# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_HgACP
_database_code_depnum_ccdc_archive 'CCDC 2344346'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_HgACP               
;
PROBLEM: Check Calcd Resid. Dens.  0.76Ang From Hg2            -3.06 eA-3
RESPONSE: The crystal has a high absorbance coefficient. The residual electron density located near the Heavy element (0.76 Ang from Hg). This is probably due to artifacts resulting from absorption correction.
;
_vrf_PLAT972_HgACP_2             
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Hg1            -2.83 eA-3
RESPONSE: The crystal has a high absorbance coefficient. The residual electron density located near the Heavy element (0.92 Ang from Hg). This is probably due to artifacts resulting from absorption correction.
;
_vrf_PLAT972_HgACP_3             
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From Hg2            -2.69 eA-3
RESPONSE: The crystal has a high absorbance coefficient. The residual electron density located near the Heavy element (0.82 Ang from Hg). This is probably due to artifacts resulting from absorption correction.
;
_vrf_PLAT972_HgACP_4             
;
PROBLEM: Check Calcd Resid. Dens.  0.67Ang From Hg2            -2.38 eA-3
RESPONSE: The crystal has a high absorbance coefficient. The residual electron density located near the Heavy element (0.79 Ang from Hg). This is probably due to artifacts resulting from absorption correction.
;
# Added during the CSD deposition process: Monday 24 June 2024 07:12 AM
# end Validation Reply Form

_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H7 Cl3 Hg N4'
_chemical_formula_sum            'C8 H7 Cl3 Hg N4'
_chemical_formula_weight         466.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Hg'
_chemical_oxdiff_usercomment     'LIGHT YELLOW BLOCK'
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'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   21.2883(13)
_cell_length_b                   7.9852(4)
_cell_length_c                   15.3182(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.751(6)
_cell_angle_gamma                90
_cell_volume                     2465.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6635
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      78.2400
_cell_measurement_theta_min      5.9400
_shelx_estimated_absorpt_T_max   0.081
_shelx_estimated_absorpt_T_min   0.056
_exptl_absorpt_coefficient_mu    28.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8384
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.708
_diffrn_reflns_theta_min         4.387
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9918
_diffrn_measured_fraction_theta_max 0.9590
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -20.00   0.50    1.00    --  -38.50 152.00  29.00  172
  2  ω    -85.00  -3.00   0.50    1.00    --  -38.50 121.00-130.00  164
  3  ω     24.00  96.00   0.50    1.00    --   49.56-121.00 146.00  144
  4  ω     81.00 165.00   0.50    2.00    --  107.46 152.00  29.00  168
  5  ω     44.00 110.00   0.50    2.00    --  107.46-121.00 146.00  132
  6  ω     44.00 131.00   0.50    2.00    --  107.46-152.00 -13.00  174
  7  ω     99.00 171.00   0.50    2.00    --  107.46 121.00-130.00  144
  8  ω   -105.00 -35.00   0.50    1.00    --  -38.50 -37.00 -30.00  140
  9  ω    -42.00  28.00   0.50    1.00    --  -38.50  37.00-120.00  140
 10  ω     42.00 109.00   0.50    1.00    --   49.56-152.00 -13.00  134
 11  ω     62.00 113.00   0.50    1.00    --   49.56  57.00-120.00  102
 12  ω    144.00 170.00   0.50    2.00    --  107.46  61.00  30.00   52
 13  ω     46.00  73.00   0.50    2.00    --  107.46-125.00  90.00   54
 14  ω     46.00 121.00   0.50    2.00    --  107.46 -61.00 -90.00  150
 15  ω    132.00 172.00   0.50    2.00    --  107.46  45.00   0.00   80
 16  ω     46.00  77.00   0.50    2.00    --  107.46 -94.00-180.00   62
 17  ω     50.00 131.00   0.50    2.00    --  107.46 -77.00  30.00  162
 18  ω     88.00 113.00   0.50    2.00    --  107.46-125.00  90.00   50
 19  ω     98.00 170.00   0.50    2.00    --  107.46 125.00  60.00  144
 20  ω    105.00 130.00   0.50    2.00    --  107.46  30.00  30.00   50
 21  ω    138.00 175.00   0.50    2.00    --  107.46  30.00  30.00   74
 22  ω     43.00 110.00   0.50    2.00    --  107.46 -45.00  90.00  134
 23  ω    117.00 175.00   0.50    2.00    --  107.46  30.00 150.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0752369000
_diffrn_orient_matrix_UB_12      0.0199441000
_diffrn_orient_matrix_UB_13      0.0468422000
_diffrn_orient_matrix_UB_21      0.0099917000
_diffrn_orient_matrix_UB_22      -0.1878832000
_diffrn_orient_matrix_UB_23      -0.0149083000
_diffrn_orient_matrix_UB_31      0.0081222000
_diffrn_orient_matrix_UB_32      0.0402715000
_diffrn_orient_matrix_UB_33      -0.0940966000
_diffrn_oxdiff_ac3_digest_hkl    0129136fc2a11e4d7f8780048212e9d4b3575f
_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_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2340
_reflns_number_total             2555
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.733
_refine_diff_density_min         -2.780
_refine_diff_density_rms         0.355
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.120
_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)+(0.0798P)²+107.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C11(H11)
2.c X=CH2 refined with riding coordinates:
 C12(H12A,H12B)
;
_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
Hg1 Hg 0.500000 0.000000 0.500000 0.0274(2) Uani 1 2 d S . P . .
Hg2 Hg 0.500000 0.12117(9) 0.750000 0.0283(2) Uani 1 2 d S T P . .
Cl1 Cl 0.71610(19) 0.6648(5) 0.5732(2) 0.0556(10) Uani 1 1 d . . . . .
Cl2 Cl 0.42581(15) 0.0950(4) 0.36071(18) 0.0359(6) Uani 1 1 d . . . . .
Cl3 Cl 0.40924(13) 0.0673(4) 0.61525(16) 0.0319(6) Uani 1 1 d . . . . .
N1 N 0.6188(5) 0.4749(13) 0.4792(7) 0.029(2) Uani 1 1 d . . . . .
N3 N 0.5450(5) 0.3097(13) 0.5381(6) 0.029(2) Uani 1 1 d . . . . .
N7 N 0.6460(5) 0.5359(13) 0.7281(6) 0.032(2) Uani 1 1 d . . . . .
N9 N 0.5633(5) 0.3457(13) 0.7011(6) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.5687(6) 0.3625(15) 0.4724(8) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.548254 0.316160 0.412907 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5783(5) 0.3792(13) 0.6206(7) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.6274(6) 0.4942(13) 0.6359(7) 0.025(2) Uani 1 1 d . . . . .
C6 C 0.6489(6) 0.5345(16) 0.5615(8) 0.033(3) Uani 1 1 d . . . . .
C8 C 0.6053(6) 0.4403(17) 0.7634(8) 0.035(3) Uani 1 1 d . . . . .
H8 H 0.607440 0.442972 0.826357 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6912(7) 0.6658(18) 0.7820(9) 0.048(4) Uani 1 1 d . . . . .
H10A H 0.691783 0.761171 0.740972 0.057 Uiso 1 1 calc R U . . .
H10B H 0.673942 0.707326 0.830775 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7572(7) 0.6079(17) 0.8237(11) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.781451 0.569841 0.785158 0.056 Uiso 1 1 calc R U . . .
C12 C 0.7866(9) 0.605(2) 0.9156(12) 0.066(5) Uani 1 1 d . . . . .
H12A H 0.763110 0.642387 0.955227 0.079 Uiso 1 1 calc R U . . .
H12B H 0.830813 0.565202 0.940958 0.079 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
Hg1 Cl2 2.336(3) 5_656 ?
Hg1 Cl2 2.336(3) . ?
Hg1 N3 2.649(10) . ?
Hg1 N3 2.649(10) 5_656 ?
Hg2 Cl3 2.369(2) 2_656 ?
Hg2 Cl3 2.369(2) . ?
Hg2 N9 2.499(10) . ?
Hg2 N9 2.499(10) 2_656 ?
Cl1 C6 1.731(13) . ?
N1 C2 1.372(15) . ?
N1 C6 1.307(16) . ?
N3 C2 1.330(13) . ?
N3 C4 1.354(14) . ?
N7 C5 1.380(14) . ?
N7 C8 1.390(16) . ?
N7 C10 1.474(16) . ?
N9 C4 1.394(13) . ?
N9 C8 1.316(15) . ?
C2 H2 0.9500 . ?
C4 C5 1.354(15) . ?
C5 C6 1.395(15) . ?
C8 H8 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.42(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.35(2) . ?
C12 H12A 0.9500 . ?
C12 H12B 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
Cl2 Hg1 Cl2 180.0 5_656 . ?
Cl2 Hg1 N3 89.3(2) . . ?
Cl2 Hg1 N3 89.3(2) 5_656 5_656 ?
Cl2 Hg1 N3 90.7(2) 5_656 . ?
Cl2 Hg1 N3 90.7(2) . 5_656 ?
N3 Hg1 N3 180.0 . 5_656 ?
Cl3 Hg2 Cl3 159.10(16) 2_656 . ?
Cl3 Hg2 N9 91.4(2) 2_656 . ?
Cl3 Hg2 N9 91.4(2) . 2_656 ?
Cl3 Hg2 N9 103.7(2) 2_656 2_656 ?
Cl3 Hg2 N9 103.7(2) . . ?
N9 Hg2 N9 88.3(5) 2_656 . ?
C6 N1 C2 116.1(10) . . ?
C2 N3 Hg1 109.1(7) . . ?
C2 N3 C4 111.4(10) . . ?
C4 N3 Hg1 129.2(7) . . ?
C5 N7 C8 104.9(9) . . ?
C5 N7 C10 131.6(11) . . ?
C8 N7 C10 123.0(11) . . ?
C4 N9 Hg2 134.5(7) . . ?
C8 N9 Hg2 120.0(8) . . ?
C8 N9 C4 103.7(10) . . ?
N1 C2 H2 115.7 . . ?
N3 C2 N1 128.6(11) . . ?
N3 C2 H2 115.7 . . ?
N3 C4 N9 123.2(10) . . ?
N3 C4 C5 125.5(10) . . ?
C5 C4 N9 111.2(10) . . ?
N7 C5 C6 135.9(11) . . ?
C4 C5 N7 107.0(9) . . ?
C4 C5 C6 117.0(11) . . ?
N1 C6 Cl1 116.8(9) . . ?
N1 C6 C5 121.0(12) . . ?
C5 C6 Cl1 122.2(10) . . ?
N7 C8 H8 123.4 . . ?
N9 C8 N7 113.3(10) . . ?
N9 C8 H8 123.4 . . ?
N7 C10 H10A 108.9 . . ?
N7 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 N7 113.3(13) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.4(16) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?

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
Hg1 N3 C2 N1 -150.2(11) . . . . ?
Hg1 N3 C4 N9 -39.5(15) . . . . ?
Hg1 N3 C4 C5 143.7(9) . . . . ?
Hg2 N9 C4 N3 17.5(17) . . . . ?
Hg2 N9 C4 C5 -165.2(8) . . . . ?
Hg2 N9 C8 N7 168.0(8) . . . . ?
N3 C4 C5 N7 178.0(11) . . . . ?
N3 C4 C5 C6 -5.2(17) . . . . ?
N7 C5 C6 Cl1 1(2) . . . . ?
N7 C5 C6 N1 -178.4(12) . . . . ?
N7 C10 C11 C12 -117.8(16) . . . . ?
N9 C4 C5 N7 0.8(13) . . . . ?
N9 C4 C5 C6 177.6(10) . . . . ?
C2 N1 C6 Cl1 175.5(9) . . . . ?
C2 N1 C6 C5 -4.7(17) . . . . ?
C2 N3 C4 N9 179.8(11) . . . . ?
C2 N3 C4 C5 3.0(16) . . . . ?
C4 N3 C2 N1 -1.5(18) . . . . ?
C4 N9 C8 N7 1.0(14) . . . . ?
C4 C5 C6 Cl1 -174.2(9) . . . . ?
C4 C5 C6 N1 6.0(17) . . . . ?
C5 N7 C8 N9 -0.5(15) . . . . ?
C5 N7 C10 C11 -93.0(16) . . . . ?
C6 N1 C2 N3 2.5(19) . . . . ?
C8 N7 C5 C4 -0.2(13) . . . . ?
C8 N7 C5 C6 -176.1(13) . . . . ?
C8 N7 C10 C11 96.1(17) . . . . ?
C8 N9 C4 N3 -178.3(11) . . . . ?
C8 N9 C4 C5 -1.1(13) . . . . ?
C10 N7 C5 C4 -172.4(13) . . . . ?
C10 N7 C5 C6 12(2) . . . . ?
C10 N7 C8 N9 172.5(12) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.760
_oxdiff_exptl_absorpt_empirical_full_min 0.536
####################################################################### 
# 
# 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_HgMCP
_database_code_depnum_ccdc_archive 'CCDC 2344347'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H5 Cl3 Hg N4'
_chemical_formula_sum            'C6 H5 Cl3 Hg N4'
_chemical_formula_weight         440.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Hg'
_chemical_oxdiff_usercomment     'colourless block'
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'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.1765(4)
_cell_length_b                   10.5309(4)
_cell_length_c                   14.9341(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2072.26(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5380
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      77.6940
_cell_measurement_theta_min      5.3560
_shelx_estimated_absorpt_T_max   0.082
_shelx_estimated_absorpt_T_min   0.054
_exptl_absorpt_coefficient_mu    33.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8561
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.241
_diffrn_reflns_theta_min         5.377
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9654
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  30.00   0.50    0.50    --  -38.50  88.00 -76.00  196
  2  ω     -8.00  79.00   0.50    0.50    --   49.56 -88.00 167.00  174
  3  ω    105.00 141.00   0.50    2.00    --  107.46  88.00 -76.00   72
  4  ω     40.00 131.00   0.50    2.00    --  107.46 -88.00 167.00  182
  5  ω    -21.00  27.00   0.50    0.50    --  -38.50  37.00  90.00   96
  6  ω     83.00 110.00   0.50    0.50    --   49.56  37.00 120.00   54
  7  ω    143.00 169.00   0.50    2.00    --  107.46  61.00-180.00   52
  8  ω     96.00 127.00   0.50    2.00    --  107.46  61.00-180.00   62
  9  ω     50.00  97.00   0.50    2.00    --  107.46 -94.00  30.00   94
 10  ω     48.00 113.00   0.50    2.00    --  107.46-125.00   0.00  130
 11  ω     43.00 101.00   0.50    2.00    --  107.46 -30.00 -90.00  116
 12  ω    124.00 165.00   0.50    2.00    --  107.46  77.00  60.00   82
 13  ω     39.00 107.00   0.50    2.00    --  107.46 -94.00  60.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0545121000
_diffrn_orient_matrix_UB_12      0.0971390000
_diffrn_orient_matrix_UB_13      0.0602219000
_diffrn_orient_matrix_UB_21      -0.0862063000
_diffrn_orient_matrix_UB_22      -0.0103755000
_diffrn_orient_matrix_UB_23      0.0693796000
_diffrn_orient_matrix_UB_31      0.0572061000
_diffrn_orient_matrix_UB_32      -0.1086091000
_diffrn_orient_matrix_UB_33      0.0471918000
_diffrn_oxdiff_ac3_digest_hkl    01f2140fbba83528d2a3e8a5ceaebd8941cc2e
_diffrn_oxdiff_digest_frames     
;
014c2958e4288f94ec58fc943f6eaa3c8300028b000
;
_diffrn_oxdiff_digest_hkl        
;
01f87ae57af9eca32c004e1236c94d6273297a
;
_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_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1964
_reflns_number_total             2135
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.249
_refine_diff_density_min         -3.736
_refine_diff_density_rms         0.353
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.090
_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)+(0.0903P)²+23.0946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1546
_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:
 C2(H2), C8(H8)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_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
Hg1 Hg 0.500000 0.000000 0.500000 0.0215(2) Uani 1 2 d S . P . .
Hg2 Hg 0.500000 0.10142(5) 0.250000 0.0229(2) Uani 1 2 d S T P . .
Cl1 Cl 0.33160(13) 0.64737(18) 0.54514(10) 0.0201(4) Uani 1 1 d . . . . .
Cl2 Cl 0.61782(14) 0.06784(19) 0.60861(12) 0.0237(4) Uani 1 1 d . . . . .
Cl3 Cl 0.36319(14) 0.0652(2) 0.15131(12) 0.0255(4) Uani 1 1 d . . . . .
N1 N 0.3885(5) 0.4115(7) 0.5906(4) 0.0233(14) Uani 1 1 d . . . . .
N3 N 0.4268(5) 0.2369(7) 0.4937(4) 0.0232(14) Uani 1 1 d . . . . .
N7 N 0.3625(5) 0.4859(6) 0.3493(4) 0.0202(13) Uani 1 1 d . . . . .
N9 N 0.4123(5) 0.2834(7) 0.3349(4) 0.0222(14) Uani 1 1 d . . . . .
C2 C 0.4157(6) 0.2913(8) 0.5735(5) 0.0241(16) Uani 1 1 d . . . . .
H2 H 0.428418 0.239057 0.624133 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4055(6) 0.3142(8) 0.4252(5) 0.0208(15) Uani 1 1 d . . . . .
C5 C 0.3770(6) 0.4398(8) 0.4352(5) 0.0215(15) Uani 1 1 d . . . . .
C6 C 0.3673(6) 0.4856(8) 0.5214(6) 0.0223(15) Uani 1 1 d . . . . .
C8 C 0.3846(6) 0.3881(8) 0.2944(5) 0.0229(16) Uani 1 1 d . . . . .
H8 H 0.380348 0.394699 0.231087 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3291(7) 0.6123(7) 0.3224(5) 0.0226(16) Uani 1 1 d . . . . .
H10A H 0.331999 0.619537 0.257062 0.034 Uiso 1 1 calc R U . . .
H10B H 0.373616 0.676249 0.349450 0.034 Uiso 1 1 calc R U . . .
H10C H 0.259226 0.626076 0.342732 0.034 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
Hg1 Cl2 2.3561(18) . ?
Hg1 Cl2 2.3562(18) 5_656 ?
Hg1 Cl3 2.9712(18) 7_556 ?
Hg1 Cl3 2.9712(18) 3_655 ?
Hg1 N3 2.677(7) . ?
Hg1 N3 2.677(7) 5_656 ?
Hg2 Cl3 2.3595(18) 3_655 ?
Hg2 Cl3 2.3594(18) . ?
Hg2 N9 2.572(7) . ?
Hg2 N9 2.572(7) 3_655 ?
Cl1 C6 1.802(9) . ?
N1 C2 1.340(11) . ?
N1 C6 1.325(11) . ?
N3 C2 1.330(10) . ?
N3 C4 1.338(10) . ?
N7 C5 1.384(10) . ?
N7 C8 1.348(10) . ?
N7 C10 1.459(10) . ?
N9 C4 1.389(9) . ?
N9 C8 1.309(11) . ?
C2 H2 0.9500 . ?
C4 C5 1.382(12) . ?
C5 C6 1.381(11) . ?
C8 H8 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
Cl2 Hg1 Cl2 180.0 . 5_656 ?
Cl2 Hg1 Cl3 86.92(6) . 7_556 ?
Cl2 Hg1 Cl3 93.08(6) 5_656 7_556 ?
Cl2 Hg1 Cl3 93.08(6) . 3_655 ?
Cl2 Hg1 Cl3 86.92(6) 5_656 3_655 ?
Cl2 Hg1 N3 88.79(15) . . ?
Cl2 Hg1 N3 91.21(15) . 5_656 ?
Cl2 Hg1 N3 91.21(15) 5_656 . ?
Cl2 Hg1 N3 88.79(15) 5_656 5_656 ?
Cl3 Hg1 Cl3 180.0 3_655 7_556 ?
N3 Hg1 Cl3 91.34(15) . 7_556 ?
N3 Hg1 Cl3 88.66(15) . 3_655 ?
N3 Hg1 Cl3 91.34(15) 5_656 3_655 ?
N3 Hg1 Cl3 88.66(15) 5_656 7_556 ?
N3 Hg1 N3 180.0 . 5_656 ?
Cl3 Hg2 Cl3 161.41(11) . 3_655 ?
Cl3 Hg2 N9 98.95(15) . 3_655 ?
Cl3 Hg2 N9 98.95(15) 3_655 . ?
Cl3 Hg2 N9 94.88(16) 3_655 3_655 ?
Cl3 Hg2 N9 94.88(16) . . ?
N9 Hg2 N9 83.6(3) . 3_655 ?
Hg2 Cl3 Hg1 92.80(6) . 3_655 ?
C6 N1 C2 117.6(7) . . ?
C2 N3 Hg1 114.2(5) . . ?
C2 N3 C4 113.6(7) . . ?
C4 N3 Hg1 132.0(5) . . ?
C5 N7 C10 128.1(7) . . ?
C8 N7 C5 105.4(7) . . ?
C8 N7 C10 126.5(7) . . ?
C4 N9 Hg2 133.0(5) . . ?
C8 N9 Hg2 121.7(5) . . ?
C8 N9 C4 103.5(7) . . ?
N1 C2 H2 116.3 . . ?
N3 C2 N1 127.4(7) . . ?
N3 C2 H2 116.3 . . ?
N3 C4 N9 125.9(7) . . ?
N3 C4 C5 123.8(7) . . ?
C5 C4 N9 110.3(7) . . ?
C4 C5 N7 105.8(7) . . ?
C6 C5 N7 136.7(8) . . ?
C6 C5 C4 117.4(7) . . ?
N1 C6 Cl1 117.2(6) . . ?
N1 C6 C5 120.2(8) . . ?
C5 C6 Cl1 122.6(7) . . ?
N7 C8 H8 122.5 . . ?
N9 C8 N7 115.0(7) . . ?
N9 C8 H8 122.5 . . ?
N7 C10 H10A 109.5 . . ?
N7 C10 H10B 109.5 . . ?
N7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
Hg1 N3 C2 N1 174.3(7) . . . . ?
Hg1 N3 C4 N9 3.8(12) . . . . ?
Hg1 N3 C4 C5 -173.4(6) . . . . ?
Hg2 N9 C4 N3 -15.8(12) . . . . ?
Hg2 N9 C4 C5 161.8(5) . . . . ?
Hg2 N9 C8 N7 -164.7(5) . . . . ?
N3 C4 C5 N7 179.7(7) . . . . ?
N3 C4 C5 C6 -2.0(12) . . . . ?
N7 C5 C6 Cl1 -2.9(14) . . . . ?
N7 C5 C6 N1 179.9(9) . . . . ?
N9 C4 C5 N7 2.1(9) . . . . ?
N9 C4 C5 C6 -179.6(7) . . . . ?
C2 N1 C6 Cl1 -179.6(6) . . . . ?
C2 N1 C6 C5 -2.2(12) . . . . ?
C2 N3 C4 N9 178.8(7) . . . . ?
C2 N3 C4 C5 1.6(11) . . . . ?
C4 N3 C2 N1 -1.5(12) . . . . ?
C4 N9 C8 N7 1.5(10) . . . . ?
C4 C5 C6 Cl1 179.6(6) . . . . ?
C4 C5 C6 N1 2.3(11) . . . . ?
C5 N7 C8 N9 -0.3(10) . . . . ?
C6 N1 C2 N3 1.9(13) . . . . ?
C8 N7 C5 C4 -1.1(8) . . . . ?
C8 N7 C5 C6 -178.9(9) . . . . ?
C8 N9 C4 N3 -179.8(8) . . . . ?
C8 N9 C4 C5 -2.2(9) . . . . ?
C10 N7 C5 C4 178.1(7) . . . . ?
C10 N7 C5 C6 0.3(15) . . . . ?
C10 N7 C8 N9 -179.5(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.095
_oxdiff_exptl_absorpt_empirical_full_min 0.331

# start Validation Reply Form
_vrf_PLAT972_HgMCP               
;
PROBLEM: Check Calcd Resid. Dens.  1.75Ang From Cl2            -3.81 eA-3  
RESPONSE: The crystal has a high absorbance coefficient. The residual 
electron density located near the Heavy element (0.9 Ang from Hg). This 
is probably due to artifacts resulting from absorption correction.
;
_vrf_PLAT971_HgMCP               
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From Hg1             3.28 eA-3  
RESPONSE: The crystal has a high absorbance coefficient. The residual 
electron density located near the Heavy element (0.93 Ang from Hg). This 
is probably due to artifacts resulting from absorption correction.
;
_vrf_PLAT974_HgMCP               
;
PROBLEM: Check Calcd Negative Resid. Density on       Hg1      -1.53 eA-3  
RESPONSE: The crystal has a high absorbance coefficient. The residual 
electron density located near the Heavy element (Hg). This 
is probably due to artifacts resulting from absorption correction.
;
# 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_cdbcp
_database_code_depnum_ccdc_archive 'CCDC 2344349'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H9 Cd Cl3 N4'
_chemical_formula_sum            'C12 H9 Cd Cl3 N4'
_chemical_formula_weight         427.98
_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'
Cd Cd 0.1185 4.6533 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.7616(5)
_cell_length_b                   13.8750(3)
_cell_length_c                   17.3043(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.316(5)
_cell_angle_gamma                90
_cell_volume                     3056.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4391
_cell_measurement_temperature    295.90(10)
_cell_measurement_theta_max      74.9040
_cell_measurement_theta_min      5.5150
_shelx_estimated_absorpt_T_max   0.169
_shelx_estimated_absorpt_T_min   0.118
_exptl_absorpt_coefficient_mu    16.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11218
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.788
_diffrn_reflns_theta_min         4.217
_diffrn_ambient_temperature      295.90
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -52.84   0.38    1.00    --  -38.50-161.00 -91.00  132
  2  ω    -81.00  -0.06   0.38    1.00    --  -38.50 117.00 146.00  213
  3  ω   -108.00 -27.06   0.38    1.00    --  -38.50 161.00 -63.00  213
  4  ω     21.00  91.30   0.38    1.00    --   48.56-117.00  58.00  185
  5  ω     47.00 116.16   0.38    1.00    --   48.56-161.00 -91.00  182
  6  ω     74.00 157.22   0.38    4.00    --  102.63 161.00 -63.00  219
  7  ω     49.00 108.28   0.38    4.00    --  102.63-161.00 -91.00  156
  8  ω     74.00  99.08   0.38    4.00    --  102.63-117.00  58.00   66
  9  ω    102.00 164.70   0.38    4.00    --  102.63 117.00 146.00  165
 10  ω   -104.00 -38.64   0.38    1.00    --  -38.50 -19.00  60.00  172
 11  ω     74.00 108.20   0.38    1.00    --   48.56  57.00 150.00   90
 12  ω     41.00 110.16   0.38    4.00    --  102.63-125.00  30.00  182
 13  ω     82.00 108.22   0.38    4.00    --  102.63-125.00 120.00   69
 14  ω     78.00 105.36   0.38    4.00    --  102.63 -45.00-120.00   72
 15  ω    110.00 161.30   0.38    4.00    --  102.63  45.00 -30.00  135
 16  ω     40.00  97.00   0.38    4.00    --  102.63 -30.00   0.00  150
 17  ω     65.00 100.72   0.38    4.00    --  102.63 -94.00 -90.00   94
 18  ω    106.00 163.76   0.38    4.00    --  102.63  77.00 -90.00  152
 19  ω     64.00 104.28   0.38    4.00    --  102.63 -94.00  30.00  106
 20  ω    110.00 161.30   0.38    4.00    --  102.63 125.00  30.00  135
 21  ω     42.00 101.28   0.38    4.00    --  102.63 -45.00   0.00  156
 22  ω     46.00  75.26   0.38    4.00    --  102.63 -45.00-120.00   77
 23  ω    100.00 166.12   0.38    4.00    --  102.63  45.00  60.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2592
_reflns_number_total             3052
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.843
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3052
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.060
_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)+(0.0793P)²+12.5054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C12-C11 \\sim C18-C11 \\sim C13-C12 \\sim C18-C17 \\sim C14-C13 \\sim C9-C17
\\sim C9-C3 \\sim C15-C14 ~
 C16-C15 \\sim C7-C3 \\sim C7-C11 \\sim C16-C11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C9)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C16(0.5) H16(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5)
 H14(0.5) C15(0.5) H15(0.5) C7(0.5) H7(0.5) C18(0.5) H18(0.5) C3(0.5) H3(0.5)
 C17(0.5) H17(0.5) C9(0.5) H9(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C16(H16), C12(H12), C13(H13), C14(H14), C15(H15), C7(H7),
 C18(H18), C3(H3), C17(H17), C9(H9)
5.c Fitted hexagon refined as free rotating group:
 C16(C11,C12,C13,C14,C15)
;
_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
Cd1 Cd 0.500000 1.000000 0.500000 0.04294(19) Uani 1 2 d S . P . .
Cd2 Cd 0.250000 0.92439(4) 0.500000 0.04337(19) Uani 1 2 d S T P . .
Cl1 Cl 0.67170(18) 0.58252(15) 0.72623(15) 0.0823(6) Uani 1 1 d . . . . .
Cl2 Cl 0.61371(11) 0.94653(10) 0.41931(9) 0.0492(3) Uani 1 1 d . . . . .
Cl3 Cl 0.16480(12) 0.91431(12) 0.61102(9) 0.0536(4) Uani 1 1 d . . . . .
N1 N 0.6815(5) 0.7400(5) 0.6488(4) 0.0639(15) Uani 1 1 d . . . . .
N3 N 0.5424(4) 0.8496(4) 0.5769(3) 0.0467(11) Uani 1 1 d . . . . .
N7 N 0.4264(4) 0.6702(4) 0.6569(3) 0.0517(12) Uani 1 1 d . . . . .
N9 N 0.3716(4) 0.8048(4) 0.5786(3) 0.0505(11) Uani 1 1 d . . . . .
C2 C 0.6406(5) 0.8195(5) 0.6044(4) 0.0583(16) Uani 1 1 d . . . . .
H2 H 0.687316 0.858362 0.591346 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4782(5) 0.7920(4) 0.5981(4) 0.0444(12) Uani 1 1 d . . . . .
C5 C 0.5127(5) 0.7083(4) 0.6460(3) 0.0456(12) Uani 1 1 d . . . . .
C6 C 0.6177(6) 0.6849(5) 0.6694(4) 0.0575(15) Uani 1 1 d . . . . .
C8 C 0.3467(5) 0.7305(5) 0.6156(4) 0.0547(15) Uani 1 1 d . . . . .
H8 H 0.278744 0.720623 0.613257 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4189(7) 0.5823(5) 0.7018(5) 0.0625(17) Uani 1 1 d . . . . .
H10A H 0.353374 0.583225 0.710668 0.075 Uiso 1 1 calc R U . . .
H10B H 0.476022 0.581450 0.756138 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4399(12) 0.4936(6) 0.5802(6) 0.098(6) Uani 0.5 1 d DG U P A 2
H16 H 0.439555 0.551878 0.553601 0.118 Uiso 0.5 1 calc R U P A 2
C11 C 0.4235(7) 0.4920(4) 0.6546(4) 0.073(2) Uani 1 1 d DG U . . .
C12 C 0.4240(10) 0.4049(6) 0.6944(6) 0.080(6) Uani 0.5 1 d DG U P A 2
H12 H 0.413047 0.403825 0.744220 0.096 Uiso 0.5 1 calc R U P A 2
C13 C 0.4410(13) 0.3192(4) 0.6598(9) 0.086(6) Uani 0.5 1 d DG U P A 2
H13 H 0.441424 0.260936 0.686363 0.104 Uiso 0.5 1 calc R U P A 2
C14 C 0.4575(14) 0.3208(7) 0.5853(9) 0.099(7) Uani 0.5 1 d DG U P A 2
H14 H 0.468866 0.263517 0.562125 0.119 Uiso 0.5 1 calc R U P A 2
C15 C 0.4569(15) 0.4080(9) 0.5455(8) 0.129(8) Uani 0.5 1 d DG U P A 2
H15 H 0.467932 0.408987 0.495743 0.154 Uiso 0.5 1 calc R U P A 2
C7 C 0.3521(15) 0.4831(13) 0.5738(9) 0.084(5) Uani 0.5 1 d D U P A 1
H7 H 0.309788 0.535505 0.548620 0.101 Uiso 0.5 1 calc R U P A 1
C18 C 0.4806(18) 0.4133(10) 0.6983(11) 0.084(6) Uani 0.5 1 d D U P A 1
H18 H 0.517456 0.414365 0.755845 0.100 Uiso 0.5 1 calc R U P A 1
C3 C 0.3414(19) 0.3995(13) 0.5292(14) 0.106(7) Uani 0.5 1 d D U P A 1
H3 H 0.301107 0.397099 0.472279 0.127 Uiso 0.5 1 calc R U P A 1
C17 C 0.479(3) 0.3321(16) 0.6493(15) 0.134(11) Uani 0.5 1 d D U P A 1
H17 H 0.533033 0.287421 0.667246 0.161 Uiso 0.5 1 calc R U P A 1
C9 C 0.393(2) 0.3187(19) 0.5724(18) 0.132(10) Uani 0.5 1 d D U P A 1
H9 H 0.372046 0.257216 0.551405 0.159 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl2 2.5707(13) . ?
Cd1 Cl2 2.5707(13) 5_676 ?
Cd1 Cl3 2.6343(15) 2_556 ?
Cd1 Cl3 2.6343(15) 6_675 ?
Cd1 N3 2.424(5) 5_676 ?
Cd1 N3 2.424(5) . ?
Cd2 Cl2 2.5857(15) 5_676 ?
Cd2 Cl2 2.5857(14) 6_575 ?
Cd2 Cl3 2.6069(14) 2_556 ?
Cd2 Cl3 2.6069(14) . ?
Cd2 N9 2.382(5) . ?
Cd2 N9 2.382(5) 2_556 ?
Cl1 C6 1.727(7) . ?
N1 C2 1.340(9) . ?
N1 C6 1.311(9) . ?
N3 C2 1.318(8) . ?
N3 C4 1.343(7) . ?
N7 C5 1.378(8) . ?
N7 C8 1.349(8) . ?
N7 C10 1.470(8) . ?
N9 C4 1.386(8) . ?
N9 C8 1.326(8) . ?
C2 H2 0.9300 . ?
C4 C5 1.400(8) . ?
C5 C6 1.383(9) . ?
C8 H8 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.510(10) . ?
C16 H16 0.9300 . ?
C16 C11 1.3900 . ?
C16 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 C7 1.376(12) . ?
C11 C18 1.389(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C7 C3 1.369(13) . ?
C18 H18 0.9300 . ?
C18 C17 1.405(14) . ?
C3 H3 0.9300 . ?
C3 C9 1.384(14) . ?
C17 H17 0.9300 . ?
C17 C9 1.414(15) . ?
C9 H9 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
Cl2 Cd1 Cl2 180.0 . 5_676 ?
Cl2 Cd1 Cl3 89.62(5) . 6_675 ?
Cl2 Cd1 Cl3 90.38(4) 5_676 6_675 ?
Cl2 Cd1 Cl3 90.38(4) . 2_556 ?
Cl2 Cd1 Cl3 89.62(5) 5_676 2_556 ?
Cl3 Cd1 Cl3 180.0 2_556 6_675 ?
N3 Cd1 Cl2 88.88(12) . . ?
N3 Cd1 Cl2 88.88(12) 5_676 5_676 ?
N3 Cd1 Cl2 91.12(12) . 5_676 ?
N3 Cd1 Cl2 91.12(12) 5_676 . ?
N3 Cd1 Cl3 88.46(13) . 2_556 ?
N3 Cd1 Cl3 91.54(13) 5_676 2_556 ?
N3 Cd1 Cl3 88.46(13) 5_676 6_675 ?
N3 Cd1 Cl3 91.54(13) . 6_675 ?
N3 Cd1 N3 180.0 5_676 . ?
Cl2 Cd2 Cl2 92.32(7) 5_676 6_575 ?
Cl2 Cd2 Cl3 94.37(5) 6_575 2_556 ?
Cl2 Cd2 Cl3 89.90(5) 5_676 2_556 ?
Cl2 Cd2 Cl3 89.90(5) 6_575 . ?
Cl2 Cd2 Cl3 94.37(5) 5_676 . ?
Cl3 Cd2 Cl3 173.85(8) . 2_556 ?
N9 Cd2 Cl2 88.03(14) . 5_676 ?
N9 Cd2 Cl2 88.03(14) 2_556 6_575 ?
N9 Cd2 Cl2 177.42(12) . 6_575 ?
N9 Cd2 Cl2 177.42(12) 2_556 5_676 ?
N9 Cd2 Cl3 87.53(12) 2_556 2_556 ?
N9 Cd2 Cl3 88.19(13) . 2_556 ?
N9 Cd2 Cl3 87.53(12) . . ?
N9 Cd2 Cl3 88.19(13) 2_556 . ?
N9 Cd2 N9 91.7(3) . 2_556 ?
Cd1 Cl2 Cd2 88.46(4) . 5_676 ?
Cd2 Cl3 Cd1 86.67(4) . 2_556 ?
C6 N1 C2 117.2(6) . . ?
C2 N3 Cd1 118.1(4) . . ?
C2 N3 C4 113.8(5) . . ?
C4 N3 Cd1 128.1(4) . . ?
C5 N7 C10 128.9(6) . . ?
C8 N7 C5 105.0(5) . . ?
C8 N7 C10 126.0(6) . . ?
C4 N9 Cd2 132.7(4) . . ?
C8 N9 Cd2 124.2(4) . . ?
C8 N9 C4 103.1(5) . . ?
N1 C2 H2 115.9 . . ?
N3 C2 N1 128.1(6) . . ?
N3 C2 H2 115.9 . . ?
N3 C4 N9 127.0(5) . . ?
N3 C4 C5 123.0(5) . . ?
N9 C4 C5 109.9(5) . . ?
N7 C5 C4 106.4(5) . . ?
N7 C5 C6 136.8(6) . . ?
C6 C5 C4 116.8(6) . . ?
N1 C6 Cl1 116.5(5) . . ?
N1 C6 C5 121.1(6) . . ?
C5 C6 Cl1 122.4(5) . . ?
N7 C8 H8 122.2 . . ?
N9 C8 N7 115.5(6) . . ?
N9 C8 H8 122.2 . . ?
N7 C10 H10A 109.2 . . ?
N7 C10 H10B 109.2 . . ?
N7 C10 C11 112.1(6) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C11 C10 122.9(6) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 C10 116.6(6) . . ?
C7 C11 C10 117.6(9) . . ?
C7 C11 C18 121.4(12) . . ?
C18 C11 C10 119.3(10) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C11 C7 H7 119.0 . . ?
C3 C7 C11 122.1(16) . . ?
C3 C7 H7 119.0 . . ?
C11 C18 H18 122.4 . . ?
C11 C18 C17 115.1(17) . . ?
C17 C18 H18 122.4 . . ?
C7 C3 H3 121.4 . . ?
C7 C3 C9 117(2) . . ?
C9 C3 H3 121.4 . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C9 119(3) . . ?
C9 C17 H17 120.3 . . ?
C3 C9 C17 118(2) . . ?
C3 C9 H9 120.8 . . ?
C17 C9 H9 120.8 . . ?

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
Cd1 N3 C2 N1 179.0(6) . . . . ?
Cd1 N3 C4 N9 1.8(9) . . . . ?
Cd1 N3 C4 C5 -177.2(4) . . . . ?
Cd2 N9 C4 N3 1.6(9) . . . . ?
Cd2 N9 C4 C5 -179.3(4) . . . . ?
Cd2 N9 C8 N7 179.6(4) . . . . ?
N3 C4 C5 N7 178.3(5) . . . . ?
N3 C4 C5 C6 -1.9(9) . . . . ?
N7 C5 C6 Cl1 1.3(11) . . . . ?
N7 C5 C6 N1 -178.9(7) . . . . ?
N7 C10 C11 C16 3.9(11) . . . . ?
N7 C10 C11 C12 175.9(8) . . . . ?
N7 C10 C11 C7 -55.0(14) . . . . ?
N7 C10 C11 C18 139.7(13) . . . . ?
N9 C4 C5 N7 -0.8(7) . . . . ?
N9 C4 C5 C6 179.0(5) . . . . ?
C2 N1 C6 Cl1 179.8(6) . . . . ?
C2 N1 C6 C5 0.0(11) . . . . ?
C2 N3 C4 N9 179.8(6) . . . . ?
C2 N3 C4 C5 0.8(8) . . . . ?
C4 N3 C2 N1 0.8(11) . . . . ?
C4 N9 C8 N7 -0.4(8) . . . . ?
C4 C5 C6 Cl1 -178.4(5) . . . . ?
C4 C5 C6 N1 1.4(10) . . . . ?
C5 N7 C8 N9 -0.1(8) . . . . ?
C5 N7 C10 C11 -73.3(9) . . . . ?
C6 N1 C2 N3 -1.2(12) . . . . ?
C8 N7 C5 C4 0.5(7) . . . . ?
C8 N7 C5 C6 -179.2(7) . . . . ?
C8 N7 C10 C11 105.5(8) . . . . ?
C8 N9 C4 N3 -178.4(6) . . . . ?
C8 N9 C4 C5 0.7(7) . . . . ?
C10 N7 C5 C4 179.5(6) . . . . ?
C10 N7 C5 C6 -0.2(12) . . . . ?
C10 N7 C8 N9 -179.1(6) . . . . ?
C10 C11 C12 C13 -172.2(9) . . . . ?
C10 C11 C7 C3 -172.0(18) . . . . ?
C10 C11 C18 C17 178.8(19) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C7 C3 C9 10(4) . . . . ?
C11 C18 C17 C9 -25(4) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C15 C16 C11 C10 171.6(9) . . . . ?
C15 C16 C11 C12 0.0 . . . . ?
C7 C11 C18 C17 14(3) . . . . ?
C7 C3 C9 C17 -21(4) . . . . ?
C18 C11 C7 C3 -7(3) . . . . ?
C18 C17 C9 C3 29(5) . . . . ?

_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
;
####################################################################### 
# 
# 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_HgBCP
_database_code_depnum_ccdc_archive 'CCDC 2344348'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Cl8 Hg3 N8'
_chemical_formula_sum            'C24 H18 Cl8 Hg3 N8'
_chemical_formula_weight         1303.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Hg'
_chemical_oxdiff_usercomment     'colourless white block'
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'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6958(4)
_cell_length_b                   8.2297(2)
_cell_length_c                   13.5675(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.382(3)
_cell_angle_gamma                90
_cell_volume                     1608.61(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8459
_cell_measurement_temperature    294.97(10)
_cell_measurement_theta_max      79.3690
_cell_measurement_theta_min      6.1120
_shelx_estimated_absorpt_T_max   0.049
_shelx_estimated_absorpt_T_min   0.035
_exptl_absorpt_coefficient_mu    31.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13220
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.604
_diffrn_reflns_theta_min         6.144
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9789
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00   8.00   0.50    1.00    --  -38.50 108.00  62.00  174
  2  ω     14.00  91.00   0.50    1.00    --   49.56-108.00 -34.00  154
  3  ω    104.00 178.00   0.50    2.00    --  111.00 108.00  62.00  148
  4  ω     43.00 108.00   0.50    2.00    --  111.00-108.00 -34.00  130
  5  ω   -105.00 -35.00   0.50    1.00    --  -38.50 -37.00 -90.00  140
  6  ω   -105.00 -35.00   0.50    1.00    --  -38.50 -37.00 -30.00  140
  7  ω    -17.00  53.00   0.50    1.00    --   49.56 -37.00-180.00  140
  8  ω     38.00 113.00   0.50    1.00    --   49.56  57.00 150.00  150
  9  ω    -17.00  53.00   0.50    1.00    --   49.56 -37.00 -30.00  140
 10  ω    108.00 178.00   0.50    2.00    --  111.00  30.00-120.00  140
 11  ω     43.00 114.00   0.50    2.00    --  111.00 -30.00 120.00  142
 12  ω     43.00 114.00   0.50    2.00    --  111.00 -30.00  60.00  142
 13  ω    103.00 178.00   0.50    2.00    --  111.00  15.00 120.00  150
 14  ω     48.00 124.00   0.50    2.00    --  111.00 -61.00 -30.00  152
 15  ω     43.00 106.00   0.50    2.00    --  111.00 -94.00   0.00  126
 16  ω     47.00 134.00   0.50    2.00    --  111.00 -77.00 -60.00  174
 17  ω     47.00 116.00   0.50    2.00    --  111.00 -45.00   0.00  138
 18  ω     47.00 116.00   0.50    2.00    --  111.00 -45.00 150.00  138
 19  ω     43.00 103.00   0.50    2.00    --  111.00 -94.00-180.00  120
 20  ω     47.00 112.00   0.50    2.00    --  111.00 -45.00  90.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1001691000
_diffrn_orient_matrix_UB_12      -0.0409737000
_diffrn_orient_matrix_UB_13      0.0095858000
_diffrn_orient_matrix_UB_21      -0.0263576000
_diffrn_orient_matrix_UB_22      -0.0265295000
_diffrn_orient_matrix_UB_23      -0.1144887000
_diffrn_orient_matrix_UB_31      0.0265487000
_diffrn_orient_matrix_UB_32      -0.1807436000
_diffrn_orient_matrix_UB_33      0.0146899000
_diffrn_oxdiff_digest_frames     
;
014c286bca5e9de38ebfe2c3fdf737bbd800029b3f7
;
_diffrn_oxdiff_digest_hkl        
;
0114ac105ceb8d9cf81d6050d4c12bae28e097
;
_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_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2967
_reflns_number_total             3415
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.532
_refine_diff_density_min         -2.145
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.077
_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)+(0.0726P)²+9.5119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.37557(3) 0.27067(6) 0.66349(3) 0.05420(17) Uani 1 1 d . . . . .
Hg2 Hg 0.500000 0.500000 0.500000 0.04808(19) Uani 1 2 d S . P . .
Cl1 Cl 0.01837(14) 0.6054(4) 0.27490(18) 0.0585(6) Uani 1 1 d . . . . .
Cl2 Cl 0.2649(2) 0.2672(3) 0.7628(2) 0.0617(7) Uani 1 1 d . . . . .
Cl3 Cl 0.45927(13) 0.1788(3) 0.54338(15) 0.0417(4) Uani 1 1 d . . . . .
Cl4 Cl 0.46493(15) 0.5640(3) 0.69015(15) 0.0463(5) Uani 1 1 d . . . . .
N1 N 0.0939(5) 0.4345(10) 0.4316(6) 0.0435(16) Uani 1 1 d . . . . .
N3 N 0.2538(4) 0.4178(8) 0.5095(5) 0.0346(13) Uani 1 1 d . . . . .
N7 N 0.2487(4) 0.6777(8) 0.3027(4) 0.0326(13) Uani 1 1 d . . . . .
N9 N 0.3568(4) 0.5686(9) 0.4238(4) 0.0331(13) Uani 1 1 d . . . . .
C2 C 0.1647(6) 0.3824(11) 0.5014(7) 0.0446(19) Uani 1 1 d . . . . .
H2 H 0.149898 0.313131 0.550064 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2713(5) 0.5139(8) 0.4373(5) 0.0278(14) Uani 1 1 d . . . . .
C5 C 0.2025(5) 0.5809(9) 0.3610(5) 0.0308(15) Uani 1 1 d . . . . .
C6 C 0.1121(5) 0.5333(11) 0.3630(6) 0.0374(17) Uani 1 1 d . . . . .
C8 C 0.3392(5) 0.6629(10) 0.3431(5) 0.0328(15) Uani 1 1 d . . . . .
H8 H 0.385528 0.714318 0.316888 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2116(6) 0.7810(10) 0.2147(6) 0.0366(16) Uani 1 1 d . . . . .
H10A H 0.254782 0.869175 0.211665 0.044 Uiso 1 1 calc R U . . .
H10B H 0.153368 0.828547 0.223642 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1956(5) 0.6900(9) 0.1165(5) 0.0300(14) Uani 1 1 d . . . . .
C12 C 0.1061(5) 0.6818(12) 0.0575(6) 0.0406(18) Uani 1 1 d . . . . .
H12 H 0.056965 0.731867 0.079397 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0904(6) 0.5991(12) -0.0338(6) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.030780 0.592792 -0.072529 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1637(7) 0.5265(11) -0.0665(6) 0.0429(19) Uani 1 1 d . . . . .
H14 H 0.153214 0.468329 -0.126444 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2521(7) 0.5401(12) -0.0108(6) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.301590 0.494811 -0.034559 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2680(6) 0.6203(11) 0.0801(6) 0.0410(18) Uani 1 1 d . . . . .
H16 H 0.328206 0.627670 0.117388 0.049 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
Hg1 Cl2 2.308(2) . ?
Hg1 Cl3 2.352(2) . ?
Hg1 Cl4 2.738(2) . ?
Hg2 Cl3 2.799(2) 3_666 ?
Hg2 Cl3 2.799(2) . ?
Hg2 Cl4 2.779(2) 3_666 ?
Hg2 Cl4 2.779(2) . ?
Hg2 N9 2.226(6) 3_666 ?
Hg2 N9 2.226(6) . ?
Cl1 C6 1.740(8) . ?
N1 C2 1.333(12) . ?
N1 C6 1.304(12) . ?
N3 C2 1.324(11) . ?
N3 C4 1.324(10) . ?
N7 C5 1.391(10) . ?
N7 C8 1.341(9) . ?
N7 C10 1.479(10) . ?
N9 C4 1.381(10) . ?
N9 C8 1.325(10) . ?
C2 H2 0.9300 . ?
C4 C5 1.409(10) . ?
C5 C6 1.390(11) . ?
C8 H8 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.505(10) . ?
C11 C12 1.400(10) . ?
C11 C16 1.384(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(12) . ?
C16 H16 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
Cl2 Hg1 Cl3 157.79(9) . . ?
Cl2 Hg1 Cl4 107.96(9) . . ?
Cl3 Hg1 Cl4 94.15(7) . . ?
Cl3 Hg2 Cl3 180.0 3_666 . ?
Cl4 Hg2 Cl3 95.89(6) 3_666 . ?
Cl4 Hg2 Cl3 95.89(6) . 3_666 ?
Cl4 Hg2 Cl3 84.11(6) 3_666 3_666 ?
Cl4 Hg2 Cl3 84.11(6) . . ?
Cl4 Hg2 Cl4 180.0 3_666 . ?
N9 Hg2 Cl3 96.62(19) 3_666 3_666 ?
N9 Hg2 Cl3 83.38(19) 3_666 . ?
N9 Hg2 Cl3 83.38(19) . 3_666 ?
N9 Hg2 Cl3 96.62(19) . . ?
N9 Hg2 Cl4 87.03(17) 3_666 . ?
N9 Hg2 Cl4 87.03(17) . 3_666 ?
N9 Hg2 Cl4 92.97(17) 3_666 3_666 ?
N9 Hg2 Cl4 92.97(17) . . ?
N9 Hg2 N9 180.0 . 3_666 ?
Hg1 Cl3 Hg2 90.28(7) . . ?
Hg1 Cl4 Hg2 83.23(6) . . ?
C6 N1 C2 117.8(7) . . ?
C4 N3 C2 113.8(7) . . ?
C5 N7 C10 130.2(6) . . ?
C8 N7 C5 105.7(6) . . ?
C8 N7 C10 124.1(7) . . ?
C4 N9 Hg2 131.1(5) . . ?
C8 N9 Hg2 123.0(5) . . ?
C8 N9 C4 105.4(6) . . ?
N1 C2 H2 116.2 . . ?
N3 C2 N1 127.5(8) . . ?
N3 C2 H2 116.2 . . ?
N3 C4 N9 127.5(7) . . ?
N3 C4 C5 124.1(7) . . ?
N9 C4 C5 108.4(6) . . ?
N7 C5 C4 106.4(6) . . ?
C6 C5 N7 138.4(7) . . ?
C6 C5 C4 115.2(7) . . ?
N1 C6 Cl1 117.1(6) . . ?
N1 C6 C5 121.4(8) . . ?
C5 C6 Cl1 121.4(7) . . ?
N7 C8 H8 123.0 . . ?
N9 C8 N7 114.1(7) . . ?
N9 C8 H8 123.0 . . ?
N7 C10 H10A 108.9 . . ?
N7 C10 H10B 108.9 . . ?
N7 C10 C11 113.3(7) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C12 C11 C10 119.7(7) . . ?
C16 C11 C10 121.7(7) . . ?
C16 C11 C12 118.5(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(8) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(8) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(8) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(8) . . ?
C15 C16 H16 119.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 Cl3 0.93 2.80 3.323(7) 116.3 3_666 yes
C8 H8 Cl4 0.93 2.90 3.779(8) 157.3 4_575 yes
C10 H10B Cl1 0.97 2.89 3.426(9) 116.0 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg2 N9 C4 N3 8.8(11) . . . . ?
Hg2 N9 C4 C5 -172.4(5) . . . . ?
Hg2 N9 C8 N7 174.0(5) . . . . ?
N3 C4 C5 N7 178.2(7) . . . . ?
N3 C4 C5 C6 -2.8(11) . . . . ?
N7 C5 C6 Cl1 -1.9(14) . . . . ?
N7 C5 C6 N1 179.0(9) . . . . ?
N7 C10 C11 C12 119.5(8) . . . . ?
N7 C10 C11 C16 -63.8(10) . . . . ?
N9 C4 C5 N7 -0.7(8) . . . . ?
N9 C4 C5 C6 178.3(7) . . . . ?
C2 N1 C6 Cl1 -177.9(7) . . . . ?
C2 N1 C6 C5 1.2(13) . . . . ?
C2 N3 C4 N9 -178.2(8) . . . . ?
C2 N3 C4 C5 3.2(11) . . . . ?
C4 N3 C2 N1 -1.3(14) . . . . ?
C4 N9 C8 N7 1.0(9) . . . . ?
C4 C5 C6 Cl1 179.5(6) . . . . ?
C4 C5 C6 N1 0.5(12) . . . . ?
C5 N7 C8 N9 -1.4(9) . . . . ?
C5 N7 C10 C11 -86.3(10) . . . . ?
C6 N1 C2 N3 -0.8(15) . . . . ?
C8 N7 C5 C4 1.2(8) . . . . ?
C8 N7 C5 C6 -177.4(9) . . . . ?
C8 N7 C10 C11 94.8(9) . . . . ?
C8 N9 C4 N3 -178.9(8) . . . . ?
C8 N9 C4 C5 -0.2(8) . . . . ?
C10 N7 C5 C4 -177.9(7) . . . . ?
C10 N7 C5 C6 3.5(15) . . . . ?
C10 N7 C8 N9 177.7(7) . . . . ?
C10 C11 C12 C13 179.5(8) . . . . ?
C10 C11 C16 C15 -178.8(8) . . . . ?
C11 C12 C13 C14 -0.7(14) . . . . ?
C12 C11 C16 C15 -2.0(13) . . . . ?
C12 C13 C14 C15 -2.0(14) . . . . ?
C13 C14 C15 C16 2.7(14) . . . . ?
C14 C15 C16 C11 -0.6(14) . . . . ?
C16 C11 C12 C13 2.7(13) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.268
_oxdiff_exptl_absorpt_empirical_full_min 0.376

# start Validation Reply Form
_vrf_PLAT971_HgBCP               
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Hg1             2.87 eA-3  
RESPONSE: The crystal has a high absorbance coefficient. The residual electron 
density located near the Heavy element (0.83 Ang from Hg). This is probably 
due to artifacts resulting from absorption correction.
;
# 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_CdMCP
_database_code_depnum_ccdc_archive 'CCDC 2344350'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H5 Cd Cl3 N4'
_chemical_formula_sum            'C6 H5 Cd Cl3 N4'
_chemical_formula_weight         351.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cd Cl'
_chemical_oxdiff_usercomment     'COLOURLESS BLOCK'
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'
Cd Cd 0.1185 4.6533 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.6036(6)
_cell_length_b                   10.4826(3)
_cell_length_c                   14.0963(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.117(5)
_cell_angle_gamma                90
_cell_volume                     1969.56(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7712
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6060
_cell_measurement_theta_min      5.3090
_shelx_estimated_absorpt_T_max   0.109
_shelx_estimated_absorpt_T_min   0.077
_exptl_absorpt_coefficient_mu    24.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10090
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.693
_diffrn_reflns_theta_min         5.369
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9570
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  -4.00   0.50    0.40    --  -38.50 123.00-100.00  162
  2  ω   -103.00 -17.00   0.50    0.40    --  -38.50 149.00  62.00  172
  3  ω     39.00 117.00   0.50    0.40    --   49.31-149.00  15.00  156
  4  ω     26.00  97.00   0.50    0.40    --   49.31-123.00 178.00  142
  5  ω     45.00 130.00   0.50    0.60    --  107.46-149.00  15.00  170
  6  ω     83.00 166.00   0.50    0.60    --  107.46 149.00  62.00  166
  7  ω     44.00 110.00   0.50    0.60    --  107.46-123.00 178.00  132
  8  ω     98.00 171.00   0.50    0.60    --  107.46 123.00-100.00  146
  9  ω   -101.00 -27.00   0.50    0.40    --  -38.50 -57.00 -90.00  148
 10  ω   -101.00 -27.00   0.50    0.40    --  -38.50 -57.00-180.00  148
 11  ω     46.00 116.00   0.50    0.40    --   49.31  37.00  60.00  140
 12  ω     38.00 112.00   0.50    0.40    --   49.31  57.00  60.00  148
 13  ω    -17.00  53.00   0.50    0.40    --   49.31 -37.00 120.00  140
 14  ω     43.00 131.00   0.50    0.60    --  107.46 -77.00-120.00  176
 15  ω     39.00 111.00   0.50    0.60    --  107.46 -30.00   0.00  144
 16  ω     95.00 170.00   0.50    0.60    --  107.46  61.00 -30.00  150
 17  ω     39.00 107.00   0.50    0.60    --  107.46 -94.00   0.00  136
 18  ω     39.00 116.00   0.50    0.60    --  107.46 -15.00-120.00  154
 19  ω    103.00 172.00   0.50    0.60    --  107.46  45.00-180.00  138
 20  ω     97.00 170.00   0.50    0.60    --  107.46 125.00-120.00  146
 21  ω     43.00 112.00   0.50    0.60    --  107.46 -45.00 150.00  138
 22  ω     51.00  78.00   0.50    0.60    --  107.46 -94.00-180.00   54
 23  ω     44.00 107.00   0.50    0.60    --  107.46 -45.00   0.00  126
 24  ω     53.00  94.00   0.50    0.60    --  107.46 -30.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0895757000
_diffrn_orient_matrix_UB_12      0.0027459000
_diffrn_orient_matrix_UB_13      -0.1069890000
_diffrn_orient_matrix_UB_21      -0.0722901000
_diffrn_orient_matrix_UB_22      -0.0236669000
_diffrn_orient_matrix_UB_23      0.0527761000
_diffrn_orient_matrix_UB_31      -0.0100058000
_diffrn_orient_matrix_UB_32      0.1450528000
_diffrn_orient_matrix_UB_33      0.0107376000
_diffrn_oxdiff_digest_frames     
;
0143d841afc7e346f702815b7bff0633e600030545e
;
_diffrn_oxdiff_digest_hkl        
;
01e1549f6c6de3a224923c3374a1cd44c7b75c
;
_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_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1962
_reflns_number_total             2065
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.654
_refine_diff_density_min         -2.625
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.043
_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)+(0.1011P)²+15.8542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1398
_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:
 C2(H2), C8(H8)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_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
Cd1 Cd 0.500000 1.000000 0.500000 0.0143(2) Uani 1 2 d S . P . .
Cd2 Cd 0.750000 0.92644(5) 0.500000 0.0140(2) Uani 1 2 d S T P . .
Cl1 Cl 0.41103(9) 0.37113(12) 0.34526(9) 0.0142(3) Uani 1 1 d . . . . .
Cl2 Cl 0.32894(9) 1.07917(12) 0.36413(9) 0.0166(3) Uani 1 1 d . . . . .
Cl3 Cl 0.89782(10) 1.07781(12) 0.60720(10) 0.0171(3) Uani 1 1 d . . . . .
N1 N 0.3714(4) 0.6072(5) 0.3869(4) 0.0189(10) Uani 1 1 d . . . . .
N3 N 0.4782(3) 0.7936(5) 0.4236(3) 0.0164(9) Uani 1 1 d . . . . .
N7 N 0.6094(4) 0.5480(5) 0.3629(4) 0.0166(9) Uani 1 1 d . . . . .
N9 N 0.6381(3) 0.7539(5) 0.4111(4) 0.0166(9) Uani 1 1 d . . . . .
C2 C 0.3933(4) 0.7321(6) 0.4101(4) 0.0203(12) Uani 1 1 d . . . . .
H2 H 0.342410 0.781935 0.417790 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5453(4) 0.7194(5) 0.4057(4) 0.0161(10) Uani 1 1 d . . . . .
C5 C 0.5266(4) 0.5905(5) 0.3758(4) 0.0146(10) Uani 1 1 d . . . . .
C6 C 0.4380(4) 0.5372(6) 0.3704(4) 0.0147(10) Uani 1 1 d . . . . .
C8 C 0.6725(4) 0.6486(6) 0.3832(4) 0.0185(11) Uani 1 1 d . . . . .
H8 H 0.735312 0.644837 0.378176 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6262(5) 0.4193(5) 0.3300(5) 0.0218(12) Uani 1 1 d . . . . .
H10A H 0.625740 0.356245 0.381201 0.033 Uiso 1 1 calc R U . . .
H10B H 0.691149 0.417020 0.325098 0.033 Uiso 1 1 calc R U . . .
H10C H 0.572677 0.399307 0.262066 0.033 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
Cd1 Cl2 2.5861(12) 5_676 ?
Cd1 Cl2 2.5861(12) . ?
Cd1 Cl3 2.6492(13) 2_656 ?
Cd1 Cl3 2.6492(13) 6_575 ?
Cd1 N3 2.380(5) . ?
Cd1 N3 2.380(5) 5_676 ?
Cd2 Cl2 2.6087(12) 5_676 ?
Cd2 Cl2 2.6087(12) 6_675 ?
Cd2 Cl3 2.6068(13) 2_656 ?
Cd2 Cl3 2.6068(13) . ?
Cd2 N9 2.416(5) . ?
Cd2 N9 2.416(5) 2_656 ?
Cl1 C6 1.788(6) . ?
N1 C2 1.355(8) . ?
N1 C6 1.313(8) . ?
N3 C2 1.341(8) . ?
N3 C4 1.352(7) . ?
N7 C5 1.369(7) . ?
N7 C8 1.352(8) . ?
N7 C10 1.479(7) . ?
N9 C4 1.375(7) . ?
N9 C8 1.336(8) . ?
C2 H2 0.9500 . ?
C4 C5 1.408(8) . ?
C5 C6 1.382(8) . ?
C8 H8 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
Cl2 Cd1 Cl2 180.0 5_676 . ?
Cl2 Cd1 Cl3 85.55(4) . 6_575 ?
Cl2 Cd1 Cl3 94.45(4) 5_676 6_575 ?
Cl2 Cd1 Cl3 85.55(4) 5_676 2_656 ?
Cl2 Cd1 Cl3 94.45(4) . 2_656 ?
Cl3 Cd1 Cl3 180.0 2_656 6_575 ?
N3 Cd1 Cl2 87.33(11) . 5_676 ?
N3 Cd1 Cl2 92.67(11) . . ?
N3 Cd1 Cl2 87.33(11) 5_676 . ?
N3 Cd1 Cl2 92.67(11) 5_676 5_676 ?
N3 Cd1 Cl3 88.62(12) . 6_575 ?
N3 Cd1 Cl3 88.62(12) 5_676 2_656 ?
N3 Cd1 Cl3 91.38(12) . 2_656 ?
N3 Cd1 Cl3 91.38(12) 5_676 6_575 ?
N3 Cd1 N3 180.0 . 5_676 ?
Cl2 Cd2 Cl2 177.42(6) 5_676 6_675 ?
Cl3 Cd2 Cl2 95.61(4) . 5_676 ?
Cl3 Cd2 Cl2 85.97(4) 2_656 5_676 ?
Cl3 Cd2 Cl2 95.61(4) 2_656 6_675 ?
Cl3 Cd2 Cl2 85.97(4) . 6_675 ?
Cl3 Cd2 Cl3 105.01(6) . 2_656 ?
N9 Cd2 Cl2 90.61(11) . 6_675 ?
N9 Cd2 Cl2 87.46(11) 2_656 6_675 ?
N9 Cd2 Cl2 87.46(11) . 5_676 ?
N9 Cd2 Cl2 90.61(11) 2_656 5_676 ?
N9 Cd2 Cl3 168.70(12) . . ?
N9 Cd2 Cl3 86.03(11) . 2_656 ?
N9 Cd2 Cl3 86.03(11) 2_656 . ?
N9 Cd2 Cl3 168.70(12) 2_656 2_656 ?
N9 Cd2 N9 83.1(2) 2_656 . ?
Cd1 Cl2 Cd2 91.83(4) . 5_676 ?
Cd2 Cl3 Cd1 90.46(4) . 2_656 ?
C6 N1 C2 117.6(5) . . ?
C2 N3 Cd1 116.5(4) . . ?
C2 N3 C4 113.3(5) . . ?
C4 N3 Cd1 129.4(4) . . ?
C5 N7 C10 127.4(5) . . ?
C8 N7 C5 106.3(5) . . ?
C8 N7 C10 126.4(5) . . ?
C4 N9 Cd2 131.9(4) . . ?
C8 N9 Cd2 121.0(4) . . ?
C8 N9 C4 104.3(5) . . ?
N1 C2 H2 116.1 . . ?
N3 C2 N1 127.7(5) . . ?
N3 C2 H2 116.1 . . ?
N3 C4 N9 127.7(5) . . ?
N3 C4 C5 122.7(5) . . ?
N9 C4 C5 109.6(5) . . ?
N7 C5 C4 106.2(5) . . ?
N7 C5 C6 135.9(5) . . ?
C6 C5 C4 117.8(5) . . ?
N1 C6 Cl1 117.4(4) . . ?
N1 C6 C5 120.6(5) . . ?
C5 C6 Cl1 122.0(4) . . ?
N7 C8 H8 123.2 . . ?
N9 C8 N7 113.7(5) . . ?
N9 C8 H8 123.2 . . ?
N7 C10 H10A 109.5 . . ?
N7 C10 H10B 109.5 . . ?
N7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
Cd1 N3 C2 N1 -166.8(5) . . . . ?
Cd1 N3 C4 N9 -12.2(8) . . . . ?
Cd1 N3 C4 C5 169.0(4) . . . . ?
Cd2 N9 C4 N3 21.5(8) . . . . ?
Cd2 N9 C4 C5 -159.6(4) . . . . ?
Cd2 N9 C8 N7 161.7(4) . . . . ?
N3 C4 C5 N7 178.8(5) . . . . ?
N3 C4 C5 C6 -3.6(7) . . . . ?
N7 C5 C6 Cl1 2.6(9) . . . . ?
N7 C5 C6 N1 -179.5(6) . . . . ?
N9 C4 C5 N7 -0.2(6) . . . . ?
N9 C4 C5 C6 177.4(5) . . . . ?
C2 N1 C6 Cl1 177.4(4) . . . . ?
C2 N1 C6 C5 -0.6(8) . . . . ?
C2 N3 C4 N9 178.9(5) . . . . ?
C2 N3 C4 C5 0.1(7) . . . . ?
C4 N3 C2 N1 3.7(8) . . . . ?
C4 N9 C8 N7 -1.6(6) . . . . ?
C4 C5 C6 Cl1 -174.0(4) . . . . ?
C4 C5 C6 N1 3.8(8) . . . . ?
C5 N7 C8 N9 1.5(6) . . . . ?
C6 N1 C2 N3 -3.5(9) . . . . ?
C8 N7 C5 C4 -0.7(6) . . . . ?
C8 N7 C5 C6 -177.7(6) . . . . ?
C8 N9 C4 N3 -177.9(5) . . . . ?
C8 N9 C4 C5 1.1(6) . . . . ?
C10 N7 C5 C4 -179.0(5) . . . . ?
C10 N7 C5 C6 4.1(10) . . . . ?
C10 N7 C8 N9 179.8(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.955
_oxdiff_exptl_absorpt_empirical_full_min 0.461
####################################################################### 
# 
# 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_ZnACP
_database_code_depnum_ccdc_archive 'CCDC 2344352'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 Cl4 N8 Zn'
_chemical_formula_sum            'C16 H14 Cl4 N8 Zn'
_chemical_formula_weight         525.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H28 Cl8 N16 Zn2 '
_chemical_oxdiff_usercomment     'COLOURLESS BLOCKS'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8207(2)
_cell_length_b                   11.4820(2)
_cell_length_c                   12.1835(3)
_cell_angle_alpha                107.838(2)
_cell_angle_beta                 95.257(2)
_cell_angle_gamma                94.091(2)
_cell_volume                     1031.35(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14686
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5230
_cell_measurement_theta_min      3.4350
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18484
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.322
_diffrn_reflns_theta_min         3.341
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8117
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  48.00   0.50    2.00    --    3.51-115.00 131.00  100
  2  ω     -8.00  66.00   0.50    2.00    --    3.51  57.00  90.00  148
  3  ω     -8.00  66.00   0.50    2.00    --    3.51  57.00 -30.00  148
  4  ω      0.00  70.00   0.50    2.00    --    3.51  37.00-120.00  140
  5  ω     -8.00  66.00   0.50    2.00    --    3.51  57.00-150.00  148
  6  ω    -27.00  21.00   0.50    2.00    --   -4.14  77.00-150.00   96
  7  ω    -27.00  21.00   0.50    2.00    --   -4.14  77.00-120.00   96
  8  ω    -15.00  32.00   0.50    2.00    --   -4.14 -99.00 150.00   94
  9  ω    -27.00  21.00   0.50    2.00    --   -4.14  77.00 -60.00   96
 10  ω    -10.00  25.00   0.50    2.00    --   -4.14  19.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0026582000
_diffrn_orient_matrix_UB_12      0.0291953000
_diffrn_orient_matrix_UB_13      0.0606405000
_diffrn_orient_matrix_UB_21      -0.0909187000
_diffrn_orient_matrix_UB_22      -0.0127366000
_diffrn_orient_matrix_UB_23      -0.0044835000
_diffrn_orient_matrix_UB_31      0.0106918000
_diffrn_orient_matrix_UB_32      -0.0569525000
_diffrn_orient_matrix_UB_33      0.0098567000
_diffrn_oxdiff_digest_frames     
;
01679abb1f5c6134b664c7463849077e76000268e8b
;
_diffrn_oxdiff_digest_hkl        
;
0114970d96d5535d5ec3ff9d231c6e16866595
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4655
_reflns_number_total             5027
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.039
_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)+(0.0266P)²+0.5338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0624
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10'(H10C,H10D)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2'(H2'), C8(H8), C8'(H8'), C11(H11), C11'(H11')
2.c X=CH2 refined with riding coordinates:
 C12(H12A,H12B), C12'(H12C,H12D)
;
_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
Zn1 Zn 0.45424(2) 0.79381(2) 0.35040(2) 0.01194(6) Uani 1 1 d . . . . .
Cl1 Cl 0.66826(6) 0.24450(4) -0.01928(3) 0.02588(10) Uani 1 1 d . . . . .
Cl1' Cl 1.11712(6) 0.73714(4) 0.74845(4) 0.02646(10) Uani 1 1 d . . . . .
Cl2 Cl 0.50105(5) 0.95794(3) 0.29193(3) 0.01672(8) Uani 1 1 d . . . . .
Cl3 Cl 0.20294(5) 0.77147(3) 0.42060(4) 0.01977(9) Uani 1 1 d . . . . .
N1 N 0.8458(2) 0.46039(13) 0.06678(13) 0.0228(3) Uani 1 1 d . . . . .
N1' N 0.88687(18) 0.56784(13) 0.60914(12) 0.0194(3) Uani 1 1 d . . . . .
N3 N 0.75121(18) 0.64899(12) 0.18408(12) 0.0180(3) Uani 1 1 d . . . . .
N3' N 0.66828(18) 0.59129(12) 0.46676(12) 0.0166(3) Uani 1 1 d . . . . .
N7 N 0.39607(17) 0.42598(12) 0.13579(11) 0.0153(3) Uani 1 1 d . . . . .
N7' N 0.89100(16) 0.88691(12) 0.59642(11) 0.0134(2) Uani 1 1 d . . . . .
N9 N 0.45894(17) 0.62644(11) 0.23086(11) 0.0132(2) Uani 1 1 d . . . . .
N9' N 0.66538(17) 0.80086(11) 0.46210(11) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.8660(2) 0.58204(16) 0.12707(15) 0.0225(3) Uani 1 1 d . . . . .
H2 H 0.973087 0.623732 0.128755 0.027 Uiso 1 1 calc R U . . .
C2' C 0.7523(2) 0.52673(15) 0.52422(14) 0.0191(3) Uani 1 1 d . . . . .
H2' H 0.713935 0.443477 0.503491 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6015(2) 0.58296(14) 0.17916(13) 0.0135(3) Uani 1 1 d . . . . .
C4' C 0.73047(19) 0.71028(14) 0.50122(13) 0.0132(3) Uani 1 1 d . . . . .
C5 C 0.5640(2) 0.45698(14) 0.11963(13) 0.0146(3) Uani 1 1 d . . . . .
C5' C 0.87123(19) 0.76290(14) 0.58617(13) 0.0137(3) Uani 1 1 d . . . . .
C6 C 0.6958(2) 0.39847(14) 0.06248(13) 0.0182(3) Uani 1 1 d . . . . .
C6' C 0.9462(2) 0.68513(15) 0.63886(14) 0.0172(3) Uani 1 1 d . . . . .
C8 C 0.3425(2) 0.53029(14) 0.20447(13) 0.0151(3) Uani 1 1 d . . . . .
H8 H 0.234209 0.533776 0.230462 0.018 Uiso 1 1 calc R U . . .
C8' C 0.7656(2) 0.90343(14) 0.52141(13) 0.0136(3) Uani 1 1 d . . . . .
H8' H 0.750302 0.979461 0.511832 0.016 Uiso 1 1 calc R U . . .
C10 C 0.2984(2) 0.30368(14) 0.09899(15) 0.0215(3) Uani 1 1 d . . . . .
H10A H 0.309829 0.262346 0.018065 0.026 Uiso 1 1 calc R U . . .
H10B H 0.177062 0.312741 0.105585 0.026 Uiso 1 1 calc R U . . .
C10' C 1.0174(2) 0.98676(14) 0.67368(14) 0.0168(3) Uani 1 1 d . . . . .
H10C H 1.026786 1.053982 0.641275 0.020 Uiso 1 1 calc R U . . .
H10D H 1.129803 0.956558 0.677416 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3603(2) 0.22612(15) 0.17075(16) 0.0219(3) Uani 1 1 d . . . . .
H11 H 0.319951 0.142969 0.144415 0.026 Uiso 1 1 calc R U . . .
C11' C 0.9672(2) 1.03386(15) 0.79416(14) 0.0221(3) Uani 1 1 d . . . . .
H11' H 0.852965 1.048551 0.802709 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4668(2) 0.26561(16) 0.26774(15) 0.0221(3) Uani 1 1 d . . . . .
H12A H 0.510289 0.348099 0.297166 0.026 Uiso 1 1 calc R U . . .
H12B H 0.498592 0.211012 0.306823 0.026 Uiso 1 1 calc R U . . .
C12' C 1.0774(3) 1.05542(18) 0.88856(16) 0.0316(4) Uani 1 1 d . . . . .
H12C H 1.192315 1.041421 0.882179 0.038 Uiso 1 1 calc R U . . .
H12D H 1.040260 1.084624 0.961478 0.038 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
Zn1 Cl2 2.2282(4) . ?
Zn1 Cl3 2.2428(4) . ?
Zn1 N9 2.0300(12) . ?
Zn1 N9' 2.0216(13) . ?
Cl1 C6 1.7297(16) . ?
Cl1' C6' 1.7308(17) . ?
N1 C2 1.354(2) . ?
N1 C6 1.316(2) . ?
N1' C2' 1.353(2) . ?
N1' C6' 1.320(2) . ?
N3 C2 1.328(2) . ?
N3 C4 1.335(2) . ?
N3' C2' 1.332(2) . ?
N3' C4' 1.340(2) . ?
N7 C5 1.384(2) . ?
N7 C8 1.3537(19) . ?
N7 C10 1.468(2) . ?
N7' C5' 1.387(2) . ?
N7' C8' 1.342(2) . ?
N7' C10' 1.478(2) . ?
N9 C4 1.3802(19) . ?
N9 C8 1.318(2) . ?
N9' C4' 1.3793(19) . ?
N9' C8' 1.329(2) . ?
C2 H2 0.9300 . ?
C2' H2' 0.9300 . ?
C4 C5 1.401(2) . ?
C4' C5' 1.400(2) . ?
C5 C6 1.393(2) . ?
C5' C6' 1.382(2) . ?
C8 H8 0.9300 . ?
C8' H8' 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.501(2) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C10' C11' 1.500(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.317(3) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.319(3) . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
C12' H12C 0.9300 . ?
C12' H12D 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
Cl2 Zn1 Cl3 116.732(15) . . ?
N9 Zn1 Cl2 116.99(4) . . ?
N9 Zn1 Cl3 102.30(4) . . ?
N9' Zn1 Cl2 104.69(4) . . ?
N9' Zn1 Cl3 114.21(4) . . ?
N9' Zn1 N9 101.21(5) . . ?
C6 N1 C2 117.72(14) . . ?
C6' N1' C2' 117.48(14) . . ?
C2 N3 C4 112.80(14) . . ?
C2' N3' C4' 112.80(14) . . ?
C5 N7 C10 128.32(13) . . ?
C8 N7 C5 106.05(13) . . ?
C8 N7 C10 125.29(14) . . ?
C5' N7' C10' 129.76(13) . . ?
C8' N7' C5' 106.13(13) . . ?
C8' N7' C10' 124.09(13) . . ?
C4 N9 Zn1 125.56(10) . . ?
C8 N9 Zn1 127.59(11) . . ?
C8 N9 C4 105.58(12) . . ?
C4' N9' Zn1 130.49(11) . . ?
C8' N9' Zn1 124.29(10) . . ?
C8' N9' C4' 105.04(13) . . ?
N1 C2 H2 116.1 . . ?
N3 C2 N1 127.84(16) . . ?
N3 C2 H2 116.1 . . ?
N1' C2' H2' 116.1 . . ?
N3' C2' N1' 127.74(15) . . ?
N3' C2' H2' 116.1 . . ?
N3 C4 N9 126.18(14) . . ?
N3 C4 C5 125.00(14) . . ?
N9 C4 C5 108.81(14) . . ?
N3' C4' N9' 126.26(14) . . ?
N3' C4' C5' 124.68(14) . . ?
N9' C4' C5' 109.04(13) . . ?
N7 C5 C4 106.20(13) . . ?
N7 C5 C6 137.70(15) . . ?
C6 C5 C4 116.10(15) . . ?
N7' C5' C4' 106.13(13) . . ?
C6' C5' N7' 137.44(15) . . ?
C6' C5' C4' 116.36(14) . . ?
N1 C6 Cl1 117.44(12) . . ?
N1 C6 C5 120.53(14) . . ?
C5 C6 Cl1 122.01(13) . . ?
N1' C6' Cl1' 117.14(12) . . ?
N1' C6' C5' 120.91(15) . . ?
C5' C6' Cl1' 121.93(13) . . ?
N7 C8 H8 123.3 . . ?
N9 C8 N7 113.32(14) . . ?
N9 C8 H8 123.3 . . ?
N7' C8' H8' 123.2 . . ?
N9' C8' N7' 113.65(13) . . ?
N9' C8' H8' 123.2 . . ?
N7 C10 H10A 109.2 . . ?
N7 C10 H10B 109.2 . . ?
N7 C10 C11 111.95(14) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
N7' C10' H10C 109.2 . . ?
N7' C10' H10D 109.2 . . ?
N7' C10' C11' 112.17(13) . . ?
H10C C10' H10D 107.9 . . ?
C11' C10' H10C 109.2 . . ?
C11' C10' H10D 109.2 . . ?
C10 C11 H11 117.2 . . ?
C12 C11 C10 125.65(15) . . ?
C12 C11 H11 117.2 . . ?
C10' C11' H11' 118.5 . . ?
C12' C11' C10' 123.08(17) . . ?
C12' C11' H11' 118.5 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C11' C12' H12C 120.0 . . ?
C11' C12' H12D 120.0 . . ?
H12C C12' H12D 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2' H2' Cl3 0.93 2.98 3.7196(16) 137.5 2_666 yes
C8' H8' Cl3 0.93 2.71 3.5659(15) 153.4 2_676 yes
C10 H10A Cl1 0.97 2.89 3.3688(19) 111.3 . yes
C10' H10C Cl3 0.97 3.00 3.7774(17) 138.0 2_676 yes
C10' H10D Cl1' 0.97 2.90 3.3824(17) 111.7 . yes
C10' H10D Cl2 0.97 2.93 3.7374(16) 140.9 2_776 yes
C11' H11' Cl2 0.93 2.89 3.7315(18) 151.7 2_676 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N9 C4 N3 -11.5(2) . . . . ?
Zn1 N9 C4 C5 168.61(10) . . . . ?
Zn1 N9 C8 N7 -169.29(10) . . . . ?
Zn1 N9' C4' N3' 3.8(2) . . . . ?
Zn1 N9' C4' C5' -174.67(10) . . . . ?
Zn1 N9' C8' N7' 175.46(9) . . . . ?
N3 C4 C5 N7 -179.40(14) . . . . ?
N3 C4 C5 C6 0.3(2) . . . . ?
N3' C4' C5' N7' -179.20(14) . . . . ?
N3' C4' C5' C6' -1.7(2) . . . . ?
N7 C5 C6 Cl1 1.9(3) . . . . ?
N7 C5 C6 N1 -179.80(17) . . . . ?
N7 C10 C11 C12 11.3(2) . . . . ?
N7' C5' C6' Cl1' -1.6(3) . . . . ?
N7' C5' C6' N1' 176.73(17) . . . . ?
N7' C10' C11' C12' 135.29(17) . . . . ?
N9 C4 C5 N7 0.47(17) . . . . ?
N9 C4 C5 C6 -179.81(13) . . . . ?
N9' C4' C5' N7' -0.73(16) . . . . ?
N9' C4' C5' C6' 176.80(13) . . . . ?
C2 N1 C6 Cl1 177.58(13) . . . . ?
C2 N1 C6 C5 -0.8(2) . . . . ?
C2 N3 C4 N9 179.20(15) . . . . ?
C2 N3 C4 C5 -1.0(2) . . . . ?
C2' N1' C6' Cl1' 179.44(12) . . . . ?
C2' N1' C6' C5' 1.1(2) . . . . ?
C2' N3' C4' N9' -176.67(14) . . . . ?
C2' N3' C4' C5' 1.5(2) . . . . ?
C4 N3 C2 N1 0.8(3) . . . . ?
C4 N9 C8 N7 -1.73(17) . . . . ?
C4 C5 C6 Cl1 -177.67(12) . . . . ?
C4 C5 C6 N1 0.6(2) . . . . ?
C4' N3' C2' N1' 0.0(2) . . . . ?
C4' N9' C8' N7' -0.11(17) . . . . ?
C4' C5' C6' Cl1' -178.05(11) . . . . ?
C4' C5' C6' N1' 0.2(2) . . . . ?
C5 N7 C8 N9 2.04(18) . . . . ?
C5 N7 C10 C11 72.5(2) . . . . ?
C5' N7' C8' N9' -0.34(17) . . . . ?
C5' N7' C10' C11' -80.17(19) . . . . ?
C6 N1 C2 N3 0.0(3) . . . . ?
C6' N1' C2' N3' -1.3(3) . . . . ?
C8 N7 C5 C4 -1.45(16) . . . . ?
C8 N7 C5 C6 178.93(18) . . . . ?
C8 N7 C10 C11 -99.86(18) . . . . ?
C8 N9 C4 N3 -179.42(15) . . . . ?
C8 N9 C4 C5 0.72(17) . . . . ?
C8' N7' C5' C4' 0.64(16) . . . . ?
C8' N7' C5' C6' -176.09(18) . . . . ?
C8' N7' C10' C11' 98.17(17) . . . . ?
C8' N9' C4' N3' 178.96(15) . . . . ?
C8' N9' C4' C5' 0.52(16) . . . . ?
C10 N7 C5 C4 -174.98(15) . . . . ?
C10 N7 C5 C6 5.4(3) . . . . ?
C10 N7 C8 N9 175.83(14) . . . . ?
C10' N7' C5' C4' 179.21(14) . . . . ?
C10' N7' C5' C6' 2.5(3) . . . . ?
C10' N7' C8' N9' -179.01(13) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.680
####################################################################### 
# 
# 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_CdACP
_database_code_depnum_ccdc_archive 'CCDC 2344351'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 Cd2 Cl6 N8'
_chemical_formula_sum            'C16 H14 Cd2 Cl6 N8'
_chemical_formula_weight         755.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Cd'
_chemical_oxdiff_usercomment     'COLOURLESS NEEDLES'
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'
Cd Cd 0.1185 4.6533 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9194(5)
_cell_length_b                   11.2800(7)
_cell_length_c                   14.7285(5)
_cell_angle_alpha                102.283(4)
_cell_angle_beta                 92.670(4)
_cell_angle_gamma                110.237(6)
_cell_volume                     1195.82(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10651
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      78.1320
_cell_measurement_theta_min      4.6890
_shelx_estimated_absorpt_T_max   0.137
_shelx_estimated_absorpt_T_min   0.093
_exptl_absorpt_coefficient_mu    20.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18182
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.736
_diffrn_reflns_theta_min         4.308
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9638
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  31.00   0.50    0.50    --  -38.50   5.00-112.00  192
  2  ω   -108.00 -12.00   0.50    0.50    --  -38.50  -5.00  71.00  192
  3  ω    -20.00  76.00   0.50    0.50    --   49.56  -5.00  71.00  192
  4  ω     23.00 119.00   0.50    0.50    --   49.56   5.00-112.00  192
  5  ω     38.00 134.00   0.50    1.20    --  107.46  -5.00  71.00  192
  6  ω     81.00 177.00   0.50    1.20    --  107.46   5.00-112.00  192
  7  ω    -86.00  -6.00   0.50    0.50    --  -38.50 125.00 150.00  160
  8  ω   -101.00 -27.00   0.50    0.50    --  -38.50 -57.00  60.00  148
  9  ω    -17.00  53.00   0.50    0.50    --   49.56 -37.00 -60.00  140
 10  ω     28.00  99.00   0.50    0.50    --   49.56-125.00  30.00  142
 11  ω    103.00 172.00   0.50    1.20    --  107.46  77.00  90.00  138
 12  ω     45.00 121.00   0.50    1.20    --  107.46 -61.00 -60.00  152
 13  ω     39.00 107.00   0.50    1.20    --  107.46 -94.00 150.00  136
 14  ω    103.00 172.00   0.50    1.20    --  107.46  45.00 -90.00  138
 15  ω     45.00 121.00   0.50    1.20    --  107.46 -61.00   0.00  152
 16  ω     45.00 113.00   0.50    1.20    --  107.46-125.00 -60.00  136
 17  ω    104.00 176.00   0.50    1.20    --  107.46  30.00 150.00  144
 18  ω    104.00 176.00   0.50    1.20    --  107.46  30.00  30.00  144
 19  ω     45.00 113.00   0.50    1.20    --  107.46-125.00  90.00  136
 20  ω     39.00 111.00   0.50    1.20    --  107.46 -30.00   0.00  144
 21  ω     43.00 112.00   0.50    1.20    --  107.46 -45.00-150.00  138
 22  ω     45.00 113.00   0.50    1.20    --  107.46-125.00-120.00  136
 23  ω     45.00 121.00   0.50    1.20    --  107.46 -61.00  90.00  152
 24  ω     43.00 112.00   0.50    1.20    --  107.46 -45.00 -60.00  138
 25  ω     97.00 170.00   0.50    1.20    --  107.46 125.00  30.00  146
 26  ω     45.00 121.00   0.50    1.20    --  107.46 -61.00  60.00  152
 27  ω     45.00 121.00   0.50    1.20    --  107.46 -61.00-180.00  152
 28  ω     39.00 107.00   0.50    1.20    --  107.46 -94.00 -90.00  136
 29  ω     39.00 107.00   0.50    1.20    --  107.46 -94.00 -60.00  136
 30  ω     39.00 107.00   0.50    1.20    --  107.46 -94.00 120.00  136
 31  ω    103.00 172.00   0.50    1.20    --  107.46  77.00 -90.00  138
 32  ω     39.00 107.00   0.50    1.20    --  107.46 -94.00 -30.00  136
 33  ω   -101.00 -42.00   0.50    0.50    --  -38.50 -68.00-133.11  118
 34  ω   -101.00 -20.00   0.50    0.50    --  -38.50 -69.00 -53.41  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1487861000
_diffrn_orient_matrix_UB_12      0.1339157000
_diffrn_orient_matrix_UB_13      0.0068223000
_diffrn_orient_matrix_UB_21      -0.1461173000
_diffrn_orient_matrix_UB_22      0.0610224000
_diffrn_orient_matrix_UB_23      -0.0026304000
_diffrn_orient_matrix_UB_31      0.0142558000
_diffrn_orient_matrix_UB_32      0.0295653000
_diffrn_orient_matrix_UB_33      0.1077338000
_diffrn_oxdiff_digest_frames     
;
01694699db74250f73b001cbc59e08b88b00029d344
;
_diffrn_oxdiff_digest_hkl        
;
0139b43a66a72b979625b06b0b1b05b5181b67
;
_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_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4052
_reflns_number_total             4909
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.441
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.066
_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)+(0.1100P)²+6.9585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1809
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10C,H10D), C10'(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2'(H2'), C8(H8), C8'(H8'), C11(H11), C11'(H11')
2.c X=CH2 refined with riding coordinates:
 C12(H12A,H12B), C12'(H12C,H12D)
;
_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
Cd1 Cd 0.000000 0.500000 0.500000 0.0203(2) Uani 1 2 d S . P . .
Cd2 Cd 0.09530(7) 0.51210(5) 0.75450(4) 0.01941(18) Uani 1 1 d . . . . .
Cd3 Cd 0.000000 0.500000 1.000000 0.0200(2) Uani 1 2 d S . P . .
Cl1 Cl 0.8740(3) 0.8993(2) 0.55501(14) 0.0279(4) Uani 1 1 d . . . . .
Cl1' Cl 0.3745(4) 0.0328(2) 0.92235(16) 0.0373(5) Uani 1 1 d . . . . .
Cl2 Cl 0.0133(3) 0.66865(18) 0.40337(13) 0.0240(4) Uani 1 1 d . . . . .
Cl3 Cl -0.0280(3) 0.64448(18) 0.66110(13) 0.0238(4) Uani 1 1 d . . . . .
Cl4 Cl -0.1914(2) 0.41154(18) 0.83349(13) 0.0242(4) Uani 1 1 d . . . . .
Cl5 Cl 0.2207(3) 0.67132(18) 0.92141(13) 0.0235(4) Uani 1 1 d . . . . .
N1 N 0.5722(10) 0.7185(7) 0.4663(5) 0.0267(15) Uani 1 1 d . . . . .
N1' N 0.2545(10) 0.2043(8) 1.0171(5) 0.0277(15) Uani 1 1 d . . . . .
N3 N 0.3245(9) 0.5902(7) 0.5337(5) 0.0233(14) Uani 1 1 d . . . . .
N3' N 0.1714(9) 0.3629(7) 0.9611(4) 0.0209(13) Uani 1 1 d . . . . .
N7 N 0.6551(9) 0.7814(6) 0.7248(5) 0.0203(13) Uani 1 1 d . . . . .
N7' N 0.3499(9) 0.2168(7) 0.7746(5) 0.0215(14) Uani 1 1 d . . . . .
N9 N 0.3766(9) 0.6273(7) 0.7046(4) 0.0201(13) Uani 1 1 d . . . . .
N9' N 0.2284(9) 0.3722(7) 0.8005(5) 0.0217(13) Uani 1 1 d . . . . .
C2 C 0.4066(11) 0.6291(9) 0.4640(6) 0.0246(17) Uani 1 1 d . . . . .
H2 H 0.339359 0.588363 0.403392 0.030 Uiso 1 1 calc R U . . .
C2' C 0.1919(12) 0.3006(8) 1.0257(6) 0.0248(17) Uani 1 1 d . . . . .
H2' H 0.157661 0.328541 1.085085 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4239(11) 0.6477(8) 0.6183(5) 0.0220(16) Uani 1 1 d . . . . .
C4' C 0.2325(11) 0.3259(8) 0.8807(5) 0.0210(15) Uani 1 1 d . . . . .
C5 C 0.5980(11) 0.7439(8) 0.6300(6) 0.0238(16) Uani 1 1 d . . . . .
C5' C 0.3059(11) 0.2279(8) 0.8652(5) 0.0216(16) Uani 1 1 d . . . . .
C6 C 0.6676(10) 0.7770(8) 0.5504(6) 0.0233(16) Uani 1 1 d . . . . .
C6' C 0.3110(12) 0.1654(8) 0.9358(6) 0.0262(17) Uani 1 1 d . . . . .
C8 C 0.5212(11) 0.7115(8) 0.7647(5) 0.0209(15) Uani 1 1 d . . . . .
H8 H 0.527574 0.720524 0.830534 0.025 Uiso 1 1 calc R U . . .
C8' C 0.3003(10) 0.3029(8) 0.7421(6) 0.0225(16) Uani 1 1 d . . . . .
H8' H 0.315805 0.313818 0.680482 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8256(11) 0.8841(8) 0.7756(5) 0.0221(16) Uani 1 1 d . . . . .
H10C H 0.927501 0.878250 0.740680 0.026 Uiso 1 1 calc R U . . .
H10D H 0.848400 0.868853 0.837990 0.026 Uiso 1 1 calc R U . . .
C10' C 0.4497(11) 0.1383(8) 0.7266(6) 0.0233(16) Uani 1 1 d . . . . .
H10A H 0.546479 0.139659 0.772274 0.028 Uiso 1 1 calc R U . . .
H10B H 0.508537 0.178348 0.677056 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8211(12) 1.0175(8) 0.7879(6) 0.0269(17) Uani 1 1 d . . . . .
H11 H 0.816381 1.050366 0.733887 0.032 Uiso 1 1 calc R U . . .
C11' C 0.3291(12) -0.0010(9) 0.6831(7) 0.0305(19) Uani 1 1 d . . . . .
H11' H 0.253441 -0.050145 0.720588 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8234(13) 1.0931(9) 0.8717(7) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.828035 1.062156 0.926619 0.043 Uiso 1 1 calc R U . . .
H12B H 0.820276 1.177574 0.876371 0.043 Uiso 1 1 calc R U . . .
C12' C 0.3257(15) -0.0565(10) 0.5947(8) 0.045(3) Uani 1 1 d . . . . .
H12C H 0.400595 -0.008526 0.556342 0.054 Uiso 1 1 calc R U . . .
H12D H 0.248256 -0.144545 0.569066 0.054 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
Cd1 Cl2 2.5852(19) . ?
Cd1 Cl2 2.5852(19) 2_566 ?
Cd1 Cl3 2.6436(19) 2_566 ?
Cd1 Cl3 2.6436(19) . ?
Cd1 N3 2.397(7) 2_566 ?
Cd1 N3 2.397(7) . ?
Cd2 Cl2 2.6242(19) 2_566 ?
Cd2 Cl3 2.6140(19) . ?
Cd2 Cl4 2.612(2) . ?
Cd2 Cl5 2.6298(18) . ?
Cd2 N9 2.398(7) . ?
Cd2 N9' 2.366(7) . ?
Cd3 Cl4 2.6219(18) . ?
Cd3 Cl4 2.6219(18) 2_567 ?
Cd3 Cl5 2.6331(19) 2_567 ?
Cd3 Cl5 2.6331(19) . ?
Cd3 N3' 2.390(7) 2_567 ?
Cd3 N3' 2.390(7) . ?
Cl1 C6 1.724(8) . ?
Cl1' C6' 1.713(9) . ?
N1 C2 1.343(11) . ?
N1 C6 1.327(11) . ?
N1' C2' 1.328(12) . ?
N1' C6' 1.336(12) . ?
N3 C2 1.315(11) . ?
N3 C4 1.342(10) . ?
N3' C2' 1.331(10) . ?
N3' C4' 1.340(11) . ?
N7 C5 1.375(10) . ?
N7 C8 1.331(11) . ?
N7 C10 1.476(10) . ?
N7' C5' 1.385(11) . ?
N7' C8' 1.330(11) . ?
N7' C10' 1.476(10) . ?
N9 C4 1.385(10) . ?
N9 C8 1.339(10) . ?
N9' C4' 1.392(10) . ?
N9' C8' 1.321(11) . ?
C2 H2 0.9500 . ?
C2' H2' 0.9500 . ?
C4 C5 1.404(12) . ?
C4' C5' 1.400(11) . ?
C5 C6 1.386(12) . ?
C5' C6' 1.382(11) . ?
C8 H8 0.9500 . ?
C8' H8' 0.9500 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.491(12) . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C10' C11' 1.506(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.339(13) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.314(15) . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C12' H12C 0.9500 . ?
C12' H12D 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
Cl2 Cd1 Cl2 180.00(9) . 2_566 ?
Cl2 Cd1 Cl3 84.06(6) 2_566 . ?
Cl2 Cd1 Cl3 95.94(6) 2_566 2_566 ?
Cl2 Cd1 Cl3 95.94(6) . . ?
Cl2 Cd1 Cl3 84.06(6) . 2_566 ?
Cl3 Cd1 Cl3 180.0 . 2_566 ?
N3 Cd1 Cl2 89.58(16) . . ?
N3 Cd1 Cl2 90.42(16) . 2_566 ?
N3 Cd1 Cl2 89.58(16) 2_566 2_566 ?
N3 Cd1 Cl2 90.42(16) 2_566 . ?
N3 Cd1 Cl3 89.39(17) . 2_566 ?
N3 Cd1 Cl3 89.38(17) 2_566 . ?
N3 Cd1 Cl3 90.62(17) . . ?
N3 Cd1 Cl3 90.62(17) 2_566 2_566 ?
N3 Cd1 N3 180.0 . 2_566 ?
Cl2 Cd2 Cl5 172.16(6) 2_566 . ?
Cl3 Cd2 Cl2 83.89(6) . 2_566 ?
Cl3 Cd2 Cl5 103.94(6) . . ?
Cl4 Cd2 Cl2 95.31(6) . 2_566 ?
Cl4 Cd2 Cl3 99.11(6) . . ?
Cl4 Cd2 Cl5 83.96(6) . . ?
N9 Cd2 Cl2 93.30(16) . 2_566 ?
N9 Cd2 Cl3 82.78(16) . . ?
N9 Cd2 Cl4 171.34(16) . . ?
N9 Cd2 Cl5 87.38(16) . . ?
N9' Cd2 Cl2 83.87(17) . 2_566 ?
N9' Cd2 Cl3 164.97(17) . . ?
N9' Cd2 Cl4 90.67(17) . . ?
N9' Cd2 Cl5 88.33(17) . . ?
N9' Cd2 N9 89.3(2) . . ?
Cl4 Cd3 Cl4 180.0 . 2_567 ?
Cl4 Cd3 Cl5 83.70(6) 2_567 2_567 ?
Cl4 Cd3 Cl5 96.30(6) 2_567 . ?
Cl4 Cd3 Cl5 83.70(6) . . ?
Cl4 Cd3 Cl5 96.30(6) . 2_567 ?
Cl5 Cd3 Cl5 180.0 2_567 . ?
N3' Cd3 Cl4 87.56(16) 2_567 . ?
N3' Cd3 Cl4 92.44(16) 2_567 2_567 ?
N3' Cd3 Cl4 87.56(16) . 2_567 ?
N3' Cd3 Cl4 92.44(16) . . ?
N3' Cd3 Cl5 89.56(17) . . ?
N3' Cd3 Cl5 89.56(17) 2_567 2_567 ?
N3' Cd3 Cl5 90.44(17) . 2_567 ?
N3' Cd3 Cl5 90.44(17) 2_567 . ?
N3' Cd3 N3' 180.0 2_567 . ?
Cd1 Cl2 Cd2 92.18(6) . 2_566 ?
Cd2 Cl3 Cd1 91.10(6) . . ?
Cd2 Cl4 Cd3 91.50(6) . . ?
Cd2 Cl5 Cd3 90.86(6) . . ?
C6 N1 C2 116.3(7) . . ?
C2' N1' C6' 118.1(7) . . ?
C2 N3 Cd1 113.8(5) . . ?
C2 N3 C4 114.2(7) . . ?
C4 N3 Cd1 127.2(6) . . ?
C2' N3' Cd3 115.1(5) . . ?
C2' N3' C4' 113.8(7) . . ?
C4' N3' Cd3 130.6(5) . . ?
C5 N7 C10 128.1(7) . . ?
C8 N7 C5 106.7(7) . . ?
C8 N7 C10 125.2(7) . . ?
C5' N7' C10' 128.1(7) . . ?
C8' N7' C5' 105.5(7) . . ?
C8' N7' C10' 126.1(7) . . ?
C4 N9 Cd2 132.8(5) . . ?
C8 N9 Cd2 122.8(5) . . ?
C8 N9 C4 103.3(7) . . ?
C4' N9' Cd2 133.8(5) . . ?
C8' N9' Cd2 122.9(5) . . ?
C8' N9' C4' 102.7(7) . . ?
N1 C2 H2 115.5 . . ?
N3 C2 N1 129.1(8) . . ?
N3 C2 H2 115.5 . . ?
N1' C2' N3' 127.9(8) . . ?
N1' C2' H2' 116.1 . . ?
N3' C2' H2' 116.1 . . ?
N3 C4 N9 128.0(7) . . ?
N3 C4 C5 122.1(7) . . ?
N9 C4 C5 109.8(7) . . ?
N3' C4' N9' 127.1(7) . . ?
N3' C4' C5' 122.9(7) . . ?
N9' C4' C5' 109.9(7) . . ?
N7 C5 C4 105.7(7) . . ?
N7 C5 C6 136.6(8) . . ?
C6 C5 C4 117.7(7) . . ?
N7' C5' C4' 105.7(7) . . ?
C6' C5' N7' 136.4(8) . . ?
C6' C5' C4' 117.9(7) . . ?
N1 C6 Cl1 116.7(6) . . ?
N1 C6 C5 120.6(8) . . ?
C5 C6 Cl1 122.6(6) . . ?
N1' C6' Cl1' 117.6(7) . . ?
N1' C6' C5' 119.3(8) . . ?
C5' C6' Cl1' 123.0(7) . . ?
N7 C8 N9 114.5(7) . . ?
N7 C8 H8 122.7 . . ?
N9 C8 H8 122.7 . . ?
N7' C8' H8' 121.9 . . ?
N9' C8' N7' 116.2(7) . . ?
N9' C8' H8' 121.9 . . ?
N7 C10 H10C 109.1 . . ?
N7 C10 H10D 109.1 . . ?
N7 C10 C11 112.6(7) . . ?
H10C C10 H10D 107.8 . . ?
C11 C10 H10C 109.1 . . ?
C11 C10 H10D 109.1 . . ?
N7' C10' H10A 109.0 . . ?
N7' C10' H10B 109.0 . . ?
N7' C10' C11' 112.8(7) . . ?
H10A C10' H10B 107.8 . . ?
C11' C10' H10A 109.0 . . ?
C11' C10' H10B 109.0 . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.8(8) . . ?
C12 C11 H11 118.6 . . ?
C10' C11' H11' 119.1 . . ?
C12' C11' C10' 121.8(10) . . ?
C12' C11' H11' 119.1 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C11' C12' H12C 120.0 . . ?
C11' C12' H12D 120.0 . . ?
H12C C12' H12D 120.0 . . ?

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
Cd1 N3 C2 N1 156.0(8) . . . . ?
Cd1 N3 C4 N9 27.0(12) . . . . ?
Cd1 N3 C4 C5 -151.6(6) . . . . ?
Cd2 N9 C4 N3 -10.7(13) . . . . ?
Cd2 N9 C4 C5 168.0(6) . . . . ?
Cd2 N9 C8 N7 -169.9(5) . . . . ?
Cd2 N9' C4' N3' -7.7(12) . . . . ?
Cd2 N9' C4' C5' 170.2(5) . . . . ?
Cd2 N9' C8' N7' -172.0(5) . . . . ?
Cd3 N3' C2' N1' 168.5(7) . . . . ?
Cd3 N3' C4' N9' 8.3(12) . . . . ?
Cd3 N3' C4' C5' -169.3(6) . . . . ?
N3 C4 C5 N7 178.8(7) . . . . ?
N3 C4 C5 C6 -1.2(12) . . . . ?
N3' C4' C5' N7' 179.0(7) . . . . ?
N3' C4' C5' C6' 1.5(12) . . . . ?
N7 C5 C6 Cl1 -3.6(15) . . . . ?
N7 C5 C6 N1 179.7(9) . . . . ?
N7 C10 C11 C12 113.0(9) . . . . ?
N7' C5' C6' Cl1' -3.6(14) . . . . ?
N7' C5' C6' N1' -179.7(9) . . . . ?
N7' C10' C11' C12' 127.6(9) . . . . ?
N9 C4 C5 N7 0.0(9) . . . . ?
N9 C4 C5 C6 180.0(7) . . . . ?
N9' C4' C5' N7' 1.1(9) . . . . ?
N9' C4' C5' C6' -176.4(7) . . . . ?
C2 N1 C6 Cl1 -175.9(6) . . . . ?
C2 N1 C6 C5 1.1(12) . . . . ?
C2 N3 C4 N9 -179.6(8) . . . . ?
C2 N3 C4 C5 1.9(11) . . . . ?
C2' N1' C6' Cl1' -175.0(6) . . . . ?
C2' N1' C6' C5' 1.4(12) . . . . ?
C2' N3' C4' N9' 179.5(8) . . . . ?
C2' N3' C4' C5' 1.9(11) . . . . ?
C4 N3 C2 N1 -1.1(13) . . . . ?
C4 N9 C8 N7 -0.8(9) . . . . ?
C4 C5 C6 Cl1 176.4(6) . . . . ?
C4 C5 C6 N1 -0.4(12) . . . . ?
C4' N3' C2' N1' -4.1(13) . . . . ?
C4' N9' C8' N7' 0.3(9) . . . . ?
C4' C5' C6' Cl1' 172.9(6) . . . . ?
C4' C5' C6' N1' -3.2(12) . . . . ?
C5 N7 C8 N9 0.8(10) . . . . ?
C5 N7 C10 C11 78.0(10) . . . . ?
C5' N7' C8' N9' 0.4(9) . . . . ?
C5' N7' C10' C11' 84.5(10) . . . . ?
C6 N1 C2 N3 -0.3(14) . . . . ?
C6' N1' C2' N3' 2.6(14) . . . . ?
C8 N7 C5 C4 -0.4(9) . . . . ?
C8 N7 C5 C6 179.5(10) . . . . ?
C8 N7 C10 C11 -98.0(9) . . . . ?
C8 N9 C4 N3 -178.2(8) . . . . ?
C8 N9 C4 C5 0.5(9) . . . . ?
C8' N7' C5' C4' -0.9(8) . . . . ?
C8' N7' C5' C6' 175.9(9) . . . . ?
C8' N7' C10' C11' -103.2(9) . . . . ?
C8' N9' C4' N3' -178.7(8) . . . . ?
C8' N9' C4' C5' -0.8(8) . . . . ?
C10 N7 C5 C4 -177.0(7) . . . . ?
C10 N7 C5 C6 3.0(16) . . . . ?
C10 N7 C8 N9 177.5(7) . . . . ?
C10' N7' C5' C4' 172.7(7) . . . . ?
C10' N7' C5' C6' -10.5(15) . . . . ?
C10' N7' C8' N9' -173.3(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.288
_oxdiff_exptl_absorpt_empirical_full_min 0.603

# start Validation Reply Form
_vrf_PLAT973_CdACP               
;
PROBLEM: Check Calcd Positive Resid. Density on       Cd2       2.38 eA-3  
RESPONSE: The crystal has high absorption coefficient. The residual electron
denisity located at heavy atom (0.95 Ang from Cd). This is probably due to the
artifacts resulting from absorption correction.
;
_vrf_PLAT971_CdACP               
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From Cd3             2.62 eA-3  
RESPONSE: The crystal has high absorption coefficient. The residual electron
denisity located at heavy atom (0.95 Ang from Cd). This is probably due to the
artifacts resulting from absorption correction.
;
# 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_ZnMCP
_database_code_depnum_ccdc_archive 'CCDC 2344353'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Cl4 N8 Zn, C6 H5 Cl N4'
_chemical_formula_sum            'C18 H15 Cl5 N12 Zn'
_chemical_formula_weight         642.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Zn O'
_chemical_oxdiff_usercomment     'COLOURLESS BLOCK'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   6.9888(2)
_cell_length_b                   10.2584(4)
_cell_length_c                   18.2501(6)
_cell_angle_alpha                102.553(3)
_cell_angle_beta                 90.641(3)
_cell_angle_gamma                108.110(3)
_cell_volume                     1209.49(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13054
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.4510
_cell_measurement_theta_min      3.6690
_shelx_estimated_absorpt_T_max   0.740
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25359
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.523
_diffrn_reflns_theta_min         3.258
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.8371
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  54.00   0.50    2.00    --    6.67-119.00 -90.00  106
  2  ω     23.00  75.00   0.50    2.00    --    6.67-157.00 114.00  104
  3  ω      4.00  73.00   0.50    2.00    --    6.67  37.00   0.00  138
  4  ω    -42.00  16.00   0.50    2.00    --   -7.30 -77.00 150.00  116
  5  ω    -77.00  -1.00   0.50    2.00    --   -7.30 -19.00-150.00  152
  6  ω    -56.00   4.00   0.50    2.00    --   -7.30 -57.00   0.00  120
  7  ω    -24.00  16.00   0.50    2.00    --   -7.30 -77.00  90.00   80
  8  ω     -7.00  55.00   0.50    2.00    --   -7.30  37.00-150.00  124
  9  ω    -41.00   2.00   0.50    2.00    --   -7.30 -77.00 -90.00   86
 10  ω    -31.00  12.00   0.50    2.00    --   -7.30 -77.00 -30.00   86
 11  ω    -27.00  13.00   0.50    2.00    --   -7.30  77.00-120.00   80
 12  ω    -19.00  40.00   0.50    2.00    --   -7.30  57.00  90.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0710229000
_diffrn_orient_matrix_UB_12      0.0167338000
_diffrn_orient_matrix_UB_13      -0.0267531000
_diffrn_orient_matrix_UB_21      0.0709524000
_diffrn_orient_matrix_UB_22      0.0483468000
_diffrn_orient_matrix_UB_23      0.0292614000
_diffrn_orient_matrix_UB_31      0.0375034000
_diffrn_orient_matrix_UB_32      -0.0545586000
_diffrn_orient_matrix_UB_33      0.0049962000
_diffrn_oxdiff_digest_frames     
;
01a9ba8e4da903250a2881db7afc7ad5bc00026c29b
;
_diffrn_oxdiff_digest_hkl        
;
01c55eea311b47602e1056cc84a2bb5dbf921c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5412
_reflns_number_total             6767
_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 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.046
_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)+(0.0291P)²+0.4662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0822
_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:
 C2(H2), C2'(H2'), C8(H8), C8'(H8'), C2"(H2"), C8"(H8")
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10'(H10D,H10E,H10F), C10"(H10G,H10H,H10I)
;
_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
Zn1 Zn -0.09993(3) 0.40579(2) 0.65498(2) 0.01308(7) Uani 1 1 d . . . . .
Cl1 Cl 0.21512(8) 0.03159(5) 0.33771(3) 0.02028(11) Uani 1 1 d . . . . .
Cl1' Cl 0.67815(8) 0.46158(6) 0.91430(3) 0.02202(12) Uani 1 1 d . . . . .
Cl2 Cl -0.40488(7) 0.29091(5) 0.68394(3) 0.01703(11) Uani 1 1 d . . . . .
Cl3 Cl -0.07644(9) 0.60265(5) 0.61868(3) 0.02217(12) Uani 1 1 d . . . . .
N1 N -0.1462(3) -0.01334(18) 0.38379(10) 0.0158(3) Uani 1 1 d . . . . .
N1' N 0.6837(3) 0.61659(19) 0.81679(10) 0.0179(4) Uani 1 1 d . . . . .
N3 N -0.2446(3) 0.10623(17) 0.49827(10) 0.0147(3) Uani 1 1 d . . . . .
N3' N 0.4073(3) 0.60023(18) 0.73119(10) 0.0167(4) Uani 1 1 d . . . . .
N7 N 0.2787(3) 0.27132(17) 0.50256(10) 0.0140(3) Uani 1 1 d . . . . .
N7' N 0.2013(3) 0.35271(18) 0.83915(9) 0.0146(3) Uani 1 1 d . . . . .
N9 N 0.0305(3) 0.29606(17) 0.57494(9) 0.0144(3) Uani 1 1 d . . . . .
N9' N 0.0910(3) 0.42670(18) 0.74559(10) 0.0153(3) Uani 1 1 d . . . . .
C2 C -0.2810(3) 0.0103(2) 0.43322(12) 0.0158(4) Uani 1 1 d . . . . .
H2 H -0.417332 -0.048134 0.420025 0.019 Uiso 1 1 calc R U . . .
C2' C 0.5980(3) 0.6524(2) 0.76099(12) 0.0181(4) Uani 1 1 d . . . . .
H2' H 0.684853 0.724184 0.740252 0.022 Uiso 1 1 calc R U . . .
C4 C -0.0511(3) 0.1850(2) 0.51365(11) 0.0125(4) Uani 1 1 d . . . . .
C4' C 0.2932(3) 0.5013(2) 0.76390(11) 0.0139(4) Uani 1 1 d . . . . .
C5 C 0.1030(3) 0.1682(2) 0.46757(11) 0.0131(4) Uani 1 1 d . . . . .
C5' C 0.3642(3) 0.4564(2) 0.82289(11) 0.0142(4) Uani 1 1 d . . . . .
C6 C 0.0446(3) 0.0649(2) 0.40133(11) 0.0138(4) Uani 1 1 d . . . . .
C6' C 0.5683(3) 0.5174(2) 0.84656(11) 0.0162(4) Uani 1 1 d . . . . .
C8 C 0.2262(3) 0.3433(2) 0.56511(12) 0.0159(4) Uani 1 1 d . . . . .
H8 H 0.320038 0.420913 0.599261 0.019 Uiso 1 1 calc R U . . .
C8' C 0.0442(3) 0.3394(2) 0.79182(11) 0.0164(4) Uani 1 1 d . . . . .
H8' H -0.086919 0.274333 0.791368 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4807(3) 0.3069(2) 0.47470(13) 0.0196(4) Uani 1 1 d . . . . .
H10A H 0.473083 0.329914 0.425600 0.029 Uiso 1 1 calc R U . . .
H10B H 0.530347 0.226164 0.469446 0.029 Uiso 1 1 calc R U . . .
H10C H 0.573278 0.388311 0.510494 0.029 Uiso 1 1 calc R U . . .
C10' C 0.1931(3) 0.2717(2) 0.89699(13) 0.0216(5) Uani 1 1 d . . . . .
H10D H 0.292707 0.221799 0.888779 0.032 Uiso 1 1 calc R U . . .
H10E H 0.057604 0.203300 0.893769 0.032 Uiso 1 1 calc R U . . .
H10F H 0.223452 0.336127 0.946986 0.032 Uiso 1 1 calc R U . . .
Cl1" Cl 0.16169(8) 0.69965(6) 0.93051(3) 0.02215(12) Uani 1 1 d . . . . .
N1" N 0.5491(3) 0.81179(19) 0.97320(10) 0.0197(4) Uani 1 1 d . . . . .
N3" N 0.7932(3) 0.99114(19) 0.92625(10) 0.0180(4) Uani 1 1 d . . . . .
N7" N 0.3351(3) 0.93284(19) 0.82389(10) 0.0185(4) Uani 1 1 d . . . . .
N9" N 0.6571(3) 1.07505(19) 0.82943(10) 0.0198(4) Uani 1 1 d . . . . .
C2" C 0.7365(3) 0.9001(2) 0.96967(12) 0.0202(4) Uani 1 1 d . . . . .
H2" H 0.840355 0.896476 1.002417 0.024 Uiso 1 1 calc R U . . .
C4" C 0.6417(3) 0.9914(2) 0.88048(12) 0.0160(4) Uani 1 1 d . . . . .
C5" C 0.4415(3) 0.9021(2) 0.87800(11) 0.0151(4) Uani 1 1 d . . . . .
C6" C 0.4023(3) 0.8133(2) 0.92718(12) 0.0168(4) Uani 1 1 d . . . . .
C8" C 0.4732(3) 1.0352(2) 0.79745(13) 0.0219(5) Uani 1 1 d . . . . .
H8" H 0.438335 1.074502 0.758731 0.026 Uiso 1 1 calc R U . . .
C10" C 0.1232(3) 0.8674(3) 0.79537(13) 0.0229(5) Uani 1 1 d . . . . .
H10G H 0.091432 0.915215 0.758156 0.034 Uiso 1 1 calc R U . . .
H10H H 0.037606 0.875382 0.837179 0.034 Uiso 1 1 calc R U . . .
H10I H 0.098245 0.767624 0.771611 0.034 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
Zn1 Cl2 2.2236(5) . ?
Zn1 Cl3 2.2186(5) . ?
Zn1 N9 2.0454(17) . ?
Zn1 N9' 2.0444(17) . ?
Cl1 C6 1.731(2) . ?
Cl1' C6' 1.734(2) . ?
N1 C2 1.351(3) . ?
N1 C6 1.318(3) . ?
N1' C2' 1.348(3) . ?
N1' C6' 1.312(3) . ?
N3 C2 1.331(3) . ?
N3 C4 1.332(3) . ?
N3' C2' 1.331(3) . ?
N3' C4' 1.339(3) . ?
N7 C5 1.384(3) . ?
N7 C8 1.340(3) . ?
N7 C10 1.470(3) . ?
N7' C5' 1.381(3) . ?
N7' C8' 1.343(3) . ?
N7' C10' 1.470(3) . ?
N9 C4 1.379(3) . ?
N9 C8 1.331(3) . ?
N9' C4' 1.379(3) . ?
N9' C8' 1.332(3) . ?
C2 H2 0.9500 . ?
C2' H2' 0.9500 . ?
C4 C5 1.403(3) . ?
C4' C5' 1.401(3) . ?
C5 C6 1.384(3) . ?
C5' C6' 1.388(3) . ?
C8 H8 0.9500 . ?
C8' H8' 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
Cl1" C6" 1.734(2) . ?
N1" C2" 1.353(3) . ?
N1" C6" 1.325(3) . ?
N3" C2" 1.325(3) . ?
N3" C4" 1.342(3) . ?
N7" C5" 1.375(3) . ?
N7" C8" 1.367(3) . ?
N7" C10" 1.459(3) . ?
N9" C4" 1.381(3) . ?
N9" C8" 1.309(3) . ?
C2" H2" 0.9500 . ?
C4" C5" 1.408(3) . ?
C5" C6" 1.384(3) . ?
C8" H8" 0.9500 . ?
C10" H10G 0.9800 . ?
C10" H10H 0.9800 . ?
C10" H10I 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
Cl3 Zn1 Cl2 115.20(2) . . ?
N9 Zn1 Cl2 117.28(5) . . ?
N9 Zn1 Cl3 105.10(5) . . ?
N9' Zn1 Cl2 104.81(5) . . ?
N9' Zn1 Cl3 115.88(5) . . ?
N9' Zn1 N9 97.65(7) . . ?
C6 N1 C2 117.49(18) . . ?
C6' N1' C2' 117.44(19) . . ?
C2 N3 C4 113.53(17) . . ?
C2' N3' C4' 112.48(18) . . ?
C5 N7 C10 128.07(18) . . ?
C8 N7 C5 106.30(17) . . ?
C8 N7 C10 125.38(18) . . ?
C5' N7' C10' 128.39(17) . . ?
C8' N7' C5' 106.58(16) . . ?
C8' N7' C10' 125.03(18) . . ?
C4 N9 Zn1 131.99(14) . . ?
C8 N9 Zn1 121.91(14) . . ?
C8 N9 C4 104.89(17) . . ?
C4' N9' Zn1 131.55(14) . . ?
C8' N9' Zn1 121.82(14) . . ?
C8' N9' C4' 105.23(17) . . ?
N1 C2 H2 116.3 . . ?
N3 C2 N1 127.43(19) . . ?
N3 C2 H2 116.3 . . ?
N1' C2' H2' 115.8 . . ?
N3' C2' N1' 128.4(2) . . ?
N3' C2' H2' 115.8 . . ?
N3 C4 N9 126.73(18) . . ?
N3 C4 C5 124.18(18) . . ?
N9 C4 C5 109.07(17) . . ?
N3' C4' N9' 126.60(18) . . ?
N3' C4' C5' 124.42(19) . . ?
N9' C4' C5' 108.97(17) . . ?
N7 C5 C4 106.02(17) . . ?
C6 C5 N7 137.44(19) . . ?
C6 C5 C4 116.44(18) . . ?
N7' C5' C4' 106.09(18) . . ?
N7' C5' C6' 137.25(19) . . ?
C6' C5' C4' 116.56(19) . . ?
N1 C6 Cl1 116.74(15) . . ?
N1 C6 C5 120.90(18) . . ?
C5 C6 Cl1 122.37(16) . . ?
N1' C6' Cl1' 118.39(16) . . ?
N1' C6' C5' 120.63(19) . . ?
C5' C6' Cl1' 120.96(16) . . ?
N7 C8 H8 123.1 . . ?
N9 C8 N7 113.72(18) . . ?
N9 C8 H8 123.1 . . ?
N7' C8' H8' 123.4 . . ?
N9' C8' N7' 113.12(18) . . ?
N9' C8' H8' 123.4 . . ?
N7 C10 H10A 109.5 . . ?
N7 C10 H10B 109.5 . . ?
N7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7' C10' H10D 109.5 . . ?
N7' C10' H10E 109.5 . . ?
N7' C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C6" N1" C2" 117.06(18) . . ?
C2" N3" C4" 113.75(18) . . ?
C5" N7" C10" 129.07(18) . . ?
C8" N7" C5" 105.51(18) . . ?
C8" N7" C10" 125.32(19) . . ?
C8" N9" C4" 103.58(18) . . ?
N1" C2" H2" 116.0 . . ?
N3" C2" N1" 128.1(2) . . ?
N3" C2" H2" 116.0 . . ?
N3" C4" N9" 126.20(19) . . ?
N3" C4" C5" 123.28(19) . . ?
N9" C4" C5" 110.51(18) . . ?
N7" C5" C4" 105.37(18) . . ?
N7" C5" C6" 137.6(2) . . ?
C6" C5" C4" 117.02(19) . . ?
N1" C6" Cl1" 117.59(16) . . ?
N1" C6" C5" 120.78(19) . . ?
C5" C6" Cl1" 121.62(16) . . ?
N7" C8" H8" 122.5 . . ?
N9" C8" N7" 115.02(19) . . ?
N9" C8" H8" 122.5 . . ?
N7" C10" H10G 109.5 . . ?
N7" C10" H10H 109.5 . . ?
N7" C10" H10I 109.5 . . ?
H10G C10" H10H 109.5 . . ?
H10G C10" H10I 109.5 . . ?
H10H C10" H10I 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 Cl2 0.95 2.70 3.427(2) 133.4 2_456 yes
C8 H8 N3' 0.95 2.63 3.479(3) 149.6 . yes
C8' H8' N9" 0.95 2.50 3.381(3) 154.9 1_445 yes
C10 H10B N3 0.98 2.39 3.306(3) 154.7 1_655 yes
C10' H10E N3" 0.98 2.57 3.476(3) 154.3 1_445 yes
C10' H10F Cl1' 0.98 2.82 3.803(2) 175.7 2_667 yes
C2" H2" N3" 0.95 2.65 3.510(3) 150.8 2_777 yes
C8" H8" Cl2 0.95 2.80 3.593(2) 141.8 1_665 yes
C10" H10I Cl3 0.98 2.95 3.668(2) 130.6 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N9 C4 N3 -11.4(3) . . . . ?
Zn1 N9 C4 C5 167.37(13) . . . . ?
Zn1 N9 C8 N7 -169.22(12) . . . . ?
Zn1 N9' C4' N3' 12.6(3) . . . . ?
Zn1 N9' C4' C5' -166.81(14) . . . . ?
Zn1 N9' C8' N7' 168.34(13) . . . . ?
N3 C4 C5 N7 178.91(17) . . . . ?
N3 C4 C5 C6 1.8(3) . . . . ?
N3' C4' C5' N7' -178.98(18) . . . . ?
N3' C4' C5' C6' -1.9(3) . . . . ?
N7 C5 C6 Cl1 3.5(3) . . . . ?
N7 C5 C6 N1 -176.5(2) . . . . ?
N7' C5' C6' Cl1' 0.7(4) . . . . ?
N7' C5' C6' N1' 179.0(2) . . . . ?
N9 C4 C5 N7 0.1(2) . . . . ?
N9 C4 C5 C6 -177.00(16) . . . . ?
N9' C4' C5' N7' 0.5(2) . . . . ?
N9' C4' C5' C6' 177.61(17) . . . . ?
C2 N1 C6 Cl1 179.35(14) . . . . ?
C2 N1 C6 C5 -0.7(3) . . . . ?
C2 N3 C4 N9 177.05(18) . . . . ?
C2 N3 C4 C5 -1.5(3) . . . . ?
C2' N1' C6' Cl1' 176.04(15) . . . . ?
C2' N1' C6' C5' -2.4(3) . . . . ?
C2' N3' C4' N9' -179.45(19) . . . . ?
C2' N3' C4' C5' -0.1(3) . . . . ?
C4 N3 C2 N1 0.1(3) . . . . ?
C4 N9 C8 N7 -0.4(2) . . . . ?
C4 C5 C6 Cl1 179.36(14) . . . . ?
C4 C5 C6 N1 -0.6(3) . . . . ?
C4' N3' C2' N1' 1.0(3) . . . . ?
C4' N9' C8' N7' 0.4(2) . . . . ?
C4' C5' C6' Cl1' -175.28(15) . . . . ?
C4' C5' C6' N1' 3.1(3) . . . . ?
C5 N7 C8 N9 0.5(2) . . . . ?
C5' N7' C8' N9' -0.1(2) . . . . ?
C6 N1 C2 N3 1.0(3) . . . . ?
C6' N1' C2' N3' 0.3(3) . . . . ?
C8 N7 C5 C4 -0.3(2) . . . . ?
C8 N7 C5 C6 175.8(2) . . . . ?
C8 N9 C4 N3 -178.60(19) . . . . ?
C8 N9 C4 C5 0.2(2) . . . . ?
C8' N7' C5' C4' -0.2(2) . . . . ?
C8' N7' C5' C6' -176.4(2) . . . . ?
C8' N9' C4' N3' 178.9(2) . . . . ?
C8' N9' C4' C5' -0.5(2) . . . . ?
C10 N7 C5 C4 -174.75(18) . . . . ?
C10 N7 C5 C6 1.4(4) . . . . ?
C10 N7 C8 N9 175.08(17) . . . . ?
C10' N7' C5' C4' -179.30(19) . . . . ?
C10' N7' C5' C6' 4.5(4) . . . . ?
C10' N7' C8' N9' 179.00(19) . . . . ?
N3" C4" C5" N7" -179.03(19) . . . . ?
N3" C4" C5" C6" 1.7(3) . . . . ?
N7" C5" C6" Cl1" 0.3(4) . . . . ?
N7" C5" C6" N1" 179.8(2) . . . . ?
N9" C4" C5" N7" 0.3(2) . . . . ?
N9" C4" C5" C6" -179.01(18) . . . . ?
C2" N1" C6" Cl1" 179.49(16) . . . . ?
C2" N1" C6" C5" 0.0(3) . . . . ?
C2" N3" C4" N9" -180.0(2) . . . . ?
C2" N3" C4" C5" -0.7(3) . . . . ?
C4" N3" C2" N1" -0.7(3) . . . . ?
C4" N9" C8" N7" 1.0(3) . . . . ?
C4" C5" C6" Cl1" 179.30(15) . . . . ?
C4" C5" C6" N1" -1.2(3) . . . . ?
C5" N7" C8" N9" -0.8(3) . . . . ?
C6" N1" C2" N3" 1.1(3) . . . . ?
C8" N7" C5" C4" 0.3(2) . . . . ?
C8" N7" C5" C6" 179.4(2) . . . . ?
C8" N9" C4" N3" 178.6(2) . . . . ?
C8" N9" C4" C5" -0.7(2) . . . . ?
C10" N7" C5" C4" 176.8(2) . . . . ?
C10" N7" C5" C6" -4.1(4) . . . . ?
C10" N7" C8" N9" -177.5(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.889
_oxdiff_exptl_absorpt_empirical_full_min 0.661
####################################################################### 
# 
# 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_ZnBCP
_database_code_depnum_ccdc_archive 'CCDC 2344354'
loop_
_audit_author_name
_audit_author_address
'SUBHRA PANDA'
;NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH
India
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H18 Cl3.917 N8 Zn)'
_chemical_formula_sum            'C48 H36 Cl7.91 N16 Zn2'
_chemical_formula_weight         1248.25
_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'
N N 0.0311 0.0180 '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      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                   9.9320(2)
_cell_length_b                   14.3027(3)
_cell_length_c                   19.3085(4)
_cell_angle_alpha                90.232(2)
_cell_angle_beta                 96.974(2)
_cell_angle_gamma                92.585(2)
_cell_volume                     2719.67(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17436
_cell_measurement_temperature    260.89
_cell_measurement_theta_max      75.6630
_cell_measurement_theta_min      3.8030
_shelx_estimated_absorpt_T_max   0.537
_shelx_estimated_absorpt_T_min   0.375
_exptl_absorpt_coefficient_mu    5.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1261
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42962
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.786
_diffrn_reflns_theta_min         4.615
_diffrn_ambient_temperature      260.89
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  21.34   0.38    2.00    --  -38.50  93.00 -31.00  243
  2  ω      0.00  80.94   0.38    2.00    --   49.56 -93.00-143.00  213
  3  ω     34.00 105.06   0.38    2.00    --  102.63 -93.00-143.00  187
  4  ω   -101.00 -23.86   0.38    2.00    --  -38.50 -64.00-159.86  203
  5  ω   -108.00 -34.28   0.38    2.00    --  -38.50 -19.00  60.00  194
  6  ω     46.00 115.16   0.38    2.00    --   49.56  37.00   0.00  182
  7  ω    -17.00  52.16   0.38    2.00    --   49.56 -37.00  90.00  182
  8  ω    -17.00  52.16   0.38    2.00    --   49.56 -37.00   0.00  182
  9  ω    -13.00  60.34   0.38    2.00    --   49.56 -57.00-120.00  193
 10  ω     95.00 171.00   0.38    2.00    --  102.63  15.00  30.00  200
 11  ω     40.00 116.00   0.38    2.00    --  102.63 -61.00  60.00  200
 12  ω     90.00 163.72   0.38    2.00    --  102.63  61.00-120.00  194
 13  ω     40.00 111.06   0.38    2.00    --  102.63-125.00-150.00  187
 14  ω     38.00 125.02   0.38    2.00    --  102.63 -77.00-150.00  229
 15  ω     95.00 171.00   0.38    2.00    --  102.63  15.00-180.00  200
 16  ω     92.00 165.34   0.38    2.00    --  102.63  55.00  56.97  193
 17  ω     98.00 165.64   0.38    2.00    --  102.63  45.00 -90.00  178
 18  ω     34.00 106.20   0.38    2.00    --  102.63 -94.00  60.00  190
 19  ω     98.00 165.64   0.38    2.00    --  102.63  45.00 120.00  178
 20  ω     34.00 106.20   0.38    2.00    --  102.63 -94.00 -30.00  190
 21  ω     90.00 163.72   0.38    2.00    --  102.63  61.00-180.00  194
 22  ω     38.00 125.02   0.38    2.00    --  102.63 -77.00  60.00  229
 23  ω     34.00 106.20   0.38    2.00    --  102.63 -94.00-150.00  190
 24  ω     97.00 164.64   0.38    2.00    --  102.63 125.00 120.00  178
 25  ω    103.00 165.70   0.38    2.00    --  102.63  77.00   0.00  165
 26  ω     40.00 111.06   0.38    2.00    --  102.63-125.00   0.00  187
 27  ω     34.00 106.20   0.38    2.00    --  102.63 -94.00  90.00  190
 28  ω     97.00 164.64   0.38    2.00    --  102.63 125.00  60.00  178
 29  ω     40.00 116.00   0.38    2.00    --  102.63 -61.00 -60.00  200
 30  ω    103.00 165.70   0.38    2.00    --  102.63  77.00 150.00  165
 31  ω    104.00 170.12   0.38    2.00    --  102.63  93.00 -31.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8426
_reflns_number_total             11029
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.832
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.096
_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     668
_refine_ls_number_reflns         11029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0699
_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)+(0.1440P)²+1.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10C,H10D), C10A(H10A,H10B), C00Z(H00A,H00B), C01Y(H01B,H01C)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C8(H8), C8A(H8A), C12(H12), C12A(H12A), C13(H13),
 C13A(H13A), C14(H14), C14A(H14A), C15(H15), C15A(H15A), C16(H16), C16A(H16A),
 C01A(H01A), C01G(H01G), C01L(H01L), C01M(H01M), C01R(H01R), C01W(H01W),
 C01X(H01X), C01Z(H01Z), C011(H011), C013(H013), C019(H019), C020(H020),
 C021(H021), C022(H022)
;
_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
Zn1 Zn 0.22278(5) 0.39051(4) 0.55521(2) 0.04882(17) Uani 1 1 d . . . . .
Cl1 Cl -0.0686(4) 0.1146(4) 0.2790(2) 0.217(3) Uani 0.917(10) 1 d . . . . .
Cl1A Cl 0.72126(15) 0.09089(11) 0.69078(8) 0.0904(4) Uani 1 1 d . . . . .
Cl06 Cl 0.06031(12) 0.39140(9) 0.62449(6) 0.0692(3) Uani 1 1 d . . . . .
Cl08 Cl 0.30622(14) 0.53674(8) 0.54008(7) 0.0757(3) Uani 1 1 d . . . . .
N1 N 0.1321(5) 0.0896(3) 0.3609(2) 0.0721(10) Uani 1 1 d . . . . .
N1A N 0.4972(4) 0.1273(3) 0.7375(2) 0.0671(10) Uani 1 1 d . . . . .
N3 N 0.2430(4) 0.1889(3) 0.4535(2) 0.0635(9) Uani 1 1 d . . . . .
N3A N 0.3271(4) 0.2321(3) 0.68966(18) 0.0573(8) Uani 1 1 d . . . . .
N7 N -0.0258(4) 0.3164(3) 0.37221(18) 0.0598(9) Uani 1 1 d . . . . .
N7A N 0.5866(3) 0.2544(2) 0.58183(17) 0.0512(7) Uani 1 1 d . . . . .
N9 N 0.1366(4) 0.3366(3) 0.46181(17) 0.0578(8) Uani 1 1 d . . . . .
N9A N 0.3849(3) 0.3143(2) 0.58731(16) 0.0487(7) Uani 1 1 d . . . . .
C2 C 0.2280(5) 0.1118(4) 0.4157(3) 0.0731(13) Uani 1 1 d . . . . .
H2 H 0.290953 0.066632 0.427920 0.088 Uiso 1 1 calc R U . . .
C2A C 0.3802(5) 0.1712(3) 0.7363(2) 0.0661(11) Uani 1 1 d . . . . .
H2A H 0.329551 0.157232 0.772657 0.079 Uiso 1 1 calc R U . . .
C4 C 0.1492(4) 0.2507(3) 0.4325(2) 0.0520(9) Uani 1 1 d . . . . .
C4A C 0.4078(4) 0.2519(3) 0.64090(19) 0.0462(8) Uani 1 1 d . . . . .
C5 C 0.0481(4) 0.2364(3) 0.3767(2) 0.0556(9) Uani 1 1 d . . . . .
C5A C 0.5345(4) 0.2131(3) 0.63801(19) 0.0486(8) Uani 1 1 d . . . . .
C6 C 0.0409(5) 0.1512(3) 0.3420(2) 0.0639(11) Uani 1 1 d . . . . .
C6A C 0.5756(5) 0.1497(3) 0.6892(2) 0.0583(10) Uani 1 1 d . . . . .
C8 C 0.0311(5) 0.3730(3) 0.4241(2) 0.0642(11) Uani 1 1 d . . . . .
H8 H 0.000008 0.431690 0.432925 0.077 Uiso 1 1 calc R U . . .
C8A C 0.4935(4) 0.3131(3) 0.5542(2) 0.0525(9) Uani 1 1 d . . . . .
H8A H 0.504420 0.349483 0.515276 0.063 Uiso 1 1 calc R U . . .
C10 C -0.1413(5) 0.3390(4) 0.3205(2) 0.0685(12) Uani 1 1 d . . . . .
H10C H -0.182129 0.394514 0.335992 0.082 Uiso 1 1 calc R U . . .
H10D H -0.209305 0.287830 0.318036 0.082 Uiso 1 1 calc R U . . .
C10A C 0.7185(4) 0.2416(3) 0.5560(2) 0.0585(10) Uani 1 1 d . . . . .
H10A H 0.787525 0.235743 0.595621 0.070 Uiso 1 1 calc R U . . .
H10B H 0.742539 0.296985 0.530519 0.070 Uiso 1 1 calc R U . . .
C11 C -0.1003(5) 0.3558(3) 0.2484(2) 0.0591(10) Uani 1 1 d . . . . .
C11A C 0.7184(4) 0.1569(3) 0.5091(2) 0.0582(10) Uani 1 1 d . . . . .
C12 C -0.0095(6) 0.4269(4) 0.2379(3) 0.0740(13) Uani 1 1 d . . . . .
H12 H 0.026825 0.465324 0.275139 0.089 Uiso 1 1 calc R U . . .
C12A C 0.6013(5) 0.1132(4) 0.4769(3) 0.0730(13) Uani 1 1 d . . . . .
H12A H 0.517652 0.134891 0.484911 0.088 Uiso 1 1 calc R U . . .
C13 C 0.0296(7) 0.4425(4) 0.1714(3) 0.0829(15) Uani 1 1 d . . . . .
H13 H 0.091007 0.491445 0.164184 0.100 Uiso 1 1 calc R U . . .
C13A C 0.6062(7) 0.0367(5) 0.4324(3) 0.0901(17) Uani 1 1 d . . . . .
H13A H 0.526058 0.006921 0.411768 0.108 Uiso 1 1 calc R U . . .
C14 C -0.0240(6) 0.3845(4) 0.1170(3) 0.0818(15) Uani 1 1 d . . . . .
H14 H 0.003234 0.393342 0.072970 0.098 Uiso 1 1 calc R U . . .
C14A C 0.7281(8) 0.0056(4) 0.4191(3) 0.0872(17) Uani 1 1 d . . . . .
H14A H 0.731377 -0.043516 0.387684 0.105 Uiso 1 1 calc R U . . .
C15 C -0.1170(6) 0.3140(4) 0.1271(3) 0.0788(15) Uani 1 1 d . . . . .
H15 H -0.154070 0.275949 0.089816 0.095 Uiso 1 1 calc R U . . .
C15A C 0.8411(8) 0.0450(5) 0.4507(4) 0.099(2) Uani 1 1 d . . . . .
H15A H 0.923809 0.021605 0.442951 0.119 Uiso 1 1 calc R U . . .
C16 C -0.1562(5) 0.2990(4) 0.1930(2) 0.0705(12) Uani 1 1 d . . . . .
H16 H -0.219590 0.251073 0.199825 0.085 Uiso 1 1 calc R U . . .
C16A C 0.8395(6) 0.1226(4) 0.4964(4) 0.0874(16) Uani 1 1 d . . . . .
H16A H 0.920737 0.150132 0.517804 0.105 Uiso 1 1 calc R U . . .
Zn02 Zn 0.08472(6) 0.25041(5) -0.09592(3) 0.0675(2) Uani 1 1 d . . . . .
Cl2 Cl -0.10391(14) 0.27434(16) -0.05130(7) 0.0999(5) Uani 1 1 d . . . . .
Cl3 Cl 0.0617(2) 0.15389(17) -0.18711(11) 0.1297(8) Uani 1 1 d . . . . .
Cl07 Cl 0.51449(17) 0.63902(12) -0.12774(9) 0.0963(5) Uani 1 1 d . . . . .
Cl09 Cl 0.6020(3) 0.0419(2) 0.11707(13) 0.1413(8) Uani 1 1 d . . . . .
N00F N 0.1886(4) 0.3642(3) -0.12661(19) 0.0611(9) Uani 1 1 d . . . . .
N00G N 0.3197(4) 0.4508(3) -0.18862(18) 0.0580(8) Uani 1 1 d . . . . .
N00K N 0.2330(5) 0.4524(3) -0.0182(2) 0.0715(11) Uani 1 1 d . . . . .
N00N N 0.2165(4) 0.1983(3) -0.0184(2) 0.0765(11) Uani 1 1 d . . . . .
N00S N 0.3872(5) 0.5838(3) -0.0228(2) 0.0789(12) Uani 1 1 d . . . . .
N01O N 0.6074(6) 0.1317(5) 0.0016(4) 0.118(2) Uani 1 1 d . . . . .
N015 N 0.4266(5) 0.2065(4) -0.0686(3) 0.0866(13) Uani 1 1 d . . . . .
N016 N 0.2895(5) 0.1230(4) 0.0791(3) 0.0858(13) Uani 1 1 d . . . . .
C00R C 0.2506(4) 0.4362(3) -0.0851(2) 0.0582(10) Uani 1 1 d . . . . .
C00U C 0.5225(4) 0.4383(3) -0.2523(2) 0.0577(10) Uani 1 1 d . . . . .
C00V C 0.3340(5) 0.4908(3) -0.1228(2) 0.0584(10) Uani 1 1 d . . . . .
C00Z C 0.3855(5) 0.4795(4) -0.2499(2) 0.0630(11) Uani 1 1 d . . . . .
H00A H 0.396741 0.547180 -0.249985 0.076 Uiso 1 1 calc R U . . .
H00B H 0.326364 0.460533 -0.291828 0.076 Uiso 1 1 calc R U . . .
C01A C 0.5788(5) 0.3779(4) -0.2042(2) 0.0656(11) Uani 1 1 d . . . . .
H01A H 0.533418 0.360758 -0.166530 0.079 Uiso 1 1 calc R U . . .
C01E C 0.3514(5) 0.1833(4) -0.0179(3) 0.0703(12) Uani 1 1 d . . . . .
C01G C 0.7714(5) 0.3651(4) -0.2684(3) 0.0765(14) Uani 1 1 d . . . . .
H01G H 0.854534 0.340167 -0.273612 0.092 Uiso 1 1 calc R U . . .
C01I C 0.3977(6) 0.1342(4) 0.0433(3) 0.0759(13) Uani 1 1 d . . . . .
C01L C 0.7061(5) 0.3408(4) -0.2113(3) 0.0747(13) Uani 1 1 d . . . . .
H01L H 0.745540 0.300556 -0.177802 0.090 Uiso 1 1 calc R U . . .
C01M C 0.3026(6) 0.5271(4) 0.0081(3) 0.0784(14) Uani 1 1 d . . . . .
H01M H 0.291719 0.542445 0.053857 0.094 Uiso 1 1 calc R U . . .
C01N C 0.3328(6) 0.1508(5) 0.2067(3) 0.0844(16) Uani 1 1 d . . . . .
C01R C 0.1849(6) 0.1621(5) 0.0413(3) 0.0898(17) Uani 1 1 d . . . . .
H01R H 0.098810 0.163888 0.055435 0.108 Uiso 1 1 calc R U . . .
C01T C 0.5291(6) 0.1080(5) 0.0498(4) 0.0861(16) Uani 1 1 d . . . . .
C01W C 0.2661(7) 0.2325(5) 0.2177(4) 0.0967(19) Uani 1 1 d . . . . .
H01W H 0.187828 0.245318 0.188423 0.116 Uiso 1 1 calc R U . . .
C01X C 0.4477(8) 0.1345(5) 0.2519(3) 0.0955(18) Uani 1 1 d . . . . .
H01X H 0.493650 0.079943 0.247460 0.115 Uiso 1 1 calc R U . . .
C01Y C 0.2817(7) 0.0827(5) 0.1503(3) 0.0944(18) Uani 1 1 d . . . . .
H01B H 0.188165 0.063834 0.154828 0.113 Uiso 1 1 calc R U . . .
H01C H 0.334874 0.027328 0.155421 0.113 Uiso 1 1 calc R U . . .
C01Z C 0.3125(9) 0.2939(6) 0.2703(4) 0.109(2) Uani 1 1 d . . . . .
H01Z H 0.265166 0.347403 0.276384 0.130 Uiso 1 1 calc R U . . .
C011 C 0.2338(5) 0.3772(3) -0.1876(2) 0.0587(10) Uani 1 1 d . . . . .
H011 H 0.207829 0.338408 -0.226108 0.070 Uiso 1 1 calc R U . . .
C013 C 0.5900(5) 0.4617(3) -0.3097(2) 0.0630(10) Uani 1 1 d . . . . .
H013 H 0.551429 0.502026 -0.343329 0.076 Uiso 1 1 calc R U . . .
C017 C 0.4032(5) 0.5658(4) -0.0880(3) 0.0689(12) Uani 1 1 d . . . . .
C019 C 0.7156(5) 0.4245(4) -0.3166(3) 0.0727(13) Uani 1 1 d . . . . .
H019 H 0.760753 0.440856 -0.354513 0.087 Uiso 1 1 calc R U . . .
C020 C 0.4248(9) 0.2786(5) 0.3133(4) 0.103(2) Uani 1 1 d . . . . .
H020 H 0.455254 0.320884 0.349064 0.124 Uiso 1 1 calc R U . . .
C021 C 0.4952(9) 0.1997(6) 0.3043(4) 0.106(2) Uani 1 1 d . . . . .
H021 H 0.574957 0.189708 0.333266 0.127 Uiso 1 1 calc R U . . .
C022 C 0.5515(7) 0.1802(6) -0.0552(5) 0.115(3) Uani 1 1 d . . . . .
H022 H 0.609355 0.196242 -0.088130 0.139 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
Zn1 Cl06 2.2180(11) . ?
Zn1 Cl08 2.2481(13) . ?
Zn1 N9 2.033(3) . ?
Zn1 N9A 2.022(3) . ?
Cl1 C6 1.600(6) . ?
Cl1A C6A 1.703(4) . ?
N1 C2 1.361(7) . ?
N1 C6 1.313(6) . ?
N1A C2A 1.343(6) . ?
N1A C6A 1.318(6) . ?
N3 C2 1.313(6) . ?
N3 C4 1.341(5) . ?
N3A C2A 1.334(5) . ?
N3A C4A 1.332(5) . ?
N7 C5 1.384(5) . ?
N7 C8 1.340(6) . ?
N7 C10 1.475(5) . ?
N7A C5A 1.382(5) . ?
N7A C8A 1.341(5) . ?
N7A C10A 1.475(5) . ?
N9 C4 1.367(5) . ?
N9 C8 1.329(5) . ?
N9A C4A 1.374(5) . ?
N9A C8A 1.320(5) . ?
C2 H2 0.9300 . ?
C2A H2A 0.9300 . ?
C4 C5 1.388(6) . ?
C4A C5A 1.405(5) . ?
C5 C6 1.384(6) . ?
C5A C6A 1.381(5) . ?
C8 H8 0.9300 . ?
C8A H8A 0.9300 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C11 1.515(7) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A C11A 1.510(6) . ?
C11 C12 1.360(8) . ?
C11 C16 1.387(6) . ?
C11A C12A 1.373(7) . ?
C11A C16A 1.369(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.402(8) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.395(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(8) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.361(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(9) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.313(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(8) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.416(10) . ?
C16 H16 0.9300 . ?
C16A H16A 0.9300 . ?
Zn02 Cl2 2.1947(15) . ?
Zn02 Cl3 2.2163(17) . ?
Zn02 N00F 2.017(4) . ?
Zn02 N00N 2.033(4) . ?
Cl07 C017 1.736(6) . ?
Cl09 C01T 1.717(7) . ?
N00F C00R 1.378(6) . ?
N00F C011 1.321(6) . ?
N00G C00V 1.381(5) . ?
N00G C00Z 1.472(6) . ?
N00G C011 1.327(6) . ?
N00K C00R 1.344(6) . ?
N00K C01M 1.312(7) . ?
N00N C01E 1.365(7) . ?
N00N C01R 1.332(7) . ?
N00S C01M 1.334(8) . ?
N00S C017 1.315(7) . ?
N01O C01T 1.318(9) . ?
N01O C022 1.374(10) . ?
N015 C01E 1.336(7) . ?
N015 C022 1.308(8) . ?
N016 C01I 1.351(8) . ?
N016 C01R 1.340(7) . ?
N016 C01Y 1.502(8) . ?
C00R C00V 1.385(7) . ?
C00U C00Z 1.512(6) . ?
C00U C01A 1.359(6) . ?
C00U C013 1.396(6) . ?
C00V C017 1.374(7) . ?
C00Z H00A 0.9700 . ?
C00Z H00B 0.9700 . ?
C01A H01A 0.9300 . ?
C01A C01L 1.413(7) . ?
C01E C01I 1.415(7) . ?
C01G H01G 0.9300 . ?
C01G C01L 1.384(8) . ?
C01G C019 1.349(8) . ?
C01I C01T 1.365(8) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N C01W 1.397(10) . ?
C01N C01X 1.379(9) . ?
C01N C01Y 1.484(9) . ?
C01R H01R 0.9300 . ?
C01W H01W 0.9300 . ?
C01W C01Z 1.364(11) . ?
C01X H01X 0.9300 . ?
C01X C021 1.398(10) . ?
C01Y H01B 0.9700 . ?
C01Y H01C 0.9700 . ?
C01Z H01Z 0.9300 . ?
C01Z C020 1.333(11) . ?
C011 H011 0.9300 . ?
C013 H013 0.9300 . ?
C013 C019 1.398(7) . ?
C019 H019 0.9300 . ?
C020 H020 0.9300 . ?
C020 C021 1.375(11) . ?
C021 H021 0.9300 . ?
C022 H022 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
Cl06 Zn1 Cl08 110.58(5) . . ?
N9 Zn1 Cl06 106.85(12) . . ?
N9 Zn1 Cl08 109.44(12) . . ?
N9A Zn1 Cl06 116.46(10) . . ?
N9A Zn1 Cl08 105.95(11) . . ?
N9A Zn1 N9 107.41(13) . . ?
C6 N1 C2 118.0(4) . . ?
C6A N1A C2A 117.4(4) . . ?
C2 N3 C4 112.4(4) . . ?
C4A N3A C2A 112.4(4) . . ?
C5 N7 C10 128.6(4) . . ?
C8 N7 C5 106.0(3) . . ?
C8 N7 C10 125.4(4) . . ?
C5A N7A C10A 129.1(3) . . ?
C8A N7A C5A 106.2(3) . . ?
C8A N7A C10A 124.7(3) . . ?
C4 N9 Zn1 129.7(3) . . ?
C8 N9 Zn1 123.4(3) . . ?
C8 N9 C4 105.4(3) . . ?
C4A N9A Zn1 131.6(3) . . ?
C8A N9A Zn1 123.0(3) . . ?
C8A N9A C4A 105.3(3) . . ?
N1 C2 H2 115.9 . . ?
N3 C2 N1 128.2(4) . . ?
N3 C2 H2 115.9 . . ?
N1A C2A H2A 115.7 . . ?
N3A C2A N1A 128.5(4) . . ?
N3A C2A H2A 115.7 . . ?
N3 C4 N9 126.3(4) . . ?
N3 C4 C5 124.5(4) . . ?
N9 C4 C5 109.2(3) . . ?
N3A C4A N9A 126.7(3) . . ?
N3A C4A C5A 124.3(3) . . ?
N9A C4A C5A 108.9(3) . . ?
N7 C5 C4 106.3(4) . . ?
C6 C5 N7 136.1(4) . . ?
C6 C5 C4 117.6(4) . . ?
N7A C5A C4A 105.9(3) . . ?
C6A C5A N7A 137.2(4) . . ?
C6A C5A C4A 116.9(4) . . ?
N1 C6 Cl1 112.8(4) . . ?
N1 C6 C5 119.3(4) . . ?
C5 C6 Cl1 128.0(4) . . ?
N1A C6A Cl1A 116.3(3) . . ?
N1A C6A C5A 120.3(4) . . ?
C5A C6A Cl1A 123.2(4) . . ?
N7 C8 H8 123.5 . . ?
N9 C8 N7 113.1(4) . . ?
N9 C8 H8 123.5 . . ?
N7A C8A H8A 123.1 . . ?
N9A C8A N7A 113.7(3) . . ?
N9A C8A H8A 123.1 . . ?
N7 C10 H10C 109.0 . . ?
N7 C10 H10D 109.0 . . ?
N7 C10 C11 112.8(4) . . ?
H10C C10 H10D 107.8 . . ?
C11 C10 H10C 109.0 . . ?
C11 C10 H10D 109.0 . . ?
N7A C10A H10A 108.9 . . ?
N7A C10A H10B 108.9 . . ?
N7A C10A C11A 113.4(4) . . ?
H10A C10A H10B 107.7 . . ?
C11A C10A H10A 108.9 . . ?
C11A C10A H10B 108.9 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 C16 120.1(5) . . ?
C16 C11 C10 119.9(5) . . ?
C12A C11A C10A 122.9(4) . . ?
C16A C11A C10A 119.3(5) . . ?
C16A C11A C12A 117.8(5) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11A C12A H12A 119.5 . . ?
C11A C12A C13A 120.9(5) . . ?
C13A C12A H12A 119.5 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(6) . . ?
C14 C13 H13 120.4 . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A C12A 120.1(6) . . ?
C14A C13A H13A 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A C13A 119.8(6) . . ?
C15A C14A H14A 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C14A C15A H15A 119.3 . . ?
C14A C15A C16A 121.4(6) . . ?
C16A C15A H15A 119.3 . . ?
C11 C16 C15 119.6(5) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C11A C16A C15A 119.9(6) . . ?
C11A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
Cl2 Zn02 Cl3 114.84(7) . . ?
N00F Zn02 Cl2 117.02(12) . . ?
N00F Zn02 Cl3 104.86(12) . . ?
N00F Zn02 N00N 102.92(17) . . ?
N00N Zn02 Cl2 106.91(14) . . ?
N00N Zn02 Cl3 109.55(16) . . ?
C00R N00F Zn02 127.3(3) . . ?
C011 N00F Zn02 127.1(3) . . ?
C011 N00F C00R 104.5(4) . . ?
C00V N00G C00Z 128.9(4) . . ?
C011 N00G C00V 106.9(4) . . ?
C011 N00G C00Z 124.2(4) . . ?
C01M N00K C00R 112.7(5) . . ?
C01E N00N Zn02 128.9(4) . . ?
C01R N00N Zn02 126.3(4) . . ?
C01R N00N C01E 104.5(5) . . ?
C017 N00S C01M 118.0(5) . . ?
C01T N01O C022 118.1(6) . . ?
C022 N015 C01E 112.4(6) . . ?
C01I N016 C01Y 129.4(5) . . ?
C01R N016 C01I 107.1(5) . . ?
C01R N016 C01Y 123.4(5) . . ?
N00F C00R C00V 109.7(4) . . ?
N00K C00R N00F 125.8(4) . . ?
N00K C00R C00V 124.5(4) . . ?
C01A C00U C00Z 123.9(4) . . ?
C01A C00U C013 119.3(4) . . ?
C013 C00U C00Z 116.7(4) . . ?
N00G C00V C00R 105.3(4) . . ?
C017 C00V N00G 138.2(5) . . ?
C017 C00V C00R 116.5(4) . . ?
N00G C00Z C00U 113.6(3) . . ?
N00G C00Z H00A 108.8 . . ?
N00G C00Z H00B 108.8 . . ?
C00U C00Z H00A 108.8 . . ?
C00U C00Z H00B 108.8 . . ?
H00A C00Z H00B 107.7 . . ?
C00U C01A H01A 119.8 . . ?
C00U C01A C01L 120.3(5) . . ?
C01L C01A H01A 119.8 . . ?
N00N C01E C01I 109.2(5) . . ?
N015 C01E N00N 125.7(5) . . ?
N015 C01E C01I 125.0(5) . . ?
C01L C01G H01G 119.7 . . ?
C019 C01G H01G 119.7 . . ?
C019 C01G C01L 120.5(5) . . ?
N016 C01I C01E 105.8(5) . . ?
N016 C01I C01T 137.3(6) . . ?
C01T C01I C01E 116.7(6) . . ?
C01A C01L H01L 120.3 . . ?
C01G C01L C01A 119.4(5) . . ?
C01G C01L H01L 120.3 . . ?
N00K C01M N00S 128.0(5) . . ?
N00K C01M H01M 116.0 . . ?
N00S C01M H01M 116.0 . . ?
C01W C01N C01Y 122.2(6) . . ?
C01X C01N C01W 116.9(7) . . ?
C01X C01N C01Y 120.8(6) . . ?
N00N C01R N016 113.4(5) . . ?
N00N C01R H01R 123.3 . . ?
N016 C01R H01R 123.3 . . ?
N01O C01T Cl09 115.9(5) . . ?
N01O C01T C01I 119.9(6) . . ?
C01I C01T Cl09 124.1(5) . . ?
C01N C01W H01W 119.1 . . ?
C01Z C01W C01N 121.8(7) . . ?
C01Z C01W H01W 119.1 . . ?
C01N C01X H01X 119.9 . . ?
C01N C01X C021 120.1(7) . . ?
C021 C01X H01X 119.9 . . ?
N016 C01Y H01B 109.2 . . ?
N016 C01Y H01C 109.2 . . ?
C01N C01Y N016 111.9(5) . . ?
C01N C01Y H01B 109.2 . . ?
C01N C01Y H01C 109.2 . . ?
H01B C01Y H01C 107.9 . . ?
C01W C01Z H01Z 119.5 . . ?
C020 C01Z C01W 121.0(8) . . ?
C020 C01Z H01Z 119.5 . . ?
N00F C011 N00G 113.6(4) . . ?
N00F C011 H011 123.2 . . ?
N00G C011 H011 123.2 . . ?
C00U C013 H013 119.9 . . ?
C00U C013 C019 120.1(5) . . ?
C019 C013 H013 119.9 . . ?
N00S C017 Cl07 117.9(4) . . ?
N00S C017 C00V 120.4(5) . . ?
C00V C017 Cl07 121.8(4) . . ?
C01G C019 C013 120.3(5) . . ?
C01G C019 H019 119.9 . . ?
C013 C019 H019 119.9 . . ?
C01Z C020 H020 120.2 . . ?
C01Z C020 C021 119.5(8) . . ?
C021 C020 H020 120.2 . . ?
C01X C021 H021 119.8 . . ?
C020 C021 C01X 120.5(7) . . ?
C020 C021 H021 119.8 . . ?
N01O C022 H022 116.1 . . ?
N015 C022 N01O 127.8(7) . . ?
N015 C022 H022 116.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N9 C4 N3 -14.0(7) . . . . ?
Zn1 N9 C4 C5 165.8(3) . . . . ?
Zn1 N9 C8 N7 -167.3(3) . . . . ?
Zn1 N9A C4A N3A -5.9(6) . . . . ?
Zn1 N9A C4A C5A 176.1(3) . . . . ?
Zn1 N9A C8A N7A -176.7(3) . . . . ?
N3 C4 C5 N7 -179.6(4) . . . . ?
N3 C4 C5 C6 2.5(7) . . . . ?
N3A C4A C5A N7A -177.6(4) . . . . ?
N3A C4A C5A C6A 0.7(6) . . . . ?
N7 C5 C6 Cl1 -0.3(9) . . . . ?
N7 C5 C6 N1 179.9(5) . . . . ?
N7 C10 C11 C12 -61.3(6) . . . . ?
N7 C10 C11 C16 119.1(5) . . . . ?
N7A C5A C6A Cl1A -6.3(8) . . . . ?
N7A C5A C6A N1A 178.2(5) . . . . ?
N7A C10A C11A C12A 18.6(6) . . . . ?
N7A C10A C11A C16A -163.0(4) . . . . ?
N9 C4 C5 N7 0.6(5) . . . . ?
N9 C4 C5 C6 -177.3(4) . . . . ?
N9A C4A C5A N7A 0.4(4) . . . . ?
N9A C4A C5A C6A 178.7(4) . . . . ?
C2 N1 C6 Cl1 -177.9(4) . . . . ?
C2 N1 C6 C5 1.9(8) . . . . ?
C2 N3 C4 N9 179.0(5) . . . . ?
C2 N3 C4 C5 -0.8(7) . . . . ?
C2A N1A C6A Cl1A -178.4(4) . . . . ?
C2A N1A C6A C5A -2.6(7) . . . . ?
C2A N3A C4A N9A -177.4(4) . . . . ?
C2A N3A C4A C5A 0.3(6) . . . . ?
C4 N3 C2 N1 -0.4(8) . . . . ?
C4 N9 C8 N7 0.0(6) . . . . ?
C4 C5 C6 Cl1 176.8(4) . . . . ?
C4 C5 C6 N1 -3.0(7) . . . . ?
C4A N3A C2A N1A -2.8(7) . . . . ?
C4A N9A C8A N7A 0.0(5) . . . . ?
C4A C5A C6A Cl1A 176.1(3) . . . . ?
C4A C5A C6A N1A 0.6(6) . . . . ?
C5 N7 C8 N9 0.3(6) . . . . ?
C5 N7 C10 C11 -69.2(7) . . . . ?
C5A N7A C8A N9A 0.2(5) . . . . ?
C5A N7A C10A C11A 83.2(5) . . . . ?
C6 N1 C2 N3 -0.2(9) . . . . ?
C6A N1A C2A N3A 4.1(8) . . . . ?
C8 N7 C5 C4 -0.6(5) . . . . ?
C8 N7 C5 C6 176.8(6) . . . . ?
C8 N7 C10 C11 108.6(5) . . . . ?
C8 N9 C4 N3 179.8(5) . . . . ?
C8 N9 C4 C5 -0.4(5) . . . . ?
C8A N7A C5A C4A -0.4(4) . . . . ?
C8A N7A C5A C6A -178.2(5) . . . . ?
C8A N7A C10A C11A -98.6(5) . . . . ?
C8A N9A C4A N3A 177.7(4) . . . . ?
C8A N9A C4A C5A -0.3(4) . . . . ?
C10 N7 C5 C4 177.6(4) . . . . ?
C10 N7 C5 C6 -5.0(9) . . . . ?
C10 N7 C8 N9 -177.9(4) . . . . ?
C10 C11 C12 C13 179.6(5) . . . . ?
C10 C11 C16 C15 -179.2(4) . . . . ?
C10A N7A C5A C4A 178.1(4) . . . . ?
C10A N7A C5A C6A 0.2(8) . . . . ?
C10A N7A C8A N9A -178.3(4) . . . . ?
C10A C11A C12A C13A 178.1(5) . . . . ?
C10A C11A C16A C15A -177.9(5) . . . . ?
C11 C12 C13 C14 -0.6(9) . . . . ?
C11A C12A C13A C14A -1.4(10) . . . . ?
C12 C11 C16 C15 1.2(7) . . . . ?
C12 C13 C14 C15 1.7(9) . . . . ?
C12A C11A C16A C15A 0.7(8) . . . . ?
C12A C13A C14A C15A 3.1(10) . . . . ?
C13 C14 C15 C16 -1.3(9) . . . . ?
C13A C14A C15A C16A -2.8(11) . . . . ?
C14 C15 C16 C11 -0.1(8) . . . . ?
C14A C15A C16A C11A 1.0(10) . . . . ?
C16 C11 C12 C13 -0.8(7) . . . . ?
C16A C11A C12A C13A -0.4(8) . . . . ?
Zn02 N00F C00R N00K -12.8(6) . . . . ?
Zn02 N00F C00R C00V 167.9(3) . . . . ?
Zn02 N00F C011 N00G -168.2(3) . . . . ?
Zn02 N00N C01E N015 4.7(9) . . . . ?
Zn02 N00N C01E C01I -172.0(4) . . . . ?
Zn02 N00N C01R N016 172.5(4) . . . . ?
N00F C00R C00V N00G 0.7(5) . . . . ?
N00F C00R C00V C017 -180.0(4) . . . . ?
N00G C00V C017 Cl07 -2.5(8) . . . . ?
N00G C00V C017 N00S 177.9(5) . . . . ?
N00K C00R C00V N00G -178.7(4) . . . . ?
N00K C00R C00V C017 0.7(7) . . . . ?
N00N C01E C01I N016 -1.6(6) . . . . ?
N00N C01E C01I C01T 175.8(5) . . . . ?
N015 C01E C01I N016 -178.2(6) . . . . ?
N015 C01E C01I C01T -0.9(9) . . . . ?
N016 C01I C01T Cl09 0.3(12) . . . . ?
N016 C01I C01T N01O 178.8(7) . . . . ?
C00R N00F C011 N00G 0.3(5) . . . . ?
C00R N00K C01M N00S -1.9(8) . . . . ?
C00R C00V C017 Cl07 178.4(3) . . . . ?
C00R C00V C017 N00S -1.1(7) . . . . ?
C00U C01A C01L C01G -1.4(8) . . . . ?
C00U C013 C019 C01G 0.8(7) . . . . ?
C00V N00G C00Z C00U 86.6(5) . . . . ?
C00V N00G C011 N00F 0.2(5) . . . . ?
C00Z N00G C00V C00R -179.5(4) . . . . ?
C00Z N00G C00V C017 1.4(8) . . . . ?
C00Z N00G C011 N00F 179.2(4) . . . . ?
C00Z C00U C01A C01L 178.4(5) . . . . ?
C00Z C00U C013 C019 -178.4(4) . . . . ?
C01A C00U C00Z N00G 2.3(7) . . . . ?
C01A C00U C013 C019 -1.3(7) . . . . ?
C01E N00N C01R N016 -1.6(7) . . . . ?
C01E N015 C022 N01O 1.9(12) . . . . ?
C01E C01I C01T Cl09 -175.9(5) . . . . ?
C01E C01I C01T N01O 2.6(10) . . . . ?
C01I N016 C01R N00N 0.6(8) . . . . ?
C01I N016 C01Y C01N 79.0(9) . . . . ?
C01L C01G C019 C013 -0.7(8) . . . . ?
C01M N00K C00R N00F -178.6(4) . . . . ?
C01M N00K C00R C00V 0.7(7) . . . . ?
C01M N00S C017 Cl07 -179.4(4) . . . . ?
C01M N00S C017 C00V 0.1(7) . . . . ?
C01N C01W C01Z C020 0.4(11) . . . . ?
C01N C01X C021 C020 2.9(11) . . . . ?
C01R N00N C01E N015 178.5(6) . . . . ?
C01R N00N C01E C01I 1.9(6) . . . . ?
C01R N016 C01I C01E 0.6(7) . . . . ?
C01R N016 C01I C01T -175.9(7) . . . . ?
C01R N016 C01Y C01N -95.6(7) . . . . ?
C01T N01O C022 N015 -0.4(14) . . . . ?
C01W C01N C01X C021 -2.2(10) . . . . ?
C01W C01N C01Y N016 66.6(8) . . . . ?
C01W C01Z C020 C021 0.2(11) . . . . ?
C01X C01N C01W C01Z 0.5(10) . . . . ?
C01X C01N C01Y N016 -115.1(7) . . . . ?
C01Y N016 C01I C01E -174.7(6) . . . . ?
C01Y N016 C01I C01T 8.8(12) . . . . ?
C01Y N016 C01R N00N 176.3(6) . . . . ?
C01Y C01N C01W C01Z 178.9(6) . . . . ?
C01Y C01N C01X C021 179.4(6) . . . . ?
C01Z C020 C021 C01X -1.9(11) . . . . ?
C011 N00F C00R N00K 178.7(4) . . . . ?
C011 N00F C00R C00V -0.6(5) . . . . ?
C011 N00G C00V C00R -0.5(5) . . . . ?
C011 N00G C00V C017 -179.6(5) . . . . ?
C011 N00G C00Z C00U -92.2(5) . . . . ?
C013 C00U C00Z N00G 179.2(4) . . . . ?
C013 C00U C01A C01L 1.6(7) . . . . ?
C017 N00S C01M N00K 1.5(9) . . . . ?
C019 C01G C01L C01A 1.0(8) . . . . ?
C022 N01O C01T Cl09 176.5(6) . . . . ?
C022 N01O C01T C01I -2.0(11) . . . . ?
C022 N015 C01E N00N -177.3(6) . . . . ?
C022 N015 C01E C01I -1.2(9) . . . . ?

_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
;
