# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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_msh-u_auto
_database_code_depnum_ccdc_archive 'CCDC 2301423'
loop_
_audit_author_name
_audit_author_address
'Muskan '
;UNIVERSITY OF DELHI
India
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2023-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-10-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 I N O2'
_chemical_formula_sum            'C23 H26 I N O2'
_chemical_formula_weight         475.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O I'
_chemical_oxdiff_usercomment     11-03-2023
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'
I I -0.4742 1.8119 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.95427(16)
_cell_length_b                   13.54255(18)
_cell_length_c                   9.03971(16)
_cell_angle_alpha                90
_cell_angle_beta                 113.787(2)
_cell_angle_gamma                90
_cell_volume                     1003.07(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29587
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.8290
_cell_measurement_theta_min      3.8760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            43708
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.957
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  19.00   0.50    0.25    --    5.37 -38.00-150.00  172
  2  ω    -67.00  19.00   0.50    0.25    --    5.37 -38.00 -90.00  172
  3  ω    -67.00  19.00   0.50    0.25    --    5.37 -38.00 -30.00  172
  4  ω    -70.00  19.00   0.50    0.25    --    5.37 -25.00 -67.06  178
  5  ω    -70.00  18.00   0.50    0.25    --    5.37 -19.00   0.00  176
  6  ω    -67.00  19.00   0.50    0.25    --    5.37 -38.00  60.00  172
  7  ω    -69.00  19.00   0.50    0.25    --    5.37 -28.00 169.63  176
  8  ω    -70.00  18.00   0.50    0.25    --    5.37 -19.00 120.00  176
  9  ω    -70.00  18.00   0.50    0.25    --    5.37 -19.00  90.00  176
 10  ω     -7.00  81.00   0.50    0.25    --    5.37  19.00 -30.00  176
 11  ω    -18.00  25.00   0.50    0.25    --   -5.21  31.00-125.69   86
 12  ω    -23.00  27.00   0.50    0.25    --   -5.21 -99.00-150.00  100
 13  ω    -23.00  27.00   0.50    0.25    --   -5.21 -99.00   0.00  100
 14  ω    -23.00  27.00   0.50    0.25    --   -5.21 -99.00  30.00  100
 15  ω    -23.00  38.00   0.50    0.25    --    5.37 -99.00 120.00  122
 16  ω    -23.00  27.00   0.50    0.25    --   -5.21 -99.00 120.00  100
 17  ω    -23.00  27.00   0.50    0.25    --   -5.21 -99.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0837370000
_diffrn_orient_matrix_UB_12      -0.0081272000
_diffrn_orient_matrix_UB_13      0.0492615000
_diffrn_orient_matrix_UB_21      -0.0100915000
_diffrn_orient_matrix_UB_22      -0.0510525000
_diffrn_orient_matrix_UB_23      -0.0189813000
_diffrn_orient_matrix_UB_31      0.0195766000
_diffrn_orient_matrix_UB_32      0.0084349000
_diffrn_orient_matrix_UB_33      -0.0675453000
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                5248
_reflns_number_total             5380
_reflns_odcompleteness_completeness 98.44
_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 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 2379 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.053(10)
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+0.3240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0449
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C3(H3), C6(H6), C4(H4), C5(H5), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
2.d Idealised tetrahedral OH refined as rotating group:
 O26(H26)
;
_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
I21 I 0.27994(2) 0.54214(2) 0.59006(2) 0.01596(6) Uani 1 1 d . . . . .
C14 C 0.5753(4) 0.6872(2) 0.2661(4) 0.0128(6) Uani 1 1 d . . . . .
O27 O 0.0729(3) 0.97756(17) 0.5731(3) 0.0154(4) Uani 1 1 d . . . . .
C11 C 0.3769(4) 0.7365(2) 0.4326(4) 0.0122(5) Uani 1 1 d . . . . .
C16 C 0.5406(4) 0.7115(2) 0.5173(3) 0.0144(5) Uani 1 1 d . . . . .
H16 H 0.585991 0.710539 0.632141 0.017 Uiso 1 1 calc R U . . .
C7 C 0.1199(4) 0.7174(2) 0.6842(3) 0.0113(5) Uani 1 1 d . . . . .
C23 C 0.4141(4) 1.0058(2) 0.5918(4) 0.0144(6) Uani 1 1 d . . . . .
H23A H 0.470272 1.050993 0.544669 0.017 Uiso 1 1 calc R U . . .
H23B H 0.350605 1.046823 0.636436 0.017 Uiso 1 1 calc R U . . .
O26 O 0.7603(3) 0.95570(15) 0.9928(3) 0.0188(5) Uani 1 1 d . . . . .
H26 H 0.858522 0.973208 1.027766 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2727(3) 0.7606(2) 0.5213(3) 0.0118(5) Uani 1 1 d . . . . .
C15 C 0.6381(4) 0.6880(2) 0.4356(4) 0.0142(5) Uani 1 1 d . . . . .
H15 H 0.749724 0.672228 0.495779 0.017 Uiso 1 1 calc R U . . .
C3 C -0.0260(3) 0.8466(2) 0.7605(3) 0.0139(5) Uani 1 1 d . . . . .
H3 H -0.059598 0.913494 0.755128 0.017 Uiso 1 1 calc R U . . .
C17 C 0.6884(3) 0.6607(2) 0.1818(3) 0.0140(5) Uani 1 1 d . . . . .
C8 C 0.2208(3) 0.6916(2) 0.5985(3) 0.0116(5) Uani 1 1 d . . . . .
C24 C 0.5420(4) 0.9479(2) 0.7290(4) 0.0166(6) Uani 1 1 d . . . . .
H24A H 0.486431 0.906950 0.782305 0.020 Uiso 1 1 calc R U . . .
H24B H 0.599433 0.902724 0.683320 0.020 Uiso 1 1 calc R U . . .
C18 C 0.8270(4) 0.7370(2) 0.2266(4) 0.0178(6) Uani 1 1 d . . . . .
H18A H 0.781524 0.801465 0.181683 0.027 Uiso 1 1 calc R U . . .
H18B H 0.905303 0.716090 0.182200 0.027 Uiso 1 1 calc R U . . .
H18C H 0.882395 0.741914 0.344550 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6664(4) 1.0133(2) 0.8546(4) 0.0162(6) Uani 1 1 d . . . . .
H25A H 0.739129 1.043629 0.808848 0.019 Uiso 1 1 calc R U . . .
H25B H 0.610042 1.066977 0.886055 0.019 Uiso 1 1 calc R U . . .
C19 C 0.7630(4) 0.5580(2) 0.2382(4) 0.0220(7) Uani 1 1 d . . . . .
H19A H 0.826926 0.558812 0.355333 0.033 Uiso 1 1 calc R U . . .
H19B H 0.834071 0.540576 0.183394 0.033 Uiso 1 1 calc R U . . .
H19C H 0.675362 0.509012 0.211699 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0690(3) 0.6498(2) 0.7725(3) 0.0140(5) Uani 1 1 d . . . . .
H6 H 0.098867 0.582246 0.776161 0.017 Uiso 1 1 calc R U . . .
C22 C 0.2963(4) 0.9403(2) 0.4572(4) 0.0145(5) Uani 1 1 d . . . . .
H22A H 0.206445 0.981490 0.381872 0.017 Uiso 1 1 calc R U . . .
H22B H 0.354832 0.910911 0.395556 0.017 Uiso 1 1 calc R U . . .
C4 C -0.0713(3) 0.7793(2) 0.8497(3) 0.0156(6) Uani 1 1 d . . . . .
H4 H -0.134003 0.799930 0.907395 0.019 Uiso 1 1 calc R U . . .
C20 C 0.5969(4) 0.6594(3) -0.0028(4) 0.0213(6) Uani 1 1 d . . . . .
H20A H 0.508980 0.610359 -0.033718 0.032 Uiso 1 1 calc R U . . .
H20B H 0.672818 0.642037 -0.052138 0.032 Uiso 1 1 calc R U . . .
H20C H 0.550366 0.724783 -0.040604 0.032 Uiso 1 1 calc R U . . .
N10 N 0.2262(3) 0.85978(18) 0.5215(3) 0.0113(4) Uani 1 1 d . . . . .
C5 C -0.0241(4) 0.6808(3) 0.8542(4) 0.0156(6) Uani 1 1 d . . . . .
H5 H -0.056382 0.634322 0.914304 0.019 Uiso 1 1 calc R U . . .
C12 C 0.3128(3) 0.7368(2) 0.2639(3) 0.0137(5) Uani 1 1 d . . . . .
H12 H 0.201504 0.753683 0.204177 0.016 Uiso 1 1 calc R U . . .
C2 C 0.0697(3) 0.8164(2) 0.6775(3) 0.0116(5) Uani 1 1 d . . . . .
C13 C 0.4112(4) 0.7124(2) 0.1824(3) 0.0144(5) Uani 1 1 d . . . . .
H13 H 0.365525 0.712986 0.067611 0.017 Uiso 1 1 calc R U . . .
C1 C 0.1187(3) 0.8903(2) 0.5875(3) 0.0123(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I21 C8 2.101(3) . ?
C14 C15 1.404(4) . ?
C14 C17 1.535(4) . ?
C14 C13 1.396(4) . ?
O27 C1 1.240(4) . ?
C11 C16 1.394(4) . ?
C11 C9 1.491(4) . ?
C11 C12 1.396(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(4) . ?
C7 C8 1.451(4) . ?
C7 C6 1.406(4) . ?
C7 C2 1.408(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(4) . ?
C23 C22 1.532(4) . ?
O26 H26 0.8400 . ?
O26 C25 1.425(4) . ?
C9 C8 1.355(4) . ?
C9 N10 1.407(4) . ?
C15 H15 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.381(4) . ?
C3 C2 1.408(4) . ?
C17 C18 1.537(4) . ?
C17 C19 1.539(4) . ?
C17 C20 1.535(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.515(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.383(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 N10 1.488(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N10 C1 1.384(3) . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.397(4) . ?
C2 C1 1.464(4) . ?
C13 H13 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
C15 C14 C17 119.3(3) . . ?
C13 C14 C15 117.4(3) . . ?
C13 C14 C17 123.3(3) . . ?
C16 C11 C9 120.3(3) . . ?
C16 C11 C12 118.6(3) . . ?
C12 C11 C9 121.0(3) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
C6 C7 C8 124.1(3) . . ?
C6 C7 C2 118.3(3) . . ?
C2 C7 C8 117.6(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C24 C23 C22 113.5(2) . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C25 O26 H26 109.5 . . ?
C8 C9 C11 123.0(3) . . ?
C8 C9 N10 119.6(2) . . ?
N10 C9 C11 117.4(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C14 C17 C18 109.7(2) . . ?
C14 C17 C19 109.4(2) . . ?
C18 C17 C19 108.9(2) . . ?
C20 C17 C14 111.9(2) . . ?
C20 C17 C18 108.4(2) . . ?
C20 C17 C19 108.6(3) . . ?
C7 C8 I21 118.1(2) . . ?
C9 C8 I21 120.1(2) . . ?
C9 C8 C7 121.7(3) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 113.1(2) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
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 . . ?
O26 C25 C24 109.4(2) . . ?
O26 C25 H25A 109.8 . . ?
O26 C25 H25B 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N10 C22 C23 112.3(2) . . ?
N10 C22 H22A 109.2 . . ?
N10 C22 H22B 109.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 N10 C22 121.8(2) . . ?
C1 N10 C9 122.9(2) . . ?
C1 N10 C22 115.2(2) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C7 C2 C1 120.8(2) . . ?
C3 C2 C7 120.4(3) . . ?
C3 C2 C1 118.8(3) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
O27 C1 N10 119.8(2) . . ?
O27 C1 C2 123.3(2) . . ?
N10 C1 C2 116.8(2) . . ?

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
C11 C16 C15 C14 -0.9(5) . . . . ?
C11 C9 C8 I21 -2.1(4) . . . . ?
C11 C9 C8 C7 179.8(2) . . . . ?
C11 C9 N10 C22 -8.7(4) . . . . ?
C11 C9 N10 C1 174.3(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C16 C11 C9 C8 -72.2(4) . . . . ?
C16 C11 C9 N10 108.6(3) . . . . ?
C16 C11 C12 C13 0.1(4) . . . . ?
C7 C6 C5 C4 0.7(5) . . . . ?
C7 C2 C1 O27 177.3(3) . . . . ?
C7 C2 C1 N10 -5.1(4) . . . . ?
C23 C24 C25 O26 168.5(2) . . . . ?
C23 C22 N10 C9 -108.2(3) . . . . ?
C23 C22 N10 C1 69.0(3) . . . . ?
C9 C11 C16 C15 179.4(3) . . . . ?
C9 C11 C12 C13 -178.9(3) . . . . ?
C9 N10 C1 O27 -174.6(3) . . . . ?
C9 N10 C1 C2 7.7(4) . . . . ?
C15 C14 C17 C18 -62.2(4) . . . . ?
C15 C14 C17 C19 57.2(4) . . . . ?
C15 C14 C17 C20 177.6(3) . . . . ?
C15 C14 C13 C12 -0.5(5) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C3 C2 C1 O27 -4.0(4) . . . . ?
C3 C2 C1 N10 173.6(2) . . . . ?
C17 C14 C15 C16 180.0(3) . . . . ?
C17 C14 C13 C12 -179.5(3) . . . . ?
C8 C7 C6 C5 178.5(3) . . . . ?
C8 C7 C2 C3 -178.9(3) . . . . ?
C8 C7 C2 C1 -0.2(4) . . . . ?
C8 C9 N10 C22 172.1(3) . . . . ?
C8 C9 N10 C1 -4.9(4) . . . . ?
C24 C23 C22 N10 49.6(3) . . . . ?
C6 C7 C8 I21 5.0(4) . . . . ?
C6 C7 C8 C9 -176.9(3) . . . . ?
C6 C7 C2 C3 1.4(4) . . . . ?
C6 C7 C2 C1 180.0(3) . . . . ?
C22 C23 C24 C25 175.2(2) . . . . ?
C22 N10 C1 O27 8.3(4) . . . . ?
C22 N10 C1 C2 -169.4(2) . . . . ?
C4 C3 C2 C7 0.2(4) . . . . ?
C4 C3 C2 C1 -178.5(3) . . . . ?
N10 C9 C8 I21 177.09(19) . . . . ?
N10 C9 C8 C7 -1.0(4) . . . . ?
C12 C11 C16 C15 0.4(4) . . . . ?
C12 C11 C9 C8 106.8(3) . . . . ?
C12 C11 C9 N10 -72.4(4) . . . . ?
C2 C7 C8 I21 -174.8(2) . . . . ?
C2 C7 C8 C9 3.4(4) . . . . ?
C2 C7 C6 C5 -1.8(4) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C13 C14 C17 C18 116.8(3) . . . . ?
C13 C14 C17 C19 -123.8(3) . . . . ?
C13 C14 C17 C20 -3.5(4) . . . . ?

_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 1.185
_oxdiff_exptl_absorpt_empirical_full_min 0.541
