# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_20181178-nlg-x-312_0m
_audit_block_doi                 10.25505/fiz.icsd.cc218dk9
_database_code_depnum_ccdc_archive 'CCDC 1884910'
loop_
_audit_author_name
_audit_author_address
'Yuangang Xu'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2018-12-13 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2018-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Ag6 N40), Ag H6 N2'
_chemical_formula_sum            'Ag4 H6 N22'
_chemical_formula_weight         745.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.0932(18)
_cell_length_b                   9.1069(17)
_cell_length_c                   9.8502(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.847(4)
_cell_angle_gamma                90
_cell_volume                     772.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2704
_cell_measurement_temperature    220
_cell_measurement_theta_max      22.259
_cell_measurement_theta_min      2.435
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    5.046
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0746 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.9221. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6195
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.175
_diffrn_reflns_theta_min         2.367
_diffrn_ambient_temperature      220
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                857
_reflns_number_total             1710
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.000000 0.500000 0.500000 0.0287(3) Uani 1 2 d S T P . .
Ag3 Ag 0.500000 1.000000 0.500000 0.0322(3) Uani 1 2 d S T P . .
Ag2 Ag 0.25565(9) 0.66969(6) 0.25037(11) 0.0317(2) Uani 1 1 d . . . . .
N1 N 0.4871(8) 0.5383(7) 0.3416(8) 0.0231(17) Uani 1 1 d . . . . .
N2 N 0.6261(8) 0.5879(7) 0.4086(8) 0.0239(18) Uani 1 1 d . . . . .
N3 N 0.7248(8) 0.4807(7) 0.4176(8) 0.0246(17) Uani 1 1 d . . . . .
N4 N 0.6469(7) 0.3632(7) 0.3540(8) 0.0244(18) Uani 1 1 d . . . . .
N5 N 0.4956(9) 0.3979(8) 0.3050(9) 0.029(2) Uani 1 1 d . . . . .
N6 N 0.0747(8) 0.8011(7) 0.3250(8) 0.0247(18) Uani 1 1 d . . . . .
N7 N 0.0017(9) 0.7595(7) 0.4154(8) 0.0270(18) Uani 1 1 d . . . . .
N8 N -0.1077(8) 0.8574(7) 0.4089(9) 0.0291(19) Uani 1 1 d . . . . .
N9 N -0.1007(8) 0.9592(8) 0.3170(8) 0.0245(17) Uani 1 1 d . . . . .
N10 N 0.0139(8) 0.9259(7) 0.2678(9) 0.0234(19) Uani 1 1 d . . . . .
N11 N 0.6862(8) 0.8595(7) 0.6031(8) 0.0284(18) Uani 1 1 d . . . . .
H11A H 0.716977 0.811875 0.536911 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.655417 0.793812 0.656721 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.765825 0.912661 0.659913 0.034 Uiso 1 1 calc GR . . . .


_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 N3 2.375(7) . ?
Ag1 N3 2.375(7) 3_766 ?
Ag1 N7 2.507(6) 3_666 ?
Ag1 N7 2.507(6) 1_655 ?
Ag1 N10 2.686(8) 2_645 ?
Ag1 N10 2.686(8) 4_676 ?
Ag3 N11 2.103(7) 3_676 ?
Ag3 N11 2.103(7) . ?
Ag2 N1 2.334(7) . ?
Ag2 N4 2.353(7) 2_655 ?
Ag2 N6 2.337(7) . ?
Ag2 N9 2.345(7) 2_545 ?
N1 N2 1.303(9) . ?
N1 N5 1.338(9) . ?
N2 N3 1.310(8) . ?
N3 N4 1.324(9) . ?
N4 N5 1.340(9) . ?
N6 N7 1.327(9) . ?
N6 N10 1.309(9) . ?
N7 N8 1.322(9) . ?
N8 N9 1.311(9) . ?
N9 N10 1.318(9) . ?
N11 H11A 0.9000 . ?
N11 H11B 0.9000 . ?
N11 H11C 0.9000 . ?

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
N3 Ag1 N3 180.0 . 3_766 ?
N3 Ag1 N7 85.7(2) 3_766 1_655 ?
N3 Ag1 N7 94.3(2) . 1_655 ?
N3 Ag1 N7 94.3(2) 3_766 3_666 ?
N3 Ag1 N7 85.7(2) . 3_666 ?
N3 Ag1 N10 86.3(2) . 2_645 ?
N3 Ag1 N10 86.3(2) 3_766 4_676 ?
N3 Ag1 N10 93.7(2) 3_766 2_645 ?
N3 Ag1 N10 93.7(2) . 4_676 ?
N7 Ag1 N7 180.0 3_666 1_655 ?
N7 Ag1 N10 85.1(2) 3_666 4_676 ?
N7 Ag1 N10 94.9(2) 1_655 4_676 ?
N7 Ag1 N10 94.9(2) 3_666 2_645 ?
N7 Ag1 N10 85.1(2) 1_655 2_645 ?
N10 Ag1 N10 180.0 2_645 4_676 ?
N11 Ag3 N11 180.0 3_676 . ?
N1 Ag2 N4 97.6(2) . 2_655 ?
N1 Ag2 N6 141.3(3) . . ?
N1 Ag2 N9 94.3(3) . 2_545 ?
N6 Ag2 N4 99.0(2) . 2_655 ?
N6 Ag2 N9 95.1(2) . 2_545 ?
N9 Ag2 N4 139.9(3) 2_545 2_655 ?
N2 N1 Ag2 128.6(5) . . ?
N2 N1 N5 109.7(6) . . ?
N5 N1 Ag2 120.6(6) . . ?
N1 N2 N3 107.9(6) . . ?
N2 N3 Ag1 126.3(5) . . ?
N2 N3 N4 108.7(7) . . ?
N4 N3 Ag1 124.4(5) . . ?
N3 N4 Ag2 126.4(5) . 2_645 ?
N3 N4 N5 108.1(6) . . ?
N5 N4 Ag2 120.4(6) . 2_645 ?
N1 N5 N4 105.7(7) . . ?
N7 N6 Ag2 128.4(5) . . ?
N10 N6 Ag2 123.5(6) . . ?
N10 N6 N7 107.6(7) . . ?
N6 N7 Ag1 123.4(5) . 1_455 ?
N8 N7 Ag1 124.5(5) . 1_455 ?
N8 N7 N6 107.8(6) . . ?
N9 N8 N7 107.9(7) . . ?
N8 N9 Ag2 127.9(5) . 2 ?
N8 N9 N10 108.2(7) . . ?
N10 N9 Ag2 123.9(6) . 2 ?
N6 N10 N9 108.4(7) . . ?
Ag3 N11 H11A 109.5 . . ?
Ag3 N11 H11B 109.5 . . ?
Ag3 N11 H11C 109.5 . . ?
H11A N11 H11B 109.5 . . ?
H11A N11 H11C 109.5 . . ?
H11B N11 H11C 109.5 . . ?

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
N11 H11A N2 0.90 2.40 3.068(10) 131.0 . yes
N11 H11A N8 0.90 2.37 3.081(10) 136.3 1_655 yes
N11 H11B N5 0.90 2.33 3.164(9) 154.9 3_666 yes
N11 H11C N3 0.90 2.85 3.337(10) 115.2 4_576 yes
N11 H11C N10 0.90 2.40 3.261(10) 160.2 3_676 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N3 N4 Ag2 -17.3(10) . . . 2_645 ?
Ag1 N3 N4 N5 -171.7(5) . . . . ?
Ag1 N7 N8 N9 -158.3(5) 1_455 . . . ?
Ag2 N1 N2 N3 -168.9(5) . . . . ?
Ag2 N1 N5 N4 169.7(5) . . . . ?
Ag2 N4 N5 N1 -156.2(5) 2_645 . . . ?
Ag2 N6 N7 Ag1 -12.3(10) . . . 1_455 ?
Ag2 N6 N7 N8 -170.1(6) . . . . ?
Ag2 N6 N10 N9 170.0(5) . . . . ?
Ag2 N9 N10 N6 -179.1(5) 2 . . . ?
N1 N2 N3 Ag1 171.8(5) . . . . ?
N1 N2 N3 N4 0.7(10) . . . . ?
N2 N1 N5 N4 0.5(10) . . . . ?
N2 N3 N4 Ag2 154.0(6) . . . 2_645 ?
N2 N3 N4 N5 -0.4(10) . . . . ?
N3 N4 N5 N1 0.0(9) . . . . ?
N5 N1 N2 N3 -0.7(10) . . . . ?
N6 N7 N8 N9 -0.9(9) . . . . ?
N7 N6 N10 N9 -2.7(9) . . . . ?
N7 N8 N9 Ag2 -179.5(6) . . . 2 ?
N7 N8 N9 N10 -0.8(9) . . . . ?
N8 N9 N10 N6 2.2(9) . . . . ?
N10 N6 N7 Ag1 159.9(5) . . . 1_455 ?
N10 N6 N7 N8 2.2(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_09218261_0m
_database_code_depnum_ccdc_archive 'CCDC 2124736'
loop_
_audit_author_name
_audit_author_address
'Yuangang Xu'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H4 Ag N6'
_chemical_formula_sum            'C H4 Ag N6'
_chemical_formula_weight         207.97
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   7.7903(2)
_cell_length_b                   8.9945(3)
_cell_length_c                   8.0367(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.1130(10)
_cell_angle_gamma                90
_cell_volume                     505.65(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4340
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.514
_cell_measurement_theta_min      3.617
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    3.870
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0810 before and 0.0542 after correction. The Ratio of minimum to maximum transmission is 0.8128. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5749
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         3.620
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1051
_reflns_number_total             1132
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.4594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1B,H1A), C1(H1C,H1D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.68902(3) 0.17021(2) 0.58482(2) 0.02381(8) Uani 1 1 d . . . . .
N6 N 0.2354(3) 0.4808(2) 0.5357(3) 0.0256(4) Uani 1 1 d . . . . .
N5 N 0.3148(3) 0.3813(2) 0.4706(3) 0.0227(4) Uani 1 1 d . . . . .
N1 N 0.9749(3) 0.1918(2) 0.5794(3) 0.0192(4) Uani 1 1 d . . . . .
H1B H 0.982000 0.282982 0.533611 0.023 Uiso 1 1 calc R . . . .
H1A H 1.068748 0.186747 0.697592 0.023 Uiso 1 1 calc R . . . .
N4 N 0.3431(3) 0.4920(2) 0.7161(3) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.4705(3) 0.3311(2) 0.6109(3) 0.0218(4) Uani 1 1 d . . . . .
N3 N 0.4886(3) 0.3997(2) 0.7628(3) 0.0230(4) Uani 1 1 d . . . . .
C1 C 1.0105(4) 0.0772(3) 0.4673(3) 0.0199(5) Uani 1 1 d . . . . .
H1C H 1.141233 0.089316 0.477773 0.024 Uiso 1 1 calc R . . . .
H1D H 0.918657 0.089459 0.335407 0.024 Uiso 1 1 calc R . . . .


_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 N1 2.255(2) . ?
Ag1 N4 2.355(2) 2_646 ?
Ag1 N2 2.313(2) . ?
Ag1 N3 2.444(2) 4_565 ?
N6 N5 1.319(3) . ?
N6 N4 1.321(3) . ?
N5 N2 1.320(3) . ?
N1 H1B 0.9100 . ?
N1 H1A 0.9100 . ?
N1 C1 1.474(3) . ?
N4 N3 1.319(3) . ?
N2 N3 1.319(3) . ?
C1 C1 1.520(4) 3_756 ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?

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 Ag1 N4 118.24(7) . 2_646 ?
N1 Ag1 N2 136.08(7) . . ?
N1 Ag1 N3 100.25(7) . 4_565 ?
N4 Ag1 N3 109.55(7) 2_646 4_565 ?
N2 Ag1 N4 93.54(7) . 2_646 ?
N2 Ag1 N3 95.97(7) . 4_565 ?
N5 N6 N4 107.76(19) . . ?
N6 N5 N2 107.9(2) . . ?
Ag1 N1 H1B 108.8 . . ?
Ag1 N1 H1A 108.8 . . ?
H1B N1 H1A 107.7 . . ?
C1 N1 Ag1 113.89(14) . . ?
C1 N1 H1B 108.8 . . ?
C1 N1 H1A 108.8 . . ?
N6 N4 Ag1 126.26(15) . 2_656 ?
N3 N4 Ag1 124.75(15) . 2_656 ?
N3 N4 N6 108.39(19) . . ?
N5 N2 Ag1 124.93(16) . . ?
N3 N2 Ag1 126.40(16) . . ?
N3 N2 N5 108.34(19) . . ?
N4 N3 Ag1 122.14(15) . 4_566 ?
N4 N3 N2 107.60(19) . . ?
N2 N3 Ag1 128.17(15) . 4_566 ?
N1 C1 C1 110.5(2) . 3_756 ?
N1 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
C1 C1 H1C 109.6 3_756 . ?
C1 C1 H1D 109.6 3_756 . ?
H1C C1 H1D 108.1 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
