# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_exp_6881
_database_code_depnum_ccdc_archive 'CCDC 2250233'
loop_
_audit_author_name
_audit_author_address
'Geng-Geng Luo'
;Huaqiao University
China
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H25 N5, H2 O'
_chemical_formula_sum            'C35 H27 N5 O'
_chemical_formula_weight         533.61
_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'
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'

_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 21/n'
_space_group_name_Hall           '-P 2yn'
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                   14.8674(14)
_cell_length_b                   13.0593(9)
_cell_length_c                   15.2619(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.215(9)
_cell_angle_gamma                90
_cell_volume                     2780.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      24.0240
_cell_measurement_theta_min      3.9050
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14155
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.408
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  42.00   1.00   22.50    --  -16.28  55.00 -10.00   75
  2  ω    -20.00  48.00   1.00   22.50    --  -16.28  77.00  60.00   68
  3  ω     35.00  88.00   1.00   22.50    --   15.49 178.00 -30.00   53
  4  ω    -23.00  21.00   1.00   22.50    --  -16.28 -99.00 120.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0218086000
_diffrn_orient_matrix_UB_12      0.0471741000
_diffrn_orient_matrix_UB_13      -0.0042671000
_diffrn_orient_matrix_UB_21      -0.0182797000
_diffrn_orient_matrix_UB_22      0.0226745000
_diffrn_orient_matrix_UB_23      0.0326096000
_diffrn_orient_matrix_UB_31      0.0421536000
_diffrn_orient_matrix_UB_32      -0.0145453000
_diffrn_orient_matrix_UB_33      0.0369968000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2759
_reflns_number_total             6480
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0047(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0396P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1494
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O(HA,HB)
2.b Aromatic/amide H refined with riding coordinates:
 N1AA(H1AA), N2AA(H2AA), C1BA(H1BA), C2BA(H2BA), C4BA(H4BA), C7BA(H7BA),
 C8BA(H8BA), C9BA(H9BA), C0CA(H0CA), C3CA(H3CA), C5CA(H5CA), C6CA(H6CA),
 C7CA(H7CA), C9CA(H9CA), C0DA(H0DA), C1DA(H1DA), C2DA(H2DA), C3DA(H3DA),
 C4DA(H4DA), C5DA(H5DA), C6DA(H6DA), C7DA(H7DA), C8DA(H8DA), C9DA(H9DA),
 C0EA(H0EA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
N0AA N 0.47678(13) 0.88194(14) 0.73219(13) 0.0711(5) Uani 1 1 d . . . . .
N1AA N 0.56891(13) 0.84859(16) 0.91896(13) 0.0731(6) Uani 1 1 d . . . . .
H1AA H 0.5425 0.7941 0.8862 0.088 Uiso 1 1 calc R . . . .
N2AA N 0.42413(13) 0.70788(17) 0.63134(13) 0.0786(6) Uani 1 1 d . . . . .
H2AA H 0.4533 0.7004 0.6919 0.094 Uiso 1 1 calc R . . . .
N N 0.60484(14) 0.66687(18) 1.02424(14) 0.0827(6) Uani 1 1 d . . . . .
O O 0.47321(14) 0.64274(15) 0.83625(12) 0.1041(6) Uani 1 1 d . . . . .
HA H 0.5174 0.6362 0.8890 0.156 Uiso 1 1 d G . . . .
HB H 0.4809 0.5921 0.8045 0.156 Uiso 1 1 d G . . . .
C5AA C 0.62496(16) 0.8476(2) 1.01187(17) 0.0719(6) Uani 1 1 d . . . . .
C6AA C 0.49476(15) 0.96417(19) 0.78913(16) 0.0672(6) Uani 1 1 d . . . . .
C7AA C 0.64374(16) 0.7542(2) 1.06704(17) 0.0729(7) Uani 1 1 d . . . . .
C8AA C 0.61406(16) 1.0103(2) 0.95626(17) 0.0696(6) Uani 1 1 d . . . . .
C9AA C 0.39789(16) 0.6285(2) 0.56875(19) 0.0755(7) Uani 1 1 d . . . . .
C0BA C 0.63449(15) 1.12010(19) 0.95180(15) 0.0670(6) Uani 1 1 d . . . . .
C1BA C 0.36918(17) 0.9850(2) 0.61188(17) 0.0803(7) Uani 1 1 d . . . . .
H1BA H 0.3257 0.9908 0.5496 0.096 Uiso 1 1 calc R . . . .
C2BA C 0.65307(16) 0.9475(2) 1.03503(17) 0.0760(7) Uani 1 1 d . . . . .
H2BA H 0.6927 0.9704 1.0950 0.091 Uiso 1 1 calc R . . . .
C3BA C 0.31961(17) 0.8522(2) 0.41407(17) 0.0753(7) Uani 1 1 d . . . . .
C4BA C 0.68522(18) 1.2614(2) 0.87844(18) 0.0919(8) Uani 1 1 d . . . . .
H4BA H 0.7034 1.2866 0.8286 0.110 Uiso 1 1 calc R . . . .
N5BA N 0.46365(16) 0.50203(18) 0.68690(16) 0.0912(7) Uani 1 1 d . . . . .
C6BA C 0.41914(16) 0.5219(2) 0.5957(2) 0.0771(7) Uani 1 1 d . . . . .
C7BA C 0.35533(17) 0.6721(2) 0.48260(18) 0.0818(7) Uani 1 1 d . . . . .
H7BA H 0.3296 0.6356 0.4255 0.098 Uiso 1 1 calc R . . . .
C8BA C 0.45071(17) 1.05821(19) 0.76111(17) 0.0755(7) Uani 1 1 d . . . . .
H8BA H 0.4641 1.1145 0.8031 0.091 Uiso 1 1 calc R . . . .
C9BA C 0.38723(17) 1.0682(2) 0.67140(18) 0.0824(7) Uani 1 1 d . . . . .
H9BA H 0.3561 1.1317 0.6505 0.099 Uiso 1 1 calc R . . . .
C0CA C 0.63326(16) 1.1869(2) 1.02229(16) 0.0788(7) Uani 1 1 d . . . . .
H0CA H 0.6161 1.1620 1.0729 0.095 Uiso 1 1 calc R . . . .
C1CA C 0.35569(16) 0.7795(2) 0.49202(18) 0.0764(7) Uani 1 1 d . . . . .
C2CA C 0.55997(16) 0.94672(19) 0.88433(16) 0.0690(6) Uani 1 1 d . . . . .
C3CA C 0.66156(17) 1.1597(2) 0.88049(17) 0.0820(7) Uani 1 1 d . . . . .
H3CA H 0.6639 1.1157 0.8318 0.098 Uiso 1 1 calc R . . . .
C4CA C 0.41505(16) 0.8931(2) 0.64378(17) 0.0722(7) Uani 1 1 d . . . . .
C5CA C 0.62009(19) 0.5816(2) 1.0762(2) 0.0948(8) Uani 1 1 d . . . . .
H5CA H 0.5920 0.5197 1.0464 0.114 Uiso 1 1 calc R . . . .
C6CA C 0.65669(18) 1.2892(2) 1.01979(19) 0.0905(8) Uani 1 1 d . . . . .
H6CA H 0.6547 1.3339 1.0682 0.109 Uiso 1 1 calc R . . . .
C7CA C 0.4728(2) 0.3251(2) 0.6495(2) 0.1012(9) Uani 1 1 d . . . . .
H7CA H 0.4943 0.2579 0.6701 0.121 Uiso 1 1 calc R . . . .
C8CA C 0.39907(16) 0.8000(2) 0.58746(17) 0.0735(7) Uani 1 1 d . . . . .
C9CA C 0.69980(18) 0.7561(2) 1.16107(19) 0.0920(8) Uani 1 1 d . . . . .
H9CA H 0.7279 0.8184 1.1899 0.110 Uiso 1 1 calc R . . . .
C0DA C 0.4889(2) 0.4052(3) 0.7109(2) 0.1071(10) Uani 1 1 d . . . . .
H0DA H 0.5203 0.3907 0.7753 0.129 Uiso 1 1 calc R . . . .
C1DA C 0.3726(2) 0.9362(3) 0.4051(2) 0.0976(9) Uani 1 1 d . . . . .
H1DA H 0.4351 0.9459 0.4495 0.117 Uiso 1 1 calc R . . . .
C2DA C 0.4251(2) 0.3456(3) 0.5577(2) 0.1112(10) Uani 1 1 d . . . . .
H2DA H 0.4106 0.2920 0.5128 0.133 Uiso 1 1 calc R . . . .
C3DA C 0.23010(18) 0.8388(2) 0.34652(17) 0.0828(7) Uani 1 1 d . . . . .
H3DA H 0.1925 0.7811 0.3499 0.099 Uiso 1 1 calc R . . . .
C4DA C 0.68273(19) 1.3266(2) 0.9481(2) 0.0951(8) Uani 1 1 d . . . . .
H4DA H 0.6988 1.3969 0.9466 0.114 Uiso 1 1 calc R . . . .
C5DA C 0.3980(2) 0.4442(2) 0.5304(2) 0.1025(9) Uani 1 1 d . . . . .
H5DA H 0.3646 0.4591 0.4664 0.123 Uiso 1 1 calc R . . . .
C6DA C 0.3375(3) 1.0058(3) 0.3339(3) 0.1129(11) Uani 1 1 d . . . . .
H6DA H 0.3751 1.0630 0.3295 0.135 Uiso 1 1 calc R . . . .
C7DA C 0.6734(2) 0.5776(2) 1.1692(2) 0.1019(9) Uani 1 1 d . . . . .
H7DA H 0.6820 0.5152 1.2031 0.122 Uiso 1 1 calc R . . . .
C8DA C 0.7141(2) 0.6671(3) 1.2120(2) 0.1044(9) Uani 1 1 d . . . . .
H8DA H 0.7521 0.6674 1.2764 0.125 Uiso 1 1 calc R . . . .
C9DA C 0.2471(3) 0.9918(3) 0.2691(2) 0.1097(10) Uani 1 1 d . . . . .
H9DA H 0.2214 1.0406 0.2206 0.132 Uiso 1 1 calc R . . . .
C0EA C 0.1946(2) 0.9076(3) 0.27452(19) 0.1008(9) Uani 1 1 d . . . . .
H0EA H 0.1334 0.8966 0.2284 0.121 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
N0AA C6AA 1.349(3) . ?
N0AA C4CA 1.352(3) . ?
N1AA H1AA 0.8800 . ?
N1AA C5AA 1.374(3) . ?
N1AA C2CA 1.375(3) . ?
N2AA H2AA 0.8800 . ?
N2AA C9AA 1.372(3) . ?
N2AA C8CA 1.364(3) . ?
N C7AA 1.342(3) . ?
N C5CA 1.341(3) . ?
O HA 0.8499 . ?
O HB 0.8502 . ?
C5AA C7AA 1.453(3) . ?
C5AA C2BA 1.379(3) . ?
C6AA C8BA 1.388(3) . ?
C6AA C2CA 1.459(3) . ?
C7AA C9CA 1.389(3) . ?
C8AA C0BA 1.473(3) . ?
C8AA C2BA 1.404(3) . ?
C8AA C2CA 1.389(3) . ?
C9AA C6BA 1.455(3) . ?
C9AA C7BA 1.370(3) . ?
C0BA C0CA 1.390(3) . ?
C0BA C3CA 1.385(3) . ?
C1BA H1BA 0.9500 . ?
C1BA C9BA 1.382(3) . ?
C1BA C4CA 1.382(3) . ?
C2BA H2BA 0.9500 . ?
C3BA C1CA 1.470(3) . ?
C3BA C1DA 1.384(3) . ?
C3BA C3DA 1.384(3) . ?
C4BA H4BA 0.9500 . ?
C4BA C3CA 1.377(3) . ?
C4BA C4DA 1.372(3) . ?
N5BA C6BA 1.344(3) . ?
N5BA C0DA 1.334(3) . ?
C6BA C5DA 1.381(3) . ?
C7BA H7BA 0.9500 . ?
C7BA C1CA 1.410(3) . ?
C8BA H8BA 0.9500 . ?
C8BA C9BA 1.375(3) . ?
C9BA H9BA 0.9500 . ?
C0CA H0CA 0.9500 . ?
C0CA C6CA 1.385(3) . ?
C1CA C8CA 1.400(3) . ?
C3CA H3CA 0.9500 . ?
C4CA C8CA 1.461(3) . ?
C5CA H5CA 0.9500 . ?
C5CA C7DA 1.367(3) . ?
C6CA H6CA 0.9500 . ?
C6CA C4DA 1.371(3) . ?
C7CA H7CA 0.9500 . ?
C7CA C0DA 1.369(3) . ?
C7CA C2DA 1.361(4) . ?
C9CA H9CA 0.9500 . ?
C9CA C8DA 1.373(3) . ?
C0DA H0DA 0.9500 . ?
C1DA H1DA 0.9500 . ?
C1DA C6DA 1.374(4) . ?
C2DA H2DA 0.9500 . ?
C2DA C5DA 1.369(4) . ?
C3DA H3DA 0.9500 . ?
C3DA C0EA 1.376(3) . ?
C4DA H4DA 0.9500 . ?
C5DA H5DA 0.9500 . ?
C6DA H6DA 0.9500 . ?
C6DA C9DA 1.378(4) . ?
C7DA H7DA 0.9500 . ?
C7DA C8DA 1.372(4) . ?
C8DA H8DA 0.9500 . ?
C9DA H9DA 0.9500 . ?
C9DA C0EA 1.368(4) . ?
C0EA H0EA 0.9500 . ?

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
C6AA N0AA C4CA 118.2(2) . . ?
C5AA N1AA H1AA 124.8 . . ?
C5AA N1AA C2CA 110.4(2) . . ?
C2CA N1AA H1AA 124.8 . . ?
C9AA N2AA H2AA 124.4 . . ?
C8CA N2AA H2AA 124.4 . . ?
C8CA N2AA C9AA 111.1(2) . . ?
C5CA N C7AA 117.5(2) . . ?
HA O HB 104.5 . . ?
N1AA C5AA C7AA 122.2(2) . . ?
N1AA C5AA C2BA 106.1(2) . . ?
C2BA C5AA C7AA 131.7(2) . . ?
N0AA C6AA C8BA 122.6(2) . . ?
N0AA C6AA C2CA 115.6(2) . . ?
C8BA C6AA C2CA 121.7(2) . . ?
N C7AA C5AA 117.8(2) . . ?
N C7AA C9CA 121.5(3) . . ?
C9CA C7AA C5AA 120.7(3) . . ?
C2BA C8AA C0BA 125.3(2) . . ?
C2CA C8AA C0BA 128.1(2) . . ?
C2CA C8AA C2BA 106.4(2) . . ?
N2AA C9AA C6BA 123.0(2) . . ?
C7BA C9AA N2AA 106.3(2) . . ?
C7BA C9AA C6BA 130.7(2) . . ?
C0CA C0BA C8AA 121.1(2) . . ?
C3CA C0BA C8AA 121.4(2) . . ?
C3CA C0BA C0CA 117.3(2) . . ?
C9BA C1BA H1BA 120.3 . . ?
C9BA C1BA C4CA 119.4(2) . . ?
C4CA C1BA H1BA 120.3 . . ?
C5AA C2BA C8AA 109.5(2) . . ?
C5AA C2BA H2BA 125.2 . . ?
C8AA C2BA H2BA 125.2 . . ?
C1DA C3BA C1CA 122.0(2) . . ?
C3DA C3BA C1CA 120.6(2) . . ?
C3DA C3BA C1DA 117.4(3) . . ?
C3CA C4BA H4BA 119.8 . . ?
C4DA C4BA H4BA 119.8 . . ?
C4DA C4BA C3CA 120.4(3) . . ?
C0DA N5BA C6BA 117.3(2) . . ?
N5BA C6BA C9AA 117.3(2) . . ?
N5BA C6BA C5DA 120.9(3) . . ?
C5DA C6BA C9AA 121.8(3) . . ?
C9AA C7BA H7BA 125.3 . . ?
C9AA C7BA C1CA 109.3(2) . . ?
C1CA C7BA H7BA 125.3 . . ?
C6AA C8BA H8BA 120.7 . . ?
C9BA C8BA C6AA 118.6(2) . . ?
C9BA C8BA H8BA 120.7 . . ?
C1BA C9BA H9BA 120.3 . . ?
C8BA C9BA C1BA 119.4(2) . . ?
C8BA C9BA H9BA 120.3 . . ?
C0BA C0CA H0CA 119.6 . . ?
C6CA C0CA C0BA 120.9(2) . . ?
C6CA C0CA H0CA 119.6 . . ?
C7BA C1CA C3BA 124.9(2) . . ?
C8CA C1CA C3BA 128.8(3) . . ?
C8CA C1CA C7BA 106.2(2) . . ?
N1AA C2CA C6AA 118.1(2) . . ?
N1AA C2CA C8AA 107.5(2) . . ?
C8AA C2CA C6AA 134.2(2) . . ?
C0BA C3CA H3CA 119.2 . . ?
C4BA C3CA C0BA 121.6(2) . . ?
C4BA C3CA H3CA 119.2 . . ?
N0AA C4CA C1BA 121.8(2) . . ?
N0AA C4CA C8CA 114.4(2) . . ?
C1BA C4CA C8CA 123.7(2) . . ?
N C5CA H5CA 117.8 . . ?
N C5CA C7DA 124.4(3) . . ?
C7DA C5CA H5CA 117.8 . . ?
C0CA C6CA H6CA 119.7 . . ?
C4DA C6CA C0CA 120.6(2) . . ?
C4DA C6CA H6CA 119.7 . . ?
C0DA C7CA H7CA 121.3 . . ?
C2DA C7CA H7CA 121.3 . . ?
C2DA C7CA C0DA 117.4(3) . . ?
N2AA C8CA C1CA 107.0(2) . . ?
N2AA C8CA C4CA 118.9(2) . . ?
C1CA C8CA C4CA 133.9(3) . . ?
C7AA C9CA H9CA 120.3 . . ?
C8DA C9CA C7AA 119.3(3) . . ?
C8DA C9CA H9CA 120.3 . . ?
N5BA C0DA C7CA 124.7(3) . . ?
N5BA C0DA H0DA 117.6 . . ?
C7CA C0DA H0DA 117.6 . . ?
C3BA C1DA H1DA 119.1 . . ?
C6DA C1DA C3BA 121.9(3) . . ?
C6DA C1DA H1DA 119.1 . . ?
C7CA C2DA H2DA 120.3 . . ?
C7CA C2DA C5DA 119.4(3) . . ?
C5DA C2DA H2DA 120.3 . . ?
C3BA C3DA H3DA 119.4 . . ?
C0EA C3DA C3BA 121.1(3) . . ?
C0EA C3DA H3DA 119.4 . . ?
C4BA C4DA H4DA 120.4 . . ?
C6CA C4DA C4BA 119.2(3) . . ?
C6CA C4DA H4DA 120.4 . . ?
C6BA C5DA H5DA 119.9 . . ?
C2DA C5DA C6BA 120.2(3) . . ?
C2DA C5DA H5DA 119.9 . . ?
C1DA C6DA H6DA 120.3 . . ?
C1DA C6DA C9DA 119.4(3) . . ?
C9DA C6DA H6DA 120.3 . . ?
C5CA C7DA H7DA 121.2 . . ?
C5CA C7DA C8DA 117.6(3) . . ?
C8DA C7DA H7DA 121.2 . . ?
C9CA C8DA H8DA 120.2 . . ?
C7DA C8DA C9CA 119.7(3) . . ?
C7DA C8DA H8DA 120.2 . . ?
C6DA C9DA H9DA 120.1 . . ?
C0EA C9DA C6DA 119.8(3) . . ?
C0EA C9DA H9DA 120.1 . . ?
C3DA C0EA H0EA 119.8 . . ?
C9DA C0EA C3DA 120.3(3) . . ?
C9DA C0EA H0EA 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.581
_oxdiff_exptl_absorpt_empirical_full_min 0.590



# start Validation Reply Form
_vrf_PLAT910_exp_6881            
;
RESPONSE:  These low angle reflections are probably missing due to the beam stop.                                                            
;

# end Validation Reply Form                                                        
####################################################################### 
# 
# 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_190520c
_database_code_depnum_ccdc_archive 'CCDC 2250234'
loop_
_audit_author_name
_audit_author_address
'Geng-Geng Luo'
;Huaqiao University
China
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2023-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H46 Ag4 N10'
_chemical_formula_sum            'C70 H46 Ag4 N10'
_chemical_formula_weight         1458.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         AgCN
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.4174(2)
_cell_length_b                   17.4174(2)
_cell_length_c                   18.9309(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5742.99(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      76.0490
_cell_measurement_theta_min      3.3640
_shelx_estimated_absorpt_T_max   0.400
_shelx_estimated_absorpt_T_min   0.238
_exptl_absorpt_coefficient_mu    11.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18744
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.493
_diffrn_reflns_theta_min         3.448
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -72.00   1.00    0.15    --  -48.20-123.00  26.00   26
  2  ω    -39.00  -9.00   1.00    0.15    --  -48.20 123.00 107.00   30
  3  ω    -90.00 -65.00   1.00    0.15    --  -48.20 150.00 -89.00   25
  4  ω   -116.00 -53.00   1.00    0.15    --  -48.20-150.00-135.00   63
  5  ω     46.00  71.00   1.00    0.15    --   48.20-123.00  26.00   25
  6  ω     45.00  96.00   1.00    0.15    --   48.20-150.00-135.00   51
  7  ω   -140.00-115.00   1.00    0.50    --  -86.25-123.00  26.00   25
  8  ω    -90.00 -65.00   1.00    0.50    --  -86.25 150.00 -89.00   25
  9  ω   -128.00-103.00   1.00    0.50    --  -86.25-150.00-135.00   25
 10  ω    -47.00 -22.00   1.00    0.50    --  -86.25 123.00 107.00   25
 11  ω     37.00 114.00   1.00    0.50    --  106.49-123.00  26.00   77
 12  ω     99.00 125.00   1.00    0.50    --  106.49 123.00 107.00   26
 13  ω     50.00 133.00   1.00    0.50    --  106.49-150.00-135.00   83
 14  ω   -120.00 -25.00   1.00    0.15    --  -48.20 -77.00 120.00   95
 15  ω     37.00 129.00   1.00    0.50    --  106.49 -77.00   0.00   92
 16  ω     94.00 177.00   1.00    0.50    --  106.49  19.00 120.00   83
 17  ω     32.00 119.00   1.00    0.50    --  106.49 -19.00-180.00   87
 18  ω     36.00 120.00   1.00    0.50    --  106.49 -38.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0465428000
_diffrn_orient_matrix_UB_12      0.0340477000
_diffrn_orient_matrix_UB_13      0.0618021000
_diffrn_orient_matrix_UB_21      -0.0271924000
_diffrn_orient_matrix_UB_22      0.0811466000
_diffrn_orient_matrix_UB_23      -0.0205024000
_diffrn_orient_matrix_UB_31      -0.0701200000
_diffrn_orient_matrix_UB_32      -0.0087758000
_diffrn_orient_matrix_UB_33      0.0488387000
_diffrn_oxdiff_ac3_digest_frames 
;
01c53ed8e98d0d6ddee275383e536e4f9b0094716df
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2694
_reflns_number_total             2969
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_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         0.489
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0259P)²+20.7506P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0718
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C20(H20), C4(H4), C5(H5), C21(H21), C14(H14), C6(H6),
 C15(H15), C18(H18), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.57903(2) 0.21433(2) 0.31817(2) 0.02911(9) Uani 1 1 d . . . . .
N2 N 0.54488(14) 0.07468(14) 0.42697(13) 0.0287(5) Uani 1 1 d . . . . .
N22 N 0.5000 0.2500 0.20420(19) 0.0297(7) Uani 1 2 d S T P . .
N12 N 0.51589(13) 0.11630(14) 0.28028(13) 0.0265(5) Uani 1 1 d . . . . .
C3 C 0.54586(17) 0.02282(17) 0.37371(16) 0.0295(6) Uani 1 1 d . . . . .
C7 C 0.58161(17) 0.05796(17) 0.48697(17) 0.0326(6) Uani 1 1 d . . . . .
H7 H 0.5805 0.0938 0.5233 0.039 Uiso 1 1 calc R . . . .
C9 C 0.47804(19) -0.00521(18) 0.25643(18) 0.0355(7) Uani 1 1 d . . . . .
H9 H 0.4692 -0.0576 0.2617 0.043 Uiso 1 1 calc R . . . .
C8 C 0.51174(17) 0.04360(17) 0.30637(16) 0.0294(6) Uani 1 1 d . . . . .
C11 C 0.48568(16) 0.11452(17) 0.21324(16) 0.0296(6) Uani 1 1 d . . . . .
C19 C 0.49179(16) 0.18324(19) 0.16891(17) 0.0313(6) Uani 1 1 d . . . . .
C10 C 0.46005(18) 0.03932(19) 0.19711(17) 0.0349(7) Uani 1 1 d . . . . .
C20 C 0.49297(19) 0.1815(2) 0.09495(17) 0.0382(7) Uani 1 1 d . . . . .
H20 H 0.4891 0.1352 0.0707 0.046 Uiso 1 1 calc R . . . .
C4 C 0.5827(2) -0.04787(17) 0.38286(18) 0.0365(7) Uani 1 1 d . . . . .
H4 H 0.5810 -0.0844 0.3471 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6214(2) -0.06358(18) 0.44461(18) 0.0375(7) Uani 1 1 d . . . . .
H5 H 0.6473 -0.1099 0.4502 0.045 Uiso 1 1 calc R . . . .
C21 C 0.5000 0.2500 0.0589(2) 0.0417(11) Uani 1 2 d S T P . .
H21 H 0.5000 0.2500 0.0097 0.050 Uiso 1 2 calc RS T P . .
C14 C 0.35941(19) 0.0556(2) 0.10276(19) 0.0406(8) Uani 1 1 d . . . . .
H14 H 0.3512 0.1057 0.1179 0.049 Uiso 1 1 calc R . . . .
C13 C 0.4156(2) 0.0114(2) 0.13606(19) 0.0412(8) Uani 1 1 d . . . . .
C6 C 0.62127(19) -0.00980(18) 0.49801(18) 0.0361(7) Uani 1 1 d . . . . .
H6 H 0.6471 -0.0188 0.5402 0.043 Uiso 1 1 calc R . . . .
C15 C 0.3155(2) 0.0267(3) 0.0478(2) 0.0545(10) Uani 1 1 d . . . . .
H15 H 0.2794 0.0577 0.0256 0.065 Uiso 1 1 calc R . . . .
C18 C 0.4259(3) -0.0642(2) 0.1122(2) 0.0607(11) Uani 1 1 d . . . . .
H18 H 0.4634 -0.0948 0.1327 0.073 Uiso 1 1 calc R . . . .
C16 C 0.3255(3) -0.0486(3) 0.0260(3) 0.0698(14) Uani 1 1 d . . . . .
H16 H 0.2955 -0.0689 -0.0101 0.084 Uiso 1 1 calc R . . . .
C17 C 0.3810(3) -0.0934(3) 0.0587(3) 0.0730(15) Uani 1 1 d . . . . .
H17 H 0.3880 -0.1440 0.0443 0.088 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 Ag1 3.0206(4) 6_554 ?
Ag1 Ag1 3.0319(4) 11_666 ?
Ag1 Ag1 3.0319(4) 16_656 ?
Ag1 N2 2.188(2) 16_656 ?
Ag1 N22 2.634(3) . ?
Ag1 N12 2.154(2) . ?
N2 Ag1 2.188(2) 11_666 ?
N2 C3 1.354(4) . ?
N2 C7 1.336(4) . ?
N22 Ag1 2.634(3) 6_554 ?
N22 C19 1.349(4) 6_554 ?
N22 C19 1.349(4) . ?
N12 C8 1.361(4) . ?
N12 C11 1.374(4) . ?
C3 C8 1.452(4) . ?
C3 C4 1.399(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.400(4) . ?
C9 C10 1.400(5) . ?
C11 C19 1.466(4) . ?
C11 C10 1.417(4) . ?
C19 C20 1.401(4) . ?
C10 C13 1.473(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(5) . ?
C21 C20 1.380(4) 6_554 ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.396(5) . ?
C14 C15 1.386(5) . ?
C13 C18 1.403(5) . ?
C6 H6 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.387(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(7) . ?
C17 H17 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
Ag1 Ag1 Ag1 59.753(8) 11_666 16_656 ?
Ag1 Ag1 Ag1 60.124(4) 6_554 16_656 ?
Ag1 Ag1 Ag1 60.125(4) 6_554 11_666 ?
N2 Ag1 Ag1 74.85(7) 16_656 16_656 ?
N2 Ag1 Ag1 115.77(6) 16_656 6_554 ?
N2 Ag1 Ag1 129.41(7) 16_656 11_666 ?
N2 Ag1 N22 106.49(7) 16_656 . ?
N22 Ag1 Ag1 107.20(4) . 16_656 ?
N22 Ag1 Ag1 107.20(4) . 11_666 ?
N22 Ag1 Ag1 55.01(4) . 6_554 ?
N12 Ag1 Ag1 72.69(6) . 11_666 ?
N12 Ag1 Ag1 81.99(6) . 6_554 ?
N12 Ag1 Ag1 129.16(6) . 16_656 ?
N12 Ag1 N2 155.99(9) . 16_656 ?
N12 Ag1 N22 69.35(7) . . ?
C3 N2 Ag1 123.4(2) . 11_666 ?
C7 N2 Ag1 116.00(19) . 11_666 ?
C7 N2 C3 118.8(3) . . ?
Ag1 N22 Ag1 69.99(9) 6_554 . ?
C19 N22 Ag1 104.94(16) . . ?
C19 N22 Ag1 123.63(16) 6_554 . ?
C19 N22 Ag1 123.63(16) . 6_554 ?
C19 N22 Ag1 104.94(16) 6_554 6_554 ?
C19 N22 C19 120.6(4) 6_554 . ?
C8 N12 Ag1 130.1(2) . . ?
C8 N12 C11 107.1(2) . . ?
C11 N12 Ag1 121.40(19) . . ?
N2 C3 C8 118.8(3) . . ?
N2 C3 C4 120.0(3) . . ?
C4 C3 C8 121.0(3) . . ?
N2 C7 H7 118.2 . . ?
N2 C7 C6 123.6(3) . . ?
C6 C7 H7 118.2 . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
C10 C9 C8 107.4(3) . . ?
N12 C8 C3 121.9(3) . . ?
N12 C8 C9 110.0(3) . . ?
C9 C8 C3 127.8(3) . . ?
N12 C11 C19 118.8(3) . . ?
N12 C11 C10 109.9(3) . . ?
C10 C11 C19 130.9(3) . . ?
N22 C19 C11 115.4(3) . . ?
N22 C19 C20 120.8(3) . . ?
C20 C19 C11 123.8(3) . . ?
C9 C10 C11 105.6(3) . . ?
C9 C10 C13 124.3(3) . . ?
C11 C10 C13 129.8(3) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 H20 120.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C20 C21 C20 120.7(4) 6_554 . ?
C20 C21 H21 119.7 . . ?
C20 C21 H21 119.7 6_554 . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C15 C14 C13 121.8(3) . . ?
C14 C13 C10 122.7(3) . . ?
C14 C13 C18 117.4(3) . . ?
C18 C13 C10 119.7(3) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 C7 118.0(3) . . ?
C5 C6 H6 121.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18 119.6 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?

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 N2 C3 C8 21.1(4) 11_666 . . . ?
Ag1 N2 C3 C4 -162.0(2) 11_666 . . . ?
Ag1 N2 C7 C6 165.6(2) 11_666 . . . ?
Ag1 N22 C19 C11 -42.9(3) 6_554 . . . ?
Ag1 N22 C19 C11 32.8(2) . . . . ?
Ag1 N22 C19 C20 140.0(2) 6_554 . . . ?
Ag1 N22 C19 C20 -144.3(3) . . . . ?
Ag1 N12 C8 C3 7.5(4) . . . . ?
Ag1 N12 C8 C9 -166.7(2) . . . . ?
Ag1 N12 C11 C19 -4.7(4) . . . . ?
Ag1 N12 C11 C10 169.04(19) . . . . ?
N2 C3 C8 N12 35.6(4) . . . . ?
N2 C3 C8 C9 -151.3(3) . . . . ?
N2 C3 C4 C5 -3.3(5) . . . . ?
N2 C7 C6 C5 -1.4(5) . . . . ?
N22 C19 C20 C21 -2.2(4) . . . . ?
N12 C11 C19 N22 -23.8(4) . . . . ?
N12 C11 C19 C20 153.2(3) . . . . ?
N12 C11 C10 C9 -1.7(3) . . . . ?
N12 C11 C10 C13 171.7(3) . . . . ?
C3 N2 C7 C6 0.2(5) . . . . ?
C3 C4 C5 C6 2.1(5) . . . . ?
C7 N2 C3 C8 -174.7(3) . . . . ?
C7 N2 C3 C4 2.1(4) . . . . ?
C9 C10 C13 C14 138.4(4) . . . . ?
C9 C10 C13 C18 -37.5(5) . . . . ?
C8 N12 C11 C19 -172.3(3) . . . . ?
C8 N12 C11 C10 1.5(3) . . . . ?
C8 C3 C4 C5 173.4(3) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
C8 C9 C10 C13 -172.6(3) . . . . ?
C11 N12 C8 C3 173.6(3) . . . . ?
C11 N12 C8 C9 -0.6(3) . . . . ?
C11 C19 C20 C21 -179.1(2) . . . . ?
C11 C10 C13 C14 -33.9(6) . . . . ?
C11 C10 C13 C18 150.2(4) . . . . ?
C19 N22 C19 C11 178.3(3) 6_554 . . . ?
C19 N22 C19 C20 1.1(2) 6_554 . . . ?
C19 C11 C10 C9 171.0(3) . . . . ?
C19 C11 C10 C13 -15.6(6) . . . . ?
C19 C20 C21 C20 1.1(2) . . . 6_554 ?
C10 C9 C8 N12 -0.5(4) . . . . ?
C10 C9 C8 C3 -174.3(3) . . . . ?
C10 C11 C19 N22 164.0(3) . . . . ?
C10 C11 C19 C20 -19.0(5) . . . . ?
C10 C13 C18 C17 175.1(4) . . . . ?
C4 C3 C8 N12 -141.2(3) . . . . ?
C4 C3 C8 C9 31.9(5) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C14 C13 C18 C17 -1.0(7) . . . . ?
C14 C15 C16 C17 -1.5(8) . . . . ?
C13 C14 C15 C16 1.8(7) . . . . ?
C13 C18 C17 C16 1.3(9) . . . . ?
C15 C14 C13 C10 -176.5(4) . . . . ?
C15 C14 C13 C18 -0.5(6) . . . . ?
C15 C16 C17 C18 0.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.589
_oxdiff_exptl_absorpt_empirical_full_min 0.685
