# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_compound_2a
_database_code_depnum_ccdc_archive 'CCDC 1870254'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H49 Cl Cu N4 Si, C2 H3 N, 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            'C40 H52 Cl2 Cu N5 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         765.41
_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'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 ' 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'
Si Si 0.0817 0.0704 ' 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                   11.7503(10)
_cell_length_b                   12.5328(11)
_cell_length_c                   15.2070(14)
_cell_angle_alpha                89.784(4)
_cell_angle_beta                 88.660(4)
_cell_angle_gamma                68.230(4)
_cell_volume                     2079.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.1982
_cell_measurement_theta_max      30.3463
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.106
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.715
_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 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_T_max  0.7461

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           7 s per frame
dx                                  34 mm
1370 frames measured in 9 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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            45489
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.21
_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             7896
# number of observed reflections (> n sig(I))
_reflns_number_gt                6967
_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.,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)+(0.0330P)²+2.4865P] 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         7896
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.060


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.543 -0.162 0.793 116 24 ' '
2 0.457 0.162 0.207 114 24 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 1.750
0 -1 1 2.198
0 0 1 1.339
-2 -1 3 5.387
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 1 disordered molecule of acetonitrile which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;

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

# 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
Cu1 Cu Uani 0.46997(2) 0.62113(2) 0.21768(2) 1.000 0.0126(1) d . . .
Cl1 Cl Uani 0.27890(4) 0.67080(5) 0.18986(3) 1.000 0.0219(2) d . . .
Si1 Si Uani 0.67033(4) 0.53604(4) 0.24311(3) 1.000 0.0088(1) d . . .
Cl2 Cl Uani 0.75533(5) 0.08486(4) 0.40085(3) 1.000 0.0214(2) d . . .
N1 N Uani 0.68748(14) 0.34911(13) 0.12190(10) 1.000 0.0109(5) d . . .
N2 N Uani 0.81934(14) 0.28468(13) 0.22305(10) 1.000 0.0106(4) d . . .
N3 N Uani 0.62899(14) 0.42337(13) 0.39966(10) 1.000 0.0107(4) d . . .
N4 N Uani 0.75767(14) 0.50180(13) 0.43091(10) 1.000 0.0108(5) d . . .
C1 C Uani 0.77559(17) 0.61993(16) 0.22399(12) 1.000 0.0108(5) d . . .
C2 C Uani 0.89839(17) 0.57416(16) 0.19034(12) 1.000 0.0117(5) d . . .
C3 C Uani 0.97269(18) 0.63854(17) 0.19725(12) 1.000 0.0147(5) d . . .
C4 C Uani 0.92815(18) 0.74790(17) 0.23391(13) 1.000 0.0163(6) d . . .
C5 C Uani 0.80593(18) 0.79767(17) 0.26005(13) 1.000 0.0147(6) d . . .
C6 C Uani 0.72844(17) 0.73600(16) 0.25405(12) 1.000 0.0121(5) d . . .
C7 C Uani 0.95153(17) 0.46090(17) 0.14357(13) 1.000 0.0132(5) d . . .
C8 C Uani 0.90081(18) 0.44564(17) 0.06325(13) 1.000 0.0145(5) d . . .
C9 C Uani 0.94763(19) 0.33964(18) 0.02130(13) 1.000 0.0182(6) d . . .
C10 C Uani 1.0470(2) 0.24923(18) 0.05367(14) 1.000 0.0203(6) d . . .
C11 C Uani 1.10138(19) 0.26725(18) 0.12874(14) 1.000 0.0188(6) d . . .
C12 C Uani 1.05616(18) 0.37179(17) 0.17447(13) 1.000 0.0154(6) d . . .
C13 C Uani 0.80132(19) 0.54385(18) 0.02019(13) 1.000 0.0181(6) d . . .
C14 C Uani 1.0962(2) 0.1350(2) 0.00613(16) 1.000 0.0320(8) d . . .
C15 C Uani 1.12250(18) 0.38435(18) 0.25463(14) 1.000 0.0190(6) d . . .
C16 C Uani 0.59485(17) 0.80189(16) 0.27541(13) 1.000 0.0125(5) d . . .
C17 C Uani 0.51336(18) 0.83809(16) 0.20439(14) 1.000 0.0159(6) d . . .
C18 C Uani 0.38980(19) 0.90034(17) 0.22214(15) 1.000 0.0210(6) d . . .
C19 C Uani 0.34365(19) 0.93167(18) 0.30709(16) 1.000 0.0226(6) d . . .
C20 C Uani 0.42584(19) 0.90261(17) 0.37514(15) 1.000 0.0193(6) d . . .
C21 C Uani 0.55040(18) 0.83881(16) 0.36100(13) 1.000 0.0152(6) d . . .
C22 C Uani 0.5574(2) 0.81377(19) 0.11014(14) 1.000 0.0230(7) d . . .
C23 C Uani 0.2088(2) 0.9996(2) 0.3246(2) 1.000 0.0393(9) d . . .
C24 C Uani 0.6326(2) 0.81456(19) 0.43925(14) 1.000 0.0217(6) d . . .
C25 C Uani 0.73515(16) 0.38327(16) 0.19174(12) 1.000 0.0104(5) d . . .
C26 C Uani 0.74228(17) 0.23184(16) 0.10884(13) 1.000 0.0135(5) d . . .
C27 C Uani 0.82491(18) 0.19094(17) 0.17317(13) 1.000 0.0141(6) d . . .
C28 C Uani 0.59342(18) 0.42120(17) 0.06300(13) 1.000 0.0149(6) d . . .
C29 C Uani 0.7101(2) 0.17279(18) 0.03407(14) 1.000 0.0219(6) d . . .
C30 C Uani 0.9099(2) 0.07208(17) 0.19210(14) 1.000 0.0194(6) d . . .
C31 C Uani 0.89531(17) 0.27297(17) 0.30025(12) 1.000 0.0135(5) d . . .
C32 C Uani 0.69207(16) 0.48494(15) 0.36415(12) 1.000 0.0095(5) d . . .
C33 C Uani 0.65509(17) 0.40105(16) 0.48787(12) 1.000 0.0130(5) d . . .
C34 C Uani 0.73526(17) 0.45164(16) 0.50777(12) 1.000 0.0129(5) d . . .
C35 C Uani 0.54931(18) 0.37817(17) 0.35225(13) 1.000 0.0140(5) d . . .
C36 C Uani 0.60510(19) 0.32915(17) 0.54218(13) 1.000 0.0171(6) d . . .
C37 C Uani 0.79198(19) 0.46088(18) 0.59270(13) 1.000 0.0183(6) d . . .
C38 C Uani 0.85840(17) 0.54435(17) 0.42518(13) 1.000 0.0138(6) d . . .
N5 N Uani -0.06182(19) 0.73557(17) 0.53427(13) 1.000 0.0284(6) d . . .
C39 C Uani -0.0180(2) 0.78779(19) 0.49408(15) 1.000 0.0237(7) d . . .
C40 C Uani 0.0393(2) 0.85394(19) 0.44341(16) 1.000 0.0278(7) d . . .
H3 H Uiso 1.05540 0.60680 0.17640 1.000 0.0180 c RU . .
H4 H Uiso 0.98130 0.78860 0.24110 1.000 0.0200 c RU . .
H5 H Uiso 0.77450 0.87410 0.28220 1.000 0.0180 c RU . .
H9 H Uiso 0.91070 0.32850 -0.03100 1.000 0.0220 c RU . .
H11 H Uiso 1.17150 0.20690 0.14990 1.000 0.0230 c RU . .
H13A H Uiso 0.82900 0.60790 0.01130 1.000 0.0270 c RU . .
H13B H Uiso 0.72740 0.56890 0.05800 1.000 0.0270 c RU . .
H13C H Uiso 0.78290 0.51850 -0.03680 1.000 0.0270 c RU . .
H14A H Uiso 1.12680 0.14510 -0.05260 1.000 0.0480 c RU . .
H14B H Uiso 1.03060 0.10510 0.00060 1.000 0.0480 c RU . .
H14C H Uiso 1.16330 0.08060 0.03950 1.000 0.0480 c RU . .
H15A H Uiso 1.18800 0.41130 0.23710 1.000 0.0290 c RU . .
H15B H Uiso 1.15800 0.30980 0.28390 1.000 0.0290 c RU . .
H15C H Uiso 1.06480 0.44010 0.29520 1.000 0.0290 c RU . .
H18 H Uiso 0.33500 0.92220 0.17450 1.000 0.0250 c RU . .
H20 H Uiso 0.39650 0.92690 0.43320 1.000 0.0230 c RU . .
H22A H Uiso 0.50380 0.87430 0.07240 1.000 0.0340 c RU . .
H22B H Uiso 0.55570 0.73940 0.09210 1.000 0.0340 c RU . .
H22C H Uiso 0.64140 0.81180 0.10450 1.000 0.0340 c RU . .
H23A H Uiso 0.18720 1.07720 0.30080 1.000 0.0590 c RU . .
H23B H Uiso 0.19170 1.00420 0.38820 1.000 0.0590 c RU . .
H23C H Uiso 0.16010 0.96130 0.29620 1.000 0.0590 c RU . .
H24A H Uiso 0.71100 0.82010 0.42170 1.000 0.0320 c RU . .
H24B H Uiso 0.64700 0.73700 0.46100 1.000 0.0320 c RU . .
H24C H Uiso 0.59320 0.87080 0.48590 1.000 0.0320 c RU . .
H28A H Uiso 0.62740 0.41360 0.00280 1.000 0.0220 c RU . .
H28B H Uiso 0.56660 0.50160 0.08200 1.000 0.0220 c RU . .
H28C H Uiso 0.52330 0.39670 0.06470 1.000 0.0220 c RU . .
H29A H Uiso 0.73110 0.20150 -0.02160 1.000 0.0330 c RU . .
H29B H Uiso 0.62200 0.18820 0.03670 1.000 0.0330 c RU . .
H29C H Uiso 0.75610 0.08980 0.03790 1.000 0.0330 c RU . .
H30A H Uiso 0.89480 0.01830 0.15170 1.000 0.0290 c RU . .
H30B H Uiso 0.89630 0.05240 0.25280 1.000 0.0290 c RU . .
H30C H Uiso 0.99480 0.06710 0.18430 1.000 0.0290 c RU . .
H31A H Uiso 0.97730 0.21540 0.28820 1.000 0.0200 c RU . .
H31B H Uiso 0.85780 0.24860 0.35080 1.000 0.0200 c RU . .
H31C H Uiso 0.90160 0.34700 0.31340 1.000 0.0200 c RU . .
H35A H Uiso 0.52380 0.42090 0.29740 1.000 0.0210 c RU . .
H35B H Uiso 0.47670 0.38670 0.38890 1.000 0.0210 c RU . .
H35C H Uiso 0.59400 0.29670 0.33870 1.000 0.0210 c RU . .
H36A H Uiso 0.51530 0.36280 0.54250 1.000 0.0260 c RU . .
H36B H Uiso 0.63370 0.32580 0.60250 1.000 0.0260 c RU . .
H36C H Uiso 0.63320 0.25130 0.51740 1.000 0.0260 c RU . .
H37A H Uiso 0.88140 0.42420 0.58660 1.000 0.0270 c RU . .
H37B H Uiso 0.76240 0.42240 0.63900 1.000 0.0270 c RU . .
H37C H Uiso 0.76940 0.54210 0.60820 1.000 0.0270 c RU . .
H38A H Uiso 0.85470 0.58470 0.36930 1.000 0.0210 c RU . .
H38B H Uiso 0.93690 0.47940 0.42820 1.000 0.0210 c RU . .
H38C H Uiso 0.85080 0.59730 0.47420 1.000 0.0210 c RU . .
H40A H Uiso 0.09680 0.87230 0.48040 1.000 0.0420 c RU . .
H40B H Uiso -0.02400 0.92530 0.42340 1.000 0.0420 c RU . .
H40C H Uiso 0.08360 0.80870 0.39240 1.000 0.0420 c RU . .


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

# 10. MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.1478(6) . . yes
Cu1 Si1 2.2376(6) . . yes
Si1 C1 1.915(2) . . yes
Si1 C25 1.9385(19) . . yes
Si1 C32 1.9378(19) . . yes
N1 C25 1.354(2) . . yes
N1 C26 1.381(2) . . yes
N1 C28 1.463(3) . . yes
N2 C25 1.358(2) . . yes
N2 C27 1.381(3) . . yes
N2 C31 1.465(3) . . yes
N3 C32 1.356(3) . . yes
N3 C33 1.387(2) . . yes
N3 C35 1.465(3) . . yes
N4 C32 1.352(3) . . yes
N4 C34 1.391(2) . . yes
N4 C38 1.468(3) . . yes
C1 C2 1.424(3) . . no
C1 C6 1.424(3) . . no
C2 C3 1.397(3) . . no
C2 C7 1.497(3) . . no
C3 C4 1.387(3) . . no
C4 C5 1.386(3) . . no
C5 C6 1.400(3) . . no
C6 C16 1.506(3) . . no
C7 C8 1.416(3) . . no
C7 C12 1.409(3) . . no
C8 C9 1.387(3) . . no
C8 C13 1.508(3) . . no
C9 C10 1.390(3) . . no
C10 C11 1.380(3) . . no
C10 C14 1.510(3) . . no
C11 C12 1.399(3) . . no
C12 C15 1.502(3) . . no
C16 C17 1.418(3) . . no
C16 C21 1.405(3) . . no
C17 C18 1.390(3) . . no
C17 C22 1.506(3) . . no
C18 C19 1.389(3) . . no
C19 C20 1.385(3) . . no
C19 C23 1.513(3) . . no
C20 C21 1.395(3) . . no
C21 C24 1.508(3) . . no
C26 C27 1.354(3) . . no
C26 C29 1.489(3) . . no
C27 C30 1.485(3) . . no
C33 C34 1.356(3) . . no
C33 C36 1.484(3) . . no
C34 C37 1.491(3) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
N5 C39 1.140(3) . . yes
C9 H9 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C13 H13A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C15 H15A 0.9800 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C23 H23A 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C29 H29A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31A 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38A 0.9800 . . no
C39 C40 1.456(3) . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Si1 169.33(2) . . . yes
Cu1 Si1 C1 119.43(6) . . . yes
Cu1 Si1 C25 110.57(6) . . . yes
Cu1 Si1 C32 109.27(6) . . . yes
C1 Si1 C25 113.06(9) . . . yes
C1 Si1 C32 106.08(8) . . . yes
C25 Si1 C32 95.54(8) . . . yes
C25 N1 C26 111.16(16) . . . yes
C25 N1 C28 127.59(16) . . . yes
C26 N1 C28 121.23(16) . . . yes
C25 N2 C27 111.23(16) . . . yes
C25 N2 C31 126.81(16) . . . yes
C27 N2 C31 121.95(16) . . . yes
C32 N3 C33 111.13(16) . . . yes
C32 N3 C35 125.99(16) . . . yes
C33 N3 C35 122.77(16) . . . yes
C32 N4 C34 110.67(16) . . . yes
C32 N4 C38 127.56(16) . . . yes
C34 N4 C38 120.67(16) . . . yes
Si1 C1 C2 126.05(14) . . . yes
Si1 C1 C6 115.64(15) . . . yes
C2 C1 C6 118.05(18) . . . no
C1 C2 C3 119.54(17) . . . no
C1 C2 C7 122.97(18) . . . no
C3 C2 C7 117.44(18) . . . no
C2 C3 C4 121.3(2) . . . no
C3 C4 C5 119.9(2) . . . no
C4 C5 C6 120.45(18) . . . no
C1 C6 C5 120.25(19) . . . no
C1 C6 C16 123.55(18) . . . no
C5 C6 C16 116.10(17) . . . no
C2 C7 C8 119.29(18) . . . no
C2 C7 C12 121.44(18) . . . no
C8 C7 C12 119.12(18) . . . no
C7 C8 C9 119.27(19) . . . no
C7 C8 C13 121.32(18) . . . no
C9 C8 C13 119.34(18) . . . no
C8 C9 C10 121.8(2) . . . no
C9 C10 C11 118.51(19) . . . no
C9 C10 C14 120.5(2) . . . no
C11 C10 C14 121.0(2) . . . no
C10 C11 C12 121.9(2) . . . no
C7 C12 C11 119.12(19) . . . no
C7 C12 C15 122.71(18) . . . no
C11 C12 C15 118.17(19) . . . no
C6 C16 C17 117.89(17) . . . no
C6 C16 C21 122.86(18) . . . no
C17 C16 C21 118.91(19) . . . no
C16 C17 C18 119.11(19) . . . no
C16 C17 C22 121.87(19) . . . no
C18 C17 C22 119.0(2) . . . no
C17 C18 C19 122.3(2) . . . no
C18 C19 C20 117.9(2) . . . no
C18 C19 C23 121.2(2) . . . no
C20 C19 C23 120.9(2) . . . no
C19 C20 C21 122.1(2) . . . no
C16 C21 C20 119.50(19) . . . no
C16 C21 C24 122.67(19) . . . no
C20 C21 C24 117.82(19) . . . no
Si1 C25 N1 124.84(14) . . . yes
Si1 C25 N2 129.85(14) . . . yes
N1 C25 N2 104.42(16) . . . yes
N1 C26 C27 106.71(17) . . . yes
N1 C26 C29 122.03(18) . . . yes
C27 C26 C29 131.25(18) . . . no
N2 C27 C26 106.48(17) . . . yes
N2 C27 C30 122.81(18) . . . yes
C26 C27 C30 130.71(19) . . . no
Si1 C32 N3 121.33(14) . . . yes
Si1 C32 N4 133.55(14) . . . yes
N3 C32 N4 105.02(15) . . . yes
N3 C33 C34 106.25(17) . . . yes
N3 C33 C36 122.96(18) . . . yes
C34 C33 C36 130.70(18) . . . no
N4 C34 C33 106.91(16) . . . yes
N4 C34 C37 122.11(18) . . . yes
C33 C34 C37 130.96(18) . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C8 C13 H13A 109.00 . . . no
C8 C13 H13B 109.00 . . . no
C8 C13 H13C 109.00 . . . no
H13A C13 H13B 110.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C10 C14 H14A 110.00 . . . no
C10 C14 H14B 110.00 . . . no
C10 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 110.00 . . . no
C12 C15 H15A 109.00 . . . no
C12 C15 H15B 109.00 . . . no
C12 C15 H15C 110.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C17 C22 H22A 110.00 . . . no
C17 C22 H22B 110.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C19 C23 H23A 109.00 . . . no
C19 C23 H23B 109.00 . . . no
C19 C23 H23C 110.00 . . . no
H23A C23 H23B 110.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C21 C24 H24A 109.00 . . . no
C21 C24 H24B 109.00 . . . no
C21 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
N1 C28 H28A 109.00 . . . no
N1 C28 H28B 109.00 . . . no
N1 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 109.00 . . . no
C26 C29 H29A 109.00 . . . no
C26 C29 H29B 109.00 . . . no
C26 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 110.00 . . . no
C27 C30 H30A 109.00 . . . no
C27 C30 H30B 109.00 . . . no
C27 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 110.00 . . . no
H30B C30 H30C 109.00 . . . no
N2 C31 H31A 109.00 . . . no
N2 C31 H31B 109.00 . . . no
N2 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 110.00 . . . no
N3 C35 H35A 109.00 . . . no
N3 C35 H35B 110.00 . . . no
N3 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C33 C36 H36A 109.00 . . . no
C33 C36 H36B 110.00 . . . no
C33 C36 H36C 110.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 109.00 . . . no
C34 C37 H37A 109.00 . . . no
C34 C37 H37B 109.00 . . . no
C34 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 110.00 . . . no
H37B C37 H37C 110.00 . . . no
N4 C38 H38A 109.00 . . . no
N4 C38 H38B 109.00 . . . no
N4 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 110.00 . . . no
H38B C38 H38C 109.00 . . . no
N5 C39 C40 179.3(3) . . . yes
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 109.00 . . . no
C39 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Si1 C1 C2 -143.55(14) . . . . no
Cu1 Si1 C1 C6 42.42(16) . . . . no
C25 Si1 C1 C2 -10.81(19) . . . . no
C25 Si1 C1 C6 175.16(13) . . . . no
C32 Si1 C1 C2 92.60(17) . . . . no
C32 Si1 C1 C6 -81.43(15) . . . . no
Cu1 Si1 C25 N1 25.98(18) . . . . no
Cu1 Si1 C25 N2 -141.48(17) . . . . no
C1 Si1 C25 N1 -110.93(17) . . . . no
C1 Si1 C25 N2 81.6(2) . . . . no
C32 Si1 C25 N1 138.97(17) . . . . no
C32 Si1 C25 N2 -28.5(2) . . . . no
Cu1 Si1 C32 N3 49.31(16) . . . . no
Cu1 Si1 C32 N4 -126.55(18) . . . . no
C1 Si1 C32 N3 179.29(14) . . . . no
C1 Si1 C32 N4 3.4(2) . . . . no
C25 Si1 C32 N3 -64.76(16) . . . . no
C25 Si1 C32 N4 119.38(19) . . . . no
C26 N1 C25 Si1 -171.15(14) . . . . no
C26 N1 C25 N2 -1.1(2) . . . . no
C28 N1 C25 Si1 10.7(3) . . . . no
C28 N1 C25 N2 -179.18(18) . . . . no
C25 N1 C26 C27 1.2(2) . . . . no
C25 N1 C26 C29 -177.51(19) . . . . no
C28 N1 C26 C27 179.42(18) . . . . no
C28 N1 C26 C29 0.8(3) . . . . no
C27 N2 C25 Si1 169.96(16) . . . . no
C27 N2 C25 N1 0.6(2) . . . . no
C31 N2 C25 Si1 -8.8(3) . . . . no
C31 N2 C25 N1 -178.18(18) . . . . no
C25 N2 C27 C26 0.1(2) . . . . no
C25 N2 C27 C30 179.53(19) . . . . no
C31 N2 C27 C26 178.95(18) . . . . no
C31 N2 C27 C30 -1.7(3) . . . . no
C33 N3 C32 Si1 -177.23(13) . . . . no
C33 N3 C32 N4 -0.3(2) . . . . no
C35 N3 C32 Si1 6.6(3) . . . . no
C35 N3 C32 N4 -176.51(17) . . . . no
C32 N3 C33 C34 0.9(2) . . . . no
C32 N3 C33 C36 -176.12(18) . . . . no
C35 N3 C33 C34 177.18(17) . . . . no
C35 N3 C33 C36 0.2(3) . . . . no
C34 N4 C32 Si1 176.02(15) . . . . no
C34 N4 C32 N3 -0.3(2) . . . . no
C38 N4 C32 Si1 -16.1(3) . . . . no
C38 N4 C32 N3 167.59(17) . . . . no
C32 N4 C34 C33 0.9(2) . . . . no
C32 N4 C34 C37 -177.62(18) . . . . no
C38 N4 C34 C33 -168.01(17) . . . . no
C38 N4 C34 C37 13.5(3) . . . . no
Si1 C1 C2 C3 -166.43(14) . . . . no
Si1 C1 C2 C7 16.4(3) . . . . no
C6 C1 C2 C3 7.5(3) . . . . no
C6 C1 C2 C7 -169.72(17) . . . . no
Si1 C1 C6 C5 166.87(15) . . . . no
Si1 C1 C6 C16 -17.1(2) . . . . no
C2 C1 C6 C5 -7.7(3) . . . . no
C2 C1 C6 C16 168.34(17) . . . . no
C1 C2 C3 C4 -2.0(3) . . . . no
C7 C2 C3 C4 175.36(18) . . . . no
C1 C2 C7 C8 63.0(3) . . . . no
C1 C2 C7 C12 -121.4(2) . . . . no
C3 C2 C7 C8 -114.2(2) . . . . no
C3 C2 C7 C12 61.4(3) . . . . no
C2 C3 C4 C5 -3.6(3) . . . . no
C3 C4 C5 C6 3.4(3) . . . . no
C4 C5 C6 C1 2.3(3) . . . . no
C4 C5 C6 C16 -173.99(18) . . . . no
C1 C6 C16 C17 -72.9(2) . . . . no
C1 C6 C16 C21 113.8(2) . . . . no
C5 C6 C16 C17 103.2(2) . . . . no
C5 C6 C16 C21 -70.0(2) . . . . no
C2 C7 C8 C9 -178.1(2) . . . . no
C2 C7 C8 C13 5.0(3) . . . . no
C12 C7 C8 C9 6.3(3) . . . . no
C12 C7 C8 C13 -170.6(2) . . . . no
C2 C7 C12 C11 179.4(2) . . . . no
C2 C7 C12 C15 -1.1(3) . . . . no
C8 C7 C12 C11 -5.1(3) . . . . no
C8 C7 C12 C15 174.5(2) . . . . no
C7 C8 C9 C10 -3.1(3) . . . . no
C13 C8 C9 C10 173.9(2) . . . . no
C8 C9 C10 C11 -1.3(3) . . . . no
C8 C9 C10 C14 -179.7(2) . . . . no
C9 C10 C11 C12 2.6(3) . . . . no
C14 C10 C11 C12 -179.0(2) . . . . no
C10 C11 C12 C7 0.6(3) . . . . no
C10 C11 C12 C15 -179.0(2) . . . . no
C6 C16 C17 C18 -179.18(18) . . . . no
C6 C16 C17 C22 -0.9(3) . . . . no
C21 C16 C17 C18 -5.7(3) . . . . no
C21 C16 C17 C22 172.64(19) . . . . no
C6 C16 C21 C20 177.99(18) . . . . no
C6 C16 C21 C24 -0.7(3) . . . . no
C17 C16 C21 C20 4.8(3) . . . . no
C17 C16 C21 C24 -173.80(19) . . . . no
C16 C17 C18 C19 2.1(3) . . . . no
C22 C17 C18 C19 -176.3(2) . . . . no
C17 C18 C19 C20 2.4(3) . . . . no
C17 C18 C19 C23 179.9(2) . . . . no
C18 C19 C20 C21 -3.3(3) . . . . no
C23 C19 C20 C21 179.2(2) . . . . no
C19 C20 C21 C16 -0.3(3) . . . . no
C19 C20 C21 C24 178.4(2) . . . . no
N1 C26 C27 N2 -0.8(2) . . . . no
N1 C26 C27 C30 179.9(2) . . . . no
C29 C26 C27 N2 177.8(2) . . . . no
C29 C26 C27 C30 -1.6(4) . . . . no
N3 C33 C34 N4 -1.0(2) . . . . no
N3 C33 C34 C37 177.3(2) . . . . no
C36 C33 C34 N4 175.65(19) . . . . no
C36 C33 C34 C37 -6.1(4) . . . . 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)
#
C30 H30B Cl2 0.9800 2.7000 3.594(2) 151.00 . yes
C35 H35C Cl2 0.9800 2.8000 3.658(2) 146.00 . yes
C36 H36C Cl2 0.9800 2.6900 3.602(2) 155.00 . yes
C38 H38B N5 0.9800 2.6100 3.498(3) 150.00 2_666 yes
C38 H38C N5 0.9800 2.5000 3.338(3) 143.00 1_655 yes
C40 H40A Cl2 0.9800 2.7200 3.698(3) 173.00 2_666 yes
C40 H40B Cl2 0.9800 2.6500 3.585(2) 159.00 1_465 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
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile, Diethylether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_compound_4a
_database_code_depnum_ccdc_archive 'CCDC 1870255'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H49 Au Cl N4 Si, 2(C2 H3 N), Cl'
_chemical_formula_structural     ?
_chemical_formula_sum            'C42 H55 Au1 Cl2 N6 Si1'
_chemical_formula_iupac          ?
_chemical_formula_weight         939.88
_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'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 ' 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                   11.8216(4)
_cell_length_b                   12.5459(5)
_cell_length_c                   15.1586(6)
_cell_angle_alpha                89.892(1)
_cell_angle_beta                 88.954(1)
_cell_angle_gamma                68.401(1)
_cell_volume                     2089.97(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.9780
_cell_measurement_theta_max      32.0268
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.135
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    3.713
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.5713
_exptl_absorpt_correction_T_max  0.7464

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           10 s per frame
dx                                  34 mm
2273 frames measured in 4 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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            78718
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.20
_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             7652
# number of observed reflections (> n sig(I))
_reflns_number_gt                7541
_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)+(0.0171P)²+1.6279P] 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         7652
_refine_ls_number_parameters     514
_refine_ls_number_restraints     75
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0135
_refine_ls_wR_factor_ref         0.0346
_refine_ls_wR_factor_gt          0.0344
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.064

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

# 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 0.53339(2) 0.38460(2) 0.78390(2) 1.000 0.0080(1) d . . .
Cl1 Cl Uani 0.74421(4) 0.30975(4) 0.80862(3) 1.000 0.0186(1) d . . .
Si1 Si Uani 0.33002(4) 0.46663(4) 0.75801(3) 1.000 0.0068(1) d . . .
Cl2 Cl Uani 0.24489(4) 0.91780(4) 0.59684(3) 1.000 0.0196(1) d . . .
N1 N Uani 0.31205(13) 0.65433(12) 0.88090(9) 1.000 0.0093(4) d . . .
N2 N Uani 0.18310(13) 0.71644(12) 0.77707(9) 1.000 0.0086(4) d . . .
N3 N Uani 0.37084(13) 0.57833(12) 0.59974(9) 1.000 0.0086(4) d . . .
N4 N Uani 0.24414(13) 0.49717(12) 0.56932(9) 1.000 0.0093(4) d . . .
C1 C Uani 0.22988(15) 0.37815(14) 0.77720(10) 1.000 0.0083(4) d . . .
C2 C Uani 0.27628(15) 0.26205(14) 0.74652(11) 1.000 0.0094(5) d . . .
C3 C Uani 0.19827(17) 0.20135(15) 0.73921(11) 1.000 0.0129(5) d . . .
C4 C Uani 0.07644(17) 0.25118(15) 0.76437(12) 1.000 0.0141(5) d . . .
C5 C Uani 0.03301(16) 0.35999(15) 0.80186(11) 1.000 0.0126(5) d . . .
C6 C Uani 0.10752(15) 0.42379(14) 0.80976(11) 1.000 0.0096(4) d . . .
C7 C Uani 0.40913(16) 0.19426(14) 0.72712(12) 1.000 0.0108(5) d . . .
C8 C Uani 0.48704(17) 0.15365(14) 0.79919(12) 1.000 0.0141(5) d . . .
C9 C Uani 0.60968(17) 0.08909(15) 0.78341(14) 1.000 0.0189(6) d . . .
C10 C Uani 0.65730(17) 0.06096(16) 0.69837(15) 1.000 0.0213(6) d . . .
C11 C Uani 0.57820(17) 0.09382(15) 0.62831(13) 1.000 0.0187(5) d . . .
C12 C Uani 0.45426(17) 0.15954(14) 0.64095(12) 1.000 0.0140(5) d . . .
C13 C Uani 0.44022(18) 0.17610(17) 0.89361(12) 1.000 0.0200(5) d . . .
C14 C Uani 0.7911(2) -0.0070(2) 0.68222(19) 1.000 0.0377(8) d . . .
C15 C Uani 0.37496(18) 0.18777(16) 0.56109(12) 1.000 0.0187(5) d . . .
C16 C Uani 0.05451(15) 0.53683(15) 0.85749(11) 1.000 0.0107(5) d . . .
C17 C Uani -0.04856(16) 0.62595(15) 0.82666(11) 1.000 0.0131(5) d . . .
C18 C Uani -0.09290(17) 0.73017(16) 0.87283(12) 1.000 0.0172(5) d . . .
C19 C Uani -0.03853(18) 0.74768(16) 0.94877(12) 1.000 0.0186(5) d . . .
C20 C Uani 0.05947(18) 0.65662(16) 0.98123(12) 1.000 0.0166(5) d . . .
C21 C Uani 0.10502(16) 0.55081(15) 0.93861(11) 1.000 0.0127(5) d . . .
C22 C Uani -0.11588(17) 0.61421(16) 0.74589(12) 1.000 0.0175(5) d . . .
C23 C Uani -0.0860(2) 0.86145(18) 0.99642(14) 1.000 0.0299(7) d . . .
C24 C Uani 0.20271(17) 0.45202(16) 0.98200(12) 1.000 0.0165(5) d . . .
C25 C Uani 0.26614(15) 0.61896(14) 0.81018(11) 1.000 0.0081(4) d . . .
C26 C Uani 0.17734(16) 0.81117(15) 0.82645(11) 1.000 0.0115(5) d . . .
C27 C Uani 0.25820(16) 0.77165(15) 0.89208(11) 1.000 0.0117(5) d . . .
C28 C Uani 0.10824(15) 0.72698(15) 0.69916(11) 1.000 0.0115(5) d . . .
C29 C Uani 0.09302(18) 0.92982(15) 0.80601(12) 1.000 0.0175(5) d . . .
C30 C Uani 0.28986(19) 0.83256(16) 0.96656(13) 1.000 0.0198(6) d . . .
C31 C Uani 0.40180(16) 0.58392(15) 0.94297(11) 1.000 0.0128(5) d . . .
C32 C Uani 0.30953(15) 0.51586(14) 0.63593(11) 1.000 0.0082(4) d . . .
C33 C Uani 0.34418(16) 0.59908(14) 0.51123(11) 1.000 0.0109(5) d . . .
C34 C Uani 0.26529(16) 0.54723(14) 0.49168(11) 1.000 0.0112(5) d . . .
C35 C Uani 0.44902(16) 0.62676(15) 0.64591(11) 1.000 0.0121(5) d . . .
C36 C Uani 0.39305(17) 0.67149(15) 0.45628(12) 1.000 0.0157(5) d . . .
C37 C Uani 0.20876(18) 0.53662(16) 0.40667(12) 1.000 0.0167(5) d . . .
C38 C Uani 0.14514(16) 0.45293(15) 0.57514(11) 1.000 0.0127(5) d . . .
N5 N Uani -0.05442(17) 0.73364(15) 0.53104(12) 1.000 0.0270(5) d . . .
C39 C Uani -0.01246(18) 0.78749(17) 0.49034(13) 1.000 0.0216(6) d . . .
C40 C Uani 0.0428(2) 0.85506(18) 0.43954(14) 1.000 0.0252(6) d . . .
N6 N Uani 0.5732(14) 0.7269(7) 0.8505(6) 0.580(8) 0.045(2) d DUP A 1
C41 C Uani 0.540(2) 0.7850(16) 0.7922(14) 0.580(8) 0.0374(18) d DUP A 1
C42 C Uani 0.5216(5) 0.8619(4) 0.7154(4) 0.580(8) 0.0416(16) d DUP A 1
N6A N Uani 0.5719(18) 0.7033(8) 0.8346(9) 0.420(8) 0.0350(19) d DUP A 2
C41A C Uani 0.534(3) 0.789(2) 0.801(2) 0.420(8) 0.0391(19) d DUP A 2
C42A C Uani 0.4511(7) 0.8986(5) 0.7639(5) 0.420(8) 0.0393(19) d DUP A 2
H3 H Uiso 0.22910 0.12520 0.71680 1.000 0.0160 c RU . .
H4 H Uiso 0.02320 0.21110 0.75600 1.000 0.0170 c RU . .
H5 H Uiso -0.04900 0.39170 0.82260 1.000 0.0150 c RU . .
H9 H Uiso 0.66220 0.06360 0.83210 1.000 0.0230 c RU . .
H11 H Uiso 0.60890 0.07120 0.57020 1.000 0.0220 c RU . .
H13A H Uiso 0.44050 0.25040 0.91310 1.000 0.0300 c RU . .
H13B H Uiso 0.49280 0.11550 0.93160 1.000 0.0300 c RU . .
H13C H Uiso 0.35710 0.17690 0.89720 1.000 0.0300 c RU . .
H14A H Uiso 0.80820 -0.01550 0.61860 1.000 0.0560 c RU . .
H14B H Uiso 0.81280 -0.08300 0.70890 1.000 0.0560 c RU . .
H14C H Uiso 0.83920 0.03330 0.70870 1.000 0.0560 c RU . .
H15A H Uiso 0.35340 0.26890 0.54640 1.000 0.0280 c RU . .
H15B H Uiso 0.30070 0.17260 0.57370 1.000 0.0280 c RU . .
H15C H Uiso 0.41920 0.14020 0.51110 1.000 0.0280 c RU . .
H18 H Uiso -0.16220 0.79060 0.85150 1.000 0.0210 c RU . .
H20 H Uiso 0.09630 0.66700 1.03400 1.000 0.0200 c RU . .
H22A H Uiso -0.14780 0.68800 0.71540 1.000 0.0260 c RU . .
H22B H Uiso -0.18340 0.59080 0.76360 1.000 0.0260 c RU . .
H22C H Uiso -0.06010 0.55620 0.70620 1.000 0.0260 c RU . .
H23A H Uiso -0.01830 0.88620 1.00860 1.000 0.0450 c RU . .
H23B H Uiso -0.12550 0.85350 1.05210 1.000 0.0450 c RU . .
H23C H Uiso -0.14520 0.91860 0.95950 1.000 0.0450 c RU . .
H24A H Uiso 0.17370 0.38890 0.99110 1.000 0.0250 c RU . .
H24B H Uiso 0.22200 0.47700 1.03910 1.000 0.0250 c RU . .
H24C H Uiso 0.27590 0.42590 0.94410 1.000 0.0250 c RU . .
H28A H Uiso 0.14550 0.75130 0.64860 1.000 0.0170 c RU . .
H28B H Uiso 0.02660 0.78400 0.71070 1.000 0.0170 c RU . .
H28C H Uiso 0.10260 0.65270 0.68600 1.000 0.0170 c RU . .
H29A H Uiso 0.10660 0.94820 0.74480 1.000 0.0260 c RU . .
H29B H Uiso 0.10840 0.98430 0.84580 1.000 0.0260 c RU . .
H29C H Uiso 0.00870 0.93500 0.81400 1.000 0.0260 c RU . .
H30A H Uiso 0.37770 0.81550 0.96540 1.000 0.0300 c RU . .
H30B H Uiso 0.26640 0.80690 1.02270 1.000 0.0300 c RU . .
H30C H Uiso 0.24630 0.91540 0.96060 1.000 0.0300 c RU . .
H31A H Uiso 0.42770 0.50310 0.92570 1.000 0.0190 c RU . .
H31B H Uiso 0.36550 0.59430 1.00250 1.000 0.0190 c RU . .
H31C H Uiso 0.47240 0.60710 0.94240 1.000 0.0190 c RU . .
H35A H Uiso 0.52470 0.61110 0.61180 1.000 0.0180 c RU . .
H35B H Uiso 0.46800 0.59180 0.70430 1.000 0.0180 c RU . .
H35C H Uiso 0.40670 0.70980 0.65250 1.000 0.0180 c RU . .
H36A H Uiso 0.36270 0.67580 0.39610 1.000 0.0240 c RU . .
H36B H Uiso 0.48220 0.63750 0.45480 1.000 0.0240 c RU . .
H36C H Uiso 0.36650 0.74880 0.48180 1.000 0.0240 c RU . .
H37A H Uiso 0.23690 0.57560 0.36000 1.000 0.0250 c RU . .
H37B H Uiso 0.12000 0.57190 0.41280 1.000 0.0250 c RU . .
H37C H Uiso 0.23220 0.45540 0.39130 1.000 0.0250 c RU . .
H38A H Uiso 0.06660 0.51700 0.57320 1.000 0.0190 c RU . .
H38B H Uiso 0.15070 0.41130 0.63070 1.000 0.0190 c RU . .
H38C H Uiso 0.15210 0.40090 0.52540 1.000 0.0190 c RU . .
H40A H Uiso 0.08830 0.80990 0.38900 1.000 0.0380 c RU . .
H40B H Uiso 0.09830 0.87580 0.47700 1.000 0.0380 c RU . .
H40C H Uiso -0.02100 0.92490 0.41850 1.000 0.0380 c RU . .
H42A H Uiso 0.58120 0.82380 0.66870 0.580(8) 0.0620 c RUP A 1
H42B H Uiso 0.53190 0.93280 0.73320 0.580(8) 0.0620 c RUP A 1
H42C H Uiso 0.43920 0.88010 0.69340 0.580(8) 0.0620 c RUP A 1
H42D H Uiso 0.49860 0.93470 0.72990 0.420(8) 0.0590 c RUP A 2
H42E H Uiso 0.40660 0.95010 0.81190 0.420(8) 0.0590 c RUP A 2
H42F H Uiso 0.39330 0.88340 0.72510 0.420(8) 0.0590 c RUP A 2


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

# 10. MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.3544(6) . . yes
Au1 Si1 2.2813(6) . . yes
Si1 C1 1.9162(19) . . yes
Si1 C25 1.9415(17) . . yes
Si1 C32 1.9408(17) . . yes
N1 C25 1.357(2) . . yes
N1 C27 1.381(2) . . yes
N1 C31 1.461(2) . . yes
N2 C25 1.358(2) . . yes
N2 C26 1.385(2) . . yes
N2 C28 1.465(2) . . yes
N3 C32 1.357(2) . . yes
N3 C33 1.386(2) . . yes
N3 C35 1.467(2) . . yes
N4 C32 1.355(2) . . yes
N4 C34 1.394(2) . . yes
N4 C38 1.470(3) . . yes
C1 C2 1.430(2) . . no
C1 C6 1.424(3) . . no
C2 C3 1.401(3) . . no
C2 C7 1.509(3) . . no
C3 C4 1.389(3) . . no
C4 C5 1.388(2) . . no
C5 C6 1.398(3) . . no
C6 C16 1.504(2) . . no
C7 C8 1.411(3) . . no
C7 C12 1.409(3) . . no
C8 C9 1.392(3) . . no
C8 C13 1.514(3) . . no
C9 C10 1.390(3) . . no
C10 C11 1.387(3) . . no
C10 C14 1.511(3) . . no
C11 C12 1.402(3) . . no
C12 C15 1.505(3) . . no
C16 C17 1.403(3) . . no
C16 C21 1.416(2) . . no
C17 C18 1.400(3) . . no
C17 C22 1.509(3) . . no
C18 C19 1.385(3) . . no
C19 C20 1.391(3) . . no
C19 C23 1.508(3) . . no
C20 C21 1.391(3) . . no
C21 C24 1.508(3) . . no
C26 C27 1.354(3) . . no
C26 C29 1.491(3) . . no
C27 C30 1.493(3) . . no
C33 C34 1.356(3) . . no
C33 C36 1.490(3) . . no
C34 C37 1.491(3) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
N5 C39 1.148(3) . . yes
C9 H9 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C13 H13A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C15 H15A 0.9800 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C23 H23A 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C29 H29A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31A 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38A 0.9800 . . no
C39 C40 1.458(3) . . no
N6 C41 1.13(2) . . yes
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C40 H40A 0.9800 . . no
C41 C42 1.48(2) . . no
N6A C41A 1.13(3) . . yes
C42 H42B 0.9800 . . no
C42 H42C 0.9800 . . no
C42 H42A 0.9800 . . no
C41A C42A 1.48(3) . . no
C42A H42D 0.9800 . . no
C42A H42E 0.9800 . . no
C42A H42F 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Au1 Si1 176.81(2) . . . yes
Au1 Si1 C1 119.02(6) . . . yes
Au1 Si1 C25 109.32(6) . . . yes
Au1 Si1 C32 108.23(6) . . . yes
C1 Si1 C25 114.51(8) . . . yes
C1 Si1 C32 106.63(7) . . . yes
C25 Si1 C32 96.49(7) . . . yes
C25 N1 C27 111.01(14) . . . yes
C25 N1 C31 127.92(14) . . . yes
C27 N1 C31 121.01(14) . . . yes
C25 N2 C26 110.95(14) . . . yes
C25 N2 C28 127.23(14) . . . yes
C26 N2 C28 121.82(14) . . . yes
C32 N3 C33 110.97(15) . . . yes
C32 N3 C35 126.75(14) . . . yes
C33 N3 C35 122.15(15) . . . yes
C32 N4 C34 110.42(15) . . . yes
C32 N4 C38 128.02(14) . . . yes
C34 N4 C38 120.49(15) . . . yes
Si1 C1 C2 117.29(13) . . . yes
Si1 C1 C6 124.42(12) . . . yes
C2 C1 C6 117.82(16) . . . no
C1 C2 C3 120.05(17) . . . no
C1 C2 C7 124.07(16) . . . no
C3 C2 C7 115.71(15) . . . no
C2 C3 C4 120.82(16) . . . no
C3 C4 C5 119.56(18) . . . no
C4 C5 C6 121.34(18) . . . no
C1 C6 C5 119.87(15) . . . no
C1 C6 C16 122.98(16) . . . no
C5 C6 C16 117.08(16) . . . no
C2 C7 C8 118.03(16) . . . no
C2 C7 C12 122.28(17) . . . no
C8 C7 C12 119.28(17) . . . no
C7 C8 C9 119.37(17) . . . no
C7 C8 C13 121.68(18) . . . no
C9 C8 C13 118.93(17) . . . no
C8 C9 C10 121.79(19) . . . no
C9 C10 C11 118.33(19) . . . no
C9 C10 C14 121.2(2) . . . no
C11 C10 C14 120.5(2) . . . no
C10 C11 C12 121.79(18) . . . no
C7 C12 C11 119.07(17) . . . no
C7 C12 C15 123.07(18) . . . no
C11 C12 C15 117.85(17) . . . no
C6 C16 C17 121.64(15) . . . no
C6 C16 C21 119.03(16) . . . no
C17 C16 C21 119.20(16) . . . no
C16 C17 C18 119.28(16) . . . no
C16 C17 C22 122.81(16) . . . no
C18 C17 C22 117.91(16) . . . no
C17 C18 C19 121.85(18) . . . no
C18 C19 C20 118.24(17) . . . no
C18 C19 C23 121.04(18) . . . no
C20 C19 C23 120.71(18) . . . no
C19 C20 C21 121.88(18) . . . no
C16 C21 C20 119.22(17) . . . no
C16 C21 C24 121.45(16) . . . no
C20 C21 C24 119.26(16) . . . no
Si1 C25 N1 125.83(13) . . . yes
Si1 C25 N2 128.59(13) . . . yes
N1 C25 N2 104.66(14) . . . yes
N2 C26 C27 106.55(15) . . . yes
N2 C26 C29 122.83(16) . . . yes
C27 C26 C29 130.61(17) . . . no
N1 C27 C26 106.84(15) . . . yes
N1 C27 C30 122.02(16) . . . yes
C26 C27 C30 131.14(17) . . . no
Si1 C32 N3 121.93(13) . . . yes
Si1 C32 N4 132.80(13) . . . yes
N3 C32 N4 105.22(14) . . . yes
N3 C33 C34 106.52(15) . . . yes
N3 C33 C36 122.52(16) . . . yes
C34 C33 C36 130.87(16) . . . no
N4 C34 C33 106.87(15) . . . yes
N4 C34 C37 122.16(17) . . . yes
C33 C34 C37 130.95(17) . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C8 C13 H13A 109.00 . . . no
C8 C13 H13B 109.00 . . . no
C8 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C10 C14 H14A 110.00 . . . no
C10 C14 H14B 110.00 . . . no
C10 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C12 C15 H15A 109.00 . . . no
C12 C15 H15B 109.00 . . . no
C12 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 110.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C19 C23 H23A 110.00 . . . no
C19 C23 H23B 109.00 . . . no
C19 C23 H23C 109.00 . . . no
H23A C23 H23B 110.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C21 C24 H24A 109.00 . . . no
C21 C24 H24B 109.00 . . . no
C21 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 110.00 . . . no
H24B C24 H24C 109.00 . . . no
N2 C28 H28A 110.00 . . . no
N2 C28 H28B 109.00 . . . no
N2 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 110.00 . . . no
C26 C29 H29A 109.00 . . . no
C26 C29 H29B 109.00 . . . no
C26 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 110.00 . . . no
H29B C29 H29C 109.00 . . . no
C27 C30 H30A 110.00 . . . no
C27 C30 H30B 110.00 . . . no
C27 C30 H30C 110.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
N1 C31 H31A 109.00 . . . no
N1 C31 H31B 109.00 . . . no
N1 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
N3 C35 H35A 110.00 . . . no
N3 C35 H35B 109.00 . . . no
N3 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C33 C36 H36A 109.00 . . . no
C33 C36 H36B 109.00 . . . no
C33 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 110.00 . . . no
H36B C36 H36C 109.00 . . . no
C34 C37 H37A 109.00 . . . no
C34 C37 H37B 109.00 . . . no
C34 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
N4 C38 H38A 109.00 . . . no
N4 C38 H38B 109.00 . . . no
N4 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
N5 C39 C40 179.0(2) . . . yes
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 110.00 . . . no
C39 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 110.00 . . . no
H40B C40 H40C 109.00 . . . no
N6 C41 C42 168(2) . . . yes
C41 C42 H42A 110.00 . . . no
C41 C42 H42B 110.00 . . . no
C41 C42 H42C 109.00 . . . no
H42A C42 H42B 109.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 109.00 . . . no
N6A C41A C42A 164(3) . . . yes
C41A C42A H42D 110.00 . . . no
C41A C42A H42E 110.00 . . . no
C41A C42A H42F 109.00 . . . no
H42D C42A H42E 109.00 . . . no
H42D C42A H42F 109.00 . . . no
H42E C42A H42F 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 Si1 C1 C2 -43.22(14) . . . . no
Au1 Si1 C1 C6 144.85(12) . . . . no
C25 Si1 C1 C2 -175.19(12) . . . . no
C25 Si1 C1 C6 12.88(17) . . . . no
C32 Si1 C1 C2 79.39(14) . . . . no
C32 Si1 C1 C6 -92.54(15) . . . . no
Au1 Si1 C25 N1 -27.30(17) . . . . no
Au1 Si1 C25 N2 139.98(16) . . . . no
C1 Si1 C25 N1 109.15(16) . . . . no
C1 Si1 C25 N2 -83.57(18) . . . . no
C32 Si1 C25 N1 -139.23(16) . . . . no
C32 Si1 C25 N2 28.05(18) . . . . no
Au1 Si1 C32 N3 -49.10(15) . . . . no
Au1 Si1 C32 N4 127.78(16) . . . . no
C1 Si1 C32 N3 -178.25(13) . . . . no
C1 Si1 C32 N4 -1.37(19) . . . . no
C25 Si1 C32 N3 63.74(15) . . . . no
C25 Si1 C32 N4 -119.39(17) . . . . no
C27 N1 C25 Si1 170.09(13) . . . . no
C27 N1 C25 N2 0.3(2) . . . . no
C31 N1 C25 Si1 -12.7(3) . . . . no
C31 N1 C25 N2 177.51(17) . . . . no
C25 N1 C27 C26 -0.6(2) . . . . no
C25 N1 C27 C30 178.40(18) . . . . no
C31 N1 C27 C26 -177.94(16) . . . . no
C31 N1 C27 C30 1.0(3) . . . . no
C26 N2 C25 Si1 -169.37(14) . . . . no
C26 N2 C25 N1 0.0(2) . . . . no
C28 N2 C25 Si1 9.5(3) . . . . no
C28 N2 C25 N1 178.87(16) . . . . no
C25 N2 C26 C27 -0.3(2) . . . . no
C25 N2 C26 C29 -179.35(17) . . . . no
C28 N2 C26 C27 -179.27(16) . . . . no
C28 N2 C26 C29 1.7(3) . . . . no
C33 N3 C32 Si1 177.77(12) . . . . no
C33 N3 C32 N4 0.14(19) . . . . no
C35 N3 C32 Si1 -6.4(2) . . . . no
C35 N3 C32 N4 175.98(15) . . . . no
C32 N3 C33 C34 -0.6(2) . . . . no
C32 N3 C33 C36 176.32(16) . . . . no
C35 N3 C33 C34 -176.69(15) . . . . no
C35 N3 C33 C36 0.3(3) . . . . no
C34 N4 C32 Si1 -176.86(14) . . . . no
C34 N4 C32 N3 0.39(19) . . . . no
C38 N4 C32 Si1 15.1(3) . . . . no
C38 N4 C32 N3 -167.63(15) . . . . no
C32 N4 C34 C33 -0.8(2) . . . . no
C32 N4 C34 C37 177.70(16) . . . . no
C38 N4 C34 C33 168.27(15) . . . . no
C38 N4 C34 C37 -13.3(2) . . . . no
Si1 C1 C2 C3 -164.90(13) . . . . no
Si1 C1 C2 C7 20.1(2) . . . . no
C6 C1 C2 C3 7.6(2) . . . . no
C6 C1 C2 C7 -167.47(16) . . . . no
Si1 C1 C6 C5 164.76(13) . . . . no
Si1 C1 C6 C16 -18.6(2) . . . . no
C2 C1 C6 C5 -7.1(2) . . . . no
C2 C1 C6 C16 169.54(15) . . . . no
C1 C2 C3 C4 -2.3(3) . . . . no
C7 C2 C3 C4 173.18(16) . . . . no
C1 C2 C7 C8 74.8(2) . . . . no
C1 C2 C7 C12 -112.7(2) . . . . no
C3 C2 C7 C8 -100.49(19) . . . . no
C3 C2 C7 C12 72.1(2) . . . . no
C2 C3 C4 C5 -3.7(3) . . . . no
C3 C4 C5 C6 4.2(3) . . . . no
C4 C5 C6 C1 1.4(3) . . . . no
C4 C5 C6 C16 -175.49(16) . . . . no
C1 C6 C16 C17 121.7(2) . . . . no
C1 C6 C16 C21 -62.5(2) . . . . no
C5 C6 C16 C17 -61.5(2) . . . . no
C5 C6 C16 C21 114.2(2) . . . . no
C2 C7 C8 C9 178.86(16) . . . . no
C2 C7 C8 C13 0.3(3) . . . . no
C12 C7 C8 C9 6.1(3) . . . . no
C12 C7 C8 C13 -172.50(17) . . . . no
C2 C7 C12 C11 -178.12(16) . . . . no
C2 C7 C12 C15 0.7(3) . . . . no
C8 C7 C12 C11 -5.6(3) . . . . no
C8 C7 C12 C15 173.15(17) . . . . no
C7 C8 C9 C10 -1.6(3) . . . . no
C13 C8 C9 C10 177.01(18) . . . . no
C8 C9 C10 C11 -3.3(3) . . . . no
C8 C9 C10 C14 178.67(19) . . . . no
C9 C10 C11 C12 3.7(3) . . . . no
C14 C10 C11 C12 -178.23(18) . . . . no
C10 C11 C12 C7 0.7(3) . . . . no
C10 C11 C12 C15 -178.10(18) . . . . no
C6 C16 C17 C18 -178.90(17) . . . . no
C6 C16 C17 C22 2.0(3) . . . . no
C21 C16 C17 C18 5.4(3) . . . . no
C21 C16 C17 C22 -173.69(17) . . . . no
C6 C16 C21 C20 177.46(18) . . . . no
C6 C16 C21 C24 -5.6(3) . . . . no
C17 C16 C21 C20 -6.7(3) . . . . no
C17 C16 C21 C24 170.20(18) . . . . no
C16 C17 C18 C19 -0.6(3) . . . . no
C22 C17 C18 C19 178.53(19) . . . . no
C17 C18 C19 C20 -2.9(3) . . . . no
C17 C18 C19 C23 178.63(19) . . . . no
C18 C19 C20 C21 1.5(3) . . . . no
C23 C19 C20 C21 179.98(19) . . . . no
C19 C20 C21 C16 3.3(3) . . . . no
C19 C20 C21 C24 -173.67(19) . . . . no
N2 C26 C27 N1 0.5(2) . . . . no
N2 C26 C27 C30 -178.3(2) . . . . no
C29 C26 C27 N1 179.44(19) . . . . no
C29 C26 C27 C30 0.6(4) . . . . no
N3 C33 C34 N4 0.83(19) . . . . no
N3 C33 C34 C37 -177.47(18) . . . . no
C36 C33 C34 N4 -175.76(18) . . . . no
C36 C33 C34 C37 6.0(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C29 H29A Cl2 0.9800 2.6900 3.591(2) 152.00 . yes
C31 H31C N6 0.9800 2.6200 3.443(14) 142.00 . yes
C31 H31C N6A 0.9800 2.5500 3.328(18) 137.00 . yes
C35 H35C Cl2 0.9800 2.7500 3.6438(18) 152.00 . yes
C36 H36C Cl2 0.9800 2.7000 3.6140(18) 156.00 . yes
C38 H38C N5 0.9800 2.5300 3.338(3) 140.00 2_566 yes
C40 H40B Cl2 0.9800 2.7200 3.690(2) 173.00 . yes
C40 H40C Cl2 0.9800 2.6700 3.594(2) 157.00 2_576 yes
C42 H42C Cl2 0.9800 2.6400 3.598(6) 166.00 . yes



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile, Diethylether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1870257'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_vrf_PLAT112_compound_5          
;
PROBLEM:  ADDSYM Detects New (Pseudo) Symm. Elem B
RESPONSE: 
           No real symmetry element was found.
           Refinement using a higher symmetry space group was not successful.
;

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H24 Au N4, C2 H3 N, 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 H27 Au Cl N5'
_chemical_formula_iupac          ?
_chemical_formula_weight         521.85
_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'
N N 0.0061 0.0033 ' 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                   9.656(2)
_cell_length_b                   10.844(3)
_cell_length_c                   19.427(5)
_cell_angle_alpha                76.210(7)
_cell_angle_beta                 79.390(8)
_cell_angle_gamma                88.399(7)
_cell_volume                     1941.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9668
_cell_measurement_theta_min      2.4403
_cell_measurement_theta_max      26.4329
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.120
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    7.721
_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 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.4181
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           6 s per frame
dx                                  38 mm
1782 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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            59756
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.68
_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             7387
# number of observed reflections (> n sig(I))
_reflns_number_gt                6833
_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)+(0.0411P)²+2.0259P] 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     'shelxl-2014/7 (sheldrick 2014'
_refine_ls_extinction_coef       0.00352(15)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7387
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.385
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.154

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

# 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 0.34519(2) 0.42613(2) 0.49512(2) 1.000 0.0183(1) d . . .
Au2 Au Uani 0.82780(2) 0.42192(2) 0.00597(2) 1.000 0.0201(1) d . . .
Cl1 Cl Uani 0.94095(9) 0.14896(8) 0.33353(4) 1.000 0.0213(2) d . . .
N1 N Uani 0.2731(3) 0.6664(3) 0.38999(17) 1.000 0.0208(9) d . . .
Cl2 Cl Uani 0.58915(9) 0.85535(8) 0.17095(5) 1.000 0.0233(2) d . . .
N2 N Uani 0.1351(3) 0.6386(3) 0.49190(17) 1.000 0.0194(9) d . . .
N3 N Uani 0.3921(3) 0.1785(3) 0.59942(17) 1.000 0.0205(9) d . . .
N4 N Uani 0.5469(3) 0.2052(3) 0.50301(17) 1.000 0.0192(9) d . . .
C1 C Uani 0.2468(4) 0.5885(4) 0.4557(2) 1.000 0.0190(10) d . . .
C2 C Uani 0.1803(4) 0.7657(4) 0.3839(2) 1.000 0.0217(10) d . . .
C3 C Uani 0.0922(4) 0.7474(4) 0.4491(2) 1.000 0.0204(10) d . . .
C4 C Uani 0.3845(4) 0.6495(4) 0.3316(2) 1.000 0.0288(11) d . . .
C5 C Uani 0.1878(5) 0.8675(4) 0.3163(2) 1.000 0.0336(12) d . . .
C6 C Uani -0.0287(4) 0.8242(4) 0.4751(2) 1.000 0.0296(12) d . . .
C7 C Uani 0.0651(4) 0.5833(4) 0.5660(2) 1.000 0.0265(11) d . . .
C8 C Uani 0.4332(4) 0.2594(4) 0.5355(2) 1.000 0.0197(10) d . . .
C9 C Uani 0.4783(4) 0.0749(4) 0.6088(2) 1.000 0.0217(11) d . . .
C10 C Uani 0.5776(4) 0.0908(4) 0.5477(2) 1.000 0.0217(11) d . . .
C11 C Uani 0.2678(4) 0.1934(4) 0.6531(2) 1.000 0.0297(11) d . . .
C12 C Uani 0.4590(5) -0.0294(4) 0.6761(2) 1.000 0.0347(14) d . . .
C13 C Uani 0.6968(4) 0.0090(4) 0.5271(2) 1.000 0.0285(12) d . . .
C14 C Uani 0.6191(4) 0.2580(4) 0.4297(2) 1.000 0.0253(11) d . . .
N5 N Uani 0.7556(3) 0.6631(3) -0.09601(17) 1.000 0.0217(9) d . . .
N6 N Uani 0.6158(3) 0.6352(3) 0.00546(18) 1.000 0.0224(9) d . . .
N7 N Uani 0.8861(3) 0.1745(3) 0.10661(17) 1.000 0.0207(9) d . . .
N8 N Uani 1.0344(3) 0.2045(3) 0.00827(17) 1.000 0.0193(9) d . . .
C15 C Uani 0.7265(4) 0.5837(4) -0.0303(2) 1.000 0.0213(11) d . . .
C16 C Uani 0.6650(4) 0.7643(4) -0.1025(2) 1.000 0.0237(11) d . . .
C17 C Uani 0.5767(4) 0.7456(4) -0.0375(2) 1.000 0.0242(11) d . . .
C18 C Uani 0.8675(4) 0.6413(4) -0.1534(2) 1.000 0.0298(11) d . . .
C19 C Uani 0.6747(5) 0.8689(4) -0.1687(2) 1.000 0.0335(12) d . . .
C20 C Uani 0.4574(4) 0.8248(4) -0.0117(3) 1.000 0.0329(14) d . . .
C21 C Uani 0.5473(4) 0.5829(4) 0.0802(2) 1.000 0.0294(12) d . . .
C22 C Uani 0.9222(4) 0.2566(4) 0.0427(2) 1.000 0.0201(10) d . . .
C23 C Uani 0.9746(4) 0.0723(3) 0.1136(2) 1.000 0.0205(10) d . . .
C24 C Uani 1.0702(4) 0.0907(4) 0.0513(2) 1.000 0.0224(11) d . . .
C25 C Uani 0.7656(4) 0.1878(4) 0.1623(2) 1.000 0.0295(11) d . . .
C26 C Uani 0.9603(5) -0.0341(4) 0.1802(2) 1.000 0.0305(12) d . . .
C27 C Uani 1.1893(4) 0.0113(4) 0.0278(2) 1.000 0.0281(12) d . . .
C28 C Uani 1.1021(4) 0.2593(4) -0.0661(2) 1.000 0.0264(11) d . . .
N9 N Uani 0.4908(5) 0.3681(4) 0.2426(3) 1.000 0.0514(14) d . . .
C29 C Uani 0.3854(4) 0.3557(4) 0.2796(2) 1.000 0.0335(12) d . . .
C30 C Uani 0.2484(5) 0.3430(5) 0.3270(3) 1.000 0.0479(17) d . . .
N10 N Uani 1.0228(6) 0.6057(5) 0.2591(3) 1.000 0.0624(17) d . . .
C31 C Uani 0.9189(5) 0.5708(4) 0.2523(2) 1.000 0.0492(19) d . . .
C32 C Uani 0.7858(7) 0.5276(8) 0.2436(4) 1.000 0.099(3) d . . .
H4A H Uiso 0.34300 0.62430 0.29460 1.000 0.0430 c RU . .
H4B H Uiso 0.44820 0.58330 0.35050 1.000 0.0430 c RU . .
H4C H Uiso 0.43740 0.72950 0.31040 1.000 0.0430 c RU . .
H5A H Uiso 0.28390 0.90290 0.30070 1.000 0.0500 c RU . .
H5B H Uiso 0.12220 0.93490 0.32520 1.000 0.0500 c RU . .
H5C H Uiso 0.16230 0.83160 0.27850 1.000 0.0500 c RU . .
H6A H Uiso -0.03800 0.89990 0.43700 1.000 0.0450 c RU . .
H6B H Uiso -0.01150 0.85000 0.51780 1.000 0.0450 c RU . .
H6C H Uiso -0.11570 0.77300 0.48740 1.000 0.0450 c RU . .
H7A H Uiso -0.03230 0.55980 0.56630 1.000 0.0400 c RU . .
H7B H Uiso 0.06530 0.64570 0.59520 1.000 0.0400 c RU . .
H7C H Uiso 0.11550 0.50750 0.58620 1.000 0.0400 c RU . .
H11A H Uiso 0.22020 0.27220 0.63490 1.000 0.0450 c RU . .
H11B H Uiso 0.29740 0.19680 0.69820 1.000 0.0450 c RU . .
H11C H Uiso 0.20290 0.12110 0.66190 1.000 0.0450 c RU . .
H12A H Uiso 0.36980 -0.07470 0.68130 1.000 0.0520 c RU . .
H12B H Uiso 0.45740 0.00690 0.71780 1.000 0.0520 c RU . .
H12C H Uiso 0.53710 -0.08870 0.67300 1.000 0.0520 c RU . .
H13A H Uiso 0.67020 -0.04030 0.49520 1.000 0.0430 c RU . .
H13B H Uiso 0.71900 -0.04900 0.57050 1.000 0.0430 c RU . .
H13C H Uiso 0.77960 0.06240 0.50200 1.000 0.0430 c RU . .
H14A H Uiso 0.56390 0.23950 0.39570 1.000 0.0380 c RU . .
H14B H Uiso 0.71220 0.22010 0.42210 1.000 0.0380 c RU . .
H14C H Uiso 0.62990 0.35020 0.42200 1.000 0.0380 c RU . .
H18A H Uiso 0.82970 0.59160 -0.18190 1.000 0.0450 c RU . .
H18B H Uiso 0.94380 0.59470 -0.13210 1.000 0.0450 c RU . .
H18C H Uiso 0.90400 0.72310 -0.18450 1.000 0.0450 c RU . .
H19A H Uiso 0.65140 0.83570 -0.20800 1.000 0.0500 c RU . .
H19B H Uiso 0.77080 0.90450 -0.18260 1.000 0.0500 c RU . .
H19C H Uiso 0.60840 0.93550 -0.15920 1.000 0.0500 c RU . .
H20A H Uiso 0.44600 0.89810 -0.05080 1.000 0.0490 c RU . .
H20B H Uiso 0.47810 0.85440 0.02930 1.000 0.0490 c RU . .
H20C H Uiso 0.37020 0.77360 0.00340 1.000 0.0490 c RU . .
H21A H Uiso 0.44680 0.56850 0.08210 1.000 0.0440 c RU . .
H21B H Uiso 0.55840 0.64300 0.10940 1.000 0.0440 c RU . .
H21C H Uiso 0.59080 0.50230 0.09920 1.000 0.0440 c RU . .
H25A H Uiso 0.71510 0.26540 0.14510 1.000 0.0440 c RU . .
H25B H Uiso 0.79920 0.19280 0.20620 1.000 0.0440 c RU . .
H25C H Uiso 0.70200 0.11420 0.17280 1.000 0.0440 c RU . .
H26A H Uiso 0.86950 -0.07820 0.18770 1.000 0.0460 c RU . .
H26B H Uiso 0.96500 0.00040 0.22200 1.000 0.0460 c RU . .
H26C H Uiso 1.03690 -0.09410 0.17440 1.000 0.0460 c RU . .
H27A H Uiso 1.16670 -0.02640 -0.00990 1.000 0.0420 c RU . .
H27B H Uiso 1.20490 -0.05640 0.06900 1.000 0.0420 c RU . .
H27C H Uiso 1.27470 0.06430 0.00890 1.000 0.0420 c RU . .
H28A H Uiso 1.04230 0.24410 -0.09900 1.000 0.0400 c RU . .
H28B H Uiso 1.19370 0.21970 -0.07640 1.000 0.0400 c RU . .
H28C H Uiso 1.11580 0.35100 -0.07300 1.000 0.0400 c RU . .
H30A H Uiso 0.19620 0.42180 0.31540 1.000 0.0710 c RU . .
H30B H Uiso 0.26140 0.32630 0.37720 1.000 0.0710 c RU . .
H30C H Uiso 0.19520 0.27230 0.32040 1.000 0.0710 c RU . .
H32A H Uiso 0.76030 0.44570 0.27780 1.000 0.1480 c RU . .
H32B H Uiso 0.79240 0.51780 0.19430 1.000 0.1480 c RU . .
H32C H Uiso 0.71350 0.58980 0.25290 1.000 0.1480 c RU . .


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

# 10. MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.030(4) . . yes
Au1 C8 2.022(4) . . yes
Au2 C15 2.025(4) . . yes
Au2 C22 2.023(4) . . yes
N1 C1 1.337(5) . . yes
N1 C2 1.379(5) . . yes
N1 C4 1.455(5) . . yes
N2 C1 1.350(5) . . yes
N2 C7 1.463(5) . . yes
N2 C3 1.374(5) . . yes
N3 C9 1.376(5) . . yes
N3 C8 1.337(5) . . yes
N3 C11 1.471(5) . . yes
N4 C10 1.393(5) . . yes
N4 C8 1.355(5) . . yes
N4 C14 1.453(5) . . yes
C2 C3 1.364(5) . . no
C2 C5 1.492(6) . . no
C3 C6 1.497(6) . . no
C9 C12 1.497(6) . . no
C9 C10 1.360(5) . . no
C10 C13 1.488(6) . . no
C4 H4B 0.9800 . . no
C4 H4A 0.9800 . . no
C4 H4C 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 0.9800 . . no
C5 H5A 0.9800 . . no
N5 C15 1.344(5) . . yes
N5 C18 1.461(5) . . yes
N5 C16 1.381(5) . . yes
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C6 H6A 0.9800 . . no
N6 C15 1.347(5) . . yes
N6 C17 1.374(5) . . yes
N6 C21 1.464(5) . . yes
N7 C22 1.337(5) . . yes
N7 C23 1.377(5) . . yes
N7 C25 1.465(5) . . yes
C7 H7C 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
N8 C22 1.349(5) . . yes
N8 C24 1.390(5) . . yes
N8 C28 1.460(5) . . yes
C11 H11C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C16 C17 1.362(5) . . no
C16 C19 1.489(6) . . no
C17 C20 1.501(6) . . no
C23 C24 1.357(5) . . no
C23 C26 1.502(5) . . no
C24 C27 1.487(6) . . no
N9 C29 1.124(6) . . yes
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C20 H20A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C21 H21A 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C27 H27A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C28 H28A 0.9800 . . no
C29 C30 1.455(6) . . no
N10 C31 1.123(8) . . yes
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30A 0.9800 . . no
C31 C32 1.432(9) . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C8 176.94(16) . . . yes
C15 Au2 C22 177.85(16) . . . yes
C1 N1 C4 124.9(3) . . . yes
C2 N1 C4 123.7(3) . . . yes
C1 N1 C2 111.4(3) . . . yes
C1 N2 C3 110.9(3) . . . yes
C1 N2 C7 125.1(3) . . . yes
C3 N2 C7 123.9(3) . . . yes
C8 N3 C9 111.7(3) . . . yes
C8 N3 C11 125.3(3) . . . yes
C9 N3 C11 123.0(3) . . . yes
C8 N4 C14 123.2(3) . . . yes
C10 N4 C14 125.9(3) . . . yes
C8 N4 C10 110.8(3) . . . yes
Au1 C1 N2 125.7(3) . . . yes
N1 C1 N2 105.2(3) . . . yes
Au1 C1 N1 129.1(3) . . . yes
N1 C2 C5 122.3(3) . . . yes
C3 C2 C5 131.7(4) . . . no
N1 C2 C3 106.0(3) . . . yes
N2 C3 C6 122.9(3) . . . yes
C2 C3 C6 130.7(4) . . . no
N2 C3 C2 106.5(4) . . . yes
Au1 C8 N3 127.9(3) . . . yes
N3 C8 N4 105.0(3) . . . yes
Au1 C8 N4 127.1(3) . . . yes
N3 C9 C10 106.7(3) . . . yes
C10 C9 C12 130.1(4) . . . no
N3 C9 C12 123.2(3) . . . yes
N4 C10 C9 105.8(4) . . . yes
N4 C10 C13 123.5(3) . . . yes
C9 C10 C13 130.7(4) . . . no
N1 C4 H4A 109.00 . . . no
N1 C4 H4B 109.00 . . . no
H4A C4 H4B 110.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 110.00 . . . no
N1 C4 H4C 110.00 . . . no
C2 C5 H5A 110.00 . . . no
C2 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
C2 C5 H5B 110.00 . . . no
H5B C5 H5C 109.00 . . . no
C15 N5 C18 123.3(3) . . . yes
C16 N5 C18 124.9(3) . . . yes
H5A C5 H5C 109.00 . . . no
C15 N5 C16 111.7(3) . . . yes
H6A C6 H6C 109.00 . . . no
C3 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
C3 C6 H6A 109.00 . . . no
C3 C6 H6B 109.00 . . . no
C15 N6 C17 110.7(3) . . . yes
C15 N6 C21 125.1(3) . . . yes
C17 N6 C21 124.2(3) . . . yes
H6B C6 H6C 110.00 . . . no
C22 N7 C23 111.6(3) . . . yes
C22 N7 C25 125.1(3) . . . yes
N2 C7 H7A 110.00 . . . no
N2 C7 H7B 109.00 . . . no
N2 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C23 N7 C25 123.3(3) . . . yes
C22 N8 C24 111.2(3) . . . yes
C22 N8 C28 123.2(3) . . . yes
C24 N8 C28 125.5(3) . . . yes
H11B C11 H11C 109.00 . . . no
N3 C11 H11B 110.00 . . . no
N3 C11 H11C 109.00 . . . no
N3 C11 H11A 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11A C11 H11B 110.00 . . . no
C9 C12 H12C 109.00 . . . no
C9 C12 H12B 109.00 . . . no
C9 C12 H12A 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 110.00 . . . no
H12A C12 H12B 110.00 . . . no
C10 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
C10 C13 H13A 109.00 . . . no
C10 C13 H13B 109.00 . . . no
H13B C13 H13C 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
H14A C14 H14C 110.00 . . . no
N4 C14 H14A 109.00 . . . no
N4 C14 H14B 109.00 . . . no
N4 C14 H14C 109.00 . . . no
H14A C14 H14B 110.00 . . . no
Au2 C15 N5 127.1(3) . . . yes
Au2 C15 N6 128.0(3) . . . yes
N5 C15 N6 105.0(3) . . . yes
N5 C16 C17 105.3(3) . . . yes
N5 C16 C19 123.5(3) . . . yes
C17 C16 C19 131.2(4) . . . no
N6 C17 C16 107.3(4) . . . yes
N6 C17 C20 122.6(4) . . . yes
C16 C17 C20 130.0(4) . . . no
Au2 C22 N7 127.3(3) . . . yes
Au2 C22 N8 127.9(3) . . . yes
N7 C22 N8 104.8(3) . . . yes
N7 C23 C24 106.8(3) . . . yes
N7 C23 C26 123.3(3) . . . yes
C24 C23 C26 130.0(4) . . . no
N8 C24 C23 105.6(3) . . . yes
N8 C24 C27 123.5(3) . . . yes
C23 C24 C27 130.9(4) . . . no
N5 C18 H18A 109.00 . . . no
N5 C18 H18B 109.00 . . . no
N5 C18 H18C 109.00 . . . no
H18A C18 H18B 110.00 . . . no
H18A C18 H18C 110.00 . . . no
H18B C18 H18C 109.00 . . . no
C16 C19 H19A 110.00 . . . no
C16 C19 H19B 109.00 . . . no
C16 C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C17 C20 H20A 110.00 . . . no
C17 C20 H20B 109.00 . . . no
C17 C20 H20C 110.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 110.00 . . . no
H20B C20 H20C 109.00 . . . no
N6 C21 H21A 110.00 . . . no
N6 C21 H21B 109.00 . . . no
N6 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
N7 C25 H25A 109.00 . . . no
N7 C25 H25B 109.00 . . . no
N7 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 110.00 . . . no
C23 C26 H26A 109.00 . . . no
C23 C26 H26B 110.00 . . . no
C23 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 110.00 . . . no
C24 C27 H27A 109.00 . . . no
C24 C27 H27B 109.00 . . . no
C24 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 110.00 . . . no
N8 C28 H28A 110.00 . . . no
N8 C28 H28B 110.00 . . . no
N8 C28 H28C 110.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 109.00 . . . no
N9 C29 C30 178.6(5) . . . yes
C29 C30 H30A 110.00 . . . no
C29 C30 H30B 109.00 . . . no
C29 C30 H30C 110.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
N10 C31 C32 179.4(6) . . . yes
C31 C32 H32A 109.00 . . . no
C31 C32 H32B 110.00 . . . no
C31 C32 H32C 109.00 . . . no
H32A C32 H32B 110.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 Au1 178.7(3) . . . . no
C2 N1 C1 N2 0.3(4) . . . . no
C4 N1 C1 Au1 -1.0(6) . . . . no
C4 N1 C1 N2 -179.4(3) . . . . no
C1 N1 C2 C3 -0.3(5) . . . . no
C1 N1 C2 C5 179.1(4) . . . . no
C4 N1 C2 C3 179.4(4) . . . . no
C4 N1 C2 C5 -1.2(6) . . . . no
C3 N2 C1 Au1 -178.6(3) . . . . no
C3 N2 C1 N1 -0.2(4) . . . . no
C7 N2 C1 Au1 -0.5(6) . . . . no
C7 N2 C1 N1 177.9(3) . . . . no
C1 N2 C3 C2 0.0(5) . . . . no
C1 N2 C3 C6 -179.4(4) . . . . no
C7 N2 C3 C2 -178.1(4) . . . . no
C7 N2 C3 C6 2.4(6) . . . . no
C9 N3 C8 Au1 -179.5(3) . . . . no
C9 N3 C8 N4 0.9(4) . . . . no
C11 N3 C8 Au1 2.6(6) . . . . no
C11 N3 C8 N4 -177.1(3) . . . . no
C8 N3 C9 C10 -0.5(5) . . . . no
C8 N3 C9 C12 178.6(4) . . . . no
C11 N3 C9 C10 177.5(3) . . . . no
C11 N3 C9 C12 -3.5(6) . . . . no
C10 N4 C8 Au1 179.4(3) . . . . no
C10 N4 C8 N3 -0.9(4) . . . . no
C14 N4 C8 Au1 -4.1(5) . . . . no
C14 N4 C8 N3 175.6(3) . . . . no
C8 N4 C10 C9 0.6(4) . . . . no
C8 N4 C10 C13 -180.0(4) . . . . no
C14 N4 C10 C9 -175.8(4) . . . . no
C14 N4 C10 C13 3.7(6) . . . . no
N1 C2 C3 N2 0.2(4) . . . . no
N1 C2 C3 C6 179.6(4) . . . . no
C5 C2 C3 N2 -179.2(4) . . . . no
C5 C2 C3 C6 0.2(8) . . . . no
N3 C9 C10 N4 -0.1(4) . . . . no
N3 C9 C10 C13 -179.4(4) . . . . no
C12 C9 C10 N4 -179.1(4) . . . . no
C12 C9 C10 C13 1.6(8) . . . . no
C16 N5 C15 Au2 179.8(3) . . . . no
C16 N5 C15 N6 0.0(4) . . . . no
C18 N5 C15 Au2 1.4(6) . . . . no
C18 N5 C15 N6 -178.4(3) . . . . no
C15 N5 C16 C17 0.1(5) . . . . no
C15 N5 C16 C19 178.4(4) . . . . no
C18 N5 C16 C17 178.5(4) . . . . no
C18 N5 C16 C19 -3.2(6) . . . . no
C17 N6 C15 Au2 -180.0(3) . . . . no
C17 N6 C15 N5 -0.1(4) . . . . no
C21 N6 C15 Au2 1.1(6) . . . . no
C21 N6 C15 N5 -179.1(3) . . . . no
C15 N6 C17 C16 0.2(5) . . . . no
C15 N6 C17 C20 -179.2(4) . . . . no
C21 N6 C17 C16 179.2(4) . . . . no
C21 N6 C17 C20 -0.2(6) . . . . no
C23 N7 C22 Au2 -179.5(3) . . . . no
C23 N7 C22 N8 0.8(4) . . . . no
C25 N7 C22 Au2 2.1(6) . . . . no
C25 N7 C22 N8 -177.6(3) . . . . no
C22 N7 C23 C24 -0.2(4) . . . . no
C22 N7 C23 C26 179.2(4) . . . . no
C25 N7 C23 C24 178.2(3) . . . . no
C25 N7 C23 C26 -2.4(6) . . . . no
C24 N8 C22 Au2 179.2(3) . . . . no
C24 N8 C22 N7 -1.1(4) . . . . no
C28 N8 C22 Au2 -4.0(6) . . . . no
C28 N8 C22 N7 175.7(3) . . . . no
C22 N8 C24 C23 1.0(4) . . . . no
C22 N8 C24 C27 179.8(4) . . . . no
C28 N8 C24 C23 -175.7(3) . . . . no
C28 N8 C24 C27 3.1(6) . . . . no
N5 C16 C17 N6 -0.2(4) . . . . no
N5 C16 C17 C20 179.2(4) . . . . no
C19 C16 C17 N6 -178.3(4) . . . . no
C19 C16 C17 C20 1.1(8) . . . . no
N7 C23 C24 N8 -0.5(4) . . . . no
N7 C23 C24 C27 -179.1(4) . . . . no
C26 C23 C24 N8 -179.8(4) . . . . no
C26 C23 C24 C27 1.5(7) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C14 H14B Cl1 0.9800 2.7500 3.641(4) 151.00 . yes
C28 H28B Cl2 0.9800 2.7600 3.653(4) 151.00 2_765 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
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_compound_3b
_database_code_depnum_ccdc_archive 'CCDC 1870258'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H94 Ag2 Cl2 N8 Si2, 2(C F3 O3 S), 2(C7 H8)'
# 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            'C74 H110 Ag2 Cl2 F6 N8 O6 S2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1728.64
_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'
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'
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'
Si Si 0.0817 0.0704 ' 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                   9.2078(5)
_cell_length_b                   15.2562(7)
_cell_length_c                   17.3518(8)
_cell_angle_alpha                86.901(2)
_cell_angle_beta                 74.733(2)
_cell_angle_gamma                74.546(2)
_cell_volume                     2266.13(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9651
_cell_measurement_theta_min      2.3726
_cell_measurement_theta_max      32.7919
_cell_special_details            
;
;


_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.084
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    0.624
_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 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.7063
_exptl_absorpt_correction_T_max  0.7466

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           6 s per frame
dx                                  35 mm
2422 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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            97351
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.68
_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             8606
# number of observed reflections (> n sig(I))
_reflns_number_gt                7908
_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.,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)+(0.0280P)²+2.1058P] 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         8606
_refine_ls_number_parameters     512
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.056


# SQUEEZE RESULTS (Version = 140518)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.023 0.000 0.000 327 67 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 0 1.385
0 -1 1 1.828
0 0 1 1.217
0 1 1 1.859
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 1 disordered molecule of toluene which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag Uani 0.17234(2) 0.44269(2) 0.41827(2) 1.000 0.0173(1) d . . .
Cl1 Cl Uani -0.12680(5) 0.47360(3) 0.44991(3) 1.000 0.0210(1) d . . .
Si1 Si Uani 0.37794(5) 0.37022(3) 0.30655(3) 1.000 0.0129(1) d . . .
S1A S Uani 0.2401(17) 0.6885(5) 0.0654(6) 0.39(4) 0.0319(14) d P A 1
S1B S Uani 0.2200(12) 0.6877(4) 0.0622(4) 0.61(4) 0.0364(13) d P A 2
F1 F Uani 0.0829(2) 0.84391(14) 0.13398(14) 1.000 0.0847(8) d . . .
N1 N Uani 0.54026(17) 0.50573(10) 0.31485(9) 1.000 0.0153(4) d . . .
N2 N Uani 0.53777(17) 0.49296(11) 0.19260(9) 1.000 0.0166(4) d . . .
F2 F Uani -0.05249(19) 0.74683(14) 0.15459(12) 1.000 0.0710(7) d . . .
F3 F Uani -0.0055(3) 0.81213(18) 0.03976(16) 1.000 0.1013(10) d . . .
N3 N Uani 0.18550(18) 0.41846(11) 0.19419(9) 1.000 0.0186(5) d . . .
N4 N Uani 0.34162(18) 0.28537(11) 0.16294(9) 1.000 0.0184(5) d . . .
C1 C Uani 0.5096(2) 0.25371(12) 0.32256(10) 1.000 0.0136(5) d . . .
O1A O Uani 0.308(4) 0.739(2) 0.008(2) 0.39(4) 0.043(5) d P A 1
O1B O Uani 0.342(2) 0.7258(15) 0.0039(13) 0.61(4) 0.035(3) d P A 2
C2 C Uani 0.6745(2) 0.22388(12) 0.29538(10) 1.000 0.0150(5) d . . .
O2A O Uani 0.289(2) 0.6685(13) 0.1438(9) 0.39(4) 0.055(3) d P A 1
O2B O Uani 0.2723(14) 0.6531(11) 0.1270(10) 0.61(4) 0.067(3) d P A 2
C3 C Uani 0.7542(2) 0.13809(13) 0.31539(11) 1.000 0.0169(5) d . . .
O3A O Uani 0.1949(19) 0.6132(6) 0.0448(9) 0.39(4) 0.036(3) d P A 1
O3B O Uani 0.1510(18) 0.6325(13) 0.0228(9) 0.61(4) 0.067(3) d P A 2
C4 C Uani 0.6781(2) 0.07843(12) 0.36142(11) 1.000 0.0163(5) d . . .
C5 C Uani 0.5164(2) 0.10645(13) 0.38615(11) 1.000 0.0171(5) d . . .
C6 C Uani 0.4311(2) 0.19143(12) 0.36800(10) 1.000 0.0155(5) d . . .
C7 C Uani 0.7749(2) 0.27971(13) 0.24196(11) 1.000 0.0186(5) d . . .
C8 C Uani 0.8703(2) 0.31343(15) 0.28799(13) 1.000 0.0276(7) d . . .
C9 C Uani 0.8810(2) 0.22774(16) 0.16604(12) 1.000 0.0280(6) d . . .
C10 C Uani 0.7658(2) -0.01583(13) 0.38120(12) 1.000 0.0210(5) d . . .
C11 C Uani 0.9133(2) -0.01604(15) 0.40621(14) 1.000 0.0302(7) d . . .
C12 C Uani 0.8028(3) -0.08142(15) 0.31149(15) 1.000 0.0397(8) d . . .
C13 C Uani 0.2539(2) 0.21264(13) 0.39891(12) 1.000 0.0207(6) d . . .
C14 C Uani 0.1875(2) 0.13622(15) 0.38081(16) 1.000 0.0333(7) d . . .
C15 C Uani 0.2044(2) 0.23510(15) 0.48843(13) 1.000 0.0293(6) d . . .
C16 C Uani 0.4972(2) 0.45738(12) 0.26579(10) 1.000 0.0145(5) d . . .
C17 C Uani 0.6040(2) 0.56387(13) 0.19637(12) 1.000 0.0202(5) d . . .
C18 C Uani 0.6071(2) 0.57159(13) 0.27334(12) 1.000 0.0195(5) d . . .
C19 C Uani 0.5298(2) 0.45772(15) 0.11711(11) 1.000 0.0233(6) d . . .
C20 C Uani 0.6538(3) 0.61917(15) 0.12544(13) 1.000 0.0302(7) d . . .
C21 C Uani 0.6659(2) 0.63455(14) 0.31219(13) 1.000 0.0265(6) d . . .
C22 C Uani 0.5189(2) 0.49232(14) 0.40098(11) 1.000 0.0200(6) d . . .
C23 C Uani 0.3024(2) 0.35520(13) 0.21558(10) 1.000 0.0166(5) d . . .
C24 C Uani 0.2516(2) 0.30531(15) 0.10811(11) 1.000 0.0233(6) d . . .
C25 C Uani 0.1535(2) 0.38858(15) 0.12801(11) 1.000 0.0232(6) d . . .
C26 C Uani 0.4656(2) 0.20098(14) 0.15722(12) 1.000 0.0249(6) d . . .
C27 C Uani 0.2712(3) 0.24115(17) 0.04241(12) 1.000 0.0329(7) d . . .
C28 C Uani 0.0280(3) 0.44368(17) 0.09251(13) 1.000 0.0323(7) d . . .
C29 C Uani 0.1042(2) 0.50694(14) 0.23296(12) 1.000 0.0257(6) d . . .
C30 C Uani 0.0551(3) 0.77674(19) 0.10052(17) 1.000 0.0448(9) d . . .
C31 C Uani 0.2418(2) 0.74139(15) 0.36915(14) 1.000 0.0308(7) d . . .
C32 C Uani 0.2619(3) 0.73414(15) 0.44618(13) 1.000 0.0294(6) d . . .
C33 C Uani 0.3367(3) 0.78971(16) 0.47194(14) 1.000 0.0344(7) d . . .
C34 C Uani 0.3911(3) 0.85396(17) 0.42276(16) 1.000 0.0396(8) d . . .
C35 C Uani 0.3703(3) 0.86331(17) 0.34671(16) 1.000 0.0423(8) d . . .
C36 C Uani 0.2981(3) 0.80748(16) 0.31968(15) 1.000 0.0368(8) d . . .
C37 C Uani 0.1652(3) 0.68000(17) 0.33928(15) 1.000 0.0374(8) d . . .
H3 H Uiso 0.86470 0.11980 0.29680 1.000 0.0200 c RU . .
H5 H Uiso 0.46180 0.06610 0.41670 1.000 0.0200 c RU . .
H7 H Uiso 0.70300 0.33440 0.22520 1.000 0.0220 c RU . .
H8A H Uiso 0.94630 0.26140 0.30260 1.000 0.0410 c RU . .
H8B H Uiso 0.80050 0.34610 0.33650 1.000 0.0410 c RU . .
H8C H Uiso 0.92530 0.35440 0.25440 1.000 0.0410 c RU . .
H9A H Uiso 0.81870 0.20300 0.13930 1.000 0.0420 c RU . .
H9B H Uiso 0.96120 0.17780 0.18010 1.000 0.0420 c RU . .
H9C H Uiso 0.93090 0.26910 0.13010 1.000 0.0420 c RU . .
H10 H Uiso 0.69470 -0.03800 0.42750 1.000 0.0250 c RU . .
H11A H Uiso 0.98900 0.00090 0.36070 1.000 0.0450 c RU . .
H11B H Uiso 0.95860 -0.07700 0.42370 1.000 0.0450 c RU . .
H11C H Uiso 0.88670 0.02780 0.45020 1.000 0.0450 c RU . .
H12A H Uiso 0.70610 -0.08160 0.29790 1.000 0.0600 c RU . .
H12B H Uiso 0.85230 -0.14280 0.32650 1.000 0.0600 c RU . .
H12C H Uiso 0.87380 -0.06210 0.26520 1.000 0.0600 c RU . .
H13 H Uiso 0.20840 0.26820 0.37110 1.000 0.0250 c RU . .
H14A H Uiso 0.22220 0.12230 0.32330 1.000 0.0500 c RU . .
H14B H Uiso 0.07320 0.15580 0.39740 1.000 0.0500 c RU . .
H14C H Uiso 0.22450 0.08180 0.41020 1.000 0.0500 c RU . .
H15A H Uiso 0.24190 0.28680 0.49810 1.000 0.0440 c RU . .
H15B H Uiso 0.24910 0.18220 0.51730 1.000 0.0440 c RU . .
H15C H Uiso 0.09040 0.25070 0.50720 1.000 0.0440 c RU . .
H19A H Uiso 0.61150 0.47180 0.07310 1.000 0.0350 c RU . .
H19B H Uiso 0.42740 0.48620 0.10760 1.000 0.0350 c RU . .
H19C H Uiso 0.54520 0.39170 0.12020 1.000 0.0350 c RU . .
H20A H Uiso 0.73210 0.57920 0.08340 1.000 0.0450 c RU . .
H20B H Uiso 0.69870 0.66480 0.14090 1.000 0.0450 c RU . .
H20C H Uiso 0.56320 0.64970 0.10550 1.000 0.0450 c RU . .
H21A H Uiso 0.71650 0.67160 0.27150 1.000 0.0400 c RU . .
H21B H Uiso 0.74150 0.59920 0.34020 1.000 0.0400 c RU . .
H21C H Uiso 0.57850 0.67430 0.35060 1.000 0.0400 c RU . .
H22A H Uiso 0.51510 0.42950 0.41360 1.000 0.0300 c RU . .
H22B H Uiso 0.42100 0.53410 0.42990 1.000 0.0300 c RU . .
H22C H Uiso 0.60620 0.50450 0.41700 1.000 0.0300 c RU . .
H26A H Uiso 0.42360 0.14900 0.15400 1.000 0.0370 c RU . .
H26B H Uiso 0.50620 0.19560 0.20460 1.000 0.0370 c RU . .
H26C H Uiso 0.54990 0.20180 0.10920 1.000 0.0370 c RU . .
H27A H Uiso 0.19590 0.26740 0.01120 1.000 0.0490 c RU . .
H27B H Uiso 0.25340 0.18350 0.06500 1.000 0.0490 c RU . .
H27C H Uiso 0.37730 0.23020 0.00760 1.000 0.0490 c RU . .
H28A H Uiso 0.05090 0.50160 0.07430 1.000 0.0480 c RU . .
H28B H Uiso -0.07230 0.45530 0.13290 1.000 0.0480 c RU . .
H28C H Uiso 0.02290 0.41030 0.04700 1.000 0.0480 c RU . .
H29A H Uiso 0.18040 0.53610 0.24320 1.000 0.0380 c RU . .
H29B H Uiso 0.03150 0.49880 0.28370 1.000 0.0380 c RU . .
H29C H Uiso 0.04630 0.54540 0.19810 1.000 0.0380 c RU . .
H32 H Uiso 0.22390 0.69060 0.48130 1.000 0.0350 c RU . .
H33 H Uiso 0.35070 0.78340 0.52450 1.000 0.0410 c RU . .
H34 H Uiso 0.44260 0.89170 0.44110 1.000 0.0480 c RU . .
H35 H Uiso 0.40590 0.90840 0.31280 1.000 0.0510 c RU . .
H36 H Uiso 0.28620 0.81380 0.26680 1.000 0.0440 c RU . .
H37A H Uiso 0.22820 0.65570 0.28630 1.000 0.0560 c RU . .
H37B H Uiso 0.06100 0.71440 0.33570 1.000 0.0560 c RU . .
H37C H Uiso 0.15640 0.62970 0.37630 1.000 0.0560 c RU . .


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

# 10. MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Cl1 2.5788(6) . . yes
Ag1 Si1 2.3975(6) . . yes
Ag1 Cl1 2.5620(6) . 2_566 yes
Si1 C1 1.9188(19) . . yes
Si1 C16 1.9344(19) . . yes
Si1 C23 1.9314(19) . . yes
S1A O2A 1.53(2) . . yes
S1A O3A 1.414(17) . . yes
S1A C30 1.845(12) . . yes
S1A O1A 1.35(4) . . yes
S1B O3B 1.47(2) . . yes
S1B C30 1.749(9) . . yes
S1B O2B 1.364(18) . . yes
S1B O1B 1.52(2) . . yes
N1 C16 1.352(2) . . yes
N1 C18 1.387(2) . . yes
F1 C30 1.317(4) . . yes
N1 C22 1.466(2) . . yes
N2 C17 1.388(3) . . yes
N2 C19 1.469(2) . . yes
F2 C30 1.332(4) . . yes
N2 C16 1.353(2) . . yes
N3 C29 1.459(3) . . yes
N3 C23 1.359(3) . . yes
N3 C25 1.386(2) . . yes
F3 C30 1.342(4) . . yes
N4 C26 1.463(3) . . yes
N4 C23 1.351(2) . . yes
N4 C24 1.391(3) . . yes
C1 C6 1.425(3) . . no
C1 C2 1.419(3) . . no
C2 C7 1.524(3) . . no
C2 C3 1.395(3) . . no
C3 C4 1.387(3) . . no
C4 C10 1.520(3) . . no
C4 C5 1.389(3) . . no
C5 C6 1.393(3) . . no
C6 C13 1.527(3) . . no
C7 C9 1.530(3) . . no
C7 C8 1.526(3) . . no
C10 C11 1.530(3) . . no
C10 C12 1.521(3) . . no
C13 C14 1.534(3) . . no
C13 C15 1.530(3) . . no
C17 C20 1.495(3) . . no
C17 C18 1.356(3) . . no
C18 C21 1.487(3) . . no
C24 C27 1.486(3) . . no
C24 C25 1.349(3) . . no
C25 C28 1.491(3) . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C7 H7 1.0000 . . no
C8 H8B 0.9800 . . no
C8 H8A 0.9800 . . no
C8 H8C 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10 1.0000 . . no
C11 H11C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C12 H12A 0.9800 . . no
C13 H13 1.0000 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14A 0.9800 . . no
C15 H15C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C20 H20C 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C21 H21A 0.9800 . . no
C22 H22C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C28 H28C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C29 H29A 0.9800 . . no
C31 C32 1.392(3) . . no
C31 C36 1.405(3) . . no
C31 C37 1.497(3) . . no
C32 C33 1.381(4) . . no
C33 C34 1.373(4) . . no
C34 C35 1.377(4) . . no
C35 C36 1.377(4) . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C35 H35 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ag1 Si1 132.21(2) . . . yes
Cl1 Ag1 Cl1 86.53(2) . . 2_566 yes
Cl1 Ag1 Si1 141.22(2) 2_566 . . yes
Ag1 Cl1 Ag1 93.47(2) . . 2_566 yes
Ag1 Si1 C1 117.97(6) . . . yes
Ag1 Si1 C16 106.50(6) . . . yes
Ag1 Si1 C23 112.51(6) . . . yes
C1 Si1 C16 111.78(8) . . . yes
C1 Si1 C23 106.07(8) . . . yes
C16 Si1 C23 100.76(8) . . . yes
O1A S1A C30 96.0(15) . . . yes
O2A S1A O3A 108.8(11) . . . yes
O2A S1A C30 100.1(9) . . . yes
O3A S1A C30 104.5(11) . . . yes
O1A S1A O2A 122(2) . . . yes
O1A S1A O3A 120.5(17) . . . yes
O3B S1B C30 99.9(9) . . . yes
O2B S1B O3B 118.5(11) . . . yes
O2B S1B C30 104.9(8) . . . yes
O1B S1B O3B 113.0(11) . . . yes
O1B S1B C30 109.1(9) . . . yes
O1B S1B O2B 110.3(12) . . . yes
C18 N1 C22 123.45(16) . . . yes
C16 N1 C18 111.24(15) . . . yes
C16 N1 C22 125.31(16) . . . yes
C17 N2 C19 123.00(16) . . . yes
C16 N2 C17 110.51(16) . . . yes
C16 N2 C19 126.21(16) . . . yes
C23 N3 C29 126.15(16) . . . yes
C23 N3 C25 110.59(16) . . . yes
C25 N3 C29 123.25(17) . . . yes
C23 N4 C24 110.52(16) . . . yes
C23 N4 C26 127.79(17) . . . yes
C24 N4 C26 121.60(16) . . . yes
Si1 C1 C6 115.46(14) . . . yes
C2 C1 C6 117.18(16) . . . no
Si1 C1 C2 127.35(13) . . . yes
C1 C2 C3 120.36(17) . . . no
C1 C2 C7 123.76(16) . . . no
C3 C2 C7 115.86(17) . . . no
C2 C3 C4 122.43(18) . . . no
C5 C4 C10 120.64(17) . . . no
C3 C4 C10 121.99(17) . . . no
C3 C4 C5 117.30(17) . . . no
C4 C5 C6 122.61(17) . . . no
C1 C6 C13 123.18(16) . . . no
C5 C6 C13 116.75(16) . . . no
C1 C6 C5 120.07(17) . . . no
C2 C7 C8 110.83(16) . . . no
C8 C7 C9 110.66(16) . . . no
C2 C7 C9 112.58(16) . . . no
C4 C10 C11 113.04(16) . . . no
C11 C10 C12 111.12(18) . . . no
C4 C10 C12 110.30(17) . . . no
C6 C13 C15 110.16(16) . . . no
C6 C13 C14 113.01(16) . . . no
C14 C13 C15 110.96(18) . . . no
N1 C16 N2 105.10(16) . . . yes
Si1 C16 N1 121.74(13) . . . yes
Si1 C16 N2 132.63(14) . . . yes
N2 C17 C20 122.75(18) . . . yes
C18 C17 C20 130.12(19) . . . no
N2 C17 C18 107.09(17) . . . yes
N1 C18 C17 106.06(17) . . . yes
N1 C18 C21 122.93(18) . . . yes
C17 C18 C21 131.02(19) . . . no
Si1 C23 N4 131.50(15) . . . yes
N3 C23 N4 105.22(16) . . . yes
Si1 C23 N3 123.23(13) . . . yes
N4 C24 C25 106.85(17) . . . yes
N4 C24 C27 122.26(19) . . . yes
C25 C24 C27 130.9(2) . . . no
N3 C25 C24 106.81(17) . . . yes
C24 C25 C28 131.02(19) . . . no
N3 C25 C28 122.15(19) . . . yes
C4 C3 H3 119.00 . . . no
C2 C3 H3 119.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C9 C7 H7 108.00 . . . no
C2 C7 H7 108.00 . . . no
C8 C7 H7 107.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 109.00 . . . no
C7 C8 H8C 109.00 . . . no
H8B C8 H8C 110.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
C7 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 110.00 . . . no
C7 C9 H9A 109.00 . . . no
C7 C9 H9B 109.00 . . . no
C4 C10 H10 107.00 . . . no
C11 C10 H10 107.00 . . . no
C12 C10 H10 107.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
C10 C11 H11A 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 110.00 . . . no
H12B C12 H12C 110.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
C15 C13 H13 108.00 . . . no
C6 C13 H13 107.00 . . . no
C14 C13 H13 107.00 . . . no
C13 C14 H14A 109.00 . . . no
H14A C14 H14B 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
H14A C14 H14C 110.00 . . . no
H15A C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
C13 C15 H15A 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C13 C15 H15C 109.00 . . . no
C13 C15 H15B 109.00 . . . no
N2 C19 H19B 110.00 . . . no
N2 C19 H19A 109.00 . . . no
N2 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C17 C20 H20B 110.00 . . . no
C17 C20 H20C 109.00 . . . no
C17 C20 H20A 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C18 C21 H21C 110.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
C18 C21 H21A 110.00 . . . no
C18 C21 H21B 109.00 . . . no
H21B C21 H21C 109.00 . . . no
N1 C22 H22C 110.00 . . . no
H22A C22 H22C 110.00 . . . no
H22B C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
N1 C22 H22A 109.00 . . . no
N1 C22 H22B 109.00 . . . no
H26B C26 H26C 110.00 . . . no
H26A C26 H26C 109.00 . . . no
N4 C26 H26B 109.00 . . . no
N4 C26 H26C 109.00 . . . no
N4 C26 H26A 109.00 . . . no
H26A C26 H26B 109.00 . . . no
C24 C27 H27B 110.00 . . . no
C24 C27 H27C 109.00 . . . no
C24 C27 H27A 110.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C25 C28 H28B 109.00 . . . no
C25 C28 H28C 110.00 . . . no
H28A C28 H28B 110.00 . . . no
C25 C28 H28A 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 109.00 . . . no
H29B C29 H29C 110.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
N3 C29 H29A 109.00 . . . no
N3 C29 H29B 109.00 . . . no
N3 C29 H29C 110.00 . . . no
S1B C30 F1 114.6(4) . . . yes
S1B C30 F2 111.1(3) . . . yes
S1B C30 F3 108.0(3) . . . yes
S1A C30 F1 108.7(5) . . . yes
S1A C30 F2 113.2(4) . . . yes
S1A C30 F3 111.7(4) . . . yes
F1 C30 F2 107.5(2) . . . yes
F1 C30 F3 106.9(2) . . . yes
F2 C30 F3 108.5(3) . . . yes
C32 C31 C36 117.7(2) . . . no
C32 C31 C37 121.3(2) . . . no
C36 C31 C37 120.9(2) . . . no
C31 C32 C33 120.5(2) . . . no
C32 C33 C34 121.0(2) . . . no
C33 C34 C35 119.5(3) . . . no
C34 C35 C36 120.2(2) . . . no
C31 C36 C35 121.0(2) . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 119.00 . . . no
C34 C33 H33 120.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C34 H34 120.00 . . . no
C34 C35 H35 120.00 . . . no
C36 C35 H35 120.00 . . . no
C31 C36 H36 120.00 . . . no
C35 C36 H36 119.00 . . . no
C31 C37 H37A 109.00 . . . no
C31 C37 H37B 109.00 . . . no
C31 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 110.00 . . . no
H37B C37 H37C 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 Ag1 Cl1 Ag1 -178.00(2) . . . 2_566 no
Cl1 Ag1 Cl1 Ag1 0.00(4) 2_566 . . 2_566 no
Cl1 Ag1 Si1 C1 -109.51(7) . . . . no
Cl1 Ag1 Si1 C16 123.96(6) . . . . no
Cl1 Ag1 Si1 C23 14.49(7) . . . . no
Cl1 Ag1 Si1 C1 73.68(8) 2_566 . . . no
Cl1 Ag1 Si1 C16 -52.85(7) 2_566 . . . no
Cl1 Ag1 Si1 C23 -162.33(7) 2_566 . . . no
Cl1 Ag1 Cl1 Ag1 0.00(3) . . 2_566 2_566 no
Si1 Ag1 Cl1 Ag1 177.64(3) . . 2_566 2_566 no
Ag1 Si1 C1 C2 -135.83(14) . . . . no
Ag1 Si1 C1 C6 43.18(15) . . . . no
C16 Si1 C1 C2 -11.90(18) . . . . no
C16 Si1 C1 C6 167.12(13) . . . . no
C23 Si1 C1 C2 97.02(17) . . . . no
C23 Si1 C1 C6 -83.97(14) . . . . no
Ag1 Si1 C16 N1 45.56(16) . . . . no
Ag1 Si1 C16 N2 -124.74(17) . . . . no
C1 Si1 C16 N1 -84.60(16) . . . . no
C1 Si1 C16 N2 105.10(19) . . . . no
C23 Si1 C16 N1 163.12(15) . . . . no
C23 Si1 C16 N2 -7.2(2) . . . . no
Ag1 Si1 C23 N3 38.17(17) . . . . no
Ag1 Si1 C23 N4 -139.06(17) . . . . no
C1 Si1 C23 N3 168.52(15) . . . . no
C1 Si1 C23 N4 -8.7(2) . . . . no
C16 Si1 C23 N3 -74.89(17) . . . . no
C16 Si1 C23 N4 107.89(19) . . . . no
O3B S1B C30 F1 -173.9(7) . . . . no
O1B S1B C30 F2 -177.4(9) . . . . no
O2B S1B C30 F2 -59.2(9) . . . . no
O3B S1B C30 F2 64.0(8) . . . . no
O1B S1B C30 F3 63.8(10) . . . . no
O1B S1B C30 F1 -55.2(10) . . . . no
O2B S1B C30 F1 62.9(9) . . . . no
O3B S1B C30 F3 -54.8(8) . . . . no
O2B S1B C30 F3 -178.0(8) . . . . no
C18 N1 C16 N2 0.2(2) . . . . no
C18 N1 C16 Si1 -172.44(13) . . . . no
C16 N1 C18 C17 0.4(2) . . . . no
C22 N1 C16 Si1 7.0(3) . . . . no
C22 N1 C16 N2 179.57(17) . . . . no
C22 N1 C18 C21 0.9(3) . . . . no
C16 N1 C18 C21 -179.74(18) . . . . no
C22 N1 C18 C17 -178.97(17) . . . . no
C19 N2 C17 C18 -173.31(18) . . . . no
C17 N2 C16 Si1 170.73(15) . . . . no
C17 N2 C16 N1 -0.7(2) . . . . no
C19 N2 C16 Si1 -15.2(3) . . . . no
C19 N2 C16 N1 173.37(17) . . . . no
C19 N2 C17 C20 8.5(3) . . . . no
C16 N2 C17 C20 -177.16(19) . . . . no
C16 N2 C17 C18 1.0(2) . . . . no
C25 N3 C23 N4 -0.7(2) . . . . no
C29 N3 C23 Si1 2.5(3) . . . . no
C23 N3 C25 C24 0.2(2) . . . . no
C23 N3 C25 C28 178.76(19) . . . . no
C29 N3 C23 N4 -179.61(17) . . . . no
C25 N3 C23 Si1 -178.57(14) . . . . no
C29 N3 C25 C28 -2.3(3) . . . . no
C29 N3 C25 C24 179.16(17) . . . . no
C24 N4 C23 Si1 178.54(15) . . . . no
C24 N4 C23 N3 0.9(2) . . . . no
C26 N4 C23 N3 177.44(17) . . . . no
C23 N4 C24 C25 -0.8(2) . . . . no
C26 N4 C23 Si1 -5.0(3) . . . . no
C26 N4 C24 C27 2.4(3) . . . . no
C26 N4 C24 C25 -177.57(17) . . . . no
C23 N4 C24 C27 179.11(19) . . . . no
Si1 C1 C2 C7 -4.9(3) . . . . no
Si1 C1 C2 C3 176.87(14) . . . . no
Si1 C1 C6 C5 -177.11(14) . . . . no
C6 C1 C2 C3 -2.1(3) . . . . no
C6 C1 C2 C7 176.10(16) . . . . no
Si1 C1 C6 C13 3.0(2) . . . . no
C2 C1 C6 C5 2.0(3) . . . . no
C2 C1 C6 C13 -177.93(16) . . . . no
C1 C2 C3 C4 0.5(3) . . . . no
C7 C2 C3 C4 -177.89(17) . . . . no
C1 C2 C7 C8 110.0(2) . . . . no
C1 C2 C7 C9 -125.50(19) . . . . no
C3 C2 C7 C9 52.8(2) . . . . no
C3 C2 C7 C8 -71.7(2) . . . . no
C2 C3 C4 C5 1.4(3) . . . . no
C2 C3 C4 C10 178.49(17) . . . . no
C10 C4 C5 C6 -178.66(17) . . . . no
C3 C4 C5 C6 -1.5(3) . . . . no
C5 C4 C10 C11 -138.74(19) . . . . no
C3 C4 C10 C11 44.2(3) . . . . no
C3 C4 C10 C12 -80.9(2) . . . . no
C5 C4 C10 C12 96.2(2) . . . . no
C4 C5 C6 C13 179.73(17) . . . . no
C4 C5 C6 C1 -0.2(3) . . . . no
C1 C6 C13 C14 131.37(19) . . . . no
C5 C6 C13 C14 -48.6(2) . . . . no
C5 C6 C13 C15 76.2(2) . . . . no
C1 C6 C13 C15 -103.9(2) . . . . no
C20 C17 C18 N1 177.2(2) . . . . no
C20 C17 C18 C21 -2.7(4) . . . . no
N2 C17 C18 N1 -0.9(2) . . . . no
N2 C17 C18 C21 179.3(2) . . . . no
N4 C24 C25 N3 0.4(2) . . . . no
C27 C24 C25 C28 2.1(4) . . . . no
N4 C24 C25 C28 -178.0(2) . . . . no
C27 C24 C25 N3 -179.6(2) . . . . no
C36 C31 C32 C33 -0.8(4) . . . . no
C37 C31 C32 C33 178.2(2) . . . . no
C32 C31 C36 C35 -0.2(4) . . . . no
C37 C31 C36 C35 -179.2(2) . . . . no
C31 C32 C33 C34 0.8(4) . . . . no
C32 C33 C34 C35 0.2(4) . . . . no
C33 C34 C35 C36 -1.2(4) . . . . no
C34 C35 C36 C31 1.2(4) . . . . 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)
#
C7 H7 N2 1.0000 2.6100 3.603(3) 170.00 . yes
C19 H19A O3B 0.9800 2.5700 3.298(17) 131.00 2_665 yes
C19 H19A O3A 0.9800 2.4900 3.257(15) 135.00 2_665 yes
C19 H19B O2B 0.9800 2.5600 3.257(16) 128.00 . yes
C20 H20C O2B 0.9800 2.5900 3.405(15) 140.00 . yes
C20 H20C O2A 0.9800 2.3800 3.17(2) 138.00 . yes
C22 H22C Cl1 0.9800 2.5900 3.519(2) 159.00 1_655 yes
C26 H26C O1B 0.9800 2.3200 3.21(2) 151.00 2_665 yes
C26 H26C O1A 0.9800 2.3900 3.32(3) 158.00 2_665 yes
C28 H28A O3B 0.9800 2.4500 3.418(19) 171.00 . yes
C28 H28A O3A 0.9800 2.3800 3.309(14) 158.00 . yes
C28 H28C O3B 0.9800 2.4700 3.329(17) 146.00 2_565 yes
C37 H37A O2A 0.9800 2.4000 3.280(15) 150.00 . 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
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile, Toluene, Diethylether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# 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_compound_3a
_database_code_depnum_ccdc_archive 'CCDC 1870256'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H49 Ag Cl N4 Si, C F3 O3 S, 2(C2 H3 N)'
# 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            'C43 H55 Ag Cl F3 N6 O3 S Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         964.40
_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'
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'
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'
Si Si 0.0817 0.0704 ' 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  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

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

_cell_length_a                   28.241(2)
_cell_length_b                   24.601(2)
_cell_length_c                   17.0773(13)
_cell_angle_alpha                90
_cell_angle_beta                 125.378(2)
_cell_angle_gamma                90
_cell_volume                     9673.8(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.2093
_cell_measurement_theta_max      26.0908
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.161
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             4000
_exptl_absorpt_coefficient_mu    0.594
_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 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           15 s per frame
dx                                  56 mm
2530 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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            141925
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.68
_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             9197
# number of observed reflections (> n sig(I))
_reflns_number_gt                7530
_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  
'SHELXL-201n (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    Mercury
_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)+(0.0483P)²+33.9538P] 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         9197
_refine_ls_number_parameters     548
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.088

# SQUEEZE RESULTS (Version = 160117)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.116 0.750 -0.134 527 136 ' '
2 0.616 0.250 -0.134 527 136 ' '
3 0.000 0.595 0.250 11 1 ' '
4 0.500 0.095 0.250 11 1 ' '
5 0.000 0.405 0.750 10 1 ' '
6 0.500 0.905 0.750 10 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 12 disordered molecules of acetonitrile which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag Uani 0.36175(2) 0.40962(2) 0.38344(2) 1.000 0.0150(1) d . . .
Cl1 Cl Uani 0.41237(3) 0.39848(3) 0.55137(5) 1.000 0.0212(2) d . . .
Si1 Si Uani 0.29860(3) 0.42171(3) 0.21408(5) 1.000 0.0116(2) d . . .
S1 S Uani 0.40062(4) 0.09946(4) 0.46509(7) 1.000 0.0288(3) d . . .
F1 F Uani 0.45328(11) 0.19252(10) 0.4921(2) 1.000 0.0591(9) d . . .
N1 N Uani 0.19521(10) 0.37982(10) 0.19800(17) 1.000 0.0148(7) d . . .
F2 F Uani 0.43845(11) 0.14625(12) 0.37295(19) 1.000 0.0595(10) d . . .
N2 N Uani 0.17048(10) 0.43172(10) 0.07916(17) 1.000 0.0142(7) d . . .
N3 N Uani 0.27987(10) 0.53574(10) 0.22744(17) 1.000 0.0135(7) d . . .
F3 F Uani 0.36780(10) 0.18879(10) 0.3606(2) 1.000 0.0590(9) d . . .
N4 N Uani 0.29248(10) 0.52714(10) 0.11550(17) 1.000 0.0132(7) d . . .
C1 C Uani 0.32286(13) 0.38612(12) 0.1434(2) 1.000 0.0129(8) d . . .
O1 O Uani 0.45752(11) 0.07659(10) 0.52920(18) 1.000 0.0337(8) d . . .
C2 C Uani 0.28726(13) 0.35788(11) 0.0556(2) 1.000 0.0135(8) d . . .
O2 O Uani 0.36263(11) 0.06852(11) 0.37986(19) 1.000 0.0392(9) d . . .
O3 O Uani 0.37506(12) 0.11956(12) 0.5112(2) 1.000 0.0471(11) d . . .
C3 C Uani 0.31015(13) 0.34197(12) 0.0049(2) 1.000 0.0155(9) d . . .
C4 C Uani 0.36701(13) 0.35299(12) 0.0394(2) 1.000 0.0172(9) d . . .
C5 C Uani 0.40334(13) 0.37643(12) 0.1288(2) 1.000 0.0160(9) d . . .
C6 C Uani 0.38301(13) 0.39177(12) 0.1828(2) 1.000 0.0134(8) d . . .
C7 C Uani 0.22665(13) 0.33892(12) 0.0152(2) 1.000 0.0140(8) d . . .
C8 C Uani 0.21788(13) 0.30146(12) 0.0679(2) 1.000 0.0150(9) d . . .
C9 C Uani 0.16189(13) 0.28401(12) 0.0316(2) 1.000 0.0182(9) d . . .
C10 C Uani 0.11422(13) 0.30065(13) -0.0576(2) 1.000 0.0202(9) d . . .
C11 C Uani 0.12406(14) 0.33504(13) -0.1111(2) 1.000 0.0212(10) d . . .
C12 C Uani 0.17948(13) 0.35445(12) -0.0764(2) 1.000 0.0168(9) d . . .
C13 C Uani 0.26825(14) 0.27654(12) 0.1600(2) 1.000 0.0195(9) d . . .
C14 C Uani 0.05420(14) 0.28066(15) -0.0952(3) 1.000 0.0299(11) d . . .
C15 C Uani 0.18568(15) 0.39033(14) -0.1412(2) 1.000 0.0240(10) d . . .
C16 C Uani 0.42976(12) 0.40721(12) 0.2853(2) 1.000 0.0135(8) d . . .
C17 C Uani 0.45681(12) 0.45815(12) 0.3116(2) 1.000 0.0141(9) d . . .
C18 C Uani 0.50441(13) 0.46718(13) 0.4059(2) 1.000 0.0157(9) d . . .
C19 C Uani 0.52647(13) 0.42674(13) 0.4748(2) 1.000 0.0168(9) d . . .
C20 C Uani 0.49973(13) 0.37606(12) 0.4479(2) 1.000 0.0162(9) d . . .
C21 C Uani 0.45236(12) 0.36520(12) 0.3547(2) 1.000 0.0150(9) d . . .
C22 C Uani 0.43634(13) 0.50427(12) 0.2404(2) 1.000 0.0170(9) d . . .
C23 C Uani 0.57863(14) 0.43717(14) 0.5759(2) 1.000 0.0233(10) d . . .
C24 C Uani 0.42709(14) 0.30879(12) 0.3301(2) 1.000 0.0206(9) d . . .
C25 C Uani 0.21730(13) 0.40920(12) 0.1593(2) 1.000 0.0136(8) d . . .
C26 C Uani 0.13535(13) 0.38328(13) 0.1421(2) 1.000 0.0181(9) d . . .
C27 C Uani 0.11957(13) 0.41627(12) 0.0676(2) 1.000 0.0166(9) d . . .
C28 C Uani 0.22670(14) 0.34656(13) 0.2847(2) 1.000 0.0214(10) d . . .
C29 C Uani 0.09913(15) 0.35251(14) 0.1648(3) 1.000 0.0247(11) d . . .
C30 C Uani 0.06141(14) 0.43356(14) -0.0161(2) 1.000 0.0247(10) d . . .
C31 C Uani 0.17066(13) 0.46741(13) 0.0108(2) 1.000 0.0177(9) d . . .
C32 C Uani 0.29007(12) 0.49804(12) 0.1808(2) 1.000 0.0123(8) d . . .
C33 C Uani 0.27589(13) 0.58736(12) 0.1923(2) 1.000 0.0155(9) d . . .
C34 C Uani 0.28395(13) 0.58172(12) 0.1218(2) 1.000 0.0167(9) d . . .
C35 C Uani 0.26772(14) 0.52449(13) 0.2984(2) 1.000 0.0193(10) d . . .
C36 C Uani 0.26411(15) 0.63641(13) 0.2290(2) 1.000 0.0231(10) d . . .
C37 C Uani 0.28069(16) 0.62290(14) 0.0551(3) 1.000 0.0268(11) d . . .
C38 C Uani 0.29963(13) 0.50644(12) 0.0421(2) 1.000 0.0165(9) d . . .
C39 C Uani 0.41577(17) 0.16002(16) 0.4210(3) 1.000 0.0411(12) d . . .
N5 N Uani 0.61169(15) 0.29211(13) 0.6573(3) 1.000 0.0427(11) d . . .
C40 C Uani 0.58735(15) 0.30950(14) 0.6859(2) 1.000 0.0271(11) d . . .
C41 C Uani 0.55471(19) 0.33238(18) 0.7195(3) 1.000 0.0431(16) d . . .
N6 N Uani 0.16582(16) 0.45909(16) 0.3355(3) 1.000 0.0528(12) d . . .
C42 C Uani 0.12277(19) 0.47772(17) 0.2707(3) 1.000 0.0397(16) d . . .
C43 C Uani 0.06920(16) 0.49995(16) 0.1903(3) 1.000 0.0352(12) d . . .
H3 H Uiso 0.28600 0.32320 -0.05440 1.000 0.0190 c RU . .
H4 H Uiso 0.38100 0.34450 0.00190 1.000 0.0210 c RU . .
H5 H Uiso 0.44300 0.38220 0.15400 1.000 0.0190 c RU . .
H9 H Uiso 0.15610 0.26000 0.06900 1.000 0.0220 c RU . .
H11 H Uiso 0.09210 0.34580 -0.17330 1.000 0.0250 c RU . .
H13A H Uiso 0.29460 0.25880 0.14810 1.000 0.0290 c RU . .
H13B H Uiso 0.25360 0.24960 0.18330 1.000 0.0290 c RU . .
H13C H Uiso 0.28920 0.30510 0.20850 1.000 0.0290 c RU . .
H14A H Uiso 0.02530 0.30590 -0.14400 1.000 0.0450 c RU . .
H14B H Uiso 0.05000 0.27850 -0.04220 1.000 0.0450 c RU . .
H14C H Uiso 0.04830 0.24460 -0.12370 1.000 0.0450 c RU . .
H15A H Uiso 0.19560 0.36800 -0.17740 1.000 0.0360 c RU . .
H15B H Uiso 0.21650 0.41700 -0.10250 1.000 0.0360 c RU . .
H15C H Uiso 0.14900 0.40930 -0.18600 1.000 0.0360 c RU . .
H18 H Uiso 0.52220 0.50200 0.42340 1.000 0.0190 c RU . .
H20 H Uiso 0.51430 0.34800 0.49460 1.000 0.0190 c RU . .
H22A H Uiso 0.43030 0.49080 0.18110 1.000 0.0250 c RU . .
H22B H Uiso 0.46570 0.53310 0.26790 1.000 0.0250 c RU . .
H22C H Uiso 0.39980 0.51880 0.22590 1.000 0.0250 c RU . .
H23A H Uiso 0.61060 0.41350 0.59010 1.000 0.0350 c RU . .
H23B H Uiso 0.56870 0.42950 0.62110 1.000 0.0350 c RU . .
H23C H Uiso 0.59050 0.47530 0.58210 1.000 0.0350 c RU . .
H24A H Uiso 0.38900 0.30920 0.31930 1.000 0.0310 c RU . .
H24B H Uiso 0.45310 0.28410 0.38320 1.000 0.0310 c RU . .
H24C H Uiso 0.42270 0.29630 0.27170 1.000 0.0310 c RU . .
H28A H Uiso 0.21500 0.30850 0.26770 1.000 0.0320 c RU . .
H28B H Uiso 0.21780 0.35900 0.32930 1.000 0.0320 c RU . .
H28C H Uiso 0.26850 0.34990 0.31520 1.000 0.0320 c RU . .
H29A H Uiso 0.05860 0.36410 0.12150 1.000 0.0370 c RU . .
H29B H Uiso 0.11310 0.35970 0.23140 1.000 0.0370 c RU . .
H29C H Uiso 0.10190 0.31350 0.15640 1.000 0.0370 c RU . .
H30A H Uiso 0.05370 0.41710 -0.07470 1.000 0.0370 c RU . .
H30B H Uiso 0.06040 0.47320 -0.02180 1.000 0.0370 c RU . .
H30C H Uiso 0.03170 0.42170 -0.00710 1.000 0.0370 c RU . .
H31A H Uiso 0.13500 0.46170 -0.05360 1.000 0.0270 c RU . .
H31B H Uiso 0.20450 0.45910 0.01040 1.000 0.0270 c RU . .
H31C H Uiso 0.17260 0.50540 0.02980 1.000 0.0270 c RU . .
H35A H Uiso 0.22570 0.52520 0.26690 1.000 0.0290 c RU . .
H35B H Uiso 0.28640 0.55220 0.34890 1.000 0.0290 c RU . .
H35C H Uiso 0.28300 0.48860 0.32680 1.000 0.0290 c RU . .
H36A H Uiso 0.26250 0.66840 0.19340 1.000 0.0350 c RU . .
H36B H Uiso 0.29520 0.64110 0.29740 1.000 0.0350 c RU . .
H36C H Uiso 0.22690 0.63220 0.22040 1.000 0.0350 c RU . .
H37A H Uiso 0.24570 0.61660 -0.00980 1.000 0.0400 c RU . .
H37B H Uiso 0.31510 0.61980 0.05450 1.000 0.0400 c RU . .
H37C H Uiso 0.27910 0.65940 0.07660 1.000 0.0400 c RU . .
H38A H Uiso 0.26360 0.51210 -0.02180 1.000 0.0250 c RU . .
H38B H Uiso 0.30870 0.46750 0.05250 1.000 0.0250 c RU . .
H38C H Uiso 0.33140 0.52590 0.04670 1.000 0.0250 c RU . .
H41A H Uiso 0.52210 0.35380 0.66800 1.000 0.0640 c RU . .
H41B H Uiso 0.58010 0.35590 0.77500 1.000 0.0640 c RU . .
H41C H Uiso 0.53980 0.30290 0.73830 1.000 0.0640 c RU . .
H43A H Uiso 0.07760 0.52700 0.15770 1.000 0.0520 c RU . .
H43B H Uiso 0.04800 0.51730 0.21310 1.000 0.0520 c RU . .
H43C H Uiso 0.04550 0.47070 0.14530 1.000 0.0520 c RU . .


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

# 10. MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Cl1 2.3656(8) . . yes
Ag1 Si1 2.3793(8) . . yes
Si1 C1 1.911(4) . . yes
Si1 C25 1.938(4) . . yes
Si1 C32 1.936(3) . . yes
S1 O2 1.429(3) . . yes
S1 O3 1.430(4) . . yes
S1 C39 1.828(5) . . yes
S1 O1 1.435(3) . . yes
F1 C39 1.322(5) . . yes
N1 C28 1.459(4) . . yes
N1 C25 1.351(5) . . yes
N1 C26 1.381(5) . . yes
N2 C31 1.463(4) . . yes
F2 C39 1.344(6) . . yes
N2 C27 1.386(5) . . yes
N2 C25 1.354(4) . . yes
N3 C33 1.381(4) . . yes
N3 C32 1.358(4) . . yes
F3 C39 1.335(5) . . yes
N3 C35 1.464(5) . . yes
N4 C32 1.360(4) . . yes
N4 C34 1.379(4) . . yes
N4 C38 1.471(4) . . yes
C1 C2 1.413(4) . . no
C1 C6 1.426(6) . . no
C2 C3 1.403(5) . . no
C2 C7 1.502(6) . . no
C3 C4 1.380(6) . . no
C4 C5 1.379(4) . . no
C5 C6 1.391(5) . . no
C6 C16 1.508(4) . . no
C7 C12 1.398(4) . . no
C7 C8 1.407(5) . . no
C8 C9 1.391(6) . . no
C8 C13 1.511(4) . . no
C9 C10 1.388(4) . . no
C10 C11 1.386(5) . . no
C10 C14 1.506(6) . . no
C11 C12 1.398(6) . . no
C12 C15 1.503(5) . . no
C16 C17 1.399(4) . . no
C16 C21 1.416(4) . . no
C17 C18 1.394(4) . . no
C17 C22 1.512(4) . . no
C18 C19 1.383(4) . . no
C19 C20 1.391(5) . . no
C19 C23 1.507(4) . . no
C20 C21 1.389(4) . . no
C21 C24 1.505(4) . . no
C26 C29 1.493(6) . . no
C26 C27 1.349(4) . . no
C27 C30 1.484(5) . . no
C33 C34 1.356(5) . . no
C33 C36 1.484(5) . . no
C34 C37 1.487(5) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C9 H9 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24C 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C35 H35C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36C 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
N5 C40 1.133(6) . . yes
C40 C41 1.452(7) . . no
N6 C42 1.164(7) . . yes
C41 H41B 0.9800 . . no
C41 H41C 0.9800 . . no
C41 H41A 0.9800 . . no
C42 C43 1.438(7) . . no
C43 H43A 0.9800 . . no
C43 H43B 0.9800 . . no
C43 H43C 0.9800 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ag1 Si1 171.76(4) . . . yes
Ag1 Si1 C1 114.84(10) . . . yes
Ag1 Si1 C25 114.32(10) . . . yes
Ag1 Si1 C32 110.88(9) . . . yes
C1 Si1 C25 112.35(14) . . . yes
C1 Si1 C32 106.75(14) . . . yes
C25 Si1 C32 95.80(15) . . . yes
O3 S1 C39 105.0(2) . . . yes
O1 S1 O3 114.50(18) . . . yes
O1 S1 C39 102.0(2) . . . yes
O1 S1 O2 114.65(18) . . . yes
O2 S1 C39 103.38(18) . . . yes
O2 S1 O3 115.1(2) . . . yes
C26 N1 C28 121.3(3) . . . yes
C25 N1 C28 127.9(3) . . . yes
C25 N1 C26 110.9(3) . . . yes
C27 N2 C31 122.2(3) . . . yes
C25 N2 C27 110.9(3) . . . yes
C25 N2 C31 126.8(3) . . . yes
C33 N3 C35 122.3(3) . . . yes
C32 N3 C33 111.4(3) . . . yes
C32 N3 C35 126.0(3) . . . yes
C32 N4 C34 110.8(3) . . . yes
C32 N4 C38 127.8(3) . . . yes
C34 N4 C38 121.3(3) . . . yes
Si1 C1 C2 126.9(3) . . . yes
C2 C1 C6 118.0(3) . . . no
Si1 C1 C6 115.0(2) . . . yes
C3 C2 C7 116.1(3) . . . no
C1 C2 C3 119.5(4) . . . no
C1 C2 C7 124.2(3) . . . no
C2 C3 C4 121.3(3) . . . no
C3 C4 C5 119.4(3) . . . no
C4 C5 C6 121.3(4) . . . no
C1 C6 C5 119.8(3) . . . no
C1 C6 C16 125.1(3) . . . no
C5 C6 C16 114.7(3) . . . no
C2 C7 C12 121.6(3) . . . no
C2 C7 C8 119.1(3) . . . no
C8 C7 C12 119.2(3) . . . no
C7 C8 C9 119.5(3) . . . no
C7 C8 C13 121.6(3) . . . no
C9 C8 C13 118.8(3) . . . no
C8 C9 C10 121.9(3) . . . no
C11 C10 C14 121.6(3) . . . no
C9 C10 C14 120.6(3) . . . no
C9 C10 C11 117.8(4) . . . no
C10 C11 C12 122.1(3) . . . no
C7 C12 C15 122.9(3) . . . no
C7 C12 C11 119.3(3) . . . no
C11 C12 C15 117.9(3) . . . no
C17 C16 C21 119.2(3) . . . no
C6 C16 C17 123.1(3) . . . no
C6 C16 C21 117.1(3) . . . no
C18 C17 C22 118.3(3) . . . no
C16 C17 C18 119.7(3) . . . no
C16 C17 C22 122.0(3) . . . no
C17 C18 C19 121.8(3) . . . no
C18 C19 C23 120.8(3) . . . no
C18 C19 C20 118.2(3) . . . no
C20 C19 C23 121.0(3) . . . no
C19 C20 C21 122.0(3) . . . no
C20 C21 C24 118.9(3) . . . no
C16 C21 C24 121.9(3) . . . no
C16 C21 C20 119.2(3) . . . no
N1 C25 N2 104.8(3) . . . yes
Si1 C25 N1 127.0(2) . . . yes
Si1 C25 N2 127.9(3) . . . yes
C27 C26 C29 130.4(4) . . . no
N1 C26 C27 107.0(3) . . . yes
N1 C26 C29 122.5(3) . . . yes
N2 C27 C26 106.4(3) . . . yes
C26 C27 C30 131.1(4) . . . no
N2 C27 C30 122.5(3) . . . yes
Si1 C32 N3 121.5(2) . . . yes
N3 C32 N4 104.5(3) . . . yes
Si1 C32 N4 134.0(2) . . . yes
C34 C33 C36 130.7(3) . . . no
N3 C33 C36 123.1(3) . . . yes
N3 C33 C34 106.2(3) . . . yes
C33 C34 C37 130.0(3) . . . no
N4 C34 C33 107.2(3) . . . yes
N4 C34 C37 122.7(3) . . . yes
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C5 C4 H4 120.00 . . . no
C3 C4 H4 120.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C8 C13 H13C 109.00 . . . no
C8 C13 H13B 109.00 . . . no
C8 C13 H13A 110.00 . . . no
H13B C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H14A C14 H14B 109.00 . . . no
C10 C14 H14A 109.00 . . . no
C10 C14 H14B 109.00 . . . no
C10 C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
H15A C15 H15C 109.00 . . . no
C12 C15 H15A 109.00 . . . no
C12 C15 H15B 109.00 . . . no
C12 C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C17 C22 H22C 109.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 110.00 . . . no
H22B C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 110.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 110.00 . . . no
C19 C23 H23C 109.00 . . . no
C19 C23 H23A 109.00 . . . no
C19 C23 H23B 110.00 . . . no
C21 C24 H24A 110.00 . . . no
H24A C24 H24B 109.00 . . . no
C21 C24 H24B 109.00 . . . no
C21 C24 H24C 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
N1 C28 H28B 110.00 . . . no
N1 C28 H28A 109.00 . . . no
H28A C28 H28B 110.00 . . . no
H28A C28 H28C 109.00 . . . no
N1 C28 H28C 109.00 . . . no
H28B C28 H28C 109.00 . . . no
C26 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
C26 C29 H29A 109.00 . . . no
C26 C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 110.00 . . . no
H30A C30 H30C 109.00 . . . no
C27 C30 H30A 109.00 . . . no
C27 C30 H30B 109.00 . . . no
C27 C30 H30C 110.00 . . . no
H30A C30 H30B 109.00 . . . no
H30B C30 H30C 109.00 . . . no
H31A C31 H31C 109.00 . . . no
N2 C31 H31B 110.00 . . . no
H31B C31 H31C 109.00 . . . no
N2 C31 H31A 109.00 . . . no
N2 C31 H31C 109.00 . . . no
H31A C31 H31B 110.00 . . . no
N3 C35 H35B 109.00 . . . no
N3 C35 H35A 109.00 . . . no
H35A C35 H35C 110.00 . . . no
N3 C35 H35C 109.00 . . . no
H35A C35 H35B 110.00 . . . no
H35B C35 H35C 109.00 . . . no
C33 C36 H36C 110.00 . . . no
C33 C36 H36A 109.00 . . . no
C33 C36 H36B 110.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 110.00 . . . no
H36A C36 H36B 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
C34 C37 H37A 109.00 . . . no
C34 C37 H37B 109.00 . . . no
C34 C37 H37C 109.00 . . . no
H37B C37 H37C 110.00 . . . no
H38B C38 H38C 109.00 . . . no
N4 C38 H38A 109.00 . . . no
N4 C38 H38B 110.00 . . . no
N4 C38 H38C 110.00 . . . no
H38A C38 H38B 110.00 . . . no
H38A C38 H38C 109.00 . . . no
S1 C39 F1 111.7(3) . . . yes
S1 C39 F2 110.7(3) . . . yes
S1 C39 F3 112.1(4) . . . yes
F1 C39 F2 107.6(4) . . . yes
F1 C39 F3 107.7(3) . . . yes
F2 C39 F3 106.9(3) . . . yes
N5 C40 C41 178.2(4) . . . yes
C40 C41 H41A 110.00 . . . no
C40 C41 H41B 110.00 . . . no
C40 C41 H41C 109.00 . . . no
H41A C41 H41B 109.00 . . . no
H41A C41 H41C 109.00 . . . no
H41B C41 H41C 109.00 . . . no
N6 C42 C43 179.2(5) . . . yes
C42 C43 H43A 109.00 . . . no
C42 C43 H43B 109.00 . . . no
C42 C43 H43C 109.00 . . . no
H43A C43 H43B 110.00 . . . no
H43A C43 H43C 109.00 . . . no
H43B C43 H43C 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 Si1 C1 C2 139.1(2) . . . . no
Ag1 Si1 C1 C6 -44.3(2) . . . . no
C25 Si1 C1 C2 6.2(3) . . . . no
C25 Si1 C1 C6 -177.3(2) . . . . no
C32 Si1 C1 C2 -97.6(3) . . . . no
C32 Si1 C1 C6 79.0(2) . . . . no
Ag1 Si1 C25 N1 -21.7(3) . . . . no
Ag1 Si1 C25 N2 151.7(2) . . . . no
C1 Si1 C25 N1 111.5(3) . . . . no
C1 Si1 C25 N2 -75.2(3) . . . . no
C32 Si1 C25 N1 -137.7(3) . . . . no
C32 Si1 C25 N2 35.6(3) . . . . no
Ag1 Si1 C32 N3 -46.3(3) . . . . no
Ag1 Si1 C32 N4 132.8(3) . . . . no
C1 Si1 C32 N3 -172.1(3) . . . . no
C1 Si1 C32 N4 7.1(4) . . . . no
C25 Si1 C32 N3 72.5(3) . . . . no
C25 Si1 C32 N4 -108.4(4) . . . . no
O1 S1 C39 F1 -57.5(4) . . . . no
O1 S1 C39 F2 62.3(3) . . . . no
O1 S1 C39 F3 -178.4(3) . . . . no
O2 S1 C39 F1 -176.8(3) . . . . no
O2 S1 C39 F2 -57.0(4) . . . . no
O2 S1 C39 F3 62.3(3) . . . . no
O3 S1 C39 F1 62.2(4) . . . . no
O3 S1 C39 F2 -178.0(3) . . . . no
O3 S1 C39 F3 -58.7(3) . . . . no
C26 N1 C25 Si1 175.4(2) . . . . no
C26 N1 C25 N2 0.9(3) . . . . no
C28 N1 C25 Si1 -6.4(5) . . . . no
C28 N1 C25 N2 179.1(3) . . . . no
C25 N1 C26 C27 -1.1(4) . . . . no
C25 N1 C26 C29 176.7(3) . . . . no
C28 N1 C26 C27 -179.4(3) . . . . no
C28 N1 C26 C29 -1.6(5) . . . . no
C31 N2 C25 Si1 5.6(5) . . . . no
C31 N2 C25 N1 -179.9(3) . . . . no
C25 N2 C27 C26 -0.3(3) . . . . no
C25 N2 C27 C30 -177.9(3) . . . . no
C31 N2 C27 C26 179.3(3) . . . . no
C31 N2 C27 C30 1.6(4) . . . . no
C27 N2 C25 N1 -0.4(3) . . . . no
C27 N2 C25 Si1 -174.9(2) . . . . no
C33 N3 C32 N4 0.1(4) . . . . no
C35 N3 C32 Si1 -7.2(5) . . . . no
C35 N3 C32 N4 173.4(3) . . . . no
C32 N3 C33 C34 -0.1(4) . . . . no
C32 N3 C33 C36 179.1(3) . . . . no
C35 N3 C33 C34 -173.8(3) . . . . no
C33 N3 C32 Si1 179.5(2) . . . . no
C35 N3 C33 C36 5.5(5) . . . . no
C38 N4 C32 Si1 4.1(6) . . . . no
C38 N4 C32 N3 -176.6(3) . . . . no
C34 N4 C32 N3 0.0(4) . . . . no
C32 N4 C34 C37 -176.2(4) . . . . no
C38 N4 C34 C33 176.8(3) . . . . no
C32 N4 C34 C33 -0.1(4) . . . . no
C34 N4 C32 Si1 -179.3(3) . . . . no
C38 N4 C34 C37 0.8(5) . . . . no
C2 C1 C6 C16 -163.4(3) . . . . no
Si1 C1 C2 C3 169.2(2) . . . . no
Si1 C1 C2 C7 -16.3(4) . . . . no
C6 C1 C2 C3 -7.3(4) . . . . no
C6 C1 C2 C7 167.3(3) . . . . no
Si1 C1 C6 C5 -168.1(2) . . . . no
Si1 C1 C6 C16 19.7(4) . . . . no
C2 C1 C6 C5 8.8(4) . . . . no
C1 C2 C7 C8 -61.2(4) . . . . no
C1 C2 C7 C12 123.7(3) . . . . no
C3 C2 C7 C8 113.5(3) . . . . no
C3 C2 C7 C12 -61.7(4) . . . . no
C1 C2 C3 C4 0.5(4) . . . . no
C7 C2 C3 C4 -174.5(3) . . . . no
C2 C3 C4 C5 4.9(4) . . . . no
C3 C4 C5 C6 -3.4(4) . . . . no
C4 C5 C6 C16 169.4(3) . . . . no
C4 C5 C6 C1 -3.6(4) . . . . no
C1 C6 C16 C17 -107.3(4) . . . . no
C1 C6 C16 C21 82.0(4) . . . . no
C5 C6 C16 C21 -90.6(4) . . . . no
C5 C6 C16 C17 80.1(4) . . . . no
C2 C7 C8 C9 179.4(3) . . . . no
C12 C7 C8 C13 170.4(3) . . . . no
C2 C7 C12 C11 179.1(3) . . . . no
C2 C7 C12 C15 0.7(5) . . . . no
C8 C7 C12 C11 4.0(5) . . . . no
C8 C7 C12 C15 -174.5(3) . . . . no
C2 C7 C8 C13 -5.0(5) . . . . no
C12 C7 C8 C9 -5.3(5) . . . . no
C7 C8 C9 C10 2.9(5) . . . . no
C13 C8 C9 C10 -172.9(3) . . . . no
C8 C9 C10 C11 0.9(5) . . . . no
C8 C9 C10 C14 179.5(3) . . . . no
C9 C10 C11 C12 -2.3(5) . . . . no
C14 C10 C11 C12 179.1(3) . . . . no
C10 C11 C12 C7 -0.1(5) . . . . no
C10 C11 C12 C15 178.4(3) . . . . no
C21 C16 C17 C18 -1.7(6) . . . . no
C21 C16 C17 C22 177.8(3) . . . . no
C6 C16 C21 C20 173.0(4) . . . . no
C6 C16 C21 C24 -6.1(6) . . . . no
C17 C16 C21 C20 1.9(6) . . . . no
C17 C16 C21 C24 -177.1(4) . . . . no
C6 C16 C17 C18 -172.2(4) . . . . no
C6 C16 C17 C22 7.3(6) . . . . no
C16 C17 C18 C19 0.8(6) . . . . no
C22 C17 C18 C19 -178.7(4) . . . . no
C17 C18 C19 C23 178.9(4) . . . . no
C17 C18 C19 C20 -0.2(6) . . . . no
C18 C19 C20 C21 0.5(6) . . . . no
C23 C19 C20 C21 -178.7(4) . . . . no
C19 C20 C21 C16 -1.3(6) . . . . no
C19 C20 C21 C24 177.8(4) . . . . no
C29 C26 C27 N2 -176.8(3) . . . . no
C29 C26 C27 C30 0.6(6) . . . . no
N1 C26 C27 N2 0.8(3) . . . . no
N1 C26 C27 C30 178.2(3) . . . . no
N3 C33 C34 N4 0.1(4) . . . . no
C36 C33 C34 C37 -3.4(7) . . . . no
N3 C33 C34 C37 175.8(4) . . . . no
C36 C33 C34 N4 -179.0(4) . . . . 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)
#
C22 H22C N4 0.9800 2.4800 3.367(5) 150.00 . yes
C29 H29C N5 0.9800 2.6100 3.585(5) 172.00 8_454 yes
C30 H30B O1 0.9800 2.5800 3.547(4) 168.00 6_555 yes
C30 H30C O1 0.9800 2.5100 3.449(6) 161.00 8_454 yes
C35 H35A O2 0.9800 2.5300 3.319(5) 138.00 6_555 yes
C37 H37B Cl1 0.9800 2.8100 3.793(5) 175.00 4_564 yes
C38 H38A N6 0.9800 2.5000 3.465(6) 167.00 4_564 yes
C41 H41A Cl1 0.9800 2.7600 3.699(5) 160.00 . yes
C43 H43A O2 0.9800 2.3600 3.265(6) 154.00 6_555 yes
C43 H43C O1 0.9800 2.4000 3.319(5) 156.00 8_454 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
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile, Diethylether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive
