# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2323815'
loop_
_audit_author_name
_audit_author_address
Liwenqi
;Xinjiang University
China
;
_audit_update_record             
;
2024-01-06 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 Cl N O3'
_chemical_formula_sum            'C21 H18 Cl N O3'
_chemical_formula_weight         367.81
_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 0.0033 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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   24.627(8)
_cell_length_b                   6.889(2)
_cell_length_c                   32.225(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.899(10)
_cell_angle_gamma                90
_cell_volume                     5427(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    5612
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0933 before and 0.0640 after correction.
The Ratio of minimum to maximum transmission is 0.7637.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13448
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.636
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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         0.630
_reflns_Friedel_fraction_full    0.753
_reflns_Friedel_fraction_max     0.753
_reflns_number_gt                6863
_reflns_number_total             8455
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 2039 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.21(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         8455
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.1045
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1345P)²+26.4116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2818
_refine_ls_wR_factor_ref         0.2950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C25(H25A,H25B), C53(H53A,H53B), C58(H58A,H58B), C63(H63A,H63B),
 C65(H65A,H65B), C13(H13A,H13B), C20(H20A,H20B), C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C15(H15), C27(H27), C29(H29), C31(H31), C33(H33),
 C37(H37), C41(H41), C43(H43), C45(H45), C48(H48), C51(H51), C55(H55), C57(H57),
  C60(H60), C64(H64), C9(H9), C18(H18), C21(H21), C24(H24), C30(H30), C36(H36),
 C38(H38), C47(H47), C54(H54)
2.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C59(H59A,H59B,H59C), C35(H35A,H35B,H35C)
;
_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 0.2201(2) 0.2800(5) 0.69931(10) 0.0898(12) Uani 1 1 d . . . . .
Cl2 Cl 0.2458(7) 0.3328(18) 0.9741(3) 0.298(8) Uani 1 1 d . . . . .
O2 O 0.2241(3) 0.6681(15) 0.9079(2) 0.072(2) Uani 1 1 d . . . . .
O3 O 0.1482(3) 1.0304(14) 0.8540(2) 0.064(2) Uani 1 1 d . . . . .
O5 O 0.2835(3) 0.6033(12) 0.8629(2) 0.059(2) Uani 1 1 d . . . . .
O7 O 0.1672(3) 0.6129(13) 0.8073(2) 0.062(2) Uani 1 1 d . . . . .
O8 O 0.2232(3) 0.6525(11) 0.7590(2) 0.0520(17) Uani 1 1 d . . . . .
O9 O 0.2976(3) 1.0249(13) 0.8079(2) 0.059(2) Uani 1 1 d . . . . .
N1 N 0.0778(3) 0.8254(13) 0.8499(2) 0.0443(19) Uani 1 1 d . . . . .
N3 N 0.3682(3) 0.8205(12) 0.8129(2) 0.0377(17) Uani 1 1 d . . . . .
C2 C 0.0283(7) 0.592(3) 0.9364(5) 0.102(6) Uani 1 1 d . . . . .
H2 H 0.000157 0.506420 0.940595 0.122 Uiso 1 1 calc R U . . .
C3 C 0.4518(5) 0.5894(19) 0.9029(4) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.473610 0.506635 0.889253 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4328(4) 0.5953(16) 0.8094(3) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.460075 0.504052 0.816832 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2806(4) 0.9241(18) 0.8908(3) 0.053(3) Uani 1 1 d . . . . .
H7A H 0.280593 0.960965 0.919872 0.063 Uiso 1 1 calc R U . . .
H7B H 0.254550 1.006028 0.874029 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3321(4) 0.9368(15) 0.8301(3) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.0152(5) 0.594(2) 0.8559(4) 0.068(4) Uani 1 1 d . . . . .
H15 H -0.012273 0.502858 0.849154 0.082 Uiso 1 1 calc R U . . .
C17 C 0.0402(4) 0.6999(16) 0.8281(3) 0.045(2) Uani 1 1 d . . . . .
C19 C 0.0768(4) 0.7930(18) 0.8928(3) 0.054(3) Uani 1 1 d . . . . .
C23 C 0.2633(4) 0.7152(17) 0.8853(3) 0.050(3) Uani 1 1 d . . . . .
C25 C 0.2714(5) 0.3881(19) 0.7341(4) 0.064(3) Uani 1 1 d . . . . .
H25A H 0.299112 0.291660 0.742932 0.077 Uiso 1 1 calc R U . . .
H25B H 0.288708 0.490139 0.719572 0.077 Uiso 1 1 calc R U . . .
C27 C 0.4259(6) 0.708(3) 0.9650(4) 0.081(4) Uani 1 1 d . . . . .
H27 H 0.430328 0.704626 0.994079 0.098 Uiso 1 1 calc R U . . .
C29 C 0.0964(7) 0.790(4) 0.9676(4) 0.102(6) Uani 1 1 d . . . . .
H29 H 0.118438 0.832337 0.991261 0.123 Uiso 1 1 calc R U . . .
C31 C 0.1058(6) 0.876(2) 0.9264(4) 0.074(4) Uani 1 1 d . . . . .
H31 H 0.129801 0.978253 0.924116 0.089 Uiso 1 1 calc R U . . .
C32 C 0.0341(3) 0.6995(15) 0.7827(3) 0.041(2) Uani 1 1 d . . . . .
C33 C -0.0038(4) 0.5836(16) 0.7585(4) 0.058(3) Uani 1 1 d . . . . .
H33 H -0.026786 0.504057 0.771880 0.069 Uiso 1 1 calc R U . . .
C34 C 0.3702(3) 0.7874(15) 0.7700(3) 0.039(2) Uani 1 1 d . . . . .
C37 C 0.3865(5) 0.830(2) 0.9457(4) 0.066(3) Uani 1 1 d . . . . .
H37 H 0.365353 0.909612 0.960596 0.080 Uiso 1 1 calc R U . . .
C39 C 0.3379(4) 0.9571(14) 0.8779(3) 0.045(2) Uani 1 1 d . . . . .
C40 C 0.0674(3) 0.8215(13) 0.7611(3) 0.0375(19) Uani 1 1 d . . . . .
C41 C 0.0611(4) 0.8165(18) 0.7178(3) 0.053(3) Uani 1 1 d . . . . .
H41 H 0.082456 0.898496 0.703542 0.064 Uiso 1 1 calc R U . . .
C42 C 0.4075(3) 0.6974(15) 0.8352(3) 0.040(2) Uani 1 1 d . . . . .
C43 C 0.3936(5) 0.666(2) 0.6933(3) 0.060(3) Uani 1 1 d . . . . .
H43 H 0.401342 0.626927 0.667026 0.072 Uiso 1 1 calc R U . . .
C44 C 0.1850(3) 0.7114(16) 0.7819(3) 0.041(2) Uani 1 1 d . . . . .
C45 C -0.0082(5) 0.583(2) 0.7171(4) 0.068(3) Uani 1 1 d . . . . .
H45 H -0.034242 0.504212 0.702102 0.082 Uiso 1 1 calc R U . . .
C46 C 0.4125(3) 0.7089(15) 0.8805(3) 0.043(2) Uani 1 1 d . . . . .
C48 C 0.3532(4) 0.8023(19) 0.6959(3) 0.054(3) Uani 1 1 d . . . . .
H48 H 0.334396 0.853850 0.671589 0.065 Uiso 1 1 calc R U . . .
C49 C 0.0937(4) 1.1674(17) 0.7742(3) 0.054(3) Uani 1 1 d . . . . .
H49A H 0.106426 1.204056 0.748270 0.082 Uiso 1 1 calc R U . . .
H49B H 0.110019 1.250161 0.796160 0.082 Uiso 1 1 calc R U . . .
H49C H 0.054587 1.180394 0.771692 0.082 Uiso 1 1 calc R U . . .
C50 C 0.1094(3) 0.9572(14) 0.7842(3) 0.037(2) Uani 1 1 d . . . . .
C51 C 0.4225(4) 0.5877(19) 0.7277(4) 0.056(3) Uani 1 1 d . . . . .
H51 H 0.449437 0.495168 0.725290 0.067 Uiso 1 1 calc R U . . .
C52 C 0.1153(4) 0.9417(15) 0.8325(3) 0.045(2) Uani 1 1 d . . . . .
C53 C 0.2514(5) 0.4692(17) 0.7704(4) 0.061(3) Uani 1 1 d . . . . .
H53A H 0.281607 0.491986 0.792036 0.073 Uiso 1 1 calc R U . . .
H53B H 0.226273 0.378906 0.781184 0.073 Uiso 1 1 calc R U . . .
C55 C 0.4570(6) 0.599(2) 0.9460(4) 0.072(4) Uani 1 1 d . . . . .
H55 H 0.483608 0.524664 0.961498 0.086 Uiso 1 1 calc R U . . .
C57 C 0.0634(8) 0.673(3) 0.9721(5) 0.089(5) Uani 1 1 d . . . . .
H57 H 0.059303 0.630579 0.998890 0.107 Uiso 1 1 calc R U . . .
C58 C 0.1665(4) 0.9118(15) 0.7719(3) 0.040(2) Uani 1 1 d . . . . .
H58A H 0.166113 0.932995 0.742145 0.048 Uiso 1 1 calc R U . . .
H58B H 0.192695 1.001688 0.786307 0.048 Uiso 1 1 calc R U . . .
C59 C 0.3541(5) 1.1735(17) 0.8857(4) 0.066(3) Uani 1 1 d . . . . .
H59A H 0.356069 1.201576 0.915000 0.100 Uiso 1 1 calc R U . . .
H59B H 0.327215 1.255528 0.870467 0.100 Uiso 1 1 calc R U . . .
H59C H 0.389166 1.196823 0.876384 0.100 Uiso 1 1 calc R U . . .
C60 C 0.3405(4) 0.8627(17) 0.7347(3) 0.048(2) Uani 1 1 d . . . . .
H60 H 0.312667 0.951912 0.736765 0.057 Uiso 1 1 calc R U . . .
C61 C 0.0376(5) 0.645(2) 0.8959(4) 0.070(4) Uani 1 1 d . . . . .
C62 C 0.4107(3) 0.6490(15) 0.7666(3) 0.044(2) Uani 1 1 d . . . . .
C63 C 0.2011(7) 0.480(3) 0.9032(5) 0.092(5) Uani 1 1 d . . . . .
H63A H 0.227187 0.393005 0.892649 0.111 Uiso 1 1 calc R U . . .
H63B H 0.168680 0.484381 0.882957 0.111 Uiso 1 1 calc R U . . .
C64 C 0.0254(4) 0.6974(19) 0.6958(3) 0.055(3) Uani 1 1 d . . . . .
H64 H 0.023242 0.692109 0.666777 0.066 Uiso 1 1 calc R U . . .
C65 C 0.1868(11) 0.406(4) 0.9420(8) 0.175(13) Uani 1 1 d . . . . .
H65A H 0.162164 0.297039 0.936735 0.210 Uiso 1 1 calc R U . . .
H65B H 0.168165 0.506356 0.956091 0.210 Uiso 1 1 calc R U . . .
C66 C 0.3802(4) 0.8260(16) 0.9002(3) 0.050(3) Uani 1 1 d . . . . .
Cl3 Cl 0.5288(3) 0.6956(7) 0.63956(11) 0.126(2) Uani 1 1 d . . . . .
O1 O 0.4209(3) -0.0370(11) 0.4760(2) 0.0470(17) Uani 1 1 d . . . . .
O4 O 0.5188(3) 0.3415(10) 0.5758(2) 0.0474(16) Uani 1 1 d . . . . .
O6 O 0.4494(2) 0.3889(11) 0.5258(2) 0.0512(18) Uani 1 1 d . . . . .
N2 N 0.3507(2) 0.1710(10) 0.47777(19) 0.0259(14) Uani 1 1 d . . . . .
C8 C 0.3983(3) 0.0374(11) 0.5441(2) 0.0243(16) Uani 1 1 d . . . . .
C9 C 0.3373(4) 0.1841(19) 0.3612(3) 0.055(3) Uani 1 1 d . . . . .
H9 H 0.349930 0.129654 0.337705 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3620(3) 0.1714(13) 0.5658(2) 0.0283(17) Uani 1 1 d . . . . .
C12 C 0.3233(3) 0.2929(12) 0.5433(2) 0.0283(16) Uani 1 1 d . . . . .
C13 C 0.5742(5) 0.6051(17) 0.6048(4) 0.062(3) Uani 1 1 d . . . . .
H13A H 0.597762 0.708982 0.597192 0.075 Uiso 1 1 calc R U . . .
H13B H 0.597132 0.503830 0.618479 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3391(3) 0.2033(13) 0.4338(2) 0.0313(17) Uani 1 1 d . . . . .
C16 C 0.3184(3) 0.2965(13) 0.4980(3) 0.0300(17) Uani 1 1 d . . . . .
C18 C 0.2904(4) 0.4113(15) 0.5648(3) 0.043(2) Uani 1 1 d . . . . .
H18 H 0.264948 0.493447 0.550209 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4594(3) 0.0771(13) 0.5593(3) 0.0332(19) Uani 1 1 d . . . . .
H20A H 0.466546 0.051305 0.589094 0.040 Uiso 1 1 calc R U . . .
H20B H 0.482091 -0.009499 0.545070 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2784(4) 0.4091(18) 0.3894(4) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.252639 0.508185 0.385482 0.069 Uiso 1 1 calc R U . . .
C22 C 0.3918(3) 0.0554(13) 0.4966(2) 0.0298(17) Uani 1 1 d . . . . .
C24 C 0.2865(3) 0.4035(14) 0.4703(3) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.261443 0.497323 0.476243 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4741(3) 0.2847(14) 0.5509(3) 0.0318(18) Uani 1 1 d . . . . .
C28 C 0.2983(3) 0.3464(15) 0.4296(3) 0.040(2) Uani 1 1 d . . . . .
C30 C 0.3663(3) 0.1707(15) 0.6093(3) 0.040(2) Uani 1 1 d . . . . .
H30 H 0.391146 0.087288 0.624225 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3857(4) -0.1757(14) 0.5530(3) 0.043(2) Uani 1 1 d . . . . .
H35A H 0.389992 -0.197326 0.582633 0.065 Uiso 1 1 calc R U . . .
H35B H 0.410454 -0.258066 0.540274 0.065 Uiso 1 1 calc R U . . .
H35C H 0.348787 -0.204987 0.541613 0.065 Uiso 1 1 calc R U . . .
C36 C 0.2958(4) 0.4063(17) 0.6084(3) 0.053(3) Uani 1 1 d . . . . .
H36 H 0.272903 0.481934 0.622656 0.064 Uiso 1 1 calc R U . . .
C38 C 0.3602(4) 0.1199(15) 0.4009(3) 0.042(2) Uani 1 1 d . . . . .
H38 H 0.387875 0.027198 0.404496 0.050 Uiso 1 1 calc R U . . .
C47 C 0.2978(4) 0.321(2) 0.3554(4) 0.062(3) Uani 1 1 d . . . . .
H47 H 0.283466 0.356371 0.328439 0.074 Uiso 1 1 calc R U . . .
C54 C 0.3347(4) 0.2906(17) 0.6305(3) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.339516 0.293713 0.659595 0.062 Uiso 1 1 calc R U . . .
C56 C 0.5418(4) 0.5259(15) 0.5664(3) 0.049(2) Uani 1 1 d . . . . .
H56A H 0.512731 0.615685 0.556588 0.059 Uiso 1 1 calc R U . . .
H56B H 0.565204 0.510197 0.544505 0.059 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 C25 1.751(13) . ?
Cl2 C65 1.75(3) . ?
O2 C23 1.318(12) . ?
O2 C63 1.414(19) . ?
O3 C52 1.173(13) . ?
O5 C23 1.202(13) . ?
O7 C44 1.187(12) . ?
O8 C44 1.328(11) . ?
O8 C53 1.466(13) . ?
O9 C11 1.206(11) . ?
N1 C17 1.395(13) . ?
N1 C19 1.404(13) . ?
N1 C52 1.389(12) . ?
N3 C11 1.362(12) . ?
N3 C34 1.408(11) . ?
N3 C42 1.417(11) . ?
C2 H2 0.9300 . ?
C2 C57 1.46(3) . ?
C2 C61 1.402(18) . ?
C3 H3 0.9300 . ?
C3 C46 1.402(14) . ?
C3 C55 1.379(18) . ?
C5 H5 0.9300 . ?
C5 C42 1.302(14) . ?
C5 C62 1.468(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C23 1.505(17) . ?
C7 C39 1.535(14) . ?
C11 C39 1.537(14) . ?
C15 H15 0.9300 . ?
C15 C17 1.359(15) . ?
C15 C61 1.385(19) . ?
C17 C32 1.452(13) . ?
C19 C31 1.348(18) . ?
C19 C61 1.416(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C53 1.437(15) . ?
C27 H27 0.9300 . ?
C27 C37 1.375(19) . ?
C27 C55 1.28(2) . ?
C29 H29 0.9300 . ?
C29 C31 1.50(2) . ?
C29 C57 1.16(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.393(14) . ?
C32 C40 1.415(13) . ?
C33 H33 0.9300 . ?
C33 C45 1.327(17) . ?
C34 C60 1.377(13) . ?
C34 C62 1.394(14) . ?
C37 H37 0.9300 . ?
C37 C66 1.454(15) . ?
C39 C59 1.556(15) . ?
C39 C66 1.496(13) . ?
C40 C41 1.384(13) . ?
C40 C50 1.521(13) . ?
C41 H41 0.9300 . ?
C41 C64 1.343(15) . ?
C42 C46 1.454(13) . ?
C43 H43 0.9300 . ?
C43 C48 1.376(17) . ?
C43 C51 1.357(17) . ?
C44 C58 1.477(15) . ?
C45 H45 0.9300 . ?
C45 C64 1.383(18) . ?
C46 C66 1.345(14) . ?
C48 H48 0.9300 . ?
C48 C60 1.388(15) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 C50 1.524(15) . ?
C50 C52 1.550(14) . ?
C50 C58 1.538(12) . ?
C51 H51 0.9300 . ?
C51 C62 1.385(14) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C55 H55 0.9300 . ?
C57 H57 0.9300 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C65 1.43(2) . ?
C64 H64 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
Cl3 C13 1.789(13) . ?
O1 C22 1.213(10) . ?
O4 C26 1.340(10) . ?
O4 C56 1.438(12) . ?
O6 C26 1.193(10) . ?
N2 C14 1.428(10) . ?
N2 C16 1.389(10) . ?
N2 C22 1.370(10) . ?
C8 C10 1.512(11) . ?
C8 C20 1.551(10) . ?
C8 C22 1.527(11) . ?
C8 C35 1.534(12) . ?
C9 H9 0.9300 . ?
C9 C38 1.409(14) . ?
C9 C47 1.352(18) . ?
C10 C12 1.403(12) . ?
C10 C30 1.393(11) . ?
C12 C16 1.450(11) . ?
C12 C18 1.392(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C56 1.491(15) . ?
C14 C28 1.401(13) . ?
C14 C38 1.363(12) . ?
C16 C24 1.338(12) . ?
C18 H18 0.9300 . ?
C18 C36 1.395(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C26 1.508(12) . ?
C21 H21 0.9300 . ?
C21 C28 1.400(13) . ?
C21 C47 1.385(18) . ?
C24 H24 0.9300 . ?
C24 C28 1.430(13) . ?
C30 H30 0.9300 . ?
C30 C54 1.373(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C54 1.377(16) . ?
C38 H38 0.9300 . ?
C47 H47 0.9300 . ?
C54 H54 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?

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
C23 O2 C63 118.5(11) . . ?
C44 O8 C53 118.0(8) . . ?
C17 N1 C19 108.0(8) . . ?
C52 N1 C17 125.9(8) . . ?
C52 N1 C19 125.5(9) . . ?
C11 N3 C34 126.6(7) . . ?
C11 N3 C42 125.8(7) . . ?
C34 N3 C42 107.4(7) . . ?
C57 C2 H2 120.6 . . ?
C61 C2 H2 120.6 . . ?
C61 C2 C57 118.9(17) . . ?
C46 C3 H3 121.2 . . ?
C55 C3 H3 121.2 . . ?
C55 C3 C46 117.6(12) . . ?
C42 C5 H5 125.9 . . ?
C42 C5 C62 108.2(9) . . ?
C62 C5 H5 125.9 . . ?
H7A C7 H7B 108.0 . . ?
C23 C7 H7A 109.3 . . ?
C23 C7 H7B 109.3 . . ?
C23 C7 C39 111.5(8) . . ?
C39 C7 H7A 109.3 . . ?
C39 C7 H7B 109.3 . . ?
O9 C11 N3 120.3(9) . . ?
O9 C11 C39 121.4(9) . . ?
N3 C11 C39 118.3(7) . . ?
C17 C15 H15 125.8 . . ?
C17 C15 C61 108.5(12) . . ?
C61 C15 H15 125.8 . . ?
N1 C17 C32 119.5(8) . . ?
C15 C17 N1 109.0(10) . . ?
C15 C17 C32 131.5(11) . . ?
N1 C19 C61 106.0(10) . . ?
C31 C19 N1 130.7(12) . . ?
C31 C19 C61 123.3(11) . . ?
O2 C23 C7 112.7(10) . . ?
O5 C23 O2 123.7(11) . . ?
O5 C23 C7 123.5(10) . . ?
Cl1 C25 H25A 108.9 . . ?
Cl1 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C53 C25 Cl1 113.2(9) . . ?
C53 C25 H25A 108.9 . . ?
C53 C25 H25B 108.9 . . ?
C37 C27 H27 117.6 . . ?
C55 C27 H27 117.6 . . ?
C55 C27 C37 124.8(13) . . ?
C31 C29 H29 117.7 . . ?
C57 C29 H29 117.7 . . ?
C57 C29 C31 124.6(17) . . ?
C19 C31 C29 114.8(15) . . ?
C19 C31 H31 122.6 . . ?
C29 C31 H31 122.6 . . ?
C33 C32 C17 123.1(9) . . ?
C33 C32 C40 117.0(9) . . ?
C40 C32 C17 119.9(9) . . ?
C32 C33 H33 118.9 . . ?
C45 C33 C32 122.2(11) . . ?
C45 C33 H33 118.9 . . ?
C60 C34 N3 132.3(9) . . ?
C60 C34 C62 120.4(9) . . ?
C62 C34 N3 107.3(8) . . ?
C27 C37 H37 122.3 . . ?
C27 C37 C66 115.5(13) . . ?
C66 C37 H37 122.3 . . ?
C7 C39 C11 106.3(8) . . ?
C7 C39 C59 109.0(9) . . ?
C11 C39 C59 103.9(9) . . ?
C66 C39 C7 112.9(9) . . ?
C66 C39 C11 113.7(8) . . ?
C66 C39 C59 110.5(8) . . ?
C32 C40 C50 121.6(8) . . ?
C41 C40 C32 118.7(9) . . ?
C41 C40 C50 119.8(8) . . ?
C40 C41 H41 118.8 . . ?
C64 C41 C40 122.4(10) . . ?
C64 C41 H41 118.8 . . ?
N3 C42 C46 116.6(8) . . ?
C5 C42 N3 110.4(9) . . ?
C5 C42 C46 133.0(9) . . ?
C48 C43 H43 118.8 . . ?
C51 C43 H43 118.8 . . ?
C51 C43 C48 122.3(10) . . ?
O7 C44 O8 123.7(10) . . ?
O7 C44 C58 123.7(9) . . ?
O8 C44 C58 112.6(8) . . ?
C33 C45 H45 119.4 . . ?
C33 C45 C64 121.1(11) . . ?
C64 C45 H45 119.4 . . ?
C3 C46 C42 117.1(9) . . ?
C66 C46 C3 121.3(10) . . ?
C66 C46 C42 121.5(8) . . ?
C43 C48 H48 120.0 . . ?
C43 C48 C60 120.0(10) . . ?
C60 C48 H48 120.0 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
C40 C50 C49 109.8(8) . . ?
C40 C50 C52 115.2(8) . . ?
C40 C50 C58 109.7(7) . . ?
C49 C50 C52 105.7(8) . . ?
C49 C50 C58 110.8(8) . . ?
C58 C50 C52 105.5(7) . . ?
C43 C51 H51 120.9 . . ?
C43 C51 C62 118.1(10) . . ?
C62 C51 H51 120.9 . . ?
O3 C52 N1 120.5(10) . . ?
O3 C52 C50 122.1(9) . . ?
N1 C52 C50 117.3(9) . . ?
O8 C53 H53A 109.8 . . ?
O8 C53 H53B 109.8 . . ?
C25 C53 O8 109.3(10) . . ?
C25 C53 H53A 109.8 . . ?
C25 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
C3 C55 H55 119.2 . . ?
C27 C55 C3 121.5(12) . . ?
C27 C55 H55 119.2 . . ?
C2 C57 H57 119.2 . . ?
C29 C57 C2 121.5(15) . . ?
C29 C57 H57 119.2 . . ?
C44 C58 C50 113.6(8) . . ?
C44 C58 H58A 108.8 . . ?
C44 C58 H58B 108.8 . . ?
C50 C58 H58A 108.8 . . ?
C50 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C39 C59 H59A 109.5 . . ?
C39 C59 H59B 109.5 . . ?
C39 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C34 C60 C48 118.5(10) . . ?
C34 C60 H60 120.7 . . ?
C48 C60 H60 120.7 . . ?
C2 C61 C19 116.2(15) . . ?
C15 C61 C2 135.2(16) . . ?
C15 C61 C19 108.4(10) . . ?
C34 C62 C5 106.6(8) . . ?
C51 C62 C5 132.8(10) . . ?
C51 C62 C34 120.6(9) . . ?
O2 C63 H63A 109.3 . . ?
O2 C63 H63B 109.3 . . ?
O2 C63 C65 111.7(18) . . ?
H63A C63 H63B 107.9 . . ?
C65 C63 H63A 109.3 . . ?
C65 C63 H63B 109.3 . . ?
C41 C64 C45 118.6(10) . . ?
C41 C64 H64 120.7 . . ?
C45 C64 H64 120.7 . . ?
Cl2 C65 H65A 109.6 . . ?
Cl2 C65 H65B 109.6 . . ?
C63 C65 Cl2 110.1(16) . . ?
C63 C65 H65A 109.6 . . ?
C63 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C37 C66 C39 117.2(10) . . ?
C46 C66 C37 119.3(9) . . ?
C46 C66 C39 123.6(9) . . ?
C26 O4 C56 116.6(7) . . ?
C16 N2 C14 108.1(6) . . ?
C22 N2 C14 125.3(6) . . ?
C22 N2 C16 126.0(6) . . ?
C10 C8 C20 110.6(6) . . ?
C10 C8 C22 114.6(6) . . ?
C10 C8 C35 110.8(6) . . ?
C22 C8 C20 106.5(6) . . ?
C22 C8 C35 105.4(7) . . ?
C35 C8 C20 108.7(6) . . ?
C38 C9 H9 118.4 . . ?
C47 C9 H9 118.4 . . ?
C47 C9 C38 123.2(10) . . ?
C12 C10 C8 121.9(7) . . ?
C30 C10 C8 118.9(7) . . ?
C30 C10 C12 119.2(7) . . ?
C10 C12 C16 120.0(7) . . ?
C18 C12 C10 119.4(7) . . ?
C18 C12 C16 120.6(8) . . ?
Cl3 C13 H13A 109.8 . . ?
Cl3 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C56 C13 Cl3 109.5(8) . . ?
C56 C13 H13A 109.8 . . ?
C56 C13 H13B 109.8 . . ?
C28 C14 N2 105.1(7) . . ?
C38 C14 N2 131.0(8) . . ?
C38 C14 C28 123.9(8) . . ?
N2 C16 C12 118.6(7) . . ?
C24 C16 N2 110.6(7) . . ?
C24 C16 C12 130.8(8) . . ?
C12 C18 H18 120.1 . . ?
C12 C18 C36 119.8(9) . . ?
C36 C18 H18 120.1 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C26 C20 C8 110.8(6) . . ?
C26 C20 H20A 109.5 . . ?
C26 C20 H20B 109.5 . . ?
C28 C21 H21 120.6 . . ?
C47 C21 H21 120.6 . . ?
C47 C21 C28 118.8(11) . . ?
O1 C22 N2 121.1(7) . . ?
O1 C22 C8 120.5(7) . . ?
N2 C22 C8 118.3(6) . . ?
C16 C24 H24 126.5 . . ?
C16 C24 C28 107.0(8) . . ?
C28 C24 H24 126.5 . . ?
O4 C26 C20 111.5(7) . . ?
O6 C26 O4 123.1(9) . . ?
O6 C26 C20 125.4(8) . . ?
C14 C28 C24 109.1(7) . . ?
C21 C28 C14 118.3(9) . . ?
C21 C28 C24 132.5(10) . . ?
C10 C30 H30 119.3 . . ?
C54 C30 C10 121.4(9) . . ?
C54 C30 H30 119.3 . . ?
C8 C35 H35A 109.5 . . ?
C8 C35 H35B 109.5 . . ?
C8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C36 H36 119.6 . . ?
C54 C36 C18 120.8(9) . . ?
C54 C36 H36 119.6 . . ?
C9 C38 H38 122.4 . . ?
C14 C38 C9 115.2(10) . . ?
C14 C38 H38 122.4 . . ?
C9 C47 C21 120.5(10) . . ?
C9 C47 H47 119.7 . . ?
C21 C47 H47 119.7 . . ?
C30 C54 C36 119.3(9) . . ?
C30 C54 H54 120.3 . . ?
C36 C54 H54 120.3 . . ?
O4 C56 C13 109.5(9) . . ?
O4 C56 H56A 109.8 . . ?
O4 C56 H56B 109.8 . . ?
C13 C56 H56A 109.8 . . ?
C13 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C25 C53 O8 -76.2(11) . . . . ?
O2 C63 C65 Cl2 -75.6(19) . . . . ?
O7 C44 C58 C50 -21.5(13) . . . . ?
O8 C44 C58 C50 157.7(8) . . . . ?
O9 C11 C39 C7 50.8(13) . . . . ?
O9 C11 C39 C59 -64.1(13) . . . . ?
O9 C11 C39 C66 175.7(10) . . . . ?
N1 C17 C32 C33 -177.7(9) . . . . ?
N1 C17 C32 C40 2.0(13) . . . . ?
N1 C19 C31 C29 -175.0(12) . . . . ?
N1 C19 C61 C2 -178.0(11) . . . . ?
N1 C19 C61 C15 -1.4(12) . . . . ?
N3 C11 C39 C7 -131.1(9) . . . . ?
N3 C11 C39 C59 114.0(10) . . . . ?
N3 C11 C39 C66 -6.1(13) . . . . ?
N3 C34 C60 C48 178.8(10) . . . . ?
N3 C34 C62 C5 1.1(10) . . . . ?
N3 C34 C62 C51 -179.5(9) . . . . ?
N3 C42 C46 C3 -179.3(9) . . . . ?
N3 C42 C46 C66 2.0(14) . . . . ?
C3 C46 C66 C37 0.5(16) . . . . ?
C3 C46 C66 C39 179.7(10) . . . . ?
C5 C42 C46 C3 0.1(17) . . . . ?
C5 C42 C46 C66 -178.7(11) . . . . ?
C7 C39 C66 C37 -56.0(12) . . . . ?
C7 C39 C66 C46 124.9(11) . . . . ?
C11 N3 C34 C60 3.2(16) . . . . ?
C11 N3 C34 C62 -175.9(9) . . . . ?
C11 N3 C42 C5 175.3(9) . . . . ?
C11 N3 C42 C46 -5.2(13) . . . . ?
C11 C39 C66 C37 -177.3(9) . . . . ?
C11 C39 C66 C46 3.6(14) . . . . ?
C15 C17 C32 C33 2.9(17) . . . . ?
C15 C17 C32 C40 -177.4(11) . . . . ?
C17 N1 C19 C31 179.2(12) . . . . ?
C17 N1 C19 C61 0.1(11) . . . . ?
C17 N1 C52 O3 -173.7(10) . . . . ?
C17 N1 C52 C50 9.6(13) . . . . ?
C17 C15 C61 C2 177.9(15) . . . . ?
C17 C15 C61 C19 2.1(14) . . . . ?
C17 C32 C33 C45 -178.9(10) . . . . ?
C17 C32 C40 C41 179.3(9) . . . . ?
C17 C32 C40 C50 -1.0(13) . . . . ?
C19 N1 C17 C15 1.2(12) . . . . ?
C19 N1 C17 C32 -178.3(8) . . . . ?
C19 N1 C52 O3 -3.6(15) . . . . ?
C19 N1 C52 C50 179.7(8) . . . . ?
C23 O2 C63 C65 144.7(15) . . . . ?
C23 C7 C39 C11 70.4(10) . . . . ?
C23 C7 C39 C59 -178.2(9) . . . . ?
C23 C7 C39 C66 -55.0(11) . . . . ?
C27 C37 C66 C39 -179.8(11) . . . . ?
C27 C37 C66 C46 -0.6(17) . . . . ?
C31 C19 C61 C2 2.8(18) . . . . ?
C31 C19 C61 C15 179.5(11) . . . . ?
C31 C29 C57 C2 2(3) . . . . ?
C32 C33 C45 C64 0.5(19) . . . . ?
C32 C40 C41 C64 -1.3(15) . . . . ?
C32 C40 C50 C49 -115.4(10) . . . . ?
C32 C40 C50 C52 3.7(12) . . . . ?
C32 C40 C50 C58 122.6(9) . . . . ?
C33 C32 C40 C41 -1.0(13) . . . . ?
C33 C32 C40 C50 178.7(8) . . . . ?
C33 C45 C64 C41 -2.9(19) . . . . ?
C34 N3 C11 O9 -0.2(16) . . . . ?
C34 N3 C11 C39 -178.4(8) . . . . ?
C34 N3 C42 C5 0.2(11) . . . . ?
C34 N3 C42 C46 179.7(8) . . . . ?
C37 C27 C55 C3 -3(2) . . . . ?
C39 C7 C23 O2 159.4(9) . . . . ?
C39 C7 C23 O5 -20.1(14) . . . . ?
C40 C32 C33 C45 1.4(16) . . . . ?
C40 C41 C64 C45 3.3(17) . . . . ?
C40 C50 C52 O3 175.8(9) . . . . ?
C40 C50 C52 N1 -7.6(12) . . . . ?
C40 C50 C58 C44 -60.2(10) . . . . ?
C41 C40 C50 C49 64.3(11) . . . . ?
C41 C40 C50 C52 -176.5(8) . . . . ?
C41 C40 C50 C58 -57.7(11) . . . . ?
C42 N3 C11 O9 -174.4(9) . . . . ?
C42 N3 C11 C39 7.4(14) . . . . ?
C42 N3 C34 C60 178.3(10) . . . . ?
C42 N3 C34 C62 -0.9(10) . . . . ?
C42 C5 C62 C34 -1.0(11) . . . . ?
C42 C5 C62 C51 179.8(11) . . . . ?
C42 C46 C66 C37 179.2(10) . . . . ?
C42 C46 C66 C39 -1.6(15) . . . . ?
C43 C48 C60 C34 1.7(16) . . . . ?
C43 C51 C62 C5 179.2(11) . . . . ?
C43 C51 C62 C34 0.1(16) . . . . ?
C44 O8 C53 C25 154.6(10) . . . . ?
C46 C3 C55 C27 2(2) . . . . ?
C48 C43 C51 C62 -0.5(17) . . . . ?
C49 C50 C52 O3 -62.8(12) . . . . ?
C49 C50 C52 N1 113.8(9) . . . . ?
C49 C50 C58 C44 178.4(8) . . . . ?
C50 C40 C41 C64 178.9(10) . . . . ?
C51 C43 C48 C60 -0.5(18) . . . . ?
C52 N1 C17 C15 172.8(9) . . . . ?
C52 N1 C17 C32 -6.7(14) . . . . ?
C52 N1 C19 C31 7.6(18) . . . . ?
C52 N1 C19 C61 -171.5(9) . . . . ?
C52 C50 C58 C44 64.5(10) . . . . ?
C53 O8 C44 O7 -10.5(15) . . . . ?
C53 O8 C44 C58 170.3(8) . . . . ?
C55 C3 C46 C42 180.0(10) . . . . ?
C55 C3 C46 C66 -1.3(18) . . . . ?
C55 C27 C37 C66 2(2) . . . . ?
C57 C2 C61 C15 177.0(14) . . . . ?
C57 C2 C61 C19 -7.5(19) . . . . ?
C57 C29 C31 C19 -7(2) . . . . ?
C58 C50 C52 O3 54.6(12) . . . . ?
C58 C50 C52 N1 -128.7(9) . . . . ?
C59 C39 C66 C37 66.3(13) . . . . ?
C59 C39 C66 C46 -112.8(12) . . . . ?
C60 C34 C62 C5 -178.1(9) . . . . ?
C60 C34 C62 C51 1.2(15) . . . . ?
C61 C2 C57 C29 5(3) . . . . ?
C61 C15 C17 N1 -2.1(13) . . . . ?
C61 C15 C17 C32 177.4(11) . . . . ?
C61 C19 C31 C29 3.9(17) . . . . ?
C62 C5 C42 N3 0.5(11) . . . . ?
C62 C5 C42 C46 -178.9(10) . . . . ?
C62 C34 C60 C48 -2.1(14) . . . . ?
C63 O2 C23 O5 -5.3(17) . . . . ?
C63 O2 C23 C7 175.3(11) . . . . ?
Cl3 C13 C56 O4 -75.2(10) . . . . ?
N2 C14 C28 C21 179.9(8) . . . . ?
N2 C14 C28 C24 1.5(9) . . . . ?
N2 C14 C38 C9 177.9(9) . . . . ?
N2 C16 C24 C28 -0.1(10) . . . . ?
C8 C10 C12 C16 -1.8(11) . . . . ?
C8 C10 C12 C18 179.0(7) . . . . ?
C8 C10 C30 C54 179.4(8) . . . . ?
C8 C20 C26 O4 158.1(7) . . . . ?
C8 C20 C26 O6 -21.1(12) . . . . ?
C10 C8 C20 C26 -58.9(9) . . . . ?
C10 C8 C22 O1 175.9(8) . . . . ?
C10 C8 C22 N2 -7.1(10) . . . . ?
C10 C12 C16 N2 3.1(11) . . . . ?
C10 C12 C16 C24 -177.3(9) . . . . ?
C10 C12 C18 C36 -0.7(13) . . . . ?
C10 C30 C54 C36 3.6(15) . . . . ?
C12 C10 C30 C54 -2.0(13) . . . . ?
C12 C16 C24 C28 -179.8(8) . . . . ?
C12 C18 C36 C54 2.3(16) . . . . ?
C14 N2 C16 C12 -179.2(7) . . . . ?
C14 N2 C16 C24 1.0(9) . . . . ?
C14 N2 C22 O1 -3.0(13) . . . . ?
C14 N2 C22 C8 -180.0(7) . . . . ?
C16 N2 C14 C28 -1.5(8) . . . . ?
C16 N2 C14 C38 179.0(9) . . . . ?
C16 N2 C22 O1 -173.6(8) . . . . ?
C16 N2 C22 C8 9.4(12) . . . . ?
C16 C12 C18 C36 -179.9(8) . . . . ?
C16 C24 C28 C14 -0.9(10) . . . . ?
C16 C24 C28 C21 -179.0(10) . . . . ?
C18 C12 C16 N2 -177.8(8) . . . . ?
C18 C12 C16 C24 1.9(14) . . . . ?
C18 C36 C54 C30 -3.8(17) . . . . ?
C20 C8 C10 C12 124.1(8) . . . . ?
C20 C8 C10 C30 -57.4(9) . . . . ?
C20 C8 C22 O1 53.3(10) . . . . ?
C20 C8 C22 N2 -129.7(8) . . . . ?
C22 N2 C14 C28 -173.5(8) . . . . ?
C22 N2 C14 C38 7.0(14) . . . . ?
C22 N2 C16 C12 -7.3(11) . . . . ?
C22 N2 C16 C24 173.0(8) . . . . ?
C22 C8 C10 C12 3.7(10) . . . . ?
C22 C8 C10 C30 -177.8(7) . . . . ?
C22 C8 C20 C26 66.3(8) . . . . ?
C26 O4 C56 C13 156.5(9) . . . . ?
C28 C14 C38 C9 -1.5(13) . . . . ?
C28 C21 C47 C9 -3.4(17) . . . . ?
C30 C10 C12 C16 179.7(7) . . . . ?
C30 C10 C12 C18 0.5(12) . . . . ?
C35 C8 C10 C12 -115.4(8) . . . . ?
C35 C8 C10 C30 63.1(10) . . . . ?
C35 C8 C20 C26 179.4(7) . . . . ?
C35 C8 C22 O1 -62.0(10) . . . . ?
C35 C8 C22 N2 114.9(8) . . . . ?
C38 C9 C47 C21 1.3(18) . . . . ?
C38 C14 C28 C21 -0.6(14) . . . . ?
C38 C14 C28 C24 -179.0(8) . . . . ?
C47 C9 C38 C14 1.2(15) . . . . ?
C47 C21 C28 C14 3.1(15) . . . . ?
C47 C21 C28 C24 -179.0(10) . . . . ?
C56 O4 C26 O6 -10.2(13) . . . . ?
C56 O4 C26 C20 170.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_231014lwq_0m
_database_code_depnum_ccdc_archive 'CCDC 2323817'
loop_
_audit_author_name
_audit_author_address
Liwenqi
;Xinjiang University
China
;
_audit_update_record             
;
2024-01-06 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H11 Cl2 F2 O'
_chemical_formula_sum            'C20 H11 Cl2 F2 O'
_chemical_formula_weight         376.19
_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'
F F 0.0171 0.0103 '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                   8.872(3)
_cell_length_b                   10.069(3)
_cell_length_c                   10.305(3)
_cell_angle_alpha                111.594(5)
_cell_angle_beta                 96.066(5)
_cell_angle_gamma                104.973(5)
_cell_volume                     806.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1524
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0606 before and 0.0341 after correction.
The Ratio of minimum to maximum transmission is 0.7979.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             382
_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  0.0198
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4542
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.431
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_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                2220
_reflns_number_total             3236
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.065
_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)+(0.1199P)²+0.6083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2202
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C1(H1), C11(H11), C14(H14), C13(H13), C12(H12), C19(H19)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_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 0.72534(13) 1.08467(13) 0.79933(11) 0.0617(4) Uani 1 1 d . . . . .
Cl2 Cl 0.12382(15) 1.08990(15) 0.68473(12) 0.0680(4) Uani 1 1 d . . . . .
C9 C 0.3344(3) 0.6601(4) 0.3848(3) 0.0280(7) Uani 1 1 d . . . . .
F2 F -0.0956(4) 0.0995(3) 0.1122(4) 0.0859(10) Uani 1 1 d . . . . .
O1 O 0.0731(3) 0.5733(4) 0.2740(4) 0.0770(12) Uani 1 1 d . . . . .
F1 F 0.0806(4) 0.2657(4) 0.2995(4) 0.1004(12) Uani 1 1 d . . . . .
C4 C 0.3375(4) 0.7956(4) 0.4946(4) 0.0370(8) Uani 1 1 d . . . . .
C3 C 0.4963(4) 0.8627(4) 0.5776(4) 0.0398(8) Uani 1 1 d . . . . .
C10 C 0.5127(4) 0.5091(4) 0.3068(4) 0.0395(8) Uani 1 1 d . . . . .
C5 C 0.2191(5) 0.8604(5) 0.5255(4) 0.0452(9) Uani 1 1 d . . . . .
H5 H 0.114891 0.814082 0.470475 0.054 Uiso 1 1 calc R U . . .
C2 C 0.5340(5) 0.9999(4) 0.6941(4) 0.0412(9) Uani 1 1 d . . . . .
C8 C 0.4885(4) 0.6454(4) 0.4027(4) 0.0392(8) Uani 1 1 d . . . . .
C15 C 0.3890(5) 0.4002(4) 0.1921(4) 0.0439(9) Uani 1 1 d . . . . .
C7 C 0.5865(4) 0.7662(4) 0.5174(4) 0.0402(9) Uani 1 1 d . . . . .
H7 H 0.694272 0.783636 0.551517 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2630(5) 0.9969(5) 0.6417(4) 0.0447(9) Uani 1 1 d . . . . .
C1 C 0.4185(5) 1.0688(4) 0.7270(4) 0.0455(9) Uani 1 1 d . . . . .
H1 H 0.443836 1.161404 0.804623 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6596(5) 0.4840(5) 0.3299(5) 0.0499(10) Uani 1 1 d . . . . .
H11 H 0.743144 0.557084 0.404636 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2374(5) 0.4343(5) 0.1519(4) 0.0482(10) Uani 1 1 d . . . . .
C17 C 0.2034(5) 0.5569(5) 0.2746(5) 0.0495(10) Uani 1 1 d . . . . .
C14 C 0.4137(5) 0.2666(5) 0.1080(5) 0.0512(10) Uani 1 1 d . . . . .
H14 H 0.330999 0.191654 0.033558 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5575(6) 0.2439(5) 0.1331(5) 0.0568(11) Uani 1 1 d . . . . .
H13 H 0.571946 0.154354 0.075348 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6809(5) 0.3532(5) 0.2435(5) 0.0553(11) Uani 1 1 d . . . . .
H12 H 0.778958 0.337817 0.259346 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0927(5) 0.2950(5) 0.0905(5) 0.0603(12) Uani 1 1 d . . . . .
H19 H 0.044692 0.258102 -0.005983 0.072 Uiso 1 1 calc R U . . .
C20 C 0.0318(5) 0.2245(5) 0.1627(5) 0.0591(12) Uani 1 1 d . . . . .
C18 C 0.2569(6) 0.4945(6) 0.0339(5) 0.0624(12) Uani 1 1 d . . . . .
H18A H 0.350799 0.581693 0.067828 0.094 Uiso 1 1 calc R U . . .
H18B H 0.164519 0.521367 0.011085 0.094 Uiso 1 1 calc R U . . .
H18C H 0.267542 0.417546 -0.050303 0.094 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 C2 1.723(4) . ?
Cl2 C6 1.734(4) . ?
C9 C4 1.407(5) . ?
C9 C8 1.413(5) . ?
C9 C17 1.396(5) . ?
F2 C20 1.338(5) . ?
O1 C17 1.209(5) . ?
F1 C20 1.302(6) . ?
C4 C3 1.415(5) . ?
C4 C5 1.379(5) . ?
C3 C2 1.385(5) . ?
C3 C7 1.425(5) . ?
C10 C8 1.451(5) . ?
C10 C15 1.398(5) . ?
C10 C11 1.402(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(6) . ?
C2 C1 1.383(6) . ?
C8 C7 1.346(5) . ?
C15 C16 1.524(6) . ?
C15 C14 1.394(6) . ?
C7 H7 0.9300 . ?
C6 C1 1.400(5) . ?
C1 H1 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.365(6) . ?
C16 C17 1.529(6) . ?
C16 C19 1.503(6) . ?
C16 C18 1.553(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.368(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.378(6) . ?
C12 H12 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.275(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C9 C8 108.5(3) . . ?
C17 C9 C4 126.6(3) . . ?
C17 C9 C8 124.8(3) . . ?
C9 C4 C3 105.9(3) . . ?
C5 C4 C9 131.3(3) . . ?
C5 C4 C3 122.8(3) . . ?
C4 C3 C7 108.3(3) . . ?
C2 C3 C4 118.2(4) . . ?
C2 C3 C7 133.4(4) . . ?
C15 C10 C8 120.4(3) . . ?
C15 C10 C11 119.3(4) . . ?
C11 C10 C8 120.3(3) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 C4 116.5(4) . . ?
C6 C5 H5 121.7 . . ?
C3 C2 Cl1 119.8(3) . . ?
C1 C2 Cl1 119.8(3) . . ?
C1 C2 C3 120.4(3) . . ?
C9 C8 C10 118.7(3) . . ?
C7 C8 C9 109.2(3) . . ?
C7 C8 C10 132.0(3) . . ?
C10 C15 C16 120.2(3) . . ?
C14 C15 C10 118.6(4) . . ?
C14 C15 C16 121.0(4) . . ?
C3 C7 H7 126.0 . . ?
C8 C7 C3 108.1(3) . . ?
C8 C7 H7 126.0 . . ?
C5 C6 Cl2 119.7(3) . . ?
C5 C6 C1 123.0(4) . . ?
C1 C6 Cl2 117.2(3) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 H1 120.5 . . ?
C6 C1 H1 120.5 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C15 C16 C17 114.3(3) . . ?
C15 C16 C18 108.6(3) . . ?
C17 C16 C18 105.7(4) . . ?
C19 C16 C15 111.9(4) . . ?
C19 C16 C17 109.1(3) . . ?
C19 C16 C18 106.9(4) . . ?
C9 C17 C16 116.7(3) . . ?
O1 C17 C9 120.0(4) . . ?
O1 C17 C16 123.1(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 121.1(4) . . ?
C13 C14 H14 119.5 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C16 C19 H19 118.0 . . ?
C20 C19 C16 124.0(4) . . ?
C20 C19 H19 118.0 . . ?
F1 C20 F2 108.7(4) . . ?
C19 C20 F2 126.0(5) . . ?
C19 C20 F1 125.3(4) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Cl1 C2 C1 C6 -178.9(3) . . . . ?
Cl2 C6 C1 C2 -178.4(3) . . . . ?
C9 C4 C3 C2 179.6(3) . . . . ?
C9 C4 C3 C7 -0.4(4) . . . . ?
C9 C4 C5 C6 -179.3(4) . . . . ?
C9 C8 C7 C3 0.3(4) . . . . ?
C4 C9 C8 C10 176.3(3) . . . . ?
C4 C9 C8 C7 -0.6(4) . . . . ?
C4 C9 C17 O1 -6.4(7) . . . . ?
C4 C9 C17 C16 168.3(4) . . . . ?
C4 C3 C2 Cl1 179.3(3) . . . . ?
C4 C3 C2 C1 -0.2(6) . . . . ?
C4 C3 C7 C8 0.1(4) . . . . ?
C4 C5 C6 Cl2 177.7(3) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C3 C2 C1 C6 0.6(6) . . . . ?
C10 C8 C7 C3 -176.0(4) . . . . ?
C10 C15 C16 C17 -24.2(5) . . . . ?
C10 C15 C16 C19 -148.8(4) . . . . ?
C10 C15 C16 C18 93.5(4) . . . . ?
C10 C15 C14 C13 -2.3(6) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C5 C4 C3 C2 -0.6(6) . . . . ?
C5 C4 C3 C7 179.4(3) . . . . ?
C5 C6 C1 C2 -0.3(6) . . . . ?
C2 C3 C7 C8 -179.9(4) . . . . ?
C8 C9 C4 C3 0.6(4) . . . . ?
C8 C9 C4 C5 -179.2(4) . . . . ?
C8 C9 C17 O1 174.5(4) . . . . ?
C8 C9 C17 C16 -10.7(6) . . . . ?
C8 C10 C15 C16 10.0(6) . . . . ?
C8 C10 C15 C14 -176.0(4) . . . . ?
C8 C10 C11 C12 177.3(4) . . . . ?
C15 C10 C8 C9 5.0(6) . . . . ?
C15 C10 C8 C7 -179.0(4) . . . . ?
C15 C10 C11 C12 -1.5(6) . . . . ?
C15 C16 C17 C9 23.9(6) . . . . ?
C15 C16 C17 O1 -161.5(4) . . . . ?
C15 C16 C19 C20 68.5(6) . . . . ?
C15 C14 C13 C12 0.5(7) . . . . ?
C7 C3 C2 Cl1 -0.7(6) . . . . ?
C7 C3 C2 C1 179.8(4) . . . . ?
C11 C10 C8 C9 -173.7(4) . . . . ?
C11 C10 C8 C7 2.3(7) . . . . ?
C11 C10 C15 C16 -171.2(4) . . . . ?
C11 C10 C15 C14 2.8(6) . . . . ?
C16 C15 C14 C13 171.6(4) . . . . ?
C16 C19 C20 F2 -179.2(4) . . . . ?
C16 C19 C20 F1 3.2(9) . . . . ?
C17 C9 C4 C3 -178.6(4) . . . . ?
C17 C9 C4 C5 1.6(7) . . . . ?
C17 C9 C8 C10 -4.5(6) . . . . ?
C17 C9 C8 C7 178.6(4) . . . . ?
C17 C16 C19 C20 -58.9(6) . . . . ?
C14 C15 C16 C17 162.0(4) . . . . ?
C14 C15 C16 C19 37.4(5) . . . . ?
C14 C15 C16 C18 -80.4(5) . . . . ?
C14 C13 C12 C11 0.9(7) . . . . ?
C19 C16 C17 C9 150.0(4) . . . . ?
C19 C16 C17 O1 -35.4(6) . . . . ?
C18 C16 C17 C9 -95.4(4) . . . . ?
C18 C16 C17 O1 79.2(5) . . . . ?
C18 C16 C19 C20 -172.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
