# 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_csp-ag-al1
_database_code_depnum_ccdc_archive 'CCDC 2232715'
loop_
_audit_author_name
_audit_author_address
'Chandra Sekhar Purohit'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2022-12-25 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C38 H44 Ag2 N4 O6, 2(N O3), 0.5(C6), [+ solvents]'
_chemical_formula_sum            'C41 H44 Ag2 N6 O12'
_chemical_formula_weight         1028.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H44 Ag2 N6 O12 '
_chemical_oxdiff_usercomment     'COLOURLESS BLOCKS'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.72690(10)
_cell_length_b                   12.04360(10)
_cell_length_c                   13.6225(2)
_cell_angle_alpha                72.7500(10)
_cell_angle_beta                 87.4870(10)
_cell_angle_gamma                74.1000(10)
_cell_volume                     1163.40(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    50129
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.8790
_cell_measurement_theta_min      3.5440
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99131
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.571
_diffrn_reflns_theta_min         3.460
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9422
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  88.00   0.50    3.00    --   24.78  72.00  -6.00  164
  2  ω    -39.00  44.00   0.50    3.00    --   24.78 -72.00-136.00  166
  3  ω    -45.00  38.00   0.50    3.00    --  -25.72  72.00  -6.00  166
  4  ω    -89.00  -6.00   0.50    3.00    --  -25.72 -72.00-136.00  166
  5  ω      7.00  88.00   0.50    3.00    --   24.78  68.00 100.93  162
  6  ω    -42.00  28.00   0.50    3.00    --   24.78 -37.00  30.00  140
  7  ω    -42.00  28.00   0.50    3.00    --   24.78 -37.00-120.00  140
  8  ω     19.00  94.00   0.50    3.00    --   24.78  19.00-150.00  150
  9  ω     37.00  93.00   0.50    3.00    --   24.78-178.00-150.00  112
 10  ω     22.00  91.00   0.50    3.00    --   24.78  37.00 -90.00  138
 11  ω    -45.00  31.00   0.50    3.00    --   24.78 -19.00 -90.00  152
 12  ω     37.00  93.00   0.50    3.00    --   24.78-178.00 -90.00  112
 13  ω     22.00  91.00   0.50    3.00    --   24.78  37.00 -30.00  138
 14  ω    -88.00 -14.00   0.50    3.00    --  -25.72 -57.00 -60.00  148
 15  ω    -14.00  13.00   0.50    3.00    --  -25.72-104.00 -16.22   54
 16  ω    -92.00 -22.00   0.50    3.00    --  -25.72 -37.00 -30.00  140
 17  ω    -80.00 -30.00   0.50    3.00    --  -25.72 131.00 113.97  100
 18  ω    -81.00 -30.00   0.50    3.00    --  -25.72 132.00 -38.15  102
 19  ω    -88.00 -14.00   0.50    3.00    --  -25.72 -57.00  90.00  148
 20  ω    -23.00   6.00   0.50    3.00    --  -25.72 -92.00 166.44   58
 21  ω    -16.00  10.00   0.50    3.00    --  -25.72 -98.00 140.47   52
 22  ω    -94.00 -43.00   0.50    3.00    --  -25.72 154.00  54.76  102
 23  ω    -18.00   9.00   0.50    3.00    --  -25.72 -96.00  -0.41   54
 24  ω    -79.00 -30.00   0.50    3.00    --  -25.72 128.00-161.52   98
 25  ω    -32.00   2.00   0.50    3.00    --  -25.72 -85.00 122.34   68
 26  ω    -90.00 -38.00   0.50    3.00    --  -25.72 146.00-144.65  104
 27  ω    -93.00 -39.00   0.50    3.00    --  -25.72 149.00   5.70  108
 28  ω    -42.00  -3.00   0.50    3.00    --  -25.72 -76.00  40.63   78
 29  ω      6.00  76.00   0.50    3.00    --   24.78-125.00  -7.94  140
 30  ω     22.00  91.00   0.50    3.00    --   24.78  37.00-120.00  138
 31  ω    -45.00  31.00   0.50    3.00    --   24.78 -19.00  90.00  152
 32  ω     37.00  93.00   0.50    3.00    --   24.78-178.00   0.00  112
 33  ω    -16.00  10.00   0.50    3.00    --  -25.72 -98.00 126.37   52
 34  ω    -82.00 -33.00   0.50    3.00    --  -25.72 133.00  47.63   98
 35  ω    -93.00 -39.00   0.50    3.00    --  -25.72 149.00 148.50  108
 36  ω    -42.00  -2.00   0.50    3.00    --  -25.72 -77.00 -29.04   80
 37  ω    -49.00  10.00   0.50    3.00    --  -25.72  77.00  60.00  118
 38  ω    -79.00 -30.00   0.50    3.00    --  -25.72 128.00 -63.89   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0930706000
_diffrn_orient_matrix_UB_12      0.0247626000
_diffrn_orient_matrix_UB_13      -0.0139566000
_diffrn_orient_matrix_UB_21      -0.0200257000
_diffrn_orient_matrix_UB_22      -0.0460595000
_diffrn_orient_matrix_UB_23      0.0413581000
_diffrn_orient_matrix_UB_31      -0.0078955000
_diffrn_orient_matrix_UB_32      0.0370918000
_diffrn_orient_matrix_UB_33      0.0327439000
_diffrn_oxdiff_digest_frames     
;
01fe77740dd27b4dadac037b187f041413000259f95
;
_diffrn_oxdiff_digest_hkl        
;
018e87d808bb49f4c6188e84f9a77d3a53a337
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9871
_reflns_number_total             12597
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.682
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         12597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.066
_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)+(0.0982P)²+0.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(O6)=1-FVAR(1)
 Sof(O6A)=FVAR(1)
 Fixed Sof: C22(0.5) C21(0.5) C20(0.5)
3.a Ternary CH refined with riding coordinates:
 C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C14(H14), C6(H6), C3(H3), C15(H15), C4(H4), C17(H17),
 C12(H12), C16(H16)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C1(H1A,H1B,H1C)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 1.08727(2) 0.35815(2) 0.39600(2) 0.02633(6) Uani 1 1 d . . . . .
O1 O 0.7364(3) 0.39833(17) 0.04739(13) 0.0340(3) Uani 1 1 d . . . . .
O3 O 0.7028(2) 1.10199(16) 0.35398(14) 0.0341(3) Uani 1 1 d . . . . .
O2 O 0.8438(5) 0.7225(2) 0.2871(2) 0.0596(7) Uani 1 1 d . . . . .
H2 H 0.948330 0.721373 0.296812 0.089 Uiso 1 1 calc R U . . .
N2 N 0.7208(2) 0.76253(15) 0.48324(14) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.8711(3) 0.47132(15) 0.28626(14) 0.0250(3) Uani 1 1 d . . . . .
C10 C 0.7941(3) 0.63271(19) 0.37032(17) 0.0260(3) Uani 1 1 d . . . . .
H10 H 0.897274 0.585993 0.418222 0.031 Uiso 1 1 calc R U . . .
C7 C 0.9839(3) 0.39934(18) 0.14046(16) 0.0272(4) Uani 1 1 d . . . . .
C5 C 1.2866(4) 0.2944(3) 0.1108(2) 0.0440(6) Uani 1 1 d . . . . .
H5 H 1.409870 0.271213 0.126019 0.053 Uiso 1 1 calc R U . . .
C8 C 0.8540(3) 0.47430(18) 0.19242(16) 0.0279(4) Uani 1 1 d . . . . .
H8 H 0.751847 0.527865 0.154540 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7642(3) 0.90853(18) 0.61679(16) 0.0266(3) Uani 1 1 d . . . . .
H14 H 0.753288 0.832418 0.653575 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7153(4) 1.2192(3) 0.2961(3) 0.0481(7) Uani 1 1 d . . . . .
H19A H 0.701663 1.229122 0.224053 0.072 Uiso 1 1 calc R U . . .
H19B H 0.830736 1.227838 0.310263 0.072 Uiso 1 1 calc R U . . .
H19C H 0.621996 1.279432 0.315069 0.072 Uiso 1 1 calc R U . . .
C6 C 1.1690(4) 0.3659(2) 0.16226(18) 0.0329(4) Uani 1 1 d . . . . .
H6 H 1.213876 0.391624 0.211365 0.039 Uiso 1 1 calc R U . . .
C3 C 1.0375(4) 0.2910(3) 0.0125(2) 0.0398(6) Uani 1 1 d . . . . .
H3 H 0.994344 0.266218 -0.037769 0.048 Uiso 1 1 calc R U . . .
C15 C 0.8151(4) 0.9791(2) 0.6684(2) 0.0352(5) Uani 1 1 d . . . . .
H15 H 0.839672 0.950209 0.739030 0.042 Uiso 1 1 calc R U . . .
C4 C 1.2189(5) 0.2578(3) 0.0365(3) 0.0472(7) Uani 1 1 d . . . . .
H4 H 1.298012 0.209740 0.002390 0.057 Uiso 1 1 calc R U . . .
C1 C 0.6652(5) 0.3739(3) -0.0361(2) 0.0419(6) Uani 1 1 d . . . . .
H1A H 0.723217 0.404848 -0.097927 0.063 Uiso 1 1 calc R U . . .
H1B H 0.538049 0.412130 -0.044751 0.063 Uiso 1 1 calc R U . . .
H1C H 0.686397 0.288176 -0.021932 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6453(3) 0.7023(2) 0.42336(19) 0.0291(4) Uani 1 1 d . . . . .
H11A H 0.557299 0.762121 0.372295 0.035 Uiso 1 1 calc R U . . .
H11B H 0.584694 0.647252 0.468627 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7411(3) 1.06691(18) 0.45697(18) 0.0258(3) Uani 1 1 d . . . . .
C17 C 0.7901(3) 1.1382(2) 0.5086(2) 0.0328(4) Uani 1 1 d . . . . .
H17 H 0.796642 1.215667 0.472731 0.039 Uiso 1 1 calc R U . . .
C2 C 0.9184(4) 0.3625(2) 0.06420(16) 0.0293(4) Uani 1 1 d . . . . .
C13 C 0.7295(3) 0.95021(16) 0.51079(15) 0.0221(3) Uani 1 1 d . . . . .
C12 C 0.6733(3) 0.87826(17) 0.45513(15) 0.0223(3) Uani 1 1 d . . . . .
H12 H 0.599187 0.918679 0.396216 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8287(4) 1.0939(2) 0.6129(2) 0.0372(5) Uani 1 1 d . . . . .
H16 H 0.864331 1.141099 0.646801 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7244(3) 0.5504(2) 0.32674(19) 0.0300(4) Uani 1 1 d . . . . .
H9A H 0.666611 0.501274 0.380215 0.036 Uiso 1 1 calc R U . . .
H9B H 0.634951 0.599027 0.272007 0.036 Uiso 1 1 calc R U . . .
O6A O 1.292(3) 0.6776(7) 0.2611(7) 0.076(5) Uani 0.49(3) 1 d . . P A 1
O6 O 1.192(2) 0.6564(11) 0.2573(7) 0.085(4) Uani 0.51(3) 1 d . . P A 2
O5 O 1.3463(4) 0.4782(2) 0.3249(2) 0.0532(6) Uani 1 1 d . . . . .
O4 O 1.2471(5) 0.5987(4) 0.4178(3) 0.0785(10) Uani 1 1 d . . . . .
N3 N 1.2766(3) 0.5799(3) 0.3341(2) 0.0417(5) Uani 1 1 d . . . . .
C22 C 1.063(2) 1.0411(14) 0.8882(12) 0.098(4) Uiso 0.5 1 d . . P B 1
C21 C 0.9339(14) 1.0536(9) 0.9031(8) 0.067(2) Uiso 0.5 1 d . . P B 1
C20 C 0.8111(16) 0.0425(11) -0.0337(9) 0.079(3) Uiso 0.5 1 d . . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.1523(17) 2_766 ?
Ag1 N1 2.1555(18) . ?
O1 C1 1.423(3) . ?
O1 C2 1.362(3) . ?
O3 C19 1.425(3) . ?
O3 C18 1.360(3) . ?
O2 H2 0.8200 . ?
O2 C10 1.437(3) . ?
N2 C11 1.469(3) . ?
N2 C12 1.280(2) . ?
N1 C8 1.280(3) . ?
N1 C9 1.470(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.518(3) . ?
C10 C9 1.515(3) . ?
C7 C8 1.464(3) . ?
C7 C6 1.395(4) . ?
C7 C2 1.405(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(4) . ?
C5 C4 1.389(5) . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.390(3) . ?
C14 C13 1.393(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.374(5) . ?
C3 C2 1.398(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(4) . ?
C4 H4 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C18 C17 1.391(3) . ?
C18 C13 1.405(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.375(4) . ?
C13 C12 1.463(3) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O6A N3 1.327(14) . ?
O6 N3 1.237(9) . ?
O5 N3 1.237(4) . ?
O4 N3 1.226(4) . ?
C22 C21 0.988(16) . ?
C21 C20 1.260(15) 1_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N1 173.22(7) 2_766 . ?
C2 O1 C1 117.9(2) . . ?
C18 O3 C19 117.3(2) . . ?
C10 O2 H2 109.5 . . ?
C11 N2 Ag1 114.54(13) . 2_766 ?
C12 N2 Ag1 127.94(14) . 2_766 ?
C12 N2 C11 117.42(18) . . ?
C8 N1 Ag1 127.63(15) . . ?
C8 N1 C9 117.27(19) . . ?
C9 N1 Ag1 115.07(14) . . ?
O2 C10 H10 110.6 . . ?
O2 C10 C11 105.7(2) . . ?
O2 C10 C9 109.0(2) . . ?
C11 C10 H10 110.6 . . ?
C9 C10 H10 110.6 . . ?
C9 C10 C11 110.34(18) . . ?
C6 C7 C8 122.5(2) . . ?
C6 C7 C2 119.3(2) . . ?
C2 C7 C8 118.2(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
N1 C8 C7 124.6(2) . . ?
N1 C8 H8 117.7 . . ?
C7 C8 H8 117.7 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.3 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C11 C10 110.12(17) . . ?
N2 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
O3 C18 C17 124.2(2) . . ?
O3 C18 C13 115.39(19) . . ?
C17 C18 C13 120.4(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
O1 C2 C7 115.9(2) . . ?
O1 C2 C3 123.9(2) . . ?
C3 C2 C7 120.2(2) . . ?
C14 C13 C18 118.76(18) . . ?
C14 C13 C12 121.85(18) . . ?
C18 C13 C12 119.32(18) . . ?
N2 C12 C13 123.44(18) . . ?
N2 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
N1 C9 C10 111.27(18) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O5 N3 O6A 120.1(5) . . ?
O5 N3 O6 115.9(8) . . ?
O4 N3 O6A 112.2(4) . . ?
O4 N3 O6 118.1(6) . . ?
O4 N3 O5 123.0(3) . . ?
C22 C21 C20 150.4(15) . 1_566 ?

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 C11 C10 -61.3(2) 2_766 . . . ?
Ag1 N2 C12 C13 -7.5(3) 2_766 . . . ?
Ag1 N1 C8 C7 -0.6(3) . . . . ?
Ag1 N1 C9 C10 57.8(2) . . . . ?
O3 C18 C17 C16 -179.1(2) . . . . ?
O3 C18 C13 C14 -179.06(19) . . . . ?
O3 C18 C13 C12 -1.9(3) . . . . ?
O2 C10 C11 N2 -73.8(2) . . . . ?
O2 C10 C9 N1 71.4(3) . . . . ?
C8 N1 C9 C10 -124.3(2) . . . . ?
C8 C7 C6 C5 179.9(2) . . . . ?
C8 C7 C2 O1 -1.6(3) . . . . ?
C8 C7 C2 C3 179.9(2) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
C14 C13 C12 N2 -30.3(3) . . . . ?
C19 O3 C18 C17 0.5(3) . . . . ?
C19 O3 C18 C13 -179.2(2) . . . . ?
C6 C7 C8 N1 -34.1(3) . . . . ?
C6 C7 C2 O1 179.9(2) . . . . ?
C6 C7 C2 C3 1.4(3) . . . . ?
C6 C5 C4 C3 0.2(5) . . . . ?
C15 C14 C13 C18 -2.0(3) . . . . ?
C15 C14 C13 C12 -179.1(2) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C4 C3 C2 O1 -178.7(3) . . . . ?
C4 C3 C2 C7 -0.4(4) . . . . ?
C1 O1 C2 C7 173.7(2) . . . . ?
C1 O1 C2 C3 -7.9(3) . . . . ?
C11 N2 C12 C13 176.41(19) . . . . ?
C11 C10 C9 N1 -173.02(19) . . . . ?
C18 C17 C16 C15 -1.6(4) . . . . ?
C18 C13 C12 N2 152.6(2) . . . . ?
C17 C18 C13 C14 1.3(3) . . . . ?
C17 C18 C13 C12 178.46(19) . . . . ?
C2 C7 C8 N1 147.4(2) . . . . ?
C2 C7 C6 C5 -1.6(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C13 C18 C17 C16 0.5(3) . . . . ?
C12 N2 C11 C10 115.3(2) . . . . ?
C9 N1 C8 C7 -178.2(2) . . . . ?
C9 C10 C11 N2 168.47(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.469 0.056 0.833 43.9 6.7 '1 ?'
2 0.531 -0.056 0.167 43.9 6.7 '1 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_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 1.698
_oxdiff_exptl_absorpt_empirical_full_min 0.513
####################################################################### 
# 
# 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_csp-cual1
_database_code_depnum_ccdc_archive 'CCDC 2232716'
loop_
_audit_author_name
_audit_author_address
'Chandra Sekhar Purohit'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2022-12-25 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3.5 H5.5 Cu N2 O1.5 S'
_chemical_formula_sum            'C3.50 H5.50 Cu N2 O1.50 S'
_chemical_formula_weight         195.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H28 Cu8 N12 O16 S8 '
_chemical_oxdiff_usercomment     'BLUE BLOCKS'
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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.4097(8)
_cell_length_b                   10.5099(6)
_cell_length_c                   12.2374(10)
_cell_angle_alpha                90
_cell_angle_beta                 117.109(10)
_cell_angle_gamma                90
_cell_volume                     1306.23(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4198
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.1500
_cell_measurement_theta_min      3.7280
_shelx_estimated_absorpt_T_max   0.468
_shelx_estimated_absorpt_T_min   0.434
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7320
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.811
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.8490
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  47.00   0.50    1.00    --    7.48-106.00  -5.00  112
  2  ω    -55.00  17.00   0.50    1.00    --    7.48 -57.00 -60.00  144
  3  ω    -10.00  41.00   0.50    1.00    --    7.48 -99.00  30.00  102
  4  ω    -14.00  31.00   0.50    1.00    --    7.48 -99.00-150.00   90
  5  ω     -8.00  18.00   0.50    1.00    --   -8.10  77.00-180.00   52
  6  ω    -71.00  -7.00   0.50    1.00    --   -8.10 -37.00   0.00  128
  7  ω    -30.00  19.00   0.50    1.00    --   -8.10  77.00 150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0564605000
_diffrn_orient_matrix_UB_12      0.0309046000
_diffrn_orient_matrix_UB_13      0.0454663000
_diffrn_orient_matrix_UB_21      0.0042843000
_diffrn_orient_matrix_UB_22      -0.0466244000
_diffrn_orient_matrix_UB_23      0.0434720000
_diffrn_orient_matrix_UB_31      0.0408411000
_diffrn_orient_matrix_UB_32      -0.0377866000
_diffrn_orient_matrix_UB_33      -0.0167693000
_diffrn_oxdiff_digest_frames     
;
013baf0d454a2e831260ba99f6b91ed9050003512e0
;
_diffrn_oxdiff_digest_hkl        
;
01b51f8da1d8cff7d1c1eec2a379ea3ecdf7db
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1509
_reflns_number_total             1883
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1883
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.025
_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)+(0.0407P)²+3.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Others
 Fixed Sof: C2(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.58015(3) 0.52620(3) 0.40742(4) 0.03013(14) Uani 1 1 d . . . . .
S1 S 0.12309(7) 0.47865(10) 0.20026(8) 0.0447(2) Uani 1 1 d . . . . .
O1 O 0.63983(18) 0.3507(2) 0.4600(2) 0.0408(6) Uani 1 1 d . . . . .
O2 O 0.750000 0.5994(3) 0.500000 0.0272(6) Uani 1 2 d S T P . .
N1 N 0.9835(3) 0.7068(3) 0.6118(4) 0.0556(9) Uani 1 1 d . U . . .
H1A H 1.032385 0.725347 0.692770 0.067 Uiso 1 1 calc R U . . .
H1B H 1.035192 0.717316 0.573651 0.067 Uiso 1 1 calc R U . . .
N2 N 0.3972(2) 0.4665(2) 0.3242(3) 0.0339(6) Uani 1 1 d . . . . .
C1 C 0.2839(3) 0.4719(3) 0.2735(3) 0.0309(6) Uani 1 1 d . . . . .
C2 C 0.7544(6) 0.7320(5) 0.5341(5) 0.0262(12) Uani 0.5 1 d . . P . .
H2 H 0.761(7) 0.743(7) 0.612(6) 0.14(3) Uiso 1 1 d . . . . .
C3 C 0.8729(3) 0.7899(3) 0.5589(4) 0.0499(10) Uani 1 1 d . U . . .
H3 H 0.893(4) 0.866(4) 0.567(3) 0.038(10) Uiso 1 1 d . . . . .
C4 C 0.750000 0.2963(4) 0.500000 0.0283(8) Uani 1 2 d S T P . .
C5 C 0.750000 0.1540(4) 0.500000 0.0331(9) Uani 1 2 d S T P . .
H5A H 0.726338 0.122889 0.562850 0.050 Uiso 0.5 1 calc R U P A -1
H5B H 0.837905 0.122889 0.517903 0.050 Uiso 0.5 1 calc R U P A -1
H5C H 0.685757 0.122889 0.419246 0.050 Uiso 0.5 1 calc R U P A -1


_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
Cu1 S1 2.7932(10) 6_665 ?
Cu1 O1 1.970(2) . ?
Cu1 O2 1.9052(12) . ?
Cu1 N1 2.007(3) 2_656 ?
Cu1 N2 1.962(2) . ?
S1 C1 1.636(3) . ?
O1 C4 1.259(3) . ?
O2 C2 1.449(6) . ?
O2 C2 1.449(6) 2_656 ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C3 1.425(4) . ?
N2 C1 1.153(4) . ?
C2 C2 0.794(10) 2_656 ?
C2 H2 0.93(7) . ?
C2 C3 1.384(6) . ?
C2 C3 1.507(6) 2_656 ?
C3 H3 0.82(4) . ?
C4 C5 1.496(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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
O1 Cu1 S1 95.85(8) . 6_665 ?
O1 Cu1 N1 167.50(14) . 2_656 ?
O2 Cu1 S1 89.74(2) . 6_665 ?
O2 Cu1 O1 94.43(9) . . ?
O2 Cu1 N1 84.46(11) . 2_656 ?
O2 Cu1 N2 172.28(10) . . ?
N1 Cu1 S1 96.60(11) 2_656 6_665 ?
N2 Cu1 S1 96.20(9) . 6_665 ?
N2 Cu1 O1 89.87(9) . . ?
N2 Cu1 N1 89.95(11) . 2_656 ?
C1 S1 Cu1 96.80(12) . 6_565 ?
C4 O1 Cu1 133.4(2) . . ?
Cu1 O2 Cu1 132.37(15) . 2_656 ?
C2 O2 Cu1 116.9(2) . . ?
C2 O2 Cu1 116.9(2) 2_656 2_656 ?
C2 O2 Cu1 108.9(2) 2_656 . ?
C2 O2 Cu1 108.9(2) . 2_656 ?
C2 O2 C2 31.8(4) . 2_656 ?
Cu1 N1 H1A 109.8 2_656 . ?
Cu1 N1 H1B 109.8 2_656 . ?
H1A N1 H1B 108.3 . . ?
C3 N1 Cu1 109.2(2) . 2_656 ?
C3 N1 H1A 109.8 . . ?
C3 N1 H1B 109.8 . . ?
C1 N2 Cu1 158.5(3) . . ?
N2 C1 S1 179.3(3) . . ?
O2 C2 H2 113(5) . . ?
O2 C2 C3 106.0(4) . 2_656 ?
C2 C2 O2 74.1(2) 2_656 . ?
C2 C2 H2 172(5) 2_656 . ?
C2 C2 C3 82.8(8) 2_656 . ?
C2 C2 C3 65.7(7) 2_656 2_656 ?
C3 C2 O2 112.9(4) . . ?
C3 C2 H2 96(5) . . ?
C3 C2 H2 109(5) 2_656 . ?
C3 C2 C3 119.8(5) . 2_656 ?
N1 C3 C2 116.4(3) . 2_656 ?
N1 C3 H3 113(3) . . ?
C2 C3 N1 113.8(4) . . ?
C2 C3 C2 31.5(4) . 2_656 ?
C2 C3 H3 130(3) . . ?
C2 C3 H3 127(3) 2_656 . ?
O1 C4 O1 126.0(4) 2_656 . ?
O1 C4 C5 117.0(2) . . ?
O1 C4 C5 116.98(19) 2_656 . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
Cu1 O1 C4 O1 15.28(17) . . . 2_656 ?
Cu1 O1 C4 C5 -164.72(17) . . . . ?
Cu1 O2 C2 C2 -82.7(8) . . . 2_656 ?
Cu1 O2 C2 C2 110.7(8) 2_656 . . 2_656 ?
Cu1 O2 C2 C3 -157.5(3) . . . . ?
Cu1 O2 C2 C3 168.9(3) 2_656 . . 2_656 ?
Cu1 O2 C2 C3 35.9(4) 2_656 . . . ?
Cu1 O2 C2 C3 -24.5(4) . . . 2_656 ?
Cu1 N1 C3 C2 -21.1(5) 2_656 . . 2_656 ?
Cu1 N1 C3 C2 13.7(5) 2_656 . . . ?
O2 C2 C3 N1 -32.8(6) . . . . ?
O2 C2 C3 C2 69.3(4) . . . 2_656 ?
C2 O2 C2 C3 58.2(7) 2_656 . . 2_656 ?
C2 O2 C2 C3 -74.8(8) 2_656 . . . ?
C2 C2 C3 N1 -102.1(5) 2_656 . . . ?
C3 C2 C3 N1 -158.7(5) 2_656 . . . ?
C3 C2 C3 C2 -56.6(5) 2_656 . . 2_656 ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_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 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.725
