# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_kar_07
_audit_block_doi                 10.5517/ccdc.csd.cc23f39z
_database_code_depnum_ccdc_archive 'CCDC 1949010'
loop_
_audit_author_name
_audit_author_address
'KARAN CHHETRI'
;Sikkim University
India
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_audit_creation_date             2019-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 N O2, 2(C H Cl3), Cl'
_chemical_formula_sum            'C30 H26 Cl7 N O2'
_chemical_formula_weight         680.67
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H24 O2 N1'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.1043(8)
_cell_length_b                   12.8257(9)
_cell_length_c                   12.9176(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.397(8)
_cell_angle_gamma                90
_cell_volume                     1621.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2065
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.0700
_cell_measurement_theta_min      3.7420
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5391
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9326
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   48.00   1.0000    6.1200
omega____ theta____ kappa____ phi______ frames
    -       18.1617  -77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   48.00   1.0000    6.1200
omega____ theta____ kappa____ phi______ frames
    -       18.1617  -77.0000 -180.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0322953000
_diffrn_orient_matrix_UB_12      0.0484865000
_diffrn_orient_matrix_UB_13      0.0038263000
_diffrn_orient_matrix_UB_21      -0.0339930000
_diffrn_orient_matrix_UB_22      -0.0223662000
_diffrn_orient_matrix_UB_23      0.0365114000
_diffrn_orient_matrix_UB_31      0.0551190000
_diffrn_orient_matrix_UB_32      0.0146309000
_diffrn_orient_matrix_UB_33      0.0432119000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3332
_reflns_number_total             4527
_reflns_odcompleteness_completeness 98.93
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.05(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.047
_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)+(0.1435P)²+0.3537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2242
_refine_ls_wR_factor_ref         0.2535
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.05(17)
 -0.05(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C30(H30), C29(H29)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C13(H13), C12(H12), C11(H11), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C3(H3), C4(H4), C5(H5), C6(H6)
3.c Fitted hexagon refined as free rotating group:
 C16(C17,C18,C19,C20,C15), C14(C13,C12,C11,C10,C9), C23(C24,C25,C26,C27,C28),
 C2(C3,C4,C5,C6,C7)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O -0.0208(6) 0.3206(7) -0.3684(5) 0.078(2) Uani 1 1 d . . . . .
O1 O 0.3494(7) 0.3112(7) -0.0209(4) 0.0762(19) Uani 1 1 d . . . . .
C8 C 0.2422(8) 0.3631(6) -0.2390(6) 0.0481(17) Uani 1 1 d . . . . .
C16 C 0.3770(4) 0.3973(5) -0.1759(4) 0.0514(18) Uani 1 1 d . . . . .
C17 C 0.4300(6) 0.3640(5) -0.0714(4) 0.062(2) Uani 1 1 d G . . . .
C18 C 0.5615(6) 0.3927(6) -0.0168(3) 0.070(3) Uani 1 1 d G . . . .
H18 H 0.597711 0.369884 0.054574 0.084 Uiso 1 1 calc R . . . .
C19 C 0.6400(5) 0.4547(6) -0.0667(4) 0.078(3) Uani 1 1 d G . . . .
H19 H 0.729849 0.474364 -0.029409 0.094 Uiso 1 1 calc R . . . .
C20 C 0.5870(5) 0.4881(5) -0.1712(4) 0.064(2) Uani 1 1 d G . . . .
H20 H 0.640638 0.530522 -0.205306 0.077 Uiso 1 1 calc R . . . .
C15 C 0.4555(5) 0.4594(5) -0.2258(3) 0.0526(19) Uani 1 1 d G . . . .
N1 N 0.4037(6) 0.4966(6) -0.3292(5) 0.0509(15) Uani 1 1 d . . . . .
C14 C 0.2751(4) 0.4711(4) -0.3871(4) 0.0494(18) Uani 1 1 d . . . . .
C13 C 0.2293(5) 0.5140(4) -0.4886(4) 0.062(2) Uani 1 1 d G . . . .
H13 H 0.287463 0.558488 -0.516181 0.074 Uiso 1 1 calc R . . . .
C12 C 0.0985(5) 0.4918(5) -0.5496(3) 0.068(2) Uani 1 1 d G . . . .
H12 H 0.067172 0.521137 -0.618879 0.082 Uiso 1 1 calc R . . . .
C11 C 0.0134(4) 0.4267(5) -0.5091(4) 0.059(2) Uani 1 1 d G . . . .
H11 H -0.076070 0.411561 -0.550823 0.071 Uiso 1 1 calc R . . . .
C10 C 0.0591(5) 0.3838(5) -0.4077(4) 0.055(2) Uani 1 1 d G . . . .
C9 C 0.1900(5) 0.4060(4) -0.3467(3) 0.0508(17) Uani 1 1 d G . . . .
C23 C 0.4858(5) 0.5647(4) -0.3753(4) 0.0549(19) Uani 1 1 d . . . . .
C24 C 0.5696(6) 0.5242(4) -0.4360(5) 0.069(2) Uani 1 1 d G . . . .
H24 H 0.570713 0.451232 -0.448670 0.082 Uiso 1 1 calc R . . . .
C25 C 0.6518(6) 0.5903(6) -0.4782(5) 0.082(3) Uani 1 1 d G . . . .
H25 H 0.709117 0.562605 -0.519683 0.099 Uiso 1 1 calc R . . . .
C26 C 0.6503(7) 0.6970(6) -0.4597(5) 0.081(3) Uani 1 1 d G . . . .
H26 H 0.706462 0.742226 -0.488511 0.097 Uiso 1 1 calc R . . . .
C27 C 0.5665(7) 0.7376(4) -0.3990(6) 0.083(3) Uani 1 1 d G . . . .
H27 H 0.565404 0.810475 -0.386327 0.100 Uiso 1 1 calc R . . . .
C28 C 0.4843(6) 0.6714(4) -0.3568(4) 0.058(2) Uani 1 1 d G . . . .
H28 H 0.427000 0.699103 -0.315313 0.069 Uiso 1 1 calc R . . . .
C2 C 0.0696(6) 0.3001(4) -0.1405(5) 0.068(2) Uani 1 1 d . . . . .
C3 C 0.0047(6) 0.2179(6) -0.1032(5) 0.084(3) Uani 1 1 d G . . . .
H3 H -0.061737 0.231571 -0.064269 0.101 Uiso 1 1 calc R . . . .
C4 C 0.0370(7) 0.1156(5) -0.1229(6) 0.086(3) Uani 1 1 d G . . . .
H4 H -0.007435 0.059443 -0.097457 0.104 Uiso 1 1 calc R . . . .
C5 C 0.1341(8) 0.0956(4) -0.1799(6) 0.082(3) Uani 1 1 d G . . . .
H5 H 0.156194 0.025752 -0.193406 0.098 Uiso 1 1 calc R . . . .
C6 C 0.1991(6) 0.1779(5) -0.2172(4) 0.067(2) Uani 1 1 d G . . . .
H6 H 0.265523 0.164188 -0.256169 0.081 Uiso 1 1 calc R . . . .
C7 C 0.1668(5) 0.2801(4) -0.1975(4) 0.055(2) Uani 1 1 d G . . . .
C22 C -0.1570(9) 0.2979(12) -0.4250(9) 0.086(3) Uani 1 1 d . . . . .
H22A H -0.156504 0.262327 -0.492050 0.129 Uiso 1 1 calc GR . . . .
H22B H -0.209028 0.362924 -0.440717 0.129 Uiso 1 1 calc GR . . . .
H22C H -0.199622 0.252671 -0.381319 0.129 Uiso 1 1 calc GR . . . .
C21 C 0.4001(12) 0.2690(11) 0.0850(7) 0.082(3) Uani 1 1 d . . . . .
H21A H 0.470169 0.216440 0.084015 0.123 Uiso 1 1 calc GR . . . .
H21B H 0.324684 0.236696 0.108576 0.123 Uiso 1 1 calc GR . . . .
H21C H 0.439892 0.325175 0.134394 0.123 Uiso 1 1 calc GR . . . .
C1 C 0.0377(14) 0.4130(12) -0.1181(11) 0.097(4) Uani 1 1 d . . . . .
H1A H 0.123178 0.452206 -0.094654 0.145 Uiso 1 1 calc GR . . . .
H1B H -0.011989 0.414784 -0.061949 0.145 Uiso 1 1 calc GR . . . .
H1C H -0.018632 0.444559 -0.183445 0.145 Uiso 1 1 calc GR . . . .
Cl6 Cl -0.2957(4) 0.0038(4) -0.2505(4) 0.1247(15) Uani 1 1 d . . . . .
Cl7 Cl -0.4226(5) 0.2053(4) -0.2789(4) 0.1277(14) Uani 1 1 d . . . . .
Cl5 Cl -0.4009(7) 0.0976(5) -0.0864(3) 0.1504(19) Uani 1 1 d . . . . .
C30 C -0.4220(10) 0.0830(10) -0.2202(7) 0.075(3) Uani 1 1 d . . . . .
H30 H -0.512845 0.049552 -0.250330 0.090 Uiso 1 1 calc R . . . .
Cl1 Cl -0.0158(5) 0.1591(3) 0.3467(3) 0.1211(13) Uani 1 1 d . . . . .
Cl3 Cl -0.2020(5) 0.1731(4) 0.1442(4) 0.160(2) Uani 1 1 d . . . . .
Cl2 Cl 0.0347(6) 0.3074(4) 0.1975(4) 0.156(2) Uani 1 1 d . . . . .
C29 C -0.0918(11) 0.2436(9) 0.2445(8) 0.076(3) Uani 1 1 d . . . . .
H29 H -0.145774 0.296771 0.273115 0.091 Uiso 1 1 calc R . . . .
Cl4 Cl -0.3228(2) 0.40671(19) 0.30198(17) 0.0649(6) 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
O2 C10 1.331(8) . ?
O2 C22 1.419(10) . ?
O1 C17 1.346(8) . ?
O1 C21 1.442(11) . ?
C8 C16 1.469(8) . ?
C8 C9 1.467(8) . ?
C8 C7 1.484(9) . ?
C16 C17 1.3900 . ?
C16 C15 1.3900 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C15 1.3900 . ?
C15 N1 1.392(7) . ?
N1 C14 1.368(7) . ?
N1 C23 1.433(8) . ?
C14 C13 1.3900 . ?
C14 C9 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.527(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl6 C30 1.750(11) . ?
Cl7 C30 1.742(13) . ?
Cl5 C30 1.699(10) . ?
C30 H30 1.0000 . ?
Cl1 C29 1.733(12) . ?
Cl3 C29 1.738(11) . ?
Cl2 C29 1.747(12) . ?
C29 H29 1.0000 . ?

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
C10 O2 C22 122.1(7) . . ?
C17 O1 C21 122.2(7) . . ?
C16 C8 C7 120.2(6) . . ?
C9 C8 C16 118.6(6) . . ?
C9 C8 C7 121.0(6) . . ?
C17 C16 C8 121.8(4) . . ?
C17 C16 C15 120.0 . . ?
C15 C16 C8 118.1(4) . . ?
O1 C17 C16 119.5(4) . . ?
O1 C17 C18 120.3(4) . . ?
C18 C17 C16 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C15 C20 H20 120.0 . . ?
C16 C15 N1 121.3(4) . . ?
C20 C15 C16 120.0 . . ?
C20 C15 N1 118.7(4) . . ?
C15 N1 C23 119.3(5) . . ?
C14 N1 C15 121.5(6) . . ?
C14 N1 C23 119.2(5) . . ?
N1 C14 C13 118.0(4) . . ?
N1 C14 C9 122.0(4) . . ?
C13 C14 C9 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
O2 C10 C11 120.6(4) . . ?
O2 C10 C9 119.4(4) . . ?
C9 C10 C11 120.0 . . ?
C14 C9 C8 118.1(4) . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 C14 120.0 . . ?
C24 C23 N1 120.2(4) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 N1 119.7(4) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.9(6) . . ?
C7 C2 C1 119.1(6) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C8 123.5(5) . . ?
C6 C7 C8 116.5(5) . . ?
C6 C7 C2 120.0 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Cl6 C30 H30 108.3 . . ?
Cl7 C30 Cl6 110.4(6) . . ?
Cl7 C30 H30 108.3 . . ?
Cl5 C30 Cl6 112.2(7) . . ?
Cl5 C30 Cl7 109.3(7) . . ?
Cl5 C30 H30 108.3 . . ?
Cl1 C29 Cl3 108.8(7) . . ?
Cl1 C29 Cl2 109.5(6) . . ?
Cl1 C29 H29 108.9 . . ?
Cl3 C29 Cl2 111.9(6) . . ?
Cl3 C29 H29 108.9 . . ?
Cl2 C29 H29 108.9 . . ?

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
O2 C10 C9 C8 -1.1(8) . . . . ?
O2 C10 C9 C14 179.4(7) . . . . ?
O1 C17 C18 C19 -174.5(7) . . . . ?
C8 C16 C17 O1 -9.6(8) . . . . ?
C8 C16 C17 C18 175.8(6) . . . . ?
C8 C16 C15 C20 -176.0(6) . . . . ?
C8 C16 C15 N1 6.0(7) . . . . ?
C16 C8 C9 C14 4.8(8) . . . . ?
C16 C8 C9 C10 -174.8(5) . . . . ?
C16 C8 C7 C2 94.3(7) . . . . ?
C16 C8 C7 C6 -85.0(7) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C15 N1 C14 -2.0(9) . . . . ?
C16 C15 N1 C23 176.8(5) . . . . ?
C17 C16 C15 C20 0.0 . . . . ?
C17 C16 C15 N1 -178.0(6) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C19 C20 C15 N1 178.1(6) . . . . ?
C20 C15 N1 C14 179.9(5) . . . . ?
C20 C15 N1 C23 -1.2(8) . . . . ?
C15 C16 C17 O1 174.6(7) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 N1 C14 C13 178.1(5) . . . . ?
C15 N1 C14 C9 -0.7(9) . . . . ?
C15 N1 C23 C24 92.3(7) . . . . ?
C15 N1 C23 C28 -86.0(7) . . . . ?
N1 C14 C13 C12 -178.8(6) . . . . ?
N1 C14 C9 C8 -0.8(7) . . . . ?
N1 C14 C9 C10 178.8(6) . . . . ?
N1 C23 C24 C25 -178.3(5) . . . . ?
N1 C23 C28 C27 178.3(5) . . . . ?
C14 N1 C23 C24 -88.9(6) . . . . ?
C14 N1 C23 C28 92.8(7) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C14 C9 C8 -179.6(6) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C12 C11 C10 O2 -179.4(7) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 179.5(6) . . . . ?
C11 C10 C9 C14 0.0 . . . . ?
C9 C8 C16 C17 176.8(5) . . . . ?
C9 C8 C16 C15 -7.3(9) . . . . ?
C9 C8 C7 C2 -91.1(7) . . . . ?
C9 C8 C7 C6 89.7(7) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C23 N1 C14 C13 -0.8(8) . . . . ?
C23 N1 C14 C9 -179.6(5) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C8 -179.2(6) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 179.3(5) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C7 C8 C16 C17 -8.4(9) . . . . ?
C7 C8 C16 C15 167.5(5) . . . . ?
C7 C8 C9 C14 -170.0(5) . . . . ?
C7 C8 C9 C10 10.5(9) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C22 O2 C10 C11 -3.0(12) . . . . ?
C22 O2 C10 C9 177.7(9) . . . . ?
C21 O1 C17 C16 176.2(8) . . . . ?
C21 O1 C17 C18 -9.3(12) . . . . ?
C1 C2 C3 C4 -178.9(8) . . . . ?
C1 C2 C7 C8 -0.3(9) . . . . ?
C1 C2 C7 C6 178.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.05(17)
2 -0.05(17)

####################################################################### 
# 
# 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_kar4FACRARO
_database_code_depnum_ccdc_archive 'CCDC 1947863'
loop_
_audit_author_name
_audit_author_address
'KARAN CHHETRI'
;Sikkim University
India
;
_audit_update_record             
;
2019-08-18 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_audit_creation_date             2019-07-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C27 H22 F N O2'
_chemical_formula_sum            'C27 H22 F N O2'
_chemical_formula_weight         411.48
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'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'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'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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                   8.2718(8)
_cell_length_b                   10.4182(9)
_cell_length_c                   13.1630(11)
_cell_angle_alpha                113.112(8)
_cell_angle_beta                 93.907(7)
_cell_angle_gamma                91.575(8)
_cell_volume                     1039.07(17)
_cell_formula_units_Z            2
_exptl_absorpt_coefficient_mu    0.716
_exptl_crystal_density_diffrn    1.3151
_exptl_crystal_F_000             433.4033
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6200
_diffrn_reflns_theta_full        71.7205
_diffrn_reflns_theta_max         71.72
_diffrn_reflns_theta_min         3.66
_diffrn_measured_fraction_theta_full 0.9491
_diffrn_measured_fraction_theta_max 0.9491
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2688
_reflns_number_total             3863
_reflns_threshold_expression     I>=2u(I)
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.3377
_refine_diff_density_min         -0.3657
_refine_diff_density_rms         0.0867
_refine_ls_d_res_high            0.8119
_refine_ls_d_res_low             12.0618
_refine_ls_goodness_of_fit_ref   1.0727
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0926
_refine_ls_restrained_S_all      1.0727
_refine_ls_shift/su_max          1.3254
_refine_ls_shift/su_mean         0.3571
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1711P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2934
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
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
F1aa F 0.3730(3) 0.8948(2) 0.46148(19) 0.0839(8) Uani 1.000000 .
O0aa O -0.2887(3) 0.4399(3) 0.30501(19) 0.0649(7) Uani 1.000000 .
O2aa O 0.1560(3) 0.2577(2) 0.41865(18) 0.0635(7) Uani 1.000000 .
N9ba N 0.1111(3) 0.2471(3) 0.05539(19) 0.0491(6) Uani 1.000000 .
C0aa C 0.2343(4) 0.2851(4) -0.0936(3) 0.0616(8) Uani 1.000000 .
H0aa H 0.2562(4) 0.3786(4) -0.0468(3) 0.0739(10) Uiso 1.000000 R
C0ba C 0.1354(4) 0.5931(3) 0.2632(3) 0.0575(8) Uani 1.000000 .
H0ba H 0.0905(4) 0.5601(3) 0.1901(3) 0.0690(10) Uiso 1.000000 R
C0ca C 0.2250(5) 0.7217(4) 0.3090(3) 0.0682(10) Uani 1.000000 .
H0ca H 0.2441(5) 0.7729(4) 0.2664(3) 0.0818(12) Uiso 1.000000 R
C1aa C 0.1584(4) 0.1949(3) -0.0565(2) 0.0488(7) Uani 1.000000 .
C1ba C -0.1580(4) 0.2812(4) -0.0170(3) 0.0612(8) Uani 1.000000 .
H1ba H -0.1263(4) 0.2474(4) -0.0888(3) 0.0734(10) Uiso 1.000000 R
C1ca C 0.1252(5) 0.0567(4) -0.1267(3) 0.0702(10) Uani 1.000000 .
H1ca H 0.0734(5) -0.0043(4) -0.1017(3) 0.0843(12) Uiso 1.000000 R
C2aa C 0.1466(3) 0.2573(3) 0.2413(2) 0.0419(6) Uani 1.000000 .
C2ba C 0.2833(4) 0.7698(3) 0.4171(3) 0.0568(8) Uani 1.000000 .
C2ca C 0.1688(5) 0.0089(4) -0.2342(3) 0.0790(11) Uani 1.000000 .
H2ca H 0.1456(5) -0.0843(4) -0.2815(3) 0.0948(14) Uiso 1.000000 R
C3aa C -0.4512(4) 0.4682(5) 0.3280(3) 0.0740(11) Uani 1.000000 .
H3aa H -0.5187(7) 0.3834(7) 0.293(2) 0.1110(16) Uiso 1.000000 GR
H3ab H -0.4584(8) 0.505(3) 0.4067(4) 0.1110(16) Uiso 1.000000 GR
H3ac H -0.4871(12) 0.535(2) 0.299(2) 0.1110(16) Uiso 1.000000 GR
C3ba C 0.1749(4) 0.5696(3) 0.4360(2) 0.0498(7) Uani 1.000000 .
H3ba H 0.1575(4) 0.5195(3) 0.4797(2) 0.0597(8) Uiso 1.000000 R
C3ca C 0.2453(6) 0.0972(5) -0.2713(3) 0.0771(11) Uani 1.000000 .
H3ca H 0.2756(6) 0.0645(5) -0.3435(3) 0.0925(13) Uiso 1.000000 R
C4aa C 0.1925(6) 0.1935(5) 0.4932(3) 0.0816(12) Uani 1.000000 .
H4aa H 0.158(4) 0.0961(9) 0.4588(11) 0.1224(18) Uiso 1.000000 GR
H4ab H 0.3074(8) 0.203(3) 0.513(2) 0.1224(18) Uiso 1.000000 GR
H4ac H 0.137(3) 0.237(2) 0.5587(13) 0.1224(18) Uiso 1.000000 GR
C4ba C 0.3180(4) 0.1126(3) 0.1054(3) 0.0593(8) Uani 1.000000 .
H4ba H 0.3545(4) 0.0822(3) 0.0349(3) 0.0712(10) Uiso 1.000000 R
C4ca C 0.2777(5) 0.2355(5) -0.2013(3) 0.0784(11) Uani 1.000000 .
H4ca H 0.3294(5) 0.2960(5) -0.2268(3) 0.0941(13) Uiso 1.000000 R
C5aa C 0.0237(3) 0.3694(3) 0.2764(2) 0.0414(6) Uani 1.000000 .
H5aa H -0.0355(3) 0.3579(3) 0.3346(2) 0.0496(7) Uiso 1.000000 R
C5ba C 0.3343(4) 0.1096(3) 0.2878(3) 0.0602(8) Uani 1.000000 .
H5ba H 0.3786(4) 0.0749(3) 0.3381(3) 0.0722(10) Uiso 1.000000 R
C5ca C 0.2146(4) 0.2056(3) 0.3169(2) 0.0495(7) Uani 1.000000 .
C6aa C 0.1130(3) 0.5145(3) 0.3254(2) 0.0425(6) Uani 1.000000 .
C6ba C -0.3142(4) 0.3206(4) 0.0026(3) 0.0653(9) Uani 1.000000 .
H6ba H -0.3872(4) 0.3117(4) -0.0571(3) 0.0784(11) Uiso 1.000000 R
C6ca C 0.1932(3) 0.2054(3) 0.1339(2) 0.0459(7) Uani 1.000000 .
C7aa C -0.0478(3) 0.2924(3) 0.0713(2) 0.0460(7) Uani 1.000000 .
C7ba C 0.3860(4) 0.0668(4) 0.1824(3) 0.0652(9) Uani 1.000000 .
H7ba H 0.4690(4) 0.0055(4) 0.1632(3) 0.0783(11) Uiso 1.000000 R
C8aa C 0.2623(4) 0.6983(3) 0.4823(2) 0.0547(8) Uani 1.000000 .
H8aa H 0.3052(4) 0.7342(3) 0.5559(2) 0.0656(9) Uiso 1.000000 R
C8ba C -0.3658(4) 0.3726(4) 0.1078(3) 0.0612(9) Uani 1.000000 .
H8ba H -0.4722(4) 0.3977(4) 0.1192(3) 0.0735(10) Uiso 1.000000 R
C9aa C -0.2558(3) 0.3869(3) 0.1963(2) 0.0491(7) Uani 1.000000 .
C9ba C -0.0953(3) 0.3483(3) 0.1800(2) 0.0427(6) Uani 1.000000 .


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
F1aa C2ba 1.370(3) . ?
O0aa C3aa 1.412(4) . ?
O0aa C9aa 1.367(4) . ?
O2aa C4aa 1.410(4) . ?
O2aa C5ca 1.362(4) . ?
N9ba C1aa 1.442(3) . ?
N9ba C6ca 1.411(4) . ?
N9ba C7aa 1.410(4) . ?
C0aa C1aa 1.374(4) . ?
C0aa C4ca 1.382(5) . ?
C0ba C0ca 1.399(4) . ?
C0ba C6aa 1.384(4) . ?
C0ca C2ba 1.357(5) . ?
C1aa C1ca 1.379(4) . ?
C1ba C6ba 1.377(5) . ?
C1ba C7aa 1.393(4) . ?
C1ca C2ca 1.381(5) . ?
C2aa C5aa 1.522(4) . ?
C2aa C5ca 1.399(4) . ?
C2aa C6ca 1.387(4) . ?
C2ba C8aa 1.356(4) . ?
C2ca C3ca 1.359(6) . ?
C3ba C6aa 1.392(4) . ?
C3ba C8aa 1.393(4) . ?
C3ca C4ca 1.378(6) . ?
C4ba C6ca 1.401(4) . ?
C4ba C7ba 1.375(5) . ?
C5aa C6aa 1.535(3) . ?
C5aa C9ba 1.493(4) . ?
C5ba C5ca 1.391(4) . ?
C5ba C7ba 1.382(5) . ?
C6ba C8ba 1.377(5) . ?
C7aa C9ba 1.405(4) . ?
C8ba C9aa 1.385(4) . ?
C9aa C9ba 1.404(4) . ?

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
C9aa O0aa C3aa 117.5(3) . . ?
C5ca O2aa C4aa 119.3(3) . . ?
C6ca N9ba C1aa 119.3(2) . . ?
C7aa N9ba C1aa 117.0(2) . . ?
C7aa N9ba C6ca 119.5(2) . . ?
C4ca C0aa C1aa 119.3(3) . . ?
C6aa C0ba C0ca 120.7(3) . . ?
C2ba C0ca C0ba 118.3(3) . . ?
C0aa C1aa N9ba 119.3(3) . . ?
C1ca C1aa N9ba 120.7(3) . . ?
C1ca C1aa C0aa 120.0(3) . . ?
C7aa C1ba C6ba 119.7(3) . . ?
C2ca C1ca C1aa 120.0(3) . . ?
C5ca C2aa C5aa 120.5(2) . . ?
C6ca C2aa C5aa 120.4(2) . . ?
C6ca C2aa C5ca 119.1(3) . . ?
C0ca C2ba F1aa 118.3(3) . . ?
C8aa C2ba F1aa 118.3(3) . . ?
C8aa C2ba C0ca 123.4(3) . . ?
C3ca C2ca C1ca 120.3(3) . . ?
C8aa C3ba C6aa 121.0(3) . . ?
C4ca C3ca C2ca 119.6(3) . . ?
C7ba C4ba C6ca 119.4(3) . . ?
C3ca C4ca C0aa 120.7(3) . . ?
C6aa C5aa C2aa 109.6(2) . . ?
C9ba C5aa C2aa 109.2(2) . . ?
C9ba C5aa C6aa 113.6(2) . . ?
C7ba C5ba C5ca 118.5(3) . . ?
C2aa C5ca O2aa 115.0(3) . . ?
C5ba C5ca O2aa 124.0(3) . . ?
C5ba C5ca C2aa 121.0(3) . . ?
C3ba C6aa C0ba 118.4(3) . . ?
C5aa C6aa C0ba 122.3(2) . . ?
C5aa C6aa C3ba 119.3(2) . . ?
C8ba C6ba C1ba 122.1(3) . . ?
C2aa C6ca N9ba 118.4(2) . . ?
C4ba C6ca N9ba 121.6(3) . . ?
C4ba C6ca C2aa 120.0(3) . . ?
C1ba C7aa N9ba 122.0(3) . . ?
C9ba C7aa N9ba 118.2(2) . . ?
C9ba C7aa C1ba 119.7(3) . . ?
C5ba C7ba C4ba 121.8(3) . . ?
C3ba C8aa C2ba 118.1(3) . . ?
C9aa C8ba C6ba 118.6(3) . . ?
C8ba C9aa O0aa 125.0(3) . . ?
C9ba C9aa O0aa 113.8(3) . . ?
C9ba C9aa C8ba 121.2(3) . . ?
C7aa C9ba C5aa 120.6(2) . . ?
C9aa C9ba C5aa 120.6(2) . . ?
C9aa C9ba C7aa 118.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
