# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_pcr-pb-tn-1nt-oxobri
_database_code_depnum_ccdc_archive 'CCDC 2075306'
loop_
_audit_author_name
_audit_author_address
'PRAGATI BISWAL'
;NISER
India
;
_audit_update_record             
;
2021-04-05 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_audit_creation_date             2021-04-03
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C22 H23 Cl N O2 Rh)'
_chemical_formula_sum            'C22 H23 Cl N O2 Rh'
_chemical_formula_weight         471.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C88 H92 Cl4 N4 O8 Rh4 '
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   15.79550(10)
_cell_length_b                   7.59350(10)
_cell_length_c                   15.85550(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.3970(10)
_cell_angle_gamma                90
_cell_volume                     1901.19(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21820
_cell_measurement_temperature    299.7(3)
_cell_measurement_theta_max      75.2650
_cell_measurement_theta_min      3.8910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.692
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.726
_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 reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.498
_diffrn_reflns_theta_min         3.903
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.7(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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 -17.00   0.50    1.58    --  -38.50 149.00 109.00  172
  2  ω    -85.00  -4.00   0.50    1.58    --  -38.50 123.00 -53.00  162
  3  ω     98.00 168.00   0.50    9.07    --  102.63 123.00 -53.00  140
  4  ω     37.00 111.00   0.50    9.07    --  102.63-123.00-134.00  148
  5  ω     40.00 130.00   0.50    9.07    --  102.63-149.00  62.00  180
  6  ω    -44.00  31.00   0.50    1.58    --  -38.50  19.00  60.00  150
  7  ω     26.00  99.00   0.50    1.58    --   49.56-123.00-134.00  146
  8  ω     39.00 117.00   0.50    1.58    --   49.56-149.00  62.00  156
  9  ω     83.00 166.00   0.50    9.07    --  102.63 149.00 109.00  166
 10  ω     95.00 171.00   0.50    9.07    --  102.63  15.00  30.00  152
 11  ω     40.00 116.00   0.50    9.07    --  102.63 -61.00-150.00  152
 12  ω     38.00 107.00   0.50    9.07    --  102.63 -45.00   0.00  138
 13  ω     40.00 116.00   0.50    9.07    --  102.63 -61.00   0.00  152
 14  ω     34.00 111.00   0.50    9.07    --  102.63 -15.00 150.00  154
 15  ω    100.00 170.00   0.50    9.07    --  102.63  34.00 -52.67  140
 16  ω   -102.00 -20.00   0.50    1.58    --  -38.50 -71.00 119.24  164
 17  ω   -102.00 -19.00   0.50    1.58    --  -38.50 -72.00  14.01  166
 18  ω     38.00 113.00   0.50    1.58    --   49.56  57.00-150.00  150
 19  ω     38.00 113.00   0.50    1.58    --   49.56  57.00 -30.00  150
 20  ω     38.00 113.00   0.50    1.58    --   49.56  57.00 -90.00  150
 21  ω     95.00 171.00   0.50    9.07    --  102.63  15.00-120.00  152
 22  ω     90.00 165.00   0.50    9.07    --  102.63  61.00 -30.00  150
 23  ω     95.00 171.00   0.50    9.07    --  102.63  15.00 150.00  152
 24  ω     38.00 112.00   0.50    9.07    --  102.63-125.00-180.00  148
 25  ω     98.00 167.00   0.50    9.07    --  102.63  45.00 -90.00  138
 26  ω     98.00 167.00   0.50    9.07    --  102.63  45.00-180.00  138
 27  ω     90.00 165.00   0.50    9.07    --  102.63  61.00  30.00  150
 28  ω     86.00 166.00   0.50    9.07    --  102.63  67.00  98.70  160
 29  ω     34.00 107.00   0.50    9.07    --  102.63 -94.00-120.00  146
 30  ω     99.00 171.00   0.50    9.07    --  102.63  30.00  90.00  144
;
_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      -0.0971855000
_diffrn_orient_matrix_UB_12      0.0155352000
_diffrn_orient_matrix_UB_13      -0.0065540000
_diffrn_orient_matrix_UB_21      0.0048488000
_diffrn_orient_matrix_UB_22      0.0170586000
_diffrn_orient_matrix_UB_23      -0.0965896000
_diffrn_orient_matrix_UB_31      -0.0070895000
_diffrn_orient_matrix_UB_32      -0.2015400000
_diffrn_orient_matrix_UB_33      -0.0086573000
_diffrn_oxdiff_digest_frames     
;
019b0c825c075912e9e569d5cf7e05600a00032a855
;
_diffrn_oxdiff_digest_hkl        
;
016d6fd758c798ae5b06d1b61459b41135e26b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                3752
_reflns_number_total             3854
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.102
_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)+(0.0300P)²+1.4070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C2(H2), C8(H8), C4(H4), C3(H3)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C)
;
_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
Rh1 Rh 0.24123(2) 0.76720(2) 0.49880(2) 0.02749(7) Uani 1 1 d . . . . .
Cl1 Cl 0.24031(4) 1.05240(7) 0.43305(3) 0.04040(13) Uani 1 1 d . . . . .
O1 O 0.46294(11) 0.8010(3) 0.56001(12) 0.0523(5) Uani 1 1 d . . . . .
N1 N 0.14777(11) 0.8674(2) 0.57994(11) 0.0330(4) Uani 1 1 d . . . . .
O2 O 0.52630(12) 0.9449(3) 0.67278(12) 0.0569(5) Uani 1 1 d . . . . .
C11 C 0.31436(14) 0.8716(3) 0.59514(13) 0.0327(4) Uani 1 1 d . . . . .
C6 C 0.26868(15) 0.9658(3) 0.65726(13) 0.0340(5) Uani 1 1 d . . . . .
C1 C 0.17690(15) 0.9612(3) 0.64733(13) 0.0350(5) Uani 1 1 d . . . . .
C10 C 0.40043(15) 0.8781(3) 0.60776(14) 0.0361(5) Uani 1 1 d . . . . .
C15 C 0.20792(14) 0.4908(3) 0.49601(14) 0.0338(5) Uani 1 1 d . . . . .
C13 C 0.24021(16) 0.6323(3) 0.37293(14) 0.0391(5) Uani 1 1 d . . . . .
C17 C 0.31838(15) 0.6030(3) 0.41980(15) 0.0378(5) Uani 1 1 d . . . . .
C16 C 0.29810(14) 0.5081(3) 0.49526(14) 0.0346(5) Uani 1 1 d . . . . .
C14 C 0.17320(15) 0.5628(3) 0.41892(14) 0.0365(5) Uani 1 1 d . . . . .
C5 C 0.06392(15) 0.8546(3) 0.56517(16) 0.0419(5) Uani 1 1 d . . . . .
H5 H 0.044699 0.790827 0.518423 0.050 Uiso 1 1 calc R . . . .
C9 C 0.44008(16) 0.9670(3) 0.67490(15) 0.0416(5) Uani 1 1 d . . . . .
C7 C 0.30860(18) 1.0567(3) 0.72352(15) 0.0455(6) Uani 1 1 d . . . . .
H7 H 0.275961 1.117332 0.761975 0.055 Uiso 1 1 calc R . . . .
C2 C 0.11955(18) 1.0442(3) 0.70027(15) 0.0461(6) Uani 1 1 d . . . . .
H2 H 0.139371 1.110503 0.745944 0.055 Uiso 1 1 calc R . . . .
C8 C 0.39610(18) 1.0582(4) 0.73306(16) 0.0495(6) Uani 1 1 d . . . . .
H8 H 0.423244 1.118470 0.777025 0.059 Uiso 1 1 calc R . . . .
C4 C 0.00492(17) 0.9320(4) 0.61643(18) 0.0526(7) Uani 1 1 d . . . . .
H4 H -0.052813 0.919663 0.605016 0.063 Uiso 1 1 calc R . . . .
C3 C 0.03410(18) 1.0277(4) 0.68477(17) 0.0521(7) Uani 1 1 d . . . . .
H3 H -0.004053 1.081267 0.720440 0.063 Uiso 1 1 calc R . . . .
C20 C 0.15870(18) 0.3944(4) 0.56041(17) 0.0486(6) Uani 1 1 d . . . . .
H20A H 0.193645 0.376093 0.610018 0.073 Uiso 1 1 calc GR . . . .
H20B H 0.140866 0.282631 0.537959 0.073 Uiso 1 1 calc GR . . . .
H20C H 0.109879 0.462441 0.574726 0.073 Uiso 1 1 calc GR . . . .
C12 C 0.54149(16) 0.8605(4) 0.59467(18) 0.0517(6) Uani 1 1 d . . . . .
H12A H 0.567593 0.942396 0.556226 0.062 Uiso 1 1 calc R . . . .
H12B H 0.579547 0.761545 0.603426 0.062 Uiso 1 1 calc R . . . .
C19 C 0.35763(18) 0.4273(4) 0.55834(18) 0.0519(6) Uani 1 1 d . . . . .
H19A H 0.412236 0.481787 0.554471 0.078 Uiso 1 1 calc GR . . . .
H19B H 0.362563 0.303481 0.547231 0.078 Uiso 1 1 calc GR . . . .
H19C H 0.336483 0.444476 0.613988 0.078 Uiso 1 1 calc GR . . . .
C22 C 0.2323(3) 0.7200(4) 0.28881(17) 0.0624(9) Uani 1 1 d . . . . .
H22A H 0.176241 0.767245 0.281365 0.094 Uiso 1 1 calc GR . . . .
H22B H 0.242595 0.635479 0.245207 0.094 Uiso 1 1 calc GR . . . .
H22C H 0.272964 0.813581 0.285763 0.094 Uiso 1 1 calc GR . . . .
C18 C 0.40401(19) 0.6367(4) 0.3856(2) 0.0622(8) Uani 1 1 d . . . . .
H18A H 0.405646 0.753034 0.361992 0.093 Uiso 1 1 calc GR . . . .
H18B H 0.415635 0.551757 0.342619 0.093 Uiso 1 1 calc GR . . . .
H18C H 0.445866 0.627166 0.430330 0.093 Uiso 1 1 calc GR . . . .
C21 C 0.08243(18) 0.5490(4) 0.3895(2) 0.0608(8) Uani 1 1 d . . . . .
H21A H 0.048078 0.515437 0.435934 0.091 Uiso 1 1 calc GR . . . .
H21B H 0.077483 0.461796 0.345773 0.091 Uiso 1 1 calc GR . . . .
H21C H 0.063665 0.660809 0.367846 0.091 Uiso 1 1 calc GR . . . .


_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
Rh1 Cl1 2.4034(6) . ?
Rh1 N1 2.1226(17) . ?
Rh1 C11 2.052(2) . ?
Rh1 C15 2.164(2) . ?
Rh1 C13 2.243(2) . ?
Rh1 C17 2.164(2) . ?
Rh1 C16 2.164(2) . ?
Rh1 C14 2.258(2) . ?
O1 C10 1.388(3) . ?
O1 C12 1.418(3) . ?
N1 C1 1.355(3) . ?
N1 C5 1.343(3) . ?
O2 C9 1.373(3) . ?
O2 C12 1.420(3) . ?
C11 C6 1.427(3) . ?
C11 C10 1.370(3) . ?
C6 C1 1.455(3) . ?
C6 C7 1.395(3) . ?
C1 C2 1.400(3) . ?
C10 C9 1.396(3) . ?
C15 C16 1.431(3) . ?
C15 C14 1.436(3) . ?
C15 C20 1.490(3) . ?
C13 C17 1.443(3) . ?
C13 C14 1.403(3) . ?
C13 C22 1.493(4) . ?
C17 C16 1.439(3) . ?
C17 C18 1.491(3) . ?
C16 C19 1.488(3) . ?
C14 C21 1.501(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(4) . ?
C9 C8 1.358(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.375(4) . ?
C3 H3 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 Cl1 86.73(5) . . ?
N1 Rh1 C15 100.82(8) . . ?
N1 Rh1 C13 135.47(8) . . ?
N1 Rh1 C17 165.25(8) . . ?
N1 Rh1 C16 129.55(8) . . ?
N1 Rh1 C14 104.93(8) . . ?
C11 Rh1 Cl1 88.39(6) . . ?
C11 Rh1 N1 78.32(8) . . ?
C11 Rh1 C15 121.48(8) . . ?
C11 Rh1 C13 146.15(9) . . ?
C11 Rh1 C17 109.81(9) . . ?
C11 Rh1 C16 98.29(9) . . ?
C11 Rh1 C14 159.16(9) . . ?
C15 Rh1 Cl1 150.02(6) . . ?
C15 Rh1 C13 62.77(8) . . ?
C15 Rh1 C14 37.81(8) . . ?
C13 Rh1 Cl1 91.47(6) . . ?
C13 Rh1 C14 36.32(9) . . ?
C17 Rh1 Cl1 105.41(7) . . ?
C17 Rh1 C15 64.49(8) . . ?
C17 Rh1 C13 38.17(9) . . ?
C17 Rh1 C14 63.02(9) . . ?
C16 Rh1 Cl1 143.72(6) . . ?
C16 Rh1 C15 38.61(9) . . ?
C16 Rh1 C13 63.63(9) . . ?
C16 Rh1 C17 38.85(9) . . ?
C16 Rh1 C14 63.44(8) . . ?
C14 Rh1 Cl1 112.22(6) . . ?
C10 O1 C12 106.33(19) . . ?
C1 N1 Rh1 116.01(15) . . ?
C5 N1 Rh1 124.47(16) . . ?
C5 N1 C1 119.3(2) . . ?
C9 O2 C12 105.38(18) . . ?
C6 C11 Rh1 114.99(16) . . ?
C10 C11 Rh1 131.39(16) . . ?
C10 C11 C6 113.4(2) . . ?
C11 C6 C1 115.64(19) . . ?
C7 C6 C11 122.7(2) . . ?
C7 C6 C1 121.6(2) . . ?
N1 C1 C6 114.58(19) . . ?
N1 C1 C2 119.8(2) . . ?
C2 C1 C6 125.6(2) . . ?
O1 C10 C9 107.9(2) . . ?
C11 C10 O1 128.4(2) . . ?
C11 C10 C9 123.6(2) . . ?
C16 C15 Rh1 70.69(12) . . ?
C16 C15 C14 108.5(2) . . ?
C16 C15 C20 125.9(2) . . ?
C14 C15 Rh1 74.65(13) . . ?
C14 C15 C20 125.1(2) . . ?
C20 C15 Rh1 126.36(16) . . ?
C17 C13 Rh1 67.96(12) . . ?
C17 C13 C22 125.5(3) . . ?
C14 C13 Rh1 72.44(12) . . ?
C14 C13 C17 108.7(2) . . ?
C14 C13 C22 125.7(3) . . ?
C22 C13 Rh1 126.15(17) . . ?
C13 C17 Rh1 73.87(13) . . ?
C13 C17 C18 124.0(2) . . ?
C16 C17 Rh1 70.58(12) . . ?
C16 C17 C13 107.49(19) . . ?
C16 C17 C18 127.6(2) . . ?
C18 C17 Rh1 129.75(18) . . ?
C15 C16 Rh1 70.70(12) . . ?
C15 C16 C17 107.1(2) . . ?
C15 C16 C19 124.7(2) . . ?
C17 C16 Rh1 70.58(13) . . ?
C17 C16 C19 128.0(2) . . ?
C19 C16 Rh1 127.83(17) . . ?
C15 C14 Rh1 67.54(12) . . ?
C15 C14 C21 125.5(2) . . ?
C13 C14 Rh1 71.24(12) . . ?
C13 C14 C15 108.0(2) . . ?
C13 C14 C21 126.3(2) . . ?
C21 C14 Rh1 131.35(18) . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.9(3) . . ?
C4 C5 H5 118.6 . . ?
O2 C9 C10 110.4(2) . . ?
C8 C9 O2 127.1(2) . . ?
C8 C9 C10 122.5(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.4 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C9 C8 C7 116.5(2) . . ?
C9 C8 H8 121.7 . . ?
C7 C8 H8 121.7 . . ?
C5 C4 H4 121.0 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H4 121.0 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C12 O2 108.5(2) . . ?
O1 C12 H12A 110.0 . . ?
O1 C12 H12B 110.0 . . ?
O2 C12 H12A 110.0 . . ?
O2 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.462
_oxdiff_exptl_absorpt_empirical_full_min 0.671
####################################################################### 
# 
# 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_pbtn-purine
_database_code_depnum_ccdc_archive 'CCDC 2077201'
loop_
_audit_author_name
_audit_author_address
'PRAGATI BISWAL'
;NISER
India
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_formula_moiety         'C18 H19 Cl N4'
_chemical_formula_sum            'C18 H19 Cl N4'
_chemical_formula_weight         326.83
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.4208(3)
_cell_length_b                   10.0653(3)
_cell_length_c                   10.3448(3)
_cell_angle_alpha                65.854(3)
_cell_angle_beta                 83.509(3)
_cell_angle_gamma                69.754(3)
_cell_volume                     839.33(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6700
_cell_measurement_temperature    299.7(5)
_cell_measurement_theta_max      74.6430
_cell_measurement_theta_min      4.6830
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60124
_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_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.2931
_exptl_crystal_description       cube
_exptl_crystal_F_000             345.6211
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11437
_diffrn_reflns_theta_full        75.5422
_diffrn_reflns_theta_max         75.54
_diffrn_reflns_theta_min         4.69
_diffrn_ambient_temperature      299.8(5)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9580
_diffrn_measured_fraction_theta_max 0.9563
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -19.00   0.50    0.77    --  -38.50 -72.00 -73.00  166
  2  ω     30.00 113.00   0.50    0.77    --   49.56  72.00  56.00  166
  3  ω    -14.00  69.00   0.50    0.77    --   49.56 -72.00 -73.00  166
  4  ω     84.00 166.00   0.50    9.28    --  102.63  72.00  56.00  164
  5  ω     39.00 122.00   0.50    9.28    --  102.63 -72.00 -73.00  166
  6  ω    -44.00 -13.50   0.50    0.77    --  -38.50  19.00  30.00   61
  7  ω    -58.00  25.00   0.50    0.77    --  -38.50  72.00  56.00  166
  8  ω      7.00  86.00   0.50    0.77    --   49.56 -99.00 150.00  158
  9  ω     92.00 166.00   0.50    9.28    --  102.63  56.00  42.85  148
 10  ω     34.00 107.00   0.50    9.28    --  102.63 -94.00-120.00  146
 11  ω     97.00 168.00   0.50    9.28    --  102.63 125.00 -30.00  142
 12  ω     98.00 167.00   0.50    9.28    --  102.63  45.00  60.00  138
 13  ω     35.00 106.00   0.50    9.28    --  102.63 -30.00  30.00  142
 14  ω     35.00 106.00   0.50    9.28    --  102.63 -30.00-120.00  142
 15  ω     34.00 107.00   0.50    9.28    --  102.63 -94.00  30.00  146
 16  ω     38.00 112.00   0.50    9.28    --  102.63-125.00-120.00  148
 17  ω     34.00 107.00   0.50    9.28    --  102.63 -94.00  90.00  146
 18  ω     35.00 106.00   0.50    9.28    --  102.63 -30.00  90.00  142
 19  ω    103.00 167.00   0.50    9.28    --  102.63  77.00 150.00  128
 20  ω     38.00 126.00   0.50    9.28    --  102.63 -77.00-120.00  176
 21  ω     40.00 116.00   0.50    9.28    --  102.63 -61.00   0.00  152
 22  ω     98.00 167.00   0.50    9.28    --  102.63  45.00 -60.00  138
 23  ω     34.00 111.00   0.50    9.28    --  102.63 -15.00-120.00  154
 24  ω     34.00 107.00   0.50    9.28    --  102.63 -94.00 120.00  146
 25  ω    103.00 167.00   0.50    9.28    --  102.63  77.00-120.00  128
 26  ω    103.00 167.00   0.50    9.28    --  102.63  77.00 -30.00  128
 27  ω     34.00 107.00   0.50    9.28    --  102.63 -94.00 -60.00  146
 28  ω     38.00 107.00   0.50    9.28    --  102.63 -45.00  60.00  138
 29  ω     38.00 107.00   0.50    0.77    --   49.56  57.00 150.00  138
 30  ω     38.00 113.00   0.50    0.77    --   49.56  57.00-150.00  150
;
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -10
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2838
_reflns_number_total             3328
_reflns_threshold_expression     I>=2u(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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.1538
_refine_diff_density_min         -0.2920
_refine_diff_density_rms         0.0466
_refine_ls_d_res_high            0.7961
_refine_ls_d_res_low             9.4345
_refine_ls_goodness_of_fit_ref   1.0307
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.0307
_refine_ls_shift/su_max          0.0016
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+0.1830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1479
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b)
2.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C26(H26), C30(H30), C36(H36), C24(H24), C31(H31), C37(H37)
2.d Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c), C32(H32a,H32b,H32c), C41(H41a,H41b,H41c)
;
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_refinement_flags_posn
Cl16 Cl 0.13968(8) 0.79356(8) 0.98814(7) 0.0920(3) Uani 1.000000 .
N18 N 0.57845(18) 1.42319(18) 0.36904(15) 0.0552(4) Uani 1.000000 .
N19 N 0.37781(17) 1.31662(18) 0.46102(16) 0.0554(4) Uani 1.000000 .
C34 C 0.60091(19) 1.21337(19) 0.60098(17) 0.0480(4) Uani 1.000000 .
N17 N 0.79636(17) 1.29723(19) 0.53107(16) 0.0551(4) Uani 1.000000 .
C35 C 0.65333(19) 1.32056(19) 0.48970(17) 0.0478(4) Uani 1.000000 .
C28 C 0.37878(18) 1.11222(19) 0.68940(18) 0.0496(4) Uani 1.000000 .
C29 C 0.3375(2) 1.0147(2) 0.6480(2) 0.0608(5) Uani 1.000000 .
H29 H 0.3594(2) 1.0162(2) 0.5576(2) 0.0730(6) Uiso 1.000000 R
C27 C 0.34357(19) 1.11405(19) 0.82433(18) 0.0494(4) Uani 1.000000 .
N16 N 0.70981(18) 1.1258(2) 0.70963(17) 0.0620(4) Uani 1.000000 .
C26 C 0.2685(2) 1.0138(2) 0.9152(2) 0.0570(4) Uani 1.000000 .
H26 H 0.2438(2) 1.0123(2) 1.0053(2) 0.0684(5) Uiso 1.000000 R
C30 C 0.3779(2) 1.2216(2) 0.86769(19) 0.0548(4) Uani 1.000000 .
H30 H 0.4233(2) 1.2883(2) 0.80068(19) 0.0658(5) Uiso 1.000000 R
C25 C 0.2315(2) 0.9179(2) 0.8714(2) 0.0615(5) Uani 1.000000 .
C33 C 0.45488(19) 1.21627(19) 0.58355(17) 0.0476(4) Uani 1.000000 .
C38 C 0.8944(2) 1.3881(3) 0.4529(2) 0.0625(5) Uani 1.000000 .
H38a H 0.8407(2) 1.4957(3) 0.4347(2) 0.0750(6) Uiso 1.000000 R
H38b H 0.9835(2) 1.3547(3) 0.5117(2) 0.0750(6) Uiso 1.000000 R
C36 C 0.4425(2) 1.4125(2) 0.36344(19) 0.0583(4) Uani 1.000000 .
H36 H 0.3849(2) 1.4806(2) 0.28072(19) 0.0700(5) Uiso 1.000000 R
C39 C 0.9442(2) 1.3740(2) 0.3130(2) 0.0605(5) Uani 1.000000 .
H39 H 0.8543(2) 1.3964(2) 0.2584(2) 0.0726(6) Uiso 1.000000 R
C24 C 0.2647(3) 0.9162(3) 0.7388(3) 0.0688(5) Uani 1.000000 .
H24 H 0.2387(3) 0.8502(3) 0.7113(3) 0.0825(6) Uiso 1.000000 R
C40 C 1.0205(3) 1.4945(3) 0.2308(3) 0.0865(7) Uani 1.000000 .
H40a H 0.9525(10) 1.5950(5) 0.220(2) 0.1297(11) Uiso 1.000000 GR
H40b H 1.1108(14) 1.4718(16) 0.2818(12) 0.1297(11) Uiso 1.000000 GR
H40c H 1.046(2) 1.4924(18) 0.1391(10) 0.1297(11) Uiso 1.000000 GR
C32 C 0.3871(3) 1.3493(3) 1.0250(3) 0.0781(6) Uani 1.000000 .
H32a H 0.444(2) 1.4013(17) 0.9508(11) 0.1171(9) Uiso 1.000000 GR
H32b H 0.2943(3) 1.4233(14) 1.035(2) 0.1171(9) Uiso 1.000000 GR
H32c H 0.446(2) 1.2971(4) 1.1125(12) 0.1171(9) Uiso 1.000000 GR
C31 C 0.3523(2) 1.2347(3) 0.9887(2) 0.0646(5) Uani 1.000000 .
H31 H 0.3091(2) 1.1675(3) 1.0580(2) 0.0775(6) Uiso 1.000000 R
C41 C 1.0489(3) 1.2146(3) 0.3347(3) 0.0840(7) Uani 1.000000 .
H41a H 1.1420(10) 1.1951(10) 0.380(2) 0.1260(10) Uiso 1.000000 GR
H41b H 1.0022(10) 1.1402(4) 0.3937(19) 0.1260(10) Uiso 1.000000 GR
H41c H 1.069(2) 1.2067(8) 0.2446(4) 0.1260(10) Uiso 1.000000 GR
C37 C 0.8212(2) 1.1804(3) 0.6626(2) 0.0640(5) Uani 1.000000 .
H37 H 0.9110(2) 1.1425(3) 0.7150(2) 0.0768(6) Uiso 1.000000 R


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
Cl16 C25 1.7467(18) . ?
N18 C35 1.328(2) . ?
N18 C36 1.331(2) . ?
N19 C33 1.344(2) . ?
N19 C36 1.339(2) . ?
C34 C35 1.399(2) . ?
C34 N16 1.385(2) . ?
C34 C33 1.396(2) . ?
N17 C35 1.372(2) . ?
N17 C38 1.468(2) . ?
N17 C37 1.364(3) . ?
C28 C29 1.394(2) . ?
C28 C27 1.404(2) . ?
C28 C33 1.488(2) . ?
C29 H29 0.9300 . ?
C29 C24 1.378(3) . ?
C27 C26 1.403(2) . ?
C27 C30 1.466(2) . ?
N16 C37 1.306(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.373(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.299(3) . ?
C25 C24 1.377(3) . ?
C38 H38a 0.9700 . ?
C38 H38b 0.9700 . ?
C38 C39 1.517(3) . ?
C36 H36 0.9300 . ?
C39 H39 0.9800 . ?
C39 C40 1.527(3) . ?
C39 C41 1.502(3) . ?
C24 H24 0.9300 . ?
C40 H40a 0.9600 . ?
C40 H40b 0.9600 . ?
C40 H40c 0.9600 . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C32 C31 1.491(3) . ?
C31 H31 0.9300 . ?
C41 H41a 0.9600 . ?
C41 H41b 0.9600 . ?
C41 H41c 0.9600 . ?
C37 H37 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
C36 N18 C35 111.53(15) . . ?
C36 N19 C33 118.54(16) . . ?
N16 C34 C35 110.10(15) . . ?
C33 C34 C35 116.56(16) . . ?
C33 C34 N16 133.34(16) . . ?
C38 N17 C35 126.37(16) . . ?
C37 N17 C35 105.14(14) . . ?
C37 N17 C38 128.34(17) . . ?
C34 C35 N18 126.36(16) . . ?
N17 C35 N18 127.60(15) . . ?
N17 C35 C34 106.04(15) . . ?
C27 C28 C29 120.22(15) . . ?
C33 C28 C29 117.35(15) . . ?
C33 C28 C27 122.38(15) . . ?
H29 C29 C28 119.44(11) . . ?
C24 C29 C28 121.13(18) . . ?
C24 C29 H29 119.44(12) . . ?
C26 C27 C28 117.94(16) . . ?
C30 C27 C28 121.39(15) . . ?
C30 C27 C26 120.61(16) . . ?
C37 N16 C34 103.60(15) . . ?
H26 C26 C27 119.92(11) . . ?
C25 C26 C27 120.15(17) . . ?
C25 C26 H26 119.92(11) . . ?
H30 C30 C27 116.18(9) . . ?
C31 C30 C27 127.64(17) . . ?
C31 C30 H30 116.18(12) . . ?
C26 C25 Cl16 118.78(16) . . ?
C24 C25 Cl16 118.95(15) . . ?
C24 C25 C26 122.27(17) . . ?
C34 C33 N19 118.34(15) . . ?
C28 C33 N19 116.88(15) . . ?
C28 C33 C34 124.75(16) . . ?
H38a C38 N17 108.86(10) . . ?
H38b C38 N17 108.86(11) . . ?
H38b C38 H38a 107.7 . . ?
C39 C38 N17 113.52(15) . . ?
C39 C38 H38a 108.86(11) . . ?
C39 C38 H38b 108.86(11) . . ?
N19 C36 N18 128.64(18) . . ?
H36 C36 N18 115.68(10) . . ?
H36 C36 N19 115.68(11) . . ?
H39 C39 C38 108.61(11) . . ?
C40 C39 C38 108.25(18) . . ?
C40 C39 H39 108.61(13) . . ?
C41 C39 C38 111.74(19) . . ?
C41 C39 H39 108.61(13) . . ?
C41 C39 C40 110.94(19) . . ?
C25 C24 C29 118.27(18) . . ?
H24 C24 C29 120.87(12) . . ?
H24 C24 C25 120.87(11) . . ?
H40a C40 C39 109.5 . . ?
H40b C40 C39 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C39 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
C31 C32 H32a 109.5 . . ?
C31 C32 H32b 109.5 . . ?
C31 C32 H32c 109.5 . . ?
C32 C31 C30 124.9(2) . . ?
H31 C31 C30 117.54(12) . . ?
H31 C31 C32 117.54(13) . . ?
H41a C41 C39 109.5 . . ?
H41b C41 C39 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C39 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
N16 C37 N17 115.12(17) . . ?
H37 C37 N17 122.44(10) . . ?
H37 C37 N16 122.44(11) . . ?


_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
;
