# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_ag_tria
_database_code_depnum_ccdc_archive 'CCDC 984119'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_ag_tria             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.920 Why?
RESPONSE: The data collection up to 50 in 2theta has been skipped by the operator of the diffractometer since there have been only a very small number of significant reflections in the range between 45-50 \%; probably due to the room temperature measurement. Low temperature data collection was temporarily not available for this measurement.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H17 Ag2 N7 O6'
_chemical_formula_sum            'C18 H17 Ag2 N7 O6'
_chemical_formula_weight         643.12

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'
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'
Ag Ag -0.8971 1.1015 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.932(3)
_cell_length_b                   10.070(2)
_cell_length_c                   15.112(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.25(3)
_cell_angle_gamma                90
_cell_volume                     2087.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2276
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      23.958

_exptl_crystal_description       Cube
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.929
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_T_max  0.6996
_exptl_absorpt_process_details   'SORTAV (Blessing 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5413
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.934
_diffrn_reflns_theta_max         23.958
_diffrn_reflns_theta_full        23.958
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             3369
_reflns_number_gt                2248
_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       'maXus(Mackay et al., 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND 3 (Brandenburg, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1083P)²] 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         3369
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_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 0.35220(5) 0.22863(7) 0.89515(5) 0.0574(3) Uani 1 1 d . . . . .
Ag2 Ag 0.11118(6) -0.18827(8) 0.36799(5) 0.0699(3) Uani 1 1 d . . . . .
O1 O 0.4862(5) 0.2749(8) 1.0413(5) 0.0784(16) Uani 1 1 d . . . . .
O2A O 0.5584(16) 0.431(2) 1.1292(12) 0.0784(16) Uani 0.491(19) 1 d . . P A 1
O3A O 0.6214(13) 0.358(2) 1.0269(14) 0.0784(16) Uani 0.491(19) 1 d . . P A 1
O2B O 0.6059(15) 0.393(2) 1.1460(12) 0.0784(16) Uani 0.509(19) 1 d . . P A 2
O3B O 0.5844(13) 0.3710(19) 0.9962(13) 0.0784(16) Uani 0.509(19) 1 d . . P A 2
O4 O 0.0568(6) -0.1886(8) 0.2001(5) 0.084(2) Uani 1 1 d . . . . .
O5 O 0.0057(6) -0.3625(8) 0.2421(5) 0.099(3) Uani 1 1 d . . . . .
O6 O -0.0317(5) -0.3292(7) 0.0924(5) 0.0742(19) Uani 1 1 d . . . . .
N1 N 0.2365(5) -0.0938(7) 0.4878(4) 0.0419(16) Uani 1 1 d . . . . .
N2 N 0.2414(5) -0.1126(6) 0.5812(4) 0.0416(16) Uani 1 1 d . . . . .
N3 N 0.3305(4) 0.0608(6) 0.5819(4) 0.0378(15) Uani 1 1 d . . . . .
N4 N 0.3679(4) 0.1203(6) 0.7707(4) 0.0401(15) Uani 1 1 d . . . . .
N5 N 0.3080(5) 0.0615(7) 0.4128(5) 0.0507(18) Uani 1 1 d . . . . .
N6 N 0.5591(6) 0.3532(8) 1.0641(5) 0.062(2) Uani 1 1 d . . . . .
N7 N 0.0082(5) -0.2944(9) 0.1762(6) 0.057(2) Uani 1 1 d . . . . .
C1 C 0.2907(5) 0.0089(8) 0.4883(5) 0.0407(19) Uani 1 1 d . . . . .
C2 C 0.2955(5) -0.0177(7) 0.6339(5) 0.0356(17) Uani 1 1 d . . . . .
C3 C 0.3146(5) 0.0166(8) 0.7324(5) 0.0377(18) Uani 1 1 d . . . . .
C4 C 0.4138(5) 0.1927(8) 0.7200(6) 0.0411(19) Uani 1 1 d . . . . .
C5 C 0.3993(5) 0.1628(7) 0.6259(6) 0.0414(19) Uani 1 1 d . . . . .
C6 C 0.4510(6) 0.2274(9) 0.5792(7) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.4445 0.2024 0.5177 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5121(7) 0.3295(10) 0.6277(7) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.5464 0.3756 0.5978 0.074 Uiso 1 1 calc R U . . .
C8 C 0.5231(6) 0.3645(9) 0.7194(7) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.5630 0.4356 0.7502 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4754(6) 0.2945(9) 0.7653(7) 0.056(2) Uani 1 1 d . . . . .
H9 H 0.4849 0.3167 0.8282 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2705(7) 0.1950(9) 0.3821(7) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.3130 0.2407 0.3585 0.097 Uiso 1 1 calc R U . . .
H10B H 0.2674 0.2427 0.4358 0.097 Uiso 1 1 calc R U . . .
H10C H 0.2064 0.1892 0.3319 0.097 Uiso 1 1 calc R U . . .
C11 C 0.3041(8) -0.0322(10) 0.3389(7) 0.073(3) Uani 1 1 d . . . . .
H11A H 0.3337 -0.1143 0.3684 0.109 Uiso 1 1 calc R U . . .
H11B H 0.3386 0.0033 0.3025 0.109 Uiso 1 1 calc R U . . .
H11C H 0.2373 -0.0478 0.2969 0.109 Uiso 1 1 calc R U . . .
C12 C 0.2724(6) -0.0681(9) 0.7858(6) 0.051(2) Uani 1 1 d . . . . .
H12A H 0.3048 -0.1536 0.7958 0.061 Uiso 1 1 calc R U . . .
H12B H 0.2044 -0.0829 0.7446 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2769(6) -0.0196(8) 0.8831(5) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.3586(7) -0.0397(9) 0.9665(7) 0.059(2) Uani 1 1 d . . . . .
H14 H 0.4146 -0.0761 0.9633 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3574(9) -0.0057(10) 1.0553(7) 0.073(3) Uani 1 1 d . . . . .
H15 H 0.4122 -0.0208 1.1114 0.087 Uiso 1 1 calc R U . . .
C16 C 0.2775(10) 0.0490(10) 1.0602(7) 0.079(3) Uani 1 1 d . . . . .
H16 H 0.2773 0.0710 1.1199 0.095 Uiso 1 1 calc R U . . .
C17 C 0.1958(8) 0.0729(10) 0.9778(7) 0.066(3) Uani 1 1 d . . . . .
H17 H 0.1410 0.1127 0.9812 0.079 Uiso 1 1 calc R U . . .
C18 C 0.1965(6) 0.0370(8) 0.8908(7) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.1410 0.0514 0.8352 0.066 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 N2 2.243(6) 2_556 ?
Ag1 N4 2.264(6) . ?
Ag1 O1 2.369(7) . ?
Ag2 N1 2.239(6) . ?
Ag2 O4 2.338(8) . ?
Ag2 O1 2.389(7) 2_546 ?
O1 N6 1.276(10) . ?
O1 Ag2 2.389(7) 2_556 ?
O2A N6 1.262(18) . ?
O3A N6 1.26(2) . ?
O2B N6 1.224(16) . ?
O3B N6 1.238(19) . ?
O4 N7 1.258(9) . ?
O5 N7 1.223(10) . ?
O6 N7 1.218(9) . ?
N1 C1 1.311(10) . ?
N1 N2 1.396(8) . ?
N2 C2 1.301(9) . ?
N2 Ag1 2.243(6) 2_546 ?
N3 C2 1.355(9) . ?
N3 C1 1.401(9) . ?
N3 C5 1.420(9) . ?
N4 C3 1.302(9) . ?
N4 C4 1.416(10) . ?
N5 C1 1.373(10) . ?
N5 C11 1.445(11) . ?
N5 C10 1.459(11) . ?
C2 C3 1.444(10) . ?
C3 C12 1.475(11) . ?
C4 C9 1.367(11) . ?
C4 C5 1.385(11) . ?
C5 C6 1.396(12) . ?
C6 C7 1.378(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(13) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.527(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.374(11) . ?
C13 C14 1.380(12) . ?
C14 C15 1.392(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.343(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(12) . ?
C17 H17 0.9300 . ?
C18 H18 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
N2 Ag1 N4 138.7(2) 2_556 . ?
N2 Ag1 O1 93.5(2) 2_556 . ?
N4 Ag1 O1 122.9(2) . . ?
N1 Ag2 O4 134.4(2) . . ?
N1 Ag2 O1 96.1(2) . 2_546 ?
O4 Ag2 O1 126.4(3) . 2_546 ?
N6 O1 Ag1 133.7(6) . . ?
N6 O1 Ag2 113.4(5) . 2_556 ?
Ag1 O1 Ag2 94.8(2) . 2_556 ?
N7 O4 Ag2 103.1(6) . . ?
C1 N1 N2 108.4(6) . . ?
C1 N1 Ag2 131.0(5) . . ?
N2 N1 Ag2 117.0(5) . . ?
C2 N2 N1 106.9(6) . . ?
C2 N2 Ag1 134.6(5) . 2_546 ?
N1 N2 Ag1 118.0(5) . 2_546 ?
C2 N3 C1 105.1(6) . . ?
C2 N3 C5 121.6(6) . . ?
C1 N3 C5 133.1(6) . . ?
C3 N4 C4 120.9(6) . . ?
C3 N4 Ag1 120.7(5) . . ?
C4 N4 Ag1 115.6(5) . . ?
C1 N5 C11 115.3(7) . . ?
C1 N5 C10 116.4(7) . . ?
C11 N5 C10 117.6(8) . . ?
O2B N6 O3B 123.4(12) . . ?
O2A N6 O3A 124.0(12) . . ?
O2B N6 O1 124.2(11) . . ?
O3B N6 O1 111.8(10) . . ?
O2A N6 O1 109.1(11) . . ?
O3A N6 O1 126.9(11) . . ?
O6 N7 O5 121.7(9) . . ?
O6 N7 O4 122.2(8) . . ?
O5 N7 O4 116.1(8) . . ?
N1 C1 N5 128.2(7) . . ?
N1 C1 N3 108.4(6) . . ?
N5 C1 N3 123.4(7) . . ?
N2 C2 N3 111.2(6) . . ?
N2 C2 C3 129.0(7) . . ?
N3 C2 C3 119.6(7) . . ?
N4 C3 C2 119.2(7) . . ?
N4 C3 C12 122.6(7) . . ?
C2 C3 C12 118.2(7) . . ?
C9 C4 C5 118.6(8) . . ?
C9 C4 N4 119.3(8) . . ?
C5 C4 N4 122.1(7) . . ?
C4 C5 C6 121.7(7) . . ?
C4 C5 N3 115.4(7) . . ?
C6 C5 N3 122.9(7) . . ?
C7 C6 C5 117.4(8) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C8 C7 C6 121.2(8) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C4 C9 C8 120.9(9) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 C13 118.4(7) . . ?
C3 C12 H12A 107.7 . . ?
C13 C12 H12A 107.7 . . ?
C3 C12 H12B 107.7 . . ?
C13 C12 H12B 107.7 . . ?
H12A C12 H12B 107.1 . . ?
C18 C13 C14 118.1(8) . . ?
C18 C13 C12 120.4(7) . . ?
C14 C13 C12 121.3(8) . . ?
C13 C14 C15 120.0(9) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.3(10) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.7(9) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.8(10) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C13 122.0(9) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C2 2.2(8) . . . . ?
Ag2 N1 N2 C2 -158.7(5) . . . . ?
C1 N1 N2 Ag1 175.4(5) . . . 2_546 ?
Ag2 N1 N2 Ag1 14.5(7) . . . 2_546 ?
Ag1 O1 N6 O2B 157.9(15) . . . . ?
Ag2 O1 N6 O2B 35.2(17) 2_556 . . . ?
Ag1 O1 N6 O3B -30.4(15) . . . . ?
Ag2 O1 N6 O3B -153.0(12) 2_556 . . . ?
Ag1 O1 N6 O2A 121.7(13) . . . . ?
Ag2 O1 N6 O2A -0.9(14) 2_556 . . . ?
Ag1 O1 N6 O3A -56.0(18) . . . . ?
Ag2 O1 N6 O3A -178.6(14) 2_556 . . . ?
Ag2 O4 N7 O6 -179.6(7) . . . . ?
Ag2 O4 N7 O5 -1.7(9) . . . . ?
N2 N1 C1 N5 179.0(7) . . . . ?
Ag2 N1 C1 N5 -23.7(12) . . . . ?
N2 N1 C1 N3 -1.2(8) . . . . ?
Ag2 N1 C1 N3 156.1(5) . . . . ?
C11 N5 C1 N1 -29.3(12) . . . . ?
C10 N5 C1 N1 114.4(9) . . . . ?
C11 N5 C1 N3 151.0(8) . . . . ?
C10 N5 C1 N3 -65.3(10) . . . . ?
C2 N3 C1 N1 -0.3(8) . . . . ?
C5 N3 C1 N1 174.1(7) . . . . ?
C2 N3 C1 N5 179.5(7) . . . . ?
C5 N3 C1 N5 -6.1(12) . . . . ?
N1 N2 C2 N3 -2.4(8) . . . . ?
Ag1 N2 C2 N3 -174.0(5) 2_546 . . . ?
N1 N2 C2 C3 172.4(7) . . . . ?
Ag1 N2 C2 C3 0.9(12) 2_546 . . . ?
C1 N3 C2 N2 1.7(8) . . . . ?
C5 N3 C2 N2 -173.5(6) . . . . ?
C1 N3 C2 C3 -173.7(6) . . . . ?
C5 N3 C2 C3 11.1(10) . . . . ?
C4 N4 C3 C2 -5.4(10) . . . . ?
Ag1 N4 C3 C2 154.9(5) . . . . ?
C4 N4 C3 C12 174.7(7) . . . . ?
Ag1 N4 C3 C12 -24.9(10) . . . . ?
N2 C2 C3 N4 -176.7(7) . . . . ?
N3 C2 C3 N4 -2.2(10) . . . . ?
N2 C2 C3 C12 3.2(12) . . . . ?
N3 C2 C3 C12 177.7(7) . . . . ?
C3 N4 C4 C9 -174.9(8) . . . . ?
Ag1 N4 C4 C9 23.8(9) . . . . ?
C3 N4 C4 C5 4.5(11) . . . . ?
Ag1 N4 C4 C5 -156.8(6) . . . . ?
C9 C4 C5 C6 4.7(12) . . . . ?
N4 C4 C5 C6 -174.6(7) . . . . ?
C9 C4 C5 N3 -176.7(7) . . . . ?
N4 C4 C5 N3 4.0(11) . . . . ?
C2 N3 C5 C4 -11.7(10) . . . . ?
C1 N3 C5 C4 174.7(7) . . . . ?
C2 N3 C5 C6 166.9(7) . . . . ?
C1 N3 C5 C6 -6.7(12) . . . . ?
C4 C5 C6 C7 -4.8(12) . . . . ?
N3 C5 C6 C7 176.7(7) . . . . ?
C5 C6 C7 C8 1.3(14) . . . . ?
C6 C7 C8 C9 2.1(15) . . . . ?
C5 C4 C9 C8 -1.1(13) . . . . ?
N4 C4 C9 C8 178.3(8) . . . . ?
C7 C8 C9 C4 -2.3(14) . . . . ?
N4 C3 C12 C13 10.5(12) . . . . ?
C2 C3 C12 C13 -169.4(7) . . . . ?
C3 C12 C13 C18 100.7(10) . . . . ?
C3 C12 C13 C14 -84.0(11) . . . . ?
C18 C13 C14 C15 1.4(13) . . . . ?
C12 C13 C14 C15 -174.0(8) . . . . ?
C13 C14 C15 C16 -1.2(15) . . . . ?
C14 C15 C16 C17 -0.3(16) . . . . ?
C15 C16 C17 C18 1.6(15) . . . . ?
C16 C17 C18 C13 -1.3(14) . . . . ?
C14 C13 C18 C17 -0.2(13) . . . . ?
C12 C13 C18 C17 175.2(8) . . . . ?

_refine_diff_density_max         1.267
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.164

####################################################################### 
# 
# 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_ligand
_database_code_depnum_ccdc_archive 'CCDC 984120'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
# start Validation Reply Form

_vrf_THETM01_ALERT_3_A           
;

PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 Why?

RESPONSE: The data collection up to 50 in 2theta has been skipped by the 
operator of the diffractometer since there have been only a very small 
number of significant reflections in the range between 45-50 \%; 
probably due to the room temperature measurement. Low temperature data 
collection was temporarily not available for this measurement.
;


# start Validation Reply Form
_vrf_PUBL024_GLOBAL              
;
PROBLEM: The number of authors is greater than 5.
RESPONSE: Soliman, El-Faham, Abu Youssef: preparation, spectroscopy, manuscript
preparation;  Albering: crystallographer; Gatterer, Kettle, Soliman: Hirshfeldt
calculation, dft calculations, spectroscopy; Sharaf: XRD measurement?; Gohar:
 microbiological investigation
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H17 N5'
_chemical_formula_sum            'C18 H17 N5'
_chemical_formula_weight         303.36

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'
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                   11.496(2)
_cell_length_b                   12.436(3)
_cell_length_c                   13.615(3)
_cell_angle_alpha                94.96(3)
_cell_angle_beta                 110.83(3)
_cell_angle_gamma                116.22(3)
_cell_volume                     1561.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3629
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      22.465

_exptl_crystal_description       'Prismatic '
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9365
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_process_details   'SORTAV (Blessing 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6891
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_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         3.090
_diffrn_reflns_theta_max         22.453
_diffrn_reflns_theta_full        22.453
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4030
_reflns_number_gt                2312
_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       'maXus(Mackay et al., 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND 3 (Brandenburg, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0345P)²+0.3011P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0078(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4030
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2346(4) 1.0597(3) 0.2895(3) 0.0493(9) Uani 1 1 d . . . . .
C2 C 0.2046(3) 0.9521(3) 0.4055(3) 0.0478(9) Uani 1 1 d . . . . .
C3 C 0.2281(4) 0.8766(3) 0.4748(3) 0.0524(9) Uani 1 1 d . . . . .
C4 C 0.3807(3) 0.8617(3) 0.4068(3) 0.0506(9) Uani 1 1 d . . . . .
C5 C 0.3619(3) 0.9324(3) 0.3347(3) 0.0441(9) Uani 1 1 d . . . . .
C6 C 0.4227(3) 0.9483(3) 0.2617(3) 0.0538(10) Uani 1 1 d . . . . .
H6 H 0.4052 0.9919 0.2114 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5088(4) 0.8990(4) 0.2645(3) 0.0687(12) Uani 1 1 d . . . . .
H7 H 0.5514 0.9103 0.2167 0.082 Uiso 1 1 calc R U . . .
C8 C 0.5329(4) 0.8329(4) 0.3374(4) 0.0745(13) Uani 1 1 d . . . . .
H8 H 0.5934 0.8014 0.3396 0.089 Uiso 1 1 calc R U . . .
C9 C 0.4690(4) 0.8128(3) 0.4070(3) 0.0670(11) Uani 1 1 d . . . . .
H9 H 0.4846 0.7662 0.4547 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4326(4) 1.2188(4) 0.2713(3) 0.0726(11) Uani 1 1 d . . . . .
H10A H 0.4334 1.2884 0.3086 0.109 Uiso 1 1 calc R U . . .
H10B H 0.4676 1.2414 0.2175 0.109 Uiso 1 1 calc R U . . .
H10C H 0.4938 1.1968 0.3235 0.109 Uiso 1 1 calc R U . . .
C11 C 0.1857(4) 1.1389(4) 0.1356(3) 0.0830(13) Uani 1 1 d . . . . .
H11A H 0.0904 1.0663 0.1019 0.124 Uiso 1 1 calc R U . . .
H11B H 0.2180 1.1606 0.0804 0.124 Uiso 1 1 calc R U . . .
H11C H 0.1837 1.2076 0.1714 0.124 Uiso 1 1 calc R U . . .
C12 C 0.1439(4) 0.8394(3) 0.5416(3) 0.0694(11) Uani 1 1 d . . . . .
H12A H 0.1392 0.9100 0.5722 0.083 Uiso 1 1 calc R U . . .
H12B H 0.1916 0.8146 0.6018 0.083 Uiso 1 1 calc R U . . .
C13 C -0.0075(4) 0.7310(3) 0.4679(3) 0.0517(9) Uani 1 1 d . . . . .
C14 C -0.1250(5) 0.7476(4) 0.4300(3) 0.0667(11) Uani 1 1 d . . . . .
H14 H -0.1133 0.8257 0.4535 0.080 Uiso 1 1 calc R U . . .
C15 C -0.2604(4) 0.6488(4) 0.3571(4) 0.0721(12) Uani 1 1 d . . . . .
H15 H -0.3385 0.6615 0.3324 0.086 Uiso 1 1 calc R U . . .
C16 C -0.2809(4) 0.5334(4) 0.3211(3) 0.0649(11) Uani 1 1 d . . . . .
H16 H -0.3717 0.4680 0.2708 0.078 Uiso 1 1 calc R U . . .
C17 C -0.1659(4) 0.5153(4) 0.3601(3) 0.0635(11) Uani 1 1 d . . . . .
H17 H -0.1790 0.4363 0.3376 0.076 Uiso 1 1 calc R U . . .
C18 C -0.0306(4) 0.6129(4) 0.4323(3) 0.0557(10) Uani 1 1 d . . . . .
H18 H 0.0466 0.5990 0.4575 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2556(4) 0.5016(3) 0.2359(3) 0.0484(9) Uani 1 1 d . . . . .
C20 C 0.2976(3) 0.5707(3) 0.1041(3) 0.0449(9) Uani 1 1 d . . . . .
C21 C 0.2876(3) 0.6317(3) 0.0196(3) 0.0469(9) Uani 1 1 d . . . . .
C22 C 0.1301(3) 0.6767(3) 0.0578(3) 0.0414(8) Uani 1 1 d . . . . .
C23 C 0.1339(3) 0.6203(3) 0.1422(3) 0.0403(8) Uani 1 1 d . . . . .
C24 C 0.0604(3) 0.6253(3) 0.2027(3) 0.0481(9) Uani 1 1 d . . . . .
H24 H 0.0653 0.5896 0.2603 0.058 Uiso 1 1 calc R U . . .
C25 C -0.0194(4) 0.6831(3) 0.1771(3) 0.0535(10) Uani 1 1 d . . . . .
H25 H -0.0705 0.6847 0.2164 0.064 Uiso 1 1 calc R U . . .
C26 C -0.0248(4) 0.7388(3) 0.0939(3) 0.0569(10) Uani 1 1 d . . . . .
H26 H -0.0786 0.7784 0.0776 0.068 Uiso 1 1 calc R U . . .
C27 C 0.0493(3) 0.7359(3) 0.0352(3) 0.0541(10) Uani 1 1 d . . . . .
H27 H 0.0456 0.7741 -0.0208 0.065 Uiso 1 1 calc R U . . .
C28 C 0.3025(4) 0.4649(4) 0.4112(3) 0.0833(13) Uani 1 1 d . . . . .
H28A H 0.2999 0.3874 0.3924 0.125 Uiso 1 1 calc R U . . .
H28B H 0.2726 0.4659 0.4686 0.125 Uiso 1 1 calc R U . . .
H28C H 0.3990 0.5336 0.4361 0.125 Uiso 1 1 calc R U . . .
C29 C 0.0558(4) 0.3712(3) 0.2725(3) 0.0697(11) Uani 1 1 d . . . . .
H29A H -0.0048 0.3763 0.2053 0.105 Uiso 1 1 calc R U . . .
H29B H 0.0203 0.3746 0.3260 0.105 Uiso 1 1 calc R U . . .
H29C H 0.0551 0.2938 0.2590 0.105 Uiso 1 1 calc R U . . .
C30 C 0.3790(4) 0.6431(3) -0.0405(3) 0.0619(11) Uani 1 1 d . . . . .
H30A H 0.3303 0.6450 -0.1144 0.074 Uiso 1 1 calc R U . . .
H30B H 0.3908 0.5706 -0.0460 0.074 Uiso 1 1 calc R U . . .
C31 C 0.5262(4) 0.7613(4) 0.0192(3) 0.0509(9) Uani 1 1 d . . . . .
C32 C 0.5498(5) 0.8718(4) -0.0059(3) 0.0703(12) Uani 1 1 d . . . . .
H32 H 0.4765 0.8733 -0.0630 0.084 Uiso 1 1 calc R U . . .
C33 C 0.6828(6) 0.9812(4) 0.0537(4) 0.0849(14) Uani 1 1 d . . . . .
H33 H 0.6983 1.0554 0.0361 0.102 Uiso 1 1 calc R U . . .
C34 C 0.7913(5) 0.9798(4) 0.1387(4) 0.0816(13) Uani 1 1 d . . . . .
H34 H 0.8800 1.0530 0.1790 0.098 Uiso 1 1 calc R U . . .
C35 C 0.7680(4) 0.8703(4) 0.1635(3) 0.0688(11) Uani 1 1 d . . . . .
H35 H 0.8411 0.8693 0.2211 0.083 Uiso 1 1 calc R U . . .
C36 C 0.6373(4) 0.7614(4) 0.1041(3) 0.0600(10) Uani 1 1 d . . . . .
H36 H 0.6235 0.6872 0.1211 0.072 Uiso 1 1 calc R U . . .
N1 N 0.1442(3) 1.0734(3) 0.3199(3) 0.0617(9) Uani 1 1 d . . . . .
N2 N 0.1234(3) 1.0036(3) 0.3936(3) 0.0622(9) Uani 1 1 d . . . . .
N3 N 0.2757(3) 0.9825(2) 0.3405(2) 0.0442(7) Uani 1 1 d . . . . .
N4 N 0.3136(3) 0.8347(3) 0.4768(2) 0.0559(8) Uani 1 1 d . . . . .
N5 N 0.2848(3) 1.1114(3) 0.2167(2) 0.0563(8) Uani 1 1 d . . . . .
N6 N 0.3510(3) 0.4771(3) 0.2248(3) 0.0619(9) Uani 1 1 d . . . . .
N7 N 0.3780(3) 0.5206(3) 0.1406(3) 0.0615(8) Uani 1 1 d . . . . .
N8 N 0.2180(3) 0.5629(2) 0.1614(2) 0.0427(7) Uani 1 1 d . . . . .
N9 N 0.2069(3) 0.6814(3) -0.0039(2) 0.0496(8) Uani 1 1 d . . . . .
N10 N 0.2040(3) 0.4766(3) 0.3139(2) 0.0566(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.315(4) . ?
C1 N3 1.382(4) . ?
C1 N5 1.385(4) . ?
C2 N2 1.321(4) . ?
C2 N3 1.376(4) . ?
C2 C3 1.430(5) . ?
C3 N4 1.294(4) . ?
C3 C12 1.511(4) . ?
C4 C9 1.395(5) . ?
C4 C5 1.397(4) . ?
C4 N4 1.402(4) . ?
C5 C6 1.387(4) . ?
C5 N3 1.403(4) . ?
C6 C7 1.367(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N5 1.466(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N5 1.466(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.518(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.379(5) . ?
C13 C18 1.381(4) . ?
C14 C15 1.384(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N6 1.313(4) . ?
C19 N8 1.382(4) . ?
C19 N10 1.384(4) . ?
C20 N7 1.313(4) . ?
C20 N8 1.378(4) . ?
C20 C21 1.431(4) . ?
C21 N9 1.294(4) . ?
C21 C30 1.514(4) . ?
C22 C27 1.393(4) . ?
C22 C23 1.395(4) . ?
C22 N9 1.406(4) . ?
C23 C24 1.389(4) . ?
C23 N8 1.405(4) . ?
C24 C25 1.371(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N10 1.474(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N10 1.467(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.518(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.377(5) . ?
C31 C36 1.384(5) . ?
C32 C33 1.391(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.364(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N1 N2 1.398(4) . ?
N6 N7 1.383(4) . ?

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
N1 C1 N3 110.4(3) . . ?
N1 C1 N5 127.5(3) . . ?
N3 C1 N5 122.1(3) . . ?
N2 C2 N3 110.8(3) . . ?
N2 C2 C3 129.7(3) . . ?
N3 C2 C3 119.4(3) . . ?
N4 C3 C2 121.4(3) . . ?
N4 C3 C12 119.9(3) . . ?
C2 C3 C12 118.6(3) . . ?
C9 C4 C5 117.7(4) . . ?
C9 C4 N4 118.3(4) . . ?
C5 C4 N4 124.0(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 N3 123.4(3) . . ?
C4 C5 N3 115.2(3) . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C4 120.5(4) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 C13 109.0(3) . . ?
C3 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C3 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 C18 117.7(4) . . ?
C14 C13 C12 121.8(4) . . ?
C18 C13 C12 120.4(3) . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
N6 C19 N8 110.2(3) . . ?
N6 C19 N10 126.0(3) . . ?
N8 C19 N10 123.8(3) . . ?
N7 C20 N8 111.3(3) . . ?
N7 C20 C21 129.3(3) . . ?
N8 C20 C21 119.4(3) . . ?
N9 C21 C20 121.8(3) . . ?
N9 C21 C30 119.2(3) . . ?
C20 C21 C30 118.9(3) . . ?
C27 C22 C23 118.3(3) . . ?
C27 C22 N9 117.6(3) . . ?
C23 C22 N9 124.1(3) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 N8 124.1(3) . . ?
C22 C23 N8 115.5(3) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 121.1(3) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
N10 C28 H28A 109.5 . . ?
N10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 C31 110.8(3) . . ?
C21 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C36 118.8(4) . . ?
C32 C31 C30 120.8(4) . . ?
C36 C31 C30 120.4(4) . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C1 N1 N2 107.7(3) . . ?
C2 N2 N1 106.8(3) . . ?
C2 N3 C1 104.3(3) . . ?
C2 N3 C5 121.0(3) . . ?
C1 N3 C5 134.6(3) . . ?
C3 N4 C4 118.7(3) . . ?
C1 N5 C11 113.5(3) . . ?
C1 N5 C10 113.2(3) . . ?
C11 N5 C10 112.2(3) . . ?
C19 N6 N7 108.3(3) . . ?
C20 N7 N6 106.6(3) . . ?
C20 N8 C19 103.7(3) . . ?
C20 N8 C23 120.8(3) . . ?
C19 N8 C23 135.3(3) . . ?
C21 N9 C22 118.3(3) . . ?
C19 N10 C29 115.4(3) . . ?
C19 N10 C28 113.1(3) . . ?
C29 N10 C28 110.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N4 -179.2(3) . . . . ?
N3 C2 C3 N4 -0.9(5) . . . . ?
N2 C2 C3 C12 4.5(5) . . . . ?
N3 C2 C3 C12 -177.2(3) . . . . ?
C9 C4 C5 C6 3.3(5) . . . . ?
N4 C4 C5 C6 -175.2(3) . . . . ?
C9 C4 C5 N3 -178.1(3) . . . . ?
N4 C4 C5 N3 3.5(5) . . . . ?
C4 C5 C6 C7 -3.4(5) . . . . ?
N3 C5 C6 C7 178.1(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C7 C8 C9 1.4(6) . . . . ?
C7 C8 C9 C4 -1.5(6) . . . . ?
C5 C4 C9 C8 -0.8(5) . . . . ?
N4 C4 C9 C8 177.7(3) . . . . ?
N4 C3 C12 C13 -97.4(4) . . . . ?
C2 C3 C12 C13 79.0(4) . . . . ?
C3 C12 C13 C14 -104.5(4) . . . . ?
C3 C12 C13 C18 72.3(4) . . . . ?
C18 C13 C14 C15 -1.1(5) . . . . ?
C12 C13 C14 C15 175.7(3) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
C15 C16 C17 C18 -1.8(5) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C14 C13 C18 C17 0.9(5) . . . . ?
C12 C13 C18 C17 -176.0(3) . . . . ?
N7 C20 C21 N9 -177.0(3) . . . . ?
N8 C20 C21 N9 0.8(5) . . . . ?
N7 C20 C21 C30 0.3(5) . . . . ?
N8 C20 C21 C30 178.2(3) . . . . ?
C27 C22 C23 C24 -1.0(5) . . . . ?
N9 C22 C23 C24 176.8(3) . . . . ?
C27 C22 C23 N8 -179.6(3) . . . . ?
N9 C22 C23 N8 -1.8(4) . . . . ?
C22 C23 C24 C25 1.8(5) . . . . ?
N8 C23 C24 C25 -179.8(3) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
C24 C25 C26 C27 0.5(5) . . . . ?
C25 C26 C27 C22 0.3(5) . . . . ?
C23 C22 C27 C26 0.0(5) . . . . ?
N9 C22 C27 C26 -178.0(3) . . . . ?
N9 C21 C30 C31 89.4(4) . . . . ?
C20 C21 C30 C31 -88.0(4) . . . . ?
C21 C30 C31 C32 -91.2(4) . . . . ?
C21 C30 C31 C36 85.5(4) . . . . ?
C36 C31 C32 C33 -0.4(5) . . . . ?
C30 C31 C32 C33 176.3(3) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C34 C35 C36 C31 -1.1(5) . . . . ?
C32 C31 C36 C35 1.2(5) . . . . ?
C30 C31 C36 C35 -175.5(3) . . . . ?
N3 C1 N1 N2 0.0(4) . . . . ?
N5 C1 N1 N2 179.5(3) . . . . ?
N3 C2 N2 N1 -1.5(4) . . . . ?
C3 C2 N2 N1 176.9(3) . . . . ?
C1 N1 N2 C2 0.9(4) . . . . ?
N2 C2 N3 C1 1.5(4) . . . . ?
C3 C2 N3 C1 -177.1(3) . . . . ?
N2 C2 N3 C5 -176.3(3) . . . . ?
C3 C2 N3 C5 5.1(4) . . . . ?
N1 C1 N3 C2 -0.9(4) . . . . ?
N5 C1 N3 C2 179.6(3) . . . . ?
N1 C1 N3 C5 176.4(3) . . . . ?
N5 C1 N3 C5 -3.0(6) . . . . ?
C6 C5 N3 C2 172.5(3) . . . . ?
C4 C5 N3 C2 -6.1(4) . . . . ?
C6 C5 N3 C1 -4.5(5) . . . . ?
C4 C5 N3 C1 176.9(3) . . . . ?
C2 C3 N4 C4 -1.8(5) . . . . ?
C12 C3 N4 C4 174.5(3) . . . . ?
C9 C4 N4 C3 -178.0(3) . . . . ?
C5 C4 N4 C3 0.4(5) . . . . ?
N1 C1 N5 C11 -26.2(5) . . . . ?
N3 C1 N5 C11 153.1(3) . . . . ?
N1 C1 N5 C10 103.1(4) . . . . ?
N3 C1 N5 C10 -77.5(4) . . . . ?
N8 C19 N6 N7 -0.8(4) . . . . ?
N10 C19 N6 N7 -177.7(3) . . . . ?
N8 C20 N7 N6 0.3(4) . . . . ?
C21 C20 N7 N6 178.3(3) . . . . ?
C19 N6 N7 C20 0.3(4) . . . . ?
N7 C20 N8 C19 -0.8(4) . . . . ?
C21 C20 N8 C19 -179.0(3) . . . . ?
N7 C20 N8 C23 174.5(3) . . . . ?
C21 C20 N8 C23 -3.7(4) . . . . ?
N6 C19 N8 C20 1.0(4) . . . . ?
N10 C19 N8 C20 177.9(3) . . . . ?
N6 C19 N8 C23 -173.3(3) . . . . ?
N10 C19 N8 C23 3.6(6) . . . . ?
C24 C23 N8 C20 -174.5(3) . . . . ?
C22 C23 N8 C20 4.0(4) . . . . ?
C24 C23 N8 C19 -1.0(5) . . . . ?
C22 C23 N8 C19 177.5(3) . . . . ?
C20 C21 N9 C22 1.4(5) . . . . ?
C30 C21 N9 C22 -176.0(3) . . . . ?
C27 C22 N9 C21 176.9(3) . . . . ?
C23 C22 N9 C21 -0.9(5) . . . . ?
N6 C19 N10 C29 -106.4(4) . . . . ?
N8 C19 N10 C29 77.2(4) . . . . ?
N6 C19 N10 C28 22.5(5) . . . . ?
N8 C19 N10 C28 -153.9(3) . . . . ?

_refine_diff_density_max         0.154
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.035

