# 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_199
_database_code_depnum_ccdc_archive 'CCDC 2130473'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H19 Cl N2 O3'
_chemical_formula_sum            'C27 H19 Cl N2 O3'
_chemical_formula_weight         454.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7534(3)
_cell_length_b                   13.7503(4)
_cell_length_c                   13.8861(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.298(3)
_cell_angle_gamma                90
_cell_volume                     2200.68(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4495
_cell_measurement_temperature    292.99(10)
_cell_measurement_theta_max      73.4000
_cell_measurement_theta_min      4.5410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8758
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.639
_diffrn_reflns_theta_min         3.835
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  57.00   1.00    1.00    --   40.73  38.00  90.00   33
  2  ω     89.00 115.00   1.00    1.00    --   40.73  38.00  90.00   26
  3  ω     86.00 168.00   1.00    1.50    --  106.95  77.00 150.00   82
  4  ω    118.00 150.00   1.00    1.50    --  106.95 125.00  60.00   32
  5  ω     81.00 158.00   1.00    1.50    --  106.95  45.00  90.00   77
  6  ω     48.00 125.00   1.00    1.50    --  106.95 -61.00 -60.00   77
  7  ω     41.00 108.00   1.00    1.50    --  106.95 -61.00  60.00   67
  8  ω     58.00  92.00   1.00    1.00    --   40.73-125.00 120.00   34
  9  ω     31.00 108.00   1.00    1.50    --  106.95 -95.00-120.00   77
 10  ω    -68.00  32.00   1.00    1.00    --  -40.73  57.00 150.00  100
 11  ω    -93.00  -6.00   1.00    1.00    --  -40.73 125.00-120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0043646000
_diffrn_orient_matrix_UB_12      0.0907619000
_diffrn_orient_matrix_UB_13      -0.0641844000
_diffrn_orient_matrix_UB_21      0.1322938000
_diffrn_orient_matrix_UB_22      -0.0121720000
_diffrn_orient_matrix_UB_23      0.0111224000
_diffrn_orient_matrix_UB_31      -0.0191074000
_diffrn_orient_matrix_UB_32      -0.0644296000
_diffrn_orient_matrix_UB_33      -0.0924994000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3567
_reflns_number_total             4315
_reflns_odcompleteness_completeness 99.95
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.038
_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)+(0.0755P)²+0.3822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1427
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
Cl1 Cl -0.12077(5) 0.55575(5) 0.30423(5) 0.0761(2) Uani 1 1 d . . . . .
O1 O 0.54110(13) 0.84672(9) 0.60186(10) 0.0510(3) Uani 1 1 d . . . . .
O2 O 0.35041(15) 0.89437(11) 0.50712(13) 0.0665(4) Uani 1 1 d . . . . .
H2 H 0.412573 0.886656 0.545123 0.100 Uiso 1 1 calc R U . . .
O3 O 0.38222(14) 0.44042(10) 0.58710(13) 0.0655(4) Uani 1 1 d . . . . .
N1 N 0.63725(13) 0.67282(11) 0.85869(11) 0.0441(4) Uani 1 1 d . . . . .
N2 N 0.50857(13) 0.75413(10) 0.61342(10) 0.0412(3) Uani 1 1 d . . . . .
C1 C 0.50111(15) 0.60768(13) 0.68496(13) 0.0409(4) Uani 1 1 d . . . . .
C2 C 0.52815(17) 0.54557(13) 0.76651(15) 0.0480(4) Uani 1 1 d . . . . .
H2A H 0.500269 0.482113 0.763177 0.058 Uiso 1 1 calc R U . . .
C3 C 0.59575(18) 0.57979(14) 0.85039(14) 0.0491(4) Uani 1 1 d . . . . .
H3 H 0.614442 0.538355 0.904102 0.059 Uiso 1 1 calc R U . . .
C4 C 0.61403(15) 0.73537(13) 0.78346(13) 0.0421(4) Uani 1 1 d . . . . .
H4 H 0.642015 0.798794 0.789517 0.051 Uiso 1 1 calc R U . . .
C5 C 0.54788(15) 0.70283(12) 0.69763(12) 0.0392(4) Uani 1 1 d . . . . .
C6 C 0.43753(15) 0.69817(13) 0.54732(12) 0.0395(4) Uani 1 1 d . . . . .
C7 C 0.42865(15) 0.60512(13) 0.59057(13) 0.0406(4) Uani 1 1 d . . . . .
C8 C 0.35400(16) 0.52205(13) 0.55586(14) 0.0448(4) Uani 1 1 d . . . . .
C9 C 0.23895(16) 0.53499(13) 0.48892(13) 0.0428(4) Uani 1 1 d . . . . .
C10 C 0.1947(2) 0.46021(15) 0.42570(16) 0.0558(5) Uani 1 1 d . . . . .
H10 H 0.239585 0.405119 0.422121 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0849(2) 0.46618(16) 0.36783(16) 0.0617(6) Uani 1 1 d . . . . .
H11 H 0.056187 0.415986 0.325035 0.074 Uiso 1 1 calc R U . . .
C12 C 0.01868(18) 0.54762(16) 0.37456(14) 0.0515(5) Uani 1 1 d . . . . .
C13 C 0.05961(16) 0.62274(15) 0.43666(14) 0.0495(4) Uani 1 1 d . . . . .
H13 H 0.013658 0.677061 0.440734 0.059 Uiso 1 1 calc R U . . .
C14 C 0.17072(15) 0.61657(14) 0.49341(13) 0.0436(4) Uani 1 1 d . . . . .
H14 H 0.199685 0.667702 0.534878 0.052 Uiso 1 1 calc R U . . .
C15 C 0.37025(17) 0.66989(17) 0.36951(13) 0.0511(5) Uani 1 1 d . . . . .
H15 H 0.402141 0.607852 0.378145 0.061 Uiso 1 1 calc R U . . .
C16 C 0.3096(2) 0.6971(2) 0.27845(15) 0.0670(7) Uani 1 1 d . . . . .
H16 H 0.300755 0.653986 0.225905 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2619(2) 0.7891(2) 0.26598(17) 0.0756(8) Uani 1 1 d . . . . .
H17 H 0.217728 0.806819 0.205427 0.091 Uiso 1 1 calc R U . . .
C18 C 0.2790(2) 0.8545(2) 0.34178(18) 0.0686(6) Uani 1 1 d . . . . .
H18 H 0.249167 0.917098 0.331168 0.082 Uiso 1 1 calc R U . . .
C19 C 0.34030(17) 0.82877(15) 0.43454(15) 0.0519(5) Uani 1 1 d . . . . .
C20 C 0.38479(15) 0.73382(14) 0.44922(13) 0.0430(4) Uani 1 1 d . . . . .
C21 C 0.70603(17) 0.70590(15) 0.95331(13) 0.0504(5) Uani 1 1 d . . . . .
H21A H 0.669879 0.682129 1.005839 0.060 Uiso 1 1 calc R U . . .
H21B H 0.704453 0.776395 0.955146 0.060 Uiso 1 1 calc R U . . .
C22 C 0.83034(17) 0.67267(14) 0.97198(14) 0.0483(4) Uani 1 1 d . . . . .
C23 C 0.8927(2) 0.67710(19) 1.06723(17) 0.0667(6) Uani 1 1 d . . . . .
H23 H 0.856601 0.697543 1.117588 0.080 Uiso 1 1 calc R U . . .
C24 C 1.0093(2) 0.6511(2) 1.0880(2) 0.0866(9) Uani 1 1 d . . . . .
H24 H 1.050601 0.654319 1.152330 0.104 Uiso 1 1 calc R U . . .
C25 C 1.0634(2) 0.6211(2) 1.0153(3) 0.0869(9) Uani 1 1 d . . . . .
H25 H 1.141651 0.604778 1.029415 0.104 Uiso 1 1 calc R U . . .
C26 C 1.0019(2) 0.6151(2) 0.9213(2) 0.0812(8) Uani 1 1 d . . . . .
H26 H 1.038477 0.593360 0.871643 0.097 Uiso 1 1 calc R U . . .
C27 C 0.8859(2) 0.64108(18) 0.89879(18) 0.0638(6) Uani 1 1 d . . . . .
H27 H 0.845300 0.637212 0.834305 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C12 1.739(2) . ?
O1 N2 1.3479(19) . ?
O2 H2 0.8200 . ?
O2 C19 1.340(3) . ?
O3 C8 1.225(2) . ?
N1 C3 1.366(2) . ?
N1 C4 1.339(2) . ?
N1 C21 1.473(2) . ?
N2 C5 1.366(2) . ?
N2 C6 1.353(2) . ?
C1 C2 1.404(3) . ?
C1 C5 1.417(2) . ?
C1 C7 1.417(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.359(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.365(2) . ?
C6 C7 1.426(2) . ?
C6 C20 1.466(2) . ?
C7 C8 1.463(2) . ?
C8 C9 1.494(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.387(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C12 C13 1.371(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.376(3) . ?
C15 C20 1.398(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(3) . ?
C19 C20 1.406(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.504(3) . ?
C22 C23 1.382(3) . ?
C22 C27 1.381(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(3) . ?
C27 H27 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
C19 O2 H2 109.5 . . ?
C3 N1 C21 119.26(16) . . ?
C4 N1 C3 121.39(16) . . ?
C4 N1 C21 119.32(16) . . ?
O1 N2 C5 122.23(14) . . ?
O1 N2 C6 127.45(14) . . ?
C6 N2 C5 110.31(14) . . ?
C2 C1 C5 116.14(16) . . ?
C2 C1 C7 136.97(17) . . ?
C5 C1 C7 106.63(15) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 C1 118.85(17) . . ?
C3 C2 H2A 120.6 . . ?
N1 C3 H3 118.8 . . ?
C2 C3 N1 122.39(17) . . ?
C2 C3 H3 118.8 . . ?
N1 C4 H4 121.2 . . ?
N1 C4 C5 117.69(17) . . ?
C5 C4 H4 121.2 . . ?
N2 C5 C1 108.22(15) . . ?
C4 C5 N2 128.13(16) . . ?
C4 C5 C1 123.51(16) . . ?
N2 C6 C7 108.12(15) . . ?
N2 C6 C20 122.17(16) . . ?
C7 C6 C20 129.71(16) . . ?
C1 C7 C6 106.68(15) . . ?
C1 C7 C8 122.49(16) . . ?
C6 C7 C8 130.57(16) . . ?
O3 C8 C7 119.68(17) . . ?
O3 C8 C9 118.59(17) . . ?
C7 C8 C9 121.55(16) . . ?
C10 C9 C8 119.18(17) . . ?
C10 C9 C14 118.68(18) . . ?
C14 C9 C8 121.94(16) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.97(19) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 Cl1 119.80(16) . . ?
C13 C12 Cl1 118.74(17) . . ?
C13 C12 C11 121.46(19) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.07(19) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 120.74(18) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C20 121.2(2) . . ?
C20 C15 H15 119.4 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
O2 C19 C18 118.5(2) . . ?
O2 C19 C20 122.69(18) . . ?
C18 C19 C20 118.7(2) . . ?
C15 C20 C6 119.30(17) . . ?
C15 C20 C19 119.00(18) . . ?
C19 C20 C6 121.51(17) . . ?
N1 C21 H21A 108.8 . . ?
N1 C21 H21B 108.8 . . ?
N1 C21 C22 113.87(16) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C23 C22 C21 117.83(19) . . ?
C27 C22 C21 123.50(18) . . ?
C27 C22 C23 118.6(2) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 120.1(2) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?

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
Cl1 C12 C13 C14 179.71(15) . . . . ?
O1 N2 C5 C1 -177.94(15) . . . . ?
O1 N2 C5 C4 6.3(3) . . . . ?
O1 N2 C6 C7 179.31(16) . . . . ?
O1 N2 C6 C20 0.3(3) . . . . ?
O2 C19 C20 C6 4.8(3) . . . . ?
O2 C19 C20 C15 179.87(18) . . . . ?
O3 C8 C9 C10 -32.5(3) . . . . ?
O3 C8 C9 C14 142.4(2) . . . . ?
N1 C4 C5 N2 176.50(16) . . . . ?
N1 C4 C5 C1 1.3(3) . . . . ?
N1 C21 C22 C23 -163.05(19) . . . . ?
N1 C21 C22 C27 19.0(3) . . . . ?
N2 C6 C7 C1 -1.76(19) . . . . ?
N2 C6 C7 C8 172.33(17) . . . . ?
N2 C6 C20 C15 144.08(18) . . . . ?
N2 C6 C20 C19 -40.9(3) . . . . ?
C1 C2 C3 N1 0.8(3) . . . . ?
C1 C7 C8 O3 -28.7(3) . . . . ?
C1 C7 C8 C9 146.36(18) . . . . ?
C2 C1 C5 N2 -177.12(15) . . . . ?
C2 C1 C5 C4 -1.1(3) . . . . ?
C2 C1 C7 C6 175.9(2) . . . . ?
C2 C1 C7 C8 1.2(3) . . . . ?
C3 N1 C4 C5 -0.4(3) . . . . ?
C3 N1 C21 C22 79.2(2) . . . . ?
C4 N1 C3 C2 -0.6(3) . . . . ?
C4 N1 C21 C22 -102.6(2) . . . . ?
C5 N2 C6 C7 0.53(19) . . . . ?
C5 N2 C6 C20 -178.52(15) . . . . ?
C5 C1 C2 C3 0.0(3) . . . . ?
C5 C1 C7 C6 2.26(19) . . . . ?
C5 C1 C7 C8 -172.41(16) . . . . ?
C6 N2 C5 C1 0.92(19) . . . . ?
C6 N2 C5 C4 -174.87(17) . . . . ?
C6 C7 C8 O3 158.0(2) . . . . ?
C6 C7 C8 C9 -26.9(3) . . . . ?
C7 C1 C2 C3 -173.1(2) . . . . ?
C7 C1 C5 N2 -1.99(19) . . . . ?
C7 C1 C5 C4 174.04(16) . . . . ?
C7 C6 C20 C15 -34.7(3) . . . . ?
C7 C6 C20 C19 140.3(2) . . . . ?
C7 C8 C9 C10 152.40(19) . . . . ?
C7 C8 C9 C14 -32.8(3) . . . . ?
C8 C9 C10 C11 175.1(2) . . . . ?
C8 C9 C14 C13 -174.03(17) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
C10 C11 C12 Cl1 -178.78(18) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C9 -1.1(3) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C15 C16 C17 C18 3.0(3) . . . . ?
C16 C15 C20 C6 172.59(18) . . . . ?
C16 C15 C20 C19 -2.5(3) . . . . ?
C16 C17 C18 C19 -2.9(4) . . . . ?
C17 C18 C19 O2 -177.3(2) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C6 -172.39(18) . . . . ?
C18 C19 C20 C15 2.6(3) . . . . ?
C20 C6 C7 C1 177.20(16) . . . . ?
C20 C6 C7 C8 -8.7(3) . . . . ?
C20 C15 C16 C17 -0.3(3) . . . . ?
C21 N1 C3 C2 177.49(18) . . . . ?
C21 N1 C4 C5 -178.54(16) . . . . ?
C21 C22 C23 C24 -177.3(2) . . . . ?
C21 C22 C27 C26 177.5(2) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C22 C27 C26 -0.4(4) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C24 C25 C26 C27 1.3(5) . . . . ?
C25 C26 C27 C22 -0.6(4) . . . . ?
C27 C22 C23 C24 0.7(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 1.974
_oxdiff_exptl_absorpt_empirical_full_min 0.551
####################################################################### 
# 
# 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_mo_1220_7_0m
_database_code_depnum_ccdc_archive 'CCDC 2130474'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_audit_creation_date             2021-12-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18 I2 N2 O3, C H Cl3'
_chemical_formula_sum            'C28 H19 Cl3 I2 N2 O3'
_chemical_formula_weight         791.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8911(5)
_cell_length_b                   11.6189(5)
_cell_length_c                   12.7499(7)
_cell_angle_alpha                94.433(2)
_cell_angle_beta                 101.832(2)
_cell_angle_gamma                98.841(2)
_cell_volume                     1408.10(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4503
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0752 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.3913.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34449
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.475
_diffrn_reflns_theta_min         2.136
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4348
_reflns_number_total             5812
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.073
_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)+(0.0289P)²+1.9891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0900
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C011(H011)
2.b Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C012(H012)
2.d Idealised tetrahedral OH refined as rotating group:
 O007(H007)
;
_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
I001 I 0.39083(4) 0.89888(3) 0.14483(3) 0.03857(11) Uani 1 1 d . . . . .
I002 I 0.48166(4) 0.81591(3) 0.60906(3) 0.03913(11) Uani 1 1 d . . . . .
Cl00 Cl 0.25463(19) 0.17077(13) 0.12944(12) 0.0541(4) Uani 1 1 d . . . . .
Cl1 Cl 0.24633(18) 0.09507(15) -0.09208(14) 0.0596(4) Uani 1 1 d . . . . .
Cl Cl 0.00432(18) 0.16994(17) -0.03393(16) 0.0661(5) Uani 1 1 d . . . . .
O006 O 0.8310(4) 0.5709(3) 0.4598(3) 0.0357(8) Uani 1 1 d . . . . .
O007 O 0.6204(4) 0.6174(3) 0.5185(3) 0.0346(8) Uani 1 1 d . . . . .
H007 H 0.700079 0.603596 0.514292 0.052 Uiso 1 1 calc R U . . .
O008 O 0.4646(4) 0.3749(3) 0.0365(3) 0.0360(8) Uani 1 1 d . . . . .
N009 N 0.7582(4) 0.5109(3) 0.3655(3) 0.0292(9) Uani 1 1 d . . . . .
N00A N 0.9194(4) 0.2619(3) 0.2990(3) 0.0325(9) Uani 1 1 d . . . . .
C00B C 0.5003(5) 0.7672(4) 0.4523(4) 0.0315(11) Uani 1 1 d . . . . .
C00C C 0.5835(5) 0.6422(4) 0.3289(4) 0.0296(11) Uani 1 1 d . . . . .
C00D C 0.9974(5) 0.0724(4) 0.3418(4) 0.0312(11) Uani 1 1 d . . . . .
C00E C 0.4659(5) 0.7978(4) 0.2668(4) 0.0323(11) Uani 1 1 d . . . . .
C00F C 0.5322(5) 0.7061(4) 0.2452(4) 0.0295(11) Uani 1 1 d . . . . .
H00F H 0.543263 0.686069 0.174102 0.035 Uiso 1 1 calc R U . . .
C00G C 0.6993(5) 0.3757(4) 0.2198(4) 0.0317(11) Uani 1 1 d . . . . .
C00H C 0.4703(5) 0.4314(4) 0.1237(4) 0.0305(11) Uani 1 1 d . . . . .
C00I C 0.5698(5) 0.6734(4) 0.4346(4) 0.0309(11) Uani 1 1 d . . . . .
C00J C 0.5989(5) 0.4515(4) 0.2091(4) 0.0297(11) Uani 1 1 d . . . . .
C00K C 0.3439(5) 0.4759(4) 0.1452(4) 0.0312(11) Uani 1 1 d . . . . .
C00L C 0.7945(5) 0.4126(4) 0.3184(4) 0.0293(11) Uani 1 1 d . . . . .
C00M C 1.0855(6) -0.0034(5) 0.3160(4) 0.0373(12) Uani 1 1 d . . . . .
H00M H 1.166865 0.026287 0.291238 0.045 Uiso 1 1 calc R U . . .
C00N C 0.6417(5) 0.5365(4) 0.3013(4) 0.0305(11) Uani 1 1 d . . . . .
C00O C 0.9040(5) 0.3571(4) 0.3596(4) 0.0316(11) Uani 1 1 d . . . . .
H00O H 0.965474 0.384585 0.427486 0.038 Uiso 1 1 calc R U . . .
C00P C 0.8793(6) 0.0273(5) 0.3777(4) 0.0357(12) Uani 1 1 d . . . . .
H00P H 0.819510 0.078331 0.396498 0.043 Uiso 1 1 calc R U . . .
C00Q C 0.8293(6) 0.2212(4) 0.2015(4) 0.0367(12) Uani 1 1 d . . . . .
H00Q H 0.843355 0.153129 0.161829 0.044 Uiso 1 1 calc R U . . .
C00R C 0.7205(6) 0.2750(4) 0.1598(4) 0.0338(12) Uani 1 1 d . . . . .
H00R H 0.660188 0.245589 0.091839 0.041 Uiso 1 1 calc R U . . .
C00S C 0.4474(5) 0.8283(4) 0.3694(4) 0.0336(12) Uani 1 1 d . . . . .
H00S H 0.398894 0.890507 0.382505 0.040 Uiso 1 1 calc R U . . .
C00T C 0.3067(6) 0.4698(4) 0.2449(5) 0.0385(13) Uani 1 1 d . . . . .
H00T H 0.361374 0.435244 0.300127 0.046 Uiso 1 1 calc R U . . .
C00U C 1.0404(5) 0.2024(4) 0.3381(5) 0.0370(12) Uani 1 1 d . . . . .
H00A H 1.089697 0.239362 0.411270 0.044 Uiso 1 1 calc R U . . .
H00B H 1.107043 0.214239 0.290040 0.044 Uiso 1 1 calc R U . . .
C00V C 0.2608(6) 0.5236(4) 0.0633(4) 0.0380(12) Uani 1 1 d . . . . .
H00V H 0.282724 0.524727 -0.005779 0.046 Uiso 1 1 calc R U . . .
C00W C 1.0547(6) -0.1210(5) 0.3264(5) 0.0415(13) Uani 1 1 d . . . . .
H00W H 1.115806 -0.171874 0.309634 0.050 Uiso 1 1 calc R U . . .
C00X C 0.9349(6) -0.1661(5) 0.3613(5) 0.0418(14) Uani 1 1 d . . . . .
H00X H 0.913374 -0.247465 0.367776 0.050 Uiso 1 1 calc R U . . .
C00Y C 0.1101(6) 0.5636(5) 0.1828(5) 0.0466(14) Uani 1 1 d . . . . .
H00Y H 0.030319 0.594035 0.195348 0.056 Uiso 1 1 calc R U . . .
C00Z C 0.1893(6) 0.5143(5) 0.2635(5) 0.0413(13) Uani 1 1 d . . . . .
H00Z H 0.164194 0.510553 0.331302 0.050 Uiso 1 1 calc R U . . .
C010 C 0.8474(6) -0.0908(5) 0.3864(4) 0.0396(13) Uani 1 1 d . . . . .
H010 H 0.765016 -0.120702 0.409841 0.048 Uiso 1 1 calc R U . . .
C011 C 0.1886(6) 0.1918(5) -0.0054(5) 0.0421(13) Uani 1 1 d . . . . .
H011 H 0.224938 0.274078 -0.016686 0.051 Uiso 1 1 calc R U . . .
C012 C 0.1457(6) 0.5693(5) 0.0837(5) 0.0473(15) Uani 1 1 d . . . . .
H012 H 0.091043 0.604650 0.029178 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 C00E 2.104(5) . ?
I002 C00B 2.087(5) . ?
Cl00 C011 1.759(6) . ?
Cl1 C011 1.753(6) . ?
Cl C011 1.758(6) . ?
O006 N009 1.346(5) . ?
O007 H007 0.8400 . ?
O007 C00I 1.343(5) . ?
O008 C00H 1.232(6) . ?
N009 C00L 1.379(6) . ?
N009 C00N 1.357(6) . ?
N00A C00O 1.346(6) . ?
N00A C00Q 1.374(6) . ?
N00A C00U 1.490(6) . ?
C00B C00I 1.402(7) . ?
C00B C00S 1.378(7) . ?
C00C C00F 1.401(7) . ?
C00C C00I 1.407(7) . ?
C00C C00N 1.483(7) . ?
C00D C00M 1.397(7) . ?
C00D C00P 1.385(7) . ?
C00D C00U 1.512(7) . ?
C00E C00F 1.373(7) . ?
C00E C00S 1.384(7) . ?
C00F H00F 0.9500 . ?
C00G C00J 1.419(7) . ?
C00G C00L 1.400(7) . ?
C00G C00R 1.414(7) . ?
C00H C00J 1.470(7) . ?
C00H C00K 1.491(7) . ?
C00J C00N 1.422(7) . ?
C00K C00T 1.398(7) . ?
C00K C00V 1.397(7) . ?
C00L C00O 1.378(6) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.376(7) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C010 1.378(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.362(7) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.396(8) . ?
C00U H00A 0.9900 . ?
C00U H00B 0.9900 . ?
C00V H00V 0.9500 . ?
C00V C012 1.390(8) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.393(8) . ?
C00X H00X 0.9500 . ?
C00X C010 1.386(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.378(8) . ?
C00Y C012 1.383(8) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 1.0000 . ?
C012 H012 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
C00I O007 H007 109.5 . . ?
O006 N009 C00L 123.8(4) . . ?
O006 N009 C00N 126.8(4) . . ?
C00N N009 C00L 109.4(4) . . ?
C00O N00A C00Q 121.6(4) . . ?
C00O N00A C00U 118.5(4) . . ?
C00Q N00A C00U 119.8(4) . . ?
C00I C00B I002 118.5(4) . . ?
C00S C00B I002 120.0(4) . . ?
C00S C00B C00I 121.5(5) . . ?
C00F C00C C00I 120.3(4) . . ?
C00F C00C C00N 118.1(4) . . ?
C00I C00C C00N 121.4(4) . . ?
C00M C00D C00U 118.8(5) . . ?
C00P C00D C00M 119.0(5) . . ?
C00P C00D C00U 122.0(4) . . ?
C00F C00E I001 121.0(4) . . ?
C00F C00E C00S 121.5(4) . . ?
C00S C00E I001 117.5(3) . . ?
C00C C00F H00F 120.3 . . ?
C00E C00F C00C 119.3(5) . . ?
C00E C00F H00F 120.3 . . ?
C00L C00G C00J 107.3(4) . . ?
C00L C00G C00R 116.3(4) . . ?
C00R C00G C00J 136.3(5) . . ?
O008 C00H C00J 120.8(5) . . ?
O008 C00H C00K 120.0(5) . . ?
C00J C00H C00K 119.1(4) . . ?
O007 C00I C00B 119.0(4) . . ?
O007 C00I C00C 122.9(4) . . ?
C00B C00I C00C 118.1(4) . . ?
C00G C00J C00H 123.7(5) . . ?
C00G C00J C00N 106.2(4) . . ?
C00N C00J C00H 129.7(5) . . ?
C00T C00K C00H 121.3(4) . . ?
C00V C00K C00H 119.0(5) . . ?
C00V C00K C00T 119.7(5) . . ?
N009 C00L C00G 108.4(4) . . ?
C00O C00L N009 127.1(5) . . ?
C00O C00L C00G 124.4(5) . . ?
C00D C00M H00M 119.9 . . ?
C00W C00M C00D 120.2(5) . . ?
C00W C00M H00M 119.9 . . ?
N009 C00N C00C 121.1(5) . . ?
N009 C00N C00J 108.6(4) . . ?
C00J C00N C00C 130.2(4) . . ?
N00A C00O C00L 116.7(5) . . ?
N00A C00O H00O 121.6 . . ?
C00L C00O H00O 121.6 . . ?
C00D C00P H00P 119.6 . . ?
C010 C00P C00D 120.8(5) . . ?
C010 C00P H00P 119.6 . . ?
N00A C00Q H00Q 118.8 . . ?
C00R C00Q N00A 122.4(5) . . ?
C00R C00Q H00Q 118.8 . . ?
C00G C00R H00R 120.7 . . ?
C00Q C00R C00G 118.5(5) . . ?
C00Q C00R H00R 120.7 . . ?
C00B C00S C00E 119.2(4) . . ?
C00B C00S H00S 120.4 . . ?
C00E C00S H00S 120.4 . . ?
C00K C00T H00T 120.0 . . ?
C00Z C00T C00K 120.1(5) . . ?
C00Z C00T H00T 120.0 . . ?
N00A C00U C00D 113.1(4) . . ?
N00A C00U H00A 109.0 . . ?
N00A C00U H00B 109.0 . . ?
C00D C00U H00A 109.0 . . ?
C00D C00U H00B 109.0 . . ?
H00A C00U H00B 107.8 . . ?
C00K C00V H00V 120.3 . . ?
C012 C00V C00K 119.5(5) . . ?
C012 C00V H00V 120.3 . . ?
C00M C00W H00W 119.7 . . ?
C00M C00W C00X 120.6(5) . . ?
C00X C00W H00W 119.7 . . ?
C00W C00X H00X 120.4 . . ?
C010 C00X C00W 119.1(5) . . ?
C010 C00X H00X 120.4 . . ?
C00Z C00Y H00Y 119.7 . . ?
C00Z C00Y C012 120.6(5) . . ?
C012 C00Y H00Y 119.7 . . ?
C00T C00Z H00Z 120.2 . . ?
C00Y C00Z C00T 119.6(5) . . ?
C00Y C00Z H00Z 120.2 . . ?
C00P C010 C00X 120.4(5) . . ?
C00P C010 H010 119.8 . . ?
C00X C010 H010 119.8 . . ?
Cl00 C011 H011 108.8 . . ?
Cl1 C011 Cl00 109.8(3) . . ?
Cl1 C011 Cl 110.3(3) . . ?
Cl1 C011 H011 108.8 . . ?
Cl C011 Cl00 110.4(3) . . ?
Cl C011 H011 108.8 . . ?
C00V C012 H012 119.8 . . ?
C00Y C012 C00V 120.5(5) . . ?
C00Y C012 H012 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I001 C00E C00F C00C 178.7(4) . . . . ?
I001 C00E C00S C00B -177.3(4) . . . . ?
I002 C00B C00I O007 0.7(6) . . . . ?
I002 C00B C00I C00C -179.1(4) . . . . ?
I002 C00B C00S C00E 177.4(4) . . . . ?
O006 N009 C00L C00G -177.8(4) . . . . ?
O006 N009 C00L C00O 3.0(8) . . . . ?
O006 N009 C00N C00C 2.4(7) . . . . ?
O006 N009 C00N C00J 179.5(4) . . . . ?
O008 C00H C00J C00G -26.4(7) . . . . ?
O008 C00H C00J C00N 161.4(5) . . . . ?
O008 C00H C00K C00T 137.9(5) . . . . ?
O008 C00H C00K C00V -41.4(7) . . . . ?
N009 C00L C00O N00A 179.9(5) . . . . ?
N00A C00Q C00R C00G -0.6(8) . . . . ?
C00D C00M C00W C00X 0.8(9) . . . . ?
C00D C00P C010 C00X 1.2(8) . . . . ?
C00F C00C C00I O007 -178.1(5) . . . . ?
C00F C00C C00I C00B 1.8(7) . . . . ?
C00F C00C C00N N009 140.3(5) . . . . ?
C00F C00C C00N C00J -36.1(8) . . . . ?
C00F C00E C00S C00B 1.8(8) . . . . ?
C00G C00J C00N N009 -2.1(5) . . . . ?
C00G C00J C00N C00C 174.6(5) . . . . ?
C00G C00L C00O N00A 0.8(7) . . . . ?
C00H C00J C00N N009 171.1(5) . . . . ?
C00H C00J C00N C00C -12.2(9) . . . . ?
C00H C00K C00T C00Z 178.8(5) . . . . ?
C00H C00K C00V C012 -177.7(5) . . . . ?
C00I C00B C00S C00E -1.4(8) . . . . ?
C00I C00C C00F C00E -1.3(7) . . . . ?
C00I C00C C00N N009 -44.5(7) . . . . ?
C00I C00C C00N C00J 139.2(5) . . . . ?
C00J C00G C00L N009 -2.4(5) . . . . ?
C00J C00G C00L C00O 176.9(5) . . . . ?
C00J C00G C00R C00Q -176.1(6) . . . . ?
C00J C00H C00K C00T -39.6(7) . . . . ?
C00J C00H C00K C00V 141.1(5) . . . . ?
C00K C00H C00J C00G 151.1(5) . . . . ?
C00K C00H C00J C00N -21.1(7) . . . . ?
C00K C00T C00Z C00Y 0.4(8) . . . . ?
C00K C00V C012 C00Y -2.6(9) . . . . ?
C00L N009 C00N C00C -176.4(4) . . . . ?
C00L N009 C00N C00J 0.6(5) . . . . ?
C00L C00G C00J C00H -171.0(4) . . . . ?
C00L C00G C00J C00N 2.7(5) . . . . ?
C00L C00G C00R C00Q 0.5(7) . . . . ?
C00M C00D C00P C010 -1.0(8) . . . . ?
C00M C00D C00U N00A 144.0(5) . . . . ?
C00M C00W C00X C010 -0.6(9) . . . . ?
C00N N009 C00L C00G 1.1(5) . . . . ?
C00N N009 C00L C00O -178.1(5) . . . . ?
C00N C00C C00F C00E 174.0(5) . . . . ?
C00N C00C C00I O007 6.8(8) . . . . ?
C00N C00C C00I C00B -173.4(5) . . . . ?
C00O N00A C00Q C00R 0.8(8) . . . . ?
C00O N00A C00U C00D 127.3(5) . . . . ?
C00P C00D C00M C00W -0.1(8) . . . . ?
C00P C00D C00U N00A -41.0(7) . . . . ?
C00Q N00A C00O C00L -0.9(7) . . . . ?
C00Q N00A C00U C00D -54.7(6) . . . . ?
C00R C00G C00J C00H 5.8(9) . . . . ?
C00R C00G C00J C00N 179.5(6) . . . . ?
C00R C00G C00L N009 -179.9(4) . . . . ?
C00R C00G C00L C00O -0.7(7) . . . . ?
C00S C00B C00I O007 179.4(5) . . . . ?
C00S C00B C00I C00C -0.4(7) . . . . ?
C00S C00E C00F C00C -0.5(8) . . . . ?
C00T C00K C00V C012 3.0(8) . . . . ?
C00U N00A C00O C00L 177.2(4) . . . . ?
C00U N00A C00Q C00R -177.2(5) . . . . ?
C00U C00D C00M C00W 175.1(5) . . . . ?
C00U C00D C00P C010 -176.0(5) . . . . ?
C00V C00K C00T C00Z -1.9(8) . . . . ?
C00W C00X C010 C00P -0.4(8) . . . . ?
C00Z C00Y C012 C00V 1.0(9) . . . . ?
C012 C00Y C00Z C00T 0.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
