# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zg_59_sq
_database_code_depnum_ccdc_archive 'CCDC 1944344'
loop_
_audit_author_name
_audit_author_address
'Alexander Poethig' 'Technische Universitaet Muenchen'
_audit_update_record             
;
2019-07-31 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Au N8, 2(F6 P), Cl'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C16 H16 Au Cl F12 N8 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         842.73
_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'
Cl Cl 0.1484 0.1585 ' 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           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 21/m'
_symmetry_Int_Tables_number      11

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

_cell_length_a                   11.1411(12)
_cell_length_b                   12.4837(13)
_cell_length_c                   13.0934(14)
_cell_angle_alpha                90
_cell_angle_beta                 115.066(3)
_cell_angle_gamma                90
_cell_volume                     1649.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    8945
_cell_measurement_theta_min      2.5952
_cell_measurement_theta_max      24.7228

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.194
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             804
_exptl_absorpt_coefficient_mu    4.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.4262
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Poethig
scanspeed                           1 s per frame
dx                                  50 mm
3070 frames measured in 7 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            23690
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.35
_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             3161
# number of observed reflections (> n sig(I))
_reflns_number_gt                2559
_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.,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)+(0.0428P)²+8.9041P] 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         3161
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.744
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.172

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

# 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 0.17433(4) 0.75000 0.50006(4) 1.000 0.0260(1) d STP . .
P1 P Uani -0.0364(3) 0.25000 0.0441(3) 1.000 0.0422(11) d STP . .
Cl1 Cl Uani 0.0955(3) 0.25000 0.4998(3) 1.000 0.0468(10) d STP . .
P2 P Uani 0.4193(3) 0.25000 -0.0442(3) 1.000 0.0419(11) d STP . .
N1 N Uani 0.2589(5) 0.6513(4) 0.7265(5) 1.000 0.0253(19) d . . .
F1 F Uani -0.1281(5) 0.3402(4) 0.0609(5) 1.000 0.059(2) d . . .
N2 N Uani 0.2479(6) 0.5335(5) 0.6027(5) 1.000 0.031(2) d . . .
F2 F Uani 0.0552(5) 0.1606(5) 0.0287(4) 1.000 0.067(2) d . . .
F3 F Uani 0.0532(7) 0.25000 0.1779(5) 1.000 0.053(3) d STP . .
N3 N Uani 0.1452(6) 0.5333(5) 0.3972(5) 1.000 0.034(2) d . . .
F4 F Uani -0.1271(7) 0.25000 -0.0897(6) 1.000 0.067(3) d STP . .
N4 N Uani 0.0320(6) 0.6512(5) 0.2727(5) 1.000 0.0278(19) d . . .
C1 C Uani 0.2288(11) 0.75000 0.7737(10) 1.000 0.032(4) d STP . .
C2 C Uani 0.2331(7) 0.6368(6) 0.6191(7) 1.000 0.031(3) d . . .
C3 C Uani 0.2894(7) 0.5542(6) 0.7820(7) 1.000 0.035(3) d . . .
C4 C Uani 0.2835(7) 0.4798(6) 0.7041(7) 1.000 0.038(3) d . . .
C5 C Uani 0.2493(8) 0.4859(5) 0.4999(6) 1.000 0.036(3) d . . .
C6 C Uani 0.1144(7) 0.6373(6) 0.3814(6) 1.000 0.029(3) d . . .
C7 C Uani 0.0797(8) 0.4802(6) 0.2945(7) 1.000 0.038(3) d . . .
C8 C Uani 0.0078(7) 0.5533(6) 0.2179(7) 1.000 0.033(2) d . . .
C9 C Uani -0.0438(9) 0.75000 0.2269(9) 1.000 0.027(3) d STP . .
F5 F Uani 0.5264(5) 0.3399(5) -0.0287(5) 1.000 0.068(2) d . . .
F6 F Uani 0.3107(5) 0.3407(4) -0.0612(4) 1.000 0.0564(19) d . . .
F7 F Uani 0.3759(7) 0.25000 -0.1780(6) 1.000 0.054(3) d STP . .
F8 F Uani 0.4621(7) 0.25000 0.0888(6) 1.000 0.067(3) d STP . .
H1AB H Uiso 0.28093 0.75000 0.85651 1.000 0.0390 c RUP . .
H1A H Uiso 0.13373 0.75000 0.75810 1.000 0.0390 c RUP . .
H5AB H Uiso 0.23506 0.40758 0.49997 1.000 0.0440 c RU . .
H3 H Uiso 0.31047 0.54177 0.85931 1.000 0.0430 c RU . .
H9AB H Uiso -0.07503 0.75000 0.14397 1.000 0.0320 c RUP . .
H4 H Uiso 0.30047 0.40524 0.71679 1.000 0.0450 c RU . .
H5A H Uiso 0.33702 0.49795 0.49970 1.000 0.0440 c RU . .
H7 H Uiso 0.08507 0.40597 0.28123 1.000 0.0460 c RU . .
H8 H Uiso -0.04891 0.54038 0.14088 1.000 0.0390 c RU . .
H9A H Uiso -0.12290 0.75000 0.24308 1.000 0.0320 c RUP . .


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

# 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 C2 1.998(8) . . yes
Au1 C6 1.990(7) . . yes
Au1 C2 1.998(8) . 4_565 yes
Au1 C6 1.990(7) . 4_565 yes
P1 F2 1.582(7) . 4_555 yes
P1 F3 1.607(7) . . yes
P1 F1 1.597(6) . . yes
P1 F2 1.582(7) . . yes
P1 F4 1.609(8) . . yes
P1 F1 1.597(6) . 4_555 yes
P2 F7 1.608(8) . . yes
P2 F6 1.602(6) . . yes
P2 F5 1.587(7) . . yes
P2 F8 1.599(8) . . yes
P2 F5 1.587(7) . 4_555 yes
P2 F6 1.602(6) . 4_555 yes
N1 C3 1.380(9) . . yes
N1 C1 1.479(9) . . yes
N1 C2 1.323(10) . . yes
N2 C5 1.477(10) . . yes
N2 C4 1.387(10) . . yes
N2 C2 1.329(10) . . yes
N3 C6 1.336(10) . . yes
N3 C7 1.396(10) . . yes
N3 C5 1.477(10) . . yes
N4 C6 1.338(9) . . yes
N4 C8 1.385(10) . . yes
N4 C9 1.471(9) . . yes
C3 C4 1.360(11) . . no
C7 C8 1.342(11) . . no
C1 H1AB 0.9900 . . no
C1 H1A 0.9900 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5AB 0.9900 . . no
C5 H5A 0.9900 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9900 . . no
C9 H9AB 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
C2 Au1 C6 90.0(3) . . . yes
C2 Au1 C2 90.1(3) . . 4_565 yes
C2 Au1 C6 179.6(3) . . 4_565 yes
C2 Au1 C6 179.6(4) 4_565 . . yes
C6 Au1 C6 90.0(3) . . 4_565 yes
C2 Au1 C6 90.0(3) 4_565 . 4_565 yes
F1 P1 F2 179.5(4) 4_555 . 4_555 yes
F2 P1 F4 90.2(3) . . . yes
F1 P1 F2 179.5(4) . . . yes
F1 P1 F3 89.3(3) . . . yes
F1 P1 F4 90.4(3) . . . yes
F1 P1 F1 89.7(3) . . 4_555 yes
F1 P1 F2 90.3(3) . . 4_555 yes
F2 P1 F3 90.2(3) . . . yes
F2 P1 F4 90.2(3) 4_555 . . yes
F1 P1 F2 90.3(3) 4_555 . . yes
F2 P1 F2 89.8(4) . . 4_555 yes
F3 P1 F4 179.6(5) . . . yes
F1 P1 F3 89.3(3) 4_555 . . yes
F2 P1 F3 90.2(3) 4_555 . . yes
F1 P1 F4 90.4(3) 4_555 . . yes
F5 P2 F7 90.1(3) . . . yes
F5 P2 F6 90.0(3) . . . yes
F5 P2 F8 90.0(3) . . . yes
F5 P2 F5 90.0(4) . . 4_555 yes
F5 P2 F6 179.4(4) . . 4_555 yes
F6 P2 F7 89.3(3) . . . yes
F6 P2 F8 90.6(3) . . . yes
F5 P2 F6 179.4(4) 4_555 . . yes
F6 P2 F6 89.9(3) . . 4_555 yes
F7 P2 F8 179.9(5) . . . yes
F5 P2 F7 90.1(3) 4_555 . . yes
F6 P2 F7 89.3(3) 4_555 . . yes
F5 P2 F8 90.0(3) 4_555 . . yes
F6 P2 F8 90.6(3) 4_555 . . yes
F5 P2 F6 90.0(3) 4_555 . 4_555 yes
C1 N1 C3 124.1(7) . . . yes
C2 N1 C3 109.5(6) . . . yes
C1 N1 C2 124.9(7) . . . yes
C4 N2 C5 124.7(6) . . . yes
C2 N2 C4 108.6(6) . . . yes
C2 N2 C5 126.0(6) . . . yes
C5 N3 C6 125.5(6) . . . yes
C6 N3 C7 108.5(6) . . . yes
C5 N3 C7 125.1(6) . . . yes
C6 N4 C8 109.4(6) . . . yes
C8 N4 C9 125.2(7) . . . yes
C6 N4 C9 124.0(7) . . . yes
N1 C1 N1 112.8(9) . . 4_565 yes
Au1 C2 N2 125.6(6) . . . yes
N1 C2 N2 108.6(6) . . . yes
Au1 C2 N1 125.8(5) . . . yes
N1 C3 C4 106.4(7) . . . yes
N2 C4 C3 106.9(7) . . . yes
N2 C5 N3 111.2(6) . . . yes
Au1 C6 N3 125.9(5) . . . yes
Au1 C6 N4 126.2(6) . . . yes
N3 C6 N4 107.8(6) . . . yes
N3 C7 C8 107.5(7) . . . yes
N4 C8 C7 106.8(7) . . . yes
N4 C9 N4 113.9(8) . . 4_565 yes
N1 C1 H1A 109.00 . . . no
N1 C1 H1AB 109.00 . . . no
N1 C1 H1A 109.00 4_565 . . no
H1AB C1 H1A 108.00 . . . no
N1 C1 H1AB 109.00 4_565 . . no
C4 C3 H3 127.00 . . . no
N1 C3 H3 127.00 . . . no
N2 C4 H4 127.00 . . . no
C3 C4 H4 127.00 . . . no
H5AB C5 H5A 108.00 . . . no
N2 C5 H5AB 109.00 . . . no
N2 C5 H5A 109.00 . . . no
N3 C5 H5AB 109.00 . . . no
N3 C5 H5A 109.00 . . . no
N3 C7 H7 126.00 . . . no
C8 C7 H7 126.00 . . . no
N4 C8 H8 127.00 . . . no
C7 C8 H8 127.00 . . . no
N4 C9 H9A 109.00 4_565 . . no
N4 C9 H9AB 109.00 . . . no
N4 C9 H9A 109.00 . . . no
H9AB C9 H9A 108.00 . . . no
N4 C9 H9AB 109.00 4_565 . . 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
C6 Au1 C2 N1 -163.2(8) . . . . no
C6 Au1 C2 N2 14.1(8) . . . . no
C2 Au1 C2 N1 16.4(8) 4_565 . . . no
C2 Au1 C2 N2 -166.3(8) 4_565 . . . no
C2 Au1 C6 N3 -14.0(8) . . . . no
C2 Au1 C6 N4 163.1(8) . . . . no
C6 Au1 C6 N3 166.4(8) 4_565 . . . no
C6 Au1 C6 N4 -16.5(8) 4_565 . . . no
C2 N1 C1 N1 -41.5(13) . . . 4_565 no
C3 N1 C1 N1 153.9(8) . . . 4_565 no
C1 N1 C2 Au1 10.1(12) . . . . no
C1 N1 C2 N2 -167.6(8) . . . . no
C3 N1 C2 Au1 176.6(6) . . . . no
C3 N1 C2 N2 -1.1(9) . . . . no
C1 N1 C3 C4 167.7(8) . . . . no
C2 N1 C3 C4 1.1(9) . . . . no
C4 N2 C2 Au1 -177.1(6) . . . . no
C4 N2 C2 N1 0.6(10) . . . . no
C5 N2 C2 Au1 12.6(12) . . . . no
C5 N2 C2 N1 -169.7(7) . . . . no
C2 N2 C4 C3 0.1(10) . . . . no
C5 N2 C4 C3 170.6(8) . . . . no
C2 N2 C5 N3 -42.5(11) . . . . no
C4 N2 C5 N3 148.7(7) . . . . no
C6 N3 C5 N2 42.4(11) . . . . no
C7 N3 C5 N2 -149.6(8) . . . . no
C5 N3 C6 Au1 -12.7(12) . . . . no
C5 N3 C6 N4 169.8(7) . . . . no
C7 N3 C6 Au1 177.6(6) . . . . no
C7 N3 C6 N4 0.1(10) . . . . no
C5 N3 C7 C8 -170.8(8) . . . . no
C6 N3 C7 C8 -1.1(10) . . . . no
C8 N4 C6 Au1 -176.6(6) . . . . no
C8 N4 C6 N3 1.0(10) . . . . no
C9 N4 C6 Au1 -9.7(12) . . . . no
C9 N4 C6 N3 167.9(8) . . . . no
C6 N4 C8 C7 -1.6(10) . . . . no
C9 N4 C8 C7 -168.3(8) . . . . no
C6 N4 C9 N4 41.5(12) . . . 4_565 no
C8 N4 C9 N4 -153.7(8) . . . 4_565 no
N1 C3 C4 N2 -0.7(9) . . . . no
N3 C7 C8 N4 1.6(10) . . . . 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)
#
C5 H5AB Cl1 0.9900 2.5100 3.407(7) 151.00 . yes
C4 H4 F7 0.9500 2.3200 3.213(8) 157.00 1_556 yes
C7 H7 F3 0.9500 2.3100 3.209(8) 157.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===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_berma2_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 1944345'
loop_
_audit_author_name
_audit_author_address
'Alexander Poethig' 'Technische Universitaet Muenchen'
_audit_update_record             
;
2019-07-31 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 N8, 4(C F3 O3 S), 4(C3 H7 N O)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C48 H56 F12 N12 O16 S4 '
_chemical_formula_iupac          ?
_chemical_formula_weight         1413.27
_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'
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           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                   10.2467(11)
_cell_length_b                   11.0281(14)
_cell_length_c                   13.9369(17)
_cell_angle_alpha                88.290(5)
_cell_angle_beta                 72.334(5)
_cell_angle_gamma                85.139(5)
_cell_volume                     1495.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.4109
_cell_measurement_theta_max      27.5970
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.124
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    0.273
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_T_max  0.7456

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             J. Oberkofler
scanspeed                           5 s per frame
dx                                  34 mm
6428 frames measured in 23 data sets
phi-scans with delta_phi         = 1
omega-scans with delta_omega     = 2
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 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            87869
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.48
_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             6866
# number of observed reflections (> n sig(I))
_reflns_number_gt                5550
_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)+(0.0488P)²+2.0416P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6866
_refine_ls_number_parameters     520
_refine_ls_number_restraints     348
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.073

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.33829(6) 1.28625(5) -0.13841(4) 0.02348(14) Uani 1 1 d . U . . .
F1 F 0.3219(9) 1.0655(5) -0.0741(4) 0.0537(14) Uani 0.484(9) 1 d . U P A 3
F2 F 0.2417(8) 1.2001(7) 0.0410(5) 0.0512(15) Uani 0.484(9) 1 d . U P A 3
F3 F 0.4585(9) 1.1669(7) -0.0241(6) 0.0546(15) Uani 0.484(9) 1 d . U P A 3
O1 O 0.4318(14) 1.2631(19) -0.2318(15) 0.023(2) Uani 0.484(9) 1 d . U P A 3
O2 O 0.3337(15) 1.3887(15) -0.0844(14) 0.024(2) Uani 0.484(9) 1 d . U P A 3
O3 O 0.2084(14) 1.2479(9) -0.1418(10) 0.053(2) Uani 0.484(9) 1 d . U P A 3
C17 C 0.3413(10) 1.1739(8) -0.0468(7) 0.0370(14) Uani 0.484(9) 1 d . U P A 3
O1A O 0.4594(13) 1.2559(17) -0.2278(14) 0.0213(18) Uani 0.516(9) 1 d . U P A 4
O2A O 0.3573(13) 1.4025(14) -0.0930(12) 0.0169(15) Uani 0.516(9) 1 d . U P A 4
O3A O 0.2049(12) 1.2862(8) -0.1531(8) 0.0413(16) Uani 0.516(9) 1 d . U P A 4
F1A F 0.3991(9) 1.0549(4) -0.0929(4) 0.0534(13) Uani 0.516(9) 1 d . U P A 4
F2A F 0.2991(9) 1.1724(6) 0.0351(5) 0.0585(15) Uani 0.516(9) 1 d . U P A 4
F3A F 0.5106(8) 1.1846(7) -0.0461(5) 0.0524(15) Uani 0.516(9) 1 d . U P A 4
C17A C 0.3898(10) 1.1662(8) -0.0547(7) 0.0372(13) Uani 0.516(9) 1 d . U P A 4
N1 N 0.24050(16) 0.38875(15) 0.55055(12) 0.0110(3) Uani 1 1 d . . . . .
C1 C 0.25143(19) 0.49880(18) 0.58271(15) 0.0128(4) Uani 1 1 d . . . . .
H1 H 0.2833 0.5142 0.6381 0.015 Uiso 1 1 calc R U . . .
S2 S 0.07189(5) 0.94956(5) 0.35191(4) 0.01618(12) Uani 1 1 d . . . . .
N2 N 0.21119(16) 0.58399(15) 0.52575(13) 0.0117(3) Uani 1 1 d . . . . .
C2 C 0.18997(19) 0.40201(18) 0.46767(14) 0.0111(4) Uani 1 1 d . . . . .
C18 C 0.1636(8) 0.9171(10) 0.2181(8) 0.0365(14) Uani 0.660(11) 1 d . U P B 1
F4 F 0.2140(6) 0.8013(6) 0.2060(5) 0.0437(11) Uani 0.660(11) 1 d . U P B 1
F5 F 0.0836(7) 0.9397(4) 0.1597(4) 0.0519(12) Uani 0.660(11) 1 d . U P B 1
F6 F 0.2706(6) 0.9858(5) 0.1843(3) 0.0461(11) Uani 0.660(11) 1 d . U P B 1
C18A C 0.1243(18) 0.913(2) 0.2209(17) 0.042(2) Uani 0.340(11) 1 d . U P B 2
F6A F 0.2199(12) 0.9774(10) 0.1684(7) 0.0504(19) Uani 0.340(11) 1 d . U P B 2
F5A F 0.0128(13) 0.9327(8) 0.1858(6) 0.0483(19) Uani 0.340(11) 1 d . U P B 2
F4A F 0.1598(13) 0.7940(11) 0.2069(9) 0.049(2) Uani 0.340(11) 1 d . U P B 2
O6 O -0.03586(18) 0.86794(16) 0.38254(16) 0.0342(4) Uani 1 1 d . . . . .
N6 N 0.54483(19) 0.60318(16) 0.79423(13) 0.0176(4) Uani 1 1 d . . . . .
C6 C 0.1207(2) 0.57430(18) 0.37511(15) 0.0145(4) Uani 1 1 d . . . . .
H6 H 0.1074 0.6594 0.3649 0.017 Uiso 1 1 calc R U . . .
C7 C 0.17107(19) 0.52685(18) 0.45165(15) 0.0123(4) Uani 1 1 d . . . . .
O7 O 0.14313(19) 0.65207(17) 0.76357(13) 0.0327(4) Uani 1 1 d . . . . .
C8 C 0.2063(2) 0.71464(18) 0.54105(16) 0.0144(4) Uani 1 1 d . . . . .
H8A H 0.1487 0.7358 0.6104 0.017 Uiso 1 1 calc R U . . .
H8B H 0.1648 0.7591 0.4933 0.017 Uiso 1 1 calc R U . . .
O8 O 0.49861(15) 0.54320(14) 0.65286(11) 0.0182(3) Uani 1 1 d . . . . .
C16 C 0.70999(19) 0.72425(17) 0.40995(15) 0.0118(4) Uani 1 1 d . . . . .
H16A H 0.7680 0.7901 0.4139 0.014 Uiso 1 1 calc R U . . .
H16B H 0.7164 0.7134 0.3384 0.014 Uiso 1 1 calc R U . . .
C15 C 0.5209(2) 0.84577(17) 0.54341(14) 0.0117(4) Uani 1 1 d . . . . .
N5 N 0.1205(2) 0.6921(2) 0.92712(17) 0.0367(6) Uani 1 1 d . . . . .
O5 O 0.18302(17) 0.91847(16) 0.39292(13) 0.0283(4) Uani 1 1 d . . . . .
C5 C 0.0911(2) 0.4896(2) 0.31467(16) 0.0170(4) Uani 1 1 d . . . . .
H5 H 0.0576 0.5176 0.2608 0.020 Uiso 1 1 calc R U . . .
C24 C 0.5990(3) 0.5679(2) 0.87731(17) 0.0250(5) Uani 1 1 d . . . . .
H24A H 0.6281 0.4808 0.8730 0.037 Uiso 1 1 calc R U . . .
H24B H 0.5274 0.5850 0.9414 0.037 Uiso 1 1 calc R U . . .
H24C H 0.6779 0.6144 0.8734 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4912(3) 0.7284(2) 0.79250(19) 0.0290(5) Uani 1 1 d . . . . .
H23A H 0.4489 0.7398 0.7382 0.044 Uiso 1 1 calc R U . . .
H23B H 0.5662 0.7818 0.7810 0.044 Uiso 1 1 calc R U . . .
H23C H 0.4221 0.7484 0.8571 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5417(2) 0.52271(19) 0.72682(15) 0.0157(4) Uani 1 1 d . . . . .
H22 H 0.5755 0.4415 0.7355 0.019 Uiso 1 1 calc R U . . .
C21 C 0.1348(5) 0.6451(4) 1.0231(3) 0.0738(14) Uani 1 1 d . . . . .
H21A H 0.1550 0.5566 1.0189 0.111 Uiso 1 1 calc R U . . .
H21B H 0.0490 0.6647 1.0770 0.111 Uiso 1 1 calc R U . . .
H21C H 0.2100 0.6825 1.0378 0.111 Uiso 1 1 calc R U . . .
C20 C 0.0800(4) 0.8197(3) 0.9220(3) 0.0514(9) Uani 1 1 d . . . . .
H20A H 0.0515 0.8360 0.8615 0.077 Uiso 1 1 calc R U . . .
H20B H 0.1577 0.8672 0.9192 0.077 Uiso 1 1 calc R U . . .
H20C H 0.0031 0.8428 0.9818 0.077 Uiso 1 1 calc R U . . .
C19 C 0.1475(3) 0.6204(3) 0.8479(2) 0.0341(6) Uani 1 1 d . . . . .
H19 H 0.1725 0.5369 0.8570 0.041 Uiso 1 1 calc R U . . .
N3 N 0.34615(16) 0.75037(14) 0.52485(12) 0.0109(3) Uani 1 1 d . . . . .
C3 C 0.1577(2) 0.31711(18) 0.40813(15) 0.0135(4) Uani 1 1 d . . . . .
H3 H 0.1683 0.2321 0.4199 0.016 Uiso 1 1 calc R U . . .
C4 C 0.1093(2) 0.36378(19) 0.33080(15) 0.0161(4) Uani 1 1 d . . . . .
H4 H 0.0879 0.3091 0.2874 0.019 Uiso 1 1 calc R U . . .
O4 O 0.02832(17) 1.07663(14) 0.35212(14) 0.0264(4) Uani 1 1 d . . . . .
N4 N 0.56780(17) 0.75770(14) 0.46794(12) 0.0108(3) Uani 1 1 d . . . . .
C10 C 0.3790(2) 0.84151(17) 0.57906(15) 0.0118(4) Uani 1 1 d . . . . .
C9 C 0.4608(2) 0.70305(17) 0.45912(15) 0.0119(4) Uani 1 1 d . . . . .
H9 H 0.4659 0.6399 0.4129 0.014 Uiso 1 1 calc R U . . .
C11 C 0.2958(2) 0.91900(18) 0.65409(15) 0.0145(4) Uani 1 1 d . . . . .
H11 H 0.1987 0.9169 0.6773 0.017 Uiso 1 1 calc R U . . .
C14 C 0.5893(2) 0.92767(17) 0.58100(15) 0.0136(4) Uani 1 1 d . . . . .
H14 H 0.6861 0.9316 0.5559 0.016 Uiso 1 1 calc R U . . .
C13 C 0.5074(2) 1.00315(18) 0.65733(16) 0.0154(4) Uani 1 1 d . . . . .
H13 H 0.5496 1.0591 0.6867 0.019 Uiso 1 1 calc R U . . .
C12 C 0.3638(2) 0.99935(18) 0.69264(15) 0.0159(4) Uani 1 1 d . . . . .
H12 H 0.3118 1.0536 0.7446 0.019 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.366(18) . ?
S1 O1 1.378(18) . ?
S1 O3A 1.442(11) . ?
S1 O3 1.444(14) . ?
S1 O1A 1.490(16) . ?
S1 O2A 1.500(15) . ?
S1 C17 1.757(9) . ?
S1 C17A 1.885(9) . ?
F1 C17 1.314(10) . ?
F2 C17 1.355(10) . ?
F3 C17 1.327(11) . ?
F1A C17A 1.337(9) . ?
F2A C17A 1.313(10) . ?
F3A C17A 1.312(10) . ?
N1 C1 1.331(2) . ?
N1 C2 1.401(2) . ?
N1 C16 1.461(2) 2_666 ?
C1 N2 1.331(3) . ?
C1 H1 0.9500 . ?
S2 O4 1.4341(16) . ?
S2 O5 1.4347(16) . ?
S2 O6 1.4391(17) . ?
S2 C18A 1.79(2) . ?
S2 C18 1.846(10) . ?
N2 C7 1.405(2) . ?
N2 C8 1.457(2) . ?
C2 C3 1.393(3) . ?
C2 C7 1.395(3) . ?
C18 F5 1.325(9) . ?
C18 F4 1.332(11) . ?
C18 F6 1.343(9) . ?
C18A F6A 1.28(2) . ?
C18A F4A 1.34(2) . ?
C18A F5A 1.37(2) . ?
N6 C22 1.321(3) . ?
N6 C23 1.444(3) . ?
N6 C24 1.458(3) . ?
C6 C5 1.387(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
O7 C19 1.228(3) . ?
C8 N3 1.468(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O8 C22 1.246(2) . ?
C16 N4 1.457(2) . ?
C16 N1 1.461(2) 2_666 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15 C10 1.392(3) . ?
C15 C14 1.393(3) . ?
C15 N4 1.398(2) . ?
N5 C19 1.324(3) . ?
N5 C20 1.439(4) . ?
N5 C21 1.465(4) . ?
C5 C4 1.405(3) . ?
C5 H5 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19 0.9500 . ?
N3 C9 1.328(3) . ?
N3 C10 1.397(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
N4 C9 1.334(2) . ?
C10 C11 1.393(3) . ?
C9 H9 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C14 C13 1.386(3) . ?
C14 H14 0.9500 . ?
C13 C12 1.407(3) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 123.3(10) . . ?
O2 S1 O3 116.8(8) . . ?
O1 S1 O3 107.0(9) . . ?
O3A S1 O1A 116.6(7) . . ?
O3A S1 O2A 112.5(7) . . ?
O1A S1 O2A 109.2(8) . . ?
O2 S1 C17 100.3(8) . . ?
O1 S1 C17 114.9(9) . . ?
O3 S1 C17 89.3(6) . . ?
O3A S1 C17A 118.9(5) . . ?
O1A S1 C17A 94.7(7) . . ?
O2A S1 C17A 102.9(7) . . ?
F1 C17 F3 108.5(8) . . ?
F1 C17 F2 106.7(7) . . ?
F3 C17 F2 105.4(7) . . ?
F1 C17 S1 112.8(6) . . ?
F3 C17 S1 111.8(6) . . ?
F2 C17 S1 111.2(6) . . ?
F3A C17A F2A 108.6(8) . . ?
F3A C17A F1A 107.4(7) . . ?
F2A C17A F1A 110.1(7) . . ?
F3A C17A S1 110.2(6) . . ?
F2A C17A S1 109.1(6) . . ?
F1A C17A S1 111.3(6) . . ?
C1 N1 C2 108.75(16) . . ?
C1 N1 C16 123.64(16) . 2_666 ?
C2 N1 C16 127.24(16) . 2_666 ?
N2 C1 N1 109.98(17) . . ?
N2 C1 H1 125.0 . . ?
N1 C1 H1 125.0 . . ?
O4 S2 O5 115.68(11) . . ?
O4 S2 O6 116.02(10) . . ?
O5 S2 O6 113.50(11) . . ?
O4 S2 C18A 102.4(7) . . ?
O5 S2 C18A 110.0(6) . . ?
O6 S2 C18A 96.5(7) . . ?
O4 S2 C18 103.7(3) . . ?
O5 S2 C18 98.8(3) . . ?
O6 S2 C18 106.6(3) . . ?
C1 N2 C7 108.75(16) . . ?
C1 N2 C8 124.84(17) . . ?
C7 N2 C8 126.38(16) . . ?
C3 C2 C7 121.66(18) . . ?
C3 C2 N1 131.94(18) . . ?
C7 C2 N1 106.38(16) . . ?
F5 C18 F4 108.5(7) . . ?
F5 C18 F6 107.4(8) . . ?
F4 C18 F6 107.0(5) . . ?
F5 C18 S2 112.4(5) . . ?
F4 C18 S2 110.8(7) . . ?
F6 C18 S2 110.6(6) . . ?
F6A C18A F4A 111.5(13) . . ?
F6A C18A F5A 108.9(17) . . ?
F4A C18A F5A 103.6(15) . . ?
F6A C18A S2 112.8(15) . . ?
F4A C18A S2 110.7(15) . . ?
F5A C18A S2 108.9(11) . . ?
C22 N6 C23 122.62(18) . . ?
C22 N6 C24 120.96(19) . . ?
C23 N6 C24 116.39(18) . . ?
C5 C6 C7 115.85(18) . . ?
C5 C6 H6 122.1 . . ?
C7 C6 H6 122.1 . . ?
C6 C7 C2 122.44(18) . . ?
C6 C7 N2 131.42(18) . . ?
C2 C7 N2 106.14(16) . . ?
N2 C8 N3 109.38(15) . . ?
N2 C8 H8A 109.8 . . ?
N3 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
N3 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N4 C16 N1 109.96(15) . 2_666 ?
N4 C16 H16A 109.7 . . ?
N1 C16 H16A 109.7 2_666 . ?
N4 C16 H16B 109.7 . . ?
N1 C16 H16B 109.7 2_666 . ?
H16A C16 H16B 108.2 . . ?
C10 C15 C14 122.05(18) . . ?
C10 C15 N4 105.91(16) . . ?
C14 C15 N4 132.02(18) . . ?
C19 N5 C20 121.7(2) . . ?
C19 N5 C21 121.1(3) . . ?
C20 N5 C21 117.2(3) . . ?
C6 C5 C4 121.95(19) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C22 N6 126.2(2) . . ?
O8 C22 H22 116.9 . . ?
N6 C22 H22 116.9 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C19 N5 125.9(3) . . ?
O7 C19 H19 117.1 . . ?
N5 C19 H19 117.1 . . ?
C9 N3 C10 108.87(16) . . ?
C9 N3 C8 127.07(16) . . ?
C10 N3 C8 124.06(16) . . ?
C4 C3 C2 116.18(18) . . ?
C4 C3 H3 121.9 . . ?
C2 C3 H3 121.9 . . ?
C3 C4 C5 121.91(19) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C9 N4 C15 109.05(16) . . ?
C9 N4 C16 123.94(16) . . ?
C15 N4 C16 126.95(16) . . ?
C15 C10 C11 122.40(18) . . ?
C15 C10 N3 106.59(17) . . ?
C11 C10 N3 131.00(18) . . ?
N3 C9 N4 109.57(17) . . ?
N3 C9 H9 125.2 . . ?
N4 C9 H9 125.2 . . ?
C12 C11 C10 115.64(19) . . ?
C12 C11 H11 122.2 . . ?
C10 C11 H11 122.2 . . ?
C13 C14 C15 115.82(19) . . ?
C13 C14 H14 122.1 . . ?
C15 C14 H14 122.1 . . ?
C14 C13 C12 121.99(19) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C11 C12 C13 122.07(19) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?

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
O2 S1 C17 F1 168.9(8) . . . . ?
O1 S1 C17 F1 -56.7(10) . . . . ?
O3 S1 C17 F1 51.7(8) . . . . ?
O2 S1 C17 F3 -68.5(9) . . . . ?
O1 S1 C17 F3 65.9(11) . . . . ?
O3 S1 C17 F3 174.4(8) . . . . ?
O2 S1 C17 F2 49.0(9) . . . . ?
O1 S1 C17 F2 -176.6(9) . . . . ?
O3 S1 C17 F2 -68.1(8) . . . . ?
O3A S1 C17A F3A -176.6(6) . . . . ?
O1A S1 C17A F3A 59.4(9) . . . . ?
O2A S1 C17A F3A -51.5(8) . . . . ?
O3A S1 C17A F2A -57.4(8) . . . . ?
O1A S1 C17A F2A 178.6(9) . . . . ?
O2A S1 C17A F2A 67.7(8) . . . . ?
O3A S1 C17A F1A 64.3(8) . . . . ?
O1A S1 C17A F1A -59.7(9) . . . . ?
O2A S1 C17A F1A -170.6(7) . . . . ?
C2 N1 C1 N2 -0.1(2) . . . . ?
C16 N1 C1 N2 173.29(17) 2_666 . . . ?
N1 C1 N2 C7 0.1(2) . . . . ?
N1 C1 N2 C8 178.35(17) . . . . ?
C1 N1 C2 C3 -178.6(2) . . . . ?
C16 N1 C2 C3 8.3(3) 2_666 . . . ?
C1 N1 C2 C7 0.0(2) . . . . ?
C16 N1 C2 C7 -173.04(17) 2_666 . . . ?
O4 S2 C18 F5 -60.0(6) . . . . ?
O5 S2 C18 F5 -179.3(6) . . . . ?
O6 S2 C18 F5 62.9(7) . . . . ?
O4 S2 C18 F4 178.4(4) . . . . ?
O5 S2 C18 F4 59.1(5) . . . . ?
O6 S2 C18 F4 -58.7(5) . . . . ?
O4 S2 C18 F6 59.9(6) . . . . ?
O5 S2 C18 F6 -59.3(6) . . . . ?
O6 S2 C18 F6 -177.1(5) . . . . ?
O4 S2 C18A F6A 58.7(13) . . . . ?
O5 S2 C18A F6A -64.9(15) . . . . ?
O6 S2 C18A F6A 177.2(12) . . . . ?
O4 S2 C18A F4A -175.6(9) . . . . ?
O5 S2 C18A F4A 60.9(12) . . . . ?
O6 S2 C18A F4A -57.1(11) . . . . ?
O4 S2 C18A F5A -62.3(13) . . . . ?
O5 S2 C18A F5A 174.1(10) . . . . ?
O6 S2 C18A F5A 56.2(13) . . . . ?
C5 C6 C7 C2 -0.5(3) . . . . ?
C5 C6 C7 N2 -180.0(2) . . . . ?
C3 C2 C7 C6 -0.8(3) . . . . ?
N1 C2 C7 C6 -179.59(18) . . . . ?
C3 C2 C7 N2 178.86(18) . . . . ?
N1 C2 C7 N2 0.0(2) . . . . ?
C1 N2 C7 C6 179.5(2) . . . . ?
C8 N2 C7 C6 1.3(3) . . . . ?
C1 N2 C7 C2 -0.1(2) . . . . ?
C8 N2 C7 C2 -178.29(18) . . . . ?
C1 N2 C8 N3 64.8(2) . . . . ?
C7 N2 C8 N3 -117.3(2) . . . . ?
C7 C6 C5 C4 0.8(3) . . . . ?
C23 N6 C22 O8 2.8(3) . . . . ?
C24 N6 C22 O8 -179.5(2) . . . . ?
C20 N5 C19 O7 0.8(5) . . . . ?
C21 N5 C19 O7 -177.4(3) . . . . ?
N2 C8 N3 C9 34.5(3) . . . . ?
N2 C8 N3 C10 -144.81(17) . . . . ?
C7 C2 C3 C4 1.6(3) . . . . ?
N1 C2 C3 C4 -179.91(19) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C10 C15 N4 C9 -0.4(2) . . . . ?
C14 C15 N4 C9 -179.3(2) . . . . ?
C10 C15 N4 C16 -177.72(17) . . . . ?
C14 C15 N4 C16 3.5(3) . . . . ?
N1 C16 N4 C9 -75.5(2) 2_666 . . . ?
N1 C16 N4 C15 101.4(2) 2_666 . . . ?
C14 C15 C10 C11 0.4(3) . . . . ?
N4 C15 C10 C11 -178.61(17) . . . . ?
C14 C15 C10 N3 179.72(17) . . . . ?
N4 C15 C10 N3 0.8(2) . . . . ?
C9 N3 C10 C15 -0.8(2) . . . . ?
C8 N3 C10 C15 178.58(17) . . . . ?
C9 N3 C10 C11 178.5(2) . . . . ?
C8 N3 C10 C11 -2.1(3) . . . . ?
C10 N3 C9 N4 0.6(2) . . . . ?
C8 N3 C9 N4 -178.82(17) . . . . ?
C15 N4 C9 N3 -0.1(2) . . . . ?
C16 N4 C9 N3 177.31(16) . . . . ?
C15 C10 C11 C12 -1.2(3) . . . . ?
N3 C10 C11 C12 179.55(19) . . . . ?
C10 C15 C14 C13 1.1(3) . . . . ?
N4 C15 C14 C13 179.76(19) . . . . ?
C15 C14 C13 C12 -1.6(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C14 C13 C12 C11 0.8(3) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_berma10_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 1944347'
loop_
_audit_author_name
_audit_author_address
'Alexander Poethig' 'Technische Universitaet Muenchen'
_audit_update_record             
;
2019-07-31 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     'C68 H48 N16 F12 O12 S4'
_chemical_formula_sum            'C82.49 H70.30 Ag4 F12 N23.43 O12 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         2369.71
_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           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                   11.7540(8)
_cell_length_b                   14.5132(10)
_cell_length_c                   15.3083(11)
_cell_angle_alpha                66.978(2)
_cell_angle_beta                 88.564(2)
_cell_angle_gamma                72.316(2)
_cell_volume                     2276.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    119
_cell_measurement_reflns_used    9818
_cell_measurement_theta_min      2.6978
_cell_measurement_theta_max      30.8247
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear orange'

_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.084
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1185
_exptl_absorpt_coefficient_mu    1.038
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_T_max  0.7462

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             J. Oberkofler
scanspeed                           5 s per frame
dx                                  42 mm
2038 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      119
_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 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            68072
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.68
_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             8642
# number of observed reflections (> n sig(I))
_reflns_number_gt                7693
_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)+(0.0268P)²+6.8323P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8642
_refine_ls_number_parameters     737
_refine_ls_number_restraints     348
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.089

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.01163(2) 0.05445(2) 0.34371(2) 0.01325(6) Uani 1 1 d . . . . .
N1 N 1.2739(2) -0.07355(19) 0.34123(18) 0.0135(5) Uani 1 1 d . . . . .
O1 O 0.9560(3) 0.3236(2) 0.8042(2) 0.0458(7) Uani 1 1 d . . . . .
S1 S 0.89563(8) 0.41581(7) 0.82174(6) 0.02620(19) Uani 1 1 d . . . . .
C1 C 1.1593(3) -0.0741(2) 0.3498(2) 0.0130(6) Uani 1 1 d . . . . .
Ag2 Ag 0.88676(2) -0.07382(2) 0.48818(2) 0.01292(6) Uani 1 1 d . . . . .
C2 C 1.3428(3) -0.1563(2) 0.3172(2) 0.0156(6) Uani 1 1 d . . . . .
N2 N 1.1543(2) -0.15773(19) 0.33280(18) 0.0135(5) Uani 1 1 d . . . . .
O2 O 0.9739(3) 0.4650(2) 0.84363(19) 0.0405(7) Uani 1 1 d . . . . .
N3 N 1.0456(2) -0.26032(19) 0.44249(18) 0.0135(5) Uani 1 1 d . . . . .
C3 C 1.4608(3) -0.1843(3) 0.2956(2) 0.0217(7) Uani 1 1 d . . . . .
H3 H 1.5131 -0.1463 0.2974 0.026 Uiso 1 1 calc R U . . .
O3 O 0.7917(3) 0.4857(2) 0.7562(2) 0.0425(7) Uani 1 1 d . . . . .
N4 N 1.0322(2) -0.31236(19) 0.59407(18) 0.0126(5) Uani 1 1 d . . . . .
C4 C 1.4979(3) -0.2704(3) 0.2712(3) 0.0262(8) Uani 1 1 d . . . . .
H4 H 1.5787 -0.2937 0.2583 0.031 Uiso 1 1 calc R U . . .
C16 C 1.0166(3) -0.3082(2) 0.6875(2) 0.0144(6) Uani 1 1 d . . . . .
H16A H 0.9431 -0.2498 0.6826 0.017 Uiso 1 1 calc R U . . .
H16B H 1.0064 -0.3751 0.7331 0.017 Uiso 1 1 calc R U . . .
C15 C 1.0868(3) -0.4041(2) 0.5785(2) 0.0153(6) Uani 1 1 d . U . . .
C14 C 1.1216(3) -0.5107(2) 0.6388(2) 0.0202(7) Uani 1 1 d . U . . .
H14 H 1.1147 -0.5339 0.7053 0.024 Uiso 1 1 calc R U . . .
C13 C 1.1670(3) -0.5814(3) 0.5966(3) 0.0254(7) Uani 1 1 d . U . . .
H13 H 1.1929 -0.6551 0.6353 0.030 Uiso 1 1 calc R U . . .
C17 C 1.1323(3) -0.1960(2) 0.6980(2) 0.0133(6) Uani 1 1 d . . . . .
N5 N 1.1196(2) -0.29219(19) 0.72334(17) 0.0131(5) Uani 1 1 d . . . . .
C5 C 1.4197(3) -0.3240(3) 0.2650(3) 0.0251(7) Uani 1 1 d . . . . .
H5 H 1.4483 -0.3821 0.2471 0.030 Uiso 1 1 calc R U . . .
N6 N 1.2452(2) -0.21392(19) 0.73373(18) 0.0137(5) Uani 1 1 d . . . . .
C6 C 1.3019(3) -0.2946(3) 0.2842(2) 0.0213(7) Uani 1 1 d . . . . .
H6 H 1.2483 -0.3302 0.2790 0.026 Uiso 1 1 calc R U . . .
N7 N 1.3487(2) -0.10633(19) 0.62126(18) 0.0134(5) Uani 1 1 d . . . . .
C7 C 1.2655(3) -0.2103(2) 0.3118(2) 0.0147(6) Uani 1 1 d . . . . .
C8 C 1.0473(3) -0.1911(2) 0.3434(2) 0.0143(6) Uani 1 1 d . . . . .
H8A H 0.9745 -0.1282 0.3232 0.017 Uiso 1 1 calc R U . . .
H8AB H 1.0469 -0.2289 0.3019 0.017 Uiso 1 1 calc R U . . .
N8 N 1.3576(2) -0.04841(19) 0.46835(18) 0.0127(5) Uani 1 1 d . . . . .
C9 C 1.0065(2) -0.2251(2) 0.5111(2) 0.0131(6) Uani 1 1 d . . . . .
N9 N 0.7031(3) 0.2858(3) 0.4478(2) 0.0308(7) Uani 1 1 d . . . . .
C20 C 1.3595(3) -0.5379(3) 0.8769(2) 0.0211(5) Uani 1 1 d . U . . .
H20 H 1.3805 -0.6124 0.9097 0.025 Uiso 1 1 calc R U . . .
C24 C 1.2990(3) -0.1302(2) 0.7132(2) 0.0147(6) Uani 1 1 d . . . . .
H24A H 1.3637 -0.1525 0.7645 0.018 Uiso 1 1 calc R U . . .
H24B H 1.2373 -0.0657 0.7123 0.018 Uiso 1 1 calc R U . . .
C23 C 1.3038(3) -0.3225(2) 0.7839(2) 0.0158(4) Uani 1 1 d . U . . .
C22 C 1.4157(3) -0.3791(2) 0.8372(2) 0.0191(5) Uani 1 1 d . U . . .
H22 H 1.4709 -0.3450 0.8425 0.023 Uiso 1 1 calc R U . . .
C21 C 1.4421(3) -0.4878(3) 0.8821(2) 0.0218(5) Uani 1 1 d . U . . .
H21 H 1.5185 -0.5294 0.9173 0.026 Uiso 1 1 calc R U . . .
C25 C 1.2820(3) -0.0432(2) 0.5361(2) 0.0127(6) Uani 1 1 d . . . . .
C26 C 1.4682(3) -0.1516(2) 0.6087(2) 0.0151(6) Uani 1 1 d . . . . .
C27 C 1.5698(3) -0.2185(2) 0.6730(2) 0.0194(7) Uani 1 1 d . . . . .
H27 H 1.5665 -0.2439 0.7401 0.023 Uiso 1 1 calc R U . . .
C28 C 1.6755(3) -0.2457(3) 0.6338(3) 0.0224(7) Uani 1 1 d . . . . .
H28 H 1.7462 -0.2930 0.6752 0.027 Uiso 1 1 calc R U . . .
C32 C 1.3196(3) -0.0033(2) 0.3663(2) 0.0138(6) Uani 1 1 d . . . . .
H32A H 1.2561 0.0659 0.3485 0.017 Uiso 1 1 calc R U . . .
H32B H 1.3885 0.0085 0.3301 0.017 Uiso 1 1 calc R U . . .
C31 C 1.4738(3) -0.1141(2) 0.5107(2) 0.0146(6) Uani 1 1 d . . . . .
C30 C 1.5810(3) -0.1382(2) 0.4710(2) 0.0168(6) Uani 1 1 d . . . . .
H30 H 1.5849 -0.1100 0.4040 0.020 Uiso 1 1 calc R U . . .
C29 C 1.6817(3) -0.2058(2) 0.5351(3) 0.0203(7) Uani 1 1 d . . . . .
H29 H 1.7567 -0.2255 0.5114 0.024 Uiso 1 1 calc R U . . .
C33 C 0.8267(9) 0.3661(9) 0.9342(9) 0.0508(8) Uani 0.591(10) 1 d D U P A 3
F1 F 0.7555(6) 0.4501(6) 0.9490(4) 0.0509(9) Uani 0.591(10) 1 d D U P A 3
F2 F 0.7573(7) 0.3160(7) 0.9167(4) 0.0499(9) Uani 0.591(10) 1 d D U P A 3
F3 F 0.9067(6) 0.3092(6) 1.0106(4) 0.0555(9) Uani 0.591(10) 1 d D U P A 3
C33A C 0.8415(12) 0.3565(13) 0.9326(12) 0.0510(8) Uani 0.409(10) 1 d D U P A 4
F1A F 0.7946(10) 0.4185(8) 0.9777(6) 0.0528(9) Uani 0.409(10) 1 d D U P A 4
F2A F 0.7629(11) 0.3052(10) 0.9423(6) 0.0501(10) Uani 0.409(10) 1 d D U P A 4
F3A F 0.9363(8) 0.2748(8) 0.9927(6) 0.0535(10) Uani 0.409(10) 1 d D U P A 4
C35 C 0.6074(3) 0.3365(3) 0.4423(3) 0.0260(8) Uani 1 1 d . . . . .
C36 C 0.4821(4) 0.4002(3) 0.4372(4) 0.0510(12) Uani 1 1 d . . . . .
H36A H 0.4353 0.4044 0.3829 0.076 Uiso 1 1 calc R U . . .
H36B H 0.4786 0.4714 0.4290 0.076 Uiso 1 1 calc R U . . .
H36C H 0.4486 0.3672 0.4963 0.076 Uiso 1 1 calc R U . . .
C37 C 0.1435(3) 0.2642(3) 1.1314(3) 0.0258(8) Uani 1 1 d . . . . .
C38 C 0.1501(4) 0.3592(3) 1.0524(3) 0.0378(9) Uani 1 1 d . . . . .
H38A H 0.1246 0.3591 0.9920 0.057 Uiso 1 1 calc R U . . .
H38B H 0.2330 0.3606 1.0521 0.057 Uiso 1 1 calc R U . . .
H38C H 0.0973 0.4217 1.0600 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2444(6) 0.1689(5) 0.8442(4) 0.0659(16) Uani 0.906(3) 1 d . U P . .
H40A H 0.3271 0.1437 0.8738 0.099 Uiso 0.906(3) 1 calc R U P . .
H40B H 0.1952 0.1351 0.8906 0.099 Uiso 0.906(3) 1 calc R U P . .
H40C H 0.2119 0.2457 0.8237 0.099 Uiso 0.906(3) 1 calc R U P . .
N11 N 0.2398(3) 0.1277(3) 0.6959(3) 0.0282(8) Uani 0.906(3) 1 d . U P . .
C39 C 0.2430(4) 0.1419(3) 0.7596(3) 0.0310(9) Uani 0.906(3) 1 d . U P . .
C41 C 1.0215(5) 0.0326(5) 1.1174(4) 0.0528(11) Uani 0.906(3) 1 d . U P . .
N12 N 0.9422(4) 0.0298(4) 1.1597(3) 0.0518(11) Uani 0.906(3) 1 d . U P . .
C42 C 1.1292(6) 0.0335(6) 1.0683(5) 0.0749(15) Uani 0.906(3) 1 d . U P . .
H42A H 1.1075 0.0882 1.0032 0.112 Uiso 0.906(3) 1 calc R U P . .
H42B H 1.1669 -0.0356 1.0660 0.112 Uiso 0.906(3) 1 calc R U P . .
H42C H 1.1856 0.0485 1.1028 0.112 Uiso 0.906(3) 1 calc R U P . .
N10 N 0.1379(3) 0.1914(3) 1.1934(2) 0.0244(7) Uani 0.906(3) 1 d . . P . .
C10 C 1.0952(3) -0.3705(2) 0.4812(2) 0.0155(6) Uani 1 1 d . U . . .
C11 C 1.1389(3) -0.4412(3) 0.4385(2) 0.0147(7) Uani 0.906(3) 1 d . U P . .
H11 H 1.1434 -0.4179 0.3716 0.018 Uiso 0.906(3) 1 calc R U P . .
C12 C 1.1753(3) -0.5469(3) 0.4984(3) 0.0194(7) Uani 0.906(3) 1 d . U P . .
H12 H 1.2070 -0.5977 0.4722 0.023 Uiso 0.906(3) 1 calc R U P . .
C18 C 1.2226(3) -0.3727(3) 0.7779(2) 0.0132(5) Uani 0.906(3) 1 d . U P . .
C19 C 1.2476(3) -0.4811(3) 0.8251(2) 0.0158(5) Uani 0.906(3) 1 d . U P . .
H19 H 1.1908 -0.5147 0.8221 0.019 Uiso 0.906(3) 1 calc R U P . .
F4 F 0.6767(3) 0.1114(3) 1.0765(2) 0.0457(7) Uani 0.906(3) 1 d D U P B 1
F5 F 0.5603(3) 0.2206(3) 0.9500(2) 0.0565(7) Uani 0.906(3) 1 d D U P B 1
F6 F 0.5887(3) 0.0560(3) 0.9959(2) 0.0512(6) Uani 0.906(3) 1 d D U P B 1
C34 C 0.5749(5) 0.1307(4) 1.0276(4) 0.0453(6) Uani 0.906(3) 1 d D U P B 1
O4 O 0.4440(6) 0.2384(4) 1.1107(5) 0.0351(9) Uani 0.906(3) 1 d D U P B 1
O5 O 0.4855(3) 0.0510(4) 1.1826(3) 0.0593(11) Uani 0.906(3) 1 d D U P B 1
O6 O 0.3501(3) 0.1577(3) 1.0356(3) 0.0433(8) Uani 0.906(3) 1 d D U P B 1
F4A F 0.684(3) 0.118(3) 1.052(2) 0.0486(10) Uani 0.094(3) 1 d D U P B 2
F5A F 0.539(2) 0.165(2) 0.9419(17) 0.0493(10) Uani 0.094(3) 1 d D U P B 2
F6A F 0.609(2) 0.008(2) 1.052(2) 0.0463(11) Uani 0.094(3) 1 d D U P B 2
C34A C 0.577(3) 0.113(2) 1.035(2) 0.0476(7) Uani 0.094(3) 1 d D U P B 2
O4A O 0.440(6) 0.235(4) 1.102(5) 0.0349(18) Uani 0.094(3) 1 d D U P B 2
O5A O 0.526(3) 0.052(4) 1.207(2) 0.057(2) Uani 0.094(3) 1 d D U P B 2
O6A O 0.365(3) 0.106(3) 1.083(3) 0.0492(14) Uani 0.094(3) 1 d D U P B 2
S2 S 0.44932(8) 0.14352(7) 1.09827(6) 0.02476(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C17 2.099(3) 2_756 ?
Ag1 C1 2.100(3) . ?
Ag1 Ag2 2.9645(3) . ?
Ag1 Ag2 3.0087(4) 2_756 ?
N1 C1 1.352(4) . ?
N1 C2 1.405(4) . ?
N1 C32 1.458(4) . ?
O1 S1 1.436(3) . ?
S1 O3 1.428(3) . ?
S1 O2 1.439(3) . ?
S1 C33A 1.778(18) . ?
S1 C33 1.859(12) . ?
C1 N2 1.354(4) . ?
Ag2 C25 2.110(3) 2_756 ?
Ag2 C9 2.114(3) . ?
Ag2 Ag1 3.0087(4) 2_756 ?
C2 C7 1.391(4) . ?
C2 C3 1.392(4) . ?
N2 C7 1.399(4) . ?
N2 C8 1.463(4) . ?
N3 C9 1.353(4) . ?
N3 C10 1.399(4) . ?
N3 C8 1.459(4) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
N4 C9 1.355(4) . ?
N4 C15 1.401(4) . ?
N4 C16 1.460(4) . ?
C4 C5 1.399(5) . ?
C4 H4 0.9500 . ?
C16 N5 1.457(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15 C10 1.387(4) . ?
C15 C14 1.389(4) . ?
C14 C13 1.387(5) . ?
C14 H14 0.9500 . ?
C13 C12 1.398(5) . ?
C13 H13 0.9500 . ?
C17 N5 1.350(4) . ?
C17 N6 1.358(4) . ?
C17 Ag1 2.099(3) 2_756 ?
N5 C18 1.398(4) . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
N6 C23 1.403(4) . ?
N6 C24 1.461(4) . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
N7 C25 1.355(4) . ?
N7 C26 1.402(4) . ?
N7 C24 1.464(4) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
N8 C25 1.358(4) . ?
N8 C31 1.402(4) . ?
N8 C32 1.458(4) . ?
N9 C35 1.126(5) . ?
C20 C19 1.386(5) . ?
C20 C21 1.398(5) . ?
C20 H20 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 C18 1.389(4) . ?
C23 C22 1.394(4) . ?
C22 C21 1.386(5) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C25 Ag2 2.110(3) 2_756 ?
C26 C31 1.389(4) . ?
C26 C27 1.394(4) . ?
C27 C28 1.382(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(5) . ?
C28 H28 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 C30 1.392(4) . ?
C30 C29 1.388(5) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C33 F3 1.327(10) . ?
C33 F2 1.338(9) . ?
C33 F1 1.351(10) . ?
C33A F1A 1.324(14) . ?
C33A F2A 1.325(13) . ?
C33A F3A 1.374(13) . ?
C35 C36 1.466(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N10 1.131(5) . ?
C37 C38 1.458(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C39 1.494(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N11 C39 1.078(5) . ?
C41 N12 1.123(6) . ?
C41 C42 1.456(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C10 C11 1.389(4) . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C18 C19 1.387(5) . ?
C19 H19 0.9500 . ?
F4 C34 1.322(5) . ?
F5 C34 1.343(6) . ?
F6 C34 1.319(6) . ?
C34 S2 1.814(5) . ?
O4 S2 1.445(4) . ?
O5 S2 1.406(4) . ?
O6 S2 1.441(3) . ?
F4A C34A 1.324(19) . ?
F5A C34A 1.329(19) . ?
F6A C34A 1.38(2) . ?
C34A S2 1.80(3) . ?
O4A S2 1.32(4) . ?
O5A S2 1.73(4) . ?
O6A S2 1.33(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 Ag1 C1 166.12(11) 2_756 . ?
C17 Ag1 Ag2 94.99(8) 2_756 . ?
C1 Ag1 Ag2 95.58(8) . . ?
C17 Ag1 Ag2 95.59(8) 2_756 2_756 ?
C1 Ag1 Ag2 94.46(8) . 2_756 ?
Ag2 Ag1 Ag2 83.849(10) . 2_756 ?
C1 N1 C2 111.1(2) . . ?
C1 N1 C32 122.5(2) . . ?
C2 N1 C32 125.9(2) . . ?
O3 S1 O1 113.90(18) . . ?
O3 S1 O2 115.89(19) . . ?
O1 S1 O2 114.71(18) . . ?
O3 S1 C33A 106.0(5) . . ?
O1 S1 C33A 100.1(5) . . ?
O2 S1 C33A 103.9(5) . . ?
O3 S1 C33 101.2(4) . . ?
O1 S1 C33 104.9(4) . . ?
O2 S1 C33 103.9(3) . . ?
N1 C1 N2 105.8(2) . . ?
N1 C1 Ag1 125.4(2) . . ?
N2 C1 Ag1 125.8(2) . . ?
C25 Ag2 C9 156.15(11) 2_756 . ?
C25 Ag2 Ag1 98.61(8) 2_756 . ?
C9 Ag2 Ag1 98.18(8) . . ?
C25 Ag2 Ag1 97.88(8) 2_756 2_756 ?
C9 Ag2 Ag1 97.02(8) . 2_756 ?
Ag1 Ag2 Ag1 96.151(10) . 2_756 ?
C7 C2 C3 121.6(3) . . ?
C7 C2 N1 105.8(2) . . ?
C3 C2 N1 132.5(3) . . ?
C1 N2 C7 111.2(2) . . ?
C1 N2 C8 122.7(2) . . ?
C7 N2 C8 125.9(2) . . ?
C9 N3 C10 111.1(2) . . ?
C9 N3 C8 123.8(2) . . ?
C10 N3 C8 124.8(2) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C9 N4 C15 111.1(2) . . ?
C9 N4 C16 123.3(2) . . ?
C15 N4 C16 125.2(2) . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
N5 C16 N4 111.2(2) . . ?
N5 C16 H16A 109.4 . . ?
N4 C16 H16A 109.4 . . ?
N5 C16 H16B 109.4 . . ?
N4 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C10 C15 C14 121.6(3) . . ?
C10 C15 N4 105.8(3) . . ?
C14 C15 N4 132.4(3) . . ?
C13 C14 C15 116.5(3) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 H14 121.8 . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
N5 C17 N6 105.9(2) . . ?
N5 C17 Ag1 124.2(2) . 2_756 ?
N6 C17 Ag1 126.8(2) . 2_756 ?
C17 N5 C18 111.4(2) . . ?
C17 N5 C16 123.0(2) . . ?
C18 N5 C16 125.2(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C17 N6 C23 110.7(2) . . ?
C17 N6 C24 123.1(2) . . ?
C23 N6 C24 126.0(2) . . ?
C5 C6 C7 116.7(3) . . ?
C5 C6 H6 121.6 . . ?
C7 C6 H6 121.6 . . ?
C25 N7 C26 111.0(2) . . ?
C25 N7 C24 123.8(2) . . ?
C26 N7 C24 125.0(3) . . ?
C2 C7 C6 121.8(3) . . ?
C2 C7 N2 106.0(3) . . ?
C6 C7 N2 132.1(3) . . ?
N3 C8 N2 110.5(2) . . ?
N3 C8 H8A 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N3 C8 H8AB 109.6 . . ?
N2 C8 H8AB 109.6 . . ?
H8A C8 H8AB 108.1 . . ?
C25 N8 C31 110.7(2) . . ?
C25 N8 C32 124.3(2) . . ?
C31 N8 C32 124.6(2) . . ?
N3 C9 N4 105.8(2) . . ?
N3 C9 Ag2 125.8(2) . . ?
N4 C9 Ag2 126.2(2) . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
N6 C24 N7 111.3(2) . . ?
N6 C24 H24A 109.4 . . ?
N7 C24 H24A 109.4 . . ?
N6 C24 H24B 109.4 . . ?
N7 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C18 C23 C22 121.4(3) . . ?
C18 C23 N6 106.1(3) . . ?
C22 C23 N6 132.3(3) . . ?
C21 C22 C23 116.5(3) . . ?
C21 C22 H22 121.7 . . ?
C23 C22 H22 121.7 . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
N7 C25 N8 106.0(2) . . ?
N7 C25 Ag2 126.8(2) . 2_756 ?
N8 C25 Ag2 124.8(2) . 2_756 ?
C31 C26 C27 121.5(3) . . ?
C31 C26 N7 105.9(3) . . ?
C27 C26 N7 132.6(3) . . ?
C28 C27 C26 116.4(3) . . ?
C28 C27 H27 121.8 . . ?
C26 C27 H27 121.8 . . ?
C27 C28 C29 122.1(3) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
N1 C32 N8 110.8(2) . . ?
N1 C32 H32A 109.5 . . ?
N8 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C26 C31 C30 122.3(3) . . ?
C26 C31 N8 106.3(2) . . ?
C30 C31 N8 131.2(3) . . ?
C29 C30 C31 116.0(3) . . ?
C29 C30 H30 122.0 . . ?
C31 C30 H30 122.0 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
F3 C33 F2 115.3(9) . . ?
F3 C33 F1 106.4(8) . . ?
F2 C33 F1 108.5(8) . . ?
F3 C33 S1 113.3(7) . . ?
F2 C33 S1 104.9(8) . . ?
F1 C33 S1 108.3(8) . . ?
F1A C33A F2A 101.6(12) . . ?
F1A C33A F3A 107.0(12) . . ?
F2A C33A F3A 99.0(11) . . ?
F1A C33A S1 116.4(11) . . ?
F2A C33A S1 122.9(11) . . ?
F3A C33A S1 107.8(9) . . ?
N9 C35 C36 178.5(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 C37 C38 179.0(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N11 C39 C40 176.4(5) . . ?
N12 C41 C42 176.3(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C15 C10 C11 122.0(3) . . ?
C15 C10 N3 106.2(3) . . ?
C11 C10 N3 131.6(3) . . ?
C12 C11 C10 116.4(3) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C19 C18 C23 122.1(3) . . ?
C19 C18 N5 132.0(3) . . ?
C23 C18 N5 105.8(3) . . ?
C20 C19 C18 116.7(3) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 H19 121.7 . . ?
F6 C34 F4 108.3(4) . . ?
F6 C34 F5 106.1(4) . . ?
F4 C34 F5 106.3(4) . . ?
F6 C34 S2 113.2(4) . . ?
F4 C34 S2 111.4(3) . . ?
F5 C34 S2 111.2(3) . . ?
F4A C34A F5A 110(2) . . ?
F4A C34A F6A 99(2) . . ?
F5A C34A F6A 106(2) . . ?
F4A C34A S2 125(3) . . ?
F5A C34A S2 107(2) . . ?
F6A C34A S2 108.3(19) . . ?
O4A S2 O6A 130(3) . . ?
O5 S2 O6 117.9(3) . . ?
O5 S2 O4 114.2(3) . . ?
O6 S2 O4 113.2(3) . . ?
O4A S2 O5A 103(3) . . ?
O6A S2 O5A 105(2) . . ?
O4A S2 C34A 107(3) . . ?
O6A S2 C34A 111.1(17) . . ?
O5A S2 C34A 92.8(15) . . ?
O5 S2 C34 104.4(2) . . ?
O6 S2 C34 102.9(2) . . ?
O4 S2 C34 101.4(3) . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_berma17_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1944346'
loop_
_audit_author_name
_audit_author_address
'Alexander Poethig' 'Technische Universitaet Muenchen'
_audit_update_record             
;
2019-07-31 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H48 Au4 N16, 4(C F3 O3 S), 4(C3 H7 N O)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C80 H76 Au4 F12 N20 O16 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         2717.73
_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'
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                   12.3978(7)
_cell_length_b                   12.7838(7)
_cell_length_c                   16.2846(9)
_cell_angle_alpha                67.459(2)
_cell_angle_beta                 85.945(2)
_cell_angle_gamma                84.111(2)
_cell_volume                     2369.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.2929
_cell_measurement_theta_max      30.3172
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.039
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    6.356
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  0.7461

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             J. Oberkofler
scanspeed                           10 s per frame
dx                                  34 mm
2576 frames measured in 13 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 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            130457
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         28.70
_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             12237
# number of observed reflections (> n sig(I))
_reflns_number_gt                10218
_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  
'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)+(0.0322P)²+7.7349P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         12237
_refine_ls_number_parameters     811
_refine_ls_number_restraints     733
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.141

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.64678(2) 0.63234(2) 0.49118(2) 0.01332(4) Uani 1 1 d . . . . .
N1 N 0.5886(3) 0.2138(3) 0.6953(2) 0.0153(6) Uani 1 1 d . . . . .
C1 C 0.6360(3) 0.3071(3) 0.6396(2) 0.0141(7) Uani 1 1 d . . . . .
Au2 Au 0.62090(2) 0.37945(2) 0.50549(2) 0.01385(4) Uani 1 1 d . . . . .
C34 C 0.1380(9) -0.0310(10) 0.7667(7) 0.0460(5) Uani 0.508(5) 1 d D U P A 5
O5 O 0.2295(8) 0.0262(8) 0.8725(5) 0.0442(6) Uani 0.508(5) 1 d D U P A 5
F5 F 0.0442(6) 0.0327(6) 0.7710(5) 0.0506(7) Uani 0.508(5) 1 d D U P A 5
O6 O 0.2384(8) 0.1471(7) 0.7156(5) 0.0425(8) Uani 0.508(5) 1 d D U P A 5
F6 F 0.1351(6) -0.0340(6) 0.6849(4) 0.0488(6) Uani 0.508(5) 1 d D U P A 5
F4 F 0.1277(6) -0.1368(6) 0.8244(5) 0.0493(7) Uani 0.508(5) 1 d D U P A 5
O4 O 0.3440(7) -0.0383(8) 0.7636(5) 0.0440(7) Uani 0.508(5) 1 d D U P A 5
S2 S 0.2546(7) 0.0318(8) 0.7838(6) 0.0435(4) Uani 0.508(5) 1 d D U P A 5
C34A C 0.1586(9) -0.0601(9) 0.7890(7) 0.0459(5) Uani 0.492(5) 1 d D U P A 6
O5A O 0.2535(8) 0.0526(8) 0.8613(5) 0.0440(6) Uani 0.492(5) 1 d D U P A 6
F5A F 0.0576(7) -0.0048(7) 0.7860(5) 0.0497(6) Uani 0.492(5) 1 d D U P A 6
O6A O 0.2532(8) 0.1181(8) 0.6998(5) 0.0431(8) Uani 0.492(5) 1 d D U P A 6
F6A F 0.1659(6) -0.0961(6) 0.7202(4) 0.0484(6) Uani 0.492(5) 1 d D U P A 6
F4A F 0.1551(6) -0.1500(6) 0.8636(5) 0.0483(8) Uani 0.492(5) 1 d D U P A 6
O4A O 0.3633(7) -0.0522(8) 0.7907(5) 0.0442(7) Uani 0.492(5) 1 d D U P A 6
S2A S 0.2610(8) 0.0285(9) 0.7841(7) 0.0434(4) Uani 0.492(5) 1 d D U P A 6
S1 S 0.7194(6) 0.6280(6) 0.8034(6) 0.0290(3) Uani 0.505(8) 1 d D U P B 1
F1 F 0.8175(6) 0.6793(6) 0.9140(4) 0.0353(6) Uani 0.505(8) 1 d D U P B 1
O1 O 0.7133(7) 0.5240(6) 0.8786(5) 0.0322(7) Uani 0.505(8) 1 d D U P B 1
F2 F 0.9297(5) 0.6464(7) 0.8073(5) 0.0386(6) Uani 0.505(8) 1 d D U P B 1
O2 O 0.6365(6) 0.7188(7) 0.8017(5) 0.0299(6) Uani 0.505(8) 1 d D U P B 1
F3 F 0.8247(6) 0.8004(5) 0.7745(4) 0.0355(6) Uani 0.505(8) 1 d D U P B 1
O3 O 0.7387(10) 0.6257(11) 0.7166(7) 0.0296(6) Uani 0.505(8) 1 d D U P B 1
C33 C 0.8322(8) 0.6891(9) 0.8287(6) 0.0323(4) Uani 0.505(8) 1 d D U P B 1
S1A S 0.7229(6) 0.6229(6) 0.8031(6) 0.0291(3) Uani 0.495(8) 1 d D U P B 2
F1A F 0.8343(6) 0.7106(6) 0.8940(4) 0.0356(5) Uani 0.495(8) 1 d D U P B 2
O1A O 0.7437(7) 0.5056(6) 0.8632(5) 0.0326(7) Uani 0.495(8) 1 d D U P B 2
F2A F 0.9261(5) 0.6140(6) 0.8340(5) 0.0381(6) Uani 0.495(8) 1 d D U P B 2
O2A O 0.6238(6) 0.6809(7) 0.8199(5) 0.0307(7) Uani 0.495(8) 1 d D U P B 2
F3A F 0.8615(6) 0.7869(6) 0.7554(4) 0.0362(7) Uani 0.495(8) 1 d D U P B 2
O3A O 0.7500(10) 0.6359(11) 0.7112(7) 0.0296(6) Uani 0.495(8) 1 d D U P B 2
C33A C 0.8374(8) 0.6897(9) 0.8193(7) 0.0323(4) Uani 0.495(8) 1 d D U P B 2
N2 N 0.7102(3) 0.3275(3) 0.6881(2) 0.0154(6) Uani 1 1 d . . . . .
C2 C 0.6293(3) 0.1771(3) 0.7805(2) 0.0195(8) Uani 1 1 d . . . . .
N3 N 0.8249(2) 0.4443(3) 0.5691(2) 0.0146(6) Uani 1 1 d . . . . .
C3 C 0.6023(4) 0.0891(4) 0.8603(3) 0.0288(9) Uani 1 1 d . . . . .
H3 H 0.549461 0.038601 0.863679 0.035 Uiso 1 1 calc R U . . .
N4 N 0.8282(3) 0.5040(3) 0.4250(2) 0.0152(6) Uani 1 1 d . . . . .
C4 C 0.6578(5) 0.0803(4) 0.9343(3) 0.0377(12) Uani 1 1 d . . . . .
H4 H 0.642605 0.021783 0.989959 0.045 Uiso 1 1 calc R U . . .
C17 C 0.6435(3) 0.4115(3) 0.3735(2) 0.0165(7) Uani 1 1 d . . . . .
C20 C 0.7893(4) 0.4569(4) 0.0976(3) 0.0338(11) Uani 1 1 d . . . . .
H20 H 0.834939 0.482866 0.045570 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7078(4) 0.3868(4) 0.1010(3) 0.0332(10) Uani 1 1 d . . . . .
H21 H 0.699654 0.366754 0.051416 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6389(4) 0.3463(4) 0.1750(3) 0.0262(9) Uani 1 1 d . . . . .
H22 H 0.583779 0.298515 0.177637 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6543(3) 0.3791(3) 0.2452(2) 0.0190(8) Uani 1 1 d . . . . .
C24 C 0.5059(3) 0.2901(3) 0.3560(2) 0.0168(7) Uani 1 1 d . . . . .
H24A H 0.439110 0.342061 0.348340 0.020 Uiso 1 1 calc R U . . .
H24B H 0.501666 0.246098 0.317997 0.020 Uiso 1 1 calc R U . . .
C25 C 0.4677(3) 0.2406(3) 0.5162(2) 0.0138(7) Uani 1 1 d . . . . .
C26 C 0.5808(3) 0.1131(3) 0.4793(2) 0.0153(7) Uani 1 1 d . . . . .
C27 C 0.6405(3) 0.0519(3) 0.4356(3) 0.0192(8) Uani 1 1 d . . . . .
H27 H 0.643956 0.076919 0.372571 0.023 Uiso 1 1 calc R U . . .
C28 C 0.6951(4) -0.0484(4) 0.4894(3) 0.0251(9) Uani 1 1 d . . . . .
H28 H 0.737452 -0.093579 0.462465 0.030 Uiso 1 1 calc R U . . .
C29 C 0.6901(4) -0.0853(3) 0.5821(3) 0.0253(9) Uani 1 1 d . . . . .
H29 H 0.728842 -0.154971 0.616199 0.030 Uiso 1 1 calc R U . . .
C30 C 0.6303(3) -0.0234(3) 0.6256(3) 0.0208(8) Uani 1 1 d . . . . .
H30 H 0.626910 -0.048203 0.688609 0.025 Uiso 1 1 calc R U . . .
C31 C 0.5759(3) 0.0768(3) 0.5719(2) 0.0166(7) Uani 1 1 d . . . . .
C32 C 0.4940(3) 0.1673(3) 0.6776(2) 0.0171(7) Uani 1 1 d . . . . .
H32A H 0.484993 0.091488 0.724703 0.020 Uiso 1 1 calc R U . . .
H32B H 0.428145 0.217470 0.679049 0.020 Uiso 1 1 calc R U . . .
C35 C 0.9579(4) 0.7380(4) 0.1516(3) 0.0288(9) Uani 1 1 d . . . . .
H35 H 0.915941 0.794046 0.167747 0.035 Uiso 1 1 calc R U . . .
C36 C 1.0387(4) 0.6781(4) 0.0349(3) 0.0332(10) Uani 1 1 d . . . . .
H36A H 0.994583 0.655526 -0.002188 0.050 Uiso 1 1 calc R U . . .
H36B H 1.062485 0.610880 0.086486 0.050 Uiso 1 1 calc R U . . .
H36C H 1.102379 0.713234 0.000022 0.050 Uiso 1 1 calc R U . . .
C37 C 0.9325(5) 0.8668(5) -0.0024(3) 0.0437(13) Uani 1 1 d . . . . .
H37A H 0.993080 0.908232 -0.037468 0.066 Uiso 1 1 calc R U . . .
H37B H 0.890672 0.912646 0.027049 0.066 Uiso 1 1 calc R U . . .
H37C H 0.885487 0.851438 -0.041681 0.066 Uiso 1 1 calc R U . . .
N10 N 0.5552(9) 0.6737(8) 0.0942(4) 0.0397(8) Uani 0.786(5) 1 d D U P C 3
O8 O 0.5530(4) 0.6373(5) 0.2419(3) 0.0409(9) Uani 0.786(5) 1 d D U P C 3
C38 C 0.5194(6) 0.6224(6) 0.1785(4) 0.0396(8) Uani 0.786(5) 1 d D U P C 3
H38 H 0.464504 0.571425 0.189817 0.048 Uiso 0.786(5) 1 calc R U P C 3
C39 C 0.5086(6) 0.6486(6) 0.0240(4) 0.0412(9) Uani 0.786(5) 1 d D U P C 3
H39A H 0.468781 0.717277 -0.016292 0.062 Uiso 0.786(5) 1 calc R U P C 3
H39B H 0.458986 0.588567 0.050890 0.062 Uiso 0.786(5) 1 calc R U P C 3
H39C H 0.567039 0.623151 -0.009586 0.062 Uiso 0.786(5) 1 calc R U P C 3
C40 C 0.6355(6) 0.7530(6) 0.0684(5) 0.0428(9) Uani 0.786(5) 1 d D U P C 3
H40A H 0.702342 0.719376 0.049367 0.064 Uiso 0.786(5) 1 calc R U P C 3
H40B H 0.650040 0.772537 0.118920 0.064 Uiso 0.786(5) 1 calc R U P C 3
H40C H 0.609443 0.821839 0.019035 0.064 Uiso 0.786(5) 1 calc R U P C 3
N10A N 0.553(3) 0.689(3) 0.0866(13) 0.0401(8) Uani 0.214(5) 1 d D U P C 4
O8A O 0.5959(16) 0.6842(16) 0.2200(10) 0.0396(11) Uani 0.214(5) 1 d D U P C 4
C38A C 0.6111(19) 0.723(2) 0.1383(12) 0.0401(8) Uani 0.214(5) 1 d D U P C 4
H38A H 0.663574 0.776598 0.111740 0.048 Uiso 0.214(5) 1 calc R U P C 4
C39A C 0.579(2) 0.746(2) -0.0104(12) 0.0415(10) Uani 0.214(5) 1 d D U P C 4
H39D H 0.519030 0.801138 -0.039057 0.062 Uiso 0.214(5) 1 calc R U P C 4
H39E H 0.591477 0.689236 -0.037198 0.062 Uiso 0.214(5) 1 calc R U P C 4
H39F H 0.645276 0.786245 -0.018591 0.062 Uiso 0.214(5) 1 calc R U P C 4
C40A C 0.4719(19) 0.6135(19) 0.1129(15) 0.0405(10) Uani 0.214(5) 1 d D U P C 4
H40D H 0.407452 0.648826 0.077954 0.061 Uiso 0.214(5) 1 calc R U P C 4
H40E H 0.453224 0.594338 0.176229 0.061 Uiso 0.214(5) 1 calc R U P C 4
H40F H 0.498324 0.544237 0.103036 0.061 Uiso 0.214(5) 1 calc R U P C 4
C11 C 0.9900(3) 0.3012(4) 0.5956(3) 0.0210(8) Uani 1 1 d . . . . .
H11 H 0.988138 0.274646 0.658722 0.025 Uiso 1 1 calc R U . . .
C12 C 1.0699(4) 0.2613(4) 0.5486(3) 0.0275(9) Uani 1 1 d . . . . .
H12 H 1.124700 0.205782 0.580362 0.033 Uiso 1 1 calc R U . . .
N5 N 0.7260(3) 0.4669(3) 0.3209(2) 0.0169(6) Uani 1 1 d . . . . .
C5 C 0.7346(5) 0.1545(5) 0.9293(3) 0.0399(12) Uani 1 1 d . . . . .
H5 H 0.770391 0.145041 0.981688 0.048 Uiso 1 1 calc R U . . .
N6 N 0.6007(3) 0.3569(3) 0.3278(2) 0.0171(6) Uani 1 1 d . . . . .
C6 C 0.7607(4) 0.2417(4) 0.8506(3) 0.0299(10) Uani 1 1 d . . . . .
H6 H 0.812391 0.293149 0.847536 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7066(3) 0.2496(3) 0.7760(3) 0.0199(8) Uani 1 1 d . . . . .
N7 N 0.5118(3) 0.2131(3) 0.4479(2) 0.0144(6) Uani 1 1 d . . . . .
O7 O 0.9933(3) 0.6504(3) 0.2124(2) 0.0307(7) Uani 1 1 d . . . . .
C8 C 0.7814(3) 0.4215(3) 0.6585(2) 0.0168(7) Uani 1 1 d . . . . .
H8A H 0.739728 0.490850 0.660626 0.020 Uiso 1 1 calc R U . . .
H8AB H 0.841938 0.402054 0.699705 0.020 Uiso 1 1 calc R U . . .
N8 N 0.5056(3) 0.1572(3) 0.5916(2) 0.0142(6) Uani 1 1 d . . . . .
C9 C 0.7728(3) 0.5165(3) 0.4962(2) 0.0142(7) Uani 1 1 d . . . . .
N9 N 0.9748(3) 0.7589(3) 0.0650(2) 0.0299(8) Uani 1 1 d . . . . .
C10 C 0.9127(3) 0.3825(3) 0.5448(3) 0.0169(7) Uani 1 1 d . . . . .
C13 C 1.0722(3) 0.3007(4) 0.4555(3) 0.0289(9) Uani 1 1 d . . . . .
H13 H 1.128683 0.271149 0.425969 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7857(3) 0.5501(3) 0.3368(2) 0.0194(8) Uani 1 1 d . . . . .
H16A H 0.846288 0.572401 0.292221 0.023 Uiso 1 1 calc R U . . .
H16B H 0.736781 0.619070 0.329686 0.023 Uiso 1 1 calc R U . . .
C15 C 0.9147(3) 0.4202(3) 0.4530(3) 0.0183(7) Uani 1 1 d . . . . .
C14 C 0.9947(3) 0.3810(4) 0.4055(3) 0.0236(8) Uani 1 1 d . . . . .
H14 H 0.996137 0.407797 0.342346 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8058(4) 0.4895(4) 0.1672(3) 0.0262(9) Uani 1 1 d . . . . .
H19 H 0.861624 0.536375 0.164728 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7355(3) 0.4494(3) 0.2411(2) 0.0192(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C25 2.017(4) 2_666 ?
Au1 C9 2.022(3) . ?
Au1 Au2 3.1990(3) . ?
Au1 Au2 3.3332(3) 2_666 ?
N1 C1 1.353(5) . ?
N1 C2 1.397(5) . ?
N1 C32 1.461(5) . ?
C1 N2 1.359(5) . ?
C1 Au2 2.033(3) . ?
Au2 C17 2.032(4) . ?
Au2 C9 2.660(3) . ?
Au2 C25 2.683(3) . ?
C34 F4 1.332(11) . ?
C34 F6 1.351(11) . ?
C34 F5 1.362(12) . ?
C34 S2 1.810(11) . ?
O5 S2 1.432(9) . ?
O6 S2 1.470(10) . ?
O4 S2 1.453(10) . ?
C34A F4A 1.316(11) . ?
C34A F6A 1.360(11) . ?
C34A F5A 1.367(12) . ?
C34A S2A 1.765(11) . ?
O5A S2A 1.399(10) . ?
O6A S2A 1.413(10) . ?
O4A S2A 1.533(10) . ?
S1 O1 1.426(6) . ?
S1 O3 1.429(6) . ?
S1 O2 1.462(6) . ?
S1 C33 1.813(7) . ?
F1 C33 1.346(10) . ?
F2 C33 1.353(10) . ?
F3 C33 1.354(10) . ?
S1A O2A 1.434(7) . ?
S1A O1A 1.451(7) . ?
S1A O3A 1.459(8) . ?
S1A C33A 1.814(7) . ?
F1A C33A 1.339(10) . ?
F2A C33A 1.357(11) . ?
F3A C33A 1.325(10) . ?
N2 C7 1.397(5) . ?
N2 C8 1.473(5) . ?
C2 C7 1.379(6) . ?
C2 C3 1.401(6) . ?
N3 C9 1.350(5) . ?
N3 C10 1.403(5) . ?
N3 C8 1.447(5) . ?
C3 C4 1.391(6) . ?
C3 H3 0.9500 . ?
N4 C9 1.360(5) . ?
N4 C15 1.402(5) . ?
N4 C16 1.443(5) . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C17 N5 1.357(5) . ?
C17 N6 1.361(5) . ?
C20 C19 1.383(6) . ?
C20 C21 1.403(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 N6 1.397(5) . ?
C23 C18 1.398(6) . ?
C24 N7 1.444(5) . ?
C24 N6 1.467(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N7 1.354(4) . ?
C25 N8 1.357(5) . ?
C26 C27 1.379(5) . ?
C26 C31 1.396(5) . ?
C26 N7 1.400(5) . ?
C27 C28 1.383(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 N8 1.396(5) . ?
C32 N8 1.451(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C35 O7 1.239(6) . ?
C35 N9 1.336(6) . ?
C35 H35 0.9500 . ?
C36 N9 1.450(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N9 1.467(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N10 C38 1.340(10) . ?
N10 C40 1.421(13) . ?
N10 C39 1.468(9) . ?
O8 C38 1.227(8) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N10A C38A 1.356(19) . ?
N10A C40A 1.40(2) . ?
N10A C39A 1.492(18) . ?
O8A C38A 1.237(17) . ?
C38A H38A 0.9500 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C11 C12 1.383(6) . ?
C11 C10 1.390(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(6) . ?
C12 H12 0.9500 . ?
N5 C18 1.397(5) . ?
N5 C16 1.465(5) . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(6) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C10 C15 1.383(5) . ?
C13 C14 1.382(6) . ?
C13 H13 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15 C14 1.386(5) . ?
C14 H14 0.9500 . ?
C19 C18 1.393(5) . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Au1 C9 174.19(14) 2_666 . ?
C25 Au1 Au2 129.83(10) 2_666 . ?
C9 Au1 Au2 55.94(10) . . ?
C25 Au1 Au2 53.58(10) 2_666 2_666 ?
C9 Au1 Au2 132.19(10) . 2_666 ?
Au2 Au1 Au2 76.252(5) . 2_666 ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C32 126.6(3) . . ?
C2 N1 C32 121.8(3) . . ?
N1 C1 N2 106.1(3) . . ?
N1 C1 Au2 125.8(3) . . ?
N2 C1 Au2 127.0(3) . . ?
C17 Au2 C1 161.58(15) . . ?
C17 Au2 C9 90.62(13) . . ?
C1 Au2 C9 89.28(13) . . ?
C17 Au2 C25 89.80(13) . . ?
C1 Au2 C25 90.29(13) . . ?
C9 Au2 C25 179.57(10) . . ?
C17 Au2 Au1 96.47(11) . . ?
C1 Au2 Au1 95.03(10) . . ?
C9 Au2 Au1 39.03(7) . . ?
C25 Au2 Au1 140.97(8) . . ?
C17 Au2 Au1 95.19(10) . 2_666 ?
C1 Au2 Au1 96.00(10) . 2_666 ?
C9 Au2 Au1 142.78(7) . 2_666 ?
C25 Au2 Au1 37.23(8) . 2_666 ?
Au1 Au2 Au1 103.747(5) . 2_666 ?
F4 C34 F6 106.2(9) . . ?
F4 C34 F5 107.9(8) . . ?
F6 C34 F5 102.2(8) . . ?
F4 C34 S2 114.0(8) . . ?
F6 C34 S2 114.4(7) . . ?
F5 C34 S2 111.2(8) . . ?
O5 S2 O4 122.0(8) . . ?
O5 S2 O6 113.6(8) . . ?
O4 S2 O6 114.3(7) . . ?
O5 S2 C34 99.7(7) . . ?
O4 S2 C34 101.9(7) . . ?
O6 S2 C34 100.5(7) . . ?
F4A C34A F6A 108.1(9) . . ?
F4A C34A F5A 103.8(8) . . ?
F6A C34A F5A 106.1(9) . . ?
F4A C34A S2A 113.8(8) . . ?
F6A C34A S2A 113.1(8) . . ?
F5A C34A S2A 111.3(8) . . ?
O5A S2A O6A 120.0(9) . . ?
O5A S2A O4A 106.9(8) . . ?
O6A S2A O4A 112.5(7) . . ?
O5A S2A C34A 109.1(7) . . ?
O6A S2A C34A 105.5(7) . . ?
O4A S2A C34A 101.2(7) . . ?
O1 S1 O3 119.6(7) . . ?
O1 S1 O2 115.6(7) . . ?
O3 S1 O2 110.6(8) . . ?
O1 S1 C33 102.5(6) . . ?
O3 S1 C33 108.4(7) . . ?
O2 S1 C33 96.9(6) . . ?
F1 C33 F2 115.7(8) . . ?
F1 C33 F3 109.5(8) . . ?
F2 C33 F3 105.1(7) . . ?
F1 C33 S1 107.0(7) . . ?
F2 C33 S1 112.9(7) . . ?
F3 C33 S1 106.2(7) . . ?
O2A S1A O1A 116.0(7) . . ?
O2A S1A O3A 117.5(8) . . ?
O1A S1A O3A 110.9(7) . . ?
O2A S1A C33A 109.5(6) . . ?
O1A S1A C33A 102.8(6) . . ?
O3A S1A C33A 97.4(7) . . ?
F3A C33A F1A 104.4(8) . . ?
F3A C33A F2A 109.1(8) . . ?
F1A C33A F2A 99.8(8) . . ?
F3A C33A S1A 117.3(7) . . ?
F1A C33A S1A 116.3(7) . . ?
F2A C33A S1A 108.4(7) . . ?
C1 N2 C7 110.5(3) . . ?
C1 N2 C8 127.4(3) . . ?
C7 N2 C8 121.9(3) . . ?
C7 C2 N1 106.5(3) . . ?
C7 C2 C3 121.8(4) . . ?
N1 C2 C3 131.7(4) . . ?
C9 N3 C10 110.4(3) . . ?
C9 N3 C8 122.6(3) . . ?
C10 N3 C8 126.0(3) . . ?
C4 C3 C2 115.7(4) . . ?
C4 C3 H3 122.2 . . ?
C2 C3 H3 122.2 . . ?
C9 N4 C15 110.5(3) . . ?
C9 N4 C16 122.7(3) . . ?
C15 N4 C16 125.0(3) . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
N5 C17 N6 105.9(3) . . ?
N5 C17 Au2 125.2(3) . . ?
N6 C17 Au2 126.6(3) . . ?
C19 C20 C21 122.4(4) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 116.6(4) . . ?
C21 C22 H22 121.7 . . ?
C23 C22 H22 121.7 . . ?
C22 C23 N6 132.5(4) . . ?
C22 C23 C18 121.6(4) . . ?
N6 C23 C18 105.9(3) . . ?
N7 C24 N6 111.3(3) . . ?
N7 C24 H24A 109.4 . . ?
N6 C24 H24A 109.4 . . ?
N7 C24 H24B 109.4 . . ?
N6 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N7 C25 N8 106.1(3) . . ?
N7 C25 Au1 127.0(3) . 2_666 ?
N8 C25 Au1 126.5(3) . 2_666 ?
N7 C25 Au2 94.0(2) . . ?
N8 C25 Au2 94.3(2) . . ?
Au1 C25 Au2 89.19(12) 2_666 . ?
C27 C26 C31 122.3(3) . . ?
C27 C26 N7 131.7(3) . . ?
C31 C26 N7 106.0(3) . . ?
C26 C27 C28 115.7(4) . . ?
C26 C27 H27 122.1 . . ?
C28 C27 H27 122.1 . . ?
C27 C28 C29 122.2(4) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 C29 116.0(4) . . ?
C31 C30 H30 122.0 . . ?
C29 C30 H30 122.0 . . ?
C30 C31 C26 122.0(4) . . ?
C30 C31 N8 132.0(4) . . ?
C26 C31 N8 106.0(3) . . ?
N8 C32 N1 111.2(3) . . ?
N8 C32 H32A 109.4 . . ?
N1 C32 H32A 109.4 . . ?
N8 C32 H32B 109.4 . . ?
N1 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
O7 C35 N9 124.5(5) . . ?
O7 C35 H35 117.8 . . ?
N9 C35 H35 117.8 . . ?
N9 C36 H36A 109.5 . . ?
N9 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N9 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C37 H37A 109.5 . . ?
N9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 N10 C40 123.4(7) . . ?
C38 N10 C39 118.9(8) . . ?
C40 N10 C39 117.7(7) . . ?
O8 C38 N10 124.1(8) . . ?
O8 C38 H38 118.0 . . ?
N10 C38 H38 118.0 . . ?
N10 C39 H39A 109.5 . . ?
N10 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N10 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N10 C40 H40A 109.5 . . ?
N10 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N10 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38A N10A C40A 128.4(19) . . ?
C38A N10A C39A 113(2) . . ?
C40A N10A C39A 118.3(18) . . ?
O8A C38A N10A 120(2) . . ?
O8A C38A H38A 119.9 . . ?
N10A C38A H38A 119.9 . . ?
N10A C39A H39D 109.5 . . ?
N10A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
N10A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
N10A C40A H40D 109.5 . . ?
N10A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
N10A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C12 C11 C10 115.9(4) . . ?
C12 C11 H11 122.1 . . ?
C10 C11 H11 122.1 . . ?
C11 C12 C13 121.8(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C17 N5 C18 111.0(3) . . ?
C17 N5 C16 125.3(3) . . ?
C18 N5 C16 122.9(3) . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C17 N6 C23 111.0(3) . . ?
C17 N6 C24 126.0(3) . . ?
C23 N6 C24 122.8(3) . . ?
C5 C6 C7 116.0(4) . . ?
C5 C6 H6 122.0 . . ?
C7 C6 H6 122.0 . . ?
C2 C7 C6 122.3(4) . . ?
C2 C7 N2 106.2(3) . . ?
C6 C7 N2 131.4(4) . . ?
C25 N7 C26 110.9(3) . . ?
C25 N7 C24 123.0(3) . . ?
C26 N7 C24 124.9(3) . . ?
N3 C8 N2 111.7(3) . . ?
N3 C8 H8A 109.3 . . ?
N2 C8 H8A 109.3 . . ?
N3 C8 H8AB 109.3 . . ?
N2 C8 H8AB 109.3 . . ?
H8A C8 H8AB 108.0 . . ?
C25 N8 C31 111.0(3) . . ?
C25 N8 C32 122.6(3) . . ?
C31 N8 C32 124.9(3) . . ?
N3 C9 N4 106.4(3) . . ?
N3 C9 Au1 127.4(3) . . ?
N4 C9 Au1 125.9(3) . . ?
N3 C9 Au2 95.7(2) . . ?
N4 C9 Au2 95.5(2) . . ?
Au1 C9 Au2 85.03(12) . . ?
C35 N9 C36 121.2(4) . . ?
C35 N9 C37 120.7(4) . . ?
C36 N9 C37 118.1(4) . . ?
C15 C10 C11 122.1(4) . . ?
C15 C10 N3 106.6(3) . . ?
C11 C10 N3 131.3(4) . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N4 C16 N5 111.0(3) . . ?
N4 C16 H16A 109.4 . . ?
N5 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
N5 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C10 C15 C14 122.4(4) . . ?
C10 C15 N4 106.0(3) . . ?
C14 C15 N4 131.5(4) . . ?
C13 C14 C15 115.8(4) . . ?
C13 C14 H14 122.1 . . ?
C15 C14 H14 122.1 . . ?
C20 C19 C18 115.9(4) . . ?
C20 C19 H19 122.1 . . ?
C18 C19 H19 122.1 . . ?
C19 C18 N5 131.8(4) . . ?
C19 C18 C23 122.1(4) . . ?
N5 C18 C23 106.2(3) . . ?

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 N2 2.5(4) . . . . ?
C32 N1 C1 N2 171.4(3) . . . . ?
C2 N1 C1 Au2 170.8(3) . . . . ?
C32 N1 C1 Au2 -20.3(5) . . . . ?
F4 C34 S2 O5 -60.0(10) . . . . ?
F6 C34 S2 O5 177.4(9) . . . . ?
F5 C34 S2 O5 62.3(9) . . . . ?
F4 C34 S2 O4 65.8(10) . . . . ?
F6 C34 S2 O4 -56.7(10) . . . . ?
F5 C34 S2 O4 -171.9(7) . . . . ?
F4 C34 S2 O6 -176.3(8) . . . . ?
F6 C34 S2 O6 61.1(10) . . . . ?
F5 C34 S2 O6 -54.1(9) . . . . ?
F4A C34A S2A O5A -50.6(11) . . . . ?
F6A C34A S2A O5A -174.4(9) . . . . ?
F5A C34A S2A O5A 66.2(10) . . . . ?
F4A C34A S2A O6A 179.1(9) . . . . ?
F6A C34A S2A O6A 55.3(11) . . . . ?
F5A C34A S2A O6A -64.0(10) . . . . ?
F4A C34A S2A O4A 61.8(10) . . . . ?
F6A C34A S2A O4A -62.0(10) . . . . ?
F5A C34A S2A O4A 178.7(8) . . . . ?
O1 S1 C33 F1 -46.3(9) . . . . ?
O3 S1 C33 F1 -173.7(9) . . . . ?
O2 S1 C33 F1 71.9(8) . . . . ?
O1 S1 C33 F2 82.1(9) . . . . ?
O3 S1 C33 F2 -45.3(11) . . . . ?
O2 S1 C33 F2 -159.7(8) . . . . ?
O1 S1 C33 F3 -163.2(8) . . . . ?
O3 S1 C33 F3 69.4(10) . . . . ?
O2 S1 C33 F3 -45.1(8) . . . . ?
O2A S1A C33A F3A -77.0(10) . . . . ?
O1A S1A C33A F3A 159.2(9) . . . . ?
O3A S1A C33A F3A 45.7(10) . . . . ?
O2A S1A C33A F1A 47.6(10) . . . . ?
O1A S1A C33A F1A -76.3(10) . . . . ?
O3A S1A C33A F1A 170.2(10) . . . . ?
O2A S1A C33A F2A 159.0(8) . . . . ?
O1A S1A C33A F2A 35.2(9) . . . . ?
O3A S1A C33A F2A -78.3(9) . . . . ?
N1 C1 N2 C7 -2.6(4) . . . . ?
Au2 C1 N2 C7 -170.7(3) . . . . ?
N1 C1 N2 C8 -178.3(3) . . . . ?
Au2 C1 N2 C8 13.6(5) . . . . ?
C1 N1 C2 C7 -1.5(4) . . . . ?
C32 N1 C2 C7 -171.0(3) . . . . ?
C1 N1 C2 C3 176.5(4) . . . . ?
C32 N1 C2 C3 7.0(7) . . . . ?
C7 C2 C3 C4 0.4(7) . . . . ?
N1 C2 C3 C4 -177.3(4) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C22 C23 N6 178.9(4) . . . . ?
C21 C22 C23 C18 0.0(6) . . . . ?
C31 C26 C27 C28 0.3(6) . . . . ?
N7 C26 C27 C28 -176.0(4) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 C31 0.2(6) . . . . ?
C29 C30 C31 C26 0.2(6) . . . . ?
C29 C30 C31 N8 176.9(4) . . . . ?
C27 C26 C31 C30 -0.4(6) . . . . ?
N7 C26 C31 C30 176.8(4) . . . . ?
C27 C26 C31 N8 -177.9(3) . . . . ?
N7 C26 C31 N8 -0.7(4) . . . . ?
C1 N1 C32 N8 48.7(5) . . . . ?
C2 N1 C32 N8 -143.5(3) . . . . ?
C40 N10 C38 O8 -1.1(14) . . . . ?
C39 N10 C38 O8 179.8(7) . . . . ?
C40A N10A C38A O8A 1(6) . . . . ?
C39A N10A C38A O8A 179(2) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
N6 C17 N5 C18 0.8(4) . . . . ?
Au2 C17 N5 C18 164.3(3) . . . . ?
N6 C17 N5 C16 170.7(3) . . . . ?
Au2 C17 N5 C16 -25.8(5) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
N5 C17 N6 C23 -1.2(4) . . . . ?
Au2 C17 N6 C23 -164.4(3) . . . . ?
N5 C17 N6 C24 -176.8(3) . . . . ?
Au2 C17 N6 C24 20.0(5) . . . . ?
C22 C23 N6 C17 -177.9(4) . . . . ?
C18 C23 N6 C17 1.2(4) . . . . ?
C22 C23 N6 C24 -2.2(7) . . . . ?
C18 C23 N6 C24 176.9(3) . . . . ?
N7 C24 N6 C17 -46.7(5) . . . . ?
N7 C24 N6 C23 138.2(3) . . . . ?
C4 C5 C6 C7 -1.1(8) . . . . ?
N1 C2 C7 C6 176.7(4) . . . . ?
C3 C2 C7 C6 -1.6(7) . . . . ?
N1 C2 C7 N2 -0.2(4) . . . . ?
C3 C2 C7 N2 -178.4(4) . . . . ?
C5 C6 C7 C2 1.8(7) . . . . ?
C5 C6 C7 N2 177.8(5) . . . . ?
C1 N2 C7 C2 1.7(4) . . . . ?
C8 N2 C7 C2 177.7(3) . . . . ?
C1 N2 C7 C6 -174.7(5) . . . . ?
C8 N2 C7 C6 1.3(7) . . . . ?
N8 C25 N7 C26 -1.6(4) . . . . ?
Au1 C25 N7 C26 -174.1(3) 2_666 . . . ?
Au2 C25 N7 C26 94.0(3) . . . . ?
N8 C25 N7 C24 -169.4(3) . . . . ?
Au1 C25 N7 C24 18.2(5) 2_666 . . . ?
Au2 C25 N7 C24 -73.8(3) . . . . ?
C27 C26 N7 C25 178.3(4) . . . . ?
C31 C26 N7 C25 1.5(4) . . . . ?
C27 C26 N7 C24 -14.3(6) . . . . ?
C31 C26 N7 C24 169.0(3) . . . . ?
N6 C24 N7 C25 92.0(4) . . . . ?
N6 C24 N7 C26 -74.0(4) . . . . ?
C9 N3 C8 N2 88.2(4) . . . . ?
C10 N3 C8 N2 -79.5(4) . . . . ?
C1 N2 C8 N3 -40.9(5) . . . . ?
C7 N2 C8 N3 143.8(3) . . . . ?
N7 C25 N8 C31 1.1(4) . . . . ?
Au1 C25 N8 C31 173.6(3) 2_666 . . . ?
Au2 C25 N8 C31 -94.2(3) . . . . ?
N7 C25 N8 C32 167.5(3) . . . . ?
Au1 C25 N8 C32 -20.0(5) 2_666 . . . ?
Au2 C25 N8 C32 72.2(3) . . . . ?
C30 C31 N8 C25 -177.4(4) . . . . ?
C26 C31 N8 C25 -0.2(4) . . . . ?
C30 C31 N8 C32 16.6(6) . . . . ?
C26 C31 N8 C32 -166.3(3) . . . . ?
N1 C32 N8 C25 -92.2(4) . . . . ?
N1 C32 N8 C31 72.3(4) . . . . ?
C10 N3 C9 N4 -1.7(4) . . . . ?
C8 N3 C9 N4 -171.0(3) . . . . ?
C10 N3 C9 Au1 -176.1(3) . . . . ?
C8 N3 C9 Au1 14.6(5) . . . . ?
C10 N3 C9 Au2 95.8(3) . . . . ?
C8 N3 C9 Au2 -73.6(3) . . . . ?
C15 N4 C9 N3 1.8(4) . . . . ?
C16 N4 C9 N3 167.5(3) . . . . ?
C15 N4 C9 Au1 176.4(3) . . . . ?
C16 N4 C9 Au1 -17.9(5) . . . . ?
C15 N4 C9 Au2 -95.8(3) . . . . ?
C16 N4 C9 Au2 69.9(3) . . . . ?
O7 C35 N9 C36 -0.5(7) . . . . ?
O7 C35 N9 C37 -178.1(5) . . . . ?
C12 C11 C10 C15 0.8(6) . . . . ?
C12 C11 C10 N3 -176.6(4) . . . . ?
C9 N3 C10 C15 0.9(4) . . . . ?
C8 N3 C10 C15 169.8(3) . . . . ?
C9 N3 C10 C11 178.5(4) . . . . ?
C8 N3 C10 C11 -12.6(6) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C9 N4 C16 N5 -91.9(4) . . . . ?
C15 N4 C16 N5 71.7(5) . . . . ?
C17 N5 C16 N4 53.7(5) . . . . ?
C18 N5 C16 N4 -137.6(4) . . . . ?
C11 C10 C15 C14 -1.1(6) . . . . ?
N3 C10 C15 C14 176.8(4) . . . . ?
C11 C10 C15 N4 -177.7(4) . . . . ?
N3 C10 C15 N4 0.2(4) . . . . ?
C9 N4 C15 C10 -1.3(4) . . . . ?
C16 N4 C15 C10 -166.6(3) . . . . ?
C9 N4 C15 C14 -177.4(4) . . . . ?
C16 N4 C15 C14 17.3(7) . . . . ?
C12 C13 C14 C15 0.0(7) . . . . ?
C10 C15 C14 C13 0.7(6) . . . . ?
N4 C15 C14 C13 176.3(4) . . . . ?
C21 C20 C19 C18 -0.6(7) . . . . ?
C20 C19 C18 N5 -178.1(4) . . . . ?
C20 C19 C18 C23 0.9(6) . . . . ?
C17 N5 C18 C19 178.9(4) . . . . ?
C16 N5 C18 C19 8.8(7) . . . . ?
C17 N5 C18 C23 -0.1(4) . . . . ?
C16 N5 C18 C23 -170.3(3) . . . . ?
C22 C23 C18 C19 -0.6(6) . . . . ?
N6 C23 C18 C19 -179.8(4) . . . . ?
C22 C23 C18 N5 178.6(4) . . . . ?
N6 C23 C18 N5 -0.6(4) . . . . ?





#===END
