# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_guash17_0ma_sq
_database_code_depnum_ccdc_archive 'CCDC 2077680'
loop_
_audit_author_name
_audit_author_address
'Alexander Poethig'
;Technical University Munich
Germany
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Ag4 N14, 2(C F3 O3 S)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C24 H20 Ag4 F6 N14 O6 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1210.14
_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'
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           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_Int_Tables_number      62

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z

_cell_length_a                   19.357(7)
_cell_length_b                   21.269(8)
_cell_length_c                   19.244(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7923(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    6188
_cell_measurement_theta_min      2.4284
_cell_measurement_theta_max      26.2948
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.130
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4672
_exptl_absorpt_coefficient_mu    2.138
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           1-10 s per frame
dx                                  80 mm
2805 frames measured in 9 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         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_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            82118
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.69
_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             7736
# number of observed reflections (> n sig(I))
_reflns_number_gt                7276
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2017), 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.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+148.9416P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_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         7736
_refine_ls_number_parameters     657
_refine_ls_number_restraints     792
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_restrained_S_all      1.228
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.186

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

# 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 0.10344(3) 0.32432(3) 0.32199(3) 1.000 0.0193(2) d . . .
Ag2 Ag Uani 0.23507(3) 0.42598(3) 0.38218(3) 1.000 0.0243(2) d . . .
Ag3 Ag Uani 0.31234(3) 0.42636(3) 0.52317(3) 1.000 0.0225(2) d . . .
Ag4 Ag Uani 0.28819(3) 0.32462(3) 0.65030(3) 1.000 0.0241(2) d . . .
S2 S Uani 0.7414(4) 0.4019(3) 0.5058(4) 0.465(5) 0.0377(14) d DUP B -3
S1A S Uani 0.8887(4) 0.4836(3) 0.7653(4) 0.627(8) 0.0259(9) d DUP A 2
S2A S Uani 0.7278(3) 0.4053(3) 0.4870(3) 0.535(5) 0.0367(14) d DUP B -4
S1 S Uani 0.8887(7) 0.4802(6) 0.7698(7) 0.373(8) 0.0290(12) d DUP A 1
F4 F Uani 0.6569(6) 0.3257(6) 0.5686(8) 0.465(5) 0.043(3) d DUP B -3
F5 F Uani 0.6995(6) 0.3964(6) 0.6353(6) 0.465(5) 0.050(3) d DUP B -3
F6 F Uani 0.7619(6) 0.3185(6) 0.6045(7) 0.465(5) 0.042(3) d DUP B -3
O4 O Uani 0.6847(6) 0.4457(6) 0.4966(7) 0.465(5) 0.039(3) d DUP B -3
O5 O Uani 0.7488(7) 0.3535(6) 0.4537(6) 0.465(5) 0.042(2) d DUP B -3
O6 O Uani 0.8057(5) 0.4297(6) 0.5268(7) 0.465(5) 0.041(3) d DUP B -3
N1 N Uani -0.0374(3) 0.3063(3) 0.3951(3) 1.000 0.0173(17) d . . .
F1A F Uani 0.7901(5) 0.4345(5) 0.6886(5) 0.627(8) 0.055(3) d DUP A 2
N2 N Uani 0.0060(3) 0.3951(3) 0.4245(3) 1.000 0.0157(17) d . . .
F2A F Uani 0.8670(6) 0.3682(4) 0.7209(5) 0.627(8) 0.048(2) d DUP A 2
N3 N Uani 0.1694(3) 0.4300(3) 0.4692(3) 1.000 0.0207(17) d . . .
F3A F Uani 0.8896(6) 0.4331(5) 0.6399(4) 0.627(8) 0.052(3) d DUP A 2
N4 N Uani 0.2031(3) 0.4308(3) 0.5325(3) 1.000 0.0230(19) d . . .
N5 N Uani 0.0926(3) 0.4543(3) 0.5512(3) 1.000 0.0177(17) d . . .
N6 N Uani 0.1547(3) 0.3957(3) 0.6943(3) 1.000 0.0247(19) d . . .
N7 N Uani 0.1615(4) 0.3070(4) 0.7452(4) 1.000 0.029(2) d . . .
N8 N Uani 0.3158(3) 0.3925(3) 0.2487(3) 1.000 0.0190(17) d . . .
N9 N Uani 0.3816(3) 0.4387(3) 0.3207(3) 1.000 0.0200(17) d . . .
N10 N Uani 0.1870(3) 0.2822(3) 0.2687(3) 1.000 0.0187(17) d . . .
N11 N Uani 0.2762(4) 0.25000 0.2036(5) 1.000 0.016(2) d STP . .
N12 N Uani 0.4429(3) 0.4401(3) 0.4318(3) 1.000 0.0200(17) d . . .
N13 N Uani 0.4691(3) 0.3934(3) 0.5252(4) 1.000 0.0200(19) d . . .
N14 N Uani 0.3788(3) 0.2821(3) 0.6116(4) 1.000 0.0217(19) d . . .
N15 N Uani 0.4865(4) 0.25000 0.5878(5) 1.000 0.019(3) d STP . .
C1 C Uani 0.0174(3) 0.3448(3) 0.3824(4) 1.000 0.0153(19) d . . .
O1A O Uani 0.8446(7) 0.4711(6) 0.8244(6) 0.627(8) 0.030(3) d DUP A 2
C2 C Uani -0.0817(4) 0.3323(4) 0.4442(4) 1.000 0.025(3) d . . .
O2A O Uani 0.8790(7) 0.5439(5) 0.7325(7) 0.627(8) 0.035(3) d DUP A 2
C3 C Uani -0.0544(4) 0.3877(4) 0.4619(4) 1.000 0.019(2) d . . .
O3A O Uani 0.9603(5) 0.4675(6) 0.7741(6) 0.627(8) 0.033(3) d DUP A 2
C4 C Uani -0.0516(5) 0.25000 0.3561(6) 1.000 0.019(3) d STP . .
C5 C Uani 0.0509(4) 0.4496(3) 0.4270(4) 1.000 0.0177(19) d . . .
C6 C Uani 0.1041(4) 0.4449(3) 0.4834(4) 1.000 0.0157(19) d . . .
C7 C Uani 0.1554(4) 0.4455(4) 0.5786(4) 1.000 0.019(2) d . . .
C8 C Uani 0.1725(4) 0.4523(4) 0.6538(4) 1.000 0.026(2) d . . .
C9 C Uani 0.1964(4) 0.3458(4) 0.7020(4) 1.000 0.024(3) d . . .
C10 C Uani 0.0944(5) 0.3888(5) 0.7319(5) 1.000 0.035(3) d . . .
C11 C Uani 0.0977(5) 0.3329(5) 0.7643(5) 1.000 0.040(3) d . . .
C12 C Uani 0.1910(7) 0.25000 0.7759(6) 1.000 0.036(4) d STP . .
C13 C Uani 0.3153(4) 0.4198(4) 0.3114(4) 1.000 0.020(2) d . . .
C14 C Uani 0.3806(4) 0.3935(4) 0.2190(5) 1.000 0.027(2) d . . .
C15 C Uani 0.4228(4) 0.4230(4) 0.2646(5) 1.000 0.028(3) d . . .
C16 C Uani 0.2548(4) 0.3671(4) 0.2133(4) 1.000 0.020(2) d . . .
C17 C Uani 0.2409(4) 0.2993(4) 0.2288(4) 1.000 0.017(2) d . . .
C18 C Uani 0.4051(4) 0.4768(4) 0.3797(4) 1.000 0.023(2) d . . .
C19 C Uani 0.4152(4) 0.4196(4) 0.4928(4) 1.000 0.018(2) d . . .
C20 C Uani 0.5133(4) 0.4277(5) 0.4285(5) 1.000 0.032(3) d . . .
C21 C Uani 0.5293(4) 0.3981(4) 0.4884(4) 1.000 0.025(3) d . . .
C22 C Uani 0.4647(4) 0.3665(4) 0.5950(4) 1.000 0.024(2) d . . .
C23 C Uani 0.4439(4) 0.2992(4) 0.5963(4) 1.000 0.018(2) d . . .
C25 C Uani 0.7142(7) 0.3587(6) 0.5811(7) 0.465(5) 0.0410(17) d DUP B -3
F4A F Uani 0.6758(5) 0.3134(6) 0.5607(7) 0.535(5) 0.046(3) d DUP B -4
F5A F Uani 0.7847(6) 0.3313(6) 0.5792(6) 0.535(5) 0.054(3) d DUP B -4
F6A F Uani 0.7533(5) 0.2846(4) 0.4869(5) 0.535(5) 0.046(3) d DUP B -4
O4A O Uani 0.7081(6) 0.4473(5) 0.5427(6) 0.535(5) 0.040(3) d DUP B -4
O5A O Uani 0.6751(5) 0.3935(6) 0.4356(5) 0.535(5) 0.041(2) d DUP B -4
O6A O Uani 0.7948(5) 0.4158(5) 0.4576(6) 0.535(5) 0.039(3) d DUP B -4
C24A C Uani 0.8578(7) 0.4288(6) 0.7016(6) 0.627(8) 0.0380(17) d DUP A 2
F1 F Uani 0.8273(8) 0.4059(8) 0.6811(8) 0.373(8) 0.054(3) d DUP A 1
F2 F Uani 0.9105(9) 0.3622(6) 0.7375(7) 0.373(8) 0.048(3) d DUP A 1
F3 F Uani 0.9335(8) 0.4263(7) 0.6551(7) 0.373(8) 0.042(3) d DUP A 1
O1 O Uani 0.8413(12) 0.4560(10) 0.8220(10) 0.373(8) 0.029(3) d DUP A 1
O2 O Uani 0.8646(11) 0.5327(7) 0.7298(12) 0.373(8) 0.031(3) d DUP A 1
O3 O Uani 0.9591(8) 0.4833(9) 0.7936(10) 0.373(8) 0.029(3) d DUP A 1
C25A C Uani 0.7348(7) 0.3308(5) 0.5305(6) 0.535(5) 0.0400(17) d DUP B -4
C24 C Uani 0.8899(9) 0.4167(7) 0.7080(7) 0.373(8) 0.0373(17) d DUP A 1
H2 H Uiso -0.12311 0.31417 0.46167 1.000 0.0300 c RU . .
H3 H Uiso -0.07314 0.41680 0.49424 1.000 0.0230 c RU . .
H4A H Uiso -0.02313 0.25000 0.31333 1.000 0.0220 c RUP . .
H4B H Uiso -0.10074 0.25000 0.34195 1.000 0.0220 c RUP . .
H5A H Uiso 0.02249 0.48773 0.43474 1.000 0.0220 c RU . .
H5B H Uiso 0.07451 0.45431 0.38170 1.000 0.0220 c RU . .
H8A H Uiso 0.22252 0.46085 0.65867 1.000 0.0310 c RU . .
H8B H Uiso 0.14710 0.48884 0.67295 1.000 0.0310 c RU . .
H10 H Uiso 0.05744 0.41809 0.73445 1.000 0.0420 c RU . .
H11 H Uiso 0.06389 0.31477 0.79394 1.000 0.0480 c RU . .
H12A H Uiso 0.24164 0.25000 0.76870 1.000 0.0430 c RUP . .
H12B H Uiso 0.18222 0.25000 0.82658 1.000 0.0430 c RUP . .
H14 H Uiso 0.39325 0.37672 0.17506 1.000 0.0320 c RU . .
H15 H Uiso 0.47071 0.43114 0.25927 1.000 0.0340 c RU . .
H16A H Uiso 0.26089 0.37206 0.16256 1.000 0.0240 c RU . .
H16B H Uiso 0.21390 0.39209 0.22716 1.000 0.0240 c RU . .
H18A H Uiso 0.43537 0.51089 0.36235 1.000 0.0280 c RU . .
H18B H Uiso 0.36449 0.49664 0.40209 1.000 0.0280 c RU . .
H20 H Uiso 0.54386 0.43797 0.39163 1.000 0.0390 c RU . .
H21 H Uiso 0.57360 0.38353 0.50229 1.000 0.0300 c RU . .
H22A H Uiso 0.43092 0.39112 0.62243 1.000 0.0290 c RU . .
H22B H Uiso 0.51027 0.37074 0.61790 1.000 0.0290 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 N10 2.114(6) . . yes
Ag1 C1 2.077(7) . . yes
Ag1 Ag1 3.1614(15) . 8_555 yes
Ag2 Ag3 3.0982(14) . . yes
Ag2 N3 2.104(6) . . yes
Ag2 C13 2.070(8) . . yes
Ag3 Ag4 3.2995(15) . . yes
Ag3 N4 2.124(6) . . yes
Ag3 C19 2.080(8) . . yes
Ag3 O4 2.748(13) . 5_666 yes
Ag4 N14 2.109(6) . . yes
Ag4 C9 2.086(8) . . yes
Ag4 Ag4 3.1742(15) . 8_555 yes
S2 O4 1.450(14) . . yes
S2 O5 1.444(14) . . yes
S2 O6 1.436(13) . . yes
S2 C25 1.795(15) . . yes
S1A O1A 1.447(15) . . yes
S1A O2A 1.442(13) . . yes
S1A O3A 1.438(13) . . yes
S1A C24A 1.794(14) . . yes
S2A O5A 1.443(11) . . yes
S2A O6A 1.433(12) . . yes
S2A C25A 1.797(13) . . yes
S2A O4A 1.447(13) . . yes
S1 C24 1.800(19) . . yes
S1 O1 1.46(3) . . yes
S1 O3 1.44(2) . . yes
S1 O2 1.43(2) . . yes
F4 C25 1.334(18) . . yes
F5 C25 1.346(18) . . yes
F6 C25 1.337(18) . . yes
N1 C1 1.362(9) . . yes
N1 C2 1.391(10) . . yes
N1 C4 1.440(9) . . yes
F1A C24A 1.340(17) . . yes
N2 C5 1.450(9) . . yes
N2 C3 1.382(10) . . yes
N2 C1 1.360(9) . . yes
F2A C24A 1.353(15) . . yes
N3 C6 1.332(10) . . yes
N3 N4 1.382(8) . . yes
F3A C24A 1.341(15) . . yes
N4 C7 1.318(10) . . yes
N5 C6 1.339(10) . . yes
N5 C7 1.338(10) . . yes
N6 C10 1.381(11) . . yes
N6 C9 1.342(10) . . yes
N6 C8 1.475(10) . . yes
N7 C12 1.465(11) . . yes
N7 C9 1.352(11) . . yes
N7 C11 1.401(13) . . yes
N8 C13 1.339(10) . . yes
N8 C14 1.379(10) . . yes
N8 C16 1.466(10) . . yes
N9 C15 1.383(11) . . yes
N9 C13 1.357(10) . . yes
N9 C18 1.467(10) . . yes
N10 C17 1.346(10) . . yes
N10 N10 1.370(9) . 8_555 yes
N11 C17 1.342(10) . 8_555 yes
N11 C17 1.342(10) . . yes
N12 C19 1.362(10) . . yes
N12 C18 1.466(10) . . yes
N12 C20 1.390(10) . . yes
N13 C22 1.463(11) . . yes
N13 C21 1.367(10) . . yes
N13 C19 1.337(10) . . yes
N14 N14 1.366(9) . 8_555 yes
N14 C23 1.344(10) . . yes
N15 C23 1.342(10) . . yes
N15 C23 1.342(10) . 8_555 yes
C2 C3 1.336(12) . . no
C5 C6 1.500(11) . . no
C7 C8 1.492(11) . . no
C10 C11 1.344(15) . . no
C14 C15 1.353(12) . . no
C16 C17 1.497(12) . . no
C20 C21 1.350(13) . . no
C22 C23 1.487(12) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4A 0.9900 . . no
C4 H4B 0.9900 . . no
F4A C25A 1.334(17) . . yes
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
F5A C25A 1.346(17) . . yes
F6A C25A 1.341(14) . . yes
C8 H8B 0.9900 . . no
C8 H8A 0.9900 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12B 0.9900 . . no
C12 H12A 0.9900 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
C18 H18B 0.9900 . . no
C18 H18A 0.9900 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22A 0.9900 . . no
C22 H22B 0.9900 . . no
F1 C24 1.34(2) . . yes
F2 C24 1.35(2) . . yes
F3 C24 1.34(2) . . yes

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
N10 Ag1 C1 166.8(2) . . . yes
Ag1 Ag1 N10 64.93(17) 8_555 . . yes
Ag1 Ag1 C1 102.10(18) 8_555 . . yes
Ag3 Ag2 N3 66.08(16) . . . yes
Ag3 Ag2 C13 102.4(2) . . . yes
N3 Ag2 C13 168.4(3) . . . yes
Ag2 Ag3 Ag4 125.40(2) . . . yes
Ag2 Ag3 N4 66.02(16) . . . yes
Ag2 Ag3 C19 102.5(2) . . . yes
Ag2 Ag3 O4 83.8(3) . . 5_666 yes
Ag4 Ag3 N4 79.95(16) . . . yes
Ag4 Ag3 C19 107.4(2) . . . yes
Ag4 Ag3 O4 139.0(3) . . 5_666 yes
N4 Ag3 C19 168.4(3) . . . yes
O4 Ag3 N4 89.3(3) 5_666 . . yes
O4 Ag3 C19 90.6(3) 5_666 . . yes
Ag3 Ag4 N14 84.35(19) . . . yes
Ag3 Ag4 C9 109.4(2) . . . yes
Ag3 Ag4 Ag4 130.98(2) . . 8_555 yes
N14 Ag4 C9 165.8(3) . . . yes
Ag4 Ag4 N14 64.61(17) 8_555 . . yes
Ag4 Ag4 C9 102.5(2) 8_555 . . yes
O4 S2 O5 116.6(9) . . . yes
O4 S2 O6 115.2(8) . . . yes
O4 S2 C25 101.9(8) . . . yes
O5 S2 O6 113.8(9) . . . yes
O5 S2 C25 103.0(7) . . . yes
O6 S2 C25 103.8(8) . . . yes
O3A S1A C24A 104.3(8) . . . yes
O1A S1A C24A 102.8(8) . . . yes
O1A S1A O2A 115.5(9) . . . yes
O1A S1A O3A 115.6(9) . . . yes
O2A S1A O3A 112.9(9) . . . yes
O2A S1A C24A 103.6(8) . . . yes
O4A S2A C25A 102.7(7) . . . yes
O4A S2A O6A 115.8(8) . . . yes
O5A S2A C25A 102.7(7) . . . yes
O6A S2A C25A 104.7(7) . . . yes
O5A S2A O6A 113.4(7) . . . yes
O4A S2A O5A 115.4(7) . . . yes
O3 S1 C24 103.4(12) . . . yes
O1 S1 O2 116.2(15) . . . yes
O2 S1 C24 103.5(12) . . . yes
O1 S1 C24 101.5(12) . . . yes
O2 S1 O3 116.3(14) . . . yes
O1 S1 O3 113.2(14) . . . yes
Ag3 O4 S2 129.6(7) 5_666 . . yes
C1 N1 C4 123.7(7) . . . yes
C1 N1 C2 111.3(6) . . . yes
C2 N1 C4 124.6(7) . . . yes
C1 N2 C5 123.5(6) . . . yes
C1 N2 C3 111.0(6) . . . yes
C3 N2 C5 125.5(6) . . . yes
Ag2 N3 C6 138.3(5) . . . yes
Ag2 N3 N4 114.6(4) . . . yes
N4 N3 C6 105.3(6) . . . yes
Ag3 N4 N3 113.3(4) . . . yes
Ag3 N4 C7 139.9(5) . . . yes
N3 N4 C7 105.4(6) . . . yes
C6 N5 C7 102.3(6) . . . yes
C8 N6 C9 124.3(6) . . . yes
C8 N6 C10 124.1(7) . . . yes
C9 N6 C10 111.5(7) . . . yes
C9 N7 C12 124.0(8) . . . yes
C11 N7 C12 124.3(9) . . . yes
C9 N7 C11 111.2(8) . . . yes
C13 N8 C14 111.9(7) . . . yes
C13 N8 C16 124.9(6) . . . yes
C14 N8 C16 123.1(6) . . . yes
C13 N9 C18 124.0(6) . . . yes
C15 N9 C18 124.0(6) . . . yes
C13 N9 C15 111.8(6) . . . yes
Ag1 N10 N10 115.1(4) . . 8_555 yes
Ag1 N10 C17 139.1(6) . . . yes
N10 N10 C17 105.7(6) 8_555 . . yes
C17 N11 C17 102.7(7) . . 8_555 yes
C19 N12 C20 111.4(7) . . . yes
C18 N12 C20 124.0(7) . . . yes
C18 N12 C19 124.3(6) . . . yes
C19 N13 C21 113.1(7) . . . yes
C19 N13 C22 123.1(6) . . . yes
C21 N13 C22 123.6(6) . . . yes
N14 N14 C23 105.7(6) 8_555 . . yes
Ag4 N14 N14 115.4(4) . . 8_555 yes
Ag4 N14 C23 137.8(6) . . . yes
C23 N15 C23 102.5(7) . . 8_555 yes
Ag1 C1 N1 126.8(5) . . . yes
Ag1 C1 N2 128.9(5) . . . yes
N1 C1 N2 103.9(6) . . . yes
N1 C2 C3 106.3(7) . . . yes
N2 C3 C2 107.6(7) . . . yes
N1 C4 N1 112.6(8) . . 8_555 yes
N2 C5 C6 112.5(6) . . . yes
N5 C6 C5 125.6(7) . . . yes
N3 C6 N5 113.2(7) . . . yes
N3 C6 C5 121.3(7) . . . yes
N5 C7 C8 124.8(7) . . . yes
N4 C7 N5 113.9(7) . . . yes
N4 C7 C8 121.4(7) . . . yes
N6 C8 C7 112.4(7) . . . yes
N6 C9 N7 104.5(7) . . . yes
Ag4 C9 N7 126.0(6) . . . yes
Ag4 C9 N6 129.1(6) . . . yes
N6 C10 C11 107.3(8) . . . yes
N7 C11 C10 105.5(8) . . . yes
N7 C12 N7 111.8(9) . . 8_555 yes
N8 C13 N9 103.9(6) . . . yes
Ag2 C13 N9 127.2(6) . . . yes
Ag2 C13 N8 128.8(6) . . . yes
N8 C14 C15 106.7(8) . . . yes
N9 C15 C14 105.7(7) . . . yes
N8 C16 C17 114.0(6) . . . yes
N10 C17 N11 112.9(7) . . . yes
N11 C17 C16 126.1(7) . . . yes
N10 C17 C16 120.9(7) . . . yes
N9 C18 N12 112.9(6) . . . yes
Ag3 C19 N13 130.1(6) . . . yes
N12 C19 N13 103.2(6) . . . yes
Ag3 C19 N12 126.6(6) . . . yes
N12 C20 C21 105.9(7) . . . yes
N13 C21 C20 106.3(7) . . . yes
N13 C22 C23 114.1(6) . . . yes
N15 C23 C22 125.6(7) . . . yes
N14 C23 C22 121.2(7) . . . yes
N14 C23 N15 113.1(7) . . . yes
F5 C25 F6 105.4(12) . . . yes
S2 C25 F6 113.4(10) . . . yes
S2 C25 F4 111.6(11) . . . yes
F4 C25 F5 106.1(12) . . . yes
S2 C25 F5 112.5(10) . . . yes
F4 C25 F6 107.4(12) . . . yes
N1 C2 H2 127.00 . . . no
C3 C2 H2 127.00 . . . no
N2 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
N1 C4 H4A 109.00 8_555 . . no
N1 C4 H4B 109.00 8_555 . . no
N1 C4 H4B 109.00 . . . no
H4A C4 H4B 108.00 . . . no
N1 C4 H4A 109.00 . . . no
N2 C5 H5A 109.00 . . . no
C6 C5 H5A 109.00 . . . no
N2 C5 H5B 109.00 . . . no
C6 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
H8A C8 H8B 108.00 . . . no
C7 C8 H8B 109.00 . . . no
N6 C8 H8A 109.00 . . . no
N6 C8 H8B 109.00 . . . no
C7 C8 H8A 109.00 . . . no
N6 C10 H10 126.00 . . . no
C11 C10 H10 126.00 . . . no
N7 C11 H11 127.00 . . . no
C10 C11 H11 127.00 . . . no
N7 C12 H12A 109.00 8_555 . . no
N7 C12 H12A 109.00 . . . no
N7 C12 H12B 109.00 8_555 . . no
H12A C12 H12B 108.00 . . . no
N7 C12 H12B 109.00 . . . no
N8 C14 H14 127.00 . . . no
C15 C14 H14 127.00 . . . no
C14 C15 H15 127.00 . . . no
N9 C15 H15 127.00 . . . no
C17 C16 H16A 109.00 . . . no
N8 C16 H16B 109.00 . . . no
N8 C16 H16A 109.00 . . . no
H16A C16 H16B 108.00 . . . no
C17 C16 H16B 109.00 . . . no
N12 C18 H18A 109.00 . . . no
N12 C18 H18B 109.00 . . . no
N9 C18 H18B 109.00 . . . no
N9 C18 H18A 109.00 . . . no
H18A C18 H18B 108.00 . . . no
C21 C20 H20 127.00 . . . no
N12 C20 H20 127.00 . . . no
N13 C21 H21 127.00 . . . no
C20 C21 H21 127.00 . . . no
H22A C22 H22B 108.00 . . . no
N13 C22 H22A 109.00 . . . no
C23 C22 H22B 109.00 . . . no
N13 C22 H22B 109.00 . . . no
C23 C22 H22A 109.00 . . . no
F1A C24A F3A 106.1(10) . . . yes
F2A C24A F3A 104.3(11) . . . yes
S1A C24A F1A 113.3(9) . . . yes
S1A C24A F2A 112.8(9) . . . yes
S1A C24A F3A 114.1(10) . . . yes
F1A C24A F2A 105.4(11) . . . yes
F5A C25A F6A 104.5(11) . . . yes
S2A C25A F4A 112.5(10) . . . yes
S2A C25A F5A 111.8(9) . . . yes
S2A C25A F6A 112.0(8) . . . yes
F4A C25A F5A 108.3(11) . . . yes
F4A C25A F6A 107.3(10) . . . yes
S1 C24 F1 111.9(13) . . . yes
S1 C24 F2 111.7(11) . . . yes
S1 C24 F3 113.4(12) . . . yes
F1 C24 F2 106.4(15) . . . yes
F1 C24 F3 107.7(13) . . . yes
F2 C24 F3 105.3(14) . . . yes

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
Ag1 Ag1 N10 C17 174.2(8) 8_555 . . . no
Ag1 Ag1 N10 N10 0.0(4) 8_555 . . 8_555 no
Ag1 Ag1 C1 N1 -21.9(6) 8_555 . . . no
Ag1 Ag1 C1 N2 149.4(6) 8_555 . . . no
N10 Ag1 Ag1 N10 0.0(2) . . 8_555 8_555 no
N10 Ag1 Ag1 C1 177.5(3) . . 8_555 8_555 no
C1 Ag1 Ag1 N10 -177.5(3) . . 8_555 8_555 no
C1 Ag1 Ag1 C1 0.0(3) . . 8_555 8_555 no
N3 Ag2 Ag3 Ag4 56.23(19) . . . . no
N3 Ag2 Ag3 N4 -0.4(3) . . . . no
N3 Ag2 Ag3 C19 178.4(3) . . . . no
C13 Ag2 Ag3 Ag4 -122.6(2) . . . . no
C13 Ag2 Ag3 N4 -179.2(3) . . . . no
C13 Ag2 Ag3 C19 -0.4(3) . . . . no
Ag3 Ag2 N3 N4 0.6(4) . . . . no
Ag3 Ag2 N3 C6 162.7(8) . . . . no
Ag3 Ag2 C13 N8 149.0(7) . . . . no
Ag3 Ag2 C13 N9 -25.5(7) . . . . no
Ag2 Ag3 Ag4 N14 100.52(19) . . . . no
Ag2 Ag3 Ag4 C9 -76.0(2) . . . . no
Ag2 Ag3 Ag4 Ag4 51.57(4) . . . 8_555 no
N4 Ag3 Ag4 N14 151.3(2) . . . . no
N4 Ag3 Ag4 C9 -25.2(3) . . . . no
N4 Ag3 Ag4 Ag4 102.35(17) . . . 8_555 no
C19 Ag3 Ag4 N14 -19.5(3) . . . . no
C19 Ag3 Ag4 C9 164.0(3) . . . . no
C19 Ag3 Ag4 Ag4 -68.4(2) . . . 8_555 no
Ag2 Ag3 N4 N3 0.6(4) . . . . no
Ag2 Ag3 N4 C7 -162.9(9) . . . . no
Ag4 Ag3 N4 N3 -135.7(5) . . . . no
Ag4 Ag3 N4 C7 60.8(8) . . . . no
Ag2 Ag3 C19 N12 27.9(7) . . . . no
Ag2 Ag3 C19 N13 -149.8(7) . . . . no
Ag4 Ag3 C19 N12 161.6(6) . . . . no
Ag4 Ag3 C19 N13 -16.1(8) . . . . no
Ag3 Ag4 N14 C23 53.3(8) . . . . no
Ag3 Ag4 N14 N14 -140.9(6) . . . 8_555 no
Ag4 Ag4 N14 C23 -165.8(9) 8_555 . . . no
Ag4 Ag4 N14 N14 0.0(5) 8_555 . . 8_555 no
Ag3 Ag4 C9 N6 -7.6(8) . . . . no
Ag3 Ag4 C9 N7 163.4(6) . . . . no
Ag4 Ag4 C9 N6 -149.8(7) 8_555 . . . no
Ag4 Ag4 C9 N7 21.2(7) 8_555 . . . no
Ag3 Ag4 Ag4 Ag3 0.00(5) . . 8_555 8_555 no
Ag3 Ag4 Ag4 N14 56.2(2) . . 8_555 8_555 no
Ag3 Ag4 Ag4 C9 -130.1(2) . . 8_555 8_555 no
N14 Ag4 Ag4 Ag3 -56.2(2) . . 8_555 8_555 no
N14 Ag4 Ag4 N14 0.0(3) . . 8_555 8_555 no
N14 Ag4 Ag4 C9 173.8(3) . . 8_555 8_555 no
C9 Ag4 Ag4 Ag3 130.1(2) . . 8_555 8_555 no
C9 Ag4 Ag4 N14 -173.8(3) . . 8_555 8_555 no
C9 Ag4 Ag4 C9 0.0(3) . . 8_555 8_555 no
O2A S1A C24A F2A 175.7(11) . . . . no
O2A S1A C24A F3A 56.9(12) . . . . no
O3A S1A C24A F1A 177.0(10) . . . . no
O1A S1A C24A F1A 56.0(11) . . . . no
O1A S1A C24A F2A -63.7(12) . . . . no
O1A S1A C24A F3A 177.5(10) . . . . no
O2A S1A C24A F1A -64.6(12) . . . . no
O3A S1A C24A F2A 57.4(12) . . . . no
O3A S1A C24A F3A -61.5(12) . . . . no
O6A S2A C25A F6A -58.4(11) . . . . no
O6A S2A C25A F4A -179.5(10) . . . . no
O6A S2A C25A F5A 58.5(11) . . . . no
O4A S2A C25A F4A 59.2(11) . . . . no
O4A S2A C25A F5A -62.9(11) . . . . no
O4A S2A C25A F6A -179.7(10) . . . . no
O5A S2A C25A F4A -60.9(11) . . . . no
O5A S2A C25A F5A 177.1(10) . . . . no
O5A S2A C25A F6A 60.2(11) . . . . no
C1 N1 C2 C3 0.4(9) . . . . no
C1 N1 C4 N1 107.6(9) . . . 8_555 no
C2 N1 C1 Ag1 172.9(5) . . . . no
C4 N1 C2 C3 -172.3(7) . . . . no
C4 N1 C1 N2 172.6(7) . . . . no
C4 N1 C1 Ag1 -14.3(10) . . . . no
C2 N1 C1 N2 -0.1(8) . . . . no
C2 N1 C4 N1 -80.7(9) . . . 8_555 no
C5 N2 C3 C2 178.4(7) . . . . no
C1 N2 C3 C2 0.4(9) . . . . no
C5 N2 C1 N1 -178.3(6) . . . . no
C5 N2 C1 Ag1 8.9(10) . . . . no
C3 N2 C5 C6 88.0(8) . . . . no
C3 N2 C1 Ag1 -173.0(5) . . . . no
C3 N2 C1 N1 -0.2(8) . . . . no
C1 N2 C5 C6 -94.2(8) . . . . no
C6 N3 N4 Ag3 -168.6(4) . . . . no
C6 N3 N4 C7 0.4(8) . . . . no
Ag2 N3 C6 C5 16.2(11) . . . . no
Ag2 N3 C6 N5 -164.2(6) . . . . no
N4 N3 C6 N5 -1.0(8) . . . . no
Ag2 N3 N4 C7 168.2(5) . . . . no
Ag2 N3 N4 Ag3 -0.8(6) . . . . no
N4 N3 C6 C5 179.3(6) . . . . no
N3 N4 C7 N5 0.3(9) . . . . no
N3 N4 C7 C8 -178.7(7) . . . . no
Ag3 N4 C7 N5 164.5(6) . . . . no
Ag3 N4 C7 C8 -14.5(13) . . . . no
C6 N5 C7 C8 178.1(8) . . . . no
C6 N5 C7 N4 -0.8(9) . . . . no
C7 N5 C6 N3 1.2(8) . . . . no
C7 N5 C6 C5 -179.2(7) . . . . no
C10 N6 C8 C7 -97.2(9) . . . . no
C9 N6 C8 C7 86.2(9) . . . . no
C8 N6 C9 Ag4 -10.6(11) . . . . no
C10 N6 C9 Ag4 172.5(6) . . . . no
C10 N6 C9 N7 0.0(9) . . . . no
C8 N6 C9 N7 177.0(7) . . . . no
C9 N6 C10 C11 -0.2(10) . . . . no
C8 N6 C10 C11 -177.2(7) . . . . no
C9 N7 C12 N7 -108.6(11) . . . 8_555 no
C11 N7 C9 Ag4 -172.6(6) . . . . no
C12 N7 C11 C10 171.4(9) . . . . no
C12 N7 C9 Ag4 15.8(12) . . . . no
C11 N7 C9 N6 0.1(9) . . . . no
C12 N7 C9 N6 -171.5(8) . . . . no
C9 N7 C11 C10 -0.2(11) . . . . no
C11 N7 C12 N7 80.9(12) . . . 8_555 no
C16 N8 C13 N9 -176.7(7) . . . . no
C14 N8 C13 N9 0.4(9) . . . . no
C13 N8 C16 C17 -90.3(9) . . . . no
C14 N8 C16 C17 92.9(9) . . . . no
C16 N8 C13 Ag2 7.9(12) . . . . no
C16 N8 C14 C15 176.8(7) . . . . no
C14 N8 C13 Ag2 -175.0(6) . . . . no
C13 N8 C14 C15 -0.4(10) . . . . no
C13 N9 C18 N12 104.1(8) . . . . no
C18 N9 C13 N8 173.8(7) . . . . no
C18 N9 C15 C14 -174.0(7) . . . . no
C15 N9 C18 N12 -82.5(9) . . . . no
C13 N9 C15 C14 0.1(9) . . . . no
C15 N9 C13 Ag2 175.2(6) . . . . no
C18 N9 C13 Ag2 -10.7(11) . . . . no
C15 N9 C13 N8 -0.3(9) . . . . no
N10 N10 C17 N11 -0.7(9) 8_555 . . . no
C17 N10 N10 C17 0.0(7) . . 8_555 8_555 no
Ag1 N10 N10 Ag1 0.0(6) . . 8_555 8_555 no
N10 N10 C17 C16 176.4(6) 8_555 . . . no
C17 N10 N10 Ag1 -176.0(5) . . 8_555 8_555 no
Ag1 N10 C17 N11 -175.2(6) . . . . no
Ag1 N10 C17 C16 1.9(12) . . . . no
Ag1 N10 N10 C17 176.0(5) . . 8_555 8_555 no
C17 N11 C17 C16 -175.9(8) 8_555 . . . no
C17 N11 C17 N10 1.0(10) 8_555 . . . no
C18 N12 C19 Ag3 6.7(11) . . . . no
C19 N12 C20 C21 0.8(10) . . . . no
C19 N12 C18 N9 -101.3(8) . . . . no
C18 N12 C19 N13 -175.2(7) . . . . no
C18 N12 C20 C21 174.5(7) . . . . no
C20 N12 C19 Ag3 -179.7(6) . . . . no
C20 N12 C18 N9 85.9(9) . . . . no
C20 N12 C19 N13 -1.6(9) . . . . no
C21 N13 C22 C23 -96.3(9) . . . . no
C21 N13 C19 N12 1.7(9) . . . . no
C19 N13 C21 C20 -1.3(10) . . . . no
C22 N13 C21 C20 -177.2(8) . . . . no
C19 N13 C22 C23 88.1(9) . . . . no
C22 N13 C19 N12 177.7(7) . . . . no
C22 N13 C19 Ag3 -4.3(12) . . . . no
C21 N13 C19 Ag3 179.8(6) . . . . no
Ag4 N14 C23 N15 165.4(7) . . . . no
Ag4 N14 C23 C22 -10.3(13) . . . . no
N14 N14 C23 N15 -1.3(10) 8_555 . . . no
Ag4 N14 N14 C23 -170.1(5) . . 8_555 8_555 no
C23 N14 N14 Ag4 170.1(5) . . 8_555 8_555 no
C23 N14 N14 C23 0.0(9) . . 8_555 8_555 no
N14 N14 C23 C22 -177.0(7) 8_555 . . . no
Ag4 N14 N14 Ag4 0.0(7) . . 8_555 8_555 no
C23 N15 C23 C22 177.5(8) 8_555 . . . no
C23 N15 C23 N14 2.0(10) 8_555 . . . no
N1 C2 C3 N2 -0.5(9) . . . . no
N2 C5 C6 N5 -76.9(8) . . . . no
N2 C5 C6 N3 102.7(8) . . . . no
N5 C7 C8 N6 81.9(10) . . . . no
N4 C7 C8 N6 -99.3(9) . . . . no
N6 C10 C11 N7 0.2(10) . . . . no
N8 C14 C15 N9 0.2(9) . . . . no
N8 C16 C17 N10 108.6(8) . . . . no
N8 C16 C17 N11 -74.8(10) . . . . no
N12 C20 C21 N13 0.3(10) . . . . no
N13 C22 C23 N15 83.8(10) . . . . no
N13 C22 C23 N14 -101.1(9) . . . . 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)
#
C2 H2 F6A 0.9500 2.5200 3.450(12) 166.00 1_455 yes
C3 H3 O6 0.9500 2.4400 3.113(13) 127.00 1_455 yes
C4 H4B N11 0.9900 2.5400 3.526(13) 176.00 3_455 yes
C5 H5A N5 0.9900 2.5600 3.474(10) 153.00 5_566 yes
C5 H5B F3A 0.9900 2.5300 3.035(12) 112.00 5_666 yes
C5 H5B O2A 0.9900 2.3800 3.359(16) 173.00 5_666 yes
C5 H5B O2 0.9900 2.4600 3.45(2) 179.00 5_666 yes
C8 H8A O1A 0.9900 2.4000 3.381(16) 174.00 6_456 yes
C8 H8A O1 0.9900 2.3300 3.30(2) 166.00 6_456 yes
C10 H10 O3A 0.9500 2.2900 3.194(15) 160.00 1_455 yes
C12 H12B F6 0.9900 2.5000 3.050(17) 115.00 3_456 yes
C12 H12B F6 0.9900 2.5000 3.050(17) 115.00 6_456 yes
C14 H14 N1 0.9500 2.4200 3.283(11) 151.00 6_555 yes
C15 H15 O3A 0.9500 2.5500 3.252(14) 131.00 2_664 yes
C15 H15 O3 0.9500 2.3700 3.084(19) 132.00 2_664 yes
C16 H16A O5A 0.9900 2.5600 3.302(12) 132.00 6_455 yes
C16 H16A O6A 0.9900 2.5800 3.534(14) 163.00 6_455 yes
C16 H16A O5 0.9900 2.2800 3.229(14) 159.00 6_455 yes
C16 H16B O2A 0.9900 2.3900 3.373(15) 175.00 5_666 yes
C16 H16B O2 0.9900 2.3600 3.33(2) 167.00 5_666 yes
C18 H18A O3 0.9900 2.4400 3.221(19) 136.00 2_664 yes
C18 H18B O4A 0.9900 2.1300 3.104(14) 169.00 5_666 yes
C18 H18B O4 0.9900 2.4900 3.377(15) 149.00 5_666 yes
C20 H20 O3 0.9500 2.5200 3.26(2) 134.00 2_664 yes
C21 H21 O5A 0.9500 2.3600 3.001(12) 125.00 . yes
C21 H21 F4 0.9500 2.4000 3.295(15) 158.00 . yes
C21 H21 O4 0.9500 2.5300 3.178(14) 126.00 . yes
C22 H22A O1A 0.9900 2.5900 3.572(15) 169.00 6_456 yes
C22 H22A O1 0.9900 2.4600 3.45(2) 174.00 6_456 yes
C22 H22A O3 0.9900 2.6000 3.28(2) 126.00 6_456 yes

# SQUEEZE RESULTS (Version = 140518)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.234 0.750 -0.027 350 91 ' '
2 0.765 0.250 0.027 351 91 ' '
3 -0.266 0.750 0.527 350 91 ' '
4 0.266 0.250 0.473 351 91 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 4 molecules of diethyl ether and 8 molecules of
acetonitrile which are disordered over special positions and 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_guash11_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2077681'
loop_
_audit_author_name
_audit_author_address
'Alexander Poethig'
;Technical University Munich
Germany
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H40 Au8 N28, 4(F6 P)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C44 H40 Au8 F24 N28 P4'
_chemical_formula_iupac          ?
_chemical_formula_weight         3116.68
_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'
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           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_symmetry_Int_Tables_number      140

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 x,-y,1/2-z
6 y,x,1/2-z
7 -x,y,1/2-z
8 -y,-x,1/2-z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 -x,y,1/2+z
14 -y,-x,1/2+z
15 x,-y,1/2+z
16 y,x,1/2+z
17 1/2+x,1/2+y,1/2+z
18 1/2-y,1/2+x,1/2+z
19 1/2-x,1/2-y,1/2+z
20 1/2+y,1/2-x,1/2+z
21 1/2+x,1/2-y,-z
22 1/2+y,1/2+x,-z
23 1/2-x,1/2+y,-z
24 1/2-y,1/2-x,-z
25 1/2-x,1/2-y,1/2-z
26 1/2+y,1/2-x,1/2-z
27 1/2+x,1/2+y,1/2-z
28 1/2-y,1/2+x,1/2-z
29 1/2-x,1/2+y,z
30 1/2-y,1/2-x,z
31 1/2+x,1/2-y,z
32 1/2+y,1/2+x,z

_cell_length_a                   16.222(4)
_cell_length_b                   16.222(4)
_cell_length_c                   30.371(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7992(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    103
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.5111
_cell_measurement_theta_max      26.6960
_cell_special_details            
;
;

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.028
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.590
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             5632
_exptl_absorpt_coefficient_mu    14.813
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           2-20 s per frame
dx                                  60 mm
1205 frames measured in 5 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      103
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_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            35016
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             2199
# number of observed reflections (> n sig(I))
_reflns_number_gt                1932
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2017), 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.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0052P)²+115.0860P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_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         2199
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0442
_refine_ls_wR_factor_gt          0.0416
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.126

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

# 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 0.22967(2) 0.40122(2) 0.28649(2) 1.000 0.0173(1) d . . .
P3 P Uani 0.2215(3) 0.2011(3) 0.50000 0.500 0.0451(15) d STP . .
P1 P Uani 0.50000 0.50000 0.25000 1.000 0.0281(9) d STP . .
P2 P Uani 0.00000 0.50000 0.50000 1.000 0.0226(7) d STP . .
N1 N Uani 0.1954(2) 0.4123(2) 0.38308(12) 1.000 0.0188(11) d . . .
N2 N Uani 0.2548(2) 0.5216(2) 0.35987(12) 1.000 0.0206(11) d . . .
N3 N Uani 0.2108(2) 0.6508(2) 0.27384(12) 1.000 0.0206(11) d . . .
N4 N Uani 0.1956(2) 0.6956(2) 0.34254(17) 1.000 0.0233(13) d STP . .
F6 F Uani 0.2812(2) 0.2188(2) 0.46244(15) 1.000 0.0643(17) d STP . .
F7 F Uani 0.1967(3) 0.3033(3) 0.50000 1.000 0.067(2) d STP . .
F8 F Uani 0.2527(9) 0.1073(7) 0.50000 0.500 0.069(5) d STP . .
F9 F Uani 0.1553(5) 0.1770(5) 0.4623(2) 0.500 0.058(3) d P . .
C1 C Uani 0.2314(3) 0.4463(3) 0.34728(14) 1.000 0.0190(12) d . . .
C2 C Uani 0.1957(3) 0.4674(3) 0.41778(15) 1.000 0.0257(16) d . . .
C3 C Uani 0.2319(3) 0.5363(3) 0.40332(16) 1.000 0.0300(16) d . . .
C4 C Uani 0.1747(3) 0.3253(3) 0.3873(2) 1.000 0.0197(14) d STP . .
C5 C Uani 0.2959(3) 0.5813(3) 0.33118(15) 1.000 0.0240(14) d . . .
C6 C Uani 0.2350(3) 0.6440(3) 0.31578(15) 1.000 0.0223(14) d . . .
F1 F Uani 0.50000 0.50000 0.3023(2) 1.000 0.0643(19) d STP . .
F2 F Uani 0.4314(2) 0.5686(2) 0.25000 1.000 0.0920(19) d STP . .
F3 F Uani 0.0703(3) 0.4297(3) 0.50000 1.000 0.0403(17) d STP . .
F4 F Uani 0.00000 0.50000 0.44742(18) 1.000 0.0367(14) d STP . .
F5 F Uani 0.0690(3) 0.5690(3) 0.50000 1.000 0.0540(19) d STP . .
H2 H Uiso 0.17433 0.45801 0.44646 1.000 0.0310 c RU . .
H3 H Uiso 0.24031 0.58573 0.41953 1.000 0.0360 c RU . .
H4A H Uiso 0.20568 0.29432 0.36454 1.000 0.0240 c RUP . .
H4B H Uiso 0.19421 0.30579 0.41637 1.000 0.0240 c RUP . .
H5A H Uiso 0.32025 0.55253 0.30553 1.000 0.0290 c RU . .
H5B H Uiso 0.34101 0.60887 0.34750 1.000 0.0290 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 C1 1.986(4) . . yes
Au1 N3 2.040(4) . 5_565 yes
P3 F6 1.524(5) . 11_556 yes
P3 F9 1.618(8) . 11_556 yes
P3 F6 1.524(5) . . yes
P3 F7 1.706(7) . . yes
P3 F8 1.604(13) . . yes
P3 F9 1.618(8) . . yes
P1 F1 1.588(6) . 5_565 yes
P1 F2 1.574(3) . . yes
P1 F2 1.574(3) . 2_655 yes
P1 F1 1.588(6) . . yes
P1 F2 1.574(3) . 4_565 yes
P1 F2 1.574(3) . 3_665 yes
P2 F5 1.583(5) . . yes
P2 F4 1.597(5) . . yes
P2 F3 1.613(5) . . yes
P2 F5 1.583(5) . 3_565 yes
P2 F4 1.597(5) . 9_566 yes
P2 F3 1.613(5) . 3_565 yes
N1 C1 1.352(6) . . yes
N1 C2 1.382(6) . . yes
N1 C4 1.456(6) . . yes
N2 C5 1.463(6) . . yes
N2 C3 1.392(6) . . yes
N2 C1 1.335(6) . . yes
N3 N3 1.377(5) . 32_455 yes
N3 C6 1.337(6) . . yes
N4 C6 1.330(6) . 32_455 yes
N4 C6 1.330(6) . . yes
C2 C3 1.337(7) . . no
C5 C6 1.493(7) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4B 0.9900 . . no
C4 H4A 0.9900 . . no
C5 H5A 0.9900 . . no
C5 H5B 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
N3 Au1 C1 171.59(17) 5_565 . . yes
F6 P3 F8 88.8(4) 11_556 . . yes
F8 P3 F9 88.9(5) . . 11_556 yes
P3 P3 F8 116.6(6) 24_556 . . yes
F6 P3 F7 88.1(3) . . . yes
F6 P3 F8 88.8(4) . . . yes
F6 P3 F9 86.4(3) . . . yes
F6 P3 F6 97.0(3) . . 11_556 yes
F6 P3 F9 175.8(4) . . 11_556 yes
P3 P3 F6 54.4(2) 24_556 . . yes
F7 P3 F8 175.2(6) . . . yes
F7 P3 F9 94.5(4) . . . yes
F6 P3 F7 88.1(3) 11_556 . . yes
F7 P3 F9 94.5(4) . . 11_556 yes
P3 P3 F7 58.6(3) 24_556 . . yes
F8 P3 F9 88.9(5) . . . yes
P3 P3 F6 54.4(2) 24_556 . 11_556 yes
P3 P3 F9 129.8(3) 24_556 . 11_556 yes
P3 P3 F9 129.8(3) 24_556 . . yes
F6 P3 F9 175.8(4) 11_556 . . yes
F9 P3 F9 90.1(4) . . 11_556 yes
F6 P3 F9 86.4(3) 11_556 . 11_556 yes
F1 P1 F2 90.00 5_565 . . yes
F2 P1 F2 180.00 . . 3_665 yes
F2 P1 F2 90.00(17) . . 4_565 yes
F1 P1 F2 90.00 5_565 . 4_565 yes
F1 P1 F2 90.00 . . 3_665 yes
F1 P1 F2 90.00 . . . yes
F1 P1 F2 90.00 . . 2_655 yes
F2 P1 F2 90.00(17) . . 2_655 yes
F1 P1 F2 90.00 . . 4_565 yes
F1 P1 F1 180.00 . . 5_565 yes
F2 P1 F2 90.00(17) 2_655 . 3_665 yes
F2 P1 F2 180.00 2_655 . 4_565 yes
F1 P1 F2 90.00 5_565 . 2_655 yes
F2 P1 F2 90.00(17) 3_665 . 4_565 yes
F1 P1 F2 90.00 5_565 . 3_665 yes
F4 P2 F4 180.00 . . 9_566 yes
F3 P2 F4 90.00 . . . yes
F4 P2 F5 90.00 . . 3_565 yes
F4 P2 F5 90.00 9_566 . 3_565 yes
F3 P2 F5 90.0(2) . . 3_565 yes
F3 P2 F5 90.0(2) . . . yes
F3 P2 F3 180.00 . . 3_565 yes
F3 P2 F4 90.00 3_565 . . yes
F3 P2 F4 90.00 . . 9_566 yes
F4 P2 F5 90.00 . . . yes
F3 P2 F5 90.0(2) 3_565 . . yes
F5 P2 F5 180.00 . . 3_565 yes
F4 P2 F5 90.00 9_566 . . yes
F3 P2 F5 90.0(2) 3_565 . 3_565 yes
F3 P2 F4 90.00 3_565 . 9_566 yes
C1 N1 C4 124.5(4) . . . yes
C1 N1 C2 110.4(4) . . . yes
C2 N1 C4 124.1(4) . . . yes
C3 N2 C5 125.0(4) . . . yes
C1 N2 C5 124.4(4) . . . yes
C1 N2 C3 110.6(4) . . . yes
N3 N3 C6 105.4(3) 32_455 . . yes
Au1 N3 C6 141.0(3) 5_565 . . yes
Au1 N3 N3 113.5(3) 5_565 . 32_455 yes
C6 N4 C6 103.4(4) . . 32_455 yes
P3 F6 P3 71.3(3) . . 24_556 yes
P3 F7 P3 62.7(3) . . 24_556 yes
Au1 C1 N2 127.4(3) . . . yes
N1 C1 N2 105.4(4) . . . yes
Au1 C1 N1 126.3(3) . . . yes
N1 C2 C3 107.0(4) . . . yes
N2 C3 C2 106.6(4) . . . yes
N1 C4 N1 116.1(4) . . 30_555 yes
N2 C5 C6 109.6(4) . . . yes
N3 C6 N4 112.9(4) . . . yes
N3 C6 C5 123.3(4) . . . yes
N4 C6 C5 123.7(4) . . . yes
C3 C2 H2 127.00 . . . no
N1 C2 H2 126.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
H4A C4 H4B 107.00 . . . no
N1 C4 H4B 108.00 . . . no
N1 C4 H4A 108.00 . . . no
N1 C4 H4A 108.00 30_555 . . no
N1 C4 H4B 108.00 30_555 . . no
N2 C5 H5A 110.00 . . . no
N2 C5 H5B 110.00 . . . no
C6 C5 H5A 110.00 . . . no
C6 C5 H5B 110.00 . . . no
H5A C5 H5B 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 -168.7(3) . . . . no
C2 N1 C1 N2 0.8(5) . . . . no
C4 N1 C1 Au1 22.8(6) . . . . no
C4 N1 C1 N2 -167.7(4) . . . . no
C1 N1 C2 C3 0.3(5) . . . . no
C4 N1 C2 C3 168.8(4) . . . . no
C1 N1 C4 N1 -105.1(5) . . . 30_555 no
C2 N1 C4 N1 88.0(6) . . . 30_555 no
C3 N2 C1 Au1 167.9(4) . . . . no
C3 N2 C1 N1 -1.5(5) . . . . no
C5 N2 C1 Au1 -9.9(6) . . . . no
C5 N2 C1 N1 -179.2(4) . . . . no
C1 N2 C3 C2 1.7(5) . . . . no
C5 N2 C3 C2 179.4(4) . . . . no
C1 N2 C5 C6 101.6(5) . . . . no
C3 N2 C5 C6 -75.9(5) . . . . no
Au1 N3 C6 N4 -176.5(3) 5_565 . . . no
Au1 N3 C6 C5 -0.2(8) 5_565 . . . no
N3 N3 C6 N4 -0.6(5) 32_455 . . . no
N3 N3 C6 C5 175.7(4) 32_455 . . . no
C6 N3 N3 Au1 -177.2(3) . . 32_455 28_555 no
C6 N3 N3 C6 0.0(4) . . 32_455 32_455 no
C6 N4 C6 N3 0.9(5) 32_455 . . . no
C6 N4 C6 C5 -175.4(5) 32_455 . . . no
N1 C2 C3 N2 -1.1(5) . . . . no
N2 C5 C6 N3 -112.7(5) . . . . no
N2 C5 C6 N4 63.2(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)
#
C2 H2 F3 0.9500 2.3900 3.278(6) 156.00 . yes
C4 H4A N4 0.9900 2.3600 3.271(6) 152.00 2_655 yes
C4 H4B F6 0.9900 2.4400 3.343(7) 152.00 . yes
C4 H4B F7 0.9900 2.5400 3.460(6) 154.00 . yes
C5 H5A F2 0.9900 2.4800 3.310(5) 141.00 . 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 0.000 0.000 0.000 225 46 ' '
2 0.000 0.500 0.250 178 45 ' '
3 0.000 0.000 0.500 225 46 ' '
4 0.000 0.500 0.750 177 45 ' '
5 0.500 0.500 0.000 225 46 ' '
6 0.500 0.500 0.500 225 46 ' '
7 0.500 1.000 0.250 177 45 ' '
8 0.500 0.000 0.750 178 45 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 8 disordered molecules of diethyl ether on special
positions which were treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON.
;


#===END
