# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

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

data_vk-cd
_database_code_depnum_ccdc_archive 'CCDC 2335268'
loop_
_audit_author_name
_audit_author_address
'JYOTI ROHILLA'
;Panjab University Chandigarh
India
;
_audit_update_record             
;
2024-02-26 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H34 Cd2 Cl2 N4 O3, [+ solvents]'
_chemical_formula_sum            'C27 H34 Cd2 Cl2 N4 O3'
_chemical_formula_weight         758.28
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cd'
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'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   26.9155(6)
_cell_length_b                   15.7883(3)
_cell_length_c                   8.7097(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3701.19(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18462
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5920
_cell_measurement_theta_min      3.4780
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.458
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31122
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_min         3.260
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  35.00   0.50    8.00    --   -9.95  44.00 -33.00   52
  2  ω    -72.00 -25.00   0.50    8.00    --   -9.95 -44.00 175.00   94
  3  ω     25.00  52.00   0.50    8.00    --   10.22  44.00 -33.00   54
  4  ω    -14.00  11.00   0.50    8.00    --   10.22 -44.00 175.00   50
  5  ω    -28.00  53.00   0.50    8.00    --   -9.95  57.00  30.00  162
  6  ω    -42.00  -4.00   0.50    8.00    --   -9.95 125.00 -90.00   76
  7  ω    -21.00  60.00   0.50    8.00    --   -9.95  19.00 120.00  162
  8  ω     15.00  44.00   0.50    8.00    --   10.22-125.00 150.00   58
  9  ω    -43.00 -17.00   0.50    8.00    --   10.22 -77.00 150.00   52
 10  ω     11.00  36.00   0.50    8.00    --   10.22 -77.00 150.00   50
 11  ω     -3.00  43.00   0.50    8.00    --   10.22 -99.00  60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0202908000
_diffrn_orient_matrix_UB_12      -0.0080307000
_diffrn_orient_matrix_UB_13      -0.0499053000
_diffrn_orient_matrix_UB_21      0.0158908000
_diffrn_orient_matrix_UB_22      -0.0233430000
_diffrn_orient_matrix_UB_23      -0.0493137000
_diffrn_orient_matrix_UB_31      -0.0055282000
_diffrn_orient_matrix_UB_32      -0.0375271000
_diffrn_orient_matrix_UB_33      0.0413372000
_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         0.753
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                6156
_reflns_number_total             7869
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 2121 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7869
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0346
_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)+(0.0311P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 C13, C12
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), N3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C8(H8A,H8B), C19(H19A,H19B), C7(H7A,H7B), C11(H11A,H11B),
 C12(H12A,H12B), C20(H20A,H20B), C9(H9A,H9B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C26(H26), C25(H25), C16(H16), C15(H15), C14(H14),
 C17(H17), C2(H2A), C3(H3A), C29(H29), C5(H5)
3.d Fitted hexagon refined as free rotating group:
 C24(C23,C22,C27,C26,C25), C16(C15,C14,C13,C18,C17), C1(C2,C3,C29,C5,C6)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.71026(2) 0.38983(2) 0.29011(5) 0.05640(12) Uani 1 1 d . . . . .
Cd2 Cd 0.73420(2) 0.23795(2) 0.00255(5) 0.06060(13) Uani 1 1 d . . . . .
Cl1 Cl 0.71839(5) 0.08879(8) 0.0391(2) 0.0821(5) Uani 1 1 d . . . . .
Cl2 Cl 0.76692(7) 0.26898(11) -0.25023(19) 0.0982(5) Uani 1 1 d . . . . .
O3 O 0.77110(12) 0.3048(2) 0.1901(5) 0.0666(10) Uani 1 1 d . . . . .
N2 N 0.65144(16) 0.3130(2) 0.4285(5) 0.0595(11) Uani 1 1 d . . . . .
H2 H 0.621042 0.313407 0.366621 0.071 Uiso 1 1 calc R U . . .
O2 O 0.67610(12) 0.3197(2) 0.0837(5) 0.0753(11) Uani 1 1 d . . . . .
N1 N 0.67652(17) 0.4908(2) 0.4783(6) 0.0652(13) Uani 1 1 d . . . . .
N4 N 0.77798(16) 0.4285(3) 0.4470(6) 0.0739(14) Uani 1 1 d . . . . .
H4 H 0.782453 0.384769 0.525687 0.089 Uiso 1 1 calc R U . . .
C10 C 0.7159(2) 0.5042(3) 0.5965(7) 0.0720(16) Uani 1 1 d . . . . .
H10A H 0.709339 0.556297 0.651858 0.086 Uiso 1 1 calc R U . . .
H10B H 0.715247 0.457850 0.669567 0.086 Uiso 1 1 calc R U . . .
C8 C 0.6391(2) 0.3560(3) 0.5731(7) 0.0716(16) Uani 1 1 d . . . . .
H8A H 0.666022 0.349193 0.645891 0.086 Uiso 1 1 calc R U . . .
H8B H 0.609337 0.331172 0.617126 0.086 Uiso 1 1 calc R U . . .
N3 N 0.68322(18) 0.5086(3) 0.1468(5) 0.0686(13) Uani 1 1 d . . . . .
H3 H 0.712026 0.545953 0.134603 0.082 Uiso 1 1 calc R U . . .
C19 C 0.6635(2) 0.5697(3) 0.4001(7) 0.0706(16) Uani 1 1 d . . . . .
H19A H 0.692370 0.606549 0.397936 0.085 Uiso 1 1 calc R U . . .
H19B H 0.637598 0.598300 0.457494 0.085 Uiso 1 1 calc R U . . .
C24 C 0.59470(16) 0.28170(19) 0.0098(5) 0.0798(17) Uani 1 1 d G . . . .
H24 H 0.600410 0.225567 0.036938 0.096 Uiso 1 1 calc R U . . .
C23 C 0.63207(11) 0.3416(2) 0.0280(4) 0.0626(14) Uani 1 1 d G . . . .
C22 C 0.62354(14) 0.4255(2) -0.0126(5) 0.0647(14) Uani 1 1 d G . . . .
C27 C 0.57763(16) 0.4495(2) -0.0713(5) 0.087(2) Uani 1 1 d G . . . .
H27 H 0.571920 0.505626 -0.098453 0.104 Uiso 1 1 calc R U . . .
C26 C 0.54026(12) 0.3896(3) -0.0895(5) 0.096(2) Uani 1 1 d G . . . .
H26 H 0.509539 0.405615 -0.128830 0.116 Uiso 1 1 calc R U . . .
C25 C 0.54879(13) 0.3057(3) -0.0490(5) 0.096(2) Uani 1 1 d G . . . .
H25 H 0.523783 0.265585 -0.061135 0.115 Uiso 1 1 calc R U . . .
C7 C 0.66460(19) 0.2213(3) 0.4521(7) 0.0669(15) Uani 1 1 d . . . . .
H7A H 0.668757 0.194782 0.352454 0.080 Uiso 1 1 calc R U . . .
H7B H 0.696243 0.218185 0.505095 0.080 Uiso 1 1 calc R U . . .
C16 C 0.89041(14) 0.1997(2) 0.2291(7) 0.117(3) Uani 1 1 d G . . . .
H16 H 0.905583 0.149424 0.198959 0.140 Uiso 1 1 calc R U . . .
C15 C 0.91692(11) 0.2591(3) 0.3136(7) 0.122(3) Uani 1 1 d G . . . .
H15 H 0.949829 0.248641 0.340059 0.146 Uiso 1 1 calc R U . . .
C14 C 0.89424(13) 0.3342(3) 0.3587(5) 0.105(2) Uani 1 1 d G . . . .
H14 H 0.911977 0.373971 0.415258 0.127 Uiso 1 1 calc R U . . .
C13 C 0.84505(13) 0.3498(2) 0.3192(5) 0.0737(16) Uani 1 1 d G U . . .
C18 C 0.81854(10) 0.2904(2) 0.2347(5) 0.0569(14) Uani 1 1 d G . . . .
C17 C 0.84122(13) 0.2153(2) 0.1896(5) 0.0821(18) Uani 1 1 d G . . . .
H17 H 0.823482 0.175538 0.133058 0.099 Uiso 1 1 calc R U . . .
C11 C 0.7659(2) 0.5089(3) 0.5238(8) 0.0821(18) Uani 1 1 d . . . . .
H11A H 0.766455 0.554628 0.449405 0.099 Uiso 1 1 calc R U . . .
H11B H 0.790709 0.520973 0.601647 0.099 Uiso 1 1 calc R U . . .
C12 C 0.8230(2) 0.4344(4) 0.3583(8) 0.0852(19) Uani 1 1 d . U . . .
H12A H 0.847192 0.467090 0.415533 0.102 Uiso 1 1 calc R U . . .
H12B H 0.815943 0.464681 0.263833 0.102 Uiso 1 1 calc R U . . .
C20 C 0.6463(2) 0.5552(3) 0.2422(7) 0.0791(19) Uani 1 1 d . . . . .
H20A H 0.639295 0.609358 0.194371 0.095 Uiso 1 1 calc R U . . .
H20B H 0.615584 0.523121 0.245172 0.095 Uiso 1 1 calc R U . . .
C9 C 0.6305(2) 0.4495(3) 0.5416(7) 0.0785(18) Uani 1 1 d . . . . .
H9A H 0.603502 0.455857 0.468751 0.094 Uiso 1 1 calc R U . . .
H9B H 0.620911 0.477606 0.636155 0.094 Uiso 1 1 calc R U . . .
C21 C 0.6650(3) 0.4878(4) -0.0111(8) 0.0862(18) Uani 1 1 d . . . . .
H21A H 0.654006 0.539577 -0.060537 0.103 Uiso 1 1 calc R U . . .
H21B H 0.692442 0.465270 -0.070728 0.103 Uiso 1 1 calc R U . . .
O1 O 0.5751(2) 0.1777(4) 0.3328(8) 0.158(3) Uani 1 1 d . . . . .
H1 H 0.573963 0.136072 0.276570 0.237 Uiso 1 1 calc R U . . .
C1 C 0.58145(19) 0.1535(3) 0.4734(6) 0.110(2) Uani 1 1 d G . . . .
C2 C 0.54522(13) 0.1098(3) 0.5551(8) 0.129(3) Uani 1 1 d G . . . .
H2A H 0.514875 0.097467 0.509235 0.155 Uiso 1 1 calc R U . . .
C3 C 0.55435(19) 0.0847(2) 0.7054(8) 0.124(3) Uani 1 1 d G . . . .
H3A H 0.530116 0.055467 0.760108 0.149 Uiso 1 1 calc R U . . .
C29 C 0.5997(2) 0.1031(3) 0.7740(5) 0.111(3) Uani 1 1 d G . . . .
H29 H 0.605818 0.086303 0.874563 0.134 Uiso 1 1 calc R U . . .
C5 C 0.63593(16) 0.1468(2) 0.6923(6) 0.0888(19) Uani 1 1 d G . . . .
H5 H 0.666279 0.159139 0.738145 0.107 Uiso 1 1 calc R U . . .
C6 C 0.62680(15) 0.1719(2) 0.5420(6) 0.0737(17) Uani 1 1 d G . . . .


_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 O3 2.289(3) . ?
Cd1 N2 2.331(4) . ?
Cd1 O2 2.303(4) . ?
Cd1 N1 2.461(4) . ?
Cd1 N4 2.359(4) . ?
Cd1 N3 2.367(4) . ?
Cd2 Cl1 2.4141(13) . ?
Cd2 Cl2 2.4215(17) . ?
Cd2 O3 2.184(4) . ?
Cd2 O2 2.148(3) . ?
O3 C18 1.354(4) . ?
N2 H2 0.9800 . ?
N2 C8 1.469(7) . ?
N2 C7 1.504(6) . ?
O2 C23 1.326(4) . ?
N1 C10 1.492(7) . ?
N1 C19 1.462(6) . ?
N1 C9 1.505(7) . ?
N4 H4 0.9800 . ?
N4 C11 1.471(6) . ?
N4 C12 1.440(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.489(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.519(7) . ?
N3 H3 0.9800 . ?
N3 C20 1.489(7) . ?
N3 C21 1.496(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.469(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C24 C25 1.3900 . ?
C23 C22 1.3900 . ?
C22 C27 1.3900 . ?
C22 C21 1.488(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.502(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C16 C17 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 C18 1.3900 . ?
C13 C12 1.500(7) . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O1 H1 0.8200 . ?
O1 C1 1.294(7) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2A 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3A 0.9300 . ?
C3 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?

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
O3 Cd1 N2 112.18(13) . . ?
O3 Cd1 O2 72.96(12) . . ?
O3 Cd1 N1 153.81(15) . . ?
O3 Cd1 N4 79.60(14) . . ?
O3 Cd1 N3 118.92(15) . . ?
N2 Cd1 N1 75.07(13) . . ?
N2 Cd1 N4 111.09(17) . . ?
N2 Cd1 N3 118.44(15) . . ?
O2 Cd1 N2 83.25(15) . . ?
O2 Cd1 N1 133.17(14) . . ?
O2 Cd1 N4 152.31(14) . . ?
O2 Cd1 N3 81.15(15) . . ?
N4 Cd1 N1 74.42(16) . . ?
N4 Cd1 N3 109.76(16) . . ?
N3 Cd1 N1 73.99(15) . . ?
Cl1 Cd2 Cl2 112.43(6) . . ?
O3 Cd2 Cl1 116.95(11) . . ?
O3 Cd2 Cl2 114.63(11) . . ?
O2 Cd2 Cl1 114.51(11) . . ?
O2 Cd2 Cl2 116.26(12) . . ?
O2 Cd2 O3 78.12(13) . . ?
Cd2 O3 Cd1 104.05(14) . . ?
C18 O3 Cd1 131.6(3) . . ?
C18 O3 Cd2 124.2(3) . . ?
Cd1 N2 H2 106.2 . . ?
C8 N2 Cd1 110.9(3) . . ?
C8 N2 H2 106.2 . . ?
C8 N2 C7 112.5(4) . . ?
C7 N2 Cd1 114.3(3) . . ?
C7 N2 H2 106.2 . . ?
Cd2 O2 Cd1 104.78(14) . . ?
C23 O2 Cd1 121.2(2) . . ?
C23 O2 Cd2 133.4(3) . . ?
C10 N1 Cd1 106.8(3) . . ?
C10 N1 C9 113.1(5) . . ?
C19 N1 Cd1 109.3(3) . . ?
C19 N1 C10 111.8(4) . . ?
C19 N1 C9 110.1(4) . . ?
C9 N1 Cd1 105.5(3) . . ?
Cd1 N4 H4 108.5 . . ?
C11 N4 Cd1 108.4(3) . . ?
C11 N4 H4 108.5 . . ?
C12 N4 Cd1 110.8(4) . . ?
C12 N4 H4 108.5 . . ?
C12 N4 C11 112.0(4) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 N1 110.9(5) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N2 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
N2 C8 C9 109.3(5) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
Cd1 N3 H3 106.9 . . ?
C20 N3 Cd1 107.6(3) . . ?
C20 N3 H3 106.9 . . ?
C20 N3 C21 113.7(5) . . ?
C21 N3 Cd1 114.3(3) . . ?
C21 N3 H3 106.9 . . ?
N1 C19 H19A 109.2 . . ?
N1 C19 H19B 109.2 . . ?
N1 C19 C20 112.2(5) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
O2 C23 C24 120.7(3) . . ?
O2 C23 C22 119.3(3) . . ?
C24 C23 C22 120.0 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 120.2(4) . . ?
C27 C22 C21 119.3(4) . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
N2 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C6 C7 N2 114.3(4) . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C12 118.7(3) . . ?
C18 C13 C12 121.2(3) . . ?
O3 C18 C13 121.5(3) . . ?
O3 C18 C17 118.5(3) . . ?
C17 C18 C13 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
N4 C11 C10 110.4(4) . . ?
N4 C11 H11A 109.6 . . ?
N4 C11 H11B 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N4 C12 C13 113.4(5) . . ?
N4 C12 H12A 108.9 . . ?
N4 C12 H12B 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N3 C20 H20A 109.0 . . ?
N3 C20 H20B 109.0 . . ?
C19 C20 N3 112.9(5) . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N1 C9 C8 111.3(5) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N3 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C22 C21 N3 113.5(5) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C1 O1 H1 109.5 . . ?
O1 C1 C2 122.5(5) . . ?
O1 C1 C6 117.5(5) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 C29 120.0 . . ?
C29 C3 H3A 120.0 . . ?
C3 C29 H29 120.0 . . ?
C3 C29 C5 120.0 . . ?
C5 C29 H29 120.0 . . ?
C29 C5 H5 120.0 . . ?
C6 C5 C29 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 118.7(4) . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 C1 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 O3 C18 C13 -25.2(5) . . . . ?
Cd1 O3 C18 C17 157.0(3) . . . . ?
Cd1 N2 C8 C9 45.9(5) . . . . ?
Cd1 N2 C7 C6 179.7(4) . . . . ?
Cd1 O2 C23 C24 -126.8(3) . . . . ?
Cd1 O2 C23 C22 53.3(4) . . . . ?
Cd1 N1 C10 C11 39.9(5) . . . . ?
Cd1 N1 C19 C20 32.9(6) . . . . ?
Cd1 N1 C9 C8 42.4(6) . . . . ?
Cd1 N4 C11 C10 49.6(6) . . . . ?
Cd1 N4 C12 C13 -76.7(5) . . . . ?
Cd1 N3 C20 C19 48.3(5) . . . . ?
Cd1 N3 C21 C22 57.2(6) . . . . ?
Cd2 O3 C18 C13 159.9(2) . . . . ?
Cd2 O3 C18 C17 -17.9(5) . . . . ?
Cd2 O2 C23 C24 64.3(5) . . . . ?
Cd2 O2 C23 C22 -115.6(4) . . . . ?
O3 C18 C17 C16 177.9(4) . . . . ?
N2 C8 C9 N1 -61.5(6) . . . . ?
N2 C7 C6 C1 71.0(5) . . . . ?
N2 C7 C6 C5 -107.3(4) . . . . ?
O2 C23 C22 C27 179.9(4) . . . . ?
O2 C23 C22 C21 7.2(5) . . . . ?
N1 C10 C11 N4 -62.6(6) . . . . ?
N1 C19 C20 N3 -56.8(6) . . . . ?
C10 N1 C19 C20 150.9(5) . . . . ?
C10 N1 C9 C8 -73.9(6) . . . . ?
C8 N2 C7 C6 52.1(6) . . . . ?
C19 N1 C10 C11 -79.6(6) . . . . ?
C19 N1 C9 C8 160.2(5) . . . . ?
C24 C23 C22 C27 0.0 . . . . ?
C24 C23 C22 C21 -172.7(4) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C23 C22 C21 N3 -69.3(6) . . . . ?
C22 C27 C26 C25 0.0 . . . . ?
C27 C22 C21 N3 117.9(4) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C25 C24 C23 O2 -179.9(4) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C7 N2 C8 C9 175.3(4) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C14 C13 C18 0.0 . . . . ?
C15 C14 C13 C12 -175.0(5) . . . . ?
C14 C13 C18 O3 -177.8(4) . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C13 C12 N4 -125.4(4) . . . . ?
C13 C18 C17 C16 0.0 . . . . ?
C18 C13 C12 N4 59.7(6) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C11 N4 C12 C13 162.1(5) . . . . ?
C12 N4 C11 C10 172.2(5) . . . . ?
C12 C13 C18 O3 -2.9(5) . . . . ?
C12 C13 C18 C17 174.9(5) . . . . ?
C20 N3 C21 C22 -66.9(6) . . . . ?
C9 N1 C10 C11 155.5(4) . . . . ?
C9 N1 C19 C20 -82.4(6) . . . . ?
C21 N3 C20 C19 176.0(5) . . . . ?
C21 C22 C27 C26 172.7(4) . . . . ?
O1 C1 C2 C3 179.4(6) . . . . ?
O1 C1 C6 C7 2.3(6) . . . . ?
O1 C1 C6 C5 -179.4(6) . . . . ?
C1 C2 C3 C29 0.0 . . . . ?
C2 C1 C6 C7 -178.3(4) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C29 C5 0.0 . . . . ?
C3 C29 C5 C6 0.0 . . . . ?
C29 C5 C6 C7 178.3(4) . . . . ?
C29 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.918 0.765 527.7 121.0 '2 ?'
2 0.500 -0.743 0.235 527.7 119.8 '2 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.487
_oxdiff_exptl_absorpt_empirical_full_min 0.492
####################################################################### 
# 
# 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_vk-rts1
_database_code_depnum_ccdc_archive 'CCDC 2335270'
loop_
_audit_author_name
_audit_author_address
'JYOTI ROHILLA'
;Panjab University Chandigarh
India
;
_audit_update_record             
;
2024-02-26 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2024-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(Cl), C27 H39 N4 O3'
_chemical_formula_sum            'C27 H39 Cl3 N4 O3'
_chemical_formula_weight         573.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Sn'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0304(10)
_cell_length_b                   19.479(3)
_cell_length_c                   17.5363(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.579(12)
_cell_angle_gamma                90
_cell_volume                     3396.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2490
_cell_measurement_theta_min      3.2550
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.942
_exptl_transmission_factor_min   0.795
_diffrn_reflns_av_R_equivalents  0.1827
_diffrn_reflns_av_unetI/netI     0.1471
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25032
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.736
_diffrn_reflns_theta_min         3.141
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -33.00   0.50   28.99    --   -9.79 -45.00 -38.00   52
  2  ω     19.00  50.00   0.50   28.99    --   -9.79  45.00 110.00   62
  3  ω     15.00  56.00   0.50   28.99    --   10.07  45.00 110.00   82
  4  ω    -52.00  -4.00   0.50   28.99    --   10.07 -45.00 -38.00   96
  5  ω    -58.00 -33.00   0.50   28.99    --   -9.79 125.00-150.00   50
  6  ω    -74.00  15.00   0.50   28.99    --   -9.79 -77.00 120.00  178
  7  ω      1.00  54.00   0.50   28.99    --   -9.79  38.00-120.00  106
  8  ω     13.00  38.00   0.50   28.99    --   10.07  38.00-150.00   50
  9  ω    -45.00  25.00   0.50   28.99    --   10.07 -57.00-180.00  140
 10  ω      3.00  55.00   0.50   28.99    --   10.07-125.00  60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0630467000
_diffrn_orient_matrix_UB_12      0.0172117000
_diffrn_orient_matrix_UB_13      0.0063283000
_diffrn_orient_matrix_UB_21      -0.0140300000
_diffrn_orient_matrix_UB_22      0.0107316000
_diffrn_orient_matrix_UB_23      0.0367407000
_diffrn_orient_matrix_UB_31      0.0302228000
_diffrn_orient_matrix_UB_32      -0.0302710000
_diffrn_orient_matrix_UB_33      0.0165629000
_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                2674
_reflns_number_total             7133
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.0925
_refine_ls_restrained_S_all      0.904
_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)+(0.1995P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.3455
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), C10(H10A,H10B), C27(H27A,H27B), C7(H7A,
 H7B), C20(H20A,H20B), C9(H9A,H9B), C11(H11A,H11B), C8(H8A,H8B), C19(H19A,H19B),
  C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3C), C4(H4), C1(H1C), C25(H25), C15(H15), C18(H18), C24(H24), C26(H26),
 C16(H16), C00Z(H00Z), C17(H17), C2(H2C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3)
;
_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
Cl2 Cl 0.59692(12) 0.36122(7) 0.22095(8) 0.0739(5) Uani 1 1 d . . . . .
Cl3 Cl -0.13553(13) 0.63646(8) 0.16120(10) 0.0912(6) Uani 1 1 d . . . . .
Cl1 Cl 1.23118(16) 0.48184(8) 0.57428(9) 0.1005(6) Uani 1 1 d . . . . .
O1 O 1.0299(3) 0.3893(2) 0.4641(2) 0.0894(12) Uani 1 1 d . . . . .
H1 H 1.093918 0.409131 0.488432 0.134 Uiso 1 1 calc R U . . .
O2 O 0.0839(3) 0.1768(2) 0.2190(2) 0.0871(12) Uani 1 1 d . . . . .
H2 H 0.003931 0.167134 0.216928 0.131 Uiso 1 1 calc R U . . .
O3 O 0.1459(4) 0.5702(2) 0.1908(3) 0.0928(12) Uani 1 1 d . . . . .
H3 H 0.066400 0.558969 0.186511 0.139 Uiso 1 1 calc R U . . .
N1 N 0.7677(4) 0.3499(2) 0.3840(2) 0.0729(12) Uani 1 1 d . . . . .
H1A H 0.704433 0.358467 0.344578 0.087 Uiso 1 1 calc R U . . .
H1B H 0.800442 0.390166 0.401782 0.087 Uiso 1 1 calc R U . . .
N2 N 0.4129(4) 0.2422(2) 0.2719(2) 0.0720(12) Uani 1 1 d . . . . .
H2A H 0.480754 0.215354 0.291470 0.086 Uiso 1 1 calc R U . . .
H2B H 0.447373 0.282754 0.261789 0.086 Uiso 1 1 calc R U . . .
N4 N 0.4643(4) 0.3434(3) 0.3995(2) 0.0705(12) Uani 1 1 d . . . . .
N3 N 0.3710(4) 0.4533(2) 0.2759(3) 0.0738(13) Uani 1 1 d . . . . .
H3A H 0.419584 0.418393 0.261902 0.089 Uiso 1 1 calc R U . . .
H3B H 0.284587 0.442348 0.263984 0.089 Uiso 1 1 calc R U . . .
C14 C 0.0982(5) 0.2318(3) 0.1723(3) 0.0650(14) Uani 1 1 d . . . . .
C6 C 0.9737(5) 0.2785(3) 0.4187(3) 0.0699(15) Uani 1 1 d . . . . .
C13 C 0.2299(5) 0.2502(3) 0.1599(3) 0.0683(14) Uani 1 1 d . . . . .
C5 C 1.0444(5) 0.3205(3) 0.4744(3) 0.0761(16) Uani 1 1 d . . . . .
C10 C 0.3996(5) 0.2755(3) 0.4069(3) 0.0794(17) Uani 1 1 d . . . . .
H10A H 0.338904 0.278480 0.445512 0.095 Uiso 1 1 calc R U . . .
H10B H 0.468197 0.241802 0.424135 0.095 Uiso 1 1 calc R U . . .
C22 C 0.3315(5) 0.5136(3) 0.1491(4) 0.0772(16) Uani 1 1 d . . . . .
C27 C 0.3485(5) 0.2111(3) 0.1973(3) 0.0695(14) Uani 1 1 d . . . . .
H27A H 0.415083 0.208523 0.161940 0.083 Uiso 1 1 calc R U . . .
H27B H 0.320609 0.164558 0.207010 0.083 Uiso 1 1 calc R U . . .
C3 C 1.1356(5) 0.2213(4) 0.5422(4) 0.0877(19) Uani 1 1 d . . . . .
H3C H 1.188818 0.202426 0.584426 0.105 Uiso 1 1 calc R U . . .
C4 C 1.1247(5) 0.2907(4) 0.5363(3) 0.0782(16) Uani 1 1 d . . . . .
H4 H 1.171232 0.318403 0.573970 0.094 Uiso 1 1 calc R U . . .
C7 C 0.8793(5) 0.3102(3) 0.3546(3) 0.0800(16) Uani 1 1 d . . . . .
H7A H 0.840522 0.274232 0.320337 0.096 Uiso 1 1 calc R U . . .
H7B H 0.929504 0.340686 0.325222 0.096 Uiso 1 1 calc R U . . .
C1 C 0.9857(5) 0.2084(3) 0.4254(4) 0.0912(19) Uani 1 1 d . . . . .
H1C H 0.937698 0.180307 0.388674 0.109 Uiso 1 1 calc R U . . .
C25 C 0.2024(6) 0.5150(3) -0.0018(4) 0.0877(17) Uani 1 1 d . . . . .
H25 H 0.160580 0.516595 -0.052342 0.105 Uiso 1 1 calc R U . . .
C20 C 0.4007(5) 0.4624(3) 0.3613(3) 0.0844(18) Uani 1 1 d . . . . .
H20A H 0.348909 0.500760 0.377005 0.101 Uiso 1 1 calc R U . . .
H20B H 0.495298 0.473018 0.374987 0.101 Uiso 1 1 calc R U . . .
C15 C -0.0111(5) 0.2681(3) 0.1374(3) 0.0822(17) Uani 1 1 d . . . . .
H15 H -0.097536 0.256025 0.146140 0.099 Uiso 1 1 calc R U . . .
C23 C 0.2042(5) 0.5432(3) 0.1305(4) 0.0779(16) Uani 1 1 d . . . . .
C9 C 0.5796(5) 0.3520(3) 0.4604(3) 0.0804(17) Uani 1 1 d . . . . .
H9A H 0.553341 0.336085 0.508703 0.096 Uiso 1 1 calc R U . . .
H9B H 0.600258 0.400489 0.465981 0.096 Uiso 1 1 calc R U . . .
C18 C 0.2447(6) 0.3048(3) 0.1123(4) 0.0876(18) Uani 1 1 d . . . . .
H18 H 0.330821 0.317394 0.103483 0.105 Uiso 1 1 calc R U . . .
C24 C 0.1408(6) 0.5437(3) 0.0563(4) 0.0812(17) Uani 1 1 d . . . . .
H24 H 0.056074 0.563420 0.045136 0.097 Uiso 1 1 calc R U . . .
C11 C 0.3215(5) 0.2520(3) 0.3311(3) 0.0827(17) Uani 1 1 d . . . . .
H11A H 0.276057 0.209077 0.338867 0.099 Uiso 1 1 calc R U . . .
H11B H 0.253796 0.285911 0.313246 0.099 Uiso 1 1 calc R U . . .
C26 C 0.3284(6) 0.4832(3) 0.0154(4) 0.0949(19) Uani 1 1 d . . . . .
H26 H 0.368523 0.461751 -0.023157 0.114 Uiso 1 1 calc R U . . .
C8 C 0.7029(5) 0.3150(3) 0.4465(3) 0.0817(17) Uani 1 1 d . . . . .
H8A H 0.680423 0.268077 0.431433 0.098 Uiso 1 1 calc R U . . .
H8B H 0.765700 0.313857 0.493509 0.098 Uiso 1 1 calc R U . . .
C16 C 0.0080(6) 0.3222(3) 0.0898(4) 0.095(2) Uani 1 1 d . . . . .
H16 H -0.066381 0.345915 0.065708 0.114 Uiso 1 1 calc R U . . .
C00Z C 0.3918(5) 0.4842(3) 0.0897(5) 0.0882(19) Uani 1 1 d . . . . .
H00Z H 0.476948 0.464897 0.100631 0.106 Uiso 1 1 calc R U . . .
C19 C 0.3666(5) 0.3985(4) 0.4035(3) 0.0891(19) Uani 1 1 d . . . . .
H19A H 0.362792 0.409839 0.457065 0.107 Uiso 1 1 calc R U . . .
H19B H 0.278298 0.382362 0.381655 0.107 Uiso 1 1 calc R U . . .
C17 C 0.1352(6) 0.3420(3) 0.0768(4) 0.097(2) Uani 1 1 d . . . . .
H17 H 0.147484 0.379170 0.045161 0.117 Uiso 1 1 calc R U . . .
C21 C 0.4001(5) 0.5155(3) 0.2312(4) 0.0880(18) Uani 1 1 d . . . . .
H21A H 0.496471 0.519236 0.231079 0.106 Uiso 1 1 calc R U . . .
H21B H 0.370435 0.555958 0.256528 0.106 Uiso 1 1 calc R U . . .
C2 C 1.0704(5) 0.1784(3) 0.4878(5) 0.100(2) Uani 1 1 d . . . . .
H2C H 1.081346 0.131073 0.491498 0.119 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C5 1.358(7) . ?
O2 H2 0.8200 . ?
O2 C14 1.367(6) . ?
O3 H3 0.8200 . ?
O3 C23 1.379(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C7 1.506(6) . ?
N1 C8 1.508(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C27 1.508(6) . ?
N2 C11 1.484(7) . ?
N4 C10 1.487(7) . ?
N4 C9 1.476(6) . ?
N4 C19 1.461(7) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C20 1.498(7) . ?
N3 C21 1.492(7) . ?
C14 C13 1.412(7) . ?
C14 C15 1.378(7) . ?
C6 C5 1.394(7) . ?
C6 C7 1.504(7) . ?
C6 C1 1.374(8) . ?
C13 C27 1.490(7) . ?
C13 C18 1.373(7) . ?
C5 C4 1.391(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.523(7) . ?
C22 C23 1.399(7) . ?
C22 C00Z 1.395(8) . ?
C22 C21 1.513(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C3 H3C 0.9300 . ?
C3 C4 1.358(8) . ?
C3 C2 1.368(9) . ?
C4 H4 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C1 H1C 0.9300 . ?
C1 C2 1.419(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.378(8) . ?
C25 C26 1.403(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.511(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(8) . ?
C23 C24 1.372(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.478(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(8) . ?
C24 H24 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C00Z 1.372(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.381(8) . ?
C00Z H00Z 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 H17 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C2 H2C 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
C5 O1 H1 109.5 . . ?
C14 O2 H2 109.5 . . ?
C23 O3 H3 109.5 . . ?
H1A N1 H1B 107.5 . . ?
C7 N1 H1A 108.4 . . ?
C7 N1 H1B 108.4 . . ?
C7 N1 C8 115.3(4) . . ?
C8 N1 H1A 108.4 . . ?
C8 N1 H1B 108.4 . . ?
H2A N2 H2B 107.5 . . ?
C27 N2 H2A 108.5 . . ?
C27 N2 H2B 108.5 . . ?
C11 N2 H2A 108.5 . . ?
C11 N2 H2B 108.5 . . ?
C11 N2 C27 115.2(4) . . ?
C9 N4 C10 110.2(4) . . ?
C19 N4 C10 110.2(4) . . ?
C19 N4 C9 110.4(4) . . ?
H3A N3 H3B 107.7 . . ?
C20 N3 H3A 108.8 . . ?
C20 N3 H3B 108.8 . . ?
C21 N3 H3A 108.8 . . ?
C21 N3 H3B 108.8 . . ?
C21 N3 C20 113.7(4) . . ?
O2 C14 C13 117.7(4) . . ?
O2 C14 C15 121.8(5) . . ?
C15 C14 C13 120.5(5) . . ?
C5 C6 C7 119.7(5) . . ?
C1 C6 C5 119.5(5) . . ?
C1 C6 C7 120.8(5) . . ?
C14 C13 C27 120.8(5) . . ?
C18 C13 C14 118.0(5) . . ?
C18 C13 C27 121.3(5) . . ?
O1 C5 C6 116.7(5) . . ?
O1 C5 C4 123.8(5) . . ?
C4 C5 C6 119.4(6) . . ?
N4 C10 H10A 109.2 . . ?
N4 C10 H10B 109.2 . . ?
N4 C10 C11 111.8(5) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C23 C22 C21 119.8(6) . . ?
C00Z C22 C23 117.9(6) . . ?
C00Z C22 C21 122.3(5) . . ?
N2 C27 H27A 108.8 . . ?
N2 C27 H27B 108.8 . . ?
C13 C27 N2 113.7(4) . . ?
C13 C27 H27A 108.8 . . ?
C13 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C4 C3 H3C 119.1 . . ?
C4 C3 C2 121.9(5) . . ?
C2 C3 H3C 119.1 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 H4 119.8 . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 N1 112.3(4) . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C6 C1 H1C 119.6 . . ?
C6 C1 C2 120.8(6) . . ?
C2 C1 H1C 119.6 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
N3 C20 H20A 109.4 . . ?
N3 C20 H20B 109.4 . . ?
N3 C20 C19 111.3(5) . . ?
H20A C20 H20B 108.0 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
O3 C23 C22 116.5(6) . . ?
C24 C23 O3 122.3(5) . . ?
C24 C23 C22 121.2(6) . . ?
N4 C9 H9A 108.6 . . ?
N4 C9 H9B 108.6 . . ?
N4 C9 C8 114.7(5) . . ?
H9A C9 H9B 107.6 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C13 C18 H18 118.9 . . ?
C13 C18 C17 122.2(5) . . ?
C17 C18 H18 118.9 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.1(6) . . ?
C23 C24 H24 119.9 . . ?
N2 C11 C10 110.8(4) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C25 C26 H26 120.4 . . ?
C00Z C26 C25 119.3(7) . . ?
C00Z C26 H26 120.4 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 N1 110.5(5) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(5) . . ?
C17 C16 H16 119.3 . . ?
C22 C00Z H00Z 119.2 . . ?
C26 C00Z C22 121.5(5) . . ?
C26 C00Z H00Z 119.2 . . ?
N4 C19 C20 112.6(5) . . ?
N4 C19 H19A 109.1 . . ?
N4 C19 H19B 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C18 C17 H17 120.9 . . ?
C16 C17 C18 118.2(5) . . ?
C16 C17 H17 120.9 . . ?
N3 C21 C22 112.6(4) . . ?
N3 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C3 C2 C1 117.9(6) . . ?
C3 C2 H2C 121.0 . . ?
C1 C2 H2C 121.0 . . ?

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
O1 C5 C4 C3 -179.2(5) . . . . ?
O2 C14 C13 C27 -0.5(7) . . . . ?
O2 C14 C13 C18 179.2(5) . . . . ?
O2 C14 C15 C16 -178.7(5) . . . . ?
O3 C23 C24 C25 -178.9(5) . . . . ?
N4 C10 C11 N2 62.8(6) . . . . ?
N4 C9 C8 N1 72.9(6) . . . . ?
N3 C20 C19 N4 74.5(5) . . . . ?
C14 C13 C27 N2 -94.7(6) . . . . ?
C14 C13 C18 C17 0.2(9) . . . . ?
C14 C15 C16 C17 -1.1(10) . . . . ?
C6 C5 C4 C3 0.8(8) . . . . ?
C6 C1 C2 C3 2.4(9) . . . . ?
C13 C14 C15 C16 0.6(8) . . . . ?
C13 C18 C17 C16 -0.7(10) . . . . ?
C5 C6 C7 N1 -60.5(6) . . . . ?
C5 C6 C1 C2 -0.8(8) . . . . ?
C10 N4 C9 C8 77.9(6) . . . . ?
C10 N4 C19 C20 -153.2(4) . . . . ?
C22 C23 C24 C25 -0.2(8) . . . . ?
C27 N2 C11 C10 173.3(4) . . . . ?
C27 C13 C18 C17 179.9(6) . . . . ?
C4 C3 C2 C1 -2.4(9) . . . . ?
C7 N1 C8 C9 -169.3(4) . . . . ?
C7 C6 C5 O1 -4.3(7) . . . . ?
C7 C6 C5 C4 175.7(5) . . . . ?
C7 C6 C1 C2 -177.3(6) . . . . ?
C1 C6 C5 O1 179.2(5) . . . . ?
C1 C6 C5 C4 -0.8(8) . . . . ?
C1 C6 C7 N1 116.0(6) . . . . ?
C25 C26 C00Z C22 2.7(9) . . . . ?
C20 N3 C21 C22 -162.4(5) . . . . ?
C15 C14 C13 C27 -179.8(5) . . . . ?
C15 C14 C13 C18 -0.1(8) . . . . ?
C15 C16 C17 C18 1.2(11) . . . . ?
C23 C22 C00Z C26 -0.9(8) . . . . ?
C23 C22 C21 N3 92.0(6) . . . . ?
C9 N4 C10 C11 -156.8(4) . . . . ?
C9 N4 C19 C20 84.8(5) . . . . ?
C18 C13 C27 N2 85.6(6) . . . . ?
C24 C25 C26 C00Z -3.2(9) . . . . ?
C11 N2 C27 C13 56.3(6) . . . . ?
C26 C25 C24 C23 2.0(8) . . . . ?
C8 N1 C7 C6 -44.1(6) . . . . ?
C00Z C22 C23 O3 178.4(5) . . . . ?
C00Z C22 C23 C24 -0.4(8) . . . . ?
C00Z C22 C21 N3 -89.1(6) . . . . ?
C19 N4 C10 C11 81.0(5) . . . . ?
C19 N4 C9 C8 -160.1(5) . . . . ?
C21 N3 C20 C19 178.8(4) . . . . ?
C21 C22 C23 O3 -2.7(8) . . . . ?
C21 C22 C23 C24 178.5(5) . . . . ?
C21 C22 C00Z C26 -179.7(5) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.057 0.479 0.710 132.7 33.1 ?
2 -0.057 0.521 0.290 132.7 33.3 ?
3 0.443 -0.021 0.790 132.7 33.1 ?
4 0.557 0.021 0.210 132.7 33.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.383
_oxdiff_exptl_absorpt_empirical_full_min 0.520
_vrf_PLAT020_vk-rts1             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.183 Report
RESPONSE: The crystal's data quality suffered due to its sensitivity to
moisture, a result of crystallization as a chloride salt, leading to the
omission of multiple reflections in the data reduction process. 
;
_vrf_PLAT026_vk-rts1             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check
RESPONSE: The crystal's data quality suffered due to its sensitivity to
moisture, a result of crystallization as a chloride salt, leading to the
omission of multiple reflections in the data reduction process. 
;
_vrf_PLAT420_vk-rts1             
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2       .     Please Check 
RESPONSE: This alert arised due to the solvent squeeze leading to omission
of certain hydrogen bonds. 
;
_vrf_PLAT910_vk-rts1             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: The crystal's data quality suffered due to its sensitivity to
moisture, a result of crystallization as a chloride salt, leading to the
omission of multiple reflections in the data reduction process.
;
# start Validation Reply Form
_vrf_RINTA01_vk-rts1             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal's data quality suffered due to its sensitivity to
moisture, a result of crystallization as a chloride salt, leading to the
omission of multiple reflections in the data reduction process. 
;
