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

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

data_La-H2-PF6
_database_code_depnum_ccdc_archive 'CCDC 1942899'
loop_
_audit_author_name
_audit_author_address
'Christian Jandl'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_formula_moiety         'C10 H13 N4 O2, F6 P, 3(H2 O)'
_chemical_formula_sum            'C10 H19 F6 N4 O5 P'
_chemical_formula_weight         420.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

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

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

_cell_length_a                   11.4241(3)
_cell_length_b                   6.2939(2)
_cell_length_c                   23.5348(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.120(2)
_cell_angle_gamma                90
_cell_volume                     1687.83(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    7417
_cell_measurement_theta_min      3.0504
_cell_measurement_theta_max      25.2275

_exptl_crystal_description       fragment
_exptl_crystal_colour            'pale yellow'

_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2012'
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_T_max  0.7452

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Poethig
scanspeed                           20 s per frame
dx                                  50 mm
3178 frames measured in 9 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_monochromator  'MONTEL optic'

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

# number of measured reflections (redundant set)
_diffrn_reflns_number            31974
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3103
# number of observed reflections (> n sig(I))
_reflns_number_gt                2521
_reflns_threshold_expression     i>2σ(i)

_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  
'SHELXL2013 (Sheldrick, 2013), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0252P)²+1.4507P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3103
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.049

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

# 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
O1 O Uani 0.11761(11) 0.4038(2) 0.28714(6) 1.000 0.0202(4) d . . .
O2 O Uani 0.31217(11) 0.4407(2) 0.30137(6) 1.000 0.0202(4) d . . .
N1 N Uani -0.02284(13) -0.1676(2) 0.36812(7) 1.000 0.0157(5) d . . .
N2 N Uani 0.12225(13) 0.0352(2) 0.35059(6) 1.000 0.0127(4) d . . .
N3 N Uani 0.33281(13) 0.0673(2) 0.36181(6) 1.000 0.0126(5) d . . .
N4 N Uani 0.48745(13) -0.0925(3) 0.39823(7) 1.000 0.0175(5) d . . .
C1 C Uani 0.06699(16) -0.1463(3) 0.33627(8) 1.000 0.0145(5) d . . .
C2 C Uani -0.02518(17) 0.0040(3) 0.40444(8) 1.000 0.0191(6) d . . .
C3 C Uani 0.06485(16) 0.1315(3) 0.39385(8) 1.000 0.0178(6) d . . .
C4 C Uani 0.22721(15) 0.1078(3) 0.32458(8) 1.000 0.0130(5) d . . .
C5 C Uani 0.39834(16) -0.1090(3) 0.35944(8) 1.000 0.0160(6) d . . .
C6 C Uani 0.47907(17) 0.0979(3) 0.42640(8) 1.000 0.0194(6) d . . .
C7 C Uani 0.38234(17) 0.1975(3) 0.40396(8) 1.000 0.0166(6) d . . .
C8 C Uani -0.10294(18) -0.3493(3) 0.36669(10) 1.000 0.0267(7) d . . .
C9 C Uani 0.57984(18) -0.2515(4) 0.41035(10) 1.000 0.0285(7) d . . .
C10 C Uani 0.21760(16) 0.3425(3) 0.30376(8) 1.000 0.0147(5) d . . .
P1 P Uani 0.22618(4) 0.64645(8) 0.49116(2) 1.000 0.0158(2) d . . .
F1 F Uani 0.36419(9) 0.60692(18) 0.48385(5) 1.000 0.0228(4) d . . .
F2 F Uani 0.09007(10) 0.68491(19) 0.49746(5) 1.000 0.0285(4) d . . .
F3 F Uani 0.25394(10) 0.6753(2) 0.55814(5) 1.000 0.0274(4) d . . .
F4 F Uani 0.20090(10) 0.6146(2) 0.42336(5) 1.000 0.0280(4) d . . .
F5 F Uani 0.20903(10) 0.39660(17) 0.49968(5) 1.000 0.0240(4) d . . .
F6 F Uani 0.24583(11) 0.89455(18) 0.48192(6) 1.000 0.0327(4) d . . .
O3 O Uani 0.60027(15) 0.7236(3) 0.24424(8) 1.000 0.0321(5) d . . .
O4 O Uani 0.71295(16) 0.0275(3) 0.31000(8) 1.000 0.0359(6) d . . .
O5 O Uani 0.55146(16) 0.3480(3) 0.29876(8) 1.000 0.0430(6) d . . .
H1 H Uiso 0.08870 -0.24350 0.30800 1.000 0.0170 c RU . .
H2 H Uiso -0.08060 0.02770 0.43200 1.000 0.0230 c RU . .
H3 H Uiso 0.08530 0.26190 0.41230 1.000 0.0210 c RU . .
H4 H Uiso 0.23410 0.01870 0.28980 1.000 0.0160 c RU . .
H5 H Uiso 0.38330 -0.22530 0.33430 1.000 0.0190 c RU . .
H6 H Uiso 0.53190 0.14950 0.45620 1.000 0.0230 c RU . .
H7 H Uiso 0.35370 0.33190 0.41510 1.000 0.0200 c RU . .
H8A H Uiso -0.18150 -0.30340 0.35220 1.000 0.0400 c RU . .
H8B H Uiso -0.10640 -0.40660 0.40530 1.000 0.0400 c RU . .
H8C H Uiso -0.07460 -0.45940 0.34170 1.000 0.0400 c RU . .
H9A H Uiso 0.57210 -0.36460 0.38170 1.000 0.0430 c RU . .
H9B H Uiso 0.57230 -0.31220 0.44830 1.000 0.0430 c RU . .
H9C H Uiso 0.65690 -0.18390 0.40920 1.000 0.0430 c RU . .
H3A H Uiso 0.527(3) 0.780(6) 0.2312(15) 1.000 0.092(12) d . . .
H3B H Uiso 0.642(3) 0.829(5) 0.2671(14) 1.000 0.071(10) d . . .
H4A H Uiso 0.656(3) 0.146(5) 0.3088(13) 1.000 0.067(9) d . . .
H4B H Uiso 0.773(3) 0.096(5) 0.2938(14) 1.000 0.080(11) d . . .
H5A H Uiso 0.474(3) 0.357(5) 0.2998(14) 1.000 0.081(11) d . . .
H5B H Uiso 0.574(3) 0.482(5) 0.2808(14) 1.000 0.074(10) d . . .


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

# 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
P1 F2 1.5911(12) . . yes
P1 F3 1.5958(13) . . yes
P1 F4 1.6135(13) . . yes
P1 F5 1.5991(12) . . yes
P1 F6 1.5947(12) . . yes
P1 F1 1.6175(11) . . yes
O1 C10 1.242(2) . . yes
O2 C10 1.249(2) . . yes
O3 H3A 0.94(3) . . no
O3 H3B 0.96(3) . . no
O4 H4A 0.99(3) . . no
O4 H4B 0.92(3) . . no
O5 H5B 0.99(3) . . no
O5 H5A 0.89(3) . . no
N1 C1 1.320(2) . . yes
N1 C2 1.379(2) . . yes
N1 C8 1.464(2) . . yes
N2 C1 1.337(2) . . yes
N2 C3 1.389(2) . . yes
N2 C4 1.458(2) . . yes
N3 C7 1.377(2) . . yes
N3 C4 1.462(2) . . yes
N3 C5 1.342(2) . . yes
N4 C9 1.468(3) . . yes
N4 C6 1.376(3) . . yes
N4 C5 1.322(2) . . yes
C2 C3 1.342(3) . . no
C4 C10 1.558(3) . . no
C6 C7 1.345(3) . . no
C1 H1 0.9500 . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 1.0000 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8A 0.9800 . . no
C8 H8C 0.9800 . . no
C8 H8B 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C9 H9A 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
F4 P1 F5 89.26(7) . . . yes
F4 P1 F6 90.22(7) . . . yes
F5 P1 F6 178.72(7) . . . yes
F2 P1 F3 90.96(6) . . . yes
F2 P1 F4 90.25(6) . . . yes
F1 P1 F2 179.24(7) . . . yes
F1 P1 F3 89.80(6) . . . yes
F1 P1 F4 88.99(6) . . . yes
F1 P1 F5 89.50(6) . . . yes
F1 P1 F6 89.33(6) . . . yes
F2 P1 F6 90.68(7) . . . yes
F3 P1 F4 178.71(7) . . . yes
F2 P1 F5 90.49(6) . . . yes
F3 P1 F6 90.19(7) . . . yes
F3 P1 F5 90.31(7) . . . yes
H3A O3 H3B 109(3) . . . no
H4A O4 H4B 98(3) . . . no
H5A O5 H5B 104(3) . . . no
C1 N1 C8 125.20(16) . . . yes
C2 N1 C8 125.90(16) . . . yes
C1 N1 C2 108.84(15) . . . yes
C3 N2 C4 128.07(14) . . . yes
C1 N2 C4 123.34(15) . . . yes
C1 N2 C3 108.57(15) . . . yes
C5 N3 C7 108.70(15) . . . yes
C4 N3 C5 123.93(15) . . . yes
C4 N3 C7 127.37(14) . . . yes
C5 N4 C6 108.93(16) . . . yes
C5 N4 C9 126.03(18) . . . yes
C6 N4 C9 125.04(17) . . . yes
N1 C1 N2 108.42(16) . . . yes
N1 C2 C3 107.70(16) . . . yes
N2 C3 C2 106.48(16) . . . yes
N2 C4 C10 112.81(14) . . . yes
N2 C4 N3 111.21(14) . . . yes
N3 C4 C10 112.98(14) . . . yes
N3 C5 N4 108.10(16) . . . yes
N4 C6 C7 107.48(17) . . . yes
N3 C7 C6 106.80(16) . . . yes
O2 C10 C4 116.21(16) . . . yes
O1 C10 C4 115.86(16) . . . yes
O1 C10 O2 127.65(18) . . . yes
N1 C1 H1 126.00 . . . no
N2 C1 H1 126.00 . . . no
C3 C2 H2 126.00 . . . no
N1 C2 H2 126.00 . . . no
C2 C3 H3 127.00 . . . no
N2 C3 H3 127.00 . . . no
N3 C4 H4 106.00 . . . no
N2 C4 H4 106.00 . . . no
C10 C4 H4 106.00 . . . no
N4 C5 H5 126.00 . . . no
N3 C5 H5 126.00 . . . no
C7 C6 H6 126.00 . . . no
N4 C6 H6 126.00 . . . no
N3 C7 H7 127.00 . . . no
C6 C7 H7 127.00 . . . no
N1 C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
N1 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
N1 C8 H8A 109.00 . . . no
H8B C8 H8C 109.00 . . . no
N4 C9 H9C 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
H9A C9 H9B 110.00 . . . no
N4 C9 H9A 109.00 . . . no
N4 C9 H9B 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 N2 -0.6(2) . . . . no
C8 N1 C1 N2 -177.85(17) . . . . no
C1 N1 C2 C3 0.4(2) . . . . no
C8 N1 C2 C3 177.66(17) . . . . no
C3 N2 C1 N1 0.5(2) . . . . no
C4 N2 C1 N1 178.86(15) . . . . no
C1 N2 C3 C2 -0.3(2) . . . . no
C4 N2 C3 C2 -178.52(16) . . . . no
C1 N2 C4 N3 -101.69(19) . . . . no
C1 N2 C4 C10 130.17(17) . . . . no
C3 N2 C4 N3 76.3(2) . . . . no
C3 N2 C4 C10 -51.8(2) . . . . no
C5 N3 C4 N2 92.5(2) . . . . no
C5 N3 C4 C10 -139.41(17) . . . . no
C7 N3 C4 N2 -87.9(2) . . . . no
C7 N3 C4 C10 40.2(2) . . . . no
C4 N3 C5 N4 179.12(15) . . . . no
C7 N3 C5 N4 -0.6(2) . . . . no
C4 N3 C7 C6 -179.02(16) . . . . no
C5 N3 C7 C6 0.6(2) . . . . no
C6 N4 C5 N3 0.3(2) . . . . no
C9 N4 C5 N3 179.37(17) . . . . no
C5 N4 C6 C7 0.1(2) . . . . no
C9 N4 C6 C7 -178.98(18) . . . . no
N1 C2 C3 N2 -0.1(2) . . . . no
N2 C4 C10 O1 -31.8(2) . . . . no
N2 C4 C10 O2 153.85(16) . . . . no
N3 C4 C10 O1 -159.03(16) . . . . no
N3 C4 C10 O2 26.6(2) . . . . no
N4 C6 C7 N3 -0.5(2) . . . . 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)
#
O3 H3A O1 0.94(3) 1.85(4) 2.786(2) 174(3) 2_555 yes
O3 H3B O4 0.96(3) 1.77(3) 2.725(3) 178(3) 1_565 yes
O4 H4A O5 0.99(3) 1.75(3) 2.734(3) 174(3) . yes
O4 H4B O3 0.92(3) 1.93(3) 2.846(3) 176(3) 2_645 yes
O5 H5A O2 0.89(3) 1.93(3) 2.800(2) 168(3) . yes
O5 H5B O3 0.99(3) 1.78(3) 2.766(3) 174(3) . yes
C1 H1 O1 0.9500 2.3000 3.128(2) 145.00 1_545 yes
C2 H2 F2 0.9500 2.4600 3.156(2) 130.00 3_566 yes
C4 H4 O2 1.0000 2.2300 3.147(2) 152.00 2_545 yes
C5 H5 O2 0.9500 2.3600 3.267(2) 159.00 1_545 yes
C6 H6 F1 0.9500 2.3500 3.252(2) 159.00 3_666 yes
C7 H7 F1 0.9500 2.3700 3.205(2) 147.00 . yes
C7 H7 F4 0.9500 2.5100 3.396(2) 155.00 . yes
C8 H8A O4 0.9800 2.5700 3.380(3) 140.00 1_455 yes
C9 H9B F1 0.9800 2.5200 3.374(3) 145.00 3_656 yes


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

data_Ag2(Lb)2
_database_code_depnum_ccdc_archive 'CCDC 1942901'
loop_
_audit_author_name
_audit_author_address
'Christian Jandl'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 Ag2 N8 O4, 2(C2 H6 O)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C32 H50 Ag2 N8 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         858.54
_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'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

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

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

_cell_length_a                   8.2043(6)
_cell_length_b                   11.6334(7)
_cell_length_c                   12.2004(8)
_cell_angle_alpha                100.631(3)
_cell_angle_beta                 90.414(3)
_cell_angle_gamma                91.170(3)
_cell_volume                     1144.16(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.4832
_cell_measurement_theta_max      25.8001
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.078
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             440
_exptl_absorpt_coefficient_mu    0.898
_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  0.6156
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Fischer
scanspeed                           10 s per frame
dx                                  34 mm
1510 frames measured in 10 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      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            19315
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4051
# number of observed reflections (> n sig(I))
_reflns_number_gt                3702
_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)+(0.0229P)²+0.8185P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4051
_refine_ls_number_parameters     266
_refine_ls_number_restraints     74
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0573
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.072

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

# 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 0.37077(2) 0.57707(2) 0.62712(2) 1.000 0.0116(1) d . . .
O1 O Uani 0.5292(6) 0.2235(5) 0.7612(3) 0.648(12) 0.0208(9) d DUP B 3
O1A O Uani 0.5763(11) 0.2672(8) 0.7635(5) 0.352(12) 0.0209(10) d DUP B 4
O2 O Uani 0.7055(13) 0.1768(9) 0.6234(6) 0.648(12) 0.0173(11) d DUP B 3
O2A O Uani 0.698(3) 0.1671(17) 0.6092(12) 0.352(12) 0.0176(11) d DUP B 4
N1 N Uani 0.1043(3) 0.41064(16) 0.69038(16) 1.000 0.0157(4) d U . .
N2 N Uani 0.3142(2) 0.31316(15) 0.63284(15) 1.000 0.0116(6) d . . .
N3 N Uani 0.4629(2) 0.22141(15) 0.47403(15) 1.000 0.0110(6) d . . .
N4 N Uani 0.4921(3) 0.17411(16) 0.29787(16) 1.000 0.0160(6) d . . .
C1 C Uani -0.0063(3) 0.5075(2) 0.7266(2) 1.000 0.0198(5) d U . .
C2 C Uani 0.2535(3) 0.42252(19) 0.65012(19) 1.000 0.0130(5) d U . .
C3 C Uani 0.0698(3) 0.2954(2) 0.6980(2) 1.000 0.0173(5) d U . .
O3 O Uani -0.1961(2) 0.06200(16) 0.41030(18) 1.000 0.0212(6) d . . .
C4 C Uani 0.2020(3) 0.2344(2) 0.6633(2) 1.000 0.0183(8) d . . .
C5 C Uani 0.4740(3) 0.28573(19) 0.58760(18) 1.000 0.0126(7) d . . .
C6 C Uani 0.5188(3) 0.26243(19) 0.38413(19) 1.000 0.0129(7) d . . .
C7 C Uani 0.4023(3) 0.10781(19) 0.4431(2) 1.000 0.0137(7) d . . .
C8 C Uani 0.4195(3) 0.0787(2) 0.3330(2) 1.000 0.0165(7) d . . .
C9 C Uani 0.5395(4) 0.1760(2) 0.1819(2) 1.000 0.0272(9) d . . .
C10 C Uani 0.5848(3) 0.2245(2) 0.6634(2) 1.000 0.0183(6) d U . .
C11 C Uani -0.1692(7) 0.4894(5) 0.6716(6) 0.589(10) 0.0236(10) d DUP A 1
C11A C Uani -0.1381(11) 0.4974(7) 0.6320(7) 0.411(10) 0.0229(10) d DUP A 2
C12 C Uani -0.0185(9) 0.5307(5) 0.8561(4) 0.589(10) 0.0274(10) d DUP A 1
C12A C Uani -0.0809(12) 0.5006(7) 0.8362(6) 0.411(10) 0.0226(10) d DUP A 2
C13 C Uani 0.3922(4) 0.1923(3) 0.1127(2) 1.000 0.0373(10) d . . .
C14 C Uani 0.6316(4) 0.0663(3) 0.1353(2) 1.000 0.0384(10) d . . .
C15 C Uani -0.0286(3) 0.0923(2) 0.4001(2) 1.000 0.0232(8) d . . .
C16 C Uani -0.0053(4) 0.2113(2) 0.3698(3) 1.000 0.0325(10) d . . .
H1 H Uiso 0.04440 0.57900 0.70530 1.000 0.0240 c RU A 1
H3 H Uiso -0.02890 0.26540 0.72310 1.000 0.0210 c RU . .
H4 H Uiso 0.21620 0.15300 0.66010 1.000 0.0220 c RU . .
H5 H Uiso 0.52920 0.36230 0.58360 1.000 0.0150 c RU . .
H7 H Uiso 0.35720 0.06000 0.49100 1.000 0.0160 c RU . .
H8 H Uiso 0.38810 0.00640 0.28720 1.000 0.0200 c RU . .
H9 H Uiso 0.61500 0.24480 0.18270 1.000 0.0330 c RU . .
H11A H Uiso -0.15640 0.47660 0.59050 0.589(10) 0.0350 c RUP A 1
H11B H Uiso -0.23490 0.55880 0.69560 0.589(10) 0.0350 c RUP A 1
H11C H Uiso -0.22390 0.42110 0.69240 0.589(10) 0.0350 c RUP A 1
H11D H Uiso -0.08630 0.50950 0.56280 0.411(10) 0.0340 c RUP A 2
H11E H Uiso -0.22050 0.55700 0.65360 0.411(10) 0.0340 c RUP A 2
H11F H Uiso -0.19020 0.41950 0.62040 0.411(10) 0.0340 c RUP A 2
H12A H Uiso 0.09020 0.54990 0.88910 0.589(10) 0.0410 c RUP A 1
H12B H Uiso -0.06230 0.46060 0.88030 0.589(10) 0.0410 c RUP A 1
H12C H Uiso -0.09090 0.59630 0.88040 0.589(10) 0.0410 c RUP A 1
H12D H Uiso 0.00480 0.48970 0.88950 0.411(10) 0.0340 c RUP A 2
H12E H Uiso -0.15870 0.43440 0.82700 0.411(10) 0.0340 c RUP A 2
H12F H Uiso -0.13780 0.57320 0.86410 0.411(10) 0.0340 c RUP A 2
H13A H Uiso 0.33850 0.26480 0.14580 1.000 0.0560 c RU . .
H13B H Uiso 0.31600 0.12590 0.11050 1.000 0.0560 c RU . .
H13C H Uiso 0.42600 0.19680 0.03670 1.000 0.0560 c RU . .
H14A H Uiso 0.72000 0.05630 0.18690 1.000 0.0580 c RU . .
H14B H Uiso 0.67740 0.07350 0.06280 1.000 0.0580 c RU . .
H14C H Uiso 0.55690 -0.00170 0.12600 1.000 0.0580 c RU . .
H2O H Uiso -0.227(4) 0.100(3) 0.462(3) 1.000 0.034(10) d . . .
H15A H Uiso 0.02130 0.03300 0.34210 1.000 0.0280 c RU . .
H15B H Uiso 0.02850 0.09110 0.47160 1.000 0.0280 c RU . .
H16A H Uiso 0.11140 0.22850 0.36420 1.000 0.0490 c RU . .
H16B H Uiso -0.05320 0.27050 0.42750 1.000 0.0490 c RU . .
H16C H Uiso -0.05910 0.21220 0.29800 1.000 0.0490 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 C2 2.087(2) . . yes
Ag1 C6 2.086(2) . 2_666 yes
O1 C10 1.283(5) . . yes
O1A C10 1.234(7) . . yes
O2 C10 1.207(10) . . yes
O2A C10 1.27(2) . . yes
N1 C2 1.336(3) . . yes
N1 C1 1.467(3) . . yes
N1 C3 1.385(3) . . yes
N2 C4 1.386(3) . . yes
N2 C2 1.356(3) . . yes
N2 C5 1.445(3) . . yes
N3 C6 1.354(3) . . yes
N3 C7 1.387(3) . . yes
N3 C5 1.450(3) . . yes
N4 C9 1.474(3) . . yes
N4 C6 1.342(3) . . yes
N4 C8 1.387(3) . . yes
C1 C11 1.485(7) . . no
C1 C12 1.557(5) . . no
C1 C11A 1.563(9) . . no
C1 C12A 1.490(8) . . no
C3 C4 1.337(3) . . no
O3 C15 1.424(3) . . yes
C5 C10 1.564(3) . . no
C7 C8 1.333(3) . . no
C9 C13 1.504(4) . . no
C9 C14 1.517(4) . . no
C1 H1 1.0000 . . no
C3 H3 0.9500 . . no
O3 H2O 0.75(4) . . no
C4 H4 0.9500 . . no
C5 H5 1.0000 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 1.0000 . . no
C11 H11B 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11C 0.9800 . . no
C11A H11F 0.9800 . . no
C11A H11E 0.9800 . . no
C11A H11D 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12C 0.9800 . . no
C12A H12D 0.9800 . . no
C12A H12E 0.9800 . . no
C12A H12F 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C13 H13A 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14B 0.9800 . . no
C15 C16 1.506(3) . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 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
C2 Ag1 C6 175.65(9) . . 2_666 yes
C1 N1 C2 124.6(2) . . . yes
C1 N1 C3 124.1(2) . . . yes
C2 N1 C3 111.2(2) . . . yes
C2 N2 C4 110.66(18) . . . yes
C2 N2 C5 123.25(18) . . . yes
C4 N2 C5 126.09(18) . . . yes
C5 N3 C6 124.21(18) . . . yes
C5 N3 C7 124.97(18) . . . yes
C6 N3 C7 110.73(19) . . . yes
C6 N4 C8 110.92(19) . . . yes
C6 N4 C9 124.7(2) . . . yes
C8 N4 C9 124.31(19) . . . yes
N1 C1 C11 113.3(3) . . . yes
N1 C1 C12 109.5(3) . . . yes
N1 C1 C11A 105.4(4) . . . yes
N1 C1 C12A 111.7(4) . . . yes
C11 C1 C12 112.0(4) . . . no
C11A C1 C12A 111.6(5) . . . no
Ag1 C2 N1 127.36(17) . . . yes
Ag1 C2 N2 127.82(17) . . . yes
N1 C2 N2 104.75(19) . . . yes
N1 C3 C4 106.9(2) . . . yes
N2 C4 C3 106.5(2) . . . yes
N2 C5 N3 111.24(18) . . . yes
N2 C5 C10 113.76(18) . . . yes
N3 C5 C10 112.38(18) . . . yes
N3 C6 N4 104.73(19) . . . yes
Ag1 C6 N3 130.34(16) 2_666 . . yes
Ag1 C6 N4 124.91(17) 2_666 . . yes
N3 C7 C8 106.6(2) . . . yes
N4 C8 C7 107.0(2) . . . yes
N4 C9 C13 110.3(2) . . . yes
N4 C9 C14 109.8(2) . . . yes
C13 C9 C14 112.9(2) . . . no
O1 C10 O2 126.6(5) . . . yes
O1 C10 C5 114.9(3) . . . yes
O2 C10 C5 118.3(4) . . . yes
O1A C10 O2A 130.2(9) . . . yes
O1A C10 C5 113.5(5) . . . yes
O2A C10 C5 112.5(8) . . . yes
N1 C1 H1 107.00 . . . no
C11 C1 H1 107.00 . . . no
C12 C1 H1 107.00 . . . no
C11A C1 H1 92.00 . . . no
C12A C1 H1 126.00 . . . no
N1 C3 H3 127.00 . . . no
C4 C3 H3 127.00 . . . no
C15 O3 H2O 107(3) . . . no
C3 C4 H4 127.00 . . . no
N2 C4 H4 127.00 . . . no
N2 C5 H5 106.00 . . . no
C10 C5 H5 106.00 . . . no
N3 C5 H5 106.00 . . . no
C8 C7 H7 127.00 . . . no
N3 C7 H7 127.00 . . . no
N4 C8 H8 126.00 . . . no
C7 C8 H8 127.00 . . . no
N4 C9 H9 108.00 . . . no
C13 C9 H9 108.00 . . . no
C14 C9 H9 108.00 . . . no
C1 C11 H11B 109.00 . . . no
C1 C11 H11C 109.00 . . . no
C1 C11 H11A 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11E C11A H11F 110.00 . . . no
C1 C11A H11F 109.00 . . . no
C1 C11A H11D 110.00 . . . no
C1 C11A H11E 109.00 . . . no
H11D C11A H11E 109.00 . . . no
H11D C11A H11F 109.00 . . . no
C1 C12 H12C 109.00 . . . no
C1 C12 H12B 110.00 . . . no
C1 C12 H12A 109.00 . . . no
H12B C12 H12C 110.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
C1 C12A H12E 109.00 . . . no
H12E C12A H12F 109.00 . . . no
C1 C12A H12F 109.00 . . . no
C1 C12A H12D 109.00 . . . no
H12D C12A H12F 109.00 . . . no
H12D C12A H12E 110.00 . . . no
C9 C13 H13B 109.00 . . . no
H13A C13 H13B 109.00 . . . no
C9 C13 H13A 109.00 . . . no
H13A C13 H13C 109.00 . . . no
C9 C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
C9 C14 H14A 109.00 . . . no
C9 C14 H14B 109.00 . . . no
C9 C14 H14C 109.00 . . . no
H14A C14 H14C 110.00 . . . no
O3 C15 C16 112.4(2) . . . yes
O3 C15 H15A 109.00 . . . no
O3 C15 H15B 109.00 . . . no
C16 C15 H15A 109.00 . . . no
C16 C15 H15B 109.00 . . . no
H15A C15 H15B 108.00 . . . no
C15 C16 H16A 109.00 . . . no
C15 C16 H16B 109.00 . . . no
C15 C16 H16C 109.00 . . . no
H16A C16 H16B 110.00 . . . no
H16A C16 H16C 110.00 . . . no
H16B C16 H16C 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 C11 126.0(4) . . . . no
C3 N1 C1 C11 -56.9(4) . . . . no
C2 N1 C1 C12 -108.2(3) . . . . no
C3 N1 C1 C12 69.0(4) . . . . no
C1 N1 C2 Ag1 -0.1(3) . . . . no
C3 N1 C2 Ag1 -177.51(17) . . . . no
C1 N1 C2 N2 177.1(2) . . . . no
C3 N1 C2 N2 -0.4(3) . . . . no
C1 N1 C3 C4 -176.5(2) . . . . no
C2 N1 C3 C4 1.0(3) . . . . no
C4 N2 C2 Ag1 176.74(17) . . . . no
C5 N2 C2 N1 179.05(19) . . . . no
C5 N2 C2 Ag1 -3.9(3) . . . . no
C4 N2 C2 N1 -0.4(2) . . . . no
C2 N2 C5 N3 -107.6(2) . . . . no
C2 N2 C4 C3 1.0(3) . . . . no
C5 N2 C4 C3 -178.4(2) . . . . no
C4 N2 C5 C10 -56.4(3) . . . . no
C4 N2 C5 N3 71.7(3) . . . . no
C2 N2 C5 C10 124.2(2) . . . . no
C5 N3 C6 N4 176.9(2) . . . . no
C6 N3 C5 N2 115.2(2) . . . . no
C7 N3 C5 N2 -68.5(3) . . . . no
C6 N3 C5 C10 -115.9(2) . . . . no
C7 N3 C5 C10 60.4(3) . . . . no
C7 N3 C6 Ag1 -178.30(18) . . . 2_666 no
C6 N3 C7 C8 -0.6(3) . . . . no
C7 N3 C6 N4 0.2(3) . . . . no
C5 N3 C6 Ag1 -1.6(3) . . . 2_666 no
C5 N3 C7 C8 -177.3(2) . . . . no
C9 N4 C8 C7 177.0(2) . . . . no
C6 N4 C9 C13 -104.9(3) . . . . no
C8 N4 C9 C14 -47.4(4) . . . . no
C8 N4 C6 N3 0.3(3) . . . . no
C8 N4 C9 C13 77.7(3) . . . . no
C6 N4 C8 C7 -0.6(3) . . . . no
C9 N4 C6 Ag1 1.2(4) . . . 2_666 no
C9 N4 C6 N3 -177.4(2) . . . . no
C8 N4 C6 Ag1 178.85(17) . . . 2_666 no
C6 N4 C9 C14 130.0(3) . . . . no
N1 C3 C4 N2 -1.2(3) . . . . no
N2 C5 C10 O1 -10.2(4) . . . . no
N3 C5 C10 O1 -137.8(3) . . . . no
N3 C5 C10 O2 37.3(6) . . . . no
N2 C5 C10 O2 164.9(6) . . . . no
N3 C7 C8 N4 0.7(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O3 H2O O2 0.75(4) 2.09(4) 2.826(8) 167(4) 1_455 yes
O3 H2O O2A 0.75(4) 1.93(4) 2.668(17) 167(4) 1_455 yes
C3 H3 O2 0.9500 2.5900 3.316(11) 134.00 1_455 yes
C4 H4 O3 0.9500 2.4900 3.398(3) 160.00 2_556 yes
C7 H7 O3 0.9500 2.4100 3.343(3) 169.00 2_556 yes

# SQUEEZE RESULTS (Version = 280417)
# 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 -0.015 -0.011 0.000 274 76 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains four additional molecules of ethanol disordered over
special positions which were treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON.
;


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

data_Au2La2
_database_code_depnum_ccdc_archive 'CCDC 1942900'
loop_
_audit_author_name
_audit_author_address
'Christian Jandl'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

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

# start Validation Reply Form
_vrf_PLAT029_Au2La2              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.924 Why?
RESPONSE: We were only able to measure single crystals that showed twinning,
and from the best specimen we were able to get diffraction data which allowed
for modelling the molecular structure. However, the HKLF 5 refinement resulted
in extreme high residual electron densities, therefore we used the HKLF4 file 
for refinement. Hence the lower completeness. 
;
_vrf_PLAT306_Au2La2              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O3 Check
RESPONSE: The crystal structure includes water molecules, of which the oxygen
atoms could be located but the hydrogen atoms not. Therefore they were not 
refined.
;
_vrf_PLAT430_Au2La2              
;
PROBLEM: Short Inter D...A Contact O1 ..O5 . 2.82 Ang.
RESPONSE: We expect hydrogen bonding between the carboxylic O1 and water O5. 
Therefore a close distance can be expected, however we were not able to refine
the hydrogen atoms (see above)
;
_vrf_PLAT911_Au2La2              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 234 Report
RESPONSE: As stated above, we processed the twinned data to an HKLF 4 file, 
therefore data was excluded, which belongs to multiple domains.
;
# end Validation Reply Form


# 5. CHEMICAL DATA

_chemical_formula_moiety         '2(C20 H22 Au2 N8 O4), C3 H9 O, C3 H3 O, 12(O)'
_chemical_formula_sum            'C23 H28 Au2 N8 O11'
_chemical_formula_weight         986.447
_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'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_Int_Tables_number      12

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

_cell_length_a                   15.6805(11)
_cell_length_b                   21.4574(13)
_cell_length_c                   12.2321(8)
_cell_angle_alpha                90
_cell_angle_beta                 126.911(3)
_cell_angle_gamma                90
_cell_volume                     3290.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9118
_cell_measurement_theta_min      2.5987
_cell_measurement_theta_max      26.5496

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'

_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.041
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    8.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1, Bruker, 2012'
_exptl_absorpt_correction_T_min  0.306275
_exptl_absorpt_correction_T_max  0.745372


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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             A. Poethig
scanspeed                           10 s per frame
dx                                  40 mm
6428 frames measured in 23 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'FR 591 rotating anode'
_diffrn_radiation_monochromator  'MONTEL optic'


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

# number of measured reflections (redundant set)
_diffrn_reflns_number            2859
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.1171
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.924
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             2859
# number of observed reflections (> n sig(I))
_reflns_number_gt                2090
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), 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.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'W=1/[Σ²(FO²)] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         2859
_refine_ls_number_parameters     239
_refine_ls_number_restraints     87
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_restrained_S_all      0.822
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.182

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

# 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 0.83548(2) 0.50000 0.35350(3) 1.000 0.0157(1) d STP . .
Au2 Au Uani 0.54246(2) 0.50000 0.19812(3) 1.000 0.0174(1) d STP . .
O1 O Uani 0.8196(3) 0.67312(16) 0.6199(4) 1.000 0.0252(12) d . . .
O2 O Uani 0.6449(3) 0.65527(17) 0.5175(3) 1.000 0.0307(14) d . . .
N1 N Uani 0.9009(3) 0.6274(2) 0.3270(4) 1.000 0.0228(17) d . . .
N2 N Uani 0.7959(3) 0.63725(18) 0.3840(4) 1.000 0.0200(16) d . . .
N3 N Uani 0.6096(3) 0.63674(19) 0.2752(4) 1.000 0.0190(17) d . . .
N4 N Uani 0.4519(3) 0.6271(2) 0.0881(4) 1.000 0.0210(17) d . . .
C1 C Uani 0.8429(3) 0.5937(2) 0.3540(5) 1.000 0.0173(17) d U . .
O1_2 O Uani 0.773(6) 0.50000 0.582(7) 0.50(6) 0.079(13) d STU A 2
C2 C Uani 0.8896(4) 0.6899(3) 0.3387(6) 1.000 0.034(2) d . . .
C3 C Uani 0.8249(4) 0.6970(3) 0.3747(6) 1.000 0.029(2) d . . .
C4 C Uani 0.7128(4) 0.6225(2) 0.3992(5) 1.000 0.0175(17) d . . .
C5 C Uani 0.5362(4) 0.5937(2) 0.1903(5) 1.000 0.0170(17) d . . .
C6 C Uani 0.4723(5) 0.6897(3) 0.1092(6) 1.000 0.031(2) d . . .
C7 C Uani 0.5714(5) 0.6966(3) 0.2272(6) 1.000 0.028(2) d . . .
C8 C Uani 0.7296(5) 0.6542(2) 0.5259(6) 1.000 0.024(2) d . . .
C9 C Uani 0.9610(4) 0.6012(3) 0.2821(6) 1.000 0.039(2) d . . .
C10 C Uani 0.3505(4) 0.6010(3) -0.0230(6) 1.000 0.034(2) d . . .
C1_2 C Uani 0.741(5) 0.50000 0.655(4) 0.50(6) 0.071(12) d STU A 2
C2_2 C Uani 0.613(5) 0.50000 0.568(5) 0.50(6) 0.090(13) d STU A 2
O1_1 O Uani 0.801(4) 0.50000 0.604(7) 0.50(6) 0.051(9) d STU A 1
C3_2 C Uani 0.805(5) 0.50000 0.798(5) 0.50(6) 0.133(18) d STU A 2
O3 O Uani 0.5841(3) 0.65516(18) 0.6848(4) 1.000 0.0376(14) d . . .
C1_1 C Uani 0.794(3) 0.50000 0.686(4) 0.50(6) 0.057(10) d STU A 1
C2_1 C Uani 0.684(4) 0.50000 0.653(5) 0.50(6) 0.068(11) d STU A 1
C3_1 C Uani 0.886(5) 0.50000 0.841(3) 0.50(6) 0.119(15) d STU A 1
O4 O Uani 0.7549(3) 0.6985(2) 0.9397(4) 1.000 0.0490(17) d . . .
O5 O Uani 0.8958(3) 0.6595(3) 0.8945(4) 1.000 0.085(2) d . . .
H2 H Uiso 0.92232 0.72263 0.32368 1.000 0.0410 c RU . .
H3 H Uiso 0.80324 0.73511 0.39069 1.000 0.0350 c RU . .
H4 H Uiso 0.71506 0.57639 0.41316 1.000 0.0210 c RU . .
H6 H Uiso 0.42541 0.72223 0.05161 1.000 0.0370 c RU . .
H7 H Uiso 0.60755 0.73468 0.26897 1.000 0.0330 c RU . .
H9A H Uiso 0.91608 0.60060 0.18199 1.000 0.0580 c RU . .
H9B H Uiso 0.98287 0.55853 0.31698 1.000 0.0580 c RU . .
H9C H Uiso 1.02439 0.62670 0.31729 1.000 0.0580 c RU . .
H10A H Uiso 0.30890 0.63281 -0.09358 1.000 0.0520 c RU . .
H10B H Uiso 0.31125 0.58715 0.01166 1.000 0.0520 c RU . .
H10C H Uiso 0.36274 0.56543 -0.06219 1.000 0.0520 c RU . .
H2A_2 H Uiso 0.59160 0.46835 0.60523 0.25(3) 0.1350 c RUP A 2
H2B_2 H Uiso 0.58075 0.49054 0.47247 0.25(3) 0.1350 c RUP A 2
H2C_2 H Uiso 0.58910 0.54111 0.57469 0.25(3) 0.1350 c RUP A 2
H3A_2 H Uiso 0.76802 0.52197 0.82889 0.25(3) 0.1960 c RUP A 2
H3B_2 H Uiso 0.87267 0.52108 0.83456 0.25(3) 0.1960 c RUP A 2
H3C_2 H Uiso 0.81926 0.45694 0.83166 0.25(3) 0.1960 c RUP A 2
H2A_1 H Uiso 0.66387 0.54276 0.65692 0.25(3) 0.1050 c RUP A 1
H2C_1 H Uiso 0.63187 0.48299 0.56124 0.25(3) 0.1050 c RUP A 1
H3A_1 H Uiso 0.86074 0.51798 0.89065 0.25(3) 0.1770 c RUP A 1
H2B_1 H Uiso 0.68502 0.47425 0.72012 0.25(3) 0.1050 c RUP A 1
H3B_1 H Uiso 0.94551 0.52490 0.85886 0.25(3) 0.1770 c RUP A 1
H3C_1 H Uiso 0.90997 0.45713 0.87219 0.25(3) 0.1770 c RUP A 1


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

# 10. MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.014(4) . . yes
Au1 C1 2.014(4) . 4_565 yes
Au2 C5 2.012(4) . . yes
Au2 C5 2.012(4) . 4_565 yes
O1 C8 1.237(8) . . yes
O2 C8 1.269(10) . . yes
N1 C1 1.349(8) . . yes
N1 C2 1.371(8) . . yes
N1 C9 1.459(9) . . yes
N2 C1 1.370(7) . . yes
N2 C3 1.388(8) . . yes
N2 C4 1.457(9) . . yes
N3 C4 1.437(7) . . yes
N3 C5 1.349(7) . . yes
N3 C7 1.390(8) . . yes
N4 C5 1.356(7) . . yes
N4 C6 1.369(8) . . yes
N4 C10 1.447(8) . . yes
O1_2 C1_2 1.26(12) . . yes
C2 C3 1.335(11) . . no
C4 C8 1.563(8) . . no
C6 C7 1.351(10) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 1.0000 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C9 H9A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C10 H10A 0.9800 . . no
C1_2 C2_2 1.61(11) . . no
C1_2 C3_2 1.40(6) . . no
O1_1 C1_1 1.07(9) . . yes
C2_2 H2B_2 0.9800 . . no
C2_2 H2C_2 0.9800 . . no
C2_2 H2A_2 0.9800 . . no
C3_2 H3B_2 0.9800 . . no
C3_2 H3C_2 0.9800 . . no
C3_2 H3A_2 0.9800 . . no
C1_1 C2_1 1.52(9) . . no
C1_1 C3_1 1.55(5) . . no
C2_1 H2B_1 0.9800 . . no
C3_1 H3B_1 0.9800 . . no
C3_1 H3C_1 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 C1 173.6(2) . . 4_565 yes
C5 Au2 C5 175.1(2) . . 4_565 yes
C1 N1 C2 110.5(5) . . . yes
C1 N1 C9 124.7(5) . . . yes
C2 N1 C9 124.7(5) . . . yes
C1 N2 C3 110.7(5) . . . yes
C1 N2 C4 123.5(4) . . . yes
C3 N2 C4 125.0(5) . . . yes
C4 N3 C5 124.5(4) . . . yes
C4 N3 C7 124.7(4) . . . yes
C5 N3 C7 110.8(5) . . . yes
C5 N4 C6 110.9(5) . . . yes
C5 N4 C10 125.1(5) . . . yes
C6 N4 C10 123.9(5) . . . yes
Au1 C1 N1 125.5(4) . . . yes
Au1 C1 N2 130.0(4) . . . yes
N1 C1 N2 104.5(4) . . . yes
N1 C2 C3 108.5(6) . . . yes
N2 C3 C2 105.8(6) . . . yes
N2 C4 N3 110.2(4) . . . yes
N2 C4 C8 113.6(5) . . . yes
N3 C4 C8 111.5(5) . . . yes
Au2 C5 N3 130.7(4) . . . yes
Au2 C5 N4 124.4(4) . . . yes
N3 C5 N4 104.9(4) . . . yes
N4 C6 C7 107.3(6) . . . yes
N3 C7 C6 106.1(5) . . . yes
O1 C8 O2 128.6(6) . . . yes
O1 C8 C4 118.9(7) . . . yes
O2 C8 C4 112.5(5) . . . yes
N1 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N2 C3 H3 127.00 . . . no
C2 C3 H3 127.00 . . . no
N2 C4 H4 107.00 . . . no
N3 C4 H4 107.00 . . . no
C8 C4 H4 107.00 . . . no
N4 C6 H6 126.00 . . . no
C7 C6 H6 126.00 . . . no
N3 C7 H7 127.00 . . . no
C6 C7 H7 127.00 . . . no
N1 C9 H9A 109.00 . . . no
N1 C9 H9B 109.00 . . . no
N1 C9 H9C 110.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 110.00 . . . no
H9B C9 H9C 109.00 . . . no
N4 C10 H10A 109.00 . . . no
N4 C10 H10B 109.00 . . . no
N4 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 110.00 . . . no
H10B C10 H10C 110.00 . . . no
O1_2 C1_2 C2_2 114(5) . . . yes
O1_2 C1_2 C3_2 126(8) . . . yes
C2_2 C1_2 C3_2 120(7) . . . no
O1_1 C1_1 C2_1 119(6) . . . yes
O1_1 C1_1 C3_1 127(7) . . . yes
C2_1 C1_1 C3_1 114(5) . . . 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 -178.8(4) . . . . no
C9 N1 C1 Au1 5.3(7) . . . . no
C2 N1 C1 N2 -0.5(6) . . . . no
C9 N1 C1 N2 -176.4(4) . . . . no
C1 N1 C2 C3 0.6(6) . . . . no
C9 N1 C2 C3 176.5(5) . . . . no
C3 N2 C1 Au1 178.5(4) . . . . no
C4 N2 C1 N1 170.2(4) . . . . no
C4 N2 C1 Au1 -11.6(7) . . . . no
C3 N2 C1 N1 0.2(6) . . . . no
C1 N2 C4 N3 -98.6(5) . . . . no
C1 N2 C3 C2 0.1(6) . . . . no
C4 N2 C3 C2 -169.7(5) . . . . no
C3 N2 C4 C8 -56.1(6) . . . . no
C3 N2 C4 N3 69.9(6) . . . . no
C1 N2 C4 C8 135.4(5) . . . . no
C4 N3 C5 Au2 -2.3(10) . . . . no
C5 N3 C4 N2 110.4(6) . . . . no
C7 N3 C4 N2 -70.3(7) . . . . no
C5 N3 C4 C8 -122.4(6) . . . . no
C7 N3 C4 C8 56.8(8) . . . . no
C4 N3 C7 C6 -179.9(6) . . . . no
C5 N3 C7 C6 -0.5(8) . . . . no
C7 N3 C5 Au2 178.3(5) . . . . no
C4 N3 C5 N4 179.8(6) . . . . no
C7 N3 C5 N4 0.4(7) . . . . no
C10 N4 C5 Au2 6.4(9) . . . . no
C6 N4 C5 N3 -0.2(7) . . . . no
C10 N4 C5 N3 -175.6(6) . . . . no
C6 N4 C5 Au2 -178.3(5) . . . . no
C5 N4 C6 C7 -0.1(9) . . . . no
C10 N4 C6 C7 175.3(6) . . . . no
N1 C2 C3 N2 -0.4(6) . . . . no
N3 C4 C8 O1 -145.0(5) . . . . no
N3 C4 C8 O2 36.6(6) . . . . no
N2 C4 C8 O1 -19.7(6) . . . . no
N2 C4 C8 O2 161.9(4) . . . . no
N4 C6 C7 N3 0.4(9) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C3 H3 O2 0.9500 2.5200 3.356(7) 147.00 7_666 yes
C4 H4 O1_2 1.0000 2.3500 3.20(4) 143.00 . yes
C4 H4 O1_1 1.0000 2.4800 3.31(4) 139.00 . yes
C7 H7 O1 0.9500 2.2800 3.224(7) 172.00 7_666 yes
C9 H9C O1 0.9800 2.3000 3.271(9) 169.00 2_756 yes


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

data_Ag2(La2)2
_database_code_depnum_ccdc_archive 'CCDC 1942902'
loop_
_audit_author_name
_audit_author_address
'Christian Jandl'
;Technische Universitaet Muenchen
Germany
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-08-26 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C20 H22 Ag2 N8 O4)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C40 H44 Ag4 N16 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1308.39
_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'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

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

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

_cell_length_a                   11.3434(5)
_cell_length_b                   12.6516(5)
_cell_length_c                   12.7157(6)
_cell_angle_alpha                107.761(2)
_cell_angle_beta                 99.703(2)
_cell_angle_gamma                113.659(2)
_cell_volume                     1500.65(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      2.6475
_cell_measurement_theta_max      28.3237
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.082
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    1.339
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7165
_exptl_absorpt_correction_T_max  0.7457

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           5 s per frame
dx                                  34 mm
3639 frames measured in 13 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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            107428
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.45
_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             6857
# number of observed reflections (> n sig(I))
_reflns_number_gt                6017
_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)+(0.0164P)²+1.8533P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6857
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0459
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.074

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

# 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 0.21213(2) 0.53459(2) 0.57531(2) 1.000 0.0111(1) d . . .
Ag2 Ag Uani 0.33142(2) 0.72693(2) 0.41807(2) 1.000 0.0133(1) d . . .
O1 O Uani 0.45295(15) 0.33382(14) 0.40037(13) 1.000 0.0197(5) d . . .
O2 O Uani 0.54961(16) 0.46512(16) 0.31863(14) 1.000 0.0239(5) d . . .
O3 O Uani 0.69159(15) 1.01683(15) 0.81325(15) 1.000 0.0251(5) d . . .
O4 O Uani 0.61950(16) 0.88065(15) 0.89630(14) 1.000 0.0257(5) d . . .
N1 N Uani 0.04170(17) 0.25607(16) 0.39208(16) 1.000 0.0163(5) d . . .
N2 N Uani 0.21761(17) 0.34795(16) 0.34842(14) 1.000 0.0124(5) d . . .
N3 N Uani 0.31381(17) 0.47897(16) 0.25162(15) 1.000 0.0141(5) d . . .
N4 N Uani 0.25973(18) 0.57209(18) 0.15337(16) 1.000 0.0206(5) d . . .
N5 N Uani 0.35779(17) 0.98613(16) 0.54548(16) 1.000 0.0163(5) d . . .
N6 N Uani 0.43276(17) 0.93341(15) 0.67592(15) 1.000 0.0136(5) d . . .
N7 N Uani 0.35030(17) 0.80685(15) 0.77879(14) 1.000 0.0120(5) d . . .
N8 N Uani 0.16605(17) 0.68356(17) 0.79465(15) 1.000 0.0145(5) d . . .
C1 C Uani -0.0614(2) 0.2309(2) 0.4495(2) 1.000 0.0212(6) d . . .
C2 C Uani 0.1519(2) 0.37018(19) 0.42654(18) 1.000 0.0130(6) d . . .
C3 C Uani 0.0377(2) 0.1648(2) 0.2962(2) 1.000 0.0233(7) d . . .
C4 C Uani 0.1486(2) 0.2218(2) 0.26847(19) 1.000 0.0216(6) d . . .
C5 C Uani 0.3414(2) 0.44467(19) 0.34857(17) 1.000 0.0132(6) d . . .
C6 C Uani 0.2955(2) 0.5810(2) 0.26398(18) 1.000 0.0150(6) d . . .
C7 C Uani 0.2903(2) 0.4076(2) 0.13555(19) 1.000 0.0236(7) d . . .
C8 C Uani 0.2558(3) 0.4666(2) 0.0743(2) 1.000 0.0285(7) d . . .
C9 C Uani 0.2245(3) 0.6595(2) 0.1202(2) 1.000 0.0311(8) d . . .
C10 C Uani 0.4574(2) 0.40786(19) 0.35410(18) 1.000 0.0157(6) d . . .
C11 C Uani 0.2945(2) 0.9822(2) 0.4331(2) 1.000 0.0221(7) d . . .
C12 C Uani 0.37595(19) 0.89106(19) 0.55869(18) 1.000 0.0136(5) d . . .
C13 C Uani 0.4020(2) 1.0858(2) 0.6525(2) 1.000 0.0204(6) d . . .
C14 C Uani 0.4494(2) 1.05341(19) 0.7349(2) 1.000 0.0196(6) d . . .
C15 C Uani 0.4585(2) 0.85643(18) 0.73174(18) 1.000 0.0130(5) d . . .
C16 C Uani 0.2459(2) 0.68560(19) 0.72660(17) 1.000 0.0120(5) d . . .
C17 C Uani 0.3339(2) 0.8788(2) 0.87661(18) 1.000 0.0174(6) d . . .
C18 C Uani 0.2180(2) 0.8003(2) 0.88643(18) 1.000 0.0185(6) d . . .
C19 C Uani 0.0417(2) 0.5715(2) 0.7764(2) 1.000 0.0213(6) d . . .
C20 C Uani 0.6042(2) 0.9270(2) 0.82426(19) 1.000 0.0180(6) d . . .
H1A H Uiso -0.01740 0.25450 0.53240 1.000 0.0320 c RU . .
H1B H Uiso -0.12840 0.14050 0.41170 1.000 0.0320 c RU . .
H1C H Uiso -0.10750 0.28070 0.44280 1.000 0.0320 c RU . .
H3 H Uiso -0.03040 0.07830 0.25720 1.000 0.0280 c RU . .
H4 H Uiso 0.17470 0.18360 0.20660 1.000 0.0260 c RU . .
H5 H Uiso 0.37400 0.52180 0.42210 1.000 0.0160 c RU . .
H7 H Uiso 0.29720 0.33260 0.10560 1.000 0.0280 c RU . .
H8 H Uiso 0.23290 0.44070 -0.00800 1.000 0.0340 c RU . .
H9A H Uiso 0.25220 0.73540 0.19050 1.000 0.0470 c RU . .
H9B H Uiso 0.12570 0.61800 0.08090 1.000 0.0470 c RU . .
H9C H Uiso 0.27200 0.68360 0.06680 1.000 0.0470 c RU . .
H11A H Uiso 0.33850 1.06700 0.43410 1.000 0.0330 c RU . .
H11B H Uiso 0.19710 0.95360 0.41990 1.000 0.0330 c RU . .
H11C H Uiso 0.30560 0.92320 0.36990 1.000 0.0330 c RU . .
H13 H Uiso 0.39930 1.16270 0.66530 1.000 0.0240 c RU . .
H14 H Uiso 0.48680 1.10270 0.81710 1.000 0.0240 c RU . .
H15 H Uiso 0.45230 0.78210 0.66880 1.000 0.0160 c RU . .
H17 H Uiso 0.39270 0.96590 0.92650 1.000 0.0210 c RU . .
H18 H Uiso 0.17930 0.82120 0.94520 1.000 0.0220 c RU . .
H19A H Uiso -0.01260 0.59760 0.81970 1.000 0.0320 c RU . .
H19B H Uiso 0.06610 0.51650 0.80450 1.000 0.0320 c RU . .
H19C H Uiso -0.01170 0.52520 0.69270 1.000 0.0320 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 C2 2.097(2) . . yes
Ag1 C16 2.102(2) . . yes
Ag1 O2 2.808(2) . 2_666 yes
Ag2 C6 2.082(2) . . yes
Ag2 C12 2.086(2) . . yes
O1 C10 1.239(3) . . yes
O2 C10 1.254(3) . . yes
O3 C20 1.238(3) . . yes
O4 C20 1.253(3) . . yes
N1 C1 1.461(3) . . yes
N1 C2 1.349(3) . . yes
N1 C3 1.379(3) . . yes
N2 C2 1.367(3) . . yes
N2 C4 1.390(3) . . yes
N2 C5 1.445(3) . . yes
N3 C5 1.453(3) . . yes
N3 C6 1.355(3) . . yes
N3 C7 1.388(3) . . yes
N4 C6 1.353(3) . . yes
N4 C8 1.383(3) . . yes
N4 C9 1.464(4) . . yes
N5 C11 1.464(3) . . yes
N5 C12 1.352(3) . . yes
N5 C13 1.382(3) . . yes
N6 C12 1.355(3) . . yes
N6 C14 1.390(3) . . yes
N6 C15 1.455(3) . . yes
N7 C15 1.455(3) . . yes
N7 C16 1.361(3) . . yes
N7 C17 1.391(3) . . yes
N8 C16 1.352(3) . . yes
N8 C18 1.382(3) . . yes
N8 C19 1.462(3) . . yes
C3 C4 1.343(4) . . no
C5 C10 1.560(4) . . no
C7 C8 1.343(4) . . no
C13 C14 1.343(3) . . no
C15 C20 1.560(3) . . no
C17 C18 1.347(4) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 1.0000 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C15 H15 1.0000 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 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
C2 Ag1 C16 172.01(10) . . . yes
O2 Ag1 C2 92.66(8) 2_666 . . yes
O2 Ag1 C16 91.82(7) 2_666 . . yes
C6 Ag2 C12 171.15(9) . . . yes
Ag1 O2 C10 108.28(15) 2_666 . . yes
C1 N1 C2 124.32(19) . . . yes
C1 N1 C3 123.5(2) . . . yes
C2 N1 C3 112.1(2) . . . yes
C2 N2 C4 111.3(2) . . . yes
C2 N2 C5 123.80(18) . . . yes
C4 N2 C5 124.90(19) . . . yes
C5 N3 C6 122.55(18) . . . yes
C5 N3 C7 125.4(2) . . . yes
C6 N3 C7 111.83(19) . . . yes
C6 N4 C8 111.2(2) . . . yes
C6 N4 C9 124.8(2) . . . yes
C8 N4 C9 123.99(19) . . . yes
C11 N5 C12 124.56(19) . . . yes
C11 N5 C13 124.3(2) . . . yes
C12 N5 C13 111.14(19) . . . yes
C12 N6 C14 111.11(19) . . . yes
C12 N6 C15 123.55(19) . . . yes
C14 N6 C15 125.03(18) . . . yes
C15 N7 C16 123.76(18) . . . yes
C15 N7 C17 124.68(19) . . . yes
C16 N7 C17 111.4(2) . . . yes
C16 N8 C18 111.8(2) . . . yes
C16 N8 C19 124.72(19) . . . yes
C18 N8 C19 123.5(2) . . . yes
Ag1 C2 N1 126.61(17) . . . yes
Ag1 C2 N2 129.70(17) . . . yes
N1 C2 N2 103.45(19) . . . yes
N1 C3 C4 106.8(2) . . . yes
N2 C4 C3 106.3(2) . . . yes
N2 C5 N3 110.93(18) . . . yes
N2 C5 C10 112.19(19) . . . yes
N3 C5 C10 113.27(18) . . . yes
Ag2 C6 N3 128.26(15) . . . yes
Ag2 C6 N4 127.65(18) . . . yes
N3 C6 N4 103.86(19) . . . yes
N3 C7 C8 105.8(2) . . . yes
N4 C8 C7 107.3(2) . . . yes
O1 C10 O2 128.0(2) . . . yes
O1 C10 C5 116.8(2) . . . yes
O2 C10 C5 115.1(2) . . . yes
Ag2 C12 N5 123.28(15) . . . yes
Ag2 C12 N6 132.24(17) . . . yes
N5 C12 N6 104.38(19) . . . yes
N5 C13 C14 107.1(2) . . . yes
N6 C14 C13 106.3(2) . . . yes
N6 C15 N7 109.36(19) . . . yes
N6 C15 C20 113.09(19) . . . yes
N7 C15 C20 113.10(17) . . . yes
Ag1 C16 N7 129.08(17) . . . yes
Ag1 C16 N8 127.11(17) . . . yes
N7 C16 N8 103.81(18) . . . yes
N7 C17 C18 106.2(2) . . . yes
N8 C18 C17 106.8(2) . . . yes
O3 C20 O4 128.2(2) . . . yes
O3 C20 C15 116.2(2) . . . yes
O4 C20 C15 115.4(2) . . . yes
N1 C1 H1A 109.00 . . . no
N1 C1 H1B 109.00 . . . no
N1 C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 110.00 . . . no
H1B C1 H1C 110.00 . . . no
N1 C3 H3 127.00 . . . no
C4 C3 H3 127.00 . . . no
N2 C4 H4 127.00 . . . no
C3 C4 H4 127.00 . . . no
N2 C5 H5 107.00 . . . no
N3 C5 H5 107.00 . . . no
C10 C5 H5 107.00 . . . no
N3 C7 H7 127.00 . . . no
C8 C7 H7 127.00 . . . no
N4 C8 H8 126.00 . . . no
C7 C8 H8 126.00 . . . no
N4 C9 H9A 109.00 . . . no
N4 C9 H9B 110.00 . . . no
N4 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
N5 C11 H11A 110.00 . . . no
N5 C11 H11B 109.00 . . . no
N5 C11 H11C 109.00 . . . no
H11A C11 H11B 110.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
N5 C13 H13 126.00 . . . no
C14 C13 H13 127.00 . . . no
N6 C14 H14 127.00 . . . no
C13 C14 H14 127.00 . . . no
N6 C15 H15 107.00 . . . no
N7 C15 H15 107.00 . . . no
C20 C15 H15 107.00 . . . no
N7 C17 H17 127.00 . . . no
C18 C17 H17 127.00 . . . no
N8 C18 H18 127.00 . . . no
C17 C18 H18 127.00 . . . no
N8 C19 H19A 109.00 . . . no
N8 C19 H19B 109.00 . . . no
N8 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 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
O2 Ag1 C2 N1 113.8(2) 2_666 . . . no
O2 Ag1 C2 N2 -59.6(2) 2_666 . . . no
O2 Ag1 C16 N7 63.8(2) 2_666 . . . no
O2 Ag1 C16 N8 -116.7(2) 2_666 . . . no
C2 Ag1 O2 C10 86.43(16) . . 2_666 2_666 no
C16 Ag1 O2 C10 -100.18(16) . . 2_666 2_666 no
Ag1 O2 C10 O1 -18.6(3) 2_666 . . . no
Ag1 O2 C10 C5 155.59(14) 2_666 . . . no
C1 N1 C2 Ag1 5.0(3) . . . . no
C1 N1 C2 N2 179.8(2) . . . . no
C3 N1 C2 Ag1 -174.55(17) . . . . no
C3 N1 C2 N2 0.2(3) . . . . no
C1 N1 C3 C4 -179.4(2) . . . . no
C2 N1 C3 C4 0.2(3) . . . . no
C4 N2 C2 Ag1 174.03(17) . . . . no
C4 N2 C2 N1 -0.5(3) . . . . no
C5 N2 C2 Ag1 -7.1(3) . . . . no
C5 N2 C2 N1 178.3(2) . . . . no
C2 N2 C4 C3 0.6(3) . . . . no
C5 N2 C4 C3 -178.2(2) . . . . no
C2 N2 C5 N3 -106.5(2) . . . . no
C2 N2 C5 C10 125.7(2) . . . . no
C4 N2 C5 N3 72.2(3) . . . . no
C4 N2 C5 C10 -55.6(3) . . . . no
C6 N3 C5 N2 97.1(3) . . . . no
C6 N3 C5 C10 -135.7(2) . . . . no
C7 N3 C5 N2 -76.5(3) . . . . no
C7 N3 C5 C10 50.7(3) . . . . no
C5 N3 C6 Ag2 10.9(3) . . . . no
C5 N3 C6 N4 -174.2(2) . . . . no
C7 N3 C6 Ag2 -174.71(18) . . . . no
C7 N3 C6 N4 0.1(3) . . . . no
C5 N3 C7 C8 173.9(2) . . . . no
C6 N3 C7 C8 -0.3(3) . . . . no
C8 N4 C6 Ag2 175.0(2) . . . . no
C8 N4 C6 N3 0.1(3) . . . . no
C9 N4 C6 Ag2 -7.2(4) . . . . no
C9 N4 C6 N3 177.9(2) . . . . no
C6 N4 C8 C7 -0.3(3) . . . . no
C9 N4 C8 C7 -178.2(3) . . . . no
C11 N5 C12 Ag2 5.5(3) . . . . no
C11 N5 C12 N6 -177.9(2) . . . . no
C13 N5 C12 Ag2 -176.87(17) . . . . no
C13 N5 C12 N6 -0.2(3) . . . . no
C11 N5 C13 C14 177.9(2) . . . . no
C12 N5 C13 C14 0.2(3) . . . . no
C14 N6 C12 Ag2 176.37(19) . . . . no
C14 N6 C12 N5 0.1(3) . . . . no
C15 N6 C12 Ag2 -9.8(4) . . . . no
C15 N6 C12 N5 174.0(2) . . . . no
C12 N6 C14 C13 0.0(3) . . . . no
C15 N6 C14 C13 -173.8(2) . . . . no
C12 N6 C15 N7 -99.7(2) . . . . no
C12 N6 C15 C20 133.3(2) . . . . no
C14 N6 C15 N7 73.4(3) . . . . no
C14 N6 C15 C20 -53.7(3) . . . . no
C16 N7 C15 N6 102.6(2) . . . . no
C16 N7 C15 C20 -130.4(2) . . . . no
C17 N7 C15 N6 -72.0(3) . . . . no
C17 N7 C15 C20 55.0(3) . . . . no
C15 N7 C16 Ag1 3.6(3) . . . . no
C15 N7 C16 N8 -176.0(2) . . . . no
C17 N7 C16 Ag1 178.82(17) . . . . no
C17 N7 C16 N8 -0.8(2) . . . . no
C15 N7 C17 C18 176.0(2) . . . . no
C16 N7 C17 C18 0.9(3) . . . . no
C18 N8 C16 Ag1 -179.16(17) . . . . no
C18 N8 C16 N7 0.5(3) . . . . no
C19 N8 C16 Ag1 2.4(3) . . . . no
C19 N8 C16 N7 -178.0(2) . . . . no
C16 N8 C18 C17 0.0(3) . . . . no
C19 N8 C18 C17 178.5(2) . . . . no
N1 C3 C4 N2 -0.5(3) . . . . no
N2 C5 C10 O1 -26.4(3) . . . . no
N2 C5 C10 O2 158.81(18) . . . . no
N3 C5 C10 O1 -152.90(19) . . . . no
N3 C5 C10 O2 32.3(3) . . . . no
N3 C7 C8 N4 0.4(3) . . . . no
N5 C13 C14 N6 -0.1(3) . . . . no
N6 C15 C20 O3 -22.6(3) . . . . no
N6 C15 C20 O4 161.4(2) . . . . no
N7 C15 C20 O3 -147.6(2) . . . . no
N7 C15 C20 O4 36.4(3) . . . . no
N7 C17 C18 N8 -0.5(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C5 H5 O1 1.0000 2.3200 3.205(3) 146.00 2_666 yes
C15 H15 O1 1.0000 2.2100 3.109(3) 149.00 2_666 yes
C17 H17 O4 0.9500 2.5500 3.273(3) 133.00 2_677 yes

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.008 0.003 424 156 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains a network of 16 partly disordered molecules of water
which were treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;



#===END
