# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_mo_0428_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2262413'
loop_
_audit_author_name
_audit_author_address
'Jia-Chen Xiang'
;Southeast University
China
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2023-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 Cl N O7, C H Cl3'
_chemical_formula_sum            'C29 H23 Cl4 N O7'
_chemical_formula_weight         639.28
_chemical_absolute_configuration ?
_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.7924(3)
_cell_length_b                   11.1413(5)
_cell_length_c                   12.0240(6)
_cell_angle_alpha                110.796(2)
_cell_angle_beta                 90.433(2)
_cell_angle_gamma                91.711(2)
_cell_volume                     724.95(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7438
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.0277
_exptl_absorpt_correction_T_min  0.0110
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0780 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.3971.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18929
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.003
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_min         2.143
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_standards_number         0
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4393
_reflns_number_total             5060
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1904 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²+0.0290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1408
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C4(H4), C5(H5), C14(H14), C18(H18), C21(H21), C25(H25)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_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 0.3211(3) 1.18942(15) 0.94834(14) 0.0468(4) Uani 1 1 d . . . . .
O1 O 0.8698(7) 0.5850(4) 0.5600(4) 0.0340(9) Uani 1 1 d . . . . .
O2 O 0.8071(7) 0.3735(4) 0.5072(4) 0.0363(9) Uani 1 1 d . . . . .
O3 O -0.2648(7) 0.6231(4) 0.1415(4) 0.0400(10) Uani 1 1 d . . . . .
O4 O -0.2431(7) 0.4019(4) 0.0782(4) 0.0367(10) Uani 1 1 d . . . . .
O5 O 0.1014(7) 0.0089(4) 0.3682(4) 0.0331(9) Uani 1 1 d . . . . .
O6 O 0.4026(7) -0.1206(3) 0.2115(3) 0.0308(9) Uani 1 1 d . . . . .
O7 O 0.6916(7) -0.0050(4) 0.1052(4) 0.0387(10) Uani 1 1 d . . . . .
N1 N 0.4012(9) 0.8309(5) 0.4526(4) 0.0342(11) Uani 1 1 d . . . . .
H1 H 0.4172 0.8650 0.3972 0.041 Uiso 1 1 calc R . . . .
C1 C 0.3168(9) 0.8690(5) 0.6609(5) 0.0303(12) Uani 1 1 d . . . . .
H1A H 0.2856 0.7798 0.6429 0.036 Uiso 1 1 calc R . . . .
C2 C 0.2993(10) 0.9515(6) 0.7755(5) 0.0352(13) Uani 1 1 d . . . . .
H2 H 0.2566 0.9200 0.8365 0.042 Uiso 1 1 calc R . . . .
C3 C 0.3450(11) 1.0834(6) 0.8025(5) 0.0367(13) Uani 1 1 d . . . . .
C4 C 0.4051(11) 1.1290(5) 0.7141(6) 0.0350(13) Uani 1 1 d . . . . .
H4 H 0.4349 1.2184 0.7327 0.042 Uiso 1 1 calc R . . . .
C5 C 0.4222(10) 1.0448(5) 0.5979(5) 0.0309(12) Uani 1 1 d . . . . .
H5 H 0.4633 1.0767 0.5369 0.037 Uiso 1 1 calc R . . . .
C6 C 0.3793(9) 0.9127(5) 0.5696(5) 0.0268(11) Uani 1 1 d . . . . .
C7 C 0.3992(9) 0.6963(5) 0.4179(5) 0.0254(11) Uani 1 1 d . . . . .
C8 C 0.5596(9) 0.6376(5) 0.4634(5) 0.0281(12) Uani 1 1 d . . . . .
C9 C 0.7581(10) 0.6948(5) 0.5475(5) 0.0326(13) Uani 1 1 d . . . . .
H9A H 0.8657 0.7438 0.5146 0.039 Uiso 1 1 calc R . . . .
H9B H 0.7033 0.7528 0.6252 0.039 Uiso 1 1 calc R . . . .
C10 C 0.7511(10) 0.4738(6) 0.4993(5) 0.0311(12) Uani 1 1 d . . . . .
C11 C 0.5595(9) 0.5034(5) 0.4314(5) 0.0270(11) Uani 1 1 d . . . . .
C12 C 0.4050(9) 0.4206(5) 0.3496(5) 0.0265(11) Uani 1 1 d . . . . .
C13 C 0.2412(9) 0.4795(5) 0.2975(5) 0.0258(11) Uani 1 1 d . . . . .
C14 C 0.0784(10) 0.3998(5) 0.2085(5) 0.0282(12) Uani 1 1 d . . . . .
H14 H 0.0805 0.3088 0.1828 0.034 Uiso 1 1 calc R . . . .
C15 C -0.0756(9) 0.4581(6) 0.1635(5) 0.0295(12) Uani 1 1 d . . . . .
C16 C -0.3771(10) 0.5046(6) 0.0686(6) 0.0352(13) Uani 1 1 d . . . . .
H16A H -0.3857 0.4997 -0.0152 0.042 Uiso 1 1 calc R . . . .
H16B H -0.5361 0.4985 0.0962 0.042 Uiso 1 1 calc R . . . .
C17 C -0.0883(10) 0.5927(6) 0.2012(5) 0.0314(13) Uani 1 1 d . . . . .
C18 C 0.0593(10) 0.6724(5) 0.2835(5) 0.0282(12) Uani 1 1 d . . . . .
H18 H 0.0481 0.7630 0.3078 0.034 Uiso 1 1 calc R . . . .
C19 C 0.2330(9) 0.6171(5) 0.3331(5) 0.0252(11) Uani 1 1 d . . . . .
C20 C 0.4065(9) 0.2770(5) 0.3132(5) 0.0248(11) Uani 1 1 d . . . . .
C21 C 0.2497(10) 0.2149(5) 0.3634(5) 0.0291(12) Uani 1 1 d . . . . .
H21 H 0.1460 0.2631 0.4220 0.035 Uiso 1 1 calc R . . . .
C22 C 0.2462(10) 0.0811(5) 0.3269(5) 0.0281(12) Uani 1 1 d . . . . .
C23 C 0.4027(10) 0.0107(5) 0.2417(5) 0.0271(11) Uani 1 1 d . . . . .
C24 C 0.5550(10) 0.0738(5) 0.1914(5) 0.0309(12) Uani 1 1 d . . . . .
C25 C 0.5596(9) 0.2069(5) 0.2274(5) 0.0288(12) Uani 1 1 d . . . . .
H25 H 0.6666 0.2500 0.1938 0.035 Uiso 1 1 calc R . . . .
C26 C 0.8594(11) 0.0536(6) 0.0531(6) 0.0404(15) Uani 1 1 d . . . . .
H26A H 0.9312 -0.0126 -0.0133 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.9780 0.0992 0.1130 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.7844 0.1146 0.0238 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.2878(13) -0.1894(5) 0.1013(6) 0.0406(15) Uani 1 1 d . . . . .
H27A H 0.3660 -0.1706 0.0371 0.061 Uiso 1 1 calc GR . . . .
H27B H 0.1271 -0.1634 0.1047 0.061 Uiso 1 1 calc GR . . . .
H27C H 0.2910 -0.2818 0.0861 0.061 Uiso 1 1 calc GR . . . .
C28 C -0.0713(11) 0.0729(6) 0.4498(7) 0.0434(16) Uani 1 1 d . . . . .
H28A H -0.1763 0.1141 0.4112 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.0025 0.1383 0.5197 0.065 Uiso 1 1 calc GR . . . .
H28C H -0.1587 0.0104 0.4747 0.065 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.3781(4) 0.5625(4) 0.7588(3) 0.0979(10) Uani 1 1 d . . . . .
Cl3 Cl 0.0583(4) 0.4193(2) 0.8501(2) 0.0765(7) Uani 1 1 d . . . . .
Cl4 Cl -0.0570(4) 0.66809(19) 0.84940(18) 0.0635(6) Uani 1 1 d . . . . .
C29 C 0.0841(13) 0.5235(8) 0.7719(7) 0.0548(19) Uani 1 1 d . . . . .
H29 H 0.0121 0.4822 0.6908 0.066 Uiso 1 1 calc R . . . .


_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 C3 1.741(6) . ?
O1 C9 1.454(7) . ?
O1 C10 1.357(7) . ?
O2 C10 1.208(7) . ?
O3 C16 1.433(8) . ?
O3 C17 1.363(7) . ?
O4 C15 1.370(7) . ?
O4 C16 1.439(7) . ?
O5 C22 1.359(7) . ?
O5 C28 1.426(7) . ?
O6 C23 1.376(6) . ?
O6 C27 1.422(8) . ?
O7 C24 1.371(7) . ?
O7 C26 1.423(7) . ?
N1 H1 0.8800 . ?
N1 C6 1.388(7) . ?
N1 C7 1.407(7) . ?
C1 H1A 0.9500 . ?
C1 C2 1.365(8) . ?
C1 C6 1.396(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.404(9) . ?
C3 C4 1.374(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(8) . ?
C7 C8 1.368(8) . ?
C7 C19 1.428(8) . ?
C8 C9 1.494(8) . ?
C8 C11 1.405(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.485(8) . ?
C11 C12 1.383(8) . ?
C12 C13 1.429(7) . ?
C12 C20 1.501(7) . ?
C13 C14 1.443(8) . ?
C13 C19 1.440(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.338(8) . ?
C15 C17 1.408(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.349(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.427(8) . ?
C20 C21 1.391(8) . ?
C20 C25 1.394(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(8) . ?
C22 C23 1.404(8) . ?
C23 C24 1.383(8) . ?
C24 C25 1.388(8) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Cl2 C29 1.767(8) . ?
Cl3 C29 1.738(8) . ?
Cl4 C29 1.776(8) . ?
C29 H29 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O1 C9 111.2(4) . . ?
C17 O3 C16 107.0(4) . . ?
C15 O4 C16 106.4(4) . . ?
C22 O5 C28 118.0(4) . . ?
C23 O6 C27 113.7(4) . . ?
C24 O7 C26 117.8(4) . . ?
C6 N1 H1 118.3 . . ?
C6 N1 C7 123.3(5) . . ?
C7 N1 H1 118.3 . . ?
C2 C1 H1A 119.3 . . ?
C2 C1 C6 121.4(5) . . ?
C6 C1 H1A 119.3 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 Cl1 119.7(5) . . ?
C4 C3 Cl1 120.0(5) . . ?
C4 C3 C2 120.3(6) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C1 122.8(5) . . ?
N1 C6 C5 118.8(5) . . ?
C1 C6 C5 118.4(5) . . ?
N1 C7 C19 121.1(5) . . ?
C8 C7 N1 120.6(5) . . ?
C8 C7 C19 118.2(5) . . ?
C7 C8 C9 129.8(5) . . ?
C7 C8 C11 121.7(5) . . ?
C11 C8 C9 108.4(5) . . ?
O1 C9 C8 104.5(4) . . ?
O1 C9 H9A 110.8 . . ?
O1 C9 H9B 110.8 . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
O1 C10 C11 108.3(5) . . ?
O2 C10 O1 120.6(5) . . ?
O2 C10 C11 131.1(6) . . ?
C8 C11 C10 107.3(5) . . ?
C12 C11 C8 123.3(5) . . ?
C12 C11 C10 129.4(5) . . ?
C11 C12 C13 115.9(5) . . ?
C11 C12 C20 123.7(5) . . ?
C13 C12 C20 120.4(5) . . ?
C12 C13 C14 119.5(5) . . ?
C12 C13 C19 121.3(5) . . ?
C19 C13 C14 119.2(5) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 117.9(5) . . ?
C15 C14 H14 121.0 . . ?
O4 C15 C17 109.4(5) . . ?
C14 C15 O4 127.7(5) . . ?
C14 C15 C17 122.8(5) . . ?
O3 C16 O4 107.4(4) . . ?
O3 C16 H16A 110.2 . . ?
O3 C16 H16B 110.2 . . ?
O4 C16 H16A 110.2 . . ?
O4 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
O3 C17 C15 109.3(5) . . ?
C18 C17 O3 128.5(5) . . ?
C18 C17 C15 122.1(5) . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.2(5) . . ?
C19 C18 H18 120.9 . . ?
C7 C19 C13 119.4(5) . . ?
C18 C19 C7 120.9(5) . . ?
C18 C19 C13 119.7(5) . . ?
C21 C20 C12 119.4(5) . . ?
C21 C20 C25 120.6(5) . . ?
C25 C20 C12 120.0(5) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(5) . . ?
C22 C21 H21 120.3 . . ?
O5 C22 C21 125.2(5) . . ?
O5 C22 C23 114.8(5) . . ?
C21 C22 C23 119.9(5) . . ?
O6 C23 C22 118.7(5) . . ?
O6 C23 C24 121.4(5) . . ?
C24 C23 C22 119.9(5) . . ?
O7 C24 C23 114.8(5) . . ?
O7 C24 C25 124.8(5) . . ?
C23 C24 C25 120.4(5) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.7(5) . . ?
C24 C25 H25 120.1 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl2 C29 Cl4 108.1(5) . . ?
Cl2 C29 H29 109.5 . . ?
Cl3 C29 Cl2 110.4(4) . . ?
Cl3 C29 Cl4 109.7(4) . . ?
Cl3 C29 H29 109.5 . . ?
Cl4 C29 H29 109.5 . . ?

_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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2268279'
loop_
_audit_author_name
_audit_author_address
'Jia-Chen Xiang'
;Southeast University
China
;
_audit_update_record             
;
2023-06-07 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H25 Cl6 N O9'
_chemical_formula_weight         768.22

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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.6452(6)
_cell_length_b                   12.0393(3)
_cell_length_c                   24.3383(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.136(2)
_cell_angle_gamma                90
_cell_volume                     6918.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    5424
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      56.37

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.990
_shelx_estimated_absorpt_T_min   0.586
_shelx_estimated_absorpt_T_max   0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33741
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.637
_diffrn_reflns_theta_max         68.575
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6341
_reflns_number_gt                3699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1913P)²+1.0892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00040(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6341
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_ref         0.3066
_refine_ls_wR_factor_gt          0.2709
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5508(4) 0.2632(7) 0.4868(4) 0.137(3) Uani 1 1 d . . . . .
H1A H 0.5310 0.3002 0.4566 0.205 Uiso 1 1 calc R U . . .
H1B H 0.5577 0.3148 0.5166 0.205 Uiso 1 1 calc R U . . .
H1C H 0.5283 0.2026 0.4990 0.205 Uiso 1 1 calc R U . . .
C2 C 0.6357(2) 0.2928(4) 0.44149(19) 0.0732(13) Uani 1 1 d . . . . .
C3 C 0.6238(2) 0.4057(3) 0.43247(19) 0.0685(11) Uani 1 1 d . . . . .
H3 H 0.5918 0.4375 0.4465 0.082 Uiso 1 1 calc R U . . .
C4 C 0.65977(19) 0.4693(3) 0.40279(16) 0.0585(10) Uani 1 1 d . . . . .
C5 C 0.7076(2) 0.4224(3) 0.38229(18) 0.0652(11) Uani 1 1 d . . . . .
H5 H 0.7315 0.4656 0.3619 0.078 Uiso 1 1 calc R U . . .
C6 C 0.7205(2) 0.3106(3) 0.39191(19) 0.0686(12) Uani 1 1 d . . . . .
C7 C 0.6837(2) 0.2456(3) 0.42049(19) 0.0686(12) Uani 1 1 d . . . . .
C8 C 0.7371(3) 0.1034(5) 0.4659(3) 0.124(3) Uani 1 1 d . . . . .
H8A H 0.7533 0.0340 0.4554 0.186 Uiso 1 1 calc R U . . .
H8B H 0.7222 0.0962 0.5016 0.186 Uiso 1 1 calc R U . . .
H8C H 0.7659 0.1599 0.4670 0.186 Uiso 1 1 calc R U . . .
C9 C 0.8096(3) 0.3238(6) 0.3541(4) 0.123(3) Uani 1 1 d . . . . .
H9A H 0.7961 0.3593 0.3205 0.185 Uiso 1 1 calc R U . . .
H9B H 0.8417 0.2782 0.3471 0.185 Uiso 1 1 calc R U . . .
H9C H 0.8205 0.3793 0.3809 0.185 Uiso 1 1 calc R U . . .
C10 C 0.6212(2) 0.5655(4) 0.28790(18) 0.0694(11) Uani 1 1 d . . . . .
C11 C 0.63158(18) 0.6270(3) 0.33915(16) 0.0580(10) Uani 1 1 d . . . . .
C12 C 0.62247(19) 0.7390(3) 0.32779(17) 0.0604(10) Uani 1 1 d . . . . .
C13 C 0.62974(18) 0.8185(3) 0.36688(17) 0.0569(9) Uani 1 1 d . . . . .
C14 C 0.64431(18) 0.7862(3) 0.42226(17) 0.0570(9) Uani 1 1 d . . . . .
C15 C 0.65434(18) 0.6702(3) 0.43436(16) 0.0563(9) Uani 1 1 d . . . . .
C16 C 0.64754(17) 0.5889(3) 0.39182(16) 0.0554(9) Uani 1 1 d . . . . .
C17 C 0.67383(19) 0.6388(3) 0.48846(17) 0.0611(10) Uani 1 1 d . . . . .
H17 H 0.6809 0.5648 0.4974 0.073 Uiso 1 1 calc R U . . .
C18 C 0.68172(19) 0.7193(4) 0.52616(17) 0.0640(10) Uani 1 1 d . . . . .
C19 C 0.6700(2) 0.8324(3) 0.51474(18) 0.0661(11) Uani 1 1 d . . . . .
C20 C 0.65180(19) 0.8676(3) 0.46485(17) 0.0634(10) Uani 1 1 d . . . . .
H20 H 0.6443 0.9423 0.4580 0.076 Uiso 1 1 calc R U . . .
C21 C 0.7001(3) 0.8176(4) 0.6036(2) 0.0821(14) Uani 1 1 d . . . . .
H21A H 0.7372 0.8379 0.6194 0.098 Uiso 1 1 calc R U . . .
H21B H 0.6735 0.8188 0.6325 0.098 Uiso 1 1 calc R U . . .
C22 C 0.6058(3) 0.7507(4) 0.26823(19) 0.0821(15) Uani 1 1 d . . . . .
H22A H 0.5686 0.7845 0.2631 0.099 Uiso 1 1 calc R U . . .
H22B H 0.6329 0.7961 0.2499 0.099 Uiso 1 1 calc R U . . .
C23 C 0.65299(19) 0.9884(3) 0.32774(17) 0.0594(10) Uani 1 1 d . . . . .
C24 C 0.7084(2) 0.9506(4) 0.3130(2) 0.0735(12) Uani 1 1 d . . . . .
H24 H 0.7213 0.8814 0.3253 0.088 Uiso 1 1 calc R U . . .
C25 C 0.7410(2) 1.0118(4) 0.2826(2) 0.0811(13) Uani 1 1 d . . . . .
H25 H 0.7760 0.9842 0.2735 0.097 Uiso 1 1 calc R U . . .
C26 C 0.7236(2) 1.1207(4) 0.2632(2) 0.0746(12) Uani 1 1 d . . . . .
C27 C 0.6695(2) 1.1639(4) 0.27875(18) 0.0707(12) Uani 1 1 d . . . . .
H27 H 0.6580 1.2345 0.2674 0.085 Uiso 1 1 calc R U . . .
C28 C 0.63566(19) 1.1023(3) 0.30964(17) 0.0597(10) Uani 1 1 d . . . . .
C29 C 0.5645(2) 1.2407(3) 0.3103(2) 0.0846(15) Uani 1 1 d . . . . .
H29A H 0.5634 1.2475 0.2710 0.127 Uiso 1 1 calc R U . . .
H29B H 0.5895 1.2961 0.3265 0.127 Uiso 1 1 calc R U . . .
H29C H 0.5272 1.2512 0.3230 0.127 Uiso 1 1 calc R U . . .
C30 C 0.4823(3) 0.9727(5) 0.3641(2) 0.0898(15) Uani 1 1 d . . . . .
H30 H 0.5216 0.9947 0.3590 0.108 Uiso 1 1 calc R U . . .
C31 C 0.5744(3) 0.4745(5) 0.1468(3) 0.1013(18) Uani 1 1 d . . . . .
H31 H 0.5877 0.4826 0.1854 0.122 Uiso 1 1 calc R U . . .
Cl1 Cl 0.50675(10) 0.5289(2) 0.14013(17) 0.1951(15) Uani 1 1 d . . . . .
Cl2 Cl 0.62193(14) 0.5437(2) 0.10745(13) 0.1764(12) Uani 1 1 d . . . . .
Cl3 Cl 0.57385(11) 0.33414(18) 0.13157(14) 0.1724(12) Uani 1 1 d . . . . .
Cl4 Cl 0.45996(16) 1.0272(2) 0.42472(12) 0.1751(11) Uani 1 1 d . . . . .
Cl5 Cl 0.43728(13) 1.02776(17) 0.31036(11) 0.1618(11) Uani 1 1 d . . . . .
Cl6 Cl 0.47657(8) 0.82743(12) 0.36334(8) 0.1108(6) Uani 1 1 d . . . . .
N1 N 0.61726(15) 0.9317(3) 0.35417(14) 0.0609(8) Uani 1 1 d . . . . .
O1 O 0.68268(17) 0.8946(3) 0.56121(14) 0.0858(10) Uani 1 1 d . . . . .
O2 O 0.70203(17) 0.7096(3) 0.58011(13) 0.0811(9) Uani 1 1 d . . . . .
O3 O 0.60520(17) 0.6397(3) 0.24716(13) 0.0842(10) Uani 1 1 d . . . . .
O4 O 0.62442(17) 0.4679(2) 0.27651(14) 0.0804(10) Uani 1 1 d . . . . .
O5 O 0.6030(2) 0.2221(3) 0.4697(2) 0.1095(14) Uani 1 1 d . . . . .
O6 O 0.69313(17) 0.1333(2) 0.42717(16) 0.0897(11) Uani 1 1 d . . . . .
O7 O 0.76659(17) 0.2578(3) 0.37396(17) 0.0883(11) Uani 1 1 d . . . . .
O8 O 0.7535(2) 1.1759(3) 0.23283(18) 0.1049(13) Uani 1 1 d . . . . .
O9 O 0.58505(14) 1.1307(2) 0.32623(14) 0.0710(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O5 1.412(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O5 1.361(6) . ?
C2 C7 1.392(7) . ?
C2 C3 1.402(6) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 C16 1.490(5) . ?
C5 C6 1.396(6) . ?
C5 H5 0.9300 . ?
C6 O7 1.355(6) . ?
C6 C7 1.387(7) . ?
C7 O6 1.378(5) . ?
C8 O6 1.412(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O7 1.398(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O4 1.210(5) . ?
C10 O3 1.372(5) . ?
C10 C11 1.460(6) . ?
C11 C12 1.391(5) . ?
C11 C16 1.394(6) . ?
C12 C13 1.354(6) . ?
C12 C22 1.488(6) . ?
C13 N1 1.426(4) . ?
C13 C14 1.427(6) . ?
C14 C20 1.431(6) . ?
C14 C15 1.444(5) . ?
C15 C17 1.422(6) . ?
C15 C16 1.428(5) . ?
C17 C18 1.341(6) . ?
C17 H17 0.9300 . ?
C18 O2 1.378(5) . ?
C18 C19 1.414(6) . ?
C19 C20 1.335(6) . ?
C19 O1 1.376(5) . ?
C20 H20 0.9300 . ?
C21 O2 1.422(6) . ?
C21 O1 1.430(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O3 1.432(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N1 1.285(5) . ?
C23 C24 1.449(6) . ?
C23 C28 1.492(5) . ?
C24 C25 1.323(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.446(7) . ?
C25 H25 0.9300 . ?
C26 O8 1.244(6) . ?
C26 C27 1.450(7) . ?
C27 C28 1.349(6) . ?
C27 H27 0.9300 . ?
C28 O9 1.328(5) . ?
C29 O9 1.456(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 Cl4 1.724(7) . ?
C30 Cl6 1.754(6) . ?
C30 Cl5 1.770(6) . ?
C30 H30 0.9800 . ?
C31 Cl1 1.727(7) . ?
C31 Cl2 1.729(7) . ?
C31 Cl3 1.730(7) . ?
C31 H31 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
O5 C1 H1A 109.5 . . ?
O5 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O5 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O5 C2 C7 115.3(4) . . ?
O5 C2 C3 124.8(5) . . ?
C7 C2 C3 119.9(4) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 C16 120.8(4) . . ?
C5 C4 C16 119.0(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
O7 C6 C7 115.8(4) . . ?
O7 C6 C5 124.8(5) . . ?
C7 C6 C5 119.4(4) . . ?
O6 C7 C6 120.7(5) . . ?
O6 C7 C2 119.2(4) . . ?
C6 C7 C2 120.1(4) . . ?
O6 C8 H8A 109.5 . . ?
O6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O7 C9 H9A 109.5 . . ?
O7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O3 119.0(4) . . ?
O4 C10 C11 132.7(4) . . ?
O3 C10 C11 108.3(3) . . ?
C12 C11 C16 122.2(4) . . ?
C12 C11 C10 107.7(4) . . ?
C16 C11 C10 130.0(4) . . ?
C13 C12 C11 122.2(4) . . ?
C13 C12 C22 129.4(3) . . ?
C11 C12 C22 108.4(4) . . ?
C12 C13 N1 120.5(4) . . ?
C12 C13 C14 119.1(3) . . ?
N1 C13 C14 120.1(3) . . ?
C13 C14 C20 120.8(3) . . ?
C13 C14 C15 119.0(3) . . ?
C20 C14 C15 120.2(4) . . ?
C17 C15 C16 120.4(3) . . ?
C17 C15 C14 119.2(4) . . ?
C16 C15 C14 120.3(3) . . ?
C11 C16 C15 117.1(3) . . ?
C11 C16 C4 121.5(3) . . ?
C15 C16 C4 121.3(3) . . ?
C18 C17 C15 117.8(4) . . ?
C18 C17 H17 121.1 . . ?
C15 C17 H17 121.1 . . ?
C17 C18 O2 128.2(4) . . ?
C17 C18 C19 122.9(4) . . ?
O2 C18 C19 108.9(4) . . ?
C20 C19 O1 128.3(4) . . ?
C20 C19 C18 122.3(4) . . ?
O1 C19 C18 109.3(4) . . ?
C19 C20 C14 117.5(4) . . ?
C19 C20 H20 121.2 . . ?
C14 C20 H20 121.2 . . ?
O2 C21 O1 108.5(4) . . ?
O2 C21 H21A 110.0 . . ?
O1 C21 H21A 110.0 . . ?
O2 C21 H21B 110.0 . . ?
O1 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
O3 C22 C12 104.9(3) . . ?
O3 C22 H22A 110.8 . . ?
C12 C22 H22A 110.8 . . ?
O3 C22 H22B 110.8 . . ?
C12 C22 H22B 110.8 . . ?
H22A C22 H22B 108.8 . . ?
N1 C23 C24 125.8(4) . . ?
N1 C23 C28 117.3(4) . . ?
C24 C23 C28 117.0(4) . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 121.6(5) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
O8 C26 C25 121.2(5) . . ?
O8 C26 C27 120.2(5) . . ?
C25 C26 C27 118.6(4) . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
O9 C28 C27 126.8(4) . . ?
O9 C28 C23 112.6(3) . . ?
C27 C28 C23 120.6(4) . . ?
O9 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl4 C30 Cl6 111.2(3) . . ?
Cl4 C30 Cl5 106.9(4) . . ?
Cl6 C30 Cl5 108.8(3) . . ?
Cl4 C30 H30 110.0 . . ?
Cl6 C30 H30 110.0 . . ?
Cl5 C30 H30 110.0 . . ?
Cl1 C31 Cl2 113.1(4) . . ?
Cl1 C31 Cl3 110.8(4) . . ?
Cl2 C31 Cl3 110.4(4) . . ?
Cl1 C31 H31 107.4 . . ?
Cl2 C31 H31 107.4 . . ?
Cl3 C31 H31 107.4 . . ?
C23 N1 C13 118.8(4) . . ?
C19 O1 C21 106.3(4) . . ?
C18 O2 C21 106.7(3) . . ?
C10 O3 C22 110.6(3) . . ?
C2 O5 C1 117.3(5) . . ?
C7 O6 C8 115.9(4) . . ?
C6 O7 C9 117.2(4) . . ?
C28 O9 C29 116.5(3) . . ?

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
O5 C2 C3 C4 -179.4(4) . . . . ?
C7 C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C2 C3 C4 C16 178.9(4) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C16 C4 C5 C6 179.8(4) . . . . ?
C4 C5 C6 O7 -179.4(4) . . . . ?
C4 C5 C6 C7 2.5(7) . . . . ?
O7 C6 C7 O6 -3.0(6) . . . . ?
C5 C6 C7 O6 175.3(4) . . . . ?
O7 C6 C7 C2 178.8(4) . . . . ?
C5 C6 C7 C2 -2.9(7) . . . . ?
O5 C2 C7 O6 3.0(6) . . . . ?
C3 C2 C7 O6 -176.6(4) . . . . ?
O5 C2 C7 C6 -178.8(4) . . . . ?
C3 C2 C7 C6 1.6(7) . . . . ?
O4 C10 C11 C12 178.6(5) . . . . ?
O3 C10 C11 C12 -1.1(5) . . . . ?
O4 C10 C11 C16 -1.7(9) . . . . ?
O3 C10 C11 C16 178.7(4) . . . . ?
C16 C11 C12 C13 1.5(7) . . . . ?
C10 C11 C12 C13 -178.7(4) . . . . ?
C16 C11 C12 C22 -179.7(4) . . . . ?
C10 C11 C12 C22 0.1(5) . . . . ?
C11 C12 C13 N1 -176.9(4) . . . . ?
C22 C12 C13 N1 4.6(8) . . . . ?
C11 C12 C13 C14 -3.4(7) . . . . ?
C22 C12 C13 C14 178.0(5) . . . . ?
C12 C13 C14 C20 -179.4(4) . . . . ?
N1 C13 C14 C20 -5.9(6) . . . . ?
C12 C13 C14 C15 3.9(6) . . . . ?
N1 C13 C14 C15 177.3(4) . . . . ?
C13 C14 C15 C17 174.4(4) . . . . ?
C20 C14 C15 C17 -2.5(6) . . . . ?
C13 C14 C15 C16 -2.5(6) . . . . ?
C20 C14 C15 C16 -179.3(4) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C10 C11 C16 C15 -179.8(4) . . . . ?
C12 C11 C16 C4 -177.1(4) . . . . ?
C10 C11 C16 C4 3.2(7) . . . . ?
C17 C15 C16 C11 -176.2(4) . . . . ?
C14 C15 C16 C11 0.6(6) . . . . ?
C17 C15 C16 C4 0.8(6) . . . . ?
C14 C15 C16 C4 177.6(4) . . . . ?
C3 C4 C16 C11 -110.3(5) . . . . ?
C5 C4 C16 C11 69.1(6) . . . . ?
C3 C4 C16 C15 72.8(6) . . . . ?
C5 C4 C16 C15 -107.8(5) . . . . ?
C16 C15 C17 C18 177.2(4) . . . . ?
C14 C15 C17 C18 0.4(6) . . . . ?
C15 C17 C18 O2 -177.5(4) . . . . ?
C15 C17 C18 C19 1.8(7) . . . . ?
C17 C18 C19 C20 -2.1(7) . . . . ?
O2 C18 C19 C20 177.3(4) . . . . ?
C17 C18 C19 O1 -179.6(4) . . . . ?
O2 C18 C19 O1 -0.1(5) . . . . ?
O1 C19 C20 C14 176.9(4) . . . . ?
C18 C19 C20 C14 0.0(7) . . . . ?
C13 C14 C20 C19 -174.5(4) . . . . ?
C15 C14 C20 C19 2.2(6) . . . . ?
C13 C12 C22 O3 179.5(5) . . . . ?
C11 C12 C22 O3 0.8(6) . . . . ?
N1 C23 C24 C25 175.5(5) . . . . ?
C28 C23 C24 C25 -3.3(7) . . . . ?
C23 C24 C25 C26 1.1(8) . . . . ?
C24 C25 C26 O8 -177.2(5) . . . . ?
C24 C25 C26 C27 1.4(8) . . . . ?
O8 C26 C27 C28 177.1(5) . . . . ?
C25 C26 C27 C28 -1.6(7) . . . . ?
C26 C27 C28 O9 -179.1(4) . . . . ?
C26 C27 C28 C23 -0.7(6) . . . . ?
N1 C23 C28 O9 2.8(5) . . . . ?
C24 C23 C28 O9 -178.3(4) . . . . ?
N1 C23 C28 C27 -175.8(4) . . . . ?
C24 C23 C28 C27 3.1(6) . . . . ?
C24 C23 N1 C13 -5.6(6) . . . . ?
C28 C23 N1 C13 173.3(3) . . . . ?
C12 C13 N1 C23 -77.8(5) . . . . ?
C14 C13 N1 C23 108.8(5) . . . . ?
C20 C19 O1 C21 179.9(5) . . . . ?
C18 C19 O1 C21 -2.9(5) . . . . ?
O2 C21 O1 C19 4.8(5) . . . . ?
C17 C18 O2 C21 -177.5(5) . . . . ?
C19 C18 O2 C21 3.1(5) . . . . ?
O1 C21 O2 C18 -4.9(5) . . . . ?
O4 C10 O3 C22 -178.0(5) . . . . ?
C11 C10 O3 C22 1.7(6) . . . . ?
C12 C22 O3 C10 -1.6(6) . . . . ?
C7 C2 O5 C1 -173.6(6) . . . . ?
C3 C2 O5 C1 6.0(9) . . . . ?
C6 C7 O6 C8 74.6(7) . . . . ?
C2 C7 O6 C8 -107.2(6) . . . . ?
C7 C6 O7 C9 -168.6(6) . . . . ?
C5 C6 O7 C9 13.2(8) . . . . ?
C27 C28 O9 C29 -1.4(6) . . . . ?
C23 C28 O9 C29 -179.8(4) . . . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.083

