# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_3077-mjf121-100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2492883'
loop_
_audit_author_name
_audit_author_address
'shurong ban'
;shanxi medical university
China
;
_audit_update_record             
;
2025-10-02 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_audit_creation_date             2025-10-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C H2 Cl2, C29 H24 F4 N2 O3'
_chemical_formula_sum            'C30 H26 Cl2 F4 N2 O3'
_chemical_formula_weight         609.43
_chemical_absolute_configuration ad
_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'
F F 0.0727 0.0534 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.92364(7)
_cell_length_b                   12.81775(6)
_cell_length_c                   18.20321(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2782.07(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30685
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.3620
_cell_measurement_theta_min      3.4370
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.351
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35362
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.676
_diffrn_reflns_theta_min         4.218
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 109.00   0.50    0.05    --   63.53  17.00-165.00  146
  2  ω    -86.00 -34.00   0.50    0.05    --  -65.00 -17.00  25.00  104
  3  ω    -67.00 -31.00   0.50    0.05    --  -70.99 113.00 -59.00   72
  4  ω   -118.00 -42.00   0.50    0.05    --  -70.99 159.00-177.00  152
  5  ω     44.00  69.00   0.50    0.05    --   76.89-119.00 -56.00   50
  6  ω     66.00  92.00   0.50    0.05    --   76.89-113.00-151.00   52
  7  ω     61.00  86.00   0.50    0.05    --   76.89 159.00-177.00   50
  8  ω     75.00 101.00   0.50    0.05    --   76.89  17.00-165.00   52
  9  ω     34.00  66.00   0.50    0.05    --   63.53 -95.00 120.00   64
 10  ω     28.00  57.00   0.50    0.05    --   63.53 -95.00 -30.00   58
 11  ω     31.00  57.00   0.50    0.05    --   63.53 -95.00-120.00   52
 12  ω     26.00  51.00   0.50    0.05    --   63.53 -95.00-150.00   50
 13  ω     39.00 105.00   0.50    0.05    --   73.26   0.00   0.00  132
 14  ω     41.00  71.00   0.50    0.05    --   73.26 -95.00 -60.00   60
 15  ω     66.00  94.00   0.50    0.05    --   76.89-126.00-150.00   56
 16  ω     73.00 101.00   0.50    0.05    --   76.89-126.00-120.00   56
 17  ω     49.00  75.00   0.50    0.05    --   76.89 -95.00-120.00   52
 18  ω     37.00  62.00   0.50    0.05    --   76.89-126.00-120.00   50
 19  ω     79.00 104.00   0.50    0.05    --   76.89-126.00  90.00   50
 20  ω     48.00  77.00   0.50    0.05    --   76.89 -95.00 150.00   58
 21  ω     39.00  84.00   0.50    0.05    --   76.89 -95.00 -60.00   90
 22  ω     75.00 101.00   0.50    0.05    --   76.89-126.00 150.00   52
 23  ω     55.00 103.00   0.50    0.05    --   76.89-126.00   0.00   96
 24  ω     80.00 105.00   0.50    0.05    --   76.89-126.00 -30.00   50
 25  ω     39.00  84.00   0.50    0.05    --   76.89 -95.00 120.00   90
 26  ω     80.00 105.00   0.50    0.05    --   76.89-126.00 -90.00   50
 27  ω     47.00  75.00   0.50    0.05    --   76.89 -95.00  30.00   56
 28  ω     46.00  85.00   0.50    0.05    --   76.89 -95.00 -90.00   78
 29  ω     74.00  99.00   0.50    0.05    --   76.89-126.00 -60.00   50
 30  ω     65.00  91.00   0.50    0.05    --   78.00  22.00-173.12   52
 31  ω     70.00  96.00   0.50    0.05    --   78.00   8.00  -8.03   52
 32  ω     59.00  84.00   0.50    0.05    --   78.00   1.00 147.51   50
 33  ω     65.00 110.00   0.50    0.05    --   78.00  22.00   0.27   90
 34  ω     45.00 116.00   0.50    0.05    --   78.00  10.00 -73.19  142
 35  ω     66.00 111.00   0.50    0.05    --   78.00  18.00 -36.41   90
 36  ω     83.00 119.00   0.50    0.05    --   78.00  14.00  43.31   72
 37  ω     69.00  95.00   0.50    0.05    --   78.00  11.00 -23.97   52
 38  ω     69.00  95.00   0.50    0.05    --   78.00  12.00 131.17   52
 39  ω     98.00 124.00   0.50    0.05    --   78.00  22.00-173.12   52
 40  ω     61.00  86.00   0.50    0.05    --   78.00  21.00  52.39   50
 41  ω     88.00 115.00   0.50    0.05    --   78.00  12.00   1.81   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0335084000
_diffrn_orient_matrix_UB_12      0.0096576000
_diffrn_orient_matrix_UB_13      0.0814684000
_diffrn_orient_matrix_UB_21      0.1223375000
_diffrn_orient_matrix_UB_22      -0.0260615000
_diffrn_orient_matrix_UB_23      -0.0201497000
_diffrn_orient_matrix_UB_31      0.0243158000
_diffrn_orient_matrix_UB_32      0.1169139000
_diffrn_orient_matrix_UB_33      -0.0112672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                5596
_reflns_number_total             5657
_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 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.001(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.033
_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)+(0.0419P)²+0.6282P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3
 0.8 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C26(H26), C25(H25), C17(H17), C5(H5), C29(H29), C2(H2), C1(H1),
 C13(H13), C16(H16), C28(H28), C27(H27), C6(H6)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C23(H23A,H23B,H23C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl -0.31921(5) -0.88989(4) -0.44207(3) 0.02917(12) Uani 1 1 d . . . . .
Cl1 Cl -0.52100(4) -0.81143(4) -0.51437(3) 0.03235(13) Uani 1 1 d . . . . .
F3 F -0.32323(10) -1.11142(9) -0.35474(6) 0.0236(2) Uani 1 1 d . . . . .
F1 F -0.34898(8) -0.95295(8) -0.26084(6) 0.0154(2) Uani 1 1 d . . . . .
F2 F -0.34709(9) -1.21316(8) -0.26192(6) 0.0214(2) Uani 1 1 d . . . . .
F4 F -0.19788(9) -1.22584(8) -0.32829(6) 0.0195(2) Uani 1 1 d . . . . .
O1 O -0.33676(11) -1.11828(10) -0.10633(7) 0.0195(3) Uani 1 1 d . . . . .
O2 O -0.14137(10) -1.02290(9) -0.29986(7) 0.0147(2) Uani 1 1 d . . . . .
O3 O -0.14528(10) -1.13166(10) -0.19692(7) 0.0154(2) Uani 1 1 d D . . . .
N1 N 0.00092(12) -0.78775(11) -0.26375(8) 0.0158(3) Uani 1 1 d . . . . .
N2 N -0.02073(12) -0.87626(11) -0.30480(8) 0.0147(3) Uani 1 1 d . . . . .
C12 C -0.31686(15) -0.85628(14) -0.04606(10) 0.0175(3) Uani 1 1 d . . . . .
H12 H -0.2867 -0.9133 -0.0192 0.021 Uiso 1 1 calc R U . . .
C8 C -0.37494(15) -1.06654(13) -0.15619(9) 0.0145(3) Uani 1 1 d . . . . .
C9 C -0.29173(14) -1.00672(13) -0.20589(9) 0.0129(3) Uani 1 1 d . . . . .
C7 C -0.49863(14) -1.05946(14) -0.16836(9) 0.0143(3) Uani 1 1 d . . . . .
C18 C -0.13666(14) -0.88207(13) -0.20924(9) 0.0143(3) Uani 1 1 d . . . . .
C11 C -0.29737(14) -0.84837(13) -0.12132(10) 0.0143(3) Uani 1 1 d . . . . .
C4 C -0.86033(16) -1.04561(16) -0.17587(12) 0.0237(4) Uani 1 1 d . . . . .
H4A H -0.8856 -0.9836 -0.1490 0.036 Uiso 1 1 calc R U . . .
H4B H -0.8923 -1.1082 -0.1531 0.036 Uiso 1 1 calc R U . . .
H4C H -0.8852 -1.0411 -0.2271 0.036 Uiso 1 1 calc R U . . .
C30 C -0.37295(18) -0.80508(16) -0.51083(11) 0.0255(4) Uani 1 1 d . . . . .
H30A H -0.3494 -0.7326 -0.5001 0.031 Uiso 1 1 calc R U . . .
H30B H -0.3416 -0.8249 -0.5592 0.031 Uiso 1 1 calc R U . . .
C20 C -0.20908(14) -1.08131(13) -0.24745(9) 0.0132(3) Uani 1 1 d . . . . .
C24 C 0.05306(15) -0.90881(13) -0.36227(10) 0.0152(3) Uani 1 1 d . . . . .
C26 C 0.08328(17) -0.99347(15) -0.47798(10) 0.0221(4) Uani 1 1 d . . . . .
H26 H 0.0547 -1.0272 -0.5205 0.027 Uiso 1 1 calc R U . . .
C25 C 0.00965(15) -0.95609(14) -0.42478(10) 0.0181(4) Uani 1 1 d . . . . .
H25 H -0.0691 -0.9628 -0.4311 0.022 Uiso 1 1 calc R U . . .
C17 C -0.34350(15) -0.76443(14) -0.15958(10) 0.0171(3) Uani 1 1 d . . . . .
H17 H -0.3313 -0.7582 -0.2110 0.021 Uiso 1 1 calc R U . . .
C5 C -0.66969(16) -0.96304(15) -0.18627(10) 0.0197(4) Uani 1 1 d . . . . .
H5 H -0.7064 -0.8987 -0.1959 0.024 Uiso 1 1 calc R U . . .
C29 C 0.16792(15) -0.89576(14) -0.35324(10) 0.0188(4) Uani 1 1 d . . . . .
H29 H 0.1966 -0.8622 -0.3107 0.023 Uiso 1 1 calc R U . . .
C10 C -0.22342(14) -0.92809(13) -0.15922(9) 0.0132(3) Uani 1 1 d . . . . .
H10 H -0.1833 -0.9684 -0.1202 0.016 Uiso 1 1 calc R U . . .
C2 C -0.67876(15) -1.14479(14) -0.15773(10) 0.0174(3) Uani 1 1 d . . . . .
H2 H -0.7211 -1.2065 -0.1495 0.021 Uiso 1 1 calc R U . . .
C1 C -0.56250(15) -1.14862(14) -0.15401(10) 0.0166(3) Uani 1 1 d . . . . .
H1 H -0.5262 -1.2122 -0.1416 0.020 Uiso 1 1 calc R U . . .
C23 C -0.07544(15) -0.70202(14) -0.15358(11) 0.0193(4) Uani 1 1 d . . . . .
H23A H -0.0076 -0.6593 -0.1582 0.029 Uiso 1 1 calc R U . . .
H23B H -0.0805 -0.7297 -0.1035 0.029 Uiso 1 1 calc R U . . .
H23C H -0.1416 -0.6591 -0.1640 0.029 Uiso 1 1 calc R U . . .
C13 C -0.38028(16) -0.78109(16) -0.01017(10) 0.0214(4) Uani 1 1 d . . . . .
H13 H -0.3928 -0.7875 0.0412 0.026 Uiso 1 1 calc R U . . .
C22 C -0.07022(14) -0.79067(13) -0.20709(10) 0.0152(3) Uani 1 1 d . . . . .
C16 C -0.40720(15) -0.68990(14) -0.12308(11) 0.0185(4) Uani 1 1 d . . . . .
H16 H -0.4385 -0.6335 -0.1500 0.022 Uiso 1 1 calc R U . . .
C28 C 0.24062(16) -0.93248(16) -0.40743(11) 0.0240(4) Uani 1 1 d . . . . .
H28 H 0.3193 -0.9237 -0.4020 0.029 Uiso 1 1 calc R U . . .
C19 C -0.10274(14) -0.93184(13) -0.27160(10) 0.0140(3) Uani 1 1 d . . . . .
C3 C -0.73413(15) -1.05164(15) -0.17340(10) 0.0174(4) Uani 1 1 d . . . . .
C27 C 0.19825(18) -0.98175(15) -0.46912(11) 0.0236(4) Uani 1 1 d . . . . .
H27 H 0.2480 -1.0077 -0.5056 0.028 Uiso 1 1 calc R U . . .
C6 C -0.55318(16) -0.96593(14) -0.18542(10) 0.0182(4) Uani 1 1 d . . . . .
H6 H -0.5110 -0.9050 -0.1963 0.022 Uiso 1 1 calc R U . . .
C14 C -0.42596(15) -0.69655(15) -0.04761(11) 0.0194(4) Uani 1 1 d . . . . .
C21 C -0.27082(15) -1.15769(14) -0.29933(10) 0.0155(3) Uani 1 1 d . . . . .
C15 C -0.49400(18) -0.61488(17) -0.00818(12) 0.0280(4) Uani 1 1 d . . . . .
H15A H -0.5738 -0.6324 -0.0116 0.042 Uiso 1 1 calc R U . . .
H15B H -0.4808 -0.5466 -0.0309 0.042 Uiso 1 1 calc R U . . .
H15C H -0.4716 -0.6125 0.0436 0.042 Uiso 1 1 calc R U . . .
H3 H -0.105(2) -1.1764(19) -0.2139(16) 0.039(8) Uiso 1 1 d 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
Cl2 C30 1.777(2) . ?
Cl1 C30 1.768(2) . ?
F3 C21 1.327(2) . ?
F1 C9 1.3934(19) . ?
F2 C21 1.340(2) . ?
F4 C21 1.341(2) . ?
O1 C8 1.213(2) . ?
O2 C20 1.457(2) . ?
O2 C19 1.356(2) . ?
O3 C20 1.357(2) . ?
O3 H3 0.81(2) . ?
N1 N2 1.383(2) . ?
N1 C22 1.336(2) . ?
N2 C24 1.429(2) . ?
N2 C19 1.352(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(2) . ?
C12 C13 1.388(3) . ?
C8 C9 1.546(2) . ?
C8 C7 1.494(2) . ?
C9 C20 1.568(2) . ?
C9 C10 1.549(2) . ?
C7 C1 1.398(2) . ?
C7 C6 1.399(2) . ?
C18 C10 1.499(2) . ?
C18 C22 1.415(2) . ?
C18 C19 1.364(2) . ?
C11 C17 1.395(2) . ?
C11 C10 1.516(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.507(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C20 C21 1.547(2) . ?
C24 C25 1.389(3) . ?
C24 C29 1.389(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(3) . ?
C26 C27 1.388(3) . ?
C25 H25 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C3 1.391(3) . ?
C5 C6 1.390(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.395(3) . ?
C10 H10 1.0000 . ?
C2 H2 0.9500 . ?
C2 C1 1.389(3) . ?
C2 C3 1.394(3) . ?
C1 H1 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.498(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C14 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(3) . ?
C27 H27 0.9500 . ?
C6 H6 0.9500 . ?
C14 C15 1.506(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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 C20 112.46(13) . . ?
C20 O3 H3 114(2) . . ?
C22 N1 N2 106.00(13) . . ?
N1 N2 C24 121.34(14) . . ?
C19 N2 N1 109.01(14) . . ?
C19 N2 C24 128.20(15) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.20(17) . . ?
O1 C8 C9 117.92(15) . . ?
O1 C8 C7 120.98(16) . . ?
C7 C8 C9 121.10(15) . . ?
F1 C9 C8 110.54(13) . . ?
F1 C9 C20 105.26(13) . . ?
F1 C9 C10 109.23(13) . . ?
C8 C9 C20 112.53(13) . . ?
C8 C9 C10 109.83(14) . . ?
C10 C9 C20 109.32(13) . . ?
C1 C7 C8 117.41(15) . . ?
C1 C7 C6 119.26(16) . . ?
C6 C7 C8 122.95(16) . . ?
C22 C18 C10 134.07(16) . . ?
C19 C18 C10 121.76(15) . . ?
C19 C18 C22 104.14(15) . . ?
C12 C11 C17 118.77(16) . . ?
C12 C11 C10 119.71(16) . . ?
C17 C11 C10 121.48(16) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
Cl2 C30 H30A 109.5 . . ?
Cl2 C30 H30B 109.5 . . ?
Cl1 C30 Cl2 110.94(11) . . ?
Cl1 C30 H30A 109.5 . . ?
Cl1 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
O2 C20 C9 110.55(13) . . ?
O2 C20 C21 100.90(13) . . ?
O3 C20 O2 112.19(13) . . ?
O3 C20 C9 108.38(14) . . ?
O3 C20 C21 112.31(14) . . ?
C21 C20 C9 112.43(14) . . ?
C25 C24 N2 119.84(16) . . ?
C25 C24 C29 121.11(17) . . ?
C29 C24 N2 119.01(16) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.31(18) . . ?
C24 C25 C26 119.01(17) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C11 C17 H17 119.8 . . ?
C16 C17 C11 120.47(17) . . ?
C16 C17 H17 119.8 . . ?
C3 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C3 121.90(18) . . ?
C24 C29 H29 120.4 . . ?
C24 C29 C28 119.22(17) . . ?
C28 C29 H29 120.4 . . ?
C9 C10 H10 107.7 . . ?
C18 C10 C9 106.61(14) . . ?
C18 C10 C11 114.37(14) . . ?
C18 C10 H10 107.7 . . ?
C11 C10 C9 112.47(14) . . ?
C11 C10 H10 107.7 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.87(17) . . ?
C3 C2 H2 119.6 . . ?
C7 C1 H1 119.8 . . ?
C2 C1 C7 120.38(17) . . ?
C2 C1 H1 119.8 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.56(17) . . ?
C14 C13 H13 119.2 . . ?
N1 C22 C18 110.94(15) . . ?
N1 C22 C23 120.48(15) . . ?
C18 C22 C23 128.52(16) . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C14 121.11(18) . . ?
C14 C16 H16 119.4 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.06(18) . . ?
C27 C28 H28 120.0 . . ?
O2 C19 C18 128.15(16) . . ?
N2 C19 O2 121.97(16) . . ?
N2 C19 C18 109.88(15) . . ?
C5 C3 C4 120.30(17) . . ?
C5 C3 C2 118.18(17) . . ?
C2 C3 C4 121.52(17) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.26(18) . . ?
C28 C27 H27 119.9 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.35(17) . . ?
C5 C6 H6 120.3 . . ?
C13 C14 C16 117.87(17) . . ?
C13 C14 C15 121.24(18) . . ?
C16 C14 C15 120.89(18) . . ?
F3 C21 F2 107.68(14) . . ?
F3 C21 F4 107.33(15) . . ?
F3 C21 C20 113.93(14) . . ?
F2 C21 F4 107.11(14) . . ?
F2 C21 C20 110.39(14) . . ?
F4 C21 C20 110.11(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
F1 C9 C20 O2 52.88(16) . . . . ?
F1 C9 C20 O3 176.22(12) . . . . ?
F1 C9 C20 C21 -59.03(16) . . . . ?
F1 C9 C10 C18 -64.70(16) . . . . ?
F1 C9 C10 C11 61.41(17) . . . . ?
O1 C8 C9 F1 179.01(14) . . . . ?
O1 C8 C9 C20 61.6(2) . . . . ?
O1 C8 C9 C10 -60.4(2) . . . . ?
O1 C8 C7 C1 -35.5(2) . . . . ?
O1 C8 C7 C6 137.37(19) . . . . ?
O2 C20 C21 F3 -52.75(17) . . . . ?
O2 C20 C21 F2 -174.05(13) . . . . ?
O2 C20 C21 F4 67.88(16) . . . . ?
O3 C20 C21 F3 -172.40(14) . . . . ?
O3 C20 C21 F2 66.30(18) . . . . ?
O3 C20 C21 F4 -51.77(19) . . . . ?
N1 N2 C24 C25 -145.59(16) . . . . ?
N1 N2 C24 C29 36.7(2) . . . . ?
N1 N2 C19 O2 179.94(15) . . . . ?
N1 N2 C19 C18 0.2(2) . . . . ?
N2 N1 C22 C18 1.66(19) . . . . ?
N2 N1 C22 C23 -175.77(15) . . . . ?
N2 C24 C25 C26 -175.80(16) . . . . ?
N2 C24 C29 C28 176.59(16) . . . . ?
C12 C11 C17 C16 0.3(3) . . . . ?
C12 C11 C10 C9 105.51(18) . . . . ?
C12 C11 C10 C18 -132.69(17) . . . . ?
C12 C13 C14 C16 0.7(3) . . . . ?
C12 C13 C14 C15 -179.56(18) . . . . ?
C8 C9 C20 O2 173.34(13) . . . . ?
C8 C9 C20 O3 -63.32(17) . . . . ?
C8 C9 C20 C21 61.43(18) . . . . ?
C8 C9 C10 C18 173.91(13) . . . . ?
C8 C9 C10 C11 -59.98(18) . . . . ?
C8 C7 C1 C2 174.14(16) . . . . ?
C8 C7 C6 C5 -171.48(17) . . . . ?
C9 C8 C7 C1 145.51(16) . . . . ?
C9 C8 C7 C6 -41.6(2) . . . . ?
C9 C20 C21 F3 65.03(18) . . . . ?
C9 C20 C21 F2 -56.27(18) . . . . ?
C9 C20 C21 F4 -174.33(14) . . . . ?
C7 C8 C9 F1 -2.0(2) . . . . ?
C7 C8 C9 C20 -119.38(17) . . . . ?
C7 C8 C9 C10 118.60(16) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C11 C17 C16 C14 0.5(3) . . . . ?
C20 O2 C19 N2 166.31(15) . . . . ?
C20 O2 C19 C18 -14.0(2) . . . . ?
C20 C9 C10 C18 49.99(17) . . . . ?
C20 C9 C10 C11 176.10(14) . . . . ?
C24 N2 C19 O2 -13.8(3) . . . . ?
C24 N2 C19 C18 166.40(16) . . . . ?
C24 C29 C28 C27 -0.3(3) . . . . ?
C25 C24 C29 C28 -1.1(3) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C17 C11 C10 C9 -76.9(2) . . . . ?
C17 C11 C10 C18 44.9(2) . . . . ?
C17 C16 C14 C13 -1.0(3) . . . . ?
C17 C16 C14 C15 179.31(17) . . . . ?
C29 C24 C25 C26 1.9(3) . . . . ?
C29 C28 C27 C26 1.0(3) . . . . ?
C10 C9 C20 O2 -64.34(17) . . . . ?
C10 C9 C20 O3 59.00(17) . . . . ?
C10 C9 C20 C21 -176.25(13) . . . . ?
C10 C18 C22 N1 176.14(18) . . . . ?
C10 C18 C22 C23 -6.7(3) . . . . ?
C10 C18 C19 O2 3.0(3) . . . . ?
C10 C18 C19 N2 -177.26(15) . . . . ?
C10 C11 C17 C16 -177.29(16) . . . . ?
C1 C7 C6 C5 1.3(3) . . . . ?
C1 C2 C3 C4 -178.53(18) . . . . ?
C1 C2 C3 C5 0.9(3) . . . . ?
C13 C12 C11 C17 -0.6(3) . . . . ?
C13 C12 C11 C10 177.08(16) . . . . ?
C22 N1 N2 C24 -168.48(15) . . . . ?
C22 N1 N2 C19 -1.14(19) . . . . ?
C22 C18 C10 C9 160.57(18) . . . . ?
C22 C18 C10 C11 35.6(3) . . . . ?
C22 C18 C19 O2 -178.95(16) . . . . ?
C22 C18 C19 N2 0.79(19) . . . . ?
C19 O2 C20 O3 -77.69(17) . . . . ?
C19 O2 C20 C9 43.42(17) . . . . ?
C19 O2 C20 C21 162.57(13) . . . . ?
C19 N2 C24 C25 49.7(3) . . . . ?
C19 N2 C24 C29 -128.03(19) . . . . ?
C19 C18 C10 C9 -22.1(2) . . . . ?
C19 C18 C10 C11 -147.01(16) . . . . ?
C19 C18 C22 N1 -1.5(2) . . . . ?
C19 C18 C22 C23 175.63(18) . . . . ?
C3 C5 C6 C7 -2.5(3) . . . . ?
C3 C2 C1 C7 -2.1(3) . . . . ?
C27 C26 C25 C24 -1.2(3) . . . . ?
C6 C7 C1 C2 1.0(3) . . . . ?
C6 C5 C3 C4 -179.13(18) . . . . ?
C6 C5 C3 C2 1.4(3) . . . . ?

_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 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.889
