . yes
F1 P1 F3 89.46(19) . . . yes
F1 P1 F4 90.01(18) . . . yes
F1 P1 F5 89.0(2) . . . yes
F1 P1 F6 88.64(19) . . . yes
F2 P1 F3 91.0(2) . . . yes
F9A P2A F11A 172.9(7) . . . yes
F9A P2A F12A 90.0(6) . . . yes
F10A P2A F11A 86.4(6) . . . yes
F10A P2A F12A 176.6(7) . . . yes
F11A P2A F12A 97.1(7) . . . yes
F7A P2A F11A 90.0(7) . . . yes
F7A P2A F12A 90.8(7) . . . yes
F8A P2A F9A 88.9(6) . . . yes
F8A P2A F10A 89.6(6) . . . yes
F7A P2A F8A 178.3(8) . . . yes
F7A P2A F9A 89.9(6) . . . yes
F7A P2A F10A 89.2(6) . . . yes
F9A P2A F10A 86.6(6) . . . yes
F8A P2A F11A 91.1(7) . . . yes
F8A P2A F12A 90.4(6) . . . yes
F7 P2 F8 178.5(13) . . . yes
F7 P2 F9 90.3(10) . . . yes
F7 P2 F10 88.8(11) . . . yes
F7 P2 F11 90.5(11) . . . yes
F10 P2 F12 178.7(12) . . . yes
F11 P2 F12 95.4(10) . . . yes
F8 P2 F11 90.6(10) . . . yes
F8 P2 F12 90.6(10) . . . yes
F9 P2 F10 86.8(10) . . . yes
F9 P2 F11 172.3(11) . . . yes
F7 P2 F12 90.4(11) . . . yes
F8 P2 F9 88.4(10) . . . yes
F8 P2 F10 90.3(11) . . . yes
F9 P2 F12 92.3(10) . . . yes
F10 P2 F11 85.6(9) . . . yes
C2 N1 C9 122.4(3) . . . yes
C1 N1 C2 110.8(4) . . . yes
C1 N1 C9 126.8(3) . . . yes
C8 O1 H1A 109.00 . . . no
C1 N2 C4 123.2(4) . . . yes
C3 N2 C4 125.7(4) . . . yes
C34 O2 H2B 110.00 . . . no
C1 N2 C3 110.8(4) . . . yes
C4 N3 C7 125.6(3) . . . yes
C5 N3 C7 110.5(4) . . . yes
C4 N3 C5 123.2(4) . . . yes
C5 N4 C6 111.3(4) . . . yes
C5 N4 C18 123.9(4) . . . yes
C6 N4 C18 124.4(4) . . . yes
C27 N5 C28 110.1(4) . . . yes
C27 N5 C35 126.4(4) . . . yes
C28 N5 C35 123.4(4) . . . yes
C27 N6 C30 122.9(4) . . . yes
C27 N6 C29 110.7(4) . . . yes
C29 N6 C30 126.0(4) . . . yes
C31 N7 C33 111.3(3) . . . yes
C30 N7 C33 125.0(4) . . . yes
C30 N7 C31 122.9(4) . . . yes
C31 N8 C32 110.9(4) . . . yes
C31 N8 C44 123.4(4) . . . yes
C32 N8 C44 125.2(4) . . . yes
Au1 C1 N2 128.6(3) . . . yes
Au1 C1 N1 126.4(3) . . . yes
N1 C1 N2 105.0(3) . . . yes
N1 C2 C3 107.0(3) . . . yes
N2 C3 C2 106.4(4) . . . yes
N2 C4 N3 108.4(4) . . . yes
N3 C4 C8 112.4(4) . . . yes
N2 C4 C8 112.8(4) . . . yes
Au2 C5 N3 127.0(3) . . . yes
N3 C5 N4 104.9(4) . . . yes
Au2 C5 N4 127.8(4) . . . yes
N4 C6 C7 106.3(4) . . . yes
N3 C7 C6 107.1(4) . . . yes
O1 C8 C4 110.2(4) . . . yes
N1 C9 C14 119.3(4) . . . yes
C10 C9 C14 122.2(5) . . . no
N1 C9 C10 118.2(4) . . . yes
C11 C10 C15 120.9(5) . . . no
C9 C10 C11 118.0(4) . . . no
C9 C10 C15 121.1(4) . . . no
C10 C11 C12 121.3(5) . . . no
C11 C12 C13 118.7(4) . . . no
C13 C12 C16 120.7(4) . . . no
C11 C12 C16 120.7(5) . . . no
C12 C13 C14 122.0(4) . . . no
C9 C14 C13 117.7(5) . . . no
C13 C14 C17 121.3(4) . . . no
C9 C14 C17 120.9(5) . . . no
N4 C18 C19 117.2(4) . . . yes
C19 C18 C23 123.2(4) . . . no
N4 C18 C23 119.6(4) . . . yes
C18 C19 C20 117.9(5) . . . no
C18 C19 C24 121.3(4) . . . no
C20 C19 C24 120.8(5) . . . no
C19 C20 C21 120.8(5) . . . no
C22 C21 C25 120.7(5) . . . no
C20 C21 C25 120.2(5) . . . no
C20 C21 C22 119.2(4) . . . no
C21 C22 C23 122.0(5) . . . no
C18 C23 C22 116.9(4) . . . no
C22 C23 C26 120.9(5) . . . no
C18 C23 C26 122.1(4) . . . no
N5 C27 N6 105.5(4) . . . yes
Au2 C27 N6 130.5(4) . . . yes
Au2 C27 N5 124.0(4) . . . yes
N5 C28 C29 107.1(4) . . . yes
N6 C29 C28 106.6(4) . . . yes
N7 C30 C34 111.1(4) . . . yes
N6 C30 N7 108.3(3) . . . yes
N6 C30 C34 112.8(4) . . . yes
Au1 C31 N8 126.5(3) . . . yes
Au1 C31 N7 128.3(3) . . . yes
N7 C31 N8 105.0(3) . . . yes
N8 C32 C33 106.8(4) . . . yes
N7 C33 C32 106.1(4) . . . yes
O2 C34 C30 111.0(4) . . . yes
N5 C35 C36 118.0(5) . . . yes
C36 C35 C40 122.9(4) . . . no
N5 C35 C40 119.0(4) . . . yes
C35 C36 C37 117.4(4) . . . no
C35 C36 C41 121.1(5) . . . no
C37 C36 C41 121.6(4) . . . no
C36 C37 C38 122.2(5) . . . no
C37 C38 C42 120.6(6) . . . no
C37 C38 C39 118.6(5) . . . no
C39 C38 C42 120.9(6) . . . no
C38 C39 C40 122.4(5) . . . no
C35 C40 C43 122.4(5) . . . no
C39 C40 C43 121.0(4) . . . no
C35 C40 C39 116.6(4) . . . no
N8 C44 C49 117.3(4) . . . yes
N8 C44 C45 119.9(4) . . . yes
C45 C44 C49 122.9(4) . . . no
C46 C45 C50 120.7(5) . . . no
C44 C45 C50 122.0(4) . . . no
C44 C45 C46 117.4(4) . . . no
C45 C46 C47 121.6(5) . . . no
C46 C47 C51 120.2(5) . . . no
C48 C47 C51 120.7(5) . . . no
C46 C47 C48 119.1(4) . . . no
C47 C48 C49 121.8(5) . . . no
C44 C49 C52 121.3(4) . . . no
C48 C49 C52 121.5(4) . . . no
C44 C49 C48 117.2(5) . . . no
N1 C2 H2 126.00 . . . no
C3 C2 H2 127.00 . . . no
C2 C3 H3 127.00 . . . no
N2 C3 H3 127.00 . . . no
C8 C4 H4 108.00 . . . no
N2 C4 H4 108.00 . . . no
N3 C4 H4 108.00 . . . no
C7 C6 H6 127.00 . . . no
N4 C6 H6 127.00 . . . no
N3 C7 H7 126.00 . . . no
C6 C7 H7 126.00 . . . no
H8A C8 H8B 108.00 . . . no
C4 C8 H8A 110.00 . . . no
C4 C8 H8B 110.00 . . . no
O1 C8 H8A 110.00 . . . no
O1 C8 H8B 110.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C12 C13 H13 119.00 . . . no
C14 C13 H13 119.00 . . . no
C10 C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
C10 C15 H15B 109.00 . . . no
C10 C15 H15A 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 110.00 . . . no
C12 C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
C12 C16 H16C 110.00 . . . no
H16A C16 H16B 109.00 . . . no
C12 C16 H16A 109.00 . . . no
H16B C16 H16C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C14 C17 H17A 109.00 . . . no
C14 C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17A C17 H17B 110.00 . . . no
C14 C17 H17C 109.00 . . . no
C21 C20 H20 120.00 . . . no
C19 C20 H20 120.00 . . . no
C23 C22 H22 119.00 . . . no
C21 C22 H22 119.00 . . . no
C19 C24 H24C 109.00 . . . no
C19 C24 H24A 110.00 . . . no
C19 C24 H24B 109.00 . . . no
H24B C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
C21 C25 H25A 109.00 . . . no
H25A C25 H25B 109.00 . . . no
C21 C25 H25B 109.00 . . . no
C21 C25 H25C 110.00 . . . no
H25A C25 H25C 110.00 . . . no
H25B C25 H25C 109.00 . . . no
C23 C26 H26C 109.00 . . . no
C23 C26 H26A 109.00 . . . no
C23 C26 H26B 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 110.00 . . . no
H26B C26 H26C 110.00 . . . no
C29 C28 H28 126.00 . . . no
N5 C28 H28 127.00 . . . no
N6 C29 H29 127.00 . . . no
C28 C29 H29 127.00 . . . no
N6 C30 H30 108.00 . . . no
N7 C30 H30 108.00 . . . no
C34 C30 H30 108.00 . . . no
C33 C32 H32 127.00 . . . no
N8 C32 H32 127.00 . . . no
N7 C33 H33 127.00 . . . no
C32 C33 H33 127.00 . . . no
O2 C34 H34B 110.00 . . . no
O2 C34 H34A 109.00 . . . no
C30 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
C30 C34 H34A 109.00 . . . no
C38 C37 H37 119.00 . . . no
C36 C37 H37 119.00 . . . no
C40 C39 H39 119.00 . . . no
C38 C39 H39 119.00 . . . no
H41B C41 H41C 109.00 . . . no
C36 C41 H41C 109.00 . . . no
C36 C41 H41A 109.00 . . . no
C36 C41 H41B 110.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
C38 C42 H42B 109.00 . . . no
C38 C42 H42A 110.00 . . . no
C38 C42 H42C 110.00 . . . no
H42A C42 H42B 110.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 109.00 . . . no
C40 C43 H43B 109.00 . . . no
C40 C43 H43C 109.00 . . . no
C40 C43 H43A 110.00 . . . no
H43A C43 H43B 110.00 . . . no
H43A C43 H43C 109.00 . . . no
H43B C43 H43C 110.00 . . . no
C47 C46 H46 119.00 . . . no
C45 C46 H46 119.00 . . . no
C47 C48 H48 119.00 . . . no
C49 C48 H48 119.00 . . . no
C45 C50 H50C 109.00 . . . no
C45 C50 H50B 109.00 . . . no
C45 C50 H50A 109.00 . . . no
H50B C50 H50C 109.00 . . . no
H50A C50 H50B 110.00 . . . no
H50A C50 H50C 109.00 . . . no
H51A C51 H51B 109.00 . . . no
C47 C51 H51A 110.00 . . . no
C47 C51 H51B 109.00 . . . no
C47 C51 H51C 109.00 . . . no
H51A C51 H51C 109.00 . . . no
H51B C51 H51C 109.00 . . . no
H52B C52 H52C 110.00 . . . no
C49 C52 H52A 109.00 . . . no
C49 C52 H52B 109.00 . . . no
C49 C52 H52C 110.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 109.00 . . . no
C53 O3 C56 109.4(4) . . . yes
C57A O4A C60A 106.3(10) . . . yes
O3 C53 C54 104.4(4) . . . yes
C53 C54 C55 101.1(4) . . . no
C54 C55 C56 103.1(4) . . . no
O3 C56 C55 106.6(4) . . . yes
O3 C53 H53A 111.00 . . . no
O3 C53 H53B 111.00 . . . no
C54 C53 H53B 111.00 . . . no
H53A C53 H53B 109.00 . . . no
C54 C53 H53A 111.00 . . . no
C53 C54 H54B 111.00 . . . no
C55 C54 H54A 112.00 . . . no
C55 C54 H54B 112.00 . . . no
H54A C54 H54B 109.00 . . . no
C53 C54 H54A 112.00 . . . no
C54 C55 H55B 111.00 . . . no
C56 C55 H55A 111.00 . . . no
C54 C55 H55A 111.00 . . . no
H55A C55 H55B 109.00 . . . no
C56 C55 H55B 111.00 . . . no
O3 C56 H56A 110.00 . . . no
O3 C56 H56B 110.00 . . . no
C55 C56 H56B 110.00 . . . no
H56A C56 H56B 109.00 . . . no
C55 C56 H56A 110.00 . . . no
C61 O5 C64 106.1(5) . . . yes
O4A C57A C58A 105.2(11) . . . yes
C57A C58A C59A 104.5(15) . . . no
C58A C59A C60A 107.2(12) . . . no
O4A C60A C59A 111.5(11) . . . yes
O4A C57A H57C 111.00 . . . no
O4A C57A H57D 111.00 . . . no
C58A C57A H57D 110.00 . . . no
H57C C57A H57D 109.00 . . . no
C58A C57A H57C 111.00 . . . no
C57A C58A H58D 111.00 . . . no
C59A C58A H58C 111.00 . . . no
C59A C58A H58D 111.00 . . . no
H58C C58A H58D 109.00 . . . no
C57A C58A H58C 111.00 . . . no
C58A C59A H59D 110.00 . . . no
C60A C59A H59C 110.00 . . . no
C58A C59A H59C 110.00 . . . no
H59C C59A H59D 109.00 . . . no
C60A C59A H59D 110.00 . . . no
O4A C60A H60C 109.00 . . . no
O4A C60A H60D 109.00 . . . no
C59A C60A H60D 109.00 . . . no
H60C C60A H60D 108.00 . . . no
C59A C60A H60C 109.00 . . . no
C57 O4 C60 106.0(10) . . . yes
O5 C61 C62 105.1(6) . . . yes
C61 C62 C63 102.9(7) . . . no
C62 C63 C64 98.0(7) . . . no
O5 C64 C63 106.6(6) . . . yes
O5 C61 H61A 111.00 . . . no
O5 C61 H61B 111.00 . . . no
C62 C61 H61B 111.00 . . . no
H61A C61 H61B 109.00 . . . no
C62 C61 H61A 111.00 . . . no
C61 C62 H62B 111.00 . . . no
C63 C62 H62A 111.00 . . . no
C63 C62 H62B 111.00 . . . no
H62A C62 H62B 109.00 . . . no
C61 C62 H62A 111.00 . . . no
C62 C63 H63B 112.00 . . . no
C64 C63 H63A 112.00 . . . no
C62 C63 H63A 112.00 . . . no
H63A C63 H63B 110.00 . . . no
C64 C63 H63B 112.00 . . . no
O5 C64 H64A 110.00 . . . no
O5 C64 H64B 110.00 . . . no
C63 C64 H64B 110.00 . . . no
H64A C64 H64B 109.00 . . . no
C63 C64 H64A 110.00 . . . no
O4 C57 C58 105.9(15) . . . yes
C57 C58 C59 104.7(12) . . . no
C58 C59 C60 107.0(13) . . . no
O4 C60 C59 111.2(11) . . . yes
O4 C57 H57A 110.00 . . . no
O4 C57 H57B 111.00 . . . no
C58 C57 H57A 111.00 . . . no
C58 C57 H57B 111.00 . . . no
H57A C57 H57B 109.00 . . . no
C57 C58 H58A 111.00 . . . no
C57 C58 H58B 111.00 . . . no
C59 C58 H58A 111.00 . . . no
C59 C58 H58B 111.00 . . . no
H58A C58 H58B 109.00 . . . no
C58 C59 H59A 110.00 . . . no
C58 C59 H59B 110.00 . . . no
C60 C59 H59A 110.00 . . . no
C60 C59 H59B 110.00 . . . no
H59A C59 H59B 109.00 . . . no
O4 C60 H60A 109.00 . . . no
O4 C60 H60B 109.00 . . . no
C59 C60 H60A 109.00 . . . no
C59 C60 H60B 109.00 . . . no
H60A C60 H60B 108.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 Au1 -177.1(3) . . . . no
C2 N1 C1 N2 0.9(5) . . . . no
C9 N1 C1 Au1 6.5(7) . . . . no
C9 N1 C1 N2 -175.5(4) . . . . no
C1 N1 C2 C3 -0.6(5) . . . . no
C9 N1 C2 C3 176.0(4) . . . . no
C1 N1 C9 C10 84.5(6) . . . . no
C1 N1 C9 C14 -101.5(5) . . . . no
C2 N1 C9 C10 -91.4(5) . . . . no
C2 N1 C9 C14 82.6(6) . . . . no
C3 N2 C1 Au1 177.1(3) . . . . no
C3 N2 C1 N1 -0.9(5) . . . . no
C4 N2 C1 Au1 2.6(6) . . . . no
C4 N2 C1 N1 -175.4(4) . . . . no
C1 N2 C3 C2 0.5(5) . . . . no
C4 N2 C3 C2 174.9(4) . . . . no
C1 N2 C4 N3 83.4(5) . . . . no
C1 N2 C4 C8 -151.5(4) . . . . no
C3 N2 C4 N3 -90.3(5) . . . . no
C3 N2 C4 C8 34.9(6) . . . . no
C5 N3 C4 N2 -104.5(5) . . . . no
C5 N3 C4 C8 130.2(5) . . . . no
C7 N3 C4 N2 64.8(6) . . . . no
C7 N3 C4 C8 -60.6(6) . . . . no
C4 N3 C5 Au2 -15.8(7) . . . . no
C4 N3 C5 N4 170.3(4) . . . . no
C7 N3 C5 Au2 173.5(4) . . . . no
C7 N3 C5 N4 -0.4(5) . . . . no
C4 N3 C7 C6 -170.1(4) . . . . no
C5 N3 C7 C6 0.3(6) . . . . no
C6 N4 C5 Au2 -173.5(4) . . . . no
C6 N4 C5 N3 0.3(5) . . . . no
C18 N4 C5 Au2 14.5(7) . . . . no
C18 N4 C5 N3 -171.7(4) . . . . no
C5 N4 C6 C7 -0.1(6) . . . . no
C18 N4 C6 C7 171.9(4) . . . . no
C5 N4 C18 C19 89.6(6) . . . . no
C5 N4 C18 C23 -92.1(6) . . . . no
C6 N4 C18 C19 -81.4(6) . . . . no
C6 N4 C18 C23 96.9(6) . . . . no
C28 N5 C27 Au2 178.7(4) . . . . no
C28 N5 C27 N6 0.2(5) . . . . no
C35 N5 C27 Au2 2.4(7) . . . . no
C35 N5 C27 N6 -176.1(5) . . . . no
C27 N5 C28 C29 -0.4(6) . . . . no
C35 N5 C28 C29 176.0(5) . . . . no
C27 N5 C35 C36 90.6(6) . . . . no
C27 N5 C35 C40 -92.9(6) . . . . no
C28 N5 C35 C36 -85.2(6) . . . . no
C28 N5 C35 C40 91.4(6) . . . . no
C29 N6 C27 Au2 -178.3(4) . . . . no
C29 N6 C27 N5 0.1(5) . . . . no
C30 N6 C27 Au2 7.9(7) . . . . no
C30 N6 C27 N5 -173.7(4) . . . . no
C27 N6 C29 C28 -0.3(6) . . . . no
C30 N6 C29 C28 173.3(5) . . . . no
C27 N6 C30 N7 76.8(5) . . . . no
C27 N6 C30 C34 -159.8(4) . . . . no
C29 N6 C30 N7 -96.0(5) . . . . no
C29 N6 C30 C34 27.3(6) . . . . no
C31 N7 C30 N6 -104.5(4) . . . . no
C31 N7 C30 C34 131.1(4) . . . . no
C33 N7 C30 N6 64.7(6) . . . . no
C33 N7 C30 C34 -59.7(5) . . . . no
C30 N7 C31 Au1 -15.0(6) . . . . no
C30 N7 C31 N8 170.6(4) . . . . no
C33 N7 C31 Au1 174.5(3) . . . . no
C33 N7 C31 N8 0.1(5) . . . . no
C30 N7 C33 C32 -170.7(4) . . . . no
C31 N7 C33 C32 -0.4(5) . . . . no
C32 N8 C31 Au1 -174.2(3) . . . . no
C32 N8 C31 N7 0.3(5) . . . . no
C44 N8 C31 Au1 14.0(6) . . . . no
C44 N8 C31 N7 -171.4(4) . . . . no
C31 N8 C32 C33 -0.6(5) . . . . no
C44 N8 C32 C33 171.0(4) . . . . no
C31 N8 C44 C45 -82.2(6) . . . . no
C31 N8 C44 C49 97.3(5) . . . . no
C32 N8 C44 C45 107.3(6) . . . . no
C32 N8 C44 C49 -73.2(6) . . . . no
N1 C2 C3 N2 0.0(5) . . . . no
N2 C4 C8 O1 171.7(4) . . . . no
N3 C4 C8 O1 -65.4(5) . . . . no
N4 C6 C7 N3 -0.1(5) . . . . no
N1 C9 C10 C11 172.8(3) . . . . no
N1 C9 C10 C15 -6.9(6) . . . . no
C14 C9 C10 C11 -1.1(6) . . . . no
C14 C9 C10 C15 179.2(4) . . . . no
N1 C9 C14 C13 -172.5(4) . . . . no
N1 C9 C14 C17 7.9(6) . . . . no
C10 C9 C14 C13 1.3(7) . . . . no
C10 C9 C14 C17 -178.4(4) . . . . no
C9 C10 C11 C12 -0.5(6) . . . . no
C15 C10 C11 C12 179.3(4) . . . . no
C10 C11 C12 C13 1.7(7) . . . . no
C10 C11 C12 C16 -179.1(4) . . . . no
C11 C12 C13 C14 -1.4(8) . . . . no
C16 C12 C13 C14 179.3(5) . . . . no
C12 C13 C14 C9 0.0(7) . . . . no
C12 C13 C14 C17 179.6(5) . . . . no
N4 C18 C19 C20 178.1(5) . . . . no
N4 C18 C19 C24 -1.9(7) . . . . no
C23 C18 C19 C20 -0.2(8) . . . . no
C23 C18 C19 C24 179.8(5) . . . . no
N4 C18 C23 C22 -178.4(4) . . . . no
N4 C18 C23 C26 1.2(7) . . . . no
C19 C18 C23 C22 -0.2(7) . . . . no
C19 C18 C23 C26 179.4(5) . . . . no
C18 C19 C20 C21 0.1(8) . . . . no
C24 C19 C20 C21 -179.9(5) . . . . no
C19 C20 C21 C22 0.3(8) . . . . no
C19 C20 C21 C25 -179.6(6) . . . . no
C20 C21 C22 C23 -0.7(8) . . . . no
C25 C21 C22 C23 179.2(5) . . . . no
C21 C22 C23 C18 0.7(7) . . . . no
C21 C22 C23 C26 -178.9(5) . . . . no
N5 C28 C29 N6 0.4(6) . . . . no
N6 C30 C34 O2 53.8(5) . . . . no
N7 C30 C34 O2 175.6(4) . . . . no
N8 C32 C33 N7 0.6(5) . . . . no
N5 C35 C36 C37 175.1(4) . . . . no
N5 C35 C36 C41 -4.8(6) . . . . no
C40 C35 C36 C37 -1.4(6) . . . . no
C40 C35 C36 C41 178.8(4) . . . . no
N5 C35 C40 C39 -174.6(4) . . . . no
N5 C35 C40 C43 6.8(7) . . . . no
C36 C35 C40 C39 1.8(7) . . . . no
C36 C35 C40 C43 -176.8(4) . . . . no
C35 C36 C37 C38 -0.3(7) . . . . no
C41 C36 C37 C38 179.6(5) . . . . no
C36 C37 C38 C39 1.4(8) . . . . no
C36 C37 C38 C42 -179.3(5) . . . . no
C37 C38 C39 C40 -0.9(8) . . . . no
C42 C38 C39 C40 179.7(5) . . . . no
C38 C39 C40 C35 -0.6(7) . . . . no
C38 C39 C40 C43 178.0(5) . . . . no
N8 C44 C45 C46 178.7(4) . . . . no
N8 C44 C45 C50 -1.5(7) . . . . no
C49 C44 C45 C46 -0.8(8) . . . . no
C49 C44 C45 C50 179.1(5) . . . . no
N8 C44 C49 C48 179.5(5) . . . . no
N8 C44 C49 C52 -1.9(7) . . . . no
C45 C44 C49 C48 -1.1(8) . . . . no
C45 C44 C49 C52 177.6(5) . . . . no
C44 C45 C46 C47 2.7(8) . . . . no
C50 C45 C46 C47 -177.2(5) . . . . no
C45 C46 C47 C48 -2.7(8) . . . . no
C45 C46 C47 C51 178.6(5) . . . . no
C46 C47 C48 C49 0.7(8) . . . . no
C51 C47 C48 C49 179.4(5) . . . . no
C47 C48 C49 C44 1.1(8) . . . . no
C47 C48 C49 C52 -177.5(5) . . . . no
C56 O3 C53 C54 -26.2(5) . . . . no
C53 O3 C56 C55 2.9(6) . . . . no
C60A O4A C57A C58A 23(3) . . . . no
C57A O4A C60A C59A -21(2) . . . . no
O3 C53 C54 C55 38.3(4) . . . . no
C53 C54 C55 C56 -35.8(5) . . . . no
C54 C55 C56 O3 21.4(5) . . . . no
C64 O5 C61 C62 0.6(8) . . . . no
C61 O5 C64 C63 -28.9(8) . . . . no
O4A C57A C58A C59A -17(3) . . . . no
C57A C58A C59A C60A 5(3) . . . . no
C58A C59A C60A O4A 10(2) . . . . no
O5 C61 C62 C63 27.1(9) . . . . no
C61 C62 C63 C64 -42.3(8) . . . . no
C62 C63 C64 O5 44.7(7) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1 H1A O3 0.8400 1.8800 2.703(5) 169.00 . yes
O2 H2B F11A 0.8400 2.0800 2.904(10) 167.00 . yes

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.353 0.818 0.106 122 39 ' '
2 0.647 0.318 0.894 123 39 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 2 additional disordered molecules of tetrahydrofuran 
which were treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;




#===END
####################################################################### 
# 
# 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_Ag2_LiPr_2_BPh4_2
_database_code_depnum_ccdc_archive 'CCDC 1511531'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;

#===============================================================================

# start Validation Reply Form 
_vrf_PLAT420_Ag2_LiPr_2_BPh4_2   
;
PROBLEM: D-H Without Acceptor       O1     --  H1     ...     Please Check            
RESPONSE:Due to the packing the OH groups are surrounded by BPh4 anions and
         isopropyl wingtips. Therefore no H-bond acceptors are present.
;
# end Validation Reply Form

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 Ag2 N8 O2, 2(C24 H20 B)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C76 H84 Ag2 B2 N8 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1378.87
_chemical_compound_source        'see text'

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'
Ag Ag -0.8971 1.1015 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   9.9899(7)
_cell_length_b                   14.7429(9)
_cell_length_c                   22.6289(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.939(3)
_cell_angle_gamma                90
_cell_volume                     3272.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9716
_cell_measurement_theta_min      2.4238
_cell_measurement_theta_max      26.5405
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.128
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.653
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           10 s per frame
dx                                  55 mm
4320 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            77780
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5996
# number of observed reflections (> n sig(I))
_reflns_number_gt                5489
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0326P)²+4.7223P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5996
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.066

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag Uani 0.65961(2) 0.43968(2) 0.52620(2) 1.000 0.0167(1) d . . .
O1 O Uani 0.70496(19) 0.53948(13) 0.33652(9) 1.000 0.0350(6) d . . .
N1 N Uani 0.68043(19) 0.27329(13) 0.44686(8) 1.000 0.0167(5) d . . .
N2 N Uani 0.58875(18) 0.38191(12) 0.39061(8) 1.000 0.0162(5) d . . .
N3 N Uani 0.37341(19) 0.45572(13) 0.35825(8) 1.000 0.0169(5) d . . .
N4 N Uani 0.1628(2) 0.46239(14) 0.36420(9) 1.000 0.0226(6) d . . .
C1 C Uani 0.8824(3) 0.18657(19) 0.49598(12) 1.000 0.0314(8) d . . .
C2 C Uani 0.7396(2) 0.21772(16) 0.50006(10) 1.000 0.0200(7) d . . .
C3 C Uani 0.6448(3) 0.13924(18) 0.50623(12) 1.000 0.0284(8) d . . .
C4 C Uani 0.6359(2) 0.35953(15) 0.44892(9) 1.000 0.0156(6) d . . .
C5 C Uani 0.6605(2) 0.24202(16) 0.38836(10) 1.000 0.0215(7) d . . .
C6 C Uani 0.6029(2) 0.31007(16) 0.35283(10) 1.000 0.0210(7) d . . .
C7 C Uani 0.5208(2) 0.46766(15) 0.37159(10) 1.000 0.0176(6) d . . .
C8 C Uani 0.2877(2) 0.48689(15) 0.39354(9) 1.000 0.0168(6) d . . .
C9 C Uani 0.3014(2) 0.41149(18) 0.30804(11) 1.000 0.0246(7) d . . .
C10 C Uani 0.1697(3) 0.41562(18) 0.31215(11) 1.000 0.0261(8) d . . .
C11 C Uani 0.0283(3) 0.47599(19) 0.38254(13) 1.000 0.0295(8) d . . .
C12 C Uani 0.0228(3) 0.55812(18) 0.42029(14) 1.000 0.0319(9) d . . .
C13 C Uani -0.0145(3) 0.39094(19) 0.40893(15) 1.000 0.0390(10) d . . .
C14 C Uani 0.5703(3) 0.51035(17) 0.31823(11) 1.000 0.0259(8) d . . .
C15 C Uani 0.5452(2) -0.10250(17) 0.69751(11) 1.000 0.0256(7) d . . .
C16 C Uani 0.5621(2) -0.05293(16) 0.64768(12) 1.000 0.0250(8) d . . .
C17 C Uani 0.4810(2) 0.02297(16) 0.63039(10) 1.000 0.0200(7) d . . .
C18 C Uani 0.3822(2) 0.05306(15) 0.66215(10) 1.000 0.0164(6) d . . .
C19 C Uani 0.1422(2) 0.14436(15) 0.65561(9) 1.000 0.0165(6) d . . .
C20 C Uani 0.0670(2) 0.06368(16) 0.65211(11) 1.000 0.0211(7) d . . .
C21 C Uani -0.0711(3) 0.06182(17) 0.65485(11) 1.000 0.0249(7) d . . .
C22 C Uani -0.1402(2) 0.14127(18) 0.66139(10) 1.000 0.0235(7) d . . .
C23 C Uani 0.5806(2) 0.31867(16) 0.78253(11) 1.000 0.0245(7) d . . .
C24 C Uani 0.6174(2) 0.29046(17) 0.72950(11) 1.000 0.0243(7) d . . .
C25 C Uani 0.5262(2) 0.24284(16) 0.68697(10) 1.000 0.0203(7) d . . .
C26 C Uani 0.3941(2) 0.21991(15) 0.69512(10) 1.000 0.0164(6) d . . .
C27 C Uani 0.3604(2) 0.25069(16) 0.74883(10) 1.000 0.0214(7) d . . .
C28 C Uani 0.4514(3) 0.29973(17) 0.79171(11) 1.000 0.0251(7) d . . .
C29 C Uani -0.0703(2) 0.22263(18) 0.66429(11) 1.000 0.0248(7) d . . .
C30 C Uani 0.0673(2) 0.22338(16) 0.66101(10) 1.000 0.0218(7) d . . .
C31 C Uani 0.4471(3) -0.07600(16) 0.72954(11) 1.000 0.0242(7) d . . .
C32 C Uani 0.3685(2) 0.00075(16) 0.71235(10) 1.000 0.0199(7) d . . .
C33 C Uani 0.2938(2) 0.18092(15) 0.57707(10) 1.000 0.0168(6) d . . .
C34 C Uani 0.3275(2) 0.26715(16) 0.55869(11) 1.000 0.0228(7) d . . .
C35 C Uani 0.3143(3) 0.29084(18) 0.49826(12) 1.000 0.0299(8) d . . .
C36 C Uani 0.2653(3) 0.2292(2) 0.45357(11) 1.000 0.0319(8) d . . .
C37 C Uani 0.2286(3) 0.14365(19) 0.46994(11) 1.000 0.0288(8) d . . .
C38 C Uani 0.2425(2) 0.12061(17) 0.53019(10) 1.000 0.0223(7) d . . .
B1 B Uani 0.3011(3) 0.15001(17) 0.64729(11) 1.000 0.0159(7) d . . .
H1 H Uiso 0.71300 0.59240 0.32390 1.000 0.0520 c RU . .
H1A H Uiso 0.92350 0.15550 0.53330 1.000 0.0470 c RU . .
H1B H Uiso 0.93810 0.23930 0.49000 1.000 0.0470 c RU . .
H1C H Uiso 0.87780 0.14480 0.46200 1.000 0.0470 c RU . .
H2 H Uiso 0.74640 0.25680 0.53660 1.000 0.0240 c RU . .
H3A H Uiso 0.68210 0.10430 0.54250 1.000 0.0430 c RU . .
H3B H Uiso 0.63650 0.09990 0.47080 1.000 0.0430 c RU . .
H3C H Uiso 0.55480 0.16280 0.50940 1.000 0.0430 c RU . .
H5 H Uiso 0.68310 0.18350 0.37560 1.000 0.0260 c RU . .
H6 H Uiso 0.57710 0.30910 0.31020 1.000 0.0250 c RU . .
H7 H Uiso 0.54270 0.51090 0.40610 1.000 0.0210 c RU . .
H9 H Uiso 0.33840 0.38370 0.27680 1.000 0.0300 c RU . .
H10 H Uiso 0.09510 0.39100 0.28450 1.000 0.0310 c RU . .
H11 H Uiso -0.03920 0.48640 0.34450 1.000 0.0350 c RU . .
H12A H Uiso -0.07200 0.57050 0.42340 1.000 0.0480 c RU . .
H12B H Uiso 0.05980 0.61020 0.40180 1.000 0.0480 c RU . .
H12C H Uiso 0.07700 0.54780 0.46060 1.000 0.0480 c RU . .
H13A H Uiso 0.04860 0.37750 0.44660 1.000 0.0580 c RU . .
H13B H Uiso -0.01350 0.34080 0.38060 1.000 0.0580 c RU . .
H13C H Uiso -0.10690 0.39840 0.41700 1.000 0.0580 c RU . .
H14A H Uiso 0.56510 0.46540 0.28540 1.000 0.0310 c RU . .
H14B H Uiso 0.51150 0.56250 0.30290 1.000 0.0310 c RU . .
H15 H Uiso 0.60040 -0.15420 0.70960 1.000 0.0310 c RU . .
H16 H Uiso 0.62890 -0.07060 0.62520 1.000 0.0300 c RU . .
H17 H Uiso 0.49330 0.05560 0.59560 1.000 0.0240 c RU . .
H20 H Uiso 0.11190 0.00800 0.64770 1.000 0.0250 c RU . .
H21 H Uiso -0.11820 0.00550 0.65220 1.000 0.0300 c RU . .
H22 H Uiso -0.23400 0.14010 0.66390 1.000 0.0280 c RU . .
H23 H Uiso 0.64350 0.35060 0.81200 1.000 0.0290 c RU . .
H24 H Uiso 0.70590 0.30390 0.72220 1.000 0.0290 c RU . .
H25 H Uiso 0.55390 0.22490 0.65080 1.000 0.0240 c RU . .
H27 H Uiso 0.27210 0.23780 0.75650 1.000 0.0260 c RU . .
H28 H Uiso 0.42370 0.32010 0.82740 1.000 0.0300 c RU . .
H29 H Uiso -0.11620 0.27800 0.66850 1.000 0.0300 c RU . .
H30 H Uiso 0.11280 0.28020 0.66250 1.000 0.0260 c RU . .
H31 H Uiso 0.43330 -0.11030 0.76340 1.000 0.0290 c RU . .
H32 H Uiso 0.30300 0.01840 0.73550 1.000 0.0240 c RU . .
H34 H Uiso 0.36050 0.31120 0.58850 1.000 0.0270 c RU . .
H35 H Uiso 0.33940 0.35000 0.48780 1.000 0.0360 c RU . .
H36 H Uiso 0.25700 0.24520 0.41240 1.000 0.0380 c RU . .
H37 H Uiso 0.19360 0.10050 0.43980 1.000 0.0350 c RU . .
H38 H Uiso 0.21620 0.06150 0.54020 1.000 0.0270 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C4 2.087(2) . . yes
Ag1 C8 2.094(2) . 3_666 yes
O1 C14 1.398(4) . . yes
N1 C2 1.483(3) . . yes
N1 C4 1.351(3) . . yes
N1 C5 1.380(3) . . yes
O1 H1 0.8400 . . no
N2 C4 1.355(3) . . yes
N2 C7 1.461(3) . . yes
N2 C6 1.385(3) . . yes
N3 C8 1.357(3) . . yes
N3 C9 1.387(3) . . yes
N3 C7 1.457(3) . . yes
N4 C10 1.378(3) . . yes
N4 C11 1.493(4) . . yes
N4 C8 1.347(3) . . yes
C1 C2 1.518(4) . . no
C2 C3 1.518(4) . . no
C5 C6 1.345(3) . . no
C7 C14 1.525(3) . . no
C9 C10 1.338(4) . . no
C11 C12 1.489(4) . . no
C11 C13 1.486(4) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2 1.0000 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C3 H3C 0.9800 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 1.0000 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 1.0000 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9900 . . no
C14 H14B 0.9900 . . no
C15 C16 1.381(4) . . no
C15 C31 1.381(4) . . no
C16 C17 1.393(3) . . no
C17 C18 1.399(3) . . no
C18 C32 1.401(3) . . no
C18 B1 1.646(3) . . yes
C19 C20 1.401(3) . . no
C19 C30 1.402(3) . . no
C19 B1 1.636(4) . . yes
C20 C21 1.393(4) . . no
C21 C22 1.382(4) . . no
C22 C29 1.383(4) . . no
C23 C24 1.384(3) . . no
C23 C28 1.374(4) . . no
C24 C25 1.384(3) . . no
C25 C26 1.408(3) . . no
C26 C27 1.397(3) . . no
C26 B1 1.648(3) . . yes
C27 C28 1.399(3) . . no
C29 C30 1.391(3) . . no
C31 C32 1.390(3) . . no
C33 C34 1.398(3) . . no
C33 C38 1.404(3) . . no
C33 B1 1.641(3) . . yes
C34 C35 1.393(4) . . no
C35 C36 1.379(4) . . no
C36 C37 1.384(4) . . no
C37 C38 1.386(3) . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C34 H34 0.9500 . . no
C35 H35 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ag1 C8 171.74(8) . . 3_666 yes
C2 N1 C4 125.10(18) . . . yes
C2 N1 C5 123.83(19) . . . yes
C4 N1 C5 111.04(18) . . . yes
C14 O1 H1 109.00 . . . no
C4 N2 C7 123.64(18) . . . yes
C6 N2 C7 125.18(18) . . . yes
C4 N2 C6 110.95(18) . . . yes
C7 N3 C8 124.27(18) . . . yes
C8 N3 C9 110.75(18) . . . yes
C7 N3 C9 124.99(18) . . . yes
C8 N4 C10 111.3(2) . . . yes
C10 N4 C11 119.9(2) . . . yes
C8 N4 C11 128.7(2) . . . yes
N1 C2 C1 110.62(19) . . . yes
N1 C2 C3 109.64(18) . . . yes
C1 C2 C3 112.6(2) . . . no
Ag1 C4 N1 125.19(15) . . . yes
Ag1 C4 N2 129.90(16) . . . yes
N1 C4 N2 104.57(17) . . . yes
N1 C5 C6 107.0(2) . . . yes
N2 C6 C5 106.48(19) . . . yes
N2 C7 N3 110.58(17) . . . yes
N2 C7 C14 112.84(18) . . . yes
N3 C7 C14 110.66(19) . . . yes
N3 C8 N4 104.36(18) . . . yes
Ag1 C8 N3 127.06(15) 3_666 . . yes
Ag1 C8 N4 128.55(16) 3_666 . . yes
N3 C9 C10 106.6(2) . . . yes
N4 C10 C9 107.0(2) . . . yes
N4 C11 C12 113.7(2) . . . yes
C12 C11 C13 114.3(3) . . . no
N4 C11 C13 109.9(2) . . . yes
O1 C14 C7 109.3(2) . . . yes
C2 C1 H1A 110.00 . . . no
C2 C1 H1B 109.00 . . . no
C2 C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
N1 C2 H2 108.00 . . . no
C1 C2 H2 108.00 . . . no
C3 C2 H2 108.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C2 C3 H3C 110.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3B C3 H3C 109.00 . . . no
N1 C5 H5 127.00 . . . no
C6 C5 H5 127.00 . . . no
N2 C6 H6 127.00 . . . no
C5 C6 H6 127.00 . . . no
N2 C7 H7 108.00 . . . no
N3 C7 H7 108.00 . . . no
C14 C7 H7 107.00 . . . no
N3 C9 H9 127.00 . . . no
C10 C9 H9 127.00 . . . no
N4 C10 H10 126.00 . . . no
C9 C10 H10 127.00 . . . no
N4 C11 H11 106.00 . . . no
C12 C11 H11 106.00 . . . no
C13 C11 H11 106.00 . . . no
C11 C12 H12A 110.00 . . . no
C11 C12 H12B 110.00 . . . no
C11 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C11 C13 H13A 109.00 . . . no
C11 C13 H13B 110.00 . . . no
C11 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
O1 C14 H14A 110.00 . . . no
O1 C14 H14B 110.00 . . . no
C7 C14 H14A 110.00 . . . no
C7 C14 H14B 110.00 . . . no
H14A C14 H14B 108.00 . . . no
C16 C15 C31 119.2(2) . . . no
C15 C16 C17 120.0(2) . . . no
C16 C17 C18 122.7(2) . . . no
C17 C18 C32 115.4(2) . . . no
C17 C18 B1 122.6(2) . . . yes
C32 C18 B1 121.58(19) . . . yes
C20 C19 C30 114.90(19) . . . no
C20 C19 B1 123.95(19) . . . yes
C30 C19 B1 120.88(19) . . . yes
C19 C20 C21 122.6(2) . . . no
C20 C21 C22 120.5(2) . . . no
C21 C22 C29 118.8(2) . . . no
C24 C23 C28 118.8(2) . . . no
C23 C24 C25 120.47(19) . . . no
C24 C25 C26 122.7(2) . . . no
C25 C26 C27 115.0(2) . . . no
C25 C26 B1 119.3(2) . . . yes
C27 C26 B1 125.15(19) . . . yes
C26 C27 C28 122.6(2) . . . no
C23 C28 C27 120.4(2) . . . no
C22 C29 C30 120.0(2) . . . no
C19 C30 C29 123.2(2) . . . no
C15 C31 C32 120.2(2) . . . no
C18 C32 C31 122.6(2) . . . no
C34 C33 C38 115.1(2) . . . no
C34 C33 B1 124.9(2) . . . yes
C38 C33 B1 119.89(19) . . . yes
C33 C34 C35 122.5(2) . . . no
C34 C35 C36 120.6(2) . . . no
C35 C36 C37 118.7(2) . . . no
C36 C37 C38 120.3(2) . . . no
C33 C38 C37 122.8(2) . . . no
C18 B1 C19 112.53(19) . . . yes
C18 B1 C26 102.39(18) . . . yes
C18 B1 C33 111.63(19) . . . yes
C19 B1 C26 113.25(18) . . . yes
C19 B1 C33 105.06(18) . . . yes
C26 B1 C33 112.22(19) . . . yes
C16 C15 H15 120.00 . . . no
C31 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 119.00 . . . no
C18 C17 H17 119.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 121.00 . . . no
C29 C22 H22 121.00 . . . no
C24 C23 H23 121.00 . . . no
C28 C23 H23 121.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 119.00 . . . no
C26 C25 H25 119.00 . . . no
C26 C27 H27 119.00 . . . no
C28 C27 H27 119.00 . . . no
C23 C28 H28 120.00 . . . no
C27 C28 H28 120.00 . . . no
C22 C29 H29 120.00 . . . no
C30 C29 H29 120.00 . . . no
C19 C30 H30 118.00 . . . no
C29 C30 H30 118.00 . . . no
C15 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C18 C32 H32 119.00 . . . no
C31 C32 H32 119.00 . . . no
C33 C34 H34 119.00 . . . no
C35 C34 H34 119.00 . . . no
C34 C35 H35 120.00 . . . no
C36 C35 H35 120.00 . . . no
C35 C36 H36 121.00 . . . no
C37 C36 H36 121.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C33 C38 H38 119.00 . . . no
C37 C38 H38 119.00 . . . no

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
C4 N1 C2 C1 -121.8(2) . . . . no
C4 N1 C2 C3 113.4(2) . . . . no
C5 N1 C2 C1 60.0(3) . . . . no
C5 N1 C2 C3 -64.9(3) . . . . no
C2 N1 C4 Ag1 7.3(3) . . . . no
C2 N1 C4 N2 -178.89(19) . . . . no
C5 N1 C4 Ag1 -174.32(15) . . . . no
C5 N1 C4 N2 -0.5(2) . . . . no
C2 N1 C5 C6 178.75(19) . . . . no
C4 N1 C5 C6 0.3(2) . . . . no
C6 N2 C4 Ag1 173.91(15) . . . . no
C6 N2 C4 N1 0.5(2) . . . . no
C7 N2 C4 Ag1 -11.4(3) . . . . no
C7 N2 C4 N1 175.17(18) . . . . no
C4 N2 C6 C5 -0.3(2) . . . . no
C7 N2 C6 C5 -174.89(19) . . . . no
C4 N2 C7 N3 -99.5(2) . . . . no
C4 N2 C7 C14 136.0(2) . . . . no
C6 N2 C7 N3 74.4(3) . . . . no
C6 N2 C7 C14 -50.1(3) . . . . no
C8 N3 C7 N2 107.4(2) . . . . no
C8 N3 C7 C14 -126.8(2) . . . . no
C9 N3 C7 N2 -72.8(3) . . . . no
C9 N3 C7 C14 53.0(3) . . . . no
C7 N3 C8 N4 179.12(19) . . . . no
C7 N3 C8 Ag1 1.0(3) . . . 3_666 no
C9 N3 C8 N4 -0.7(2) . . . . no
C9 N3 C8 Ag1 -178.83(17) . . . 3_666 no
C7 N3 C9 C10 -179.6(2) . . . . no
C8 N3 C9 C10 0.2(3) . . . . no
C10 N4 C8 N3 1.0(3) . . . . no
C10 N4 C8 Ag1 179.01(17) . . . 3_666 no
C11 N4 C8 N3 178.0(2) . . . . no
C11 N4 C8 Ag1 -4.0(4) . . . 3_666 no
C8 N4 C10 C9 -0.8(3) . . . . no
C11 N4 C10 C9 -178.1(2) . . . . no
C8 N4 C11 C12 29.7(4) . . . . no
C8 N4 C11 C13 -99.8(3) . . . . no
C10 N4 C11 C12 -153.5(2) . . . . no
C10 N4 C11 C13 77.0(3) . . . . no
N1 C5 C6 N2 0.0(2) . . . . no
N2 C7 C14 O1 -68.6(2) . . . . no
N3 C7 C14 O1 166.88(19) . . . . no
N3 C9 C10 N4 0.3(3) . . . . no
C31 C15 C16 C17 0.2(4) . . . . no
C16 C15 C31 C32 -1.3(4) . . . . no
C15 C16 C17 C18 0.9(4) . . . . no
C16 C17 C18 C32 -0.9(3) . . . . no
C16 C17 C18 B1 171.5(2) . . . . no
C17 C18 C32 C31 -0.2(3) . . . . no
B1 C18 C32 C31 -172.7(2) . . . . no
C17 C18 B1 C19 144.2(2) . . . . no
C17 C18 B1 C26 -93.9(2) . . . . no
C17 C18 B1 C33 26.4(3) . . . . no
C32 C18 B1 C19 -43.8(3) . . . . no
C32 C18 B1 C26 78.1(3) . . . . no
C32 C18 B1 C33 -161.6(2) . . . . no
C30 C19 C20 C21 -1.1(3) . . . . no
B1 C19 C20 C21 -175.0(2) . . . . no
C20 C19 C30 C29 1.6(3) . . . . no
B1 C19 C30 C29 175.8(2) . . . . no
C20 C19 B1 C18 -23.7(3) . . . . no
C20 C19 B1 C26 -139.2(2) . . . . no
C20 C19 B1 C33 98.0(2) . . . . no
C30 C19 B1 C18 162.74(19) . . . . no
C30 C19 B1 C26 47.2(3) . . . . no
C30 C19 B1 C33 -75.6(2) . . . . no
C19 C20 C21 C22 -0.1(4) . . . . no
C20 C21 C22 C29 0.9(4) . . . . no
C21 C22 C29 C30 -0.4(3) . . . . no
C28 C23 C24 C25 -1.0(4) . . . . no
C24 C23 C28 C27 1.7(4) . . . . no
C23 C24 C25 C26 -0.7(4) . . . . no
C24 C25 C26 C27 1.5(3) . . . . no
C24 C25 C26 B1 -170.7(2) . . . . no
C25 C26 C27 C28 -0.7(3) . . . . no
B1 C26 C27 C28 170.9(2) . . . . no
C25 C26 B1 C18 68.9(2) . . . . no
C25 C26 B1 C19 -169.72(19) . . . . no
C25 C26 B1 C33 -51.0(3) . . . . no
C27 C26 B1 C18 -102.4(2) . . . . no
C27 C26 B1 C19 19.0(3) . . . . no
C27 C26 B1 C33 137.8(2) . . . . no
C26 C27 C28 C23 -0.9(4) . . . . no
C22 C29 C30 C19 -0.9(4) . . . . no
C15 C31 C32 C18 1.3(4) . . . . no
C38 C33 C34 C35 -1.5(3) . . . . no
B1 C33 C34 C35 -177.4(2) . . . . no
C34 C33 C38 C37 1.3(3) . . . . no
B1 C33 C38 C37 177.4(2) . . . . no
C34 C33 B1 C18 -131.2(2) . . . . no
C34 C33 B1 C19 106.6(2) . . . . no
C34 C33 B1 C26 -16.9(3) . . . . no
C38 C33 B1 C18 53.1(3) . . . . no
C38 C33 B1 C19 -69.2(2) . . . . no
C38 C33 B1 C26 167.36(19) . . . . no
C33 C34 C35 C36 0.7(4) . . . . no
C34 C35 C36 C37 0.5(4) . . . . no
C35 C36 C37 C38 -0.7(4) . . . . no
C36 C37 C38 C33 -0.3(4) . . . . no


_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_H2_LiPr_BPh4
_database_code_depnum_ccdc_archive 'CCDC 1511532'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;

#===============================================================================

_vrf_PLAT934_H2_LiPr_BPh4        
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check            
RESPONSE: The refinement was based on the best data that could be obtained.
          Despite the deviation of these 2 reflections there are no serious
          problems with the structure.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H20 B), C14 H24 N4 O, 2(C3 H6 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C68 H76 B2 N4 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1018.95
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   11.9017(4)
_cell_length_b                   15.3089(5)
_cell_length_c                   17.2755(5)
_cell_angle_alpha                102.960(1)
_cell_angle_beta                 105.720(1)
_cell_angle_gamma                98.213(1)
_cell_volume                     2882.32(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.5463
_cell_measurement_theta_max      26.6297
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.412
_exptl_crystal_size_min          0.361
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1092
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           1 s per frame
dx                                  35 mm
4265 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            107091
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10538
# number of observed reflections (> n sig(I))
_reflns_number_gt                8559
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0256P)²+2.3847P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         10538
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.045

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C15 C Uani 0.66974(15) 0.10311(11) 0.37491(10) 1.000 0.0139(5) d . . .
C16 C Uani 0.75823(15) 0.05175(11) 0.37466(10) 1.000 0.0157(5) d . . .
C17 C Uani 0.73749(16) -0.03468(12) 0.31910(11) 1.000 0.0191(5) d . . .
C18 C Uani 0.62551(16) -0.07335(12) 0.26057(11) 1.000 0.0210(5) d . . .
C19 C Uani 0.53411(16) -0.02659(12) 0.26107(11) 1.000 0.0197(5) d . . .
C20 C Uani 0.55567(15) 0.05866(11) 0.31808(10) 1.000 0.0167(5) d . . .
C21 C Uani 0.67605(14) 0.27927(11) 0.37192(10) 1.000 0.0137(5) d . . .
C22 C Uani 0.61463(14) 0.25022(11) 0.28538(10) 1.000 0.0149(5) d . . .
C23 C Uani 0.59558(15) 0.31060(12) 0.23604(11) 1.000 0.0188(5) d . . .
C24 C Uani 0.63755(16) 0.40407(12) 0.27169(11) 1.000 0.0217(6) d . . .
C25 C Uani 0.69992(16) 0.43617(12) 0.35694(11) 1.000 0.0214(6) d . . .
C26 C Uani 0.71931(15) 0.37476(11) 0.40502(11) 1.000 0.0179(5) d . . .
C27 C Uani 0.60383(15) 0.21662(12) 0.49023(10) 1.000 0.0176(5) d . . .
C28 C Uani 0.56236(17) 0.14178(12) 0.51687(11) 1.000 0.0233(6) d . . .
C29 C Uani 0.49600(19) 0.14793(14) 0.57230(12) 1.000 0.0323(7) d . . .
C30 C Uani 0.4677(2) 0.23004(15) 0.60298(13) 1.000 0.0376(8) d . . .
C31 C Uani 0.5051(2) 0.30544(15) 0.57735(14) 1.000 0.0378(7) d . . .
C32 C Uani 0.57204(18) 0.29832(13) 0.52229(12) 1.000 0.0275(6) d . . .
C33 C Uani 0.83379(15) 0.23775(11) 0.49626(10) 1.000 0.0149(5) d . . .
C34 C Uani 0.92991(15) 0.27045(11) 0.47078(10) 1.000 0.0177(5) d . . .
C35 C Uani 1.04883(16) 0.28896(12) 0.52018(11) 1.000 0.0237(6) d . . .
C36 C Uani 1.07634(17) 0.27448(13) 0.59894(11) 1.000 0.0256(6) d . . .
C37 C Uani 0.98461(17) 0.24223(12) 0.62692(11) 1.000 0.0243(6) d . . .
C38 C Uani 0.86595(17) 0.22480(11) 0.57683(10) 1.000 0.0200(5) d . . .
B1 B Uani 0.69495(17) 0.20940(13) 0.43310(11) 1.000 0.0145(5) d . . .
O1 O Uani -0.21962(11) 0.09720(8) 0.07326(7) 1.000 0.0213(4) d . . .
C39 C Uani 0.28296(14) 0.21346(11) 0.02278(10) 1.000 0.0149(5) d . . .
C40 C Uani 0.26279(15) 0.18369(11) 0.09048(10) 1.000 0.0184(5) d . . .
C41 C Uani 0.31589(16) 0.11766(11) 0.12049(11) 1.000 0.0198(5) d . . .
C42 C Uani 0.39414(16) 0.07844(11) 0.08470(10) 1.000 0.0189(5) d . . .
C43 C Uani 0.41913(15) 0.10709(11) 0.01940(10) 1.000 0.0179(5) d . . .
C44 C Uani 0.36449(15) 0.17294(11) -0.01046(10) 1.000 0.0160(5) d . . .
C45 C Uani 0.22346(15) 0.37825(11) 0.06506(10) 1.000 0.0147(5) d . . .
C46 C Uani 0.14471(16) 0.43829(11) 0.05759(11) 1.000 0.0183(5) d . . .
C47 C Uani 0.15902(16) 0.51818(12) 0.11998(11) 1.000 0.0206(6) d . . .
C48 C Uani 0.25371(16) 0.54133(12) 0.19400(11) 1.000 0.0213(5) d . . .
C49 C Uani 0.33303(16) 0.48371(12) 0.20393(11) 1.000 0.0195(5) d . . .
C50 C Uani 0.31808(15) 0.40443(11) 0.14067(10) 1.000 0.0172(5) d . . .
C51 C Uani 0.27314(14) 0.32717(11) -0.07786(10) 1.000 0.0143(5) d . . .
C52 C Uani 0.25913(14) 0.26887(11) -0.15698(10) 1.000 0.0151(5) d . . .
C53 C Uani 0.30854(15) 0.29681(12) -0.21391(10) 1.000 0.0173(5) d . . .
C54 C Uani 0.37398(15) 0.38556(12) -0.19444(11) 1.000 0.0195(5) d . . .
C55 C Uani 0.38961(15) 0.44562(12) -0.11731(11) 1.000 0.0195(5) d . . .
C56 C Uani 0.33986(15) 0.41619(11) -0.06053(10) 1.000 0.0166(5) d . . .
C57 C Uani 0.07054(15) 0.24136(11) -0.06396(10) 1.000 0.0158(5) d . . .
C58 C Uani 0.00479(16) 0.16862(12) -0.04646(11) 1.000 0.0203(5) d . . .
C59 C Uani -0.11631(17) 0.13216(13) -0.08873(12) 1.000 0.0261(6) d . . .
C60 C Uani -0.17691(16) 0.16716(13) -0.15140(12) 1.000 0.0271(6) d . . .
C61 C Uani -0.11572(16) 0.23808(12) -0.17142(12) 1.000 0.0236(6) d . . .
C62 C Uani 0.00538(15) 0.27420(12) -0.12829(11) 1.000 0.0187(5) d . . .
N1 N Uani -0.01249(13) 0.37901(9) 0.24819(9) 1.000 0.0174(4) d . . .
N2 N Uani -0.09071(12) 0.23505(9) 0.22169(8) 1.000 0.0135(4) d . . .
B2 B Uani 0.21358(17) 0.28934(13) -0.01284(12) 1.000 0.0144(5) d . . .
N3 N Uani -0.08851(12) 0.08563(9) 0.23885(8) 1.000 0.0141(4) d . . .
N4 N Uani 0.04269(13) 0.02544(9) 0.30988(9) 1.000 0.0180(5) d . . .
C1 C Uani 0.02790(18) 0.50589(13) 0.37485(11) 1.000 0.0278(6) d . . .
O2 O Uani 0.17394(13) 0.30062(11) 0.37449(9) 1.000 0.0391(5) d . . .
C2 C Uani 0.01676(17) 0.48075(12) 0.28305(11) 1.000 0.0237(6) d . . .
C3 C Uani -0.07447(18) 0.52143(12) 0.23020(12) 1.000 0.0278(6) d . . .
C4 C Uani -0.09101(15) 0.31960(11) 0.26343(10) 1.000 0.0154(5) d . . .
C5 C Uani 0.03919(16) 0.33102(12) 0.19476(11) 1.000 0.0199(5) d . . .
C6 C Uani -0.00961(15) 0.24139(12) 0.17781(10) 1.000 0.0179(5) d . . .
C7 C Uani -0.16599(14) 0.15056(11) 0.22208(10) 1.000 0.0141(5) d . . .
C8 C Uani -0.00597(15) 0.09798(11) 0.31284(10) 1.000 0.0165(5) d . . .
C9 C Uani -0.09247(15) 0.00125(11) 0.18683(11) 1.000 0.0179(5) d . . .
C10 C Uani -0.01006(16) -0.03581(12) 0.23143(11) 1.000 0.0198(6) d . . .
C11 C Uani 0.13980(17) 0.01038(13) 0.37823(12) 1.000 0.0281(6) d . . .
C12 C Uani 0.25558(19) 0.02274(19) 0.35813(14) 1.000 0.0493(8) d . . .
C13 C Uani 0.1503(2) 0.07386(18) 0.46194(13) 1.000 0.0446(8) d . . .
C14 C Uani -0.26746(15) 0.11038(12) 0.14018(10) 1.000 0.0180(5) d . . .
O3 O Uani 0.35201(11) 0.82303(9) 0.03648(8) 1.000 0.0260(4) d . . .
C63 C Uani 0.3401(2) 0.42478(15) 0.41864(15) 1.000 0.0426(8) d . . .
C64 C Uani 0.27273(17) 0.32918(13) 0.37133(11) 1.000 0.0238(6) d . . .
C65 C Uani 0.3309(2) 0.27264(17) 0.31925(14) 1.000 0.0440(8) d . . .
C66 C Uani 0.39741(17) 0.70501(14) 0.09990(13) 1.000 0.0305(6) d . . .
C67 C Uani 0.33181(16) 0.74153(13) 0.03228(11) 1.000 0.0237(6) d . . .
C68 C Uani 0.2392(3) 0.67327(17) -0.04067(16) 1.000 0.0614(9) d . . .
H16 H Uiso 0.83570 0.07700 0.41410 1.000 0.0190 c RU . .
H17 H Uiso 0.80010 -0.06720 0.32130 1.000 0.0230 c RU . .
H18 H Uiso 0.61170 -0.13090 0.22080 1.000 0.0250 c RU . .
H19 H Uiso 0.45640 -0.05290 0.22230 1.000 0.0240 c RU . .
H20 H Uiso 0.49080 0.08820 0.31880 1.000 0.0200 c RU . .
H22 H Uiso 0.58470 0.18630 0.25940 1.000 0.0180 c RU . .
H23 H Uiso 0.55370 0.28750 0.17790 1.000 0.0230 c RU . .
H24 H Uiso 0.62410 0.44570 0.23860 1.000 0.0260 c RU . .
H25 H Uiso 0.72930 0.50020 0.38230 1.000 0.0260 c RU . .
H26 H Uiso 0.76370 0.39830 0.46270 1.000 0.0210 c RU . .
H28 H Uiso 0.58030 0.08430 0.49620 1.000 0.0280 c RU . .
H29 H Uiso 0.47030 0.09540 0.58890 1.000 0.0390 c RU . .
H30 H Uiso 0.42320 0.23490 0.64120 1.000 0.0450 c RU . .
H31 H Uiso 0.48500 0.36220 0.59740 1.000 0.0450 c RU . .
H32 H Uiso 0.59710 0.35110 0.50590 1.000 0.0330 c RU . .
H34 H Uiso 0.91300 0.28050 0.41690 1.000 0.0210 c RU . .
H35 H Uiso 1.11080 0.31140 0.50010 1.000 0.0280 c RU . .
H36 H Uiso 1.15720 0.28660 0.63320 1.000 0.0310 c RU . .
H37 H Uiso 1.00260 0.23190 0.68070 1.000 0.0290 c RU . .
H38 H Uiso 0.80450 0.20340 0.59780 1.000 0.0240 c RU . .
H40 H Uiso 0.21040 0.21010 0.11680 1.000 0.0220 c RU . .
H41 H Uiso 0.29840 0.09940 0.16570 1.000 0.0240 c RU . .
H42 H Uiso 0.43000 0.03280 0.10450 1.000 0.0230 c RU . .
H43 H Uiso 0.47380 0.08170 -0.00520 1.000 0.0210 c RU . .
H44 H Uiso 0.38330 0.19120 -0.05530 1.000 0.0190 c RU . .
H46 H Uiso 0.07890 0.42370 0.00780 1.000 0.0220 c RU . .
H47 H Uiso 0.10390 0.55700 0.11200 1.000 0.0250 c RU . .
H48 H Uiso 0.26380 0.59560 0.23690 1.000 0.0260 c RU . .
H49 H Uiso 0.39800 0.49840 0.25420 1.000 0.0230 c RU . .
H50 H Uiso 0.37420 0.36640 0.14900 1.000 0.0210 c RU . .
H52 H Uiso 0.21390 0.20780 -0.17210 1.000 0.0180 c RU . .
H53 H Uiso 0.29740 0.25490 -0.26640 1.000 0.0210 c RU . .
H54 H Uiso 0.40770 0.40500 -0.23330 1.000 0.0230 c RU . .
H55 H Uiso 0.43420 0.50680 -0.10310 1.000 0.0230 c RU . .
H56 H Uiso 0.35180 0.45840 -0.00800 1.000 0.0200 c RU . .
H58 H Uiso 0.04450 0.14330 -0.00410 1.000 0.0240 c RU . .
H59 H Uiso -0.15750 0.08320 -0.07470 1.000 0.0310 c RU . .
H60 H Uiso -0.25960 0.14260 -0.18020 1.000 0.0320 c RU . .
H61 H Uiso -0.15610 0.26220 -0.21450 1.000 0.0280 c RU . .
H62 H Uiso 0.04570 0.32310 -0.14290 1.000 0.0220 c RU . .
H1 H Uiso -0.25650 0.11980 0.03650 1.000 0.0320 c RU . .
H1A H Uiso -0.05100 0.48930 0.38140 1.000 0.0420 c RU . .
H1B H Uiso 0.05950 0.57210 0.39920 1.000 0.0420 c RU . .
H1C H Uiso 0.08240 0.47260 0.40360 1.000 0.0420 c RU . .
H2 H Uiso 0.09650 0.50450 0.27810 1.000 0.0280 c RU . .
H3A H Uiso -0.07560 0.50280 0.17180 1.000 0.0420 c RU . .
H3B H Uiso -0.05270 0.58860 0.25110 1.000 0.0420 c RU . .
H3C H Uiso -0.15390 0.49920 0.23360 1.000 0.0420 c RU . .
H4 H Uiso -0.13910 0.33480 0.29810 1.000 0.0180 c RU . .
H5 H Uiso 0.09830 0.35660 0.17380 1.000 0.0240 c RU . .
H6 H Uiso 0.00820 0.19180 0.14240 1.000 0.0210 c RU . .
H7 H Uiso -0.20110 0.16530 0.26860 1.000 0.0170 c RU . .
H8 H Uiso 0.01430 0.15030 0.35970 1.000 0.0200 c RU . .
H9 H Uiso -0.14320 -0.02530 0.13080 1.000 0.0210 c RU . .
H10 H Uiso 0.00840 -0.09360 0.21230 1.000 0.0240 c RU . .
H11 H Uiso 0.11820 -0.05440 0.38050 1.000 0.0340 c RU . .
H12A H Uiso 0.24370 -0.01660 0.30210 1.000 0.0740 c RU . .
H12B H Uiso 0.31680 0.00580 0.39930 1.000 0.0740 c RU . .
H12C H Uiso 0.28150 0.08710 0.35990 1.000 0.0740 c RU . .
H13A H Uiso 0.17760 0.13760 0.46250 1.000 0.0670 c RU . .
H13B H Uiso 0.20810 0.05860 0.50650 1.000 0.0670 c RU . .
H13C H Uiso 0.07210 0.06660 0.47100 1.000 0.0670 c RU . .
H14A H Uiso -0.31290 0.05100 0.14030 1.000 0.0220 c RU . .
H14B H Uiso -0.32280 0.15270 0.13370 1.000 0.0220 c RU . .
H63A H Uiso 0.32830 0.46480 0.38140 1.000 0.0640 c RU . .
H63B H Uiso 0.42550 0.42540 0.43990 1.000 0.0640 c RU . .
H63C H Uiso 0.31090 0.44700 0.46570 1.000 0.0640 c RU . .
H65A H Uiso 0.27420 0.21510 0.28510 1.000 0.0660 c RU . .
H65B H Uiso 0.40110 0.25900 0.35560 1.000 0.0660 c RU . .
H65C H Uiso 0.35580 0.30650 0.28270 1.000 0.0660 c RU . .
H66A H Uiso 0.34150 0.65810 0.10940 1.000 0.0460 c RU . .
H66B H Uiso 0.43400 0.75510 0.15150 1.000 0.0460 c RU . .
H66C H Uiso 0.45990 0.67770 0.08340 1.000 0.0460 c RU . .
H68A H Uiso 0.22300 0.69870 -0.08880 1.000 0.0920 c RU . .
H68B H Uiso 0.16550 0.65940 -0.02650 1.000 0.0920 c RU . .
H68C H Uiso 0.26820 0.61680 -0.05460 1.000 0.0920 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C15 C16 1.402(3) . . no
C15 C20 1.409(2) . . no
C15 B1 1.647(3) . . yes
C16 C17 1.393(2) . . no
C17 C18 1.387(3) . . no
C18 C19 1.386(3) . . no
C19 C20 1.389(2) . . no
C21 C22 1.409(2) . . no
C21 C26 1.407(2) . . no
C21 B1 1.661(3) . . yes
C22 C23 1.393(3) . . no
C23 C24 1.382(3) . . no
C24 C25 1.393(3) . . no
C25 C26 1.391(3) . . no
C27 C28 1.402(3) . . no
C27 C32 1.397(3) . . no
C27 B1 1.652(3) . . yes
C28 C29 1.393(3) . . no
C29 C30 1.376(3) . . no
C30 C31 1.384(3) . . no
C31 C32 1.393(3) . . no
C33 C34 1.400(3) . . no
C33 C38 1.407(2) . . no
C33 B1 1.648(3) . . yes
C34 C35 1.391(3) . . no
C35 C36 1.387(3) . . no
C36 C37 1.381(3) . . no
C37 C38 1.393(3) . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C34 H34 0.9500 . . no
C35 H35 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
O1 C14 1.409(2) . . yes
C39 C40 1.412(2) . . no
C39 C44 1.404(3) . . no
C39 B2 1.652(3) . . yes
C40 C41 1.389(3) . . no
C41 C42 1.384(3) . . no
C42 C43 1.386(2) . . no
C43 C44 1.394(2) . . no
C45 C50 1.405(2) . . no
C45 B2 1.651(3) . . yes
C45 C46 1.405(3) . . no
C46 C47 1.392(3) . . no
C47 C48 1.390(3) . . no
C48 C49 1.385(3) . . no
C49 C50 1.392(2) . . no
C51 C56 1.399(2) . . no
C51 B2 1.645(3) . . yes
C51 C52 1.407(2) . . no
C52 C53 1.388(2) . . no
C53 C54 1.384(3) . . no
C54 C55 1.387(3) . . no
C55 C56 1.397(3) . . no
C57 C58 1.405(3) . . no
C57 C62 1.409(2) . . no
C57 B2 1.660(3) . . yes
C58 C59 1.393(3) . . no
C59 C60 1.388(3) . . no
C60 C61 1.381(3) . . no
C61 C62 1.394(3) . . no
N1 C4 1.330(2) . . yes
N1 C5 1.379(2) . . yes
N1 C2 1.490(2) . . yes
O1 H1 0.8400 . . no
N2 C7 1.467(2) . . yes
N2 C6 1.385(2) . . yes
N2 C4 1.334(2) . . yes
N3 C7 1.473(2) . . yes
N3 C9 1.385(2) . . yes
N3 C8 1.339(2) . . yes
N4 C11 1.497(3) . . yes
N4 C10 1.382(2) . . yes
N4 C8 1.321(2) . . yes
C40 H40 0.9500 . . no
C41 H41 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C46 H46 0.9500 . . no
C47 H47 0.9500 . . no
C48 H48 0.9500 . . no
C49 H49 0.9500 . . no
C50 H50 0.9500 . . no
C52 H52 0.9500 . . no
C53 H53 0.9500 . . no
C54 H54 0.9500 . . no
C55 H55 0.9500 . . no
C56 H56 0.9500 . . no
C58 H58 0.9500 . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C61 H61 0.9500 . . no
C62 H62 0.9500 . . no
C1 C2 1.510(3) . . no
O2 C64 1.215(3) . . yes
C2 C3 1.520(3) . . no
C5 C6 1.344(3) . . no
C7 C14 1.520(2) . . no
C9 C10 1.350(3) . . no
C11 C12 1.507(3) . . no
C11 C13 1.513(3) . . no
C1 H1A 0.9800 . . no
C1 H1C 0.9800 . . no
C1 H1B 0.9800 . . no
C2 H2 1.0000 . . no
C3 H3A 0.9800 . . no
C3 H3C 0.9800 . . no
C3 H3B 0.9800 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 1.0000 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 1.0000 . . no
C12 H12A 0.9800 . . no
C12 H12C 0.9800 . . no
C12 H12B 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9900 . . no
C14 H14B 0.9900 . . no
O3 C67 1.218(2) . . yes
C63 C64 1.492(3) . . no
C64 C65 1.482(3) . . no
C63 H63B 0.9800 . . no
C63 H63C 0.9800 . . no
C63 H63A 0.9800 . . no
C65 H65B 0.9800 . . no
C65 H65C 0.9800 . . no
C65 H65A 0.9800 . . no
C66 C67 1.487(3) . . no
C67 C68 1.491(3) . . no
C66 H66A 0.9800 . . no
C66 H66B 0.9800 . . no
C66 H66C 0.9800 . . no
C68 H68A 0.9800 . . no
C68 H68B 0.9800 . . no
C68 H68C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 C15 C20 115.05(15) . . . no
C16 C15 B1 123.87(15) . . . yes
C20 C15 B1 121.02(16) . . . yes
C15 C16 C17 122.83(16) . . . no
C16 C17 C18 120.06(18) . . . no
C17 C18 C19 118.93(17) . . . no
C18 C19 C20 120.23(17) . . . no
C15 C20 C19 122.70(17) . . . no
C22 C21 C26 114.67(15) . . . no
C22 C21 B1 124.32(15) . . . yes
C26 C21 B1 120.99(14) . . . yes
C21 C22 C23 123.23(16) . . . no
C22 C23 C24 120.04(16) . . . no
C23 C24 C25 118.90(17) . . . no
C24 C25 C26 120.24(17) . . . no
C21 C26 C25 122.89(16) . . . no
C28 C27 C32 115.09(17) . . . no
C28 C27 B1 121.28(16) . . . yes
C32 C27 B1 123.34(17) . . . yes
C27 C28 C29 122.97(18) . . . no
C28 C29 C30 120.0(2) . . . no
C29 C30 C31 119.1(2) . . . no
C30 C31 C32 120.3(2) . . . no
C27 C32 C31 122.63(19) . . . no
C34 C33 C38 114.93(16) . . . no
C34 C33 B1 121.84(14) . . . yes
C38 C33 B1 123.06(16) . . . yes
C33 C34 C35 123.48(16) . . . no
C34 C35 C36 119.58(18) . . . no
C35 C36 C37 119.13(18) . . . no
C36 C37 C38 120.48(17) . . . no
C33 C38 C37 122.40(18) . . . no
C15 B1 C21 109.40(13) . . . yes
C15 B1 C27 109.86(15) . . . yes
C15 B1 C33 108.51(15) . . . yes
C21 B1 C27 110.77(15) . . . yes
C21 B1 C33 109.61(14) . . . yes
C27 B1 C33 108.65(13) . . . yes
C15 C16 H16 119.00 . . . no
C17 C16 H16 119.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 121.00 . . . no
C19 C18 H18 121.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C15 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C22 H22 118.00 . . . no
C23 C22 H22 118.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 121.00 . . . no
C25 C24 H24 121.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C21 C26 H26 119.00 . . . no
C25 C26 H26 119.00 . . . no
C27 C28 H28 119.00 . . . no
C29 C28 H28 118.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 120.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C27 C32 H32 119.00 . . . no
C31 C32 H32 119.00 . . . no
C33 C34 H34 118.00 . . . no
C35 C34 H34 118.00 . . . no
C34 C35 H35 120.00 . . . no
C36 C35 H35 120.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C33 C38 H38 119.00 . . . no
C37 C38 H38 119.00 . . . no
C40 C39 C44 114.47(15) . . . no
C40 C39 B2 121.27(15) . . . yes
C44 C39 B2 124.26(15) . . . yes
C39 C40 C41 123.18(17) . . . no
C40 C41 C42 120.24(16) . . . no
C41 C42 C43 118.73(16) . . . no
C42 C43 C44 120.38(17) . . . no
C39 C44 C43 122.97(16) . . . no
C46 C45 C50 115.07(15) . . . no
C46 C45 B2 122.38(15) . . . yes
C50 C45 B2 122.27(16) . . . yes
C45 C46 C47 122.82(17) . . . no
C46 C47 C48 120.22(18) . . . no
C47 C48 C49 118.72(17) . . . no
C48 C49 C50 120.39(17) . . . no
C45 C50 C49 122.78(17) . . . no
C52 C51 C56 115.23(15) . . . no
C52 C51 B2 120.34(15) . . . yes
C56 C51 B2 124.43(15) . . . yes
C51 C52 C53 122.78(16) . . . no
C52 C53 C54 120.25(16) . . . no
C53 C54 C55 118.99(17) . . . no
C54 C55 C56 120.01(17) . . . no
C51 C56 C55 122.73(15) . . . no
C58 C57 C62 115.11(16) . . . no
C58 C57 B2 124.23(15) . . . yes
C62 C57 B2 120.64(15) . . . yes
C57 C58 C59 122.66(17) . . . no
C58 C59 C60 120.14(19) . . . no
C59 C60 C61 119.30(18) . . . no
C60 C61 C62 119.93(18) . . . no
C57 C62 C61 122.86(17) . . . no
C2 N1 C4 126.26(15) . . . yes
C2 N1 C5 124.97(16) . . . yes
C4 N1 C5 108.78(15) . . . yes
C14 O1 H1 109.00 . . . no
C45 B2 C51 108.07(14) . . . yes
C51 B2 C57 108.00(14) . . . yes
C6 N2 C7 126.57(14) . . . yes
C39 B2 C57 110.03(14) . . . yes
C39 B2 C45 110.50(14) . . . yes
C39 B2 C51 110.89(15) . . . yes
C45 B2 C57 109.29(15) . . . yes
C4 N2 C7 124.88(15) . . . yes
C4 N2 C6 108.55(15) . . . yes
C7 N3 C9 128.00(14) . . . yes
C7 N3 C8 123.18(14) . . . yes
C8 N3 C9 108.65(14) . . . yes
C8 N4 C11 126.97(15) . . . yes
C8 N4 C10 108.54(15) . . . yes
C10 N4 C11 124.49(15) . . . yes
C39 C40 H40 118.00 . . . no
C41 C40 H40 118.00 . . . no
C40 C41 H41 120.00 . . . no
C42 C41 H41 120.00 . . . no
C43 C42 H42 121.00 . . . no
C41 C42 H42 121.00 . . . no
C42 C43 H43 120.00 . . . no
C44 C43 H43 120.00 . . . no
C39 C44 H44 119.00 . . . no
C43 C44 H44 119.00 . . . no
C47 C46 H46 119.00 . . . no
C45 C46 H46 119.00 . . . no
C46 C47 H47 120.00 . . . no
C48 C47 H47 120.00 . . . no
C49 C48 H48 121.00 . . . no
C47 C48 H48 121.00 . . . no
C50 C49 H49 120.00 . . . no
C48 C49 H49 120.00 . . . no
C49 C50 H50 119.00 . . . no
C45 C50 H50 119.00 . . . no
C51 C52 H52 119.00 . . . no
C53 C52 H52 119.00 . . . no
C52 C53 H53 120.00 . . . no
C54 C53 H53 120.00 . . . no
C53 C54 H54 121.00 . . . no
C55 C54 H54 121.00 . . . no
C54 C55 H55 120.00 . . . no
C56 C55 H55 120.00 . . . no
C55 C56 H56 119.00 . . . no
C51 C56 H56 119.00 . . . no
C59 C58 H58 119.00 . . . no
C57 C58 H58 119.00 . . . no
C60 C59 H59 120.00 . . . no
C58 C59 H59 120.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C60 H60 120.00 . . . no
C62 C61 H61 120.00 . . . no
C60 C61 H61 120.00 . . . no
C61 C62 H62 119.00 . . . no
C57 C62 H62 119.00 . . . no
N1 C2 C1 110.15(15) . . . yes
C1 C2 C3 114.39(17) . . . no
N1 C2 C3 109.36(15) . . . yes
N1 C4 N2 108.35(15) . . . yes
N1 C5 C6 107.33(16) . . . yes
N2 C6 C5 107.00(16) . . . yes
N2 C7 C14 111.45(14) . . . yes
N3 C7 C14 111.76(14) . . . yes
N2 C7 N3 107.76(14) . . . yes
N3 C8 N4 108.71(14) . . . yes
N3 C9 C10 106.43(15) . . . yes
N4 C10 C9 107.68(16) . . . yes
N4 C11 C12 109.50(16) . . . yes
C12 C11 C13 112.02(18) . . . no
N4 C11 C13 110.58(17) . . . yes
O1 C14 C7 109.18(14) . . . yes
C2 C1 H1A 109.00 . . . no
C2 C1 H1B 110.00 . . . no
C2 C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
N1 C2 H2 108.00 . . . no
C1 C2 H2 108.00 . . . no
C3 C2 H2 108.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C2 C3 H3C 110.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3B C3 H3C 109.00 . . . no
N1 C4 H4 126.00 . . . no
N2 C4 H4 126.00 . . . no
N1 C5 H5 126.00 . . . no
C6 C5 H5 126.00 . . . no
N2 C6 H6 127.00 . . . no
C5 C6 H6 126.00 . . . no
N2 C7 H7 109.00 . . . no
N3 C7 H7 109.00 . . . no
C14 C7 H7 109.00 . . . no
N3 C8 H8 126.00 . . . no
N4 C8 H8 126.00 . . . no
N3 C9 H9 127.00 . . . no
C10 C9 H9 127.00 . . . no
N4 C10 H10 126.00 . . . no
C9 C10 H10 126.00 . . . no
N4 C11 H11 108.00 . . . no
C12 C11 H11 108.00 . . . no
C13 C11 H11 108.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C11 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 110.00 . . . no
C11 C13 H13A 109.00 . . . no
C11 C13 H13B 109.00 . . . no
C11 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 110.00 . . . no
O1 C14 H14A 110.00 . . . no
O1 C14 H14B 110.00 . . . no
C7 C14 H14A 110.00 . . . no
C7 C14 H14B 110.00 . . . no
H14A C14 H14B 108.00 . . . no
O2 C64 C63 120.93(19) . . . yes
O2 C64 C65 122.27(19) . . . yes
C63 C64 C65 116.78(19) . . . no
C64 C63 H63A 109.00 . . . no
C64 C63 H63B 109.00 . . . no
C64 C63 H63C 110.00 . . . no
H63A C63 H63B 109.00 . . . no
H63A C63 H63C 110.00 . . . no
H63B C63 H63C 109.00 . . . no
C64 C65 H65A 109.00 . . . no
C64 C65 H65B 109.00 . . . no
C64 C65 H65C 109.00 . . . no
H65A C65 H65B 109.00 . . . no
H65A C65 H65C 110.00 . . . no
H65B C65 H65C 109.00 . . . no
O3 C67 C66 121.80(17) . . . yes
O3 C67 C68 121.71(18) . . . yes
C66 C67 C68 116.50(19) . . . no
C67 C66 H66A 109.00 . . . no
C67 C66 H66B 110.00 . . . no
C67 C66 H66C 110.00 . . . no
H66A C66 H66B 109.00 . . . no
H66A C66 H66C 109.00 . . . no
H66B C66 H66C 109.00 . . . no
C67 C68 H68A 109.00 . . . no
C67 C68 H68B 109.00 . . . no
C67 C68 H68C 109.00 . . . no
H68A C68 H68B 109.00 . . . no
H68A C68 H68C 110.00 . . . no
H68B C68 H68C 109.00 . . . no

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
C20 C15 C16 C17 3.7(3) . . . . no
B1 C15 C16 C17 -173.55(16) . . . . no
C16 C15 C20 C19 -5.1(2) . . . . no
B1 C15 C20 C19 172.22(16) . . . . no
C16 C15 B1 C21 113.00(18) . . . . no
C16 C15 B1 C27 -125.20(17) . . . . no
C16 C15 B1 C33 -6.5(2) . . . . no
C20 C15 B1 C21 -64.1(2) . . . . no
C20 C15 B1 C27 57.7(2) . . . . no
C20 C15 B1 C33 176.39(15) . . . . no
C15 C16 C17 C18 0.2(3) . . . . no
C16 C17 C18 C19 -3.0(3) . . . . no
C17 C18 C19 C20 1.6(3) . . . . no
C18 C19 C20 C15 2.6(3) . . . . no
C26 C21 C22 C23 -1.2(3) . . . . no
B1 C21 C22 C23 177.19(17) . . . . no
C22 C21 C26 C25 2.0(3) . . . . no
B1 C21 C26 C25 -176.46(17) . . . . no
C22 C21 B1 C15 17.3(2) . . . . no
C22 C21 B1 C27 -103.93(19) . . . . no
C22 C21 B1 C33 136.19(17) . . . . no
C26 C21 B1 C15 -164.41(16) . . . . no
C26 C21 B1 C27 74.3(2) . . . . no
C26 C21 B1 C33 -45.5(2) . . . . no
C21 C22 C23 C24 -0.1(3) . . . . no
C22 C23 C24 C25 0.8(3) . . . . no
C23 C24 C25 C26 0.0(3) . . . . no
C24 C25 C26 C21 -1.5(3) . . . . no
C32 C27 C28 C29 -1.0(3) . . . . no
B1 C27 C28 C29 172.95(17) . . . . no
C28 C27 C32 C31 0.6(3) . . . . no
B1 C27 C32 C31 -173.23(18) . . . . no
C28 C27 B1 C15 30.1(2) . . . . no
C28 C27 B1 C21 151.07(16) . . . . no
C28 C27 B1 C33 -88.48(19) . . . . no
C32 C27 B1 C15 -156.43(17) . . . . no
C32 C27 B1 C21 -35.5(2) . . . . no
C32 C27 B1 C33 85.0(2) . . . . no
C27 C28 C29 C30 0.5(3) . . . . no
C28 C29 C30 C31 0.6(3) . . . . no
C29 C30 C31 C32 -1.0(3) . . . . no
C30 C31 C32 C27 0.4(3) . . . . no
C38 C33 C34 C35 0.2(3) . . . . no
B1 C33 C34 C35 -175.35(17) . . . . no
C34 C33 C38 C37 -0.7(3) . . . . no
B1 C33 C38 C37 174.73(17) . . . . no
C34 C33 B1 C15 84.2(2) . . . . no
C34 C33 B1 C21 -35.2(2) . . . . no
C34 C33 B1 C27 -156.34(16) . . . . no
C38 C33 B1 C15 -90.90(19) . . . . no
C38 C33 B1 C21 149.68(16) . . . . no
C38 C33 B1 C27 28.5(2) . . . . no
C33 C34 C35 C36 0.3(3) . . . . no
C34 C35 C36 C37 -0.3(3) . . . . no
C35 C36 C37 C38 -0.3(3) . . . . no
C36 C37 C38 C33 0.8(3) . . . . no
C44 C39 C40 C41 -1.9(3) . . . . no
B2 C39 C40 C41 177.63(16) . . . . no
C40 C39 C44 C43 1.5(2) . . . . no
B2 C39 C44 C43 -178.11(16) . . . . no
C40 C39 B2 C45 48.6(2) . . . . no
C40 C39 B2 C51 168.39(15) . . . . no
C40 C39 B2 C57 -72.2(2) . . . . no
C44 C39 B2 C45 -131.89(17) . . . . no
C44 C39 B2 C51 -12.1(2) . . . . no
C44 C39 B2 C57 107.34(19) . . . . no
C39 C40 C41 C42 0.9(3) . . . . no
C40 C41 C42 C43 0.7(3) . . . . no
C41 C42 C43 C44 -1.2(3) . . . . no
C42 C43 C44 C39 0.1(3) . . . . no
C50 C45 C46 C47 0.3(3) . . . . no
B2 C45 C46 C47 -173.73(17) . . . . no
C46 C45 C50 C49 0.2(3) . . . . no
B2 C45 C50 C49 174.28(17) . . . . no
C46 C45 B2 C39 -159.99(16) . . . . no
C46 C45 B2 C51 78.5(2) . . . . no
C46 C45 B2 C57 -38.8(2) . . . . no
C50 C45 B2 C39 26.4(2) . . . . no
C50 C45 B2 C51 -95.09(19) . . . . no
C50 C45 B2 C57 147.62(16) . . . . no
C45 C46 C47 C48 -0.6(3) . . . . no
C46 C47 C48 C49 0.3(3) . . . . no
C47 C48 C49 C50 0.3(3) . . . . no
C48 C49 C50 C45 -0.5(3) . . . . no
C56 C51 C52 C53 0.6(3) . . . . no
B2 C51 C52 C53 -179.25(17) . . . . no
C52 C51 C56 C55 -0.2(3) . . . . no
B2 C51 C56 C55 179.65(17) . . . . no
C52 C51 B2 C39 69.6(2) . . . . no
C52 C51 B2 C45 -169.20(15) . . . . no
C52 C51 B2 C57 -51.1(2) . . . . no
C56 C51 B2 C39 -110.23(19) . . . . no
C56 C51 B2 C45 11.0(2) . . . . no
C56 C51 B2 C57 129.14(18) . . . . no
C51 C52 C53 C54 -0.6(3) . . . . no
C52 C53 C54 C55 0.3(3) . . . . no
C53 C54 C55 C56 0.1(3) . . . . no
C54 C55 C56 C51 -0.2(3) . . . . no
C62 C57 C58 C59 -0.8(3) . . . . no
B2 C57 C58 C59 177.68(17) . . . . no
C58 C57 C62 C61 0.4(3) . . . . no
B2 C57 C62 C61 -178.07(17) . . . . no
C58 C57 B2 C39 29.0(2) . . . . no
C58 C57 B2 C45 -92.5(2) . . . . no
C58 C57 B2 C51 150.14(17) . . . . no
C62 C57 B2 C39 -152.66(16) . . . . no
C62 C57 B2 C45 85.84(19) . . . . no
C62 C57 B2 C51 -31.5(2) . . . . no
C57 C58 C59 C60 0.5(3) . . . . no
C58 C59 C60 C61 0.2(3) . . . . no
C59 C60 C61 C62 -0.6(3) . . . . no
C60 C61 C62 C57 0.2(3) . . . . no
C4 N1 C2 C1 42.9(2) . . . . no
C4 N1 C2 C3 -83.7(2) . . . . no
C5 N1 C2 C1 -136.61(18) . . . . no
C5 N1 C2 C3 96.9(2) . . . . no
C2 N1 C4 N2 -179.24(15) . . . . no
C5 N1 C4 N2 0.3(2) . . . . no
C2 N1 C5 C6 179.62(16) . . . . no
C4 N1 C5 C6 0.1(2) . . . . no
C6 N2 C4 N1 -0.54(19) . . . . no
C7 N2 C4 N1 -179.63(14) . . . . no
C4 N2 C6 C5 0.59(19) . . . . no
C7 N2 C6 C5 179.66(15) . . . . no
C4 N2 C7 N3 -131.29(16) . . . . no
C4 N2 C7 C14 105.75(18) . . . . no
C6 N2 C7 N3 49.8(2) . . . . no
C6 N2 C7 C14 -73.2(2) . . . . no
C8 N3 C7 N2 69.07(19) . . . . no
C8 N3 C7 C14 -168.15(16) . . . . no
C9 N3 C7 N2 -116.27(18) . . . . no
C9 N3 C7 C14 6.5(2) . . . . no
C7 N3 C8 N4 175.77(15) . . . . no
C9 N3 C8 N4 0.2(2) . . . . no
C7 N3 C9 C10 -175.63(16) . . . . no
C8 N3 C9 C10 -0.4(2) . . . . no
C10 N4 C8 N3 0.0(2) . . . . no
C11 N4 C8 N3 179.22(16) . . . . no
C8 N4 C10 C9 -0.2(2) . . . . no
C11 N4 C10 C9 -179.47(17) . . . . no
C8 N4 C11 C12 -105.4(2) . . . . no
C8 N4 C11 C13 18.5(3) . . . . no
C10 N4 C11 C12 73.7(2) . . . . no
C10 N4 C11 C13 -162.41(19) . . . . no
N1 C5 C6 N2 -0.4(2) . . . . no
N2 C7 C14 O1 54.99(19) . . . . no
N3 C7 C14 O1 -65.66(18) . . . . no
N3 C9 C10 N4 0.4(2) . . . . no


_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_Ag2_LiPr_2_PF6_2
_database_code_depnum_ccdc_archive 'CCDC 1511530'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 Ag2 N8 O2, 2(F6 P), 2(C4 H10 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C36 H64 Ag2 F12 N8 O4 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1178.63
_chemical_compound_source        'see text'

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'
Ag Ag -0.8971 1.1015 ' 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'
O O 0.0106 0.0060 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   8.2134(11)
_cell_length_b                   23.932(3)
_cell_length_c                   12.3064(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.035(7)
_cell_angle_gamma                90
_cell_volume                     2419.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9061
_cell_measurement_theta_min      2.4798
_cell_measurement_theta_max      28.1385
_cell_special_details            
;
;

_exptl_crystal_description       shard
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.137
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.967
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_T_max  0.7457

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           10 s per frame
dx                                  50 mm
4821 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            82069
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5754
# number of observed reflections (> n sig(I))
_reflns_number_gt                4961
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0199P)²+2.0000P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5754
_refine_ls_number_parameters     344
_refine_ls_number_restraints     181
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0531
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.069

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag Uani 0.61429(2) 0.44617(2) 0.94541(2) 1.000 0.0170(1) d . . .
P1 P Uani 0.60226(7) 0.87004(2) 0.87347(4) 1.000 0.0193(1) d . . .
O1 O Uani 0.19408(18) 0.55437(7) 0.70315(14) 1.000 0.0349(5) d . . .
N1 N Uani 0.8457(2) 0.47551(7) 0.75316(12) 1.000 0.0185(5) d . . .
F1 F Uani 0.73407(16) 0.82172(5) 0.85371(10) 1.000 0.0324(4) d . . .
N2 N Uani 0.62701(19) 0.52344(6) 0.74363(12) 1.000 0.0160(4) d . . .
F2 F Uani 0.47038(16) 0.91750(5) 0.89497(10) 1.000 0.0313(4) d . . .
F3 F Uani 0.46280(15) 0.82849(5) 0.83166(10) 1.000 0.0301(4) d . . .
N3 N Uani 0.4794(2) 0.59964(6) 0.82210(12) 1.000 0.0171(5) d . . .
N4 N Uani 0.4997(2) 0.66149(6) 0.94715(12) 1.000 0.0189(5) d . . .
F4 F Uani 0.62924(17) 0.89259(5) 0.75255(9) 1.000 0.0324(4) d . . .
F5 F Uani 0.74335(15) 0.91105(5) 0.91624(9) 1.000 0.0269(4) d . . .
F6 F Uani 0.57702(16) 0.84790(5) 0.99633(9) 1.000 0.0290(4) d . . .
C1 C Uani 1.0638(3) 0.45566(9) 0.88627(17) 1.000 0.0275(6) d . . .
C2 C Uani 0.9752(2) 0.43541(8) 0.78565(16) 1.000 0.0220(6) d . . .
C3 C Uani 0.9067(3) 0.37698(9) 0.80002(19) 1.000 0.0314(7) d . . .
C4 C Uani 0.7062(2) 0.48552(7) 0.80678(14) 1.000 0.0163(5) d . . .
C5 C Uani 0.8540(3) 0.50676(8) 0.65835(15) 1.000 0.0217(6) d . . .
C6 C Uani 0.7170(2) 0.53668(8) 0.65198(15) 1.000 0.0209(6) d . . .
C7 C Uani 0.4663(2) 0.54507(7) 0.76910(15) 1.000 0.0173(5) d . . .
C8 C Uani 0.4660(2) 0.60687(8) 0.93113(15) 1.000 0.0176(5) d . . .
C9 C Uani 0.5210(3) 0.64929(8) 0.77110(16) 1.000 0.0229(6) d . . .
C10 C Uani 0.5332(3) 0.68816(8) 0.84966(16) 1.000 0.0247(6) d . . .
C11 C Uani 0.5009(3) 0.68893(8) 1.05515(15) 1.000 0.0239(6) d . . .
C12 C Uani 0.6677(3) 0.71357(9) 1.07767(18) 1.000 0.0307(7) d . . .
C13 C Uani 0.3655(3) 0.73191(9) 1.06205(18) 1.000 0.0318(7) d . . .
C14 C Uani 0.3559(3) 0.54633(8) 0.66933(17) 1.000 0.0236(6) d . . .
O2 O Uani 0.0686(5) 0.6606(2) 0.6828(3) 0.611(8) 0.0348(9) d DUP A 1
O2A O Uani 0.1137(9) 0.6652(4) 0.6962(5) 0.389(8) 0.0403(12) d DUP A 2
C15 C Uani 0.0055(8) 0.6750(3) 0.5795(4) 0.611(8) 0.0333(11) d DUP A 1
C16 C Uani 0.0976(12) 0.6439(4) 0.4930(5) 0.611(8) 0.0373(18) d DUP A 1
C17 C Uani -0.0109(7) 0.6887(2) 0.7707(4) 0.611(8) 0.0484(11) d DUP A 1
C18 C Uani 0.0478(11) 0.6683(4) 0.8765(4) 0.611(8) 0.088(3) d DUP A 1
C15A C Uani 0.0087(13) 0.6802(5) 0.6100(7) 0.389(8) 0.0370(12) d DUP A 2
C16A C Uani 0.0690(18) 0.6541(6) 0.5065(7) 0.389(8) 0.035(3) d DUP A 2
C17A C Uani 0.0642(13) 0.6889(3) 0.7989(6) 0.389(8) 0.0567(17) d DUP A 2
C18A C Uani -0.0086(15) 0.6446(4) 0.8672(8) 0.389(8) 0.067(3) d DUP A 2
H1 H Uiso 0.1734(8) 0.5863(12) 0.70200(14) 1.000 0.0520 c RU . .
H1A H Uiso 1.15720 0.43130 0.90070 1.000 0.0410 c RU . .
H1B H Uiso 0.98950 0.45480 0.94850 1.000 0.0410 c RU . .
H1C H Uiso 1.10200 0.49400 0.87460 1.000 0.0410 c RU . .
H2 H Uiso 1.05630 0.43390 0.72520 1.000 0.0260 c RU . .
H3A H Uiso 0.83340 0.36830 0.73940 1.000 0.0470 c RU . .
H3B H Uiso 0.84620 0.37500 0.86850 1.000 0.0470 c RU . .
H3C H Uiso 0.99620 0.34990 0.80140 1.000 0.0470 c RU . .
H5 H Uiso 0.94090 0.50690 0.60740 1.000 0.0260 c RU . .
H6 H Uiso 0.68720 0.56200 0.59590 1.000 0.0250 c RU . .
H7 H Uiso 0.41580 0.51890 0.82260 1.000 0.0210 c RU . .
H9 H Uiso 0.53760 0.65480 0.69550 1.000 0.0280 c RU . .
H10 H Uiso 0.55970 0.72650 0.84020 1.000 0.0300 c RU . .
H11 H Uiso 0.47940 0.65960 1.11120 1.000 0.0290 c RU . .
H12A H Uiso 0.75050 0.68430 1.07100 1.000 0.0460 c RU . .
H12B H Uiso 0.67010 0.72900 1.15140 1.000 0.0460 c RU . .
H12C H Uiso 0.69020 0.74340 1.02510 1.000 0.0460 c RU . .
H13A H Uiso 0.38470 0.76150 1.00850 1.000 0.0480 c RU . .
H13B H Uiso 0.36350 0.74820 1.13510 1.000 0.0480 c RU . .
H13C H Uiso 0.26080 0.71380 1.04700 1.000 0.0480 c RU . .
H14A H Uiso 0.38930 0.57710 0.62040 1.000 0.0280 c RU . .
H14B H Uiso 0.36530 0.51070 0.62900 1.000 0.0280 c RU . .
H15A H Uiso 0.01630 0.71580 0.56770 0.611(8) 0.0400 c RUP A 1
H15B H Uiso -0.11150 0.66520 0.57580 0.611(8) 0.0400 c RUP A 1
H16A H Uiso 0.05100 0.65250 0.42160 0.611(8) 0.0560 c RUP A 1
H16B H Uiso 0.08960 0.60360 0.50640 0.611(8) 0.0560 c RUP A 1
H16C H Uiso 0.21230 0.65520 0.49450 0.611(8) 0.0560 c RUP A 1
H17A H Uiso -0.12980 0.68260 0.76540 0.611(8) 0.0580 c RUP A 1
H17B H Uiso 0.00970 0.72940 0.76510 0.611(8) 0.0580 c RUP A 1
H18A H Uiso 0.16710 0.66790 0.87670 0.611(8) 0.1320 c RUP A 1
H18B H Uiso 0.00680 0.63040 0.88890 0.611(8) 0.1320 c RUP A 1
H18C H Uiso 0.00850 0.69310 0.93420 0.611(8) 0.1320 c RUP A 1
H15C H Uiso 0.00610 0.72140 0.60220 0.389(8) 0.0440 c RUP A 2
H15D H Uiso -0.10320 0.66710 0.62560 0.389(8) 0.0440 c RUP A 2
H16D H Uiso 0.00860 0.66950 0.44470 0.389(8) 0.0530 c RUP A 2
H16E H Uiso 0.05240 0.61350 0.50960 0.389(8) 0.0530 c RUP A 2
H16F H Uiso 0.18520 0.66210 0.49770 0.389(8) 0.0530 c RUP A 2
H17C H Uiso -0.01640 0.71900 0.78640 0.389(8) 0.0680 c RUP A 2
H17D H Uiso 0.15970 0.70530 0.83630 0.389(8) 0.0680 c RUP A 2
H18D H Uiso -0.10510 0.62940 0.83080 0.389(8) 0.1000 c RUP A 2
H18E H Uiso -0.04010 0.66030 0.93770 0.389(8) 0.1000 c RUP A 2
H18F H Uiso 0.07120 0.61470 0.87840 0.389(8) 0.1000 c RUP A 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C4 2.0902(18) . . yes
Ag1 C8 2.0871(19) . 3_667 yes
P1 F5 1.6070(13) . . yes
P1 F6 1.6156(12) . . yes
P1 F2 1.5918(14) . . yes
P1 F3 1.6015(13) . . yes
P1 F1 1.6027(14) . . yes
P1 F4 1.5985(12) . . yes
O1 C14 1.406(3) . . yes
N1 C5 1.388(2) . . yes
N1 C4 1.344(2) . . yes
N1 C2 1.487(2) . . yes
O1 H1 0.78(3) . . no
N2 C7 1.452(2) . . yes
N2 C4 1.360(2) . . yes
N2 C6 1.386(2) . . yes
N3 C9 1.387(2) . . yes
N3 C8 1.357(2) . . yes
N3 C7 1.464(2) . . yes
N4 C8 1.351(2) . . yes
N4 C11 1.483(2) . . yes
N4 C10 1.387(2) . . yes
C1 C2 1.516(3) . . no
C2 C3 1.518(3) . . no
C5 C6 1.336(3) . . no
C7 C14 1.526(3) . . no
C9 C10 1.345(3) . . no
C11 C13 1.517(3) . . no
C11 C12 1.517(3) . . no
C1 H1B 0.9800 . . no
C1 H1A 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2 1.0000 . . no
C3 H3B 0.9800 . . no
C3 H3A 0.9800 . . no
C3 H3C 0.9800 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 1.0000 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 1.0000 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14B 0.9900 . . no
C14 H14A 0.9900 . . no
O2 C15 1.415(7) . . yes
O2 C17 1.432(6) . . yes
O2A C17A 1.444(10) . . yes
O2A C15A 1.413(12) . . yes
C15 C16 1.503(10) . . no
C17 C18 1.472(8) . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C16 H16A 0.9800 . . no
C16 H16C 0.9800 . . no
C16 H16B 0.9800 . . no
C17 H17B 0.9900 . . no
C17 H17A 0.9900 . . no
C18 H18C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C15A C16A 1.503(14) . . no
C17A C18A 1.479(13) . . no
C15A H15C 0.9900 . . no
C15A H15D 0.9900 . . no
C16A H16D 0.9800 . . no
C16A H16E 0.9800 . . no
C16A H16F 0.9800 . . no
C17A H17C 0.9900 . . no
C17A H17D 0.9900 . . no
C18A H18D 0.9800 . . no
C18A H18E 0.9800 . . no
C18A H18F 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ag1 C8 169.31(7) . . 3_667 yes
F5 P1 F6 89.24(7) . . . yes
F1 P1 F2 179.01(7) . . . yes
F1 P1 F3 89.22(7) . . . yes
F1 P1 F4 90.48(7) . . . yes
F1 P1 F5 90.19(7) . . . yes
F1 P1 F6 89.57(7) . . . yes
F2 P1 F3 90.56(7) . . . yes
F2 P1 F4 90.49(7) . . . yes
F2 P1 F5 90.02(7) . . . yes
F2 P1 F6 89.47(7) . . . yes
F3 P1 F4 90.58(7) . . . yes
F3 P1 F5 179.24(7) . . . yes
F3 P1 F6 90.28(7) . . . yes
F4 P1 F5 89.91(7) . . . yes
F4 P1 F6 179.14(7) . . . yes
C2 N1 C4 126.36(15) . . . yes
C2 N1 C5 122.57(16) . . . yes
C4 N1 C5 111.04(17) . . . yes
C14 O1 H1 109.5(6) . . . no
C4 N2 C7 123.29(15) . . . yes
C6 N2 C7 125.42(15) . . . yes
C4 N2 C6 111.26(15) . . . yes
C7 N3 C8 123.25(15) . . . yes
C8 N3 C9 111.00(15) . . . yes
C7 N3 C9 125.52(15) . . . yes
C8 N4 C10 111.10(15) . . . yes
C10 N4 C11 124.79(15) . . . yes
C8 N4 C11 124.11(15) . . . yes
N1 C2 C1 110.88(16) . . . yes
N1 C2 C3 111.15(15) . . . yes
C1 C2 C3 112.17(17) . . . no
Ag1 C4 N1 128.96(13) . . . yes
N1 C4 N2 104.24(15) . . . yes
Ag1 C4 N2 126.45(12) . . . yes
N1 C5 C6 107.24(18) . . . yes
N2 C6 C5 106.22(16) . . . yes
N2 C7 C14 111.90(16) . . . yes
N2 C7 N3 110.34(14) . . . yes
N3 C7 C14 112.60(14) . . . yes
Ag1 C8 N3 131.91(14) 3_667 . . yes
N3 C8 N4 104.53(15) . . . yes
Ag1 C8 N4 123.18(13) 3_667 . . yes
N3 C9 C10 106.59(17) . . . yes
N4 C10 C9 106.78(17) . . . yes
C12 C11 C13 112.84(17) . . . no
N4 C11 C12 109.97(18) . . . yes
N4 C11 C13 110.24(17) . . . yes
O1 C14 C7 109.01(17) . . . yes
C2 C1 H1A 109.00 . . . no
C2 C1 H1B 109.00 . . . no
C2 C1 H1C 109.00 . . . no
H1A C1 H1B 110.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
N1 C2 H2 107.00 . . . no
C1 C2 H2 107.00 . . . no
C3 C2 H2 107.00 . . . no
C2 C3 H3A 110.00 . . . no
C2 C3 H3B 109.00 . . . no
C2 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3B C3 H3C 110.00 . . . no
N1 C5 H5 126.00 . . . no
C6 C5 H5 126.00 . . . no
N2 C6 H6 127.00 . . . no
C5 C6 H6 127.00 . . . no
C14 C7 H7 107.00 . . . no
N2 C7 H7 107.00 . . . no
N3 C7 H7 107.00 . . . no
N3 C9 H9 127.00 . . . no
C10 C9 H9 127.00 . . . no
N4 C10 H10 127.00 . . . no
C9 C10 H10 127.00 . . . no
C13 C11 H11 108.00 . . . no
N4 C11 H11 108.00 . . . no
C12 C11 H11 108.00 . . . no
C11 C12 H12B 109.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 110.00 . . . no
H12B C12 H12C 109.00 . . . no
C11 C13 H13A 110.00 . . . no
C11 C13 H13B 109.00 . . . no
C11 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 110.00 . . . no
O1 C14 H14A 110.00 . . . no
O1 C14 H14B 110.00 . . . no
C7 C14 H14A 110.00 . . . no
C7 C14 H14B 110.00 . . . no
H14A C14 H14B 108.00 . . . no
C15 O2 C17 113.4(4) . . . yes
C15A O2A C17A 112.7(8) . . . yes
O2 C15 C16 109.4(6) . . . yes
O2 C17 C18 111.3(5) . . . yes
O2 C15 H15B 110.00 . . . no
C16 C15 H15A 110.00 . . . no
C16 C15 H15B 110.00 . . . no
H15A C15 H15B 108.00 . . . no
O2 C15 H15A 110.00 . . . no
C15 C16 H16A 110.00 . . . no
C15 C16 H16B 110.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
C15 C16 H16C 110.00 . . . no
O2 C17 H17A 109.00 . . . no
C18 C17 H17A 109.00 . . . no
C18 C17 H17B 109.00 . . . no
O2 C17 H17B 109.00 . . . no
H17A C17 H17B 108.00 . . . no
C17 C18 H18B 109.00 . . . no
C17 C18 H18C 109.00 . . . no
C17 C18 H18A 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 110.00 . . . no
H18A C18 H18B 110.00 . . . no
O2A C15A C16A 109.2(9) . . . yes
O2A C17A C18A 109.3(7) . . . yes
O2A C15A H15C 110.00 . . . no
O2A C15A H15D 110.00 . . . no
C16A C15A H15C 110.00 . . . no
C16A C15A H15D 110.00 . . . no
H15C C15A H15D 108.00 . . . no
C15A C16A H16D 110.00 . . . no
C15A C16A H16E 109.00 . . . no
C15A C16A H16F 110.00 . . . no
H16D C16A H16E 109.00 . . . no
H16D C16A H16F 109.00 . . . no
H16E C16A H16F 109.00 . . . no
O2A C17A H17C 110.00 . . . no
O2A C17A H17D 110.00 . . . no
C18A C17A H17C 110.00 . . . no
C18A C17A H17D 110.00 . . . no
H17C C17A H17D 108.00 . . . no
C17A C18A H18D 109.00 . . . no
C17A C18A H18E 110.00 . . . no
C17A C18A H18F 109.00 . . . no
H18D C18A H18E 109.00 . . . no
H18D C18A H18F 110.00 . . . no
H18E C18A H18F 109.00 . . . no

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
C4 N1 C2 C1 -69.8(2) . . . . no
C4 N1 C2 C3 55.7(2) . . . . no
C5 N1 C2 C1 112.3(2) . . . . no
C5 N1 C2 C3 -122.2(2) . . . . no
C2 N1 C4 Ag1 -4.4(3) . . . . no
C2 N1 C4 N2 -177.89(16) . . . . no
C5 N1 C4 Ag1 173.70(13) . . . . no
C5 N1 C4 N2 0.2(2) . . . . no
C2 N1 C5 C6 177.86(17) . . . . no
C4 N1 C5 C6 -0.3(2) . . . . no
C6 N2 C4 Ag1 -173.73(13) . . . . no
C6 N2 C4 N1 -0.04(18) . . . . no
C7 N2 C4 Ag1 4.3(2) . . . . no
C7 N2 C4 N1 177.98(15) . . . . no
C4 N2 C6 C5 -0.2(2) . . . . no
C7 N2 C6 C5 -178.13(16) . . . . no
C4 N2 C7 N3 98.43(18) . . . . no
C4 N2 C7 C14 -135.35(17) . . . . no
C6 N2 C7 N3 -83.9(2) . . . . no
C6 N2 C7 C14 42.4(2) . . . . no
C8 N3 C7 N2 -100.47(19) . . . . no
C8 N3 C7 C14 133.71(18) . . . . no
C9 N3 C7 N2 73.4(2) . . . . no
C9 N3 C7 C14 -52.5(2) . . . . no
C7 N3 C8 N4 174.63(16) . . . . no
C7 N3 C8 Ag1 -12.5(3) . . . 3_667 no
C9 N3 C8 N4 0.0(2) . . . . no
C9 N3 C8 Ag1 172.84(15) . . . 3_667 no
C7 N3 C9 C10 -174.68(18) . . . . no
C8 N3 C9 C10 -0.2(3) . . . . no
C10 N4 C8 N3 0.2(2) . . . . no
C10 N4 C8 Ag1 -173.44(14) . . . 3_667 no
C11 N4 C8 N3 -179.64(18) . . . . no
C11 N4 C8 Ag1 6.7(3) . . . 3_667 no
C8 N4 C10 C9 -0.3(3) . . . . no
C11 N4 C10 C9 179.5(2) . . . . no
C8 N4 C11 C12 120.62(19) . . . . no
C8 N4 C11 C13 -114.3(2) . . . . no
C10 N4 C11 C12 -59.2(3) . . . . no
C10 N4 C11 C13 65.9(3) . . . . no
N1 C5 C6 N2 0.3(2) . . . . no
N2 C7 C14 O1 165.82(15) . . . . no
N3 C7 C14 O1 -69.20(19) . . . . no
N3 C9 C10 N4 0.3(3) . . . . no
C17 O2 C15 C16 179.5(6) . . . . no
C15 O2 C17 C18 174.4(6) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1 H1 O2 0.78(3) 1.99(3) 2.755(5) 165.5(10) . yes


_shelxl_version_number           2014/6

