# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_11_a
_database_code_depnum_ccdc_archive 'CCDC 2333129'
loop_
_audit_author_name
_audit_author_address
'Gengxin Wu'
;Jilin University
China
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-02-15
_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         '0.05(C50 H40 Cu2 I2 N4)'
_chemical_formula_sum            'C2.33 H1.86 Cu0.09 I0.09 N0.19'
_chemical_formula_weight         50.13
_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 0.0148 0.0070 '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'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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                   9.4863(7)
_cell_length_b                   14.7718(11)
_cell_length_c                   15.7131(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.323(3)
_cell_angle_gamma                90
_cell_volume                     2159.0(3)
_cell_formula_units_Z            43
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    150
_cell_measurement_theta_max      57.04
_cell_measurement_theta_min      3.61
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    13.054
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4320
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.5751.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20172
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.089
_diffrn_reflns_theta_min         3.606
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3953
_reflns_number_total             4409
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.085
_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)+(0.0364P)²+1.7377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T)
2.b Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00P(H00H,H00I,H00K)
;
_atom_sites_solution_hydrogens   geom
_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
I001 I 0.10151(2) 0.62855(2) 0.07198(2) 0.02100(8) Uani 1 1 d . . . . .
Cu00 Cu -0.08608(5) 0.49117(3) 0.05979(3) 0.02149(12) Uani 1 1 d . . . . .
N003 N 0.7261(3) 0.56177(16) 1.02621(15) 0.0195(5) Uani 1 1 d . . . . .
N004 N -0.0182(3) 0.41607(16) 0.16798(15) 0.0205(5) Uani 1 1 d . . . . .
C005 C 0.3894(3) 0.42418(18) 0.62915(17) 0.0166(6) Uani 1 1 d . . . . .
C006 C 0.4515(3) 0.59303(19) 0.82099(18) 0.0180(6) Uani 1 1 d . . . . .
C007 C 0.4683(3) 0.6543(2) 0.97313(19) 0.0221(6) Uani 1 1 d . . . . .
H007 H 0.379026 0.684862 0.956050 0.027 Uiso 1 1 calc R . . . .
C008 C 0.2874(3) 0.45870(18) 0.54834(17) 0.0159(5) Uani 1 1 d . . . . .
C009 C 0.5445(4) 0.6607(2) 1.05785(19) 0.0249(7) Uani 1 1 d . . . . .
H009 H 0.509543 0.697142 1.099046 0.030 Uiso 1 1 calc R . . . .
C00A C 0.3086(3) 0.57625(19) 0.64877(17) 0.0179(6) Uani 1 1 d . . . . .
C00B C 0.3936(3) 0.50488(18) 0.68979(18) 0.0171(6) Uani 1 1 d . . . . .
C00C C 0.2423(3) 0.54724(19) 0.56080(17) 0.0169(6) Uani 1 1 d . . . . .
C00D C 0.6540(3) 0.55840(19) 0.94347(18) 0.0205(6) Uani 1 1 d . . . . .
H00D H 0.694252 0.523739 0.903220 0.025 Uiso 1 1 calc R . . . .
C00E C 0.2386(3) 0.41451(18) 0.47084(17) 0.0174(6) Uani 1 1 d . . . . .
H00E H 0.270967 0.354907 0.462528 0.021 Uiso 1 1 calc R . . . .
C00F C 0.4650(3) 0.51311(18) 0.77513(18) 0.0179(6) Uani 1 1 d . . . . .
H00F H 0.522837 0.464826 0.802519 0.022 Uiso 1 1 calc R . . . .
C00G C 0.1464(3) 0.59129(19) 0.49499(18) 0.0189(6) Uani 1 1 d . . . . .
H00G H 0.116060 0.651467 0.502870 0.023 Uiso 1 1 calc R . . . .
C00H C 0.1415(3) 0.45723(19) 0.40437(17) 0.0174(6) Uani 1 1 d . . . . .
C00I C 0.5391(3) 0.4044(2) 0.61062(19) 0.0218(6) Uani 1 1 d . . . . .
H00A H 0.532912 0.354225 0.569229 0.033 Uiso 1 1 calc GR . . . .
H00B H 0.604360 0.387839 0.664792 0.033 Uiso 1 1 calc GR . . . .
H00C H 0.575767 0.458407 0.586002 0.033 Uiso 1 1 calc GR . . . .
C00J C 0.0963(3) 0.54554(19) 0.41794(18) 0.0194(6) Uani 1 1 d . . . . .
H00J H 0.029872 0.574730 0.373264 0.023 Uiso 1 1 calc R . . . .
C00K C 0.5244(3) 0.60245(19) 0.91322(18) 0.0183(6) Uani 1 1 d . . . . .
C00L C 0.0716(3) 0.31470(19) 0.31835(19) 0.0215(6) Uani 1 1 d . . . . .
H00L H 0.101464 0.279372 0.369212 0.026 Uiso 1 1 calc R . . . .
C00M C 0.0849(3) 0.40906(19) 0.32180(18) 0.0189(6) Uani 1 1 d . . . . .
C00N C 0.6715(4) 0.6135(2) 1.08145(19) 0.0232(6) Uani 1 1 d . . . . .
H00N H 0.722529 0.618008 1.139699 0.028 Uiso 1 1 calc R . . . .
C00O C 0.3675(3) 0.6637(2) 0.77842(19) 0.0211(6) Uani 1 1 d . . . . .
H00O H 0.358748 0.718178 0.809133 0.025 Uiso 1 1 calc R . . . .
C00P C 0.3280(3) 0.33954(19) 0.66575(19) 0.0220(6) Uani 1 1 d . . . . .
H00H H 0.234600 0.354097 0.680039 0.033 Uiso 1 1 calc GR . . . .
H00I H 0.394331 0.319455 0.718245 0.033 Uiso 1 1 calc GR . . . .
H00K H 0.316033 0.291136 0.622271 0.033 Uiso 1 1 calc GR . . . .
C00Q C -0.0289(3) 0.3254(2) 0.16729(19) 0.0232(6) Uani 1 1 d . . . . .
H00Q H -0.068074 0.295864 0.114224 0.028 Uiso 1 1 calc R . . . .
C00R C 0.0398(3) 0.45602(19) 0.24402(18) 0.0196(6) Uani 1 1 d . . . . .
H00R H 0.050636 0.519965 0.244730 0.023 Uiso 1 1 calc R . . . .
C00S C 0.0149(3) 0.2737(2) 0.24077(19) 0.0238(6) Uani 1 1 d . . . . .
H00S H 0.005900 0.209640 0.237706 0.029 Uiso 1 1 calc R . . . .
C00T C 0.2968(3) 0.65635(19) 0.69282(19) 0.0202(6) Uani 1 1 d . . . . .
H00T H 0.241258 0.705258 0.664779 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
I001 Cu00 2.6810(5) . ?
I001 Cu00 2.7050(5) 3_565 ?
Cu00 Cu00 2.7333(9) 3_565 ?
Cu00 N003 2.042(2) 1_454 ?
Cu00 N004 2.026(2) . ?
N003 C00D 1.346(4) . ?
N003 C00N 1.335(4) . ?
N004 C00Q 1.343(4) . ?
N004 C00R 1.349(4) . ?
C005 C008 1.525(4) . ?
C005 C00B 1.522(4) . ?
C005 C00I 1.533(4) . ?
C005 C00P 1.538(4) . ?
C006 C00F 1.402(4) . ?
C006 C00K 1.485(4) . ?
C006 C00O 1.401(4) . ?
C007 C009 1.388(4) . ?
C007 C00K 1.398(4) . ?
C008 C00C 1.402(4) . ?
C008 C00E 1.379(4) . ?
C009 C00N 1.379(5) . ?
C00A C00B 1.405(4) . ?
C00A C00C 1.466(4) . ?
C00A C00T 1.386(4) . ?
C00B C00F 1.384(4) . ?
C00C C00G 1.397(4) . ?
C00D C00K 1.390(4) . ?
C00E C00H 1.400(4) . ?
C00G C00J 1.386(4) . ?
C00H C00J 1.402(4) . ?
C00H C00M 1.485(4) . ?
C00L C00M 1.400(4) . ?
C00L C00S 1.373(4) . ?
C00M C00R 1.397(4) . ?
C00O C00T 1.384(4) . ?
C00Q C00S 1.379(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
Cu00 I001 Cu00 60.990(17) . 3_565 ?
I001 Cu00 I001 119.009(17) . 3_565 ?
I001 Cu00 Cu00 59.938(16) . 3_565 ?
I001 Cu00 Cu00 59.070(16) 3_565 3_565 ?
N003 Cu00 I001 99.50(7) 1_454 . ?
N003 Cu00 I001 102.87(7) 1_454 3_565 ?
N003 Cu00 Cu00 112.48(7) 1_454 3_565 ?
N004 Cu00 I001 104.17(7) . 3_565 ?
N004 Cu00 I001 104.91(7) . . ?
N004 Cu00 Cu00 119.64(7) . 3_565 ?
N004 Cu00 N003 127.87(10) . 1_454 ?
C00D N003 Cu00 118.87(19) . 1_656 ?
C00N N003 Cu00 123.7(2) . 1_656 ?
C00N N003 C00D 117.4(3) . . ?
C00Q N004 Cu00 121.88(19) . . ?
C00Q N004 C00R 117.4(2) . . ?
C00R N004 Cu00 120.71(19) . . ?
C008 C005 C00I 111.5(2) . . ?
C008 C005 C00P 111.0(2) . . ?
C00B C005 C008 101.2(2) . . ?
C00B C005 C00I 110.9(2) . . ?
C00B C005 C00P 111.6(2) . . ?
C00I C005 C00P 110.4(2) . . ?
C00F C006 C00K 120.6(2) . . ?
C00O C006 C00F 118.9(3) . . ?
C00O C006 C00K 120.6(3) . . ?
C009 C007 C00K 119.2(3) . . ?
C00C C008 C005 110.9(2) . . ?
C00E C008 C005 128.7(2) . . ?
C00E C008 C00C 120.4(2) . . ?
C00N C009 C007 119.1(3) . . ?
C00B C00A C00C 108.4(2) . . ?
C00T C00A C00B 120.5(3) . . ?
C00T C00A C00C 131.2(3) . . ?
C00A C00B C005 111.0(2) . . ?
C00F C00B C005 128.6(2) . . ?
C00F C00B C00A 120.4(3) . . ?
C008 C00C C00A 108.5(2) . . ?
C00G C00C C008 120.2(2) . . ?
C00G C00C C00A 131.2(3) . . ?
N003 C00D C00K 124.1(3) . . ?
C008 C00E C00H 120.2(3) . . ?
C00B C00F C006 119.7(3) . . ?
C00J C00G C00C 118.8(3) . . ?
C00E C00H C00J 118.8(2) . . ?
C00E C00H C00M 120.5(2) . . ?
C00J C00H C00M 120.7(2) . . ?
C00G C00J C00H 121.6(3) . . ?
C007 C00K C006 122.8(3) . . ?
C00D C00K C006 120.1(3) . . ?
C00D C00K C007 117.1(3) . . ?
C00S C00L C00M 119.4(3) . . ?
C00L C00M C00H 121.7(2) . . ?
C00R C00M C00H 121.5(3) . . ?
C00R C00M C00L 116.8(3) . . ?
N003 C00N C009 123.0(3) . . ?
C00T C00O C006 121.8(3) . . ?
N004 C00Q C00S 122.4(3) . . ?
N004 C00R C00M 124.0(3) . . ?
C00L C00S C00Q 120.0(3) . . ?
C00O C00T C00A 118.8(3) . . ?


_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_11_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2333130'
loop_
_audit_author_name
_audit_author_address
'Gengxin Wu'
;Jilin University
China
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_audit_creation_date             2022-09-06
_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         '0.05(C50 H40 Ag2 N4), 0.1(N O3)'
_chemical_formula_sum            'C2.38 H1.90 Ag0.10 N0.29 O0.29'
_chemical_formula_weight         49.36
_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 0.0148 0.0070 '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 0.0963 3.3588 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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/n 1'
_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                   8.9941(7)
_cell_length_b                   16.8525(14)
_cell_length_c                   14.0933(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.638(3)
_cell_angle_gamma                90
_cell_volume                     2099.5(3)
_cell_formula_units_Z            42
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    150
_cell_measurement_theta_max      57.30
_cell_measurement_theta_min      3.59
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    5.332
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1384 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.7185.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.301
_diffrn_reflns_theta_min         3.594
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3952
_reflns_number_total             4312
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.065
_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)+(0.0339P)²+0.8062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00F(H00F), C00H(H00H), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U)
2.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C00W(H00E,H00G,H00I)
;
_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
Ag01 Ag 0.39690(2) 0.98500(2) 0.40314(2) 0.02463(7) Uani 1 1 d . . . . .
N002 N 0.27795(17) 0.88359(10) 0.44448(12) 0.0228(3) Uani 1 1 d . . . . .
N003 N 0.52233(16) 0.07205(10) 0.33843(11) 0.0217(3) Uani 1 1 d . . . . .
O004 O 0.37367(17) 1.13270(11) 0.63351(12) 0.0423(4) Uani 1 1 d . . . . .
N005 N 0.30049(18) 1.14288(11) 0.55043(13) 0.0285(4) Uani 1 1 d . . . . .
O006 O 0.27752(19) 1.21118(10) 0.51837(14) 0.0478(4) Uani 1 1 d . . . . .
O007 O 0.2494(2) 1.08430(11) 0.50041(14) 0.0509(5) Uani 1 1 d . . . . .
C008 C 0.2793(2) 0.52554(11) 0.37321(14) 0.0199(4) Uani 1 1 d . . . . .
C009 C 0.3877(2) 0.60233(11) 0.25710(13) 0.0210(4) Uani 1 1 d . . . . .
H009 H 0.437588 0.604710 0.203326 0.025 Uiso 1 1 calc R . . . .
C00A C 0.3623(2) 0.52971(11) 0.29832(13) 0.0186(4) Uani 1 1 d . . . . .
C00B C 0.56397(19) 0.20802(12) 0.29522(13) 0.0203(4) Uani 1 1 d . . . . .
C00C C 0.42154(19) 0.45063(11) 0.28399(13) 0.0198(4) Uani 1 1 d . . . . .
C00D C 0.3393(2) 0.67079(11) 0.29560(14) 0.0218(4) Uani 1 1 d . . . . .
H00D H 0.356352 0.720512 0.267698 0.026 Uiso 1 1 calc R . . . .
C00E C 0.26512(19) 0.66869(11) 0.37550(13) 0.0207(4) Uani 1 1 d . . . . .
C00F C 0.48926(19) 0.14941(11) 0.33923(13) 0.0206(4) Uani 1 1 d . . . . .
H00F H 0.410496 0.165588 0.371528 0.025 Uiso 1 1 calc R . . . .
C00G C 0.51699(19) 0.29219(11) 0.29499(13) 0.0199(4) Uani 1 1 d . . . . .
C00H C 0.3077(2) 0.81249(11) 0.40959(14) 0.0217(4) Uani 1 1 d . . . . .
H00H H 0.389508 0.808898 0.375698 0.026 Uiso 1 1 calc R . . . .
C00I C 0.2653(2) 0.43963(11) 0.40506(13) 0.0202(4) Uani 1 1 d . . . . .
C00J C 0.37054(19) 0.39774(11) 0.34795(13) 0.0192(4) Uani 1 1 d . . . . .
C00K C 0.2319(2) 0.59450(12) 0.41196(13) 0.0216(4) Uani 1 1 d . . . . .
H00K H 0.176881 0.591639 0.463266 0.026 Uiso 1 1 calc R . . . .
C00L C 0.41711(19) 0.31960(11) 0.35395(13) 0.0206(4) Uani 1 1 d . . . . .
H00L H 0.382005 0.284418 0.397658 0.025 Uiso 1 1 calc R . . . .
C00M C 0.5212(2) 0.42467(12) 0.22603(13) 0.0215(4) Uani 1 1 d . . . . .
H00M H 0.556904 0.460193 0.182932 0.026 Uiso 1 1 calc R . . . .
C00N C 0.6335(2) 0.04800(12) 0.29245(14) 0.0238(4) Uani 1 1 d . . . . .
H00N H 0.657438 -0.006850 0.291293 0.029 Uiso 1 1 calc R . . . .
C00O C 0.2265(2) 0.74345(12) 0.41976(13) 0.0217(4) Uani 1 1 d . . . . .
C00P C 0.5676(2) 0.34610(12) 0.23214(14) 0.0230(4) Uani 1 1 d . . . . .
H00P H 0.635642 0.328257 0.192569 0.028 Uiso 1 1 calc R . . . .
C00Q C 0.1650(2) 0.88854(12) 0.49524(14) 0.0243(4) Uani 1 1 d . . . . .
H00Q H 0.142460 0.938500 0.520420 0.029 Uiso 1 1 calc R . . . .
C00R C 0.7129(2) 0.10156(12) 0.24716(14) 0.0253(4) Uani 1 1 d . . . . .
H00R H 0.790604 0.083456 0.215044 0.030 Uiso 1 1 calc R . . . .
C00S C 0.1101(2) 0.75046(12) 0.47313(14) 0.0249(4) Uani 1 1 d . . . . .
H00S H 0.051200 0.705385 0.482776 0.030 Uiso 1 1 calc R . . . .
C00T C 0.6796(2) 0.18149(12) 0.24846(14) 0.0235(4) Uani 1 1 d . . . . .
H00T H 0.734950 0.218468 0.217755 0.028 Uiso 1 1 calc R . . . .
C00U C 0.0811(2) 0.82291(12) 0.51160(14) 0.0254(4) Uani 1 1 d . . . . .
H00U H 0.004012 0.827637 0.549114 0.030 Uiso 1 1 calc R . . . .
C00V C 0.3127(2) 0.42829(13) 0.51412(14) 0.0286(4) Uani 1 1 d . . . . .
H00A H 0.417109 0.446636 0.534763 0.043 Uiso 1 1 calc GR . . . .
H00B H 0.306097 0.371947 0.530018 0.043 Uiso 1 1 calc GR . . . .
H00C H 0.245459 0.459029 0.547460 0.043 Uiso 1 1 calc GR . . . .
C00W C 0.1022(2) 0.40917(13) 0.37199(16) 0.0280(4) Uani 1 1 d . . . . .
H00E H 0.033219 0.439628 0.404342 0.042 Uiso 1 1 calc GR . . . .
H00G H 0.097081 0.352910 0.388692 0.042 Uiso 1 1 calc GR . . . .
H00I H 0.072622 0.415623 0.301935 0.042 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
Ag01 Ag01 3.0462(4) 3_676 ?
Ag01 N002 2.1529(16) . ?
Ag01 N003 2.1531(16) 1_565 ?
N002 C00H 1.341(3) . ?
N002 C00Q 1.349(2) . ?
N003 C00F 1.338(2) . ?
N003 C00N 1.350(2) . ?
O004 N005 1.245(2) . ?
N005 O006 1.240(2) . ?
N005 O007 1.250(3) . ?
C008 C00A 1.403(2) . ?
C008 C00I 1.528(3) . ?
C008 C00K 1.384(3) . ?
C009 C00A 1.392(3) . ?
C009 C00D 1.379(3) . ?
C00A C00C 1.463(3) . ?
C00B C00F 1.402(3) . ?
C00B C00G 1.480(3) . ?
C00B C00T 1.403(2) . ?
C00C C00J 1.404(2) . ?
C00C C00M 1.390(2) . ?
C00D C00E 1.412(2) . ?
C00E C00K 1.405(3) . ?
C00E C00O 1.475(3) . ?
C00G C00L 1.409(2) . ?
C00G C00P 1.402(3) . ?
C00H C00O 1.395(3) . ?
C00I C00J 1.524(2) . ?
C00I C00V 1.529(3) . ?
C00I C00W 1.543(3) . ?
C00J C00L 1.380(3) . ?
C00M C00P 1.386(3) . ?
C00N C00R 1.379(3) . ?
C00O C00S 1.403(2) . ?
C00Q C00U 1.382(3) . ?
C00R C00T 1.381(3) . ?
C00S C00U 1.380(3) . ?

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
N002 Ag01 Ag01 98.04(4) . 3_676 ?
N002 Ag01 N003 168.77(6) . 1_565 ?
N003 Ag01 Ag01 89.23(4) 1_565 3_676 ?
C00H N002 Ag01 117.85(12) . . ?
C00H N002 C00Q 118.08(17) . . ?
C00Q N002 Ag01 123.72(13) . . ?
C00F N003 Ag01 121.72(12) . 1_545 ?
C00F N003 C00N 118.81(16) . . ?
C00N N003 Ag01 119.42(13) . 1_545 ?
O004 N005 O007 119.80(19) . . ?
O006 N005 O004 119.6(2) . . ?
O006 N005 O007 120.6(2) . . ?
C00A C008 C00I 110.65(16) . . ?
C00K C008 C00A 120.02(17) . . ?
C00K C008 C00I 129.16(16) . . ?
C00D C009 C00A 118.91(16) . . ?
C008 C00A C00C 108.44(16) . . ?
C009 C00A C008 120.62(17) . . ?
C009 C00A C00C 130.66(17) . . ?
C00F C00B C00G 121.08(15) . . ?
C00F C00B C00T 116.14(17) . . ?
C00T C00B C00G 122.72(17) . . ?
C00J C00C C00A 108.62(16) . . ?
C00M C00C C00A 131.18(17) . . ?
C00M C00C C00J 120.01(18) . . ?
C009 C00D C00E 121.53(17) . . ?
C00D C00E C00O 119.90(17) . . ?
C00K C00E C00D 118.55(17) . . ?
C00K C00E C00O 121.54(16) . . ?
N003 C00F C00B 123.88(16) . . ?
C00L C00G C00B 121.71(16) . . ?
C00P C00G C00B 119.78(16) . . ?
C00P C00G C00L 118.46(17) . . ?
N002 C00H C00O 124.33(16) . . ?
C008 C00I C00V 113.00(16) . . ?
C008 C00I C00W 110.61(15) . . ?
C00J C00I C008 101.00(14) . . ?
C00J C00I C00V 112.80(15) . . ?
C00J C00I C00W 109.57(16) . . ?
C00V C00I C00W 109.60(15) . . ?
C00C C00J C00I 110.70(16) . . ?
C00L C00J C00C 120.93(16) . . ?
C00L C00J C00I 128.37(16) . . ?
C008 C00K C00E 120.09(16) . . ?
C00J C00L C00G 119.74(16) . . ?
C00P C00M C00C 118.91(17) . . ?
N003 C00N C00R 121.25(18) . . ?
C00H C00O C00E 120.03(16) . . ?
C00H C00O C00S 116.21(18) . . ?
C00S C00O C00E 123.76(17) . . ?
C00M C00P C00G 121.96(16) . . ?
N002 C00Q C00U 121.79(18) . . ?
C00N C00R C00T 120.01(17) . . ?
C00U C00S C00O 119.92(18) . . ?
C00R C00T C00B 119.90(17) . . ?
C00S C00U C00Q 119.62(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
