# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1818388'
_audit_update_record             
;
2018-10-05 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag3 I5 2-,C20 H20 N4 2+'
_chemical_formula_sum            'C20 H20 Ag3 I5 N4'
_chemical_formula_weight         1274.51

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.655(4)
_cell_length_b                   13.100(3)
_cell_length_c                   12.832(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.08(3)
_cell_angle_gamma                90
_cell_volume                     2945.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25104
_cell_measurement_theta_min      3.110
_cell_measurement_theta_max      27.436

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.874
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    7.232
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            25104
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.110
_diffrn_reflns_theta_max         27.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             6547
_reflns_number_gt                4967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+9.6377P] 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_extinction_coef       .
_refine_ls_number_reflns         6547
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.27372(4) 0.65425(5) 0.84187(6) 0.06681(18) Uani 1 1 d . . . . .
Ag2 Ag 0.18236(4) 0.82241(5) 0.69228(5) 0.06239(17) Uani 1 1 d . . . . .
Ag3 Ag 0.18190(4) 0.69418(5) 0.43721(5) 0.06333(17) Uani 1 1 d . . . . .
I1 I 0.05790(3) 0.88598(3) 0.75511(4) 0.04631(12) Uani 1 1 d . . . . .
I2 I 0.19867(3) 0.58858(3) 0.99847(4) 0.04739(12) Uani 1 1 d . . . . .
I3 I 0.31706(3) 0.86886(3) 0.88926(4) 0.05005(13) Uani 1 1 d . . . . .
I4 I 0.40572(3) 0.55147(4) 0.86343(4) 0.05303(13) Uani 1 1 d . . . . .
I5 I 0.16205(3) 0.60948(3) 0.62979(4) 0.05718(14) Uani 1 1 d . . . . .
N1 N 0.5169(3) 0.2590(4) 0.3566(4) 0.0469(13) Uani 1 1 d . . . . .
N2 N 0.0609(3) 0.2768(4) 1.0318(4) 0.0388(12) Uani 1 1 d . . . . .
N3 N 0.4400(3) 0.2923(4) 0.4460(4) 0.0377(12) Uani 1 1 d . . . . .
N4 N 0.1235(3) 0.2289(4) 0.9266(4) 0.0360(11) Uani 1 1 d . . . . .
C1 C 0.3353(4) 0.3521(5) 0.6358(6) 0.0472(17) Uani 1 1 d . . . . .
H1 H 0.324641 0.408874 0.671457 0.057 Uiso 1 1 calc R U . . .
C2 C 0.3802(4) 0.3638(5) 0.5711(6) 0.0492(17) Uani 1 1 d . . . . .
H2 H 0.400342 0.427400 0.564457 0.059 Uiso 1 1 calc R U . . .
C3 C 0.3953(4) 0.2805(5) 0.5161(5) 0.0384(14) Uani 1 1 d . . . . .
C4 C 0.3662(4) 0.1857(5) 0.5270(6) 0.0474(17) Uani 1 1 d . . . . .
H4 H 0.375915 0.129457 0.489619 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3226(4) 0.1755(5) 0.5944(6) 0.0438(16) Uani 1 1 d . . . . .
H5 H 0.304083 0.111283 0.603003 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3055(3) 0.2578(4) 0.6494(5) 0.0341(13) Uani 1 1 d . . . . .
C7 C 0.2050(4) 0.1479(5) 0.8360(5) 0.0407(15) Uani 1 1 d . . . . .
H7 H 0.200423 0.085659 0.868105 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1688(3) 0.2341(4) 0.8558(5) 0.0354(13) Uani 1 1 d . . . . .
C9 C 0.1747(4) 0.3260(5) 0.8066(5) 0.0419(15) Uani 1 1 d . . . . .
H9 H 0.148496 0.382961 0.817824 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2193(4) 0.3329(5) 0.7409(5) 0.0435(16) Uani 1 1 d . . . . .
H10 H 0.223865 0.395497 0.709493 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2578(3) 0.2483(4) 0.7202(5) 0.0332(13) Uani 1 1 d . . . . .
C12 C 0.2482(4) 0.1559(5) 0.7675(5) 0.0403(15) Uani 1 1 d . . . . .
H12 H 0.271642 0.097761 0.752657 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4818(4) 0.2205(5) 0.4219(6) 0.0477(16) Uani 1 1 d . . . . .
H13 H 0.485911 0.153342 0.446902 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4968(4) 0.3597(6) 0.3384(7) 0.0565(19) Uani 1 1 d . . . . .
H14 H 0.512854 0.404847 0.295005 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4500(4) 0.3814(6) 0.3942(6) 0.0554(19) Uani 1 1 d . . . . .
H15 H 0.428245 0.444570 0.397714 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5704(5) 0.2035(7) 0.3165(7) 0.071(2) Uani 1 1 d . . . . .
H16A H 0.588037 0.247785 0.270765 0.106 Uiso 1 1 calc R U . . .
H16B H 0.613105 0.180891 0.378620 0.106 Uiso 1 1 calc R U . . .
H16C H 0.545175 0.145518 0.273878 0.106 Uiso 1 1 calc R U . . .
C17 C 0.1075(4) 0.3071(5) 0.9798(5) 0.0404(15) Uani 1 1 d . . . . .
H17 H 0.126037 0.373089 0.980679 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0484(4) 0.1749(6) 1.0135(6) 0.0551(19) Uani 1 1 d . . . . .
H18 H 0.019408 0.133256 1.042400 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0860(4) 0.1458(5) 0.9460(6) 0.0541(18) Uani 1 1 d . . . . .
H19 H 0.086258 0.080554 0.917534 0.065 Uiso 1 1 calc R U . . .
C20 C 0.0256(4) 0.3430(6) 1.0940(6) 0.058(2) Uani 1 1 d . . . . .
H20A H -0.005734 0.302447 1.123657 0.087 Uiso 1 1 calc R U . . .
H20B H 0.064819 0.375856 1.153555 0.087 Uiso 1 1 calc R U . . .
H20C H -0.005360 0.393871 1.045013 0.087 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 I4 2.7360(9) . ?
Ag1 I5 2.8630(13) . ?
Ag1 I3 2.9308(10) . ?
Ag1 I2 2.9445(10) . ?
Ag1 Ag2 3.0325(11) . ?
Ag1 Ag3 3.1324(10) 4_576 ?
Ag2 I1 2.8320(9) . ?
Ag2 I2 2.8559(9) 4_575 ?
Ag2 I5 2.8911(9) . ?
Ag2 I3 2.9517(14) . ?
Ag2 Ag3 3.1533(11) 4_576 ?
Ag3 I5 2.8467(9) . ?
Ag3 I1 2.8640(13) 4_575 ?
Ag3 I3 2.9127(10) 4_575 ?
Ag3 I2 2.9402(9) 4_575 ?
N1 C13 1.327(8) . ?
N1 C14 1.369(9) . ?
N1 C16 1.464(8) . ?
N2 C17 1.326(8) . ?
N2 C18 1.361(9) . ?
N2 C20 1.478(8) . ?
N3 C13 1.325(8) . ?
N3 C15 1.387(8) . ?
N3 C3 1.430(8) . ?
N4 C17 1.321(8) . ?
N4 C19 1.363(8) . ?
N4 C8 1.439(7) . ?
C1 C2 1.376(9) . ?
C1 C6 1.390(9) . ?
C2 C3 1.379(9) . ?
C3 C4 1.382(9) . ?
C4 C5 1.382(9) . ?
C5 C6 1.385(8) . ?
C6 C11 1.480(8) . ?
C7 C8 1.383(8) . ?
C7 C12 1.386(8) . ?
C8 C9 1.381(8) . ?
C9 C10 1.377(9) . ?
C10 C11 1.395(8) . ?
C11 C12 1.392(8) . ?
C14 C15 1.335(10) . ?
C18 C19 1.343(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I4 Ag1 I5 109.35(3) . . ?
I4 Ag1 I3 106.05(3) . . ?
I5 Ag1 I3 116.91(3) . . ?
I4 Ag1 I2 114.18(3) . . ?
I5 Ag1 I2 103.15(3) . . ?
I3 Ag1 I2 107.49(3) . . ?
I4 Ag1 Ag2 135.42(3) . . ?
I5 Ag1 Ag2 58.65(3) . . ?
I3 Ag1 Ag2 59.31(3) . . ?
I2 Ag1 Ag2 110.40(3) . . ?
I4 Ag1 Ag3 150.04(3) . 4_576 ?
I5 Ag1 Ag3 100.60(3) . 4_576 ?
I3 Ag1 Ag3 57.31(2) . 4_576 ?
I2 Ag1 Ag3 57.77(2) . 4_576 ?
Ag2 Ag1 Ag3 61.50(2) . 4_576 ?
I1 Ag2 I2 118.08(3) . 4_575 ?
I1 Ag2 I5 108.69(3) . . ?
I2 Ag2 I5 101.27(2) 4_575 . ?
I1 Ag2 I3 103.64(3) . . ?
I2 Ag2 I3 110.35(3) 4_575 . ?
I5 Ag2 I3 115.36(2) . . ?
I1 Ag2 Ag1 111.78(3) . . ?
I2 Ag2 Ag1 130.02(3) 4_575 . ?
I5 Ag2 Ag1 57.75(3) . . ?
I3 Ag2 Ag1 58.63(3) . . ?
I1 Ag2 Ag3 56.87(3) . 4_576 ?
I2 Ag2 Ag3 159.01(3) 4_575 4_576 ?
I5 Ag2 Ag3 99.49(2) . 4_576 ?
I3 Ag2 Ag3 56.88(3) . 4_576 ?
Ag1 Ag2 Ag3 60.81(3) . 4_576 ?
I5 Ag3 I1 104.83(3) . 4_575 ?
I5 Ag3 I3 116.93(3) . 4_575 ?
I1 Ag3 I3 103.83(3) 4_575 4_575 ?
I5 Ag3 I2 100.30(2) . 4_575 ?
I1 Ag3 I2 123.71(3) 4_575 4_575 ?
I3 Ag3 I2 108.09(2) 4_575 4_575 ?
I5 Ag3 Ag1 146.89(3) . 4_575 ?
I1 Ag3 Ag1 108.09(3) 4_575 4_575 ?
I3 Ag3 Ag1 57.86(2) 4_575 4_575 ?
I2 Ag3 Ag1 57.91(2) 4_575 4_575 ?
I5 Ag3 Ag2 152.13(3) . 4_575 ?
I1 Ag3 Ag2 55.90(3) 4_575 4_575 ?
I3 Ag3 Ag2 58.07(3) 4_575 4_575 ?
I2 Ag3 Ag2 107.26(2) 4_575 4_575 ?
Ag1 Ag3 Ag2 57.69(3) 4_575 4_575 ?
Ag2 I1 Ag3 67.23(3) . 4_576 ?
Ag2 I2 Ag3 78.72(2) 4_576 4_576 ?
Ag2 I2 Ag1 133.85(3) 4_576 . ?
Ag3 I2 Ag1 64.321(19) 4_576 . ?
Ag3 I3 Ag1 64.83(2) 4_576 . ?
Ag3 I3 Ag2 65.05(3) 4_576 . ?
Ag1 I3 Ag2 62.06(2) . . ?
Ag3 I5 Ag1 118.44(3) . . ?
Ag3 I5 Ag2 79.68(2) . . ?
Ag1 I5 Ag2 63.60(2) . . ?
C13 N1 C14 108.0(5) . . ?
C13 N1 C16 125.2(6) . . ?
C14 N1 C16 126.7(6) . . ?
C17 N2 C18 108.0(5) . . ?
C17 N2 C20 125.9(6) . . ?
C18 N2 C20 126.0(6) . . ?
C13 N3 C15 107.4(5) . . ?
C13 N3 C3 126.0(5) . . ?
C15 N3 C3 126.6(5) . . ?
C17 N4 C19 107.6(5) . . ?
C17 N4 C8 125.2(5) . . ?
C19 N4 C8 127.1(5) . . ?
C2 C1 C6 121.8(6) . . ?
C1 C2 C3 119.6(6) . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 N3 120.1(6) . . ?
C4 C3 N3 119.7(5) . . ?
C3 C4 C5 119.1(6) . . ?
C4 C5 C6 122.1(6) . . ?
C5 C6 C1 117.1(6) . . ?
C5 C6 C11 122.6(5) . . ?
C1 C6 C11 120.2(5) . . ?
C8 C7 C12 118.7(6) . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 N4 119.0(5) . . ?
C7 C8 N4 120.4(5) . . ?
C10 C9 C8 119.8(6) . . ?
C9 C10 C11 121.5(6) . . ?
C12 C11 C10 117.2(5) . . ?
C12 C11 C6 122.3(5) . . ?
C10 C11 C6 120.4(5) . . ?
C7 C12 C11 122.1(6) . . ?
N3 C13 N1 109.5(6) . . ?
C15 C14 N1 107.7(6) . . ?
C14 C15 N3 107.4(6) . . ?
N4 C17 N2 109.4(5) . . ?
C19 C18 N2 107.1(6) . . ?
C18 C19 N4 107.8(6) . . ?

_refine_diff_density_max         1.536
_refine_diff_density_min         -1.764
_refine_diff_density_rms         0.148



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1818391'
_audit_update_record             
;
2018-10-05 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag5 I6 1-, C14 H23 N4 1+, C3 H7 N O'
_chemical_formula_sum            'C17 H30 Ag5 I6 N5 O'
_chemical_formula_weight         1621.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8970 1.1010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4740 1.8120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C m'
_space_group_name_Hall           'C -2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.078(4)
_cell_length_b                   21.543(4)
_cell_length_c                   7.9092(16)
_cell_angle_alpha                90
_cell_angle_beta                 107.59(3)
_cell_angle_gamma                90
_cell_volume                     3423.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13589
_cell_measurement_theta_min      3.012
_cell_measurement_theta_max      25.349

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.145
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    8.240
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_T_max  0.404
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            13589
_diffrn_reflns_av_unetI/netI     0.1410
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             6062
_reflns_number_gt                5724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     0.878
_reflns_Friedel_fraction_full    0.880

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²+29.4440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2404 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6062
_refine_ls_number_parameters     336
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.81308(6) 0.57692(6) 0.27216(15) 0.0578(3) Uani 1 1 d . . . . .
Ag2 Ag 0.87752(6) 0.62301(6) -0.17291(15) 0.0602(3) Uani 1 1 d . . . . .
Ag3 Ag 0.96371(6) 0.62269(6) 0.39022(15) 0.0584(3) Uani 1 1 d . . . . .
Ag4 Ag 1.02916(6) 0.57564(6) -0.05761(16) 0.0599(3) Uani 1 1 d . . . . .
Ag5 Ag 1.05461(10) 0.500000 0.4728(2) 0.0596(4) Uani 1 2 d S T P . .
Ag6 Ag 0.78383(9) 0.500000 -0.2544(2) 0.0591(4) Uani 1 2 d S T P . .
I1 I 0.91994(6) 0.500000 -0.28161(13) 0.0363(2) Uani 1 2 d S T P . .
I2 I 0.92050(6) 0.500000 0.21873(14) 0.0374(3) Uani 1 2 d S T P . .
I3 I 1.11781(6) 0.500000 0.20195(16) 0.0430(3) Uani 1 2 d S T P . .
I4 I 0.75602(4) 0.60972(4) -0.09200(10) 0.0406(2) Uani 1 1 d . . . . .
I5 I 0.98413(4) 0.68092(4) 0.08703(11) 0.0408(2) Uani 1 1 d . . . . .
I6 I 1.08591(4) 0.61113(4) 0.66846(10) 0.0414(2) Uani 1 1 d . . . . .
I7 I 0.72202(6) 0.500000 0.37018(16) 0.0418(3) Uani 1 2 d S T P . .
I8 I 0.85935(4) 0.68085(4) 0.49036(11) 0.0398(2) Uani 1 1 d . . . . .
N1 N 0.8563(6) 0.1423(6) 0.2951(17) 0.050(3) Uani 1 1 d . . . . .
H1 H 0.897187 0.141357 0.295601 0.060 Uiso 1 1 calc R U . . .
N2 N 0.4853(6) 0.3569(6) 0.2997(18) 0.052(3) Uani 1 1 d . . . . .
N3 N 0.7517(5) 0.1633(5) 0.2184(14) 0.033(2) Uani 1 1 d . . . . .
N4 N 0.5914(6) 0.3391(5) 0.3650(15) 0.039(3) Uani 1 1 d . . . . .
N5 N 0.2968(9) 0.500000 0.906(3) 0.049(4) Uani 1 2 d S T P . .
N6 N 0.5399(9) 0.500000 0.667(3) 0.052(5) Uani 1 2 d S T P . .
O1 O 0.3902(13) 0.500000 1.119(6) 0.168(15) Uani 1 2 d S T P . .
O2 O 0.4358(11) 0.500000 0.660(4) 0.135(10) Uani 1 2 d S T P . .
C1 C 0.8307(8) 0.1120(8) 0.412(2) 0.054(4) Uani 1 1 d . . . . .
H1A H 0.854140 0.087021 0.505600 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7653(9) 0.1252(8) 0.365(2) 0.057(4) Uani 1 1 d . . . . .
H2 H 0.734954 0.111184 0.420823 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8076(8) 0.1734(6) 0.181(2) 0.046(4) Uani 1 1 d . . . . .
C4 C 0.5745(8) 0.3756(7) 0.215(2) 0.048(4) Uani 1 1 d . . . . .
H4 H 0.602612 0.388549 0.151690 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5098(8) 0.3889(8) 0.179(2) 0.057(4) Uani 1 1 d . . . . .
H5 H 0.485375 0.414848 0.088953 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5354(8) 0.3295(7) 0.405(2) 0.043(3) Uani 1 1 d . . . . .
C7 C 0.6847(7) 0.1897(8) 0.123(2) 0.052(4) Uani 1 1 d . . . . .
H7A H 0.650598 0.160941 0.132905 0.062 Uiso 1 1 calc R U . . .
H7B H 0.680801 0.193881 -0.001937 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6727(7) 0.2519(7) 0.1941(19) 0.041(3) Uani 1 1 d . . . . .
H8A H 0.630427 0.267921 0.119867 0.049 Uiso 1 1 calc R U . . .
H8B H 0.707142 0.280326 0.184337 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6717(7) 0.2518(7) 0.3876(18) 0.042(3) Uani 1 1 d . . . . .
H9A H 0.637745 0.223103 0.399107 0.051 Uiso 1 1 calc R U . . .
H9B H 0.714312 0.237179 0.463463 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6579(7) 0.3150(8) 0.448(2) 0.049(4) Uani 1 1 d . . . . .
H10A H 0.665409 0.313477 0.575592 0.058 Uiso 1 1 calc R U . . .
H10B H 0.689850 0.343955 0.426883 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8169(10) 0.2135(8) 0.035(3) 0.063(4) Uani 1 1 d . . . . .
H11A H 0.781012 0.243573 0.002706 0.075 Uiso 1 1 calc R U . . .
H11B H 0.858220 0.236269 0.080837 0.075 Uiso 1 1 calc R U . . .
C12 C 0.8184(17) 0.1806(10) -0.124(3) 0.108(9) Uani 1 1 d . . . . .
H12A H 0.854209 0.151064 -0.093832 0.162 Uiso 1 1 calc R U . . .
H12B H 0.825105 0.209696 -0.208462 0.162 Uiso 1 1 calc R U . . .
H12C H 0.776981 0.159250 -0.173325 0.162 Uiso 1 1 calc R U . . .
C13 C 0.5306(11) 0.2899(8) 0.557(3) 0.076(6) Uani 1 1 d D . . . .
H13A H 0.571531 0.266507 0.601890 0.091 Uiso 1 1 calc R U . . .
H13B H 0.494556 0.260466 0.513231 0.091 Uiso 1 1 calc R U . . .
C14 C 0.519(2) 0.3262(12) 0.706(3) 0.151(14) Uani 1 1 d D . . . .
H14A H 0.560433 0.333166 0.796321 0.227 Uiso 1 1 calc R U . . .
H14B H 0.489657 0.303163 0.756071 0.227 Uiso 1 1 calc R U . . .
H14C H 0.498693 0.365302 0.662784 0.227 Uiso 1 1 calc R U . . .
C15 C 0.2675(17) 0.500000 0.709(4) 0.082(9) Uani 1 2 d S T P . .
H15A H 0.302608 0.497400 0.654965 0.123 Uiso 0.5 1 d R U P A -1
H15B H 0.242798 0.537610 0.671664 0.123 Uiso 0.5 1 d R U P A -1
H15C H 0.238368 0.464980 0.672904 0.123 Uiso 0.5 1 d R U P A -1
C16 C 0.2506(16) 0.500000 1.002(4) 0.087(9) Uani 1 2 d S T P . .
H16A H 0.271532 0.515587 1.119280 0.130 Uiso 0.5 1 calc R U P B -1
H16B H 0.235287 0.458418 1.009083 0.130 Uiso 0.5 1 calc R U P B -1
H16C H 0.213555 0.525995 0.943008 0.130 Uiso 0.5 1 calc R U P B -1
C17 C 0.3610(18) 0.500000 0.976(6) 0.098(11) Uani 1 2 d S T P . .
H17 H 0.385711 0.500000 0.896388 0.117 Uiso 1 2 calc R U P . .
C18 C 0.5700(19) 0.500000 0.850(4) 0.092(10) Uani 1 2 d S T P . .
H18A H 0.612330 0.520466 0.877836 0.137 Uiso 0.5 1 calc R U P C -1
H18B H 0.576258 0.457991 0.892747 0.137 Uiso 0.5 1 calc R U P C -1
H18C H 0.541991 0.521543 0.906911 0.137 Uiso 0.5 1 calc R U P C -1
C19 C 0.5841(16) 0.500000 0.559(4) 0.074(8) Uani 1 2 d S T P . .
H19A H 0.597790 0.458238 0.545516 0.111 Uiso 0.5 1 calc R U P D -1
H19B H 0.622560 0.524859 0.614452 0.111 Uiso 0.5 1 calc R U P D -1
H19C H 0.561363 0.516903 0.444135 0.111 Uiso 0.5 1 calc R U P D -1
C20 C 0.4745(12) 0.500000 0.582(5) 0.076(8) Uani 1 2 d S T P . .
H20 H 0.459927 0.500000 0.458673 0.091 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 I8 2.8151(16) . ?
Ag1 I7 2.8161(16) . ?
Ag1 I4 2.8544(17) . ?
Ag1 I2 2.9376(16) . ?
Ag1 Ag3 3.1832(19) . ?
Ag1 Ag1 3.314(3) 2_565 ?
Ag2 I5 2.8357(18) . ?
Ag2 I4 2.8357(16) . ?
Ag2 I8 2.8593(16) 1_554 ?
Ag2 I1 3.0042(15) . ?
Ag2 Ag4 3.214(2) . ?
Ag2 Ag6 3.2509(17) . ?
Ag3 I8 2.8443(16) . ?
Ag3 I6 2.8483(18) . ?
Ag3 I5 2.8519(16) . ?
Ag3 I2 2.9847(15) . ?
Ag3 Ag5 3.2135(18) . ?
Ag4 I5 2.8302(16) . ?
Ag4 I3 2.8360(18) . ?
Ag4 I6 2.8766(17) 1_554 ?
Ag4 I1 2.9376(17) . ?
Ag4 Ag4 3.259(3) 2_565 ?
Ag5 I6 2.8185(13) . ?
Ag5 I6 2.8185(13) 2_565 ?
Ag5 I3 2.844(2) . ?
Ag5 I2 2.932(2) . ?
Ag6 I4 2.8346(13) 2_565 ?
Ag6 I4 2.8346(13) . ?
Ag6 I7 2.859(2) 1_554 ?
Ag6 I1 2.941(2) . ?
N1 C3 1.32(2) . ?
N1 C1 1.37(2) . ?
N1 H1 0.8600 . ?
N2 C6 1.28(2) . ?
N2 C5 1.40(2) . ?
N3 C3 1.315(19) . ?
N3 C2 1.38(2) . ?
N3 C7 1.498(18) . ?
N4 C6 1.330(18) . ?
N4 C4 1.375(19) . ?
N4 C10 1.453(18) . ?
N5 C17 1.30(4) . ?
N5 C16 1.40(3) . ?
N5 C15 1.49(3) . ?
N6 C20 1.34(3) . ?
N6 C18 1.39(3) . ?
N6 C19 1.44(3) . ?
O1 C17 1.11(5) . ?
O2 C20 1.16(4) . ?
C1 C2 1.35(2) . ?
C1 H1A 0.9300 . ?
C2 H2 0.9300 . ?
C3 C11 1.50(2) . ?
C4 C5 1.34(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C13 1.50(2) . ?
C7 C8 1.51(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.536(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.50(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.45(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.499(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9601 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I8 Ag1 I7 115.97(5) . . ?
I8 Ag1 I4 112.58(5) . . ?
I7 Ag1 I4 108.00(6) . . ?
I8 Ag1 I2 113.43(5) . . ?
I7 Ag1 I2 109.07(5) . . ?
I4 Ag1 I2 95.88(5) . . ?
I8 Ag1 Ag3 56.21(4) . . ?
I7 Ag1 Ag3 143.50(6) . . ?
I4 Ag1 Ag3 107.34(5) . . ?
I2 Ag1 Ag3 58.20(4) . . ?
I8 Ag1 Ag1 142.69(3) . 2_565 ?
I7 Ag1 Ag1 53.95(3) . 2_565 ?
I4 Ag1 Ag1 104.33(3) . 2_565 ?
I2 Ag1 Ag1 55.66(3) . 2_565 ?
Ag3 Ag1 Ag1 108.04(3) . 2_565 ?
I5 Ag2 I4 116.91(5) . . ?
I5 Ag2 I8 109.72(5) . 1_554 ?
I4 Ag2 I8 112.23(6) . 1_554 ?
I5 Ag2 I1 110.88(5) . . ?
I4 Ag2 I1 110.04(5) . . ?
I8 Ag2 I1 94.91(4) 1_554 . ?
I5 Ag2 Ag4 55.37(4) . . ?
I4 Ag2 Ag4 142.43(6) . . ?
I8 Ag2 Ag4 104.15(5) 1_554 . ?
I1 Ag2 Ag4 56.27(4) . . ?
I5 Ag2 Ag6 143.44(6) . . ?
I4 Ag2 Ag6 55.00(4) . . ?
I8 Ag2 Ag6 105.56(5) 1_554 . ?
I1 Ag2 Ag6 55.93(4) . . ?
Ag4 Ag2 Ag6 106.86(5) . . ?
I8 Ag3 I6 114.72(5) . . ?
I8 Ag3 I5 111.49(5) . . ?
I6 Ag3 I5 110.92(5) . . ?
I8 Ag3 I2 111.17(5) . . ?
I6 Ag3 I2 110.75(5) . . ?
I5 Ag3 I2 96.34(4) . . ?
I8 Ag3 Ag1 55.34(4) . . ?
I6 Ag3 Ag1 142.04(6) . . ?
I5 Ag3 Ag1 106.27(5) . . ?
I2 Ag3 Ag1 56.77(4) . . ?
I8 Ag3 Ag5 140.31(6) . . ?
I6 Ag3 Ag5 55.02(4) . . ?
I5 Ag3 Ag5 107.49(5) . . ?
I2 Ag3 Ag5 56.32(5) . . ?
Ag1 Ag3 Ag5 106.59(5) . . ?
I5 Ag4 I3 113.32(5) . . ?
I5 Ag4 I6 110.98(5) . 1_554 ?
I3 Ag4 I6 111.41(5) . 1_554 ?
I5 Ag4 I1 113.01(5) . . ?
I3 Ag4 I1 110.04(5) . . ?
I6 Ag4 I1 96.99(5) 1_554 . ?
I5 Ag4 Ag2 55.53(4) . . ?
I3 Ag4 Ag2 140.27(6) . . ?
I6 Ag4 Ag2 107.83(5) 1_554 . ?
I1 Ag4 Ag2 58.26(4) . . ?
I5 Ag4 Ag4 143.26(3) . 2_565 ?
I3 Ag4 Ag4 54.93(3) . 2_565 ?
I6 Ag4 Ag4 105.41(3) 1_554 2_565 ?
I1 Ag4 Ag4 56.31(3) . 2_565 ?
Ag2 Ag4 Ag4 108.51(3) . 2_565 ?
I6 Ag5 I6 116.29(7) . 2_565 ?
I6 Ag5 I3 109.17(5) . . ?
I6 Ag5 I3 109.17(5) 2_565 . ?
I6 Ag5 I2 113.17(5) . . ?
I6 Ag5 I2 113.17(5) 2_565 . ?
I3 Ag5 I2 93.31(6) . . ?
I6 Ag5 Ag3 55.89(4) . . ?
I6 Ag5 Ag3 146.77(7) 2_565 . ?
I3 Ag5 Ag3 103.48(5) . . ?
I2 Ag5 Ag3 57.89(4) . . ?
I6 Ag5 Ag3 146.77(7) . 2_565 ?
I6 Ag5 Ag3 55.89(4) 2_565 2_565 ?
I3 Ag5 Ag3 103.48(5) . 2_565 ?
I2 Ag5 Ag3 57.90(4) . 2_565 ?
Ag3 Ag5 Ag3 110.66(7) . 2_565 ?
I4 Ag6 I4 113.00(7) 2_565 . ?
I4 Ag6 I7 112.26(5) 2_565 1_554 ?
I4 Ag6 I7 112.26(5) . 1_554 ?
I4 Ag6 I1 111.90(5) 2_565 . ?
I4 Ag6 I1 111.90(5) . . ?
I7 Ag6 I1 94.15(6) 1_554 . ?
I4 Ag6 Ag2 141.84(7) 2_565 . ?
I4 Ag6 Ag2 55.03(3) . . ?
I7 Ag6 Ag2 105.35(5) 1_554 . ?
I1 Ag6 Ag2 57.79(4) . . ?
I4 Ag6 Ag2 55.03(3) 2_565 2_565 ?
I4 Ag6 Ag2 141.84(7) . 2_565 ?
I7 Ag6 Ag2 105.35(5) 1_554 2_565 ?
I1 Ag6 Ag2 57.79(4) . 2_565 ?
Ag2 Ag6 Ag2 109.20(7) . 2_565 ?
Ag4 I1 Ag4 67.39(6) 2_565 . ?
Ag4 I1 Ag6 124.05(5) 2_565 . ?
Ag4 I1 Ag6 124.05(5) . . ?
Ag4 I1 Ag2 65.47(4) 2_565 2_565 ?
Ag4 I1 Ag2 124.30(5) . 2_565 ?
Ag6 I1 Ag2 66.29(3) . 2_565 ?
Ag4 I1 Ag2 124.30(5) 2_565 . ?
Ag4 I1 Ag2 65.47(4) . . ?
Ag6 I1 Ag2 66.29(3) . . ?
Ag2 I1 Ag2 123.79(6) 2_565 . ?
Ag5 I2 Ag1 121.79(5) . 2_565 ?
Ag5 I2 Ag1 121.79(5) . . ?
Ag1 I2 Ag1 68.68(6) 2_565 . ?
Ag5 I2 Ag3 65.79(3) . . ?
Ag1 I2 Ag3 125.23(5) 2_565 . ?
Ag1 I2 Ag3 65.02(4) . . ?
Ag5 I2 Ag3 65.79(3) . 2_565 ?
Ag1 I2 Ag3 65.02(4) 2_565 2_565 ?
Ag1 I2 Ag3 125.23(5) . 2_565 ?
Ag3 I2 Ag3 124.63(6) . 2_565 ?
Ag4 I3 Ag4 70.14(6) . 2_565 ?
Ag4 I3 Ag5 100.91(5) . . ?
Ag4 I3 Ag5 100.90(5) 2_565 . ?
Ag6 I4 Ag2 69.96(5) . . ?
Ag6 I4 Ag1 99.73(5) . . ?
Ag2 I4 Ag1 96.82(5) . . ?
Ag4 I5 Ag2 69.11(4) . . ?
Ag4 I5 Ag3 98.14(5) . . ?
Ag2 I5 Ag3 97.37(5) . . ?
Ag5 I6 Ag3 69.09(5) . . ?
Ag5 I6 Ag4 96.10(5) . 1_556 ?
Ag3 I6 Ag4 96.92(5) . 1_556 ?
Ag1 I7 Ag1 72.09(6) 2_565 . ?
Ag1 I7 Ag6 98.70(6) 2_565 1_556 ?
Ag1 I7 Ag6 98.70(6) . 1_556 ?
Ag1 I8 Ag3 68.45(4) . . ?
Ag1 I8 Ag2 98.54(5) . 1_556 ?
Ag3 I8 Ag2 99.80(5) . 1_556 ?
C3 N1 C1 108.4(13) . . ?
C3 N1 H1 125.8 . . ?
C1 N1 H1 125.8 . . ?
C6 N2 C5 105.8(13) . . ?
C3 N3 C2 108.4(13) . . ?
C3 N3 C7 126.6(13) . . ?
C2 N3 C7 125.0(12) . . ?
C6 N4 C4 106.1(12) . . ?
C6 N4 C10 129.8(13) . . ?
C4 N4 C10 124.0(12) . . ?
C17 N5 C16 125(3) . . ?
C17 N5 C15 120(3) . . ?
C16 N5 C15 115(2) . . ?
C20 N6 C18 127(3) . . ?
C20 N6 C19 117(2) . . ?
C18 N6 C19 116(2) . . ?
C2 C1 N1 107.2(14) . . ?
C2 C1 H1A 126.4 . . ?
N1 C1 H1A 126.4 . . ?
C1 C2 N3 106.9(13) . . ?
C1 C2 H2 126.6 . . ?
N3 C2 H2 126.6 . . ?
N3 C3 N1 109.1(13) . . ?
N3 C3 C11 126.9(16) . . ?
N1 C3 C11 124.0(15) . . ?
C5 C4 N4 106.9(14) . . ?
C5 C4 H4 126.6 . . ?
N4 C4 H4 126.6 . . ?
C4 C5 N2 108.2(15) . . ?
C4 C5 H5 125.9 . . ?
N2 C5 H5 125.9 . . ?
N2 C6 N4 112.9(14) . . ?
N2 C6 C13 123.1(14) . . ?
N4 C6 C13 124.1(15) . . ?
N3 C7 C8 112.9(12) . . ?
N3 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N3 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C9 115.1(12) . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C8 112.3(11) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
N4 C10 C9 115.6(12) . . ?
N4 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
N4 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C3 115.3(15) . . ?
C12 C11 H11A 108.5 . . ?
C3 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C3 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 C14 113.7(16) . . ?
C6 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C6 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 109.4 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 N5 128(5) . . ?
O1 C17 H17 115.9 . . ?
N5 C17 H17 115.9 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 N6 121(3) . . ?
O2 C20 H20 119.5 . . ?
N6 C20 H20 119.5 . . ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.125



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1818390'
_audit_update_record             
;
2018-10-05 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ag2 I4 2-,C13 H22 N4 2+'
_chemical_formula_sum            'C13 H22 Ag2 I4 N4'
_chemical_formula_weight         957.68

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2734(2)
_cell_length_b                   9.8577(2)
_cell_length_c                   16.4819(4)
_cell_angle_alpha                81.4680(10)
_cell_angle_beta                 87.2330(10)
_cell_angle_gamma                85.0890(10)
_cell_volume                     1163.61(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    25513
_cell_measurement_theta_min      2.813
_cell_measurement_theta_max      28.266

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.733
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    6.992
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_reflns_number            25513
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0239
_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       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.813
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5759
_reflns_number_gt                4882
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+1.9315P] 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_extinction_coef       .
_refine_ls_number_reflns         5759
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.69677(5) 0.29412(4) 0.26141(2) 0.05892(9) Uani 1 1 d . . . . .
Ag2 Ag 0.19744(5) 0.28934(4) 0.25373(2) 0.05867(9) Uani 1 1 d . . . . .
I1 I 0.93517(3) 0.45163(2) 0.14499(2) 0.04133(6) Uani 1 1 d . . . . .
I2 I 0.95537(4) 0.15894(3) 0.37533(2) 0.05224(7) Uani 1 1 d . . . . .
I3 I 0.40925(3) 0.48717(3) 0.31113(2) 0.04287(6) Uani 1 1 d . . . . .
I4 I 0.48480(3) 0.12527(3) 0.18015(2) 0.04735(7) Uani 1 1 d . . . . .
N1 N -0.0537(4) 0.2375(3) 0.99390(18) 0.0417(7) Uani 1 1 d . . . . .
H1 H -0.108200 0.284586 1.029311 0.050 Uiso 1 1 calc R U . . .
N2 N -0.0035(4) 0.1322(3) 0.88942(18) 0.0362(6) Uani 1 1 d . . . . .
N3 N 0.2883(5) 0.3869(4) 0.5181(2) 0.0524(8) Uani 1 1 d . . . . .
H3 H 0.336242 0.393675 0.469115 0.063 Uiso 1 1 calc R U . . .
N4 N 0.2119(4) 0.3056(3) 0.64097(18) 0.0379(6) Uani 1 1 d . . . . .
C1 C 0.1558(5) 0.1146(4) 0.9330(2) 0.0459(9) Uani 1 1 d . . . . .
H1A H 0.265069 0.065315 0.919687 0.055 Uiso 1 1 calc R U . . .
C2 C 0.1248(5) 0.1814(4) 0.9979(2) 0.0478(9) Uani 1 1 d . . . . .
H2 H 0.208128 0.188292 1.037860 0.057 Uiso 1 1 calc R U . . .
C3 C -0.1311(5) 0.2090(3) 0.9274(2) 0.0374(7) Uani 1 1 d . . . . .
C4 C 0.3040(5) 0.2747(4) 0.5737(2) 0.0465(9) Uani 1 1 d . . . . .
C5 C 0.1853(5) 0.4898(4) 0.5501(2) 0.0495(9) Uani 1 1 d . . . . .
H5 H 0.155212 0.578209 0.523326 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1359(5) 0.4397(4) 0.6267(2) 0.0418(8) Uani 1 1 d . . . . .
H6 H 0.063939 0.486233 0.663604 0.050 Uiso 1 1 calc R U . . .
C7 C -0.0288(5) 0.0753(4) 0.8135(2) 0.0429(8) Uani 1 1 d . . . . .
H7A H -0.151723 0.043623 0.815262 0.052 Uiso 1 1 calc R U . . .
H7B H 0.059149 -0.003900 0.811156 0.052 Uiso 1 1 calc R U . . .
C8 C -0.0041(5) 0.1770(4) 0.7358(2) 0.0414(8) Uani 1 1 d . . . . .
H8A H -0.042387 0.137408 0.689485 0.050 Uiso 1 1 calc R U . . .
H8B H -0.084010 0.259768 0.740146 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1929(5) 0.2154(4) 0.7197(2) 0.0464(9) Uani 1 1 d . . . . .
H9A H 0.228723 0.261994 0.763626 0.056 Uiso 1 1 calc R U . . .
H9B H 0.274719 0.132542 0.718947 0.056 Uiso 1 1 calc R U . . .
C10 C -0.3218(5) 0.2523(5) 0.9018(3) 0.0578(11) Uani 1 1 d . . . . .
H10A H -0.393786 0.172605 0.911379 0.069 Uiso 1 1 calc R U . . .
H10B H -0.318757 0.284413 0.843242 0.069 Uiso 1 1 calc R U . . .
C11 C -0.4177(6) 0.3632(5) 0.9451(3) 0.0657(12) Uani 1 1 d . . . . .
H11A H -0.540076 0.385428 0.925178 0.099 Uiso 1 1 calc R U . . .
H11B H -0.424787 0.331683 1.003059 0.099 Uiso 1 1 calc R U . . .
H11C H -0.349647 0.443657 0.934820 0.099 Uiso 1 1 calc R U . . .
C12 C 0.4116(7) 0.1441(5) 0.5611(3) 0.0714(14) Uani 1 1 d . . . . .
H12A H 0.416382 0.135829 0.503081 0.086 Uiso 1 1 calc R U . . .
H12B H 0.348812 0.067433 0.590163 0.086 Uiso 1 1 calc R U . . .
C13 C 0.6043(7) 0.1359(6) 0.5903(4) 0.0931(19) Uani 1 1 d . . . . .
H13A H 0.667951 0.049937 0.580833 0.140 Uiso 1 1 calc R U . . .
H13B H 0.668172 0.210443 0.560866 0.140 Uiso 1 1 calc R U . . .
H13C H 0.600603 0.142048 0.647948 0.140 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 I2 2.8300(4) . ?
Ag1 I4 2.8708(4) . ?
Ag1 I3 2.8779(4) . ?
Ag1 I1 2.8905(4) . ?
Ag2 I2 2.8376(5) 1_455 ?
Ag2 I4 2.8659(4) . ?
Ag2 I3 2.8764(4) . ?
Ag2 I1 2.8927(4) 1_455 ?
N1 C3 1.332(4) . ?
N1 C2 1.367(5) . ?
N1 H1 0.8600 . ?
N2 C3 1.339(4) . ?
N2 C1 1.377(5) . ?
N2 C7 1.471(4) . ?
N3 C4 1.327(5) . ?
N3 C5 1.363(5) . ?
N3 H3 0.8600 . ?
N4 C4 1.329(5) . ?
N4 C6 1.380(5) . ?
N4 C9 1.468(5) . ?
C1 C2 1.337(5) . ?
C1 H1A 0.9300 . ?
C2 H2 0.9300 . ?
C3 C10 1.479(5) . ?
C4 C12 1.485(6) . ?
C5 C6 1.330(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.517(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.514(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.498(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.496(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Ag1 I4 117.481(14) . . ?
I2 Ag1 I3 120.494(15) . . ?
I4 Ag1 I3 100.463(12) . . ?
I2 Ag1 I1 101.018(13) . . ?
I4 Ag1 I1 110.779(14) . . ?
I3 Ag1 I1 106.267(13) . . ?
I2 Ag2 I4 119.158(14) 1_455 . ?
I2 Ag2 I3 113.990(14) 1_455 . ?
I4 Ag2 I3 100.615(12) . . ?
I2 Ag2 I1 100.784(13) 1_455 1_455 ?
I4 Ag2 I1 117.106(14) . 1_455 ?
I3 Ag2 I1 104.878(13) . 1_455 ?
Ag1 I1 Ag2 77.867(12) . 1_655 ?
Ag1 I2 Ag2 79.768(12) . 1_655 ?
Ag2 I3 Ag1 78.600(11) . . ?
Ag2 I4 Ag1 78.888(12) . . ?
C3 N1 C2 110.4(3) . . ?
C3 N1 H1 124.8 . . ?
C2 N1 H1 124.8 . . ?
C3 N2 C1 109.0(3) . . ?
C3 N2 C7 125.7(3) . . ?
C1 N2 C7 125.3(3) . . ?
C4 N3 C5 110.2(3) . . ?
C4 N3 H3 124.9 . . ?
C5 N3 H3 124.9 . . ?
C4 N4 C6 109.3(3) . . ?
C4 N4 C9 126.9(3) . . ?
C6 N4 C9 123.7(3) . . ?
C2 C1 N2 107.6(3) . . ?
C2 C1 H1A 126.2 . . ?
N2 C1 H1A 126.2 . . ?
C1 C2 N1 106.4(3) . . ?
C1 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
N1 C3 N2 106.6(3) . . ?
N1 C3 C10 126.5(3) . . ?
N2 C3 C10 127.0(3) . . ?
N3 C4 N4 106.6(3) . . ?
N3 C4 C12 125.0(4) . . ?
N4 C4 C12 128.4(4) . . ?
C6 C5 N3 107.0(4) . . ?
C6 C5 H5 126.5 . . ?
N3 C5 H5 126.5 . . ?
C5 C6 N4 106.9(3) . . ?
C5 C6 H6 126.6 . . ?
N4 C6 H6 126.6 . . ?
N2 C7 C8 113.9(3) . . ?
N2 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 113.2(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
N4 C9 C8 111.0(3) . . ?
N4 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N4 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C3 C10 C11 114.5(4) . . ?
C3 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C3 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C13 112.7(4) . . ?
C4 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C4 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.114



