# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_anzo_autored
_database_code_depnum_ccdc_archive 'CCDC 2289442'
loop_
_audit_author_name
_audit_author_address
'Amit Kumar Singh'
;Banaras Hindu University
India
;
_audit_update_record             
;
2024-01-27 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2024-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
singhamitbhu00@gmail.com
singhvp@bhu.ac.in
_chemical_name_common            ?
_chemical_name_systematic        
(E)-N'-(1-(7-hydroxy-2-oxo-2H-chromen-3-yl)ethylidene)furan-2-carbohydrazide
_chemical_formula_moiety         'C16 H12 N2 O5'
_chemical_formula_sum            'C16 H12 N2 O5'
_chemical_formula_weight         312.28
_chemical_melting_point          527
_chemical_oxdiff_formula         'C H N O'
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/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                   8.23546(5)
_cell_length_b                   23.11379(13)
_cell_length_c                   7.69661(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.9965(6)
_cell_angle_gamma                90
_cell_volume                     1433.074(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32969
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.8770
_cell_measurement_theta_min      3.8100
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (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            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -5 0.1349
3 -12 0 0.0438
-3 12 0 0.0416
2 0 -5 0.1276
-1 -14 0 0.0645
1 14 0 0.0560
-2 -1 5 0.0909
-4 1 4 0.0819
5 -2 1 0.0716
-1 11 3 0.0751
5 5 1 0.0555
-5 -5 0 0.0453
-4 -5 -3 0.0871
-4 -3 4 0.0825
-3 -11 3 0.0738

_exptl_crystal_preparation       
'Reflux with stirring methanolic solution 3-acetyl-7-hydroxy-2H-chromen-2-one and furan-2-carbohydrazide with catalytic amount of glacial acetic acid for 2h'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.104
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
1.5858 1.7188 -4.9416 -0.0703 -0.0872 0.9937
3.1353 -11.7074 0.4513 0.6078 0.7940 -0.0091
-3.3943 11.5328 0.2840 -0.6016 -0.7865 -0.1393
1.9027 -0.0641 -4.9367 -0.0128 0.0331 0.9994
-1.2203 -14.4548 -0.4489 -0.2851 0.9583 0.0187
1.4310 14.4455 -0.0983 0.2837 -0.9545 0.0921
-1.6609 -0.6263 4.9635 0.0594 0.0140 -0.9981
-3.9231 0.6332 4.0752 -0.4321 -0.0780 -0.8984
4.5885 -2.4669 1.4833 0.9731 0.1819 -0.1415
-1.0614 11.3866 3.2369 0.0602 -0.7764 -0.6274
4.6125 5.2974 0.8711 0.9430 -0.3327 -0.0092
-4.9090 -5.2863 0.0731 -0.9278 0.3268 -0.1798
-3.5363 -4.7530 -2.6348 -0.8720 0.3088 0.3799
-3.8826 -2.7993 3.9872 -0.4362 0.1512 -0.8871
-2.9565 -10.8118 2.6177 -0.3764 0.6949 -0.6127

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0084
_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       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            47078
_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         71.974
_diffrn_reflns_theta_min         3.825
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_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    -92.00 -16.00   0.50    0.26    --  -40.83 133.00 123.00  152
  2  ω    -94.00 -18.00   0.50    0.26    --  -40.83 136.00 -58.00  152
  3  ω     40.00  99.00   0.50    0.26    --   40.83-136.00-122.00  118
  4  ω     38.00  96.00   0.50    0.26    --   40.83-133.00  55.00  116
  5  ω   -148.00 -67.00   0.50    1.04    --  -82.50-133.00  55.00  162
  6  ω    -92.00 -17.00   0.50    1.04    --  -82.50 133.00 123.00  150
  7  ω   -150.00 -65.00   0.50    1.04    --  -82.50-136.00-122.00  170
  8  ω     38.00 118.00   0.50    1.04    --  104.00-133.00  55.00  160
  9  ω     40.00 121.00   0.50    1.04    --  104.00-136.00-122.00  162
 10  ω     87.00 172.00   0.50    1.04    --  104.00 136.00 -58.00  170
 11  ω     89.00 170.00   0.50    1.04    --  104.00 133.00 123.00  162
 12  ω    -28.00  31.00   0.50    0.26    --  -40.83  21.00  60.00  118
 13  ω    -28.00  31.00   0.50    0.26    --  -40.83  21.00 -90.00  118
 14  ω   -109.00 -14.00   0.50    0.26    --  -40.83 -77.00-120.00  190
 15  ω    -48.00  26.00   0.50    0.26    --  -40.83  43.00 -60.00  148
 16  ω   -109.00 -14.00   0.50    0.26    --  -40.83 -77.00  60.00  190
 17  ω    -37.00  27.00   0.50    0.26    --  -40.83  32.00-150.00  128
 18  ω    -24.00  35.00   0.50    0.26    --  -40.83  11.00   0.00  118
 19  ω    -24.00  35.00   0.50    0.26    --  -40.83  11.00 120.00  118
 20  ω    -24.00  35.00   0.50    0.26    --  -40.83  11.00 -60.00  118
 21  ω      8.00  35.00   0.50    0.26    --   40.83  94.00 -79.49   54
 22  ω    -21.00  72.00   0.50    0.26    --   40.83 -89.00  60.00  186
 23  ω     41.00 100.00   0.50    0.26    --   40.83-138.00 -90.00  118
 24  ω    -31.00  28.00   0.50    0.26    --   40.83 -21.00  90.00  118
 25  ω      9.00  42.00   0.50    0.26    --   40.83  92.00 -51.41   66
 26  ω    -35.00  24.00   0.50    0.26    --   40.83 -11.00  60.00  118
 27  ω    -47.00 -15.00   0.50    1.04    --  -82.50  42.00 120.00   64
 28  ω   -150.00 -69.00   0.50    1.04    --  -82.50 -33.00 150.00  162
 29  ω    -47.00 -15.00   0.50    1.04    --  -82.50  42.00-180.00   64
 30  ω    -47.00 -15.00   0.50    1.04    --  -82.50  42.00   0.00   64
 31  ω    -57.00 -16.00   0.50    1.04    --  -82.50  50.00 -30.00   82
 32  ω    -47.00 -15.00   0.50    1.04    --  -82.50  42.00  30.00   64
 33  ω     36.00  83.00   0.50    1.04    --  104.00 -68.00-120.00   94
 34  ω     38.00 108.00   0.50    1.04    --  104.00-111.00-120.00  140
 35  ω     36.00 109.00   0.50    1.04    --  104.00-108.00 -85.36  146
 36  ω     36.00  83.00   0.50    1.04    --  104.00 -68.00 -60.00   94
 37  ω     85.00 171.00   0.50    1.04    --  104.00  50.00 -60.00  172
 38  ω     34.00 135.00   0.50    1.04    --  104.00 -87.00-150.00  202
 39  ω     90.00 172.00   0.50    1.04    --  104.00  33.00 -90.00  164
 40  ω     79.00 177.00   0.50    1.04    --  104.00  17.00  60.00  196
 41  ω     36.00  68.00   0.50    1.04    --  104.00 -59.00 -60.00   64
 42  ω     34.00 135.00   0.50    1.04    --  104.00 -87.00 120.00  202
 43  ω     36.00  83.00   0.50    1.04    --  104.00 -68.00  60.00   94
 44  ω    104.00 177.00   0.50    1.04    --  104.00  93.00   0.00  146
 45  ω     85.00 171.00   0.50    1.04    --  104.00  50.00 120.00  172
 46  ω     36.00  83.00   0.50    1.04    --  104.00 -68.00 150.00   94
 47  ω     38.00 118.00   0.50    1.04    --  104.00-133.00 120.00  160
 48  ω     35.00 105.00   0.50    1.04    --  104.00 -77.00-150.00  140
 49  ω     38.00 108.00   0.50    1.04    --  104.00-111.00 -30.00  140
 50  ω     36.00  83.00   0.50    1.04    --  104.00 -68.00 120.00   94
 51  ω    104.00 177.00   0.50    1.04    --  104.00  93.00  60.00  146
 52  ω     36.00  68.00   0.50    1.04    --  104.00 -59.00 150.00   64
 53  ω     36.00  68.00   0.50    1.04    --  104.00 -59.00 -30.00   64
 54  ω     82.00 172.00   0.50    1.04    --  104.00  59.00 -60.00  180
 55  ω     34.00 135.00   0.50    1.04    --  104.00 -87.00 -30.00  202
 56  ω     90.00 172.00   0.50    1.04    --  104.00  33.00 150.00  164
 57  ω     34.00 135.00   0.50    1.04    --  104.00 -87.00  30.00  202
 58  ω     38.00 108.00   0.50    1.04    --  104.00-111.00 -90.00  140
 59  ω     38.00 118.00   0.50    1.04    --  104.00-133.00-180.00  160
 60  ω     36.00  68.00   0.50    1.04    --  104.00 -59.00 -90.00   64
 61  ω     36.00  68.00   0.50    1.04    --  104.00 -59.00   0.00   64
 62  ω    102.00 170.00   0.50    1.04    --  104.00 111.00 -90.00  136
 63  ω     35.00 105.00   0.50    1.04    --  104.00 -77.00-180.00  140
 64  ω    104.00 177.00   0.50    1.04    --  104.00  93.00 -60.00  146
 65  ω     36.00  83.00   0.50    1.04    --  104.00 -68.00-150.00   94
 66  ω     82.00 172.00   0.50    1.04    --  104.00  59.00 -30.00  180
 67  ω    102.00 170.00   0.50    1.04    --  104.00 111.00-120.00  136
 68  ω     38.00 108.00   0.50    1.04    --  104.00-111.00 120.00  140
 69  ω     34.00 135.00   0.50    1.04    --  104.00 -88.00   5.15  202
 70  ω    102.00 170.00   0.50    1.04    --  104.00 111.00 -60.00  136
 71  ω     32.00 106.00   0.50    1.04    --  104.00 -93.00  30.00  148
 72  ω     80.00 172.00   0.50    1.04    --  104.00  68.00  90.00  184
 73  ω    104.00 177.00   0.50    1.04    --  104.00  93.00-180.00  146
 74  ω   -108.00 -21.00   0.50    0.26    --  -40.83 -54.00 -90.00  174
 75  ω   -108.00 -21.00   0.50    0.26    --  -40.83 -54.00 -30.00  174
 76  ω   -108.00 -17.00   0.50    0.26    --  -40.83 -65.00  30.00  182
 77  ω   -107.00 -24.00   0.50    0.26    --  -40.83 -43.00  60.00  166
 78  ω   -109.00 -28.00   0.50    0.26    --  -40.83 -32.00 -90.00  162
 79  ω   -109.00 -14.00   0.50    0.26    --  -40.83 -77.00 120.00  190
 80  ω   -109.00 -14.00   0.50    0.26    --  -40.83 -77.00-180.00  190
 81  ω     21.00 108.00   0.50    0.26    --   40.83  54.00-180.00  174
 82  ω     18.00 109.00   0.50    0.26    --   40.83  65.00 120.00  182
 83  ω     14.00  43.00   0.50    0.26    --   40.83  79.00 -68.45   58
 84  ω     24.00 108.00   0.50    0.26    --   40.83  43.00-120.00  168
 85  ω     41.00 100.00   0.50    0.26    --   40.83-138.00-180.00  118
 86  ω     11.00  43.00   0.50    0.26    --   40.83  87.00  -7.43   64
 87  ω      8.00  35.00   0.50    0.26    --   40.83  93.00  12.91   54
 88  ω     14.00 110.00   0.50    0.26    --   40.83  77.00 150.00  192
 89  ω      9.00  42.00   0.50    0.26    --   40.83  92.00  35.73   66
 90  ω      9.00  42.00   0.50    0.26    --   40.83  91.00-165.33   66
 91  ω   -151.00 -84.00   0.50    1.04    --  -82.50 -77.00-120.00  134
 92  ω   -151.00 -55.00   0.50    1.04    --  -82.50 -77.00-180.00  192
 93  ω   -151.00 -55.00   0.50    1.04    --  -82.50 -77.00 120.00  192
 94  ω   -151.00 -55.00   0.50    1.04    --  -82.50 -77.00 -30.00  192
 95  ω   -151.00 -55.00   0.50    1.04    --  -82.50 -77.00 -60.00  192
 96  ω   -152.00 -56.00   0.50    1.04    --  -82.50 -75.00-134.28  192
 97  ω   -151.00 -55.00   0.50    1.04    --  -82.50 -77.00 150.00  192
 98  ω   -151.00 -55.00   0.50    1.04    --  -82.50 -77.00  82.94  192
 99  ω   -151.00 -55.00   0.50    1.04    --  -82.50 -77.00  43.71  192
100  ω   -151.00 -56.00   0.50    1.04    --  -82.50 -74.00 -96.58  190
101  ω   -151.00 -58.00   0.50    1.04    --  -82.50 -69.00  12.06  186
102  ω   -151.00 -55.00   0.50    1.04    --  -82.50 -77.00  60.00  192
103  ω   -151.00 -55.00   0.50    1.04    --  -82.50 -77.00 100.99  192
104  ω   -150.00 -58.00   0.50    1.04    --  -82.50 -68.00   0.00  184
105  ω   -151.00 -55.00   0.50    1.04    --  -82.50 -77.00-150.00  192
106  ω     80.00 172.00   0.50    1.04    --  104.00  68.00   0.00  184
107  ω     77.00 173.00   0.50    1.04    --  104.00  77.00 -30.00  192
108  ω     85.00 171.00   0.50    1.04    --  104.00  50.00-180.00  172
109  ω     80.00 172.00   0.50    1.04    --  104.00  68.00 -90.00  184
110  ω     77.00 173.00   0.50    1.04    --  104.00  77.00-150.00  192
111  ω     77.00 173.00   0.50    1.04    --  104.00  77.00  30.00  192
112  ω     77.00 173.00   0.50    1.04    --  104.00  77.00-180.00  192
113  ω     77.00 173.00   0.50    1.04    --  104.00  77.00 150.00  192
114  ω     82.00 172.00   0.50    1.04    --  104.00  59.00-150.00  180
115  ω     77.00 173.00   0.50    1.04    --  104.00  77.00 120.00  192
116  ω     80.00 172.00   0.50    1.04    --  104.00  68.00-120.00  184
117  ω     77.00 173.00   0.50    1.04    --  104.00  77.00  60.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1885385000
_diffrn_orient_matrix_UB_12      0.0014717000
_diffrn_orient_matrix_UB_13      0.0752386000
_diffrn_orient_matrix_UB_21      0.0050929000
_diffrn_orient_matrix_UB_22      -0.0666063000
_diffrn_orient_matrix_UB_23      -0.0038847000
_diffrn_orient_matrix_UB_31      0.0317120000
_diffrn_orient_matrix_UB_32      0.0019404000
_diffrn_orient_matrix_UB_33      -0.1902406000
_diffrn_radiation_collimation    0.3
_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           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2626
_reflns_number_total             2820
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.099
_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)+(0.0534P)²+0.2120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1027
_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:
 C9(H9), C14(H14), C11(H11), C12(H12), C3(H3), C2(H2), C1(H1A)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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
O4 O 0.24689(10) 0.75502(4) 0.12142(12) 0.0526(3) Uani 1 1 d . . . . .
O1 O 0.11944(13) 0.41260(4) 0.37289(13) 0.0631(3) Uani 1 1 d . . . . .
O5 O 0.57898(13) 0.91863(4) 0.32325(16) 0.0670(3) Uani 1 1 d . . . . .
H5 H 0.497274 0.935113 0.265246 0.100 Uiso 1 1 calc R U . . .
O2 O 0.31322(16) 0.51758(4) 0.68279(13) 0.0731(4) Uani 1 1 d . . . . .
O3 O 0.08267(13) 0.68281(5) 0.01928(16) 0.0744(4) Uani 1 1 d . . . . .
N2 N 0.31674(14) 0.57337(4) 0.37288(14) 0.0517(3) Uani 1 1 d . . . . .
N1 N 0.27033(15) 0.51626(4) 0.38175(15) 0.0557(3) Uani 1 1 d . . . . .
C15 C 0.39047(14) 0.77747(5) 0.22254(15) 0.0424(3) Uani 1 1 d . . . . .
C10 C 0.51067(14) 0.74091(5) 0.31953(15) 0.0431(3) Uani 1 1 d . . . . .
C8 C 0.33595(16) 0.65820(5) 0.21594(16) 0.0468(3) Uani 1 1 d . . . . .
C9 C 0.47642(15) 0.68030(5) 0.31449(16) 0.0468(3) Uani 1 1 d . . . . .
H9 H 0.553551 0.655348 0.381353 0.056 Uiso 1 1 calc R U . . .
C14 C 0.40803(15) 0.83681(5) 0.22079(16) 0.0475(3) Uani 1 1 d . . . . .
H14 H 0.324546 0.860089 0.156617 0.057 Uiso 1 1 calc R U . . .
C11 C 0.65626(15) 0.76687(6) 0.41397(17) 0.0519(3) Uani 1 1 d . . . . .
H11 H 0.739425 0.743818 0.479709 0.062 Uiso 1 1 calc R U . . .
C13 C 0.55294(15) 0.86080(5) 0.31689(17) 0.0492(3) Uani 1 1 d . . . . .
C5 C 0.26138(17) 0.49356(5) 0.54102(17) 0.0524(3) Uani 1 1 d . . . . .
C16 C 0.21348(16) 0.69674(5) 0.11138(17) 0.0511(3) Uani 1 1 d . . . . .
C4 C 0.17897(16) 0.43737(5) 0.53407(18) 0.0519(3) Uani 1 1 d . . . . .
C12 C 0.67829(16) 0.82555(6) 0.41124(18) 0.0542(3) Uani 1 1 d . . . . .
H12 H 0.776895 0.841916 0.472326 0.065 Uiso 1 1 calc R U . . .
C7 C 0.29311(17) 0.59574(5) 0.21793(17) 0.0514(3) Uani 1 1 d . . . . .
C3 C 0.1431(2) 0.40411(6) 0.6634(2) 0.0649(4) Uani 1 1 d . . . . .
H3 H 0.169328 0.411601 0.784748 0.078 Uiso 1 1 calc R U . . .
C2 C 0.0571(2) 0.35525(6) 0.5790(2) 0.0689(4) Uani 1 1 d . . . . .
H2 H 0.015986 0.324397 0.634323 0.083 Uiso 1 1 calc R U . . .
C1 C 0.04672(19) 0.36196(6) 0.4061(2) 0.0667(4) Uani 1 1 d . . . . .
H1A H -0.003215 0.335793 0.319535 0.080 Uiso 1 1 calc R U . . .
C6 C 0.2252(3) 0.56429(7) 0.0484(2) 0.0780(5) Uani 1 1 d . . . . .
H6A H 0.293244 0.531182 0.039200 0.117 Uiso 1 1 calc R U . . .
H6B H 0.224841 0.589643 -0.050434 0.117 Uiso 1 1 calc R U . . .
H6C H 0.113801 0.551870 0.047803 0.117 Uiso 1 1 calc R U . . .
H1 H 0.235(2) 0.4949(8) 0.285(2) 0.078(5) Uiso 1 1 d . . . . .


_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
O4 C15 1.3750(14) . ?
O4 C16 1.3739(15) . ?
O1 C4 1.3618(16) . ?
O1 C1 1.3630(16) . ?
O5 H5 0.8200 . ?
O5 C13 1.3531(14) . ?
O2 C5 1.2196(16) . ?
O3 C16 1.2038(16) . ?
N2 N1 1.3799(14) . ?
N2 C7 1.2771(16) . ?
N1 C5 1.3494(17) . ?
N1 H1 0.894(19) . ?
C15 C10 1.3943(16) . ?
C15 C14 1.3796(16) . ?
C10 C9 1.4281(16) . ?
C10 C11 1.4013(17) . ?
C8 C9 1.3453(18) . ?
C8 C16 1.4564(18) . ?
C8 C7 1.4870(16) . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.3826(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.3692(18) . ?
C13 C12 1.3946(18) . ?
C5 C4 1.4611(17) . ?
C4 C3 1.3386(19) . ?
C12 H12 0.9300 . ?
C7 C6 1.4967(19) . ?
C3 H3 0.9300 . ?
C3 C2 1.417(2) . ?
C2 H2 0.9300 . ?
C2 C1 1.325(2) . ?
C1 H1A 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
C16 O4 C15 122.71(9) . . ?
C4 O1 C1 106.22(11) . . ?
C13 O5 H5 109.5 . . ?
C7 N2 N1 116.33(10) . . ?
N2 N1 H1 122.2(12) . . ?
C5 N1 N2 119.00(10) . . ?
C5 N1 H1 118.4(12) . . ?
O4 C15 C10 120.38(10) . . ?
O4 C15 C14 116.69(10) . . ?
C14 C15 C10 122.93(11) . . ?
C15 C10 C9 117.76(11) . . ?
C15 C10 C11 117.00(11) . . ?
C11 C10 C9 125.24(11) . . ?
C9 C8 C16 119.67(11) . . ?
C9 C8 C7 122.74(11) . . ?
C16 C8 C7 117.45(11) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 121.98(11) . . ?
C8 C9 H9 119.0 . . ?
C15 C14 H14 120.9 . . ?
C15 C14 C13 118.29(11) . . ?
C13 C14 H14 120.9 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.20(11) . . ?
C12 C11 H11 119.4 . . ?
O5 C13 C14 121.88(11) . . ?
O5 C13 C12 117.62(11) . . ?
C14 C13 C12 120.50(11) . . ?
O2 C5 N1 124.10(12) . . ?
O2 C5 C4 120.72(12) . . ?
N1 C5 C4 115.15(11) . . ?
O4 C16 C8 117.46(10) . . ?
O3 C16 O4 116.08(12) . . ?
O3 C16 C8 126.44(12) . . ?
O1 C4 C5 118.92(11) . . ?
C3 C4 O1 110.04(12) . . ?
C3 C4 C5 131.00(13) . . ?
C11 C12 C13 120.04(12) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
N2 C7 C8 114.35(11) . . ?
N2 C7 C6 125.04(12) . . ?
C8 C7 C6 120.60(12) . . ?
C4 C3 H3 126.8 . . ?
C4 C3 C2 106.45(14) . . ?
C2 C3 H3 126.8 . . ?
C3 C2 H2 126.6 . . ?
C1 C2 C3 106.82(13) . . ?
C1 C2 H2 126.6 . . ?
O1 C1 H1A 124.8 . . ?
C2 C1 O1 110.47(13) . . ?
C2 C1 H1A 124.8 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
O4 C15 C10 C9 -2.12(16) . . . . ?
O4 C15 C10 C11 177.67(11) . . . . ?
O4 C15 C14 C13 -178.18(10) . . . . ?
O1 C4 C3 C2 0.54(17) . . . . ?
O5 C13 C12 C11 177.92(12) . . . . ?
O2 C5 C4 O1 178.50(13) . . . . ?
O2 C5 C4 C3 1.3(2) . . . . ?
N2 N1 C5 O2 -10.5(2) . . . . ?
N2 N1 C5 C4 167.77(11) . . . . ?
N1 N2 C7 C8 176.66(11) . . . . ?
N1 N2 C7 C6 -2.1(2) . . . . ?
N1 C5 C4 O1 0.20(18) . . . . ?
N1 C5 C4 C3 -177.02(15) . . . . ?
C15 O4 C16 O3 179.39(11) . . . . ?
C15 O4 C16 C8 1.11(17) . . . . ?
C15 C10 C9 C8 2.03(17) . . . . ?
C15 C10 C11 C12 0.31(18) . . . . ?
C15 C14 C13 O5 -179.37(11) . . . . ?
C15 C14 C13 C12 0.69(18) . . . . ?
C10 C15 C14 C13 1.32(18) . . . . ?
C10 C11 C12 C13 1.6(2) . . . . ?
C9 C10 C11 C12 -179.92(12) . . . . ?
C9 C8 C16 O4 -1.19(17) . . . . ?
C9 C8 C16 O3 -179.27(13) . . . . ?
C9 C8 C7 N2 44.98(17) . . . . ?
C9 C8 C7 C6 -136.19(15) . . . . ?
C14 C15 C10 C9 178.40(11) . . . . ?
C14 C15 C10 C11 -1.81(17) . . . . ?
C14 C13 C12 C11 -2.1(2) . . . . ?
C11 C10 C9 C8 -177.73(12) . . . . ?
C5 C4 C3 C2 177.95(14) . . . . ?
C16 O4 C15 C10 0.57(17) . . . . ?
C16 O4 C15 C14 -179.91(11) . . . . ?
C16 C8 C9 C10 -0.38(18) . . . . ?
C16 C8 C7 N2 -130.70(13) . . . . ?
C16 C8 C7 C6 48.13(18) . . . . ?
C4 O1 C1 C2 0.89(17) . . . . ?
C4 C3 C2 C1 0.02(18) . . . . ?
C7 N2 N1 C5 -167.13(12) . . . . ?
C7 C8 C9 C10 -175.97(11) . . . . ?
C7 C8 C16 O4 174.63(10) . . . . ?
C7 C8 C16 O3 -3.5(2) . . . . ?
C3 C2 C1 O1 -0.57(19) . . . . ?
C1 O1 C4 C5 -178.64(12) . . . . ?
C1 O1 C4 C3 -0.88(16) . . . . ?

_olex2_exptl_crystal_mounting_method 'Dual Thikness MiTiGen'
_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.871
####################################################################### 
# 
# 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_cu-ch_autored
_database_code_depnum_ccdc_archive 'CCDC 2328887'
loop_
_audit_author_name
_audit_author_address
'Amit Kumar Singh'
;Banaras Hindu University
India
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-01-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
singhamitbhu00@gmail.com
singhvp@bhu.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H13 Cu N2 O6, H2 O, N O3, 1[H20]'
_chemical_formula_sum            'C16 H35 Cu N3 O10'
_chemical_formula_weight         493.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C H N O'
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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.1875(9)
_cell_length_b                   6.49900(10)
_cell_length_c                   24.9525(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.195(4)
_cell_angle_gamma                90
_cell_volume                     4082.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6490
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.6150
_cell_measurement_theta_min      3.5020
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15546
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.269
_diffrn_reflns_theta_min         3.512
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -19.00   0.50   20.09    --  -40.83 118.00-145.00   50
  2  ω   -110.00 -50.00   0.50   20.09    --  -40.83-161.00 -23.00  120
  3  ω    -97.00 -55.00   0.50   20.09    --  -40.83 161.00   5.00   84
  4  ω     56.00  83.00   0.50   20.09    --   40.83-118.00 128.00   54
  5  ω     64.00  89.00   0.50   20.09    --   40.83-161.00 -23.00   50
  6  ω    -95.00 -70.00   0.50   20.09    --  -82.50 161.00   5.00   50
  7  ω   -111.00 -69.00   0.50   20.09    --  -82.50-161.00 -23.00   84
  8  ω    -76.00 -51.00   0.50   20.09    --  -82.50 118.00-145.00   50
  9  ω   -139.00 -83.00   0.50   20.09    --  -82.50-118.00 128.00  112
 10  ω     51.00  77.00   0.50   20.09    --  104.00-118.00 128.00   52
 11  ω     85.00 111.00   0.50   20.09    --  104.00-161.00 -23.00   52
 12  ω    109.00 134.00   0.50   20.09    --  104.00 118.00-145.00   50
 13  ω     87.00 112.00   0.50   20.09    --  104.00 161.00   5.00   50
 14  ω    -26.00  16.00   0.50   20.09    --  -40.83  21.00  60.00   84
 15  ω    -70.00 -15.00   0.50   20.09    --  -40.83 -77.00 -60.00  110
 16  ω   -109.00 -15.00   0.50   20.09    --  -40.83 -77.00 150.00  188
 17  ω   -105.00 -73.00   0.50   20.09    --  -40.83 -11.00 120.00   64
 18  ω    -56.00  -4.00   0.50   20.09    --  -40.83 -11.00 120.00  104
 19  ω   -107.00 -28.00   0.50   20.09    --  -40.83 -43.00-120.00  158
 20  ω   -104.00 -77.00   0.50   20.09    --  -40.83 -77.00 -60.00   54
 21  ω    -15.00  33.00   0.50   20.09    --   40.83 -32.00   0.00   96
 22  ω     20.00  72.00   0.50   20.09    --   40.83  65.00-180.00  104
 23  ω     30.00  75.00   0.50   20.09    --   40.83-104.00  30.00   90
 24  ω     57.00  97.00   0.50   20.09    --   40.83-138.00 -30.00   80
 25  ω      2.00  27.00   0.50   20.09    --   40.83 -21.00  60.00   50
 26  ω     46.00  78.00   0.50   20.09    --   40.83-104.00 -60.00   64
 27  ω     76.00 101.00   0.50   20.09    --   40.83  65.00-180.00   50
 28  ω   -150.00 -70.00   0.50   20.09    --  -82.50 -33.00 -90.00  160
 29  ω    -46.00 -15.00   0.50   20.09    --  -82.50  42.00  90.00   62
 30  ω    -42.00 -17.00   0.50   20.09    --  -82.50  42.00  60.00   50
 31  ω   -134.00 -84.00   0.50   20.09    --  -82.50 -50.00-180.00  100
 32  ω    -47.00 -15.00   0.50   20.09    --  -82.50  42.00 -90.00   64
 33  ω     39.00  65.00   0.50   20.09    --  104.00 -59.00-180.00   52
 34  ω     81.00 107.00   0.50   20.09    --  104.00 178.00 150.00   52
 35  ω    103.00 156.00   0.50   20.09    --  104.00  25.00  30.00  106
 36  ω     38.00 118.00   0.50   20.09    --  104.00-133.00 120.00  160
 37  ω    106.00 157.00   0.50   20.09    --  104.00  93.00 120.00  102
 38  ω     82.00 155.00   0.50   20.09    --  104.00  17.00-150.00  146
 39  ω     58.00  83.00   0.50   20.09    --  104.00 -68.00 -60.00   50
 40  ω     48.00  73.00   0.50   20.09    --  104.00-133.00-120.00   50
 41  ω     84.00 118.00   0.50   20.09    --  104.00-133.00-120.00   68
 42  ω     39.00  85.00   0.50   20.09    --  104.00 -77.00 -60.00   92
 43  ω    112.00 137.00   0.50   20.09    --  104.00 111.00   0.00   50
 44  ω     58.00  84.00   0.50   20.09    --  104.00-133.00-180.00   52
 45  ω     92.00 133.00   0.50   20.09    --  104.00 133.00 -30.00   82
 46  ω    103.00 145.00   0.50   20.09    --  104.00 111.00-120.00   84
 47  ω     65.00 106.00   0.50   20.09    --  104.00 -93.00 -60.00   82
 48  ω    104.00 152.00   0.50   20.09    --  104.00  93.00 150.00   96
 49  ω     93.00 126.00   0.50   20.09    --  104.00  33.00   0.00   66
 50  ω     40.00 112.00   0.50   20.09    --  104.00-133.00 -30.00  144
 51  ω     38.00  64.00   0.50   20.09    --  104.00 -68.00 150.00   52
 52  ω    115.00 171.00   0.50   20.09    --  104.00  68.00 -60.00  112
 53  ω     33.00  59.00   0.50   20.09    --  104.00 -93.00 -60.00   52
 54  ω     73.00 102.00   0.50   20.09    --  104.00 -93.00   0.00   58
 55  ω     82.00 107.00   0.50   20.09    --  104.00  68.00 -60.00   50
 56  ω    137.00 168.00   0.50   20.09    --  104.00  68.00  90.00   62
 57  ω    148.00 173.00   0.50   20.09    --  104.00  17.00 150.00   50
 58  ω     89.00  90.00   0.50   20.09    --  104.00  17.00 150.00    2
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0127392000
_diffrn_orient_matrix_UB_12      0.0305374000
_diffrn_orient_matrix_UB_13      0.0651074000
_diffrn_orient_matrix_UB_21      -0.0593265000
_diffrn_orient_matrix_UB_22      -0.0251875000
_diffrn_orient_matrix_UB_23      -0.0107285000
_diffrn_orient_matrix_UB_31      0.0080524000
_diffrn_orient_matrix_UB_32      -0.2336910000
_diffrn_orient_matrix_UB_33      0.0096535000
_diffrn_radiation_collimation    0.3
_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           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3390
_reflns_number_total             3921
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.115
_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)+(0.1324P)²+6.7943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2135
_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, All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B)
2.b Rotating group:
 O6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C3(H3), C1(H1), C12(H12), C11(H11), C2(H2)
2.d Idealised Me refined as rotating group:
 C6(H6C,H6D,H6E)
2.e Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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
Cu Cu 0.31519(2) 0.56365(9) 0.37923(2) 0.0385(3) Uani 1 1 d . . . . .
O4 O 0.40514(12) 0.0863(4) 0.46333(12) 0.0393(7) Uani 1 1 d . . . . .
O2 O 0.27262(12) 0.8079(4) 0.35748(12) 0.0413(7) Uani 1 1 d . . . . .
O3 O 0.35335(12) 0.3106(4) 0.40658(11) 0.0431(7) Uani 1 1 d . . . . .
O1 O 0.24623(13) 1.1997(5) 0.44332(13) 0.0479(7) Uani 1 1 d . . . . .
O6 O 0.29469(13) 0.4703(5) 0.29953(13) 0.0469(7) Uani 1 1 d . . . . .
H6A H 0.260789 0.479292 0.281637 0.070 Uiso 1 1 d R U . . .
H6B H 0.301009 0.340525 0.298687 0.070 Uiso 1 1 d R U . . .
O10 O 0.19975(14) 0.5608(5) 0.21808(14) 0.0490(8) Uani 1 1 d G . . . .
H10A H 0.206223 0.502468 0.191070 0.073 Uiso 1 1 d G U . . .
H10B H 0.175660 0.487596 0.222656 0.073 Uiso 1 1 d G U . . .
N1 N 0.29858(14) 0.8351(5) 0.45743(15) 0.0395(8) Uani 1 1 d . . . . .
O5 O 0.52209(15) -0.4308(5) 0.56777(16) 0.0574(9) Uani 1 1 d . . . . .
H5 H 0.538309 -0.469682 0.601079 0.086 Uiso 1 1 calc R U . . .
O7 O 0.38803(14) 0.7524(6) 0.36379(15) 0.0571(9) Uani 1 1 d . . . . .
N2 N 0.32623(13) 0.6528(5) 0.45710(14) 0.0366(7) Uani 1 1 d . . . . .
O9 O 0.38593(17) 0.8295(7) 0.27836(17) 0.0734(11) Uani 1 1 d . . . . .
N3 N 0.40061(17) 0.7165(7) 0.32185(18) 0.0535(10) Uani 1 1 d . . . . .
C8 C 0.38206(16) 0.3766(6) 0.50894(17) 0.0350(8) Uani 1 1 d . . . . .
C7 C 0.35198(17) 0.5673(6) 0.50583(18) 0.0373(9) Uani 1 1 d . . . . .
C9 C 0.41490(17) 0.2981(7) 0.56113(18) 0.0414(9) Uani 1 1 d . . . . .
H9 H 0.418568 0.370169 0.594623 0.050 Uiso 1 1 calc R U . . .
C4 C 0.24257(17) 1.0869(6) 0.39553(18) 0.0391(9) Uani 1 1 d . . . . .
C15 C 0.43703(16) 0.0043(6) 0.51586(18) 0.0366(8) Uani 1 1 d . . . . .
O8 O 0.4290(2) 0.5658(7) 0.3230(2) 0.0889(15) Uani 1 1 d . . . . .
C16 C 0.37882(16) 0.2638(6) 0.45794(18) 0.0372(8) Uani 1 1 d . . . . .
C5 C 0.27362(17) 0.8993(6) 0.40446(18) 0.0382(9) Uani 1 1 d . . . . .
C14 C 0.46231(17) -0.1771(6) 0.51515(19) 0.0403(9) Uani 1 1 d . . . . .
H14 H 0.456854 -0.245964 0.480693 0.048 Uiso 1 1 calc R U . . .
C10 C 0.44330(17) 0.1138(7) 0.56639(18) 0.0399(9) Uani 1 1 d . . . . .
C13 C 0.49668(18) -0.2547(7) 0.5684(2) 0.0447(10) Uani 1 1 d . . . . .
C3 C 0.20813(19) 1.1807(8) 0.3475(2) 0.0493(11) Uani 1 1 d . . . . .
H3 H 0.198512 1.136964 0.309421 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3524(2) 0.6600(7) 0.56168(19) 0.0480(11) Uani 1 1 d . . . . .
H6C H 0.381618 0.754330 0.576770 0.072 Uiso 1 1 calc R U . . .
H6D H 0.356281 0.552476 0.589357 0.072 Uiso 1 1 calc R U . . .
H6E H 0.319684 0.731945 0.554317 0.072 Uiso 1 1 calc R U . . .
C1 C 0.2135(2) 1.3628(8) 0.4241(2) 0.0560(12) Uani 1 1 d . . . . .
H1 H 0.208388 1.464158 0.447809 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5035(2) -0.1518(8) 0.6195(2) 0.0565(12) Uani 1 1 d . . . . .
H12 H 0.526127 -0.206584 0.654620 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4777(2) 0.0284(8) 0.6190(2) 0.0575(13) Uani 1 1 d . . . . .
H11 H 0.482848 0.095306 0.653658 0.069 Uiso 1 1 calc R U . . .
C2 C 0.1897(2) 1.3591(8) 0.3669(2) 0.0588(13) Uani 1 1 d . . . . .
H2 H 0.165481 1.455037 0.343942 0.071 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
Cu O2 1.918(3) . ?
Cu O3 1.927(3) . ?
Cu O6 1.948(3) . ?
Cu N2 1.939(3) . ?
O4 C15 1.377(5) . ?
O4 C16 1.338(5) . ?
O2 C5 1.306(5) . ?
O3 C16 1.242(5) . ?
O1 C4 1.371(5) . ?
O1 C1 1.350(5) . ?
O6 H6A 0.8610 . ?
O6 H6B 0.8625 . ?
O10 H10A 0.8476 . ?
O10 H10B 0.8513 . ?
N1 N2 1.405(5) . ?
N1 C5 1.305(5) . ?
O5 H5 0.8200 . ?
O5 C13 1.340(5) . ?
O7 N3 1.240(5) . ?
N2 C7 1.278(5) . ?
O9 N3 1.244(5) . ?
N3 O8 1.241(5) . ?
C8 C7 1.471(6) . ?
C8 C9 1.369(6) . ?
C8 C16 1.442(5) . ?
C7 C6 1.514(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(6) . ?
C4 C5 1.451(6) . ?
C4 C3 1.355(6) . ?
C15 C14 1.368(6) . ?
C15 C10 1.401(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.398(6) . ?
C10 C11 1.407(6) . ?
C13 C12 1.389(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.419(7) . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9600 . ?
C6 H6E 0.9600 . ?
C1 H1 0.9300 . ?
C1 C2 1.326(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.363(7) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu O3 173.35(13) . . ?
O2 Cu O6 93.41(13) . . ?
O2 Cu N2 83.39(13) . . ?
O3 Cu O6 90.22(12) . . ?
O3 Cu N2 92.36(13) . . ?
N2 Cu O6 172.78(14) . . ?
C16 O4 C15 123.4(3) . . ?
C5 O2 Cu 108.5(2) . . ?
C16 O3 Cu 126.2(3) . . ?
C1 O1 C4 106.8(4) . . ?
Cu O6 H6A 110.2 . . ?
Cu O6 H6B 110.3 . . ?
H6A O6 H6B 103.8 . . ?
H10A O10 H10B 105.0 . . ?
C5 N1 N2 109.8(3) . . ?
C13 O5 H5 109.5 . . ?
N1 N2 Cu 112.2(2) . . ?
C7 N2 Cu 130.2(3) . . ?
C7 N2 N1 117.6(3) . . ?
O7 N3 O9 121.7(4) . . ?
O7 N3 O8 119.8(4) . . ?
O8 N3 O9 118.5(4) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 C16 116.8(4) . . ?
C16 C8 C7 122.3(4) . . ?
N2 C7 C8 120.7(4) . . ?
N2 C7 C6 120.9(4) . . ?
C8 C7 C6 118.4(4) . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 123.0(4) . . ?
C10 C9 H9 118.5 . . ?
O1 C4 C5 117.9(4) . . ?
C3 C4 O1 109.1(4) . . ?
C3 C4 C5 132.9(4) . . ?
O4 C15 C10 118.6(4) . . ?
C14 C15 O4 117.4(4) . . ?
C14 C15 C10 124.0(4) . . ?
O4 C16 C8 119.8(4) . . ?
O3 C16 O4 112.5(3) . . ?
O3 C16 C8 127.6(4) . . ?
O2 C5 C4 115.5(4) . . ?
N1 C5 O2 126.2(4) . . ?
N1 C5 C4 118.3(4) . . ?
C15 C14 H14 121.4 . . ?
C15 C14 C13 117.2(4) . . ?
C13 C14 H14 121.4 . . ?
C9 C10 C11 124.9(4) . . ?
C15 C10 C9 118.3(4) . . ?
C15 C10 C11 116.8(4) . . ?
O5 C13 C14 117.3(4) . . ?
O5 C13 C12 122.1(4) . . ?
C12 C13 C14 120.6(4) . . ?
C4 C3 H3 126.8 . . ?
C4 C3 C2 106.3(4) . . ?
C2 C3 H3 126.8 . . ?
C7 C6 H6C 109.5 . . ?
C7 C6 H6D 109.5 . . ?
C7 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
O1 C1 H1 124.6 . . ?
C2 C1 O1 110.9(4) . . ?
C2 C1 H1 124.6 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C3 C2 H2 126.6 . . ?
C1 C2 C3 106.9(4) . . ?
C1 C2 H2 126.6 . . ?

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
Cu O2 C5 N1 -0.9(5) . . . . ?
Cu O2 C5 C4 -179.2(3) . . . . ?
Cu O3 C16 O4 -174.2(2) . . . . ?
Cu O3 C16 C8 6.1(6) . . . . ?
Cu N2 C7 C8 4.0(6) . . . . ?
Cu N2 C7 C6 -176.2(3) . . . . ?
O4 C15 C14 C13 177.0(4) . . . . ?
O4 C15 C10 C9 2.6(6) . . . . ?
O4 C15 C10 C11 -177.8(4) . . . . ?
O1 C4 C5 O2 -173.9(4) . . . . ?
O1 C4 C5 N1 7.7(6) . . . . ?
O1 C4 C3 C2 -0.3(5) . . . . ?
O1 C1 C2 C3 0.1(7) . . . . ?
N1 N2 C7 C8 -179.7(3) . . . . ?
N1 N2 C7 C6 0.1(6) . . . . ?
O5 C13 C12 C11 179.2(5) . . . . ?
N2 N1 C5 O2 1.8(6) . . . . ?
N2 N1 C5 C4 -180.0(3) . . . . ?
C8 C9 C10 C15 -0.9(7) . . . . ?
C8 C9 C10 C11 179.5(5) . . . . ?
C7 C8 C9 C10 178.2(4) . . . . ?
C7 C8 C16 O4 -177.0(4) . . . . ?
C7 C8 C16 O3 2.7(7) . . . . ?
C9 C8 C7 N2 171.9(4) . . . . ?
C9 C8 C7 C6 -7.9(6) . . . . ?
C9 C8 C16 O4 3.3(6) . . . . ?
C9 C8 C16 O3 -177.0(4) . . . . ?
C9 C10 C11 C12 -180.0(5) . . . . ?
C4 O1 C1 C2 -0.2(6) . . . . ?
C4 C3 C2 C1 0.1(6) . . . . ?
C15 O4 C16 O3 178.6(4) . . . . ?
C15 O4 C16 C8 -1.6(6) . . . . ?
C15 C14 C13 O5 -179.0(4) . . . . ?
C15 C14 C13 C12 1.2(7) . . . . ?
C15 C10 C11 C12 0.5(8) . . . . ?
C16 O4 C15 C14 -179.1(4) . . . . ?
C16 O4 C15 C10 -1.4(6) . . . . ?
C16 C8 C7 N2 -7.9(6) . . . . ?
C16 C8 C7 C6 172.3(4) . . . . ?
C16 C8 C9 C10 -2.0(6) . . . . ?
C5 N1 N2 Cu -1.7(4) . . . . ?
C5 N1 N2 C7 -178.6(4) . . . . ?
C5 C4 C3 C2 179.0(5) . . . . ?
C14 C15 C10 C9 -179.8(4) . . . . ?
C14 C15 C10 C11 -0.2(7) . . . . ?
C14 C13 C12 C11 -1.0(8) . . . . ?
C10 C15 C14 C13 -0.6(7) . . . . ?
C13 C12 C11 C10 0.1(9) . . . . ?
C3 C4 C5 O2 6.9(7) . . . . ?
C3 C4 C5 N1 -171.5(5) . . . . ?
C1 O1 C4 C5 -179.1(4) . . . . ?
C1 O1 C4 C3 0.3(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.298 0.250 163.5 31.9 '2 H20'
2 0.000 -0.782 0.750 163.5 31.9 '2 H20'
3 0.500 -0.738 0.250 163.5 31.9 '2 H20'
4 0.500 -0.653 0.750 163.5 31.9 '2 H20'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.128
_oxdiff_exptl_absorpt_empirical_full_min 0.334
####################################################################### 
# 
# 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_cfhzn_autored
_database_code_depnum_ccdc_archive 'CCDC 2343626'
loop_
_audit_author_name
_audit_author_address
'Amit Kumar Singh'
;Banaras Hindu University
India
;
_audit_update_record             
;
2025-01-29 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-01-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
singhamitbhu00@gmail.com
singhvp@bhu.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 N2 O5 Zn0.5, 1[C2H6SO]'
_chemical_formula_sum            'C18 H18 N2 O6 S Zn0.50'
_chemical_formula_weight         423.09
_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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.1405(7)
_cell_length_b                   8.8776(5)
_cell_length_c                   16.5239(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.958(7)
_cell_angle_gamma                90
_cell_volume                     1742.27(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1910
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      53.1110
_cell_measurement_theta_min      3.7010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15791
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.970
_diffrn_reflns_theta_min         5.473
_diffrn_ambient_temperature      100.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -40.00   0.50   13.92    --  -40.58  79.00  24.00   52
  2  ω    -25.00   8.00   0.50   13.92    --  -40.58  79.00  24.00   66
  3  ω   -108.00 -78.00   0.50   13.92    --  -82.50 -79.00 -99.00   60
  4  ω   -140.00-112.00   0.50   13.92    --  -82.50 -79.00 -99.00   56
  5  ω    119.00 144.00   0.50   13.92    --  104.00  79.00  24.00   50
  6  ω     59.00  84.00   0.50   13.92    --  104.00 -79.00 -99.00   50
  7  ω   -109.00 -16.00   0.50   13.92    --  -40.58 -77.00-150.00  186
  8  ω     -1.00  28.00   0.50   13.92    --  -40.58  21.00 -60.00   58
  9  ω    -23.00  30.00   0.50   13.92    --  -40.58  11.00-120.00  106
 10  ω    -27.00  -2.00   0.50   13.92    --  -40.58  21.00-120.00   50
 11  ω    -91.00 -20.00   0.50   13.92    --  -40.58 138.00-150.00  142
 12  ω    -22.00  30.00   0.50   13.92    --  -40.58  21.00 120.00  104
 13  ω    -28.00  30.00   0.50   13.92    --  -40.58  21.00   0.00  116
 14  ω    -24.00  57.00   0.50   13.92    --   40.58 -65.00 120.00  162
 15  ω    -24.00  48.00   0.50   13.92    --   40.58 -43.00 -60.00  144
 16  ω    -22.00  37.00   0.50   13.92    --   40.58 -32.00   0.00  118
 17  ω     42.00  97.00   0.50   13.92    --   40.58-138.00-120.00  110
 18  ω    -33.00  12.00   0.50   13.92    --   40.58 -11.00  60.00   90
 19  ω     20.00  46.00   0.50   13.92    --   40.58 -43.00-180.00   52
 20  ω    -22.00   4.00   0.50   13.92    --   40.58 -79.00 -99.00   52
 21  ω      1.00  43.00   0.50   13.92    --   40.58 -43.00-120.00   84
 22  ω     28.00  69.00   0.50   13.92    --   40.58-104.00  90.00   82
 23  ω    -22.00   3.00   0.50   13.92    --   40.58 -43.00-180.00   50
 24  ω    -27.00  -2.00   0.50   13.92    --   40.58 -11.00-180.00   50
 25  ω    -83.00 -57.00   0.50   13.92    --  -82.50 111.00  30.00   52
 26  ω    -53.00 -13.00   0.50   13.92    --  -82.50  79.00  24.00   80
 27  ω    -45.00 -15.00   0.50   13.92    --  -82.50  42.00-180.00   60
 28  ω   -151.00 -68.00   0.50   13.92    --  -82.50 -25.00 -30.00  166
 29  ω   -142.00-111.00   0.50   13.92    --  -82.50 -93.00  60.00   62
 30  ω    -47.00 -16.00   0.50   13.92    --  -82.50  42.00  30.00   62
 31  ω    -47.00 -16.00   0.50   13.92    --  -82.50  42.00 150.00   62
 32  ω    -91.00 -59.00   0.50   13.92    --  -82.50  79.00  24.00   64
 33  ω    -49.00 -20.00   0.50   13.92    --  -82.50  50.00-150.00   58
 34  ω    -54.00 -17.00   0.50   13.92    --  -82.50 111.00  30.00   74
 35  ω    102.00 161.00   0.50   13.92    --  104.00 111.00  60.00  118
 36  ω    110.00 135.00   0.50   13.92    --  104.00 -87.00 120.00   50
 37  ω     82.00 108.00   0.50   13.92    --  104.00  59.00  60.00   52
 38  ω     94.00 127.00   0.50   13.92    --  104.00 178.00 -90.00   66
 39  ω    137.00 163.00   0.50   13.92    --  104.00  25.00  60.00   52
 40  ω    106.00 132.00   0.50   13.92    --  104.00  25.00  60.00   52
 41  ω     40.00 117.00   0.50   13.92    --  104.00-133.00 -90.00  154
 42  ω     57.00 116.00   0.50   13.92    --  104.00-133.00-120.00  118
 43  ω    139.00 170.00   0.50   13.92    --  104.00 111.00 -30.00   62
 44  ω     36.00  61.00   0.50   13.92    --  104.00 -59.00 120.00   50
 45  ω     38.00  89.00   0.50   13.92    --  104.00-133.00 150.00  102
 46  ω     38.00  66.00   0.50   13.92    --  104.00 -77.00  30.00   56
 47  ω     76.00 118.00   0.50   13.92    --  104.00-133.00   0.00   84
 48  ω     32.00  70.00   0.50   13.92    --  104.00 -93.00  30.00   76
 49  ω     45.00 108.00   0.50   13.92    --  104.00-133.00 -60.00  126
 50  ω     57.00  82.00   0.50   13.92    --  104.00 -87.00-180.00   50
 51  ω    104.00 129.00   0.50   13.92    --  104.00-148.00 -17.80   50
 52  ω     38.00  68.00   0.50   13.92    --  104.00-111.00 -60.00   60
 53  ω     90.00 168.00   0.50   13.92    --  104.00  33.00 150.00  156
 54  ω    131.00 156.00   0.50   13.92    --  104.00  50.00 -30.00   50
 55  ω     76.00 101.00   0.50   13.92    --  104.00 -77.00  30.00   50
 56  ω    105.00 130.00   0.50   13.92    --  104.00 111.00 -30.00   50
 57  ω    134.00 170.00   0.50   13.92    --  104.00 111.00 -90.00   72
 58  ω    129.00 178.00   0.50   13.92    --  104.00   8.00 -60.00   98
 59  ω     39.00  89.00   0.50   13.92    --  104.00 -87.00  90.00  100
 60  ω    129.00 155.00   0.50   13.92    --  104.00  25.00-150.00   52
 61  ω     89.00 121.00   0.50   13.92    --  104.00  25.00-150.00   64
 62  ω     81.00 169.00   0.50   13.92    --  104.00  68.00  30.00  176
 63  ω    138.00 164.00   0.50   13.92    --  104.00  59.00 -60.00   52
 64  ω     34.00  92.00   0.50   13.92    --  104.00 -87.00 120.00  116
 65  ω     90.00  96.50   0.50   13.92    --  104.00  59.00   0.00   13
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2081
_reflns_number_total             3302
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.1151
_refine_ls_restrained_S_all      1.060
_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)+(0.1310P)²+3.5419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2613
_refine_ls_wR_factor_ref         0.2877
_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. Others
 Fixed Sof: O1(0.69) C2(0.95) H2(0.95) C1(0.94) H1(0.94)
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C14(H14), C12(H12), C3(H3), C2(H2), C1(H1)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
3.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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
Zn Zn 0.500000 0.46406(16) 0.750000 0.0522(5) Uani 1 2 d S T P . .
O4 O 0.3646(4) 0.1667(6) 0.5531(3) 0.0595(14) Uani 1 1 d . . . . .
O2 O 0.6180(4) 0.6074(6) 0.8154(3) 0.0651(15) Uani 1 1 d . . . . .
O3 O 0.4311(4) 0.2852(6) 0.6691(3) 0.0601(14) Uani 1 1 d . . . . .
N2 N 0.6196(5) 0.4749(7) 0.6738(4) 0.0535(15) Uani 1 1 d . . . . .
N1 N 0.7105(5) 0.5674(6) 0.7083(4) 0.0528(15) Uani 1 1 d . . . . .
O5 O 0.2042(5) -0.1273(7) 0.3185(4) 0.0764(17) Uani 1 1 d . . . . .
H5 H 0.157594 -0.147375 0.348076 0.115 Uiso 1 1 calc R U . . .
C8 C 0.5312(6) 0.3208(8) 0.5587(5) 0.0519(19) Uani 1 1 d . . . . .
C15 C 0.3650(6) 0.1195(9) 0.4745(5) 0.0520(18) Uani 1 1 d . . . . .
C10 C 0.4496(6) 0.1688(8) 0.4357(5) 0.0539(19) Uani 1 1 d . . . . .
C9 C 0.5323(6) 0.2688(8) 0.4810(5) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.591534 0.301138 0.455582 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6984(7) 0.6246(9) 0.7791(5) 0.0562(19) Uani 1 1 d . . . . .
C11 C 0.4487(7) 0.1124(10) 0.3557(5) 0.062(2) Uani 1 1 d . . . . .
H11 H 0.504954 0.144102 0.327195 0.074 Uiso 1 1 calc R U . . .
C16 C 0.4432(7) 0.2639(9) 0.5998(6) 0.057(2) Uani 1 1 d . . . . .
C14 C 0.2797(7) 0.0197(8) 0.4374(5) 0.0557(19) Uani 1 1 d . . . . .
H14 H 0.222371 -0.011742 0.465061 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6209(6) 0.4218(9) 0.6009(5) 0.0540(19) Uani 1 1 d . . . . .
C13 C 0.2829(7) -0.0302(9) 0.3594(5) 0.062(2) Uani 1 1 d . . . . .
C4 C 0.7919(7) 0.7231(10) 0.8169(6) 0.068(2) Uani 1 1 d . . . . .
C12 C 0.3684(7) 0.0132(9) 0.3189(5) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.370369 -0.026568 0.265886 0.074 Uiso 1 1 calc R U . . .
C3 C 0.8043(7) 0.7770(12) 0.8939(5) 0.074(3) Uani 1 1 d . . . . .
H3 H 0.758875 0.756057 0.932958 0.089 Uiso 1 1 calc R U . . .
C6 C 0.7101(7) 0.4653(9) 0.5535(5) 0.063(2) Uani 1 1 d . . . . .
H6A H 0.747416 0.558196 0.576834 0.094 Uiso 1 1 calc R U . . .
H6B H 0.674961 0.481699 0.495245 0.094 Uiso 1 1 calc R U . . .
H6C H 0.765883 0.384326 0.557790 0.094 Uiso 1 1 calc R U . . .
O1 O 0.8692(8) 0.7767(10) 0.7791(6) 0.088(3) Uani 0.69 1 d . . P . .
C2 C 0.8986(10) 0.8707(15) 0.9042(8) 0.107(4) Uani 0.95 1 d . . P . .
H2 H 0.929407 0.928935 0.951740 0.128 Uiso 0.95 1 calc R U P . .
C1 C 0.9351(10) 0.8630(19) 0.8381(10) 0.141(7) Uani 0.94 1 d . . P . .
H1 H 1.001566 0.912348 0.830249 0.170 Uiso 0.94 1 calc R U P . .


_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
Zn O2 2.049(5) . ?
Zn O2 2.049(5) 2_656 ?
Zn O3 2.132(5) . ?
Zn O3 2.132(5) 2_656 ?
Zn N2 2.112(6) 2_656 ?
Zn N2 2.112(6) . ?
O4 C15 1.366(9) . ?
O4 C16 1.395(10) . ?
O2 C5 1.255(9) . ?
O3 C16 1.199(9) . ?
N2 N1 1.399(8) . ?
N2 C7 1.297(10) . ?
N1 C5 1.313(9) . ?
O5 H5 0.8400 . ?
O5 C13 1.359(9) . ?
C8 C9 1.366(11) . ?
C8 C16 1.470(11) . ?
C8 C7 1.470(11) . ?
C15 C10 1.389(10) . ?
C15 C14 1.404(11) . ?
C10 C9 1.430(11) . ?
C10 C11 1.411(11) . ?
C9 H9 0.9500 . ?
C5 C4 1.467(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(11) . ?
C14 H14 0.9500 . ?
C14 C13 1.371(11) . ?
C7 C6 1.512(10) . ?
C13 C12 1.400(11) . ?
C4 C3 1.339(12) . ?
C4 O1 1.318(11) . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.398(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O1 C1 1.362(13) . ?
C2 H2 0.9500 . ?
C2 C1 1.263(16) . ?
C1 H1 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
O2 Zn O2 103.2(3) . 2_656 ?
O2 Zn O3 89.5(2) . 2_656 ?
O2 Zn O3 159.0(2) 2_656 2_656 ?
O2 Zn O3 159.0(2) . . ?
O2 Zn O3 89.5(2) 2_656 . ?
O2 Zn N2 98.6(2) . 2_656 ?
O2 Zn N2 78.1(2) . . ?
O2 Zn N2 98.6(2) 2_656 . ?
O2 Zn N2 78.1(2) 2_656 2_656 ?
O3 Zn O3 83.7(3) . 2_656 ?
N2 Zn O3 83.6(2) 2_656 2_656 ?
N2 Zn O3 100.3(2) . 2_656 ?
N2 Zn O3 100.3(2) 2_656 . ?
N2 Zn O3 83.6(2) . . ?
N2 Zn N2 174.8(3) 2_656 . ?
C15 O4 C16 125.4(6) . . ?
C5 O2 Zn 110.6(5) . . ?
C16 O3 Zn 127.3(5) . . ?
N1 N2 Zn 111.5(4) . . ?
C7 N2 Zn 132.8(5) . . ?
C7 N2 N1 115.5(6) . . ?
C5 N1 N2 111.4(6) . . ?
C13 O5 H5 109.5 . . ?
C9 C8 C16 117.8(8) . . ?
C9 C8 C7 120.1(7) . . ?
C16 C8 C7 121.9(7) . . ?
O4 C15 C10 119.4(7) . . ?
O4 C15 C14 117.5(7) . . ?
C10 C15 C14 123.1(7) . . ?
C15 C10 C9 117.4(7) . . ?
C15 C10 C11 117.2(7) . . ?
C11 C10 C9 125.4(7) . . ?
C8 C9 C10 124.0(7) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
O2 C5 N1 128.4(7) . . ?
O2 C5 C4 118.7(7) . . ?
N1 C5 C4 112.9(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(8) . . ?
C12 C11 H11 119.5 . . ?
O4 C16 C8 115.9(7) . . ?
O3 C16 O4 114.9(7) . . ?
O3 C16 C8 129.2(8) . . ?
C15 C14 H14 121.6 . . ?
C13 C14 C15 116.9(7) . . ?
C13 C14 H14 121.6 . . ?
N2 C7 C8 120.7(7) . . ?
N2 C7 C6 122.4(7) . . ?
C8 C7 C6 116.7(7) . . ?
O5 C13 C14 121.3(7) . . ?
O5 C13 C12 116.9(8) . . ?
C14 C13 C12 121.9(8) . . ?
C3 C4 C5 122.8(8) . . ?
O1 C4 C5 125.4(9) . . ?
O1 C4 C3 111.8(8) . . ?
C11 C12 C13 119.9(8) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C4 C3 H3 127.6 . . ?
C4 C3 C2 104.8(9) . . ?
C2 C3 H3 127.6 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 O1 C1 103.6(9) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 C3 106.7(10) . . ?
C1 C2 H2 126.6 . . ?
O1 C1 H1 123.5 . . ?
C2 C1 O1 112.9(10) . . ?
C2 C1 H1 123.5 . . ?

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
Zn O2 C5 N1 2.0(11) . . . . ?
Zn O2 C5 C4 -179.7(6) . . . . ?
Zn O3 C16 O4 -162.3(4) . . . . ?
Zn O3 C16 C8 20.4(12) . . . . ?
Zn N2 N1 C5 -0.3(7) . . . . ?
Zn N2 C7 C8 -6.6(11) . . . . ?
Zn N2 C7 C6 170.4(5) . . . . ?
O4 C15 C10 C9 -0.5(10) . . . . ?
O4 C15 C10 C11 177.6(6) . . . . ?
O4 C15 C14 C13 -178.1(7) . . . . ?
O2 C5 C4 C3 10.6(13) . . . . ?
O2 C5 C4 O1 -165.1(9) . . . . ?
N2 N1 C5 O2 -1.2(12) . . . . ?
N2 N1 C5 C4 -179.6(6) . . . . ?
N1 N2 C7 C8 178.8(6) . . . . ?
N1 N2 C7 C6 -4.1(10) . . . . ?
N1 C5 C4 C3 -170.8(8) . . . . ?
N1 C5 C4 O1 13.5(13) . . . . ?
O5 C13 C12 C11 178.7(7) . . . . ?
C15 O4 C16 O3 -176.4(6) . . . . ?
C15 O4 C16 C8 1.3(10) . . . . ?
C15 C10 C9 C8 -1.6(11) . . . . ?
C15 C10 C11 C12 -0.4(12) . . . . ?
C15 C14 C13 O5 179.8(7) . . . . ?
C15 C14 C13 C12 1.4(12) . . . . ?
C10 C15 C14 C13 0.5(11) . . . . ?
C10 C11 C12 C13 2.2(12) . . . . ?
C9 C8 C16 O4 -3.2(10) . . . . ?
C9 C8 C16 O3 174.1(8) . . . . ?
C9 C8 C7 N2 178.3(7) . . . . ?
C9 C8 C7 C6 1.1(10) . . . . ?
C9 C10 C11 C12 177.6(7) . . . . ?
C5 C4 C3 C2 -176.9(9) . . . . ?
C5 C4 O1 C1 178.8(11) . . . . ?
C11 C10 C9 C8 -179.6(7) . . . . ?
C16 O4 C15 C10 0.6(10) . . . . ?
C16 O4 C15 C14 179.2(6) . . . . ?
C16 C8 C9 C10 3.4(11) . . . . ?
C16 C8 C7 N2 -6.1(11) . . . . ?
C16 C8 C7 C6 176.6(7) . . . . ?
C14 C15 C10 C9 -179.1(7) . . . . ?
C14 C15 C10 C11 -1.0(11) . . . . ?
C14 C13 C12 C11 -2.7(12) . . . . ?
C7 N2 N1 C5 175.4(7) . . . . ?
C7 C8 C9 C10 179.1(6) . . . . ?
C7 C8 C16 O4 -178.8(6) . . . . ?
C7 C8 C16 O3 -1.5(12) . . . . ?
C4 C3 C2 C1 -1.7(15) . . . . ?
C4 O1 C1 C2 -4.0(18) . . . . ?
C3 C4 O1 C1 2.7(14) . . . . ?
C3 C2 C1 O1 3.6(19) . . . . ?
O1 C4 C3 C2 -0.7(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.461 420.1 160.1 '4 DMSO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
