# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_ksgy32_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2495276'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Lab, Department of Chemistry, Texas A  M University, College Station 
United States of America
;
_audit_update_record             
;
2025-10-14 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
sundaravel.k@gmail.com
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H17 Cl2 Cu N3, 0.5(H2 O)'
_chemical_formula_sum            'C15 H18 Cl2 Cu N3 O0.50'
_chemical_formula_weight         382.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNSCuClO
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
O O 0.0492 0.0322 '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                   8.6151(2)
_cell_length_b                   13.3450(2)
_cell_length_c                   14.5030(3)
_cell_angle_alpha                97.283(2)
_cell_angle_beta                 102.476(2)
_cell_angle_gamma                90.793(2)
_cell_volume                     1613.42(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31242
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.1970
_cell_measurement_theta_min      4.2600
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.144
_exptl_absorpt_coefficient_mu    4.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0201
0 0 1 0.0211
-1 0 0 0.3171
1 0 0 0.3163
0 -1 0 0.0141
0 1 0 0.0273

_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.041
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -0.0001 -0.5001 0.0488 -0.0214 0.0131
0.0001 0.0001 0.5001 -0.0488 0.0214 -0.0131
-1.0002 0.0409 0.2286 -0.0422 -0.0288 0.1720
1.0002 -0.0409 -0.2286 0.0422 0.0288 -0.1720
0.0004 -0.9996 0.0006 0.0532 0.0994 0.0293
-0.0004 0.9996 -0.0006 -0.0532 -0.0994 -0.0293

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7240
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.615
_diffrn_reflns_theta_min         3.342
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  37.00   0.50    0.05    --   26.00  58.00 175.89   52
  2  ω     16.00  46.00   0.50    0.05    --   30.00  53.00  43.52   60
  3  ω     16.00  42.00   0.50    0.05    --   30.00  55.00   3.55   52
  4  ω     16.00  48.00   0.50    0.05    --   30.00  52.00  74.95   64
  5  ω      5.00  31.00   0.50    0.05    --   22.00  62.00 -40.61   52
  6  ω     20.00  46.00   0.50    0.05    --   34.00  53.00-119.95   52
  7  ω     -1.00  25.00   0.50    0.05    --   18.00  67.00-160.32   52
  8  ω     43.00  94.00   0.50    0.20    --  113.25 -95.00  30.00  102
  9  ω     44.00 108.00   0.50    0.20    --  113.25-108.00 107.00  128
 10  ω     21.00  85.00   0.50    0.05    --   48.16-108.00 107.00  128
 11  ω     46.00  74.00   0.50    0.20    --  113.25 -95.00   0.00   56
 12  ω     77.00 105.00   0.50    0.20    --  113.25 -95.00   0.00   56
 13  ω     44.00  98.00   0.50    0.20    --  113.25-125.00 -60.00  108
 14  ω     42.00  73.00   0.50    0.20    --  113.25 -95.00 -60.00   62
 15  ω     44.00  78.00   0.50    0.20    --  113.25-125.00-120.00   68
 16  ω     79.00 106.00   0.50    0.20    --  113.25 -95.00-180.00   54
 17  ω     34.00  94.00   0.50    0.05    --   48.16-125.00-150.00  120
 18  ω     48.00 104.00   0.50    0.20    --  113.25 -95.00  60.00  112
 19  ω     43.00 105.00   0.50    0.20    --  113.25 -95.00 120.00  124
 20  ω     75.00 105.00   0.50    0.20    --  113.25 -95.00 150.00   60
 21  ω     42.00  67.00   0.50    0.20    --  113.25 -95.00 150.00   50
 22  ω     81.00 106.00   0.50    0.20    --  113.25 -95.00 -60.00   50
 23  ω     79.00 105.00   0.50    0.20    --  113.25 -95.00 -90.00   52
 24  ω     42.00 106.00   0.50    0.20    --  113.25 -95.00-120.00  128
 25  ω     42.00  76.00   0.50    0.20    --  113.25 -95.00-180.00   68
 26  ω    -23.00  63.00   0.50    0.05    --   48.16 -57.00-180.00  172
 27  ω     42.00  67.00   0.50    0.20    --  113.25 -61.00 -60.00   50
 28  ω     46.00  71.00   0.50    0.20    --  113.25 -61.00 120.00   50
 29  ω    106.00 178.00   0.50    0.20    --  113.25  61.00  30.00  144
 30  ω    114.00 174.00   0.50    0.20    --  113.25  77.00  60.00  120
 31  ω    106.00 157.00   0.50    0.20    --  113.25  61.00 120.00  102
 32  ω    107.00 178.00   0.50    0.20    --  113.25  61.00 150.00  142
 33  ω    143.00 169.00   0.50    0.20    --  113.25  61.00 -30.00   52
 34  ω    147.00 173.00   0.50    0.20    --  113.25  61.00 -90.00   52
 35  ω    108.00 178.00   0.50    0.20    --  113.25  61.00-120.00  140
 36  ω    109.00 140.00   0.50    0.20    --  113.25  61.00 -90.00   62
 37  ω    106.00 177.00   0.50    0.20    --  113.25  61.00-180.00  142
 38  ω    109.00 139.00   0.50    0.20    --  113.25  61.00 -60.00   60
 39  ω    104.00 152.00   0.50    0.20    --  113.25  45.00-150.00   96
 40  ω    102.00 129.00   0.50    0.20    --  113.25  45.00 -60.00   54
 41  ω    102.00 128.00   0.50    0.20    --  113.25  45.00-180.00   52
 42  ω    106.00 136.00   0.50    0.20    --  113.25  61.00 -30.00   60
 43  ω    142.00 168.00   0.50    0.20    --  113.25  45.00 -90.00   52
 44  ω    103.00 136.00   0.50    0.20    --  113.25  45.00 -90.00   66
 45  ω    136.00 178.00   0.50    0.20    --  113.25  45.00 -60.00   84
 46  ω    106.00 164.00   0.50    0.20    --  113.25  61.00  90.00  116
 47  ω    146.00 178.00   0.50    0.20    --  113.25  45.00 120.00   64
 48  ω    103.00 129.00   0.50    0.20    --  113.25  45.00 150.00   52
 49  ω    106.00 139.00   0.50    0.20    --  113.25  45.00 120.00   66
 50  ω    141.00 178.00   0.50    0.20    --  113.25  45.00  60.00   74
 51  ω    107.00 135.00   0.50    0.20    --  113.25  45.00  60.00   56
 52  ω    101.00 156.00   0.50    0.20    --  113.25  45.00  30.00  110
 53  ω    101.00 147.00   0.50    0.20    --  113.25  45.00  90.00   92
 54  ω    102.00 154.00   0.50    0.20    --  113.25  45.00   0.00  104
 55  ω    148.00 177.00   0.50    0.20    --  113.25  45.00-120.00   58
 56  ω    146.00 171.00   0.50    0.20    --  113.25  45.00-180.00   50
 57  ω    102.00 130.00   0.50    0.20    --  113.25  45.00-120.00   56
 58  ω    120.00 175.00   0.50    0.20    --  113.25  15.00   0.00  110
 59  ω    109.00 158.00   0.50    0.20    --  113.25  30.00  90.00   98
 60  ω    111.00 166.00   0.50    0.20    --  113.25 125.00 120.00  110
 61  ω    118.00 158.00   0.50    0.20    --  113.25 125.00  60.00   80
 62  ω    119.00 165.00   0.50    0.20    --  113.25 125.00 -30.00   92
 63  ω    104.00 178.00   0.50    0.20    --  113.25 108.00-155.00  148
 64  ω    115.00 164.00   0.50    0.20    --  113.25 125.00-180.00   98
 65  ω    -15.00  11.00   0.50    0.05    --   10.00  83.00  98.76   52
 66  ω    -39.00  25.00   0.50    0.05    --  -48.16  38.00   0.00  128
 67  ω    -82.00 -22.00   0.50    0.20    --  -91.75 108.00-155.00  120
 68  ω    -81.00   0.00   0.50    0.05    --  -48.16 108.00-155.00  162
 69  ω    -54.00 -28.00   0.50    0.05    --  -42.00 -50.00-170.61   52
 70  ω    -61.00 -28.00   0.50    0.05    --  -42.00 -48.00-110.81   66
 71  ω    -54.00 -28.00   0.50    0.05    --  -42.00 -50.00 -23.50   52
 72  ω   -122.00 -37.00   0.50    0.05    --  -50.00 -45.00 -50.43  170
 73  ω   -122.00 -37.00   0.50    0.05    --  -50.00 -45.00  20.88  170
 74  ω    -54.00 -28.00   0.50    0.05    --  -42.00 -50.00  78.26   52
 75  ω    -54.00 -28.00   0.50    0.05    --  -42.00 -50.00 143.08   52
 76  ω   -134.00 -49.00   0.50    0.05    --  -62.00 -47.00 119.30  170
 77  ω   -138.00 -53.00   0.50    0.05    --  -66.00 -47.00 104.71  170
 78  ω   -142.00 -57.00   0.50    0.05    --  -70.00 -47.00  19.90  170
 79  ω   -142.00 -57.00   0.50    0.05    --  -70.00 -47.00  -5.75  170
 80  ω    -83.00 -57.00   0.50    0.05    --  -70.00 -47.00  -5.75   52
 81  ω   -138.00 -53.00   0.50    0.05    --  -66.00 -47.00 -81.50  170
 82  ω   -142.00 -57.00   0.50    0.05    --  -70.00 -47.00-152.64  170
 83  ω    -89.00 -57.00   0.50    0.05    --  -70.00 -47.00-115.88   64
 84  ω   -114.00 -88.00   0.50    0.20    --  -91.75 -47.00 -45.75   52
 85  ω   -110.00 -84.00   0.50    0.20    --  -91.75 -47.00 -77.94   52
 86  ω   -151.00-125.00   0.50    0.20    --  -91.75 -47.00 -45.75   52
 87  ω   -152.00-118.00   0.50    0.20    --  -91.75 -47.00 -77.94   68
 88  ω   -107.00 -81.00   0.50    0.20    --  -91.75 -47.00  29.51   52
 89  ω   -106.00 -81.00   0.50    0.20    --  -91.75 -47.00 -40.10   50
 90  ω   -138.00-112.00   0.50    0.05    --  -78.00 -46.00 -82.95   52
 91  ω   -133.00 -80.00   0.50    0.20    --  -91.75 -46.00-110.94  106
 92  ω   -111.00 -85.00   0.50    0.20    --  -91.75 -47.00 129.79   52
 93  ω   -116.00 -82.00   0.50    0.20    --  -91.75 -47.00 159.56   68
 94  ω   -106.00 -81.00   0.50    0.20    --  -91.75 -47.00 175.10   50
 95  ω   -125.00 -41.00   0.50    0.05    --  -54.00 -46.00 151.15  168
 96  ω   -138.00 -53.00   0.50    0.05    --  -66.00 -46.00 135.89  170
 97  ω   -107.00 -79.00   0.50    0.20    --  -91.75 -46.00  75.08   56
 98  ω   -138.00 -53.00   0.50    0.05    --  -66.00 -46.00  75.99  170
 99  ω   -134.00 -49.00   0.50    0.05    --  -62.00 -46.00  31.92  170
100  ω    -87.00 -61.00   0.50    0.05    --  -74.00 -46.00  31.58   52
101  ω   -118.00 -81.00   0.50    0.20    --  -91.75 -46.00 166.01   74
102  ω   -162.00-132.00   0.50    0.20    --  -91.75 -46.00 166.01   60
103  ω   -100.00 -73.00   0.50    0.20    --  -86.00 -45.00 132.75   54
104  ω    -88.00 -62.00   0.50    0.05    --  -74.00 -46.00 -29.15   52
105  ω    -90.00 -65.00   0.50    0.05    --  -78.00 -46.00 -82.95   50
106  ω   -134.00 -49.00   0.50    0.05    --  -62.00 -46.00-178.96  170
107  ω   -134.00 -49.00   0.50    0.05    --  -62.00 -46.00-178.96  170
108  ω   -120.00 -79.00   0.50    0.20    --  -91.75 -45.00-150.00   82
109  ω   -163.00-126.00   0.50    0.20    --  -91.75 -45.00  -7.45   74
110  ω   -105.00 -79.00   0.50    0.20    --  -91.75 -45.00  -7.45   52
111  ω   -107.00 -76.00   0.50    0.20    --  -90.00 -44.00 -19.29   62
112  ω   -107.00 -79.00   0.50    0.20    --  -91.75 -45.00  43.09   56
113  ω   -104.00 -79.00   0.50    0.20    --  -91.75 -45.00  90.00   50
114  ω   -126.00 -41.00   0.50    0.05    --  -54.00 -44.00  40.14  170
115  ω   -111.00 -76.00   0.50    0.20    --  -90.00 -43.00 179.24   70
116  ω   -102.00 -76.00   0.50    0.20    --  -90.00 -43.00  -0.43   52
117  ω    -97.00 -65.00   0.50    0.05    --  -78.00 -42.00 -49.78   64
118  ω   -103.00 -78.00   0.50    0.20    --  -91.75 -43.00 -79.96   50
119  ω   -106.00 -65.00   0.50    0.05    --  -78.00 -44.00-116.00   82
120  ω   -141.00-115.00   0.50    0.05    --  -78.00 -44.00-116.00   52
121  ω   -133.00 -76.00   0.50    0.20    --  -90.00 -43.00-137.37  114
122  ω   -103.00 -78.00   0.50    0.20    --  -90.00 -41.00 103.50   50
123  ω   -161.00 -82.00   0.50    0.20    --  -91.75-108.00 107.00  158
;
_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      0.0176752000
_diffrn_orient_matrix_UB_12      -0.0532323000
_diffrn_orient_matrix_UB_13      -0.0976116000
_diffrn_orient_matrix_UB_21      0.0345654000
_diffrn_orient_matrix_UB_22      -0.0994068000
_diffrn_orient_matrix_UB_23      0.0428358000
_diffrn_orient_matrix_UB_31      -0.1791564000
_diffrn_orient_matrix_UB_32      -0.0294529000
_diffrn_orient_matrix_UB_33      -0.0260918000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           '1 mA'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           '50 kV'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6892
_reflns_number_total             7240
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.103a 64-bit (release 20-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.062
_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)+(0.0795P)²+0.7686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          
;
As-obtained crystals were long planks. Our trials to cut the 
crystals to a reasonable size resulted in the deterioration of 
diffraction quality. For final data collection a longer plank 
was used. 

Several crystals were tried and found all of them were twinned. 
The best among them was used for final data collection. 
Data was integrated including both the components of the twin. CrysAlisPro 
was used for absorption correction as well as to generate the hkl files: 
hklf4 with non-overlapping peaks and hklf5 with all the reflections of 
major twin component. While the former was used for structure solution 
the latter was used for final least squares refinement. 

Compound crystallized in the triclinic P-1 space group with Z=4, 
and Z'=2. 1/2 a molecule of water was found solvated per molecule 
of the Cu-complex. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.669(2)
 0.331(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Ternary CH refined with riding coordinates:
 C13B(H13B), C13(H13)
3.c Secondary CH2 refined with riding coordinates:
 C7B(H7BA,H7BB), C6B(H6BA,H6BB), C6(H6A,H6B), C7(H7A,H7B), C14(H14C,H14D),
 C14B(H14A,H14B), C15(H15C,H15D), C15B(H15A,H15B)
3.d Aromatic/amide H refined with riding coordinates:
 C12B(H12B), C4B(H4B), C1B(H1B), C10B(H10B), C11B(H11B), C12(H12), C2(H2),
 C9B(H9B), C2B(H2B), C1(H1), C3(H3), C4(H4), C3B(H3B), C10(H10), C11(H11),
 C9(H9)
;
_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
Cu1B Cu 0.80908(4) 0.06897(2) 0.75341(2) 0.01428(10) Uani 1 1 d . . . . .
Cu1 Cu 0.47939(3) 0.43153(2) 0.24039(2) 0.01399(10) Uani 1 1 d . . . . .
Cl1 Cl 0.38643(6) 0.36997(3) 0.37404(3) 0.01724(12) Uani 1 1 d . . . . .
Cl1B Cl 0.61903(6) 0.13120(3) 0.62084(3) 0.01812(12) Uani 1 1 d . . . . .
Cl2B Cl 0.95836(7) 0.19480(4) 0.85581(4) 0.02261(13) Uani 1 1 d . . . . .
Cl2 Cl 0.54956(7) 0.30190(4) 0.14234(4) 0.02310(13) Uani 1 1 d . . . . .
O1W O 0.7150(2) 0.28516(13) 0.48383(13) 0.0279(4) Uani 1 1 d G . . . .
H1WA H 0.626620 0.307583 0.453658 0.042 Uiso 1 1 d G U . . .
H1WB H 0.686018 0.247443 0.522338 0.042 Uiso 1 1 d G U . . .
N1 N 0.2541(2) 0.43812(12) 0.16757(12) 0.0149(3) Uani 1 1 d . . . . .
N3B N 0.9716(2) 0.03516(13) 0.67638(12) 0.0155(3) Uani 1 1 d . . . . .
N3 N 0.6999(2) 0.46954(13) 0.31650(12) 0.0168(4) Uani 1 1 d . . . . .
N2B N 0.7572(2) -0.08655(12) 0.72269(12) 0.0141(3) Uani 1 1 d . . . . .
N2 N 0.4519(2) 0.58657(12) 0.26993(11) 0.0134(3) Uani 1 1 d . . . . .
N1B N 0.6361(2) 0.05973(12) 0.82493(12) 0.0155(3) Uani 1 1 d . . . . .
C5 C 0.1820(3) 0.52123(15) 0.19627(14) 0.0148(4) Uani 1 1 d . . . . .
C5B C 0.5395(3) -0.02351(15) 0.79392(14) 0.0154(4) Uani 1 1 d . . . . .
C8B C 0.9538(3) -0.05915(15) 0.62868(14) 0.0161(4) Uani 1 1 d . . . . .
C12B C 1.0983(3) 0.09440(16) 0.67393(15) 0.0189(4) Uani 1 1 d . . . . .
H12B H 1.110210 0.160847 0.707721 0.023 Uiso 1 1 calc R U . . .
C4B C 0.4065(3) -0.03963(16) 0.83035(15) 0.0184(4) Uani 1 1 d . . . . .
H4B H 0.341178 -0.099580 0.808828 0.022 Uiso 1 1 calc R U . . .
C1B C 0.6036(3) 0.12856(15) 0.89370(14) 0.0180(4) Uani 1 1 d . . . . .
H1B H 0.674357 0.185833 0.917009 0.022 Uiso 1 1 calc R U . . .
C7B C 0.8025(3) -0.11683(15) 0.63016(14) 0.0170(4) Uani 1 1 d . . . . .
H7BA H 0.716114 -0.101927 0.577145 0.020 Uiso 1 1 calc R U . . .
H7BB H 0.819042 -0.190401 0.621810 0.020 Uiso 1 1 calc R U . . .
C6B C 0.5827(2) -0.09559(15) 0.71577(15) 0.0163(4) Uani 1 1 d . . . . .
H6BA H 0.551607 -0.165734 0.721884 0.020 Uiso 1 1 calc R U . . .
H6BB H 0.524947 -0.079564 0.652944 0.020 Uiso 1 1 calc R U . . .
C10B C 1.1951(3) -0.03629(17) 0.57591(15) 0.0200(4) Uani 1 1 d . . . . .
H10B H 1.271882 -0.060834 0.541393 0.024 Uiso 1 1 calc R U . . .
C13B C 0.8393(3) -0.14768(15) 0.79463(14) 0.0161(4) Uani 1 1 d . . . . .
H13B H 0.800324 -0.219994 0.784955 0.019 Uiso 1 1 calc R U . . .
C11B C 1.2112(3) 0.06140(17) 0.62379(15) 0.0205(4) Uani 1 1 d . . . . .
H11B H 1.298492 0.104874 0.622096 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8307(3) 0.41611(17) 0.31638(15) 0.0215(4) Uani 1 1 d . . . . .
H12 H 0.819898 0.349188 0.283664 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2819(2) 0.59485(15) 0.27375(14) 0.0160(4) Uani 1 1 d . . . . .
H6A H 0.248693 0.664502 0.265628 0.019 Uiso 1 1 calc R U . . .
H6B H 0.266677 0.580335 0.336558 0.019 Uiso 1 1 calc R U . . .
C7 C 0.5609(3) 0.61569(15) 0.36442(14) 0.0171(4) Uani 1 1 d . . . . .
H7A H 0.512150 0.595060 0.415343 0.020 Uiso 1 1 calc R U . . .
H7B H 0.580722 0.689942 0.376352 0.020 Uiso 1 1 calc R U . . .
C2 C 0.0096(3) 0.37465(16) 0.06298(15) 0.0209(4) Uani 1 1 d . . . . .
H2 H -0.048251 0.322368 0.017472 0.025 Uiso 1 1 calc R U . . .
C9B C 1.0652(3) -0.09790(16) 0.57908(14) 0.0188(4) Uani 1 1 d . . . . .
H9B H 1.053028 -0.165431 0.547767 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7145(3) 0.56413(16) 0.36484(14) 0.0181(4) Uani 1 1 d . . . . .
C13 C 0.4884(3) 0.64910(15) 0.20044(14) 0.0161(4) Uani 1 1 d . . . . .
H13 H 0.462851 0.721846 0.212162 0.019 Uiso 1 1 calc R U . . .
C2B C 0.4713(3) 0.11884(16) 0.93150(15) 0.0205(4) Uani 1 1 d . . . . .
H2B H 0.449323 0.169318 0.978792 0.025 Uiso 1 1 calc R U . . .
C1 C 0.1696(3) 0.36667(15) 0.10055(14) 0.0175(4) Uani 1 1 d . . . . .
H1 H 0.221922 0.309181 0.078632 0.021 Uiso 1 1 calc R U . . .
C14 C 0.4652(3) 0.60638(16) 0.09690(15) 0.0190(4) Uani 1 1 d . . . . .
H14C H 0.423982 0.651326 0.048674 0.023 Uiso 1 1 calc R U . . .
H14D H 0.430051 0.534325 0.078296 0.023 Uiso 1 1 calc R U . . .
C3 C -0.0653(3) 0.46017(17) 0.09268(15) 0.0209(4) Uani 1 1 d . . . . .
H3 H -0.175518 0.467133 0.068074 0.025 Uiso 1 1 calc R U . . .
C14B C 0.8957(3) -0.10221(16) 0.89701(15) 0.0201(4) Uani 1 1 d . . . . .
H14A H 0.887386 -0.145085 0.946809 0.024 Uiso 1 1 calc R U . . .
H14B H 0.878818 -0.029544 0.913818 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0228(3) 0.53554(16) 0.15883(14) 0.0174(4) Uani 1 1 d . . . . .
H4 H -0.025250 0.595989 0.178149 0.021 Uiso 1 1 calc R U . . .
C3B C 0.3705(3) 0.03316(17) 0.89868(16) 0.0214(4) Uani 1 1 d . . . . .
H3B H 0.277845 0.024770 0.922981 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6306(3) 0.63044(17) 0.15800(16) 0.0225(5) Uani 1 1 d . . . . .
H15C H 0.696525 0.573028 0.176502 0.027 Uiso 1 1 calc R U . . .
H15D H 0.690460 0.689973 0.146895 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9967(3) 0.5528(2) 0.40994(16) 0.0253(5) Uani 1 1 d . . . . .
H10 H 1.098876 0.581678 0.441153 0.030 Uiso 1 1 calc R U . . .
C11 C 0.9811(3) 0.4556(2) 0.36254(16) 0.0256(5) Uani 1 1 d . . . . .
H11 H 1.071991 0.416350 0.361534 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8619(3) 0.60779(18) 0.41157(15) 0.0221(4) Uani 1 1 d . . . . .
H9 H 0.870406 0.674635 0.444335 0.026 Uiso 1 1 calc R U . . .
C15B C 1.0142(3) -0.12986(18) 0.83586(16) 0.0230(5) Uani 1 1 d . . . . .
H15A H 1.069889 -0.074077 0.815389 0.028 Uiso 1 1 calc R U . . .
H15B H 1.078456 -0.189601 0.848374 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1B Cl1B 2.4798(5) . ?
Cu1B Cl2B 2.2720(6) . ?
Cu1B N3B 1.9944(18) . ?
Cu1B N2B 2.0880(17) . ?
Cu1B N1B 2.0021(18) . ?
Cu1 Cl1 2.4758(5) . ?
Cu1 Cl2 2.2709(5) . ?
Cu1 N1 2.0082(18) . ?
Cu1 N3 2.0022(19) . ?
Cu1 N2 2.0863(16) . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8695 . ?
N1 C5 1.343(3) . ?
N1 C1 1.351(3) . ?
N3B C8B 1.347(3) . ?
N3B C12B 1.348(3) . ?
N3 C12 1.342(3) . ?
N3 C8 1.354(3) . ?
N2B C7B 1.486(3) . ?
N2B C6B 1.487(3) . ?
N2B C13B 1.472(2) . ?
N2 C6 1.483(3) . ?
N2 C7 1.487(2) . ?
N2 C13 1.468(2) . ?
N1B C5B 1.347(3) . ?
N1B C1B 1.346(3) . ?
C5 C6 1.499(3) . ?
C5 C4 1.387(3) . ?
C5B C4B 1.386(3) . ?
C5B C6B 1.505(3) . ?
C8B C7B 1.510(3) . ?
C8B C9B 1.387(3) . ?
C12B H12B 0.9500 . ?
C12B C11B 1.380(3) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.385(3) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.379(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.387(3) . ?
C10B C9B 1.392(3) . ?
C13B H13B 1.0000 . ?
C13B C14B 1.504(3) . ?
C13B C15B 1.500(3) . ?
C11B H11B 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.386(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.499(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.379(3) . ?
C2 C3 1.386(3) . ?
C9B H9B 0.9500 . ?
C8 C9 1.385(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.507(3) . ?
C13 C15 1.496(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.394(3) . ?
C1 H1 0.9500 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.513(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C15B 1.511(3) . ?
C4 H4 0.9500 . ?
C3B H3B 0.9500 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.379(4) . ?
C10 C9 1.386(3) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2B Cu1B Cl1B 113.33(2) . . ?
N3B Cu1B Cl1B 94.08(5) . . ?
N3B Cu1B Cl2B 95.78(5) . . ?
N3B Cu1B N2B 82.37(7) . . ?
N3B Cu1B N1B 163.51(7) . . ?
N2B Cu1B Cl1B 100.90(5) . . ?
N2B Cu1B Cl2B 145.76(5) . . ?
N1B Cu1B Cl1B 90.38(5) . . ?
N1B Cu1B Cl2B 97.00(5) . . ?
N1B Cu1B N2B 81.20(7) . . ?
Cl2 Cu1 Cl1 111.43(2) . . ?
N1 Cu1 Cl1 91.01(5) . . ?
N1 Cu1 Cl2 96.86(5) . . ?
N1 Cu1 N2 81.18(7) . . ?
N3 Cu1 Cl1 94.46(5) . . ?
N3 Cu1 Cl2 96.12(5) . . ?
N3 Cu1 N1 162.97(7) . . ?
N3 Cu1 N2 81.97(7) . . ?
N2 Cu1 Cl1 100.60(5) . . ?
N2 Cu1 Cl2 147.96(5) . . ?
H1WA O1W H1WB 104.5 . . ?
C5 N1 Cu1 113.40(14) . . ?
C5 N1 C1 119.20(18) . . ?
C1 N1 Cu1 127.22(14) . . ?
C8B N3B Cu1B 114.24(14) . . ?
C8B N3B C12B 119.43(18) . . ?
C12B N3B Cu1B 126.17(15) . . ?
C12 N3 Cu1 127.07(16) . . ?
C12 N3 C8 119.1(2) . . ?
C8 N3 Cu1 113.48(14) . . ?
C7B N2B Cu1B 104.99(12) . . ?
C7B N2B C6B 113.01(16) . . ?
C6B N2B Cu1B 103.71(12) . . ?
C13B N2B Cu1B 115.53(12) . . ?
C13B N2B C7B 110.17(16) . . ?
C13B N2B C6B 109.35(16) . . ?
C6 N2 Cu1 104.21(12) . . ?
C6 N2 C7 112.68(16) . . ?
C7 N2 Cu1 103.91(12) . . ?
C13 N2 Cu1 116.21(12) . . ?
C13 N2 C6 109.38(16) . . ?
C13 N2 C7 110.33(16) . . ?
C5B N1B Cu1B 113.32(14) . . ?
C1B N1B Cu1B 127.35(15) . . ?
C1B N1B C5B 119.21(19) . . ?
N1 C5 C6 115.97(18) . . ?
N1 C5 C4 121.65(19) . . ?
C4 C5 C6 122.34(18) . . ?
N1B C5B C4B 121.68(19) . . ?
N1B C5B C6B 115.75(18) . . ?
C4B C5B C6B 122.55(19) . . ?
N3B C8B C7B 115.39(18) . . ?
N3B C8B C9B 121.5(2) . . ?
C9B C8B C7B 123.09(19) . . ?
N3B C12B H12B 119.0 . . ?
N3B C12B C11B 122.0(2) . . ?
C11B C12B H12B 119.0 . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B C5B 118.9(2) . . ?
C3B C4B H4B 120.6 . . ?
N1B C1B H1B 118.9 . . ?
N1B C1B C2B 122.3(2) . . ?
C2B C1B H1B 118.9 . . ?
N2B C7B C8B 109.22(16) . . ?
N2B C7B H7BA 109.8 . . ?
N2B C7B H7BB 109.8 . . ?
C8B C7B H7BA 109.8 . . ?
C8B C7B H7BB 109.8 . . ?
H7BA C7B H7BB 108.3 . . ?
N2B C6B C5B 109.29(17) . . ?
N2B C6B H6BA 109.8 . . ?
N2B C6B H6BB 109.8 . . ?
C5B C6B H6BA 109.8 . . ?
C5B C6B H6BB 109.8 . . ?
H6BA C6B H6BB 108.3 . . ?
C11B C10B H10B 120.4 . . ?
C11B C10B C9B 119.2(2) . . ?
C9B C10B H10B 120.4 . . ?
N2B C13B H13B 114.9 . . ?
N2B C13B C14B 120.83(17) . . ?
N2B C13B C15B 120.17(17) . . ?
C14B C13B H13B 114.9 . . ?
C15B C13B H13B 114.9 . . ?
C15B C13B C14B 60.42(15) . . ?
C12B C11B C10B 118.9(2) . . ?
C12B C11B H11B 120.5 . . ?
C10B C11B H11B 120.5 . . ?
N3 C12 H12 119.0 . . ?
N3 C12 C11 122.0(2) . . ?
C11 C12 H12 119.0 . . ?
N2 C6 C5 109.68(16) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
N2 C7 C8 108.63(16) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C8B C9B C10B 119.0(2) . . ?
C8B C9B H9B 120.5 . . ?
C10B C9B H9B 120.5 . . ?
N3 C8 C7 115.06(19) . . ?
N3 C8 C9 121.4(2) . . ?
C9 C8 C7 123.6(2) . . ?
N2 C13 H13 114.8 . . ?
N2 C13 C14 120.56(17) . . ?
N2 C13 C15 120.88(17) . . ?
C14 C13 H13 114.8 . . ?
C15 C13 H13 114.8 . . ?
C15 C13 C14 60.50(15) . . ?
C1B C2B H2B 120.8 . . ?
C1B C2B C3B 118.4(2) . . ?
C3B C2B H2B 120.8 . . ?
N1 C1 C2 122.0(2) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C13 C14 H14C 117.8 . . ?
C13 C14 H14D 117.8 . . ?
C13 C14 C15 59.39(14) . . ?
H14C C14 H14D 115.0 . . ?
C15 C14 H14C 117.8 . . ?
C15 C14 H14D 117.8 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C13B C14B H14A 117.8 . . ?
C13B C14B H14B 117.8 . . ?
C13B C14B C15B 59.68(14) . . ?
H14A C14B H14B 114.9 . . ?
C15B C14B H14A 117.8 . . ?
C15B C14B H14B 117.8 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4B C3B C2B 119.4(2) . . ?
C4B C3B H3B 120.3 . . ?
C2B C3B H3B 120.3 . . ?
C13 C15 C14 60.11(14) . . ?
C13 C15 H15C 117.8 . . ?
C13 C15 H15D 117.8 . . ?
C14 C15 H15C 117.8 . . ?
C14 C15 H15D 117.8 . . ?
H15C C15 H15D 114.9 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H11 120.5 . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C13B C15B C14B 59.90(14) . . ?
C13B C15B H15A 117.8 . . ?
C13B C15B H15B 117.8 . . ?
C14B C15B H15A 117.8 . . ?
C14B C15B H15B 117.8 . . ?
H15A C15B H15B 114.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA Cl1 0.87 2.36 3.2294(18) 179.1 . yes
O1W H1WB Cl1B 0.87 2.38 3.2485(17) 174.5 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1B N3B C8B C7B 8.5(2) . . . . ?
Cu1B N3B C8B C9B -173.82(15) . . . . ?
Cu1B N3B C12B C11B 175.05(15) . . . . ?
Cu1B N2B C7B C8B 38.97(18) . . . . ?
Cu1B N2B C6B C5B -41.46(17) . . . . ?
Cu1B N2B C13B C14B 25.3(2) . . . . ?
Cu1B N2B C13B C15B -46.1(2) . . . . ?
Cu1B N1B C5B C4B -175.58(15) . . . . ?
Cu1B N1B C5B C6B 2.7(2) . . . . ?
Cu1B N1B C1B C2B 173.29(15) . . . . ?
Cu1 N1 C5 C6 2.0(2) . . . . ?
Cu1 N1 C5 C4 -175.48(15) . . . . ?
Cu1 N1 C1 C2 172.45(15) . . . . ?
Cu1 N3 C12 C11 171.46(15) . . . . ?
Cu1 N3 C8 C7 8.9(2) . . . . ?
Cu1 N3 C8 C9 -171.85(16) . . . . ?
Cu1 N2 C6 C5 -40.31(17) . . . . ?
Cu1 N2 C7 C8 43.08(17) . . . . ?
Cu1 N2 C13 C14 29.6(2) . . . . ?
Cu1 N2 C13 C15 -42.1(2) . . . . ?
N1 C5 C6 N2 27.3(2) . . . . ?
N1 C5 C4 C3 2.5(3) . . . . ?
N3B C8B C7B N2B -33.2(2) . . . . ?
N3B C8B C9B C10B -2.4(3) . . . . ?
N3B C12B C11B C10B -1.2(3) . . . . ?
N3 C12 C11 C10 -0.1(3) . . . . ?
N3 C8 C9 C10 -1.0(3) . . . . ?
N2B C13B C14B C15B -109.5(2) . . . . ?
N2B C13B C15B C14B 110.6(2) . . . . ?
N2 C7 C8 N3 -36.4(2) . . . . ?
N2 C7 C8 C9 144.38(19) . . . . ?
N2 C13 C14 C15 -110.5(2) . . . . ?
N2 C13 C15 C14 110.0(2) . . . . ?
N1B C5B C4B C3B 1.6(3) . . . . ?
N1B C5B C6B N2B 27.7(2) . . . . ?
N1B C1B C2B C3B 1.7(3) . . . . ?
C5 N1 C1 C2 -2.4(3) . . . . ?
C5B N1B C1B C2B -2.4(3) . . . . ?
C5B C4B C3B C2B -2.2(3) . . . . ?
C8B N3B C12B C11B 0.0(3) . . . . ?
C12B N3B C8B C7B -175.92(18) . . . . ?
C12B N3B C8B C9B 1.8(3) . . . . ?
C4B C5B C6B N2B -154.04(19) . . . . ?
C1B N1B C5B C4B 0.7(3) . . . . ?
C1B N1B C5B C6B 178.97(17) . . . . ?
C1B C2B C3B C4B 0.6(3) . . . . ?
C7B N2B C6B C5B -154.59(16) . . . . ?
C7B N2B C13B C14B 144.08(19) . . . . ?
C7B N2B C13B C15B 72.6(2) . . . . ?
C7B C8B C9B C10B 175.16(19) . . . . ?
C6B N2B C7B C8B 151.31(16) . . . . ?
C6B N2B C13B C14B -91.1(2) . . . . ?
C6B N2B C13B C15B -162.61(18) . . . . ?
C6B C5B C4B C3B -176.57(19) . . . . ?
C13B N2B C7B C8B -86.03(19) . . . . ?
C13B N2B C6B C5B 82.31(19) . . . . ?
C11B C10B C9B C8B 1.2(3) . . . . ?
C12 N3 C8 C7 -177.29(18) . . . . ?
C12 N3 C8 C9 2.0(3) . . . . ?
C6 N2 C7 C8 155.27(16) . . . . ?
C6 N2 C13 C14 -88.0(2) . . . . ?
C6 N2 C13 C15 -159.72(18) . . . . ?
C6 C5 C4 C3 -174.87(19) . . . . ?
C7 N2 C6 C5 -152.31(16) . . . . ?
C7 N2 C13 C14 147.54(19) . . . . ?
C7 N2 C13 C15 75.8(2) . . . . ?
C7 C8 C9 C10 178.20(19) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C9B C8B C7B N2B 149.16(19) . . . . ?
C9B C10B C11B C12B 0.5(3) . . . . ?
C8 N3 C12 C11 -1.4(3) . . . . ?
C13 N2 C6 C5 84.59(19) . . . . ?
C13 N2 C7 C8 -82.2(2) . . . . ?
C1 N1 C5 C6 177.51(17) . . . . ?
C1 N1 C5 C4 0.0(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C3 C2 C1 N1 2.2(3) . . . . ?
C4 C5 C6 N2 -155.26(18) . . . . ?
C11 C10 C9 C8 -0.5(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id KSB_240528_SDc_KSGY32
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.834
_oxdiff_exptl_absorpt_empirical_full_min 0.497
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.669(2) 52036 9169 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.331(2) 0 9169 nmt 0.9999 0.0008 0.0002 -0.0421 -1.0000 -0.0006 -0.7279
0.0006 -1.0002

_twin_special_details            
;
Component 2 rotated by 179.9584° 
around [0.94 -0.02 -0.34] (reciprocal) or [1.00 0.00 0.00] (direct)
;
####################################################################### 
# 
# 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_ksnp22
_database_code_depnum_ccdc_archive 'CCDC 2495282'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Lab, Department of Chemistry, Texas A  M University, College Station 
United States of America
;
_audit_update_record             
;
2025-10-14 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H25 Cl2 Cu N3'
_chemical_formula_sum            'C19 H25 Cl2 Cu N3'
_chemical_formula_weight         429.86
_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'
Cl Cl 0.1484 0.1585 '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'

_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                   11.8525(8)
_cell_length_b                   13.3585(9)
_cell_length_c                   13.5704(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.875(2)
_cell_angle_gamma                90
_cell_volume                     1949.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      2.432
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.517
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.2540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.5900.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.527
_exptl_crystal_size_min          0.451
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23043
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO (PHOTON 100)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.6
_diffrn_source_voltage           40.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3786
_reflns_number_total             4494
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.050
_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)+(0.0211P)²+2.0747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12)
;
_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
Cu1 Cu 0.26795(2) 0.13760(2) 0.75520(2) 0.00883(8) Uani 1 1 d . . . . .
Cl1 Cl 0.17238(5) 0.06457(4) 0.85124(4) 0.01608(12) Uani 1 1 d . . . . .
Cl2 Cl 0.36731(5) 0.00652(4) 0.68591(4) 0.01403(12) Uani 1 1 d . . . . .
N1 N 0.11558(15) 0.14707(12) 0.61573(14) 0.0107(4) Uani 1 1 d . . . . .
N2 N 0.31648(15) 0.26433(12) 0.69037(13) 0.0083(3) Uani 1 1 d . . . . .
N3 N 0.43240(16) 0.16314(12) 0.87834(14) 0.0103(4) Uani 1 1 d . . . . .
C1 C 0.00436(19) 0.10408(16) 0.59116(18) 0.0139(4) Uani 1 1 d . . . . .
H1 H -0.009295 0.069810 0.646518 0.017 Uiso 1 1 calc R U . . .
C2 C -0.0903(2) 0.10826(16) 0.48812(19) 0.0158(5) Uani 1 1 d . . . . .
H2 H -0.167572 0.076100 0.472178 0.019 Uiso 1 1 calc R U . . .
C3 C -0.0711(2) 0.16012(17) 0.40821(19) 0.0176(5) Uani 1 1 d . . . . .
H3 H -0.134725 0.163307 0.336381 0.021 Uiso 1 1 calc R U . . .
C4 C 0.0418(2) 0.20728(16) 0.43394(18) 0.0150(5) Uani 1 1 d . . . . .
H4 H 0.055599 0.245406 0.380931 0.018 Uiso 1 1 calc R U . . .
C5 C 0.13438(19) 0.19791(15) 0.53844(17) 0.0109(4) Uani 1 1 d . . . . .
C6 C 0.26371(19) 0.23880(15) 0.57291(17) 0.0112(4) Uani 1 1 d . . . . .
H6A H 0.316847 0.188301 0.559605 0.013 Uiso 1 1 calc R U . . .
H6B H 0.261175 0.299342 0.529951 0.013 Uiso 1 1 calc R U . . .
C7 C 0.45442(18) 0.26672(16) 0.73981(17) 0.0115(4) Uani 1 1 d . . . . .
H7A H 0.483046 0.336774 0.743123 0.014 Uiso 1 1 calc R U . . .
H7B H 0.485231 0.228220 0.693776 0.014 Uiso 1 1 calc R U . . .
C8 C 0.50753(19) 0.22285(15) 0.85279(17) 0.0107(4) Uani 1 1 d . . . . .
C9 C 0.6298(2) 0.24043(16) 0.92557(18) 0.0154(5) Uani 1 1 d . . . . .
H9 H 0.681391 0.283448 0.906624 0.019 Uiso 1 1 calc R U . . .
C10 C 0.6754(2) 0.19418(16) 1.02641(18) 0.0177(5) Uani 1 1 d . . . . .
H10 H 0.759633 0.203531 1.076457 0.021 Uiso 1 1 calc R U . . .
C11 C 0.5974(2) 0.13424(16) 1.05368(18) 0.0161(5) Uani 1 1 d . . . . .
H11 H 0.626461 0.102982 1.122867 0.019 Uiso 1 1 calc R U . . .
C12 C 0.4764(2) 0.12110(15) 0.97762(17) 0.0127(4) Uani 1 1 d . . . . .
H12 H 0.422041 0.080856 0.996119 0.015 Uiso 1 1 calc R U . . .
C13 C 0.25744(19) 0.35866(14) 0.70949(17) 0.0103(4) Uani 1 1 d . . . . .
H13 H 0.165485 0.347880 0.672850 0.012 Uiso 1 1 calc R U . . .
C14 C 0.2840(2) 0.45297(15) 0.65768(18) 0.0134(4) Uani 1 1 d . . . . .
H14A H 0.368724 0.477492 0.703931 0.016 Uiso 1 1 calc R U . . .
H14B H 0.281114 0.435540 0.585762 0.016 Uiso 1 1 calc R U . . .
C15 C 0.1895(2) 0.53680(16) 0.64378(19) 0.0197(5) Uani 1 1 d . . . . .
H15A H 0.177978 0.576196 0.578438 0.024 Uiso 1 1 calc R U . . .
H15B H 0.108489 0.505632 0.630241 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2243(2) 0.60870(17) 0.7398(2) 0.0233(5) Uani 1 1 d . . . . .
H16A H 0.280058 0.660982 0.733395 0.028 Uiso 1 1 calc R U . . .
H16B H 0.147831 0.642304 0.735224 0.028 Uiso 1 1 calc R U . . .
C17 C 0.2883(3) 0.55952(17) 0.8511(2) 0.0253(6) Uani 1 1 d . . . . .
H17A H 0.284421 0.605909 0.906465 0.030 Uiso 1 1 calc R U . . .
H17B H 0.377160 0.549330 0.867344 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2326(2) 0.45918(16) 0.8615(2) 0.0217(5) Uani 1 1 d . . . . .
H18A H 0.243390 0.450940 0.937408 0.026 Uiso 1 1 calc R U . . .
H18B H 0.142224 0.460129 0.814408 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2904(2) 0.36930(16) 0.83060(17) 0.0157(5) Uani 1 1 d . . . . .
H19A H 0.263868 0.307700 0.855554 0.019 Uiso 1 1 calc R U . . .
H19B H 0.381956 0.374036 0.870257 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2750(6) . ?
Cu1 Cl2 2.5036(6) . ?
Cu1 N1 1.9960(17) . ?
Cu1 N2 2.0968(17) . ?
Cu1 N3 1.9920(17) . ?
N1 C1 1.345(3) . ?
N1 C5 1.344(3) . ?
N2 C6 1.486(3) . ?
N2 C7 1.484(2) . ?
N2 C13 1.516(2) . ?
N3 C8 1.345(3) . ?
N3 C12 1.346(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 C6 1.505(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(3) . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.538(3) . ?
C13 C19 1.528(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.538(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.524(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.527(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl2 109.97(2) . . ?
N1 Cu1 Cl1 95.77(5) . . ?
N1 Cu1 Cl2 93.97(5) . . ?
N1 Cu1 N2 81.34(7) . . ?
N2 Cu1 Cl1 151.30(5) . . ?
N2 Cu1 Cl2 98.73(5) . . ?
N3 Cu1 Cl1 98.06(5) . . ?
N3 Cu1 Cl2 89.20(5) . . ?
N3 Cu1 N1 163.82(7) . . ?
N3 Cu1 N2 82.49(7) . . ?
C1 N1 Cu1 127.55(15) . . ?
C5 N1 Cu1 113.02(13) . . ?
C5 N1 C1 119.28(18) . . ?
C6 N2 Cu1 101.46(12) . . ?
C6 N2 C13 110.98(15) . . ?
C7 N2 Cu1 105.79(12) . . ?
C7 N2 C6 112.12(15) . . ?
C7 N2 C13 113.89(15) . . ?
C13 N2 Cu1 111.81(12) . . ?
C8 N3 Cu1 113.93(14) . . ?
C8 N3 C12 119.08(18) . . ?
C12 N3 Cu1 126.76(14) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(2) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(2) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.61(19) . . ?
N1 C5 C6 114.98(18) . . ?
C4 C5 C6 123.35(19) . . ?
N2 C6 C5 109.32(16) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
N2 C7 C8 111.13(16) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N3 C8 C7 116.97(17) . . ?
N3 C8 C9 121.5(2) . . ?
C9 C8 C7 121.44(19) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.3(2) . . ?
C12 C11 H11 120.9 . . ?
N3 C12 C11 122.5(2) . . ?
N3 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N2 C13 H13 106.3 . . ?
N2 C13 C14 113.88(16) . . ?
N2 C13 C19 109.51(16) . . ?
C14 C13 H13 106.3 . . ?
C19 C13 H13 106.3 . . ?
C19 C13 C14 114.00(17) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.97(18) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C14 115.5(2) . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C15 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 C15 114.65(19) . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C16 C17 C18 114.5(2) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.8(2) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C13 C19 H19A 108.4 . . ?
C13 C19 H19B 108.4 . . ?
C18 C19 C13 115.30(18) . . ?
C18 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?

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 N1 C1 C2 -173.50(15) . . . . ?
Cu1 N1 C5 C4 176.00(16) . . . . ?
Cu1 N1 C5 C6 -1.3(2) . . . . ?
Cu1 N2 C6 C5 45.18(17) . . . . ?
Cu1 N2 C7 C8 -31.30(18) . . . . ?
Cu1 N2 C13 C14 -176.63(13) . . . . ?
Cu1 N2 C13 C19 54.41(18) . . . . ?
Cu1 N3 C8 C7 4.2(2) . . . . ?
Cu1 N3 C8 C9 -173.53(16) . . . . ?
Cu1 N3 C12 C11 171.97(15) . . . . ?
N1 C1 C2 C3 -1.4(3) . . . . ?
N1 C5 C6 N2 -31.8(2) . . . . ?
N2 C7 C8 N3 19.7(2) . . . . ?
N2 C7 C8 C9 -162.61(18) . . . . ?
N2 C13 C14 C15 160.13(17) . . . . ?
N2 C13 C19 C18 -177.61(18) . . . . ?
N3 C8 C9 C10 0.8(3) . . . . ?
C1 N1 C5 C4 0.1(3) . . . . ?
C1 N1 C5 C6 -177.21(18) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 2.5(3) . . . . ?
C3 C4 C5 N1 -2.2(3) . . . . ?
C3 C4 C5 C6 174.89(19) . . . . ?
C4 C5 C6 N2 150.98(19) . . . . ?
C5 N1 C1 C2 1.7(3) . . . . ?
C6 N2 C7 C8 -141.05(17) . . . . ?
C6 N2 C13 C14 -64.1(2) . . . . ?
C6 N2 C13 C19 166.91(17) . . . . ?
C7 N2 C6 C5 157.65(16) . . . . ?
C7 N2 C13 C14 63.5(2) . . . . ?
C7 N2 C13 C19 -65.4(2) . . . . ?
C7 C8 C9 C10 -176.83(19) . . . . ?
C8 N3 C12 C11 -2.1(3) . . . . ?
C8 C9 C10 C11 -2.0(3) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C10 C11 C12 N3 0.9(3) . . . . ?
C12 N3 C8 C7 179.00(18) . . . . ?
C12 N3 C8 C9 1.3(3) . . . . ?
C13 N2 C6 C5 -73.7(2) . . . . ?
C13 N2 C7 C8 91.90(19) . . . . ?
C13 C14 C15 C16 89.8(2) . . . . ?
C14 C13 C19 C18 53.5(3) . . . . ?
C14 C15 C16 C17 -37.8(3) . . . . ?
C15 C16 C17 C18 -41.6(3) . . . . ?
C16 C17 C18 C19 89.5(3) . . . . ?
C17 C18 C19 C13 -71.3(3) . . . . ?
C19 C13 C14 C15 -73.2(2) . . . . ?

_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_ksgy33
_database_code_depnum_ccdc_archive 'CCDC 2495277'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Lab, Department of Chemistry, Texas A  M University, College Station 
United States of America
;
_audit_update_record             
;
2025-10-14 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
sundaravel.k@gmail.com
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H21 Cl2 Cu N3'
_chemical_formula_sum            'C17 H21 Cl2 Cu N3'
_chemical_formula_weight         401.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNSCuClO
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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      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                   8.01600(10)
_cell_length_b                   13.9160(2)
_cell_length_c                   15.2343(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.4400(10)
_cell_angle_gamma                90
_cell_volume                     1697.86(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14101
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.6650
_cell_measurement_theta_min      4.3330
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    4.714
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             828
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0089
0 0 1 0.0135
1 0 0 0.0052
-1 0 0 0.0251
0 1 0 0.0571
0 -1 0 0.0487

_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -0.0000 -1.0000 0.0586 -0.0756 0.0330
-0.0000 0.0000 1.0000 -0.0586 0.0756 -0.0330
1.0000 -0.0000 0.0000 0.1382 0.1308 0.0284
-1.0000 0.0000 -0.0000 -0.1382 -0.1308 -0.0284
-0.0000 1.0000 -0.0000 0.0368 -0.0164 -0.1032
0.0000 -1.0000 0.0000 -0.0368 0.0164 0.1032

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20646
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_min         4.305
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 121.00   0.50    0.10    --   48.16  47.00 106.59  172
  2  ω     36.00  85.00   0.50    0.10    --   48.16  47.00 106.59   98
  3  ω    -17.00  11.00   0.50    0.10    --   48.16 -19.00 120.00   56
  4  ω    -23.00  12.00   0.50    0.10    --   48.16 -19.00 -30.00   70
  5  ω    -26.00  25.00   0.50    0.10    --   48.16 -28.00-104.00  102
  6  ω     39.00  71.00   0.50    0.10    --   48.16  47.00-147.63   64
  7  ω     36.00 116.00   0.50    0.10    --   48.16  45.00-172.80  160
  8  ω     51.00 100.00   0.50    0.10    --   48.16  46.00-128.46   98
  9  ω     36.00 122.00   0.50    0.10    --   48.16  28.00  57.00  172
 10  ω     36.00 120.00   0.50    0.10    --   48.16  45.00 170.73  168
 11  ω     95.00 120.00   0.50    0.10    --   48.16  45.00 170.73   50
 12  ω    112.00 165.00   0.50    0.50    --  113.25  77.00  60.00  106
 13  ω    138.00 178.00   0.50    0.50    --  113.25  61.00  90.00   80
 14  ω    106.00 132.00   0.50    0.50    --  113.25  61.00  90.00   52
 15  ω    106.00 135.00   0.50    0.50    --  113.25  61.00 120.00   58
 16  ω    140.00 175.00   0.50    0.50    --  113.25  61.00 120.00   70
 17  ω    107.00 152.00   0.50    0.50    --  113.25  61.00 150.00   90
 18  ω    105.00 135.00   0.50    0.50    --  113.25  45.00 120.00   60
 19  ω    103.00 129.00   0.50    0.50    --  113.25  45.00 150.00   52
 20  ω    102.00 163.00   0.50    0.50    --  113.25  45.00-120.00  122
 21  ω    152.00 178.00   0.50    0.50    --  113.25  45.00-150.00   52
 22  ω    106.00 137.00   0.50    0.50    --  113.25  61.00-180.00   62
 23  ω    101.00 127.00   0.50    0.50    --  113.25  45.00-180.00   52
 24  ω    128.00 154.00   0.50    0.50    --  113.25  45.00-180.00   52
 25  ω    106.00 139.00   0.50    0.50    --  113.25  61.00-150.00   66
 26  ω    101.00 131.00   0.50    0.50    --  113.25  45.00-150.00   60
 27  ω    102.00 135.00   0.50    0.50    --  113.25  15.00 -30.00   66
 28  ω    105.00 140.00   0.50    0.50    --  113.25  30.00  30.00   70
 29  ω    101.00 178.00   0.50    0.50    --  113.25  28.00  57.00  154
 30  ω    142.00 168.00   0.50    0.50    --  113.25  30.00  30.00   52
 31  ω     43.00  75.00   0.50    0.50    --  113.25 -61.00   0.00   64
 32  ω     47.00  73.00   0.50    0.50    --  113.25 -61.00  60.00   52
 33  ω     45.00  72.00   0.50    0.50    --  113.25 -61.00  90.00   54
 34  ω     44.00  70.00   0.50    0.50    --  113.25 -61.00 150.00   52
 35  ω     46.00  74.00   0.50    0.50    --  113.25 -61.00 -30.00   56
 36  ω     47.00  75.00   0.50    0.50    --  113.25 -61.00-180.00   56
 37  ω     42.00  95.00   0.50    0.50    --  113.25 -95.00 -90.00  106
 38  ω     45.00 109.00   0.50    0.50    --  113.25-125.00-180.00  128
 39  ω     71.00 104.00   0.50    0.50    --  113.25 -95.00 -60.00   66
 40  ω     42.00 105.00   0.50    0.50    --  113.25 -95.00 -30.00  126
 41  ω     45.00  70.00   0.50    0.50    --  113.25-125.00  30.00   50
 42  ω     74.00 105.00   0.50    0.50    --  113.25 -95.00  30.00   62
 43  ω     78.00 106.00   0.50    0.50    --  113.25 -95.00  90.00   56
 44  ω     42.00  70.00   0.50    0.50    --  113.25 -95.00  90.00   56
 45  ω     49.00  74.00   0.50    0.50    --  113.25 -95.00  60.00   50
 46  ω    -25.00  26.00   0.50    0.10    --  -48.16  28.00  57.00  102
 47  ω    -49.00 -20.00   0.50    0.50    --  -91.75  45.00 -90.00   58
;
_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      0.1381582000
_diffrn_orient_matrix_UB_12      0.0367925000
_diffrn_orient_matrix_UB_13      -0.0586452000
_diffrn_orient_matrix_UB_21      0.1308169000
_diffrn_orient_matrix_UB_22      -0.0163663000
_diffrn_orient_matrix_UB_23      0.0755769000
_diffrn_orient_matrix_UB_31      0.0284015000
_diffrn_orient_matrix_UB_32      -0.1031630000
_diffrn_orient_matrix_UB_33      -0.0329526000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           '1 mA'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           '50 kV'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3259
_reflns_number_total             3452
_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 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.103a 64-bit (release 20-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.063
_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)+(0.0322P)²+1.2268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          
;
Crystal was chosen and cut to appropriate size and 
remove the satellite crystal along with polycrystalline 
material.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12)
;
_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
Cu1 Cu 0.44755(3) 0.23500(2) 0.72287(2) 0.01488(8) Uani 1 1 d . . . . .
Cl1 Cl 0.31270(5) 0.14237(3) 0.82030(2) 0.01999(10) Uani 1 1 d . . . . .
Cl2 Cl 0.65771(5) 0.28162(3) 0.82097(2) 0.01880(10) Uani 1 1 d . . . . .
N1 N 0.26498(17) 0.35260(10) 0.72362(9) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.53118(16) 0.32403(9) 0.62237(8) 0.0139(3) Uani 1 1 d . . . . .
N3 N 0.38214(16) 0.14979(10) 0.61963(9) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.1145(2) 0.35610(13) 0.75940(11) 0.0218(3) Uani 1 1 d . . . . .
H1 H 0.069852 0.298922 0.783103 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0226(2) 0.44002(14) 0.76289(12) 0.0251(4) Uani 1 1 d . . . . .
H2 H -0.084317 0.440162 0.787559 0.030 Uiso 1 1 calc R U . . .
C3 C 0.0892(2) 0.52442(14) 0.72962(12) 0.0267(4) Uani 1 1 d . . . . .
H3 H 0.029569 0.583257 0.732325 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2441(2) 0.52095(13) 0.69253(12) 0.0236(4) Uani 1 1 d . . . . .
H4 H 0.292786 0.577410 0.669644 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3270(2) 0.43320(12) 0.68946(10) 0.0187(3) Uani 1 1 d . . . . .
C6 C 0.4956(2) 0.42398(12) 0.64956(11) 0.0195(3) Uani 1 1 d . . . . .
H6A H 0.499454 0.466740 0.597745 0.023 Uiso 1 1 calc R U . . .
H6B H 0.583384 0.445307 0.692948 0.023 Uiso 1 1 calc R U . . .
C7 C 0.42591(19) 0.29884(12) 0.54258(10) 0.0162(3) Uani 1 1 d . . . . .
H7A H 0.487352 0.314514 0.489410 0.019 Uiso 1 1 calc R U . . .
H7B H 0.322524 0.337821 0.541317 0.019 Uiso 1 1 calc R U . . .
C8 C 0.38080(18) 0.19385(12) 0.54133(10) 0.0151(3) Uani 1 1 d . . . . .
C9 C 0.3338(2) 0.14650(12) 0.46397(10) 0.0178(3) Uani 1 1 d . . . . .
H9 H 0.334465 0.179028 0.409156 0.021 Uiso 1 1 calc R U . . .
C10 C 0.2861(2) 0.05113(12) 0.46808(11) 0.0201(3) Uani 1 1 d . . . . .
H10 H 0.252463 0.017413 0.416062 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2878(2) 0.00526(12) 0.54896(11) 0.0209(3) Uani 1 1 d . . . . .
H11 H 0.255397 -0.060181 0.553330 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3375(2) 0.05678(12) 0.62291(11) 0.0190(3) Uani 1 1 d . . . . .
H12 H 0.340219 0.025309 0.678293 0.023 Uiso 1 1 calc R U . . .
C13 C 0.71425(19) 0.31596(12) 0.60765(10) 0.0167(3) Uani 1 1 d . . . . .
H13 H 0.774819 0.328007 0.665341 0.020 Uiso 1 1 calc R U . . .
C14 C 0.7846(2) 0.38655(14) 0.54061(12) 0.0250(4) Uani 1 1 d . . . . .
H14A H 0.710890 0.390391 0.486920 0.030 Uiso 1 1 calc R U . . .
H14B H 0.797987 0.451654 0.566152 0.030 Uiso 1 1 calc R U . . .
C15 C 0.9536(2) 0.34312(18) 0.52050(15) 0.0387(5) Uani 1 1 d . . . . .
H15A H 1.044461 0.377304 0.553616 0.046 Uiso 1 1 calc R U . . .
H15B H 0.973324 0.348330 0.456962 0.046 Uiso 1 1 calc R U . . .
C16 C 0.9487(2) 0.23652(16) 0.54850(15) 0.0331(4) Uani 1 1 d . . . . .
H16A H 0.977295 0.194231 0.499093 0.040 Uiso 1 1 calc R U . . .
H16B H 1.028947 0.224511 0.598510 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7690(2) 0.21773(13) 0.57541(12) 0.0239(4) Uani 1 1 d . . . . .
H17A H 0.697563 0.195863 0.524702 0.029 Uiso 1 1 calc R U . . .
H17B H 0.766145 0.169125 0.622776 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2737(4) . ?
Cu1 Cl2 2.2974(4) . ?
Cu1 N1 2.1957(14) . ?
Cu1 N2 2.1014(13) . ?
Cu1 N3 2.0211(13) . ?
N1 C1 1.346(2) . ?
N1 C5 1.341(2) . ?
N2 C6 1.482(2) . ?
N2 C7 1.4916(19) . ?
N2 C13 1.4982(19) . ?
N3 C8 1.341(2) . ?
N3 C12 1.344(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(2) . ?
C5 C6 1.511(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.505(2) . ?
C8 C9 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(2) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.541(2) . ?
C13 C17 1.523(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.545(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.537(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl2 95.236(16) . . ?
N1 Cu1 Cl1 94.80(4) . . ?
N1 Cu1 Cl2 104.87(4) . . ?
N2 Cu1 Cl1 170.11(4) . . ?
N2 Cu1 Cl2 93.42(4) . . ?
N2 Cu1 N1 78.33(5) . . ?
N3 Cu1 Cl1 93.47(4) . . ?
N3 Cu1 Cl2 146.17(4) . . ?
N3 Cu1 N1 106.89(5) . . ?
N3 Cu1 N2 81.90(5) . . ?
C1 N1 Cu1 129.66(12) . . ?
C5 N1 Cu1 111.30(11) . . ?
C5 N1 C1 118.72(15) . . ?
C6 N2 Cu1 106.17(9) . . ?
C6 N2 C7 109.84(12) . . ?
C6 N2 C13 108.25(12) . . ?
C7 N2 Cu1 105.56(9) . . ?
C7 N2 C13 112.59(12) . . ?
C13 N2 Cu1 114.19(10) . . ?
C8 N3 Cu1 114.58(11) . . ?
C8 N3 C12 118.77(14) . . ?
C12 N3 Cu1 126.63(11) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.31(17) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.95(16) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.84(17) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.75(17) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.38(16) . . ?
N1 C5 C6 115.97(14) . . ?
C4 C5 C6 121.62(16) . . ?
N2 C6 C5 112.20(13) . . ?
N2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.45(12) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N3 C8 C7 116.10(14) . . ?
N3 C8 C9 121.99(15) . . ?
C9 C8 C7 121.86(14) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.85(15) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.30(15) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.54(16) . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 122.55(15) . . ?
N3 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N2 C13 H13 107.3 . . ?
N2 C13 C14 116.10(13) . . ?
N2 C13 C17 114.40(13) . . ?
C14 C13 H13 107.3 . . ?
C17 C13 H13 107.3 . . ?
C17 C13 C14 103.87(14) . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 C13 103.51(15) . . ?
C15 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
C14 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
C14 C15 C16 106.97(16) . . ?
H15A C15 H15B 108.6 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C15 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 C15 105.79(15) . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
C13 C17 C16 102.69(15) . . ?
C13 C17 H17A 111.2 . . ?
C13 C17 H17B 111.2 . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?

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 N1 C1 C2 172.24(13) . . . . ?
Cu1 N1 C5 C4 -171.74(13) . . . . ?
Cu1 N1 C5 C6 6.48(17) . . . . ?
Cu1 N2 C6 C5 -41.41(15) . . . . ?
Cu1 N2 C7 C8 -33.79(14) . . . . ?
Cu1 N2 C13 C14 -174.52(11) . . . . ?
Cu1 N2 C13 C17 64.46(15) . . . . ?
Cu1 N3 C8 C7 -0.60(17) . . . . ?
Cu1 N3 C8 C9 -178.01(12) . . . . ?
Cu1 N3 C12 C11 177.15(12) . . . . ?
N1 C1 C2 C3 -1.2(3) . . . . ?
N1 C5 C6 N2 23.5(2) . . . . ?
N2 C7 C8 N3 24.41(19) . . . . ?
N2 C7 C8 C9 -158.18(14) . . . . ?
N2 C13 C14 C15 -164.23(15) . . . . ?
N2 C13 C17 C16 168.86(14) . . . . ?
N3 C8 C9 C10 0.4(2) . . . . ?
C1 N1 C5 C4 2.4(2) . . . . ?
C1 N1 C5 C6 -179.41(14) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 N1 -2.2(3) . . . . ?
C3 C4 C5 C6 179.65(16) . . . . ?
C4 C5 C6 N2 -158.23(15) . . . . ?
C5 N1 C1 C2 -0.6(2) . . . . ?
C6 N2 C7 C8 -147.86(13) . . . . ?
C6 N2 C13 C14 -56.51(17) . . . . ?
C6 N2 C13 C17 -177.53(14) . . . . ?
C7 N2 C6 C5 72.27(16) . . . . ?
C7 N2 C13 C14 65.11(18) . . . . ?
C7 N2 C13 C17 -55.91(18) . . . . ?
C7 C8 C9 C10 -176.86(14) . . . . ?
C8 N3 C12 C11 -1.0(2) . . . . ?
C8 C9 C10 C11 -0.6(2) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C10 C11 C12 N3 0.9(3) . . . . ?
C12 N3 C8 C7 177.80(13) . . . . ?
C12 N3 C8 C9 0.4(2) . . . . ?
C13 N2 C6 C5 -164.43(13) . . . . ?
C13 N2 C7 C8 91.42(15) . . . . ?
C13 C14 C15 C16 19.3(2) . . . . ?
C14 C13 C17 C16 41.30(17) . . . . ?
C14 C15 C16 C17 5.9(2) . . . . ?
C15 C16 C17 C13 -28.9(2) . . . . ?
C17 C13 C14 C15 -37.73(18) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id KSB_240528_SDc_KSGY33
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.260
_oxdiff_exptl_absorpt_empirical_full_min 0.809
