# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_unsw_s3_auto
_database_code_depnum_ccdc_archive 'CCDC 2432274'
loop_
_audit_author_name
_audit_author_address
'Mohan Bhadbhade'
;University of New South Wales
Australia
;
_audit_update_record             
;
2025-03-19 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_audit_creation_date             2024-08-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 N2 O3'
_chemical_formula_sum            'C11 H10 N2 O3'
_chemical_formula_weight         218.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N2 O3'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.8990(5)
_cell_length_b                   10.5835(11)
_cell_length_c                   12.1200(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.187(7)
_cell_angle_gamma                90
_cell_volume                     990.39(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1036
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      67.4500
_cell_measurement_theta_min      5.6230
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 6 -3 0.0197
-1 -6 3 0.0197
-4 3 6 0.0172
-3 -3 6 0.0180
3 3 -6 0.0180
1 0 1 0.0063
-1 0 -1 0.0053

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
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
1.4041 6.2679 -2.7726 0.7063 -0.6693 -0.2308
-1.4041 -6.2679 2.7726 -0.7063 0.6693 0.2308
-3.5676 2.9928 5.5559 0.1956 -0.1768 0.9646
-3.3369 -3.2154 5.6700 -0.4498 0.4314 0.7820
3.3369 3.2154 -5.6700 0.4498 -0.4314 -0.7820
0.9992 -0.0011 0.9967 -0.1816 -0.1822 -0.0351
-0.9992 0.0011 -0.9967 0.1816 0.1822 0.0351

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5693
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.368
_diffrn_reflns_theta_min         5.605
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  -3.00   0.50    2.00    --  -41.84 113.00 179.00  148
  2  ω     19.00  66.00   0.50    2.00    --   41.84-113.00  88.00   94
  3  ω     23.00  48.00   0.50    2.00    --   45.00-113.00  88.00   50
  4  ω   -141.00 -97.00   0.50    8.00    -- -103.00-113.00  88.00   88
  5  ω    -89.00 -56.00   0.50    8.00    -- -103.00 113.00 179.00   66
  6  ω     -6.00  32.00   0.50    2.00    --  -41.84  38.00 -90.00   76
  7  ω    -13.00  28.00   0.50    2.00    --  -41.84  38.00 -60.00   82
  8  ω     -2.00  35.00   0.50    2.00    --  -41.84  38.00 -30.00   74
  9  ω     33.00 118.00   0.50    2.00    --   41.84  38.00  90.00  170
 10  ω   -143.00 -89.00   0.50    8.00    -- -103.00 -19.00 120.00  108
 11  ω   -133.00 -89.00   0.50    8.00    -- -103.00 -19.00-120.00   88
 12  ω   -121.00 -95.00   0.50    8.00    -- -103.00 -38.00 -90.00   52
 13  ω    -91.00 -65.00   0.50    8.00    -- -103.00 103.00  89.43   52
 14  ω   -165.00-133.00   0.50    8.00    -- -103.00 -38.00 -90.00   64
 15  ω    -63.00 -33.00   0.50    8.00    -- -103.00 126.00   0.00   60
 16  ω    -62.00 -31.00   0.50    8.00    -- -103.00  77.00 150.00   62
 17  ω    -92.00 -64.00   0.50    8.00    -- -103.00  96.00 149.26   56
 18  ω    -89.00 -40.00   0.50    8.00    -- -103.00  93.00  62.22   98
 19  ω    -59.00 -31.00   0.50    8.00    -- -103.00 126.00  60.00   56
 20  ω    -58.00 -33.00   0.50    8.00    -- -103.00  77.00  90.00   50
 21  ω    -97.00 -64.00   0.50    8.00    -- -103.00 115.00  97.14   66
 22  ω    -99.00 -35.00   0.50    8.00    -- -103.00 126.00 150.00  128
 23  ω    -69.00 -31.00   0.50    8.00    -- -103.00  77.00 -60.00   76
 24  ω    -68.00 -30.50   0.50    8.00    -- -103.00  77.00 -30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0997867000
_diffrn_orient_matrix_UB_12      0.0987334000
_diffrn_orient_matrix_UB_13      -0.0820631000
_diffrn_orient_matrix_UB_21      -0.1258341000
_diffrn_orient_matrix_UB_22      -0.1037006000
_diffrn_orient_matrix_UB_23      -0.0567712000
_diffrn_orient_matrix_UB_31      -0.1182354000
_diffrn_orient_matrix_UB_32      0.0265531000
_diffrn_orient_matrix_UB_33      0.0833943000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1169
_reflns_number_total             1886
_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 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1886
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.027
_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)+(0.0605P)²+0.0216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), 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
O1 O 0.4626(2) 0.68767(19) 0.41693(15) 0.0460(5) Uani 1 1 d . . . . .
H1 H 0.512290 0.711177 0.481906 0.069 Uiso 1 1 calc R U . . .
O2 O 0.8239(3) 0.2956(2) 0.28017(16) 0.0550(6) Uani 1 1 d . . . . .
H2 H 0.788804 0.278609 0.211430 0.083 Uiso 1 1 calc R U . . .
O3 O 0.6003(3) 0.2858(2) 0.09902(16) 0.0631(7) Uani 1 1 d . . . . .
N1 N 0.1248(3) 0.6962(2) 0.11133(17) 0.0403(6) Uani 1 1 d . . . . .
N2 N 0.3170(2) 0.5771(2) 0.22283(15) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.5492(3) 0.5886(3) 0.3850(2) 0.0353(6) Uani 1 1 d . . . . .
C2 C 0.7050(3) 0.5442(3) 0.4506(2) 0.0390(6) Uani 1 1 d . . . . .
H2A H 0.751766 0.582716 0.521201 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7910(3) 0.4453(3) 0.4137(2) 0.0385(6) Uani 1 1 d . . . . .
H3 H 0.895064 0.414427 0.460017 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7271(3) 0.3902(3) 0.3096(2) 0.0378(6) Uani 1 1 d . . . . .
C5 C 0.5690(3) 0.4301(3) 0.24094(19) 0.0342(6) Uani 1 1 d . . . . .
C6 C 0.4809(3) 0.5303(3) 0.2832(2) 0.0323(6) Uani 1 1 d . . . . .
C7 C 0.5068(3) 0.3654(3) 0.1313(2) 0.0400(7) Uani 1 1 d . . . . .
C8 C 0.3379(4) 0.3892(3) 0.0543(2) 0.0538(8) Uani 1 1 d . . . . .
H8A H 0.328040 0.479064 0.034646 0.081 Uiso 1 1 calc R U . . .
H8B H 0.244145 0.365382 0.091835 0.081 Uiso 1 1 calc R U . . .
H8C H 0.329609 0.338794 -0.014439 0.081 Uiso 1 1 calc R U . . .
C9 C 0.1568(3) 0.5379(3) 0.2360(2) 0.0519(9) Uani 1 1 d . . . . .
H9 H 0.132239 0.471865 0.283328 0.062 Uiso 1 1 calc R U . . .
C10 C 0.0411(3) 0.6128(3) 0.1674(2) 0.0508(8) Uani 1 1 d . . . . .
H10 H -0.080953 0.608094 0.159416 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2896(3) 0.6727(2) 0.1479(2) 0.0358(6) Uani 1 1 d . . . . .
H11 H 0.379653 0.717877 0.124272 0.043 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
O1 H1 0.8400 . ?
O1 C1 1.352(3) . ?
O2 H2 0.8400 . ?
O2 C4 1.353(3) . ?
O3 C7 1.237(3) . ?
N1 C10 1.366(4) . ?
N1 C11 1.307(3) . ?
N2 C6 1.434(3) . ?
N2 C9 1.372(3) . ?
N2 C11 1.346(3) . ?
C1 C2 1.398(3) . ?
C1 C6 1.383(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.372(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(4) . ?
C4 C5 1.412(3) . ?
C5 C6 1.422(4) . ?
C5 C7 1.483(3) . ?
C7 C8 1.479(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.354(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 109.5 . . ?
C4 O2 H2 109.5 . . ?
C11 N1 C10 105.1(2) . . ?
C9 N2 C6 126.2(2) . . ?
C11 N2 C6 127.1(2) . . ?
C11 N2 C9 106.5(2) . . ?
O1 C1 C2 122.4(2) . . ?
O1 C1 C6 118.4(2) . . ?
C6 C1 C2 119.2(2) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
O2 C4 C3 115.8(2) . . ?
O2 C4 C5 123.0(2) . . ?
C3 C4 C5 121.2(2) . . ?
C4 C5 C6 116.7(2) . . ?
C4 C5 C7 118.4(2) . . ?
C6 C5 C7 124.9(2) . . ?
C1 C6 N2 116.2(2) . . ?
C1 C6 C5 121.7(2) . . ?
C5 C6 N2 122.1(2) . . ?
O3 C7 C5 119.4(2) . . ?
O3 C7 C8 115.8(2) . . ?
C8 C7 C5 124.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 127.1 . . ?
C10 C9 N2 105.7(3) . . ?
C10 C9 H9 127.1 . . ?
N1 C10 H10 124.8 . . ?
C9 C10 N1 110.4(2) . . ?
C9 C10 H10 124.8 . . ?
N1 C11 N2 112.2(2) . . ?
N1 C11 H11 123.9 . . ?
N2 C11 H11 123.9 . . ?

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
O1 C1 C2 C3 -178.4(2) . . . . ?
O1 C1 C6 N2 -3.2(3) . . . . ?
O1 C1 C6 C5 176.5(2) . . . . ?
O2 C4 C5 C6 179.7(3) . . . . ?
O2 C4 C5 C7 -0.2(4) . . . . ?
N2 C9 C10 N1 0.7(4) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C2 C1 C6 N2 177.3(2) . . . . ?
C2 C1 C6 C5 -3.0(4) . . . . ?
C2 C3 C4 O2 178.4(2) . . . . ?
C2 C3 C4 C5 -2.8(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C3 C4 C5 C7 -179.0(2) . . . . ?
C4 C5 C6 N2 -178.3(2) . . . . ?
C4 C5 C6 C1 2.0(4) . . . . ?
C4 C5 C7 O3 -5.5(4) . . . . ?
C4 C5 C7 C8 174.9(3) . . . . ?
C6 N2 C9 C10 176.3(3) . . . . ?
C6 N2 C11 N1 -177.0(2) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C6 C5 C7 O3 174.6(3) . . . . ?
C6 C5 C7 C8 -5.0(4) . . . . ?
C7 C5 C6 N2 1.6(4) . . . . ?
C7 C5 C6 C1 -178.1(2) . . . . ?
C9 N2 C6 C1 -87.3(3) . . . . ?
C9 N2 C6 C5 93.0(3) . . . . ?
C9 N2 C11 N1 -0.8(3) . . . . ?
C10 N1 C11 N2 1.2(3) . . . . ?
C11 N1 C10 C9 -1.2(3) . . . . ?
C11 N2 C6 C1 88.2(3) . . . . ?
C11 N2 C6 C5 -91.5(3) . . . . ?
C11 N2 C9 C10 0.1(3) . . . . ?

_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 1.752
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# 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_sang_d10_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2432275'
loop_
_audit_author_name
_audit_author_address
'Mohan Bhadbhade'
;University of New South Wales
Australia
;
_audit_update_record             
;
2025-03-19 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 Cu N5 O3, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C28 H22 Cl2 Cu N6 O11'
_chemical_formula_weight         752.95
_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 0.0181 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                   8.4620(11)
_cell_length_b                   12.2061(17)
_cell_length_c                   16.491(3)
_cell_angle_alpha                69.700(9)
_cell_angle_beta                 77.652(9)
_cell_angle_gamma                72.490(9)
_cell_volume                     1512.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1223
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      42.804
_cell_measurement_theta_min      2.884
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.289
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1592 before and 0.1009 after correction.
The Ratio of minimum to maximum transmission is 0.6682.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'bluish green'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             766
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2426
_diffrn_reflns_av_unetI/netI     0.1373
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29155
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        59.914
_diffrn_reflns_theta_max         59.914
_diffrn_reflns_theta_min         2.879
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2320
_reflns_number_total             4298
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.034
_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)+(0.0952P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.2020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C2AC(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.36500(13) 0.61536(9) 0.71450(8) 0.0480(4) Uani 1 1 d . . . . .
O1 O 0.1784(7) 1.0998(6) 0.3556(4) 0.0735(19) Uani 1 1 d . . . . .
O2 O 0.4305(8) 1.0495(6) 0.1697(4) 0.083(2) Uani 1 1 d . . . . .
O3 O 0.7777(7) 0.7971(5) 0.4356(4) 0.0657(17) Uani 1 1 d . . . . .
N1 N 0.5514(7) 0.6052(5) 0.7786(4) 0.0435(17) Uani 1 1 d . . . . .
N2 N 0.3412(7) 0.4786(5) 0.8131(4) 0.0407(16) Uani 1 1 d . . . . .
N3 N 0.1745(7) 0.5757(5) 0.6849(4) 0.0465(17) Uani 1 1 d . . . . .
N4 N 0.3878(7) 0.7555(5) 0.6121(5) 0.0463(17) Uani 1 1 d . . . . .
N5 N 0.4396(7) 0.8638(5) 0.4766(4) 0.0444(16) Uani 1 1 d . . . . .
C00Z C 0.2375(11) 1.0126(8) 0.3292(7) 0.063(3) Uani 1 1 d . . . . .
C1 C 0.6534(9) 0.6791(6) 0.7563(6) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.641334 0.745278 0.704422 0.058 Uiso 1 1 calc R U . . .
C2 C 0.7764(9) 0.6621(7) 0.8068(6) 0.051(2) Uani 1 1 d . . . . .
H2 H 0.848245 0.715112 0.788951 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7926(9) 0.5678(7) 0.8827(6) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.875059 0.555138 0.918314 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6880(9) 0.4923(7) 0.9062(6) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.698656 0.425923 0.957999 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5646(8) 0.5132(6) 0.8535(5) 0.0421(19) Uani 1 1 d . . . . .
C6 C 0.4446(9) 0.4398(6) 0.8749(5) 0.0406(19) Uani 1 1 d . . . . .
C7 C 0.4259(9) 0.3424(6) 0.9489(6) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.499337 0.313481 0.992131 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2974(10) 0.2890(7) 0.9575(6) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.280229 0.224619 1.008456 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1942(10) 0.3277(7) 0.8937(6) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.107080 0.290258 0.899696 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2205(9) 0.4224(7) 0.8206(6) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.1296(9) 0.4757(7) 0.7416(6) 0.052(2) Uani 1 1 d . . . . .
C12 C 0.0140(9) 0.4257(7) 0.7268(6) 0.055(2) Uani 1 1 d . . . . .
H12 H -0.015831 0.356796 0.768989 0.066 Uiso 1 1 calc R U . . .
C13 C -0.0555(11) 0.4781(9) 0.6502(7) 0.067(3) Uani 1 1 d . . . . .
H13 H -0.133374 0.445595 0.637884 0.081 Uiso 1 1 calc R U . . .
C14 C -0.0098(10) 0.5791(9) 0.5915(7) 0.066(3) Uani 1 1 d . . . . .
H14 H -0.056406 0.616949 0.538050 0.079 Uiso 1 1 calc R U . . .
C15 C 0.1038(10) 0.6252(7) 0.6103(6) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.133346 0.694737 0.568870 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3009(10) 0.8746(7) 0.6031(6) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.231955 0.904374 0.648294 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3304(10) 0.9409(7) 0.5197(6) 0.056(2) Uani 1 1 d . . . . .
H17 H 0.284796 1.024732 0.495152 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4691(10) 0.7540(7) 0.5362(6) 0.047(2) Uani 1 1 d . . . . .
H18 H 0.541192 0.683571 0.524043 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5100(10) 0.8943(7) 0.3896(6) 0.051(2) Uani 1 1 d . . . . .
C20 C 0.4249(10) 0.9617(7) 0.3214(6) 0.051(2) Uani 1 1 d . . . . .
C21 C 0.5110(12) 0.9869(8) 0.2320(7) 0.067(3) Uani 1 1 d . . . . .
C22 C 0.6909(11) 0.9377(8) 0.2192(7) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.747106 0.953325 0.161528 0.083 Uiso 1 1 calc R U . . .
C23 C 0.7786(11) 0.8725(8) 0.2844(6) 0.061(2) Uani 1 1 d . . . . .
H23 H 0.895446 0.841601 0.272703 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6999(10) 0.8471(7) 0.3739(6) 0.053(2) Uani 1 1 d . . . . .
C25 C 0.1343(12) 0.9572(8) 0.3011(8) 0.081(3) Uani 1 1 d . . . . .
H25A H 0.095614 0.895377 0.351194 0.122 Uiso 1 1 calc R U . . .
H25B H 0.201126 0.920135 0.256611 0.122 Uiso 1 1 calc R U . . .
H25C H 0.037803 1.019345 0.276658 0.122 Uiso 1 1 calc R U . . .
Cl1A Cl 0.1400(2) 0.75597(17) 0.88055(14) 0.0514(6) Uani 1 1 d . . . . .
O1A O 0.0065(7) 0.8521(5) 0.8965(4) 0.080(2) Uani 1 1 d . . . . .
O2A O 0.2928(7) 0.7613(5) 0.9019(4) 0.0677(18) Uani 1 1 d . . . . .
O4A O 0.1023(7) 0.6430(5) 0.9324(4) 0.0644(17) Uani 1 1 d . . . . .
O O 0.1591(6) 0.7631(4) 0.7906(4) 0.0559(15) Uani 1 1 d . . . . .
Cl1B Cl 0.5620(3) 0.36124(18) 0.64223(16) 0.0631(7) Uani 1 1 d . . . . .
O1B O 0.5692(10) 0.2870(6) 0.7315(5) 0.096(2) Uani 1 1 d . . . . .
O2B O 0.5608(6) 0.4831(5) 0.6332(4) 0.0588(16) Uani 1 1 d . . . . .
O3B O 0.7014(7) 0.3145(5) 0.5872(4) 0.0657(17) Uani 1 1 d . . . . .
O4B O 0.4077(7) 0.3607(6) 0.6172(5) 0.082(2) Uani 1 1 d . . . . .
N1AC N -0.0781(13) 1.1738(9) 0.8824(7) 0.099(3) Uani 1 1 d . . . . .
C1AC C -0.1711(13) 1.1184(9) 0.9209(7) 0.066(3) Uani 1 1 d . . . . .
C2AC C -0.2880(13) 1.0489(10) 0.9656(8) 0.096(4) Uani 1 1 d . . . . .
H2AA H -0.346934 1.041505 0.923393 0.145 Uiso 1 1 calc R U . . .
H2AB H -0.368565 1.088593 1.005362 0.145 Uiso 1 1 calc R U . . .
H2AC H -0.229431 0.968534 0.998940 0.145 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
Cu01 N1 2.031(6) . ?
Cu01 N2 1.910(6) . ?
Cu01 N3 2.011(7) . ?
Cu01 N4 1.967(7) . ?
O1 C00Z 1.216(11) . ?
O2 C21 1.242(10) . ?
O3 C24 1.206(9) . ?
N1 C1 1.341(9) . ?
N1 C5 1.350(9) . ?
N2 C6 1.351(9) . ?
N2 C10 1.356(9) . ?
N3 C11 1.359(10) . ?
N3 C15 1.347(10) . ?
N4 C16 1.390(9) . ?
N4 C18 1.296(10) . ?
N5 C17 1.379(10) . ?
N5 C18 1.347(9) . ?
N5 C19 1.397(10) . ?
C00Z C20 1.515(11) . ?
C00Z C25 1.477(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(11) . ?
C5 C6 1.461(10) . ?
C6 C7 1.397(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(11) . ?
C10 C11 1.500(11) . ?
C11 C12 1.397(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.345(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.344(11) . ?
C19 C24 1.533(11) . ?
C20 C21 1.470(13) . ?
C21 C22 1.457(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.317(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.449(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Cl1A O1A 1.419(6) . ?
Cl1A O2A 1.435(6) . ?
Cl1A O4A 1.437(6) . ?
Cl1A O 1.432(6) . ?
Cl1B O1B 1.440(7) . ?
Cl1B O2B 1.440(6) . ?
Cl1B O3B 1.428(6) . ?
Cl1B O4B 1.453(6) . ?
N1AC C1AC 1.135(12) . ?
C1AC C2AC 1.414(14) . ?
C2AC H2AA 0.9800 . ?
C2AC H2AB 0.9800 . ?
C2AC H2AC 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
N2 Cu01 N1 80.4(3) . . ?
N2 Cu01 N3 80.3(3) . . ?
N2 Cu01 N4 179.2(3) . . ?
N3 Cu01 N1 160.7(3) . . ?
N4 Cu01 N1 100.3(3) . . ?
N4 Cu01 N3 98.9(3) . . ?
C1 N1 Cu01 128.0(5) . . ?
C1 N1 C5 119.2(6) . . ?
C5 N1 Cu01 112.8(5) . . ?
C6 N2 Cu01 119.3(5) . . ?
C6 N2 C10 120.9(6) . . ?
C10 N2 Cu01 119.8(5) . . ?
C11 N3 Cu01 115.1(5) . . ?
C15 N3 Cu01 127.7(6) . . ?
C15 N3 C11 116.3(7) . . ?
C16 N4 Cu01 126.4(6) . . ?
C18 N4 Cu01 127.1(5) . . ?
C18 N4 C16 106.0(7) . . ?
C17 N5 C19 126.9(6) . . ?
C18 N5 C17 106.1(7) . . ?
C18 N5 C19 126.9(7) . . ?
O1 C00Z C20 118.8(9) . . ?
O1 C00Z C25 122.6(8) . . ?
C25 C00Z C20 118.5(8) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(7) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(7) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(8) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.5(7) . . ?
N1 C5 C6 115.8(6) . . ?
C4 C5 C6 123.7(7) . . ?
N2 C6 C5 111.6(6) . . ?
N2 C6 C7 120.3(7) . . ?
C7 C6 C5 128.1(7) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.3(7) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(8) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.4(8) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 120.9(7) . . ?
N2 C10 C11 111.4(7) . . ?
C9 C10 C11 127.7(8) . . ?
N3 C11 C10 113.0(7) . . ?
N3 C11 C12 123.4(8) . . ?
C12 C11 C10 123.5(8) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(9) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.4(9) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(9) . . ?
C15 C14 H14 119.9 . . ?
N3 C15 C14 122.9(8) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N4 C16 H16 125.6 . . ?
C17 C16 N4 108.7(8) . . ?
C17 C16 H16 125.6 . . ?
N5 C17 H17 126.5 . . ?
C16 C17 N5 107.0(7) . . ?
C16 C17 H17 126.5 . . ?
N4 C18 N5 112.2(7) . . ?
N4 C18 H18 123.9 . . ?
N5 C18 H18 123.9 . . ?
N5 C19 C24 115.4(7) . . ?
C20 C19 N5 125.1(7) . . ?
C20 C19 C24 119.4(8) . . ?
C19 C20 C00Z 124.0(8) . . ?
C19 C20 C21 120.8(8) . . ?
C21 C20 C00Z 115.2(7) . . ?
O2 C21 C20 120.0(9) . . ?
O2 C21 C22 121.7(10) . . ?
C22 C21 C20 118.3(8) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.6(9) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(9) . . ?
C24 C23 H23 119.4 . . ?
O3 C24 C19 119.2(8) . . ?
O3 C24 C23 123.0(8) . . ?
C23 C24 C19 117.6(7) . . ?
C00Z C25 H25A 109.5 . . ?
C00Z C25 H25B 109.5 . . ?
C00Z C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1A Cl1A O2A 110.7(4) . . ?
O1A Cl1A O4A 109.5(4) . . ?
O1A Cl1A O 109.3(3) . . ?
O2A Cl1A O4A 109.3(3) . . ?
O Cl1A O2A 109.6(4) . . ?
O Cl1A O4A 108.4(4) . . ?
O1B Cl1B O2B 110.8(4) . . ?
O1B Cl1B O4B 107.2(5) . . ?
O2B Cl1B O4B 109.2(3) . . ?
O3B Cl1B O1B 110.7(4) . . ?
O3B Cl1B O2B 109.0(4) . . ?
O3B Cl1B O4B 109.9(4) . . ?
N1AC C1AC C2AC 177.7(13) . . ?
C1AC C2AC H2AA 109.5 . . ?
C1AC C2AC H2AB 109.5 . . ?
C1AC C2AC H2AC 109.5 . . ?
H2AA C2AC H2AB 109.5 . . ?
H2AA C2AC H2AC 109.5 . . ?
H2AB C2AC H2AC 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
Cu01 N1 C1 C2 179.6(6) . . . . ?
Cu01 N1 C5 C4 179.7(5) . . . . ?
Cu01 N1 C5 C6 -0.4(8) . . . . ?
Cu01 N2 C6 C5 -0.6(8) . . . . ?
Cu01 N2 C6 C7 178.0(5) . . . . ?
Cu01 N2 C10 C9 -176.2(5) . . . . ?
Cu01 N2 C10 C11 4.5(8) . . . . ?
Cu01 N3 C11 C10 6.2(8) . . . . ?
Cu01 N3 C11 C12 -172.2(6) . . . . ?
Cu01 N3 C15 C14 170.0(6) . . . . ?
Cu01 N4 C16 C17 -170.2(6) . . . . ?
Cu01 N4 C18 N5 170.6(5) . . . . ?
O1 C00Z C20 C19 76.2(11) . . . . ?
O1 C00Z C20 C21 -106.2(10) . . . . ?
O2 C21 C22 C23 179.1(9) . . . . ?
N1 C1 C2 C3 -1.1(12) . . . . ?
N1 C5 C6 N2 0.6(9) . . . . ?
N1 C5 C6 C7 -177.8(7) . . . . ?
N2 C6 C7 C8 -1.2(11) . . . . ?
N2 C10 C11 N3 -6.8(9) . . . . ?
N2 C10 C11 C12 171.6(7) . . . . ?
N3 C11 C12 C13 1.6(12) . . . . ?
N4 C16 C17 N5 -1.5(9) . . . . ?
N5 C19 C20 C00Z -1.6(13) . . . . ?
N5 C19 C20 C21 -179.0(8) . . . . ?
N5 C19 C24 O3 -6.3(11) . . . . ?
N5 C19 C24 C23 177.9(7) . . . . ?
C00Z C20 C21 O2 2.3(13) . . . . ?
C00Z C20 C21 C22 -178.1(8) . . . . ?
C1 N1 C5 C4 -2.3(10) . . . . ?
C1 N1 C5 C6 177.6(6) . . . . ?
C1 C2 C3 C4 0.6(11) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C3 C4 C5 N1 1.9(11) . . . . ?
C3 C4 C5 C6 -178.0(7) . . . . ?
C4 C5 C6 N2 -179.5(7) . . . . ?
C4 C5 C6 C7 2.2(12) . . . . ?
C5 N1 C1 C2 2.0(11) . . . . ?
C5 C6 C7 C8 177.0(7) . . . . ?
C6 N2 C10 C9 3.4(10) . . . . ?
C6 N2 C10 C11 -176.0(6) . . . . ?
C6 C7 C8 C9 2.3(12) . . . . ?
C7 C8 C9 C10 -0.6(12) . . . . ?
C8 C9 C10 N2 -2.2(11) . . . . ?
C8 C9 C10 C11 177.0(7) . . . . ?
C9 C10 C11 N3 173.9(7) . . . . ?
C9 C10 C11 C12 -7.7(12) . . . . ?
C10 N2 C6 C5 179.9(6) . . . . ?
C10 N2 C6 C7 -1.6(10) . . . . ?
C10 C11 C12 C13 -176.6(8) . . . . ?
C11 N3 C15 C14 0.7(12) . . . . ?
C11 C12 C13 C14 -0.9(12) . . . . ?
C12 C13 C14 C15 0.1(13) . . . . ?
C13 C14 C15 N3 0.0(14) . . . . ?
C15 N3 C11 C10 176.9(7) . . . . ?
C15 N3 C11 C12 -1.5(11) . . . . ?
C16 N4 C18 N5 -1.3(9) . . . . ?
C17 N5 C18 N4 0.4(9) . . . . ?
C17 N5 C19 C20 -48.7(12) . . . . ?
C17 N5 C19 C24 130.0(8) . . . . ?
C18 N4 C16 C17 1.7(10) . . . . ?
C18 N5 C17 C16 0.7(9) . . . . ?
C18 N5 C19 C20 133.7(9) . . . . ?
C18 N5 C19 C24 -47.5(11) . . . . ?
C19 N5 C17 C16 -177.2(8) . . . . ?
C19 N5 C18 N4 178.3(7) . . . . ?
C19 C20 C21 O2 180.0(8) . . . . ?
C19 C20 C21 C22 -0.5(13) . . . . ?
C20 C19 C24 O3 172.6(8) . . . . ?
C20 C19 C24 C23 -3.3(11) . . . . ?
C20 C21 C22 C23 -0.4(14) . . . . ?
C21 C22 C23 C24 -0.8(14) . . . . ?
C22 C23 C24 O3 -173.2(9) . . . . ?
C22 C23 C24 C19 2.5(13) . . . . ?
C24 C19 C20 C00Z 179.7(8) . . . . ?
C24 C19 C20 C21 2.3(12) . . . . ?
C25 C00Z C20 C19 -106.3(11) . . . . ?
C25 C00Z C20 C21 71.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_sang_d10_0m_a       
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Crystals were small thin plates, diffracting essentially upto ~ 1.1A
much weakly at outer angles.
;
_vrf_THETM01_sang_d10_0m_a       
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: For the reasons as above.
;
_vrf_PLAT020_sang_d10_0m_a       
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.243 Report
RESPONSE: For the reasons as above.

;
_vrf_PLAT029_sang_d10_0m_a       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.957 Why?  
RESPONSE: For the reasons as above.

;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SangD5_recoll_b.res
_database_code_depnum_ccdc_archive 'CCDC 2432390'
loop_
_audit_author_name
_audit_author_address
'Mohan Bhadbhade'
;University of New South Wales
Australia
;
_audit_update_record             
;
2025-03-19 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   16.2136(7)
_cell_length_b                   8.2399(3)
_cell_length_c                   41.7295(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.216(3)
_cell_angle_gamma                90
_cell_volume                     5517.78
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_thermal_displace_type
Cu01 Cu 0.42485 0.7288 0.39512 0.0397 Uani
N1C N 0.53119 0.61119 0.41287 0.0262 Uani
N2C N 0.47078 0.88188 0.42734 0.0312 Uani
C5D C 0.5765 0.68724 0.43869 0.0298 Uani
O1D O 0.4178 0.63085 0.20023 0.0414 Uani
H1D H 0.4181 0.72796 0.20637 0.0621 Uiso
O2D O 0.36994 0.21492 0.29852 0.0542 Uani
H2D H 0.41719 0.18551 0.30757 0.0813 Uiso
O3D O 0.3758 0.86169 0.2349 0.0455 Uani
N14 N 0.37138 0.63148 0.35778 0.0238 Uani
N17 N 0.3515 0.53076 0.30906 0.0267 Uani
C1D C 0.56251 0.45492 0.40668 0.0273 Uani
H1DA H 0.53264 0.39332 0.38959 0.0328 Uiso
C2D C 0.63444 0.38491 0.42401 0.0353 Uani
H2DA H 0.654 0.28176 0.41825 0.0424 Uiso
C3D C 0.67541 0.47153 0.44963 0.0349 Uani
H3D H 0.7225 0.42539 0.4626 0.0418 Uiso
C4D C 0.64866 0.62574 0.45674 0.0298 Uani
H4D H 0.67899 0.68816 0.4736 0.0358 Uiso
C6D C 0.5434 0.84608 0.44491 0.0311 Uani
C7D C 0.57741 0.97263 0.46427 0.0311 Uani
H7D H 0.63094 0.96337 0.47679 0.0373 Uiso
C8D C 0.53036 1.11435 0.46479 0.0323 Uani
H8D H 0.55159 1.19951 0.47897 0.0387 Uiso
C9D C 0.45601 1.13587 0.44604 0.0351 Uani
H9D H 0.42656 1.23543 0.44627 0.0421 Uiso
C10D C 0.42468 1.01055 0.42684 0.0312 Uani
C11D C 0.34711 1.01238 0.40528 0.0266 Uani
C12D C 0.29037 1.13983 0.40167 0.0319 Uani
H12D H 0.30115 1.23544 0.4143 0.0382 Uiso
C13D C 0.21788 1.12739 0.37958 0.0314 Uani
H13D H 0.1791 1.2145 0.37711 0.0377 Uiso
C14D C 0.20211 0.9875 0.3611 0.0379 Uani
H14D H 0.15257 0.979 0.34601 0.0454 Uiso
C15D C 0.25885 0.86005 0.36472 0.0353 Uani
H15D H 0.24807 0.76444 0.35209 0.0423 Uiso
N3D N 0.33134 0.87249 0.38681 0.0265 Uani
C16D C 0.2772 0.51146 0.3218 0.0343 Uani
H16D H 0.22745 0.46181 0.31155 0.0411 Uiso
C17D C 0.40633 0.6019 0.33189 0.0291 Uani
H17D H 0.46238 0.62721 0.32965 0.0349 Uiso
C18D C 0.29024 0.57721 0.35146 0.0295 Uani
H18D H 0.25 0.58517 0.36585 0.0354 Uiso
C19D C 0.368 0.48195 0.2781 0.0369 Uani
C24D C 0.37876 0.31661 0.27355 0.0397 Uani
C23D C 0.39773 0.25959 0.24411 0.0465 Uani
H23D H 0.40508 0.14658 0.241 0.0558 Uiso
C22D C 0.40593 0.3679 0.21923 0.0439 Uani
H22D H 0.4189 0.32893 0.19911 0.0526 Uiso
C21D C 0.39517 0.53324 0.22378 0.0433 Uani
C20D C 0.3762 0.59027 0.25321 0.0274 Uani
C25D C 0.35546 0.76708 0.25534 0.0333 Uani
C26D C 0.30784 0.84099 0.28018 0.0379 Uani
H26A H 0.34435 0.84945 0.30096 0.0568 Uiso
H26B H 0.25989 0.77221 0.28273 0.0568 Uiso
H26C H 0.2883 0.94938 0.27301 0.0568 Uiso
Cl1B Cl 0.54009 1.00607 0.3481 0.0543 Uani
O1B O 0.49129 1.14272 0.35422 0.0970 Uani
O2B' O 0.49141 0.96856 0.31305 0.0470 Uani
O3B' O 0.5358 0.8513 0.36264 0.0353 Uani
O4B' O 0.62115 1.03005 0.34001 0.0899 Uani
Cl1 Cl 0.30533 0.53738 0.45039 0.0393 Uani
O1A O 0.31178 0.67388 0.47121 0.0618 Uani
O2A O 0.37471 0.52291 0.43246 0.0462 Uani
O3A O 0.23089 0.55319 0.426 0.0490 Uani
O4A O 0.29776 0.39014 0.46776 0.0395 Uani

#END
