# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2m
_database_code_depnum_ccdc_archive 'CCDC 2323488'
loop_
_audit_author_name
_audit_author_address
cagea
;University of South China
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2019-12-03
_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         '0.5(C2 H4 Cl4), C51 H51 N3 O12'
_chemical_formula_sum            'C52 H53 Cl2 N3 O12'
_chemical_formula_weight         982.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 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'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   22.6288(6)
_cell_length_b                   14.0186(4)
_cell_length_c                   17.8883(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.3280(10)
_cell_angle_gamma                90
_cell_volume                     5498.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    99.23
_cell_measurement_theta_max      59.115
_cell_measurement_theta_min      3.743
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0915 before and 0.0558 after correction. The Ratio of minimum to maximum transmission is 0.7765. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15554
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        59.181
_diffrn_reflns_theta_max         59.181
_diffrn_reflns_theta_min         2.549
_diffrn_ambient_temperature      99.23
_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_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3383
_reflns_number_total             4143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.082
_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)+(0.0469P)²+30.1351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1615
_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. Others
 Sof(O6A)=1-FVAR(1)
 Sof(O6B)=FVAR(1)
 Fixed Sof: H28A(0.5) H28B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C23(H23A,H23B), C28(H28A,H28B), C18(H18A,
 H18B), C7(H7A,H7B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C21(H21), C22(H22), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_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 0.28732(7) 0.5000 0.80790(10) 0.0540(4) Uani 1 2 d S T P . .
Cl2 Cl 0.17703(10) 0.5000 0.86356(11) 0.0675(5) Uani 1 2 d S T P . .
O2 O 0.34777(11) 0.16789(18) 0.78419(14) 0.0331(6) Uani 1 1 d . . . . .
O5 O 0.43710(12) 0.24654(19) 0.81367(15) 0.0374(7) Uani 1 1 d . . . . .
O3 O 0.12744(13) 0.1678(2) 0.90346(14) 0.0405(7) Uani 1 1 d . . . . .
O4 O 0.08948(14) 0.2495(2) 0.98867(16) 0.0453(7) Uani 1 1 d . . . . .
O1 O 0.10293(13) 0.1709(2) 0.54631(15) 0.0506(8) Uani 1 1 d . . . . .
N1 N 0.40777(18) 0.0000 0.8180(2) 0.0245(9) Uani 1 2 d S T P . .
N3 N 0.10474(19) 0.0000 0.9657(2) 0.0278(10) Uani 1 2 d S T P . .
C15 C 0.43712(16) 0.0812(3) 0.84345(19) 0.0257(8) Uani 1 1 d . . . . .
C20 C 0.09162(16) 0.0813(3) 0.9974(2) 0.0286(8) Uani 1 1 d . . . . .
N2 N 0.0849(2) 0.0000 0.4709(3) 0.0511(15) Uani 1 2 d S T P . .
C16 C 0.49390(16) 0.0846(3) 0.8949(2) 0.0304(9) Uani 1 1 d . . . . .
H16 H 0.5128 0.1441 0.9115 0.036 Uiso 1 1 calc R . . . .
C17 C 0.5225(2) 0.0000 0.9214(3) 0.0328(13) Uani 1 2 d S T P . .
H17 H 0.5612 0.0000 0.9574 0.039 Uiso 1 2 calc RS T P . .
C14 C 0.40788(17) 0.1740(3) 0.8125(2) 0.0294(9) Uani 1 1 d . . . . .
C21 C 0.06623(16) 0.0844(3) 1.06161(19) 0.0314(9) Uani 1 1 d . . . . .
H21 H 0.0584 0.1437 1.0831 0.038 Uiso 1 1 calc R . . . .
C19 C 0.10261(17) 0.1747(3) 0.9633(2) 0.0341(9) Uani 1 1 d . . . . .
C22 C 0.0531(2) 0.0000 1.0925(3) 0.0324(13) Uani 1 2 d S T P . .
H22 H 0.0351 0.0000 1.1351 0.039 Uiso 1 2 calc RS T P . .
C4 C 0.21160(19) 0.2560(3) 0.6721(2) 0.0354(9) Uani 1 1 d . . . . .
C5 C 0.25111(18) 0.2506(3) 0.7459(2) 0.0354(9) Uani 1 1 d . . . . .
C11 C 0.23633(19) 0.2673(3) 0.6011(2) 0.0374(10) Uani 1 1 d . . . . .
H11A H 0.2063 0.2415 0.5556 0.045 Uiso 1 1 calc R . . . .
H11B H 0.2744 0.2298 0.6079 0.045 Uiso 1 1 calc R . . . .
C13 C 0.31842(19) 0.2586(3) 0.7560(2) 0.0382(10) Uani 1 1 d . . . . .
H13A H 0.3273 0.2751 0.7061 0.046 Uiso 1 1 calc R . . . .
H13B H 0.3348 0.3100 0.7933 0.046 Uiso 1 1 calc R . . . .
C12 C 0.24942(19) 0.3720(3) 0.5863(2) 0.0401(10) Uani 1 1 d . . . . .
H12A H 0.2675 0.3762 0.5420 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.2778 0.3984 0.6321 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.2112 0.4083 0.5755 0.060 Uiso 1 1 calc GR . . . .
C3 C 0.14854(19) 0.2559(3) 0.6643(2) 0.0407(10) Uani 1 1 d . . . . .
C6 C 0.2277(2) 0.2457(3) 0.8121(2) 0.0413(11) Uani 1 1 d . . . . .
C2 C 0.1248(2) 0.2525(3) 0.7296(3) 0.0478(12) Uani 1 1 d . . . . .
C1 C 0.1650(2) 0.2494(3) 0.8032(2) 0.0465(12) Uani 1 1 d . . . . .
C23 C 0.1064(2) 0.2645(3) 0.5851(3) 0.0500(12) Uani 1 1 d . . . . .
H23A H 0.0653 0.2843 0.5891 0.060 Uiso 1 1 calc R . . . .
H23B H 0.1220 0.3133 0.5548 0.060 Uiso 1 1 calc R . . . .
C28 C 0.2065(3) 0.5000 0.7812(3) 0.0421(14) Uani 1 2 d S T P . .
H28A H 0.1917 0.5572 0.7496 0.051 Uiso 0.5 1 calc R . . . .
H28B H 0.1917 0.4428 0.7496 0.051 Uiso 0.5 1 calc R . . . .
C18 C 0.1395(3) 0.2617(3) 0.8732(3) 0.0578(14) Uani 1 1 d . . . . .
H18A H 0.1690 0.2974 0.9137 0.069 Uiso 1 1 calc R . . . .
H18B H 0.1012 0.2989 0.8589 0.069 Uiso 1 1 calc R . . . .
C8 C 0.2759(2) 0.1282(4) 0.9155(2) 0.0594(14) Uani 1 1 d . . . . .
H8A H 0.2892 0.0901 0.8767 0.089 Uiso 1 1 calc GR . . . .
H8B H 0.2360 0.1054 0.9201 0.089 Uiso 1 1 calc GR . . . .
H8C H 0.3057 0.1218 0.9654 0.089 Uiso 1 1 calc GR . . . .
C7 C 0.2709(2) 0.2337(3) 0.8909(2) 0.0566(14) Uani 1 1 d . . . . .
H7A H 0.2562 0.2718 0.9292 0.068 Uiso 1 1 calc R . . . .
H7B H 0.3118 0.2578 0.8896 0.068 Uiso 1 1 calc R . . . .
C25 C 0.0813(2) 0.0823(5) 0.4305(2) 0.0651(16) Uani 1 1 d . . . . .
C9 C 0.0563(2) 0.2555(4) 0.7203(3) 0.0666(16) Uani 1 1 d . . . . .
H9A H 0.0463 0.2243 0.7653 0.080 Uiso 1 1 calc R . . . .
H9B H 0.0358 0.2194 0.6735 0.080 Uiso 1 1 calc R . . . .
C10 C 0.0319(3) 0.3585(4) 0.7135(3) 0.0759(18) Uani 1 1 d . . . . .
H10A H 0.0439 0.3909 0.6710 0.114 Uiso 1 1 calc GR . . . .
H10B H 0.0489 0.3927 0.7618 0.114 Uiso 1 1 calc GR . . . .
H10C H -0.0127 0.3575 0.7033 0.114 Uiso 1 1 calc GR . . . .
C24 C 0.0805(3) 0.1757(5) 0.4720(3) 0.082(2) Uani 1 1 d . . . . .
O6B O 0.0515(3) 0.2532(4) 0.4425(3) 0.058(2) Uani 0.663(15) 1 d . . . A 1
O6A O 0.0995(10) 0.2277(8) 0.4251(6) 0.084(7) Uani 0.337(15) 1 d . . . A 2
C26 C 0.0779(2) 0.0852(6) 0.3521(3) 0.094(3) Uani 1 1 d . . . . .
H26 H 0.0764 0.1446 0.3260 0.113 Uiso 1 1 calc R . . . .
C27 C 0.0768(4) 0.0000 0.3123(4) 0.108(5) Uani 1 2 d S T P . .
H27 H 0.0753 0.0000 0.2588 0.130 Uiso 1 2 calc RS T P . .


_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 C28 1.773(6) . ?
Cl2 C28 1.761(6) . ?
O2 C14 1.331(4) . ?
O2 C13 1.465(4) . ?
O5 C14 1.211(4) . ?
O3 C19 1.331(4) . ?
O3 C18 1.474(5) . ?
O4 C19 1.208(5) . ?
O1 C23 1.476(6) . ?
O1 C24 1.302(5) . ?
N1 C15 1.339(4) . ?
N1 C15 1.339(4) 6 ?
N3 C20 1.339(4) 6 ?
N3 C20 1.339(4) . ?
C15 C16 1.384(5) . ?
C15 C14 1.502(5) . ?
C20 C21 1.406(5) . ?
C20 C19 1.491(6) . ?
N2 C25 1.353(6) 6 ?
N2 C25 1.353(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(5) . ?
C17 C16 1.378(5) 6 ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.369(5) . ?
C22 C21 1.369(5) 6 ?
C22 H22 0.9500 . ?
C4 C5 1.402(5) . ?
C4 C11 1.518(5) . ?
C4 C3 1.399(6) . ?
C5 C13 1.493(6) . ?
C5 C6 1.414(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 C2 1.402(6) . ?
C3 C23 1.505(6) . ?
C6 C1 1.387(6) . ?
C6 C7 1.513(6) . ?
C2 C1 1.405(6) . ?
C2 C9 1.518(6) . ?
C1 C18 1.514(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.539(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C25 C24 1.508(9) . ?
C25 C26 1.386(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.540(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 O6B 1.311(9) . ?
C24 O6A 1.266(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(8) . ?
C27 C26 1.387(8) 6 ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O2 C13 114.1(3) . . ?
C19 O3 C18 112.5(3) . . ?
C24 O1 C23 113.3(4) . . ?
C15 N1 C15 116.3(4) . 6 ?
C20 N3 C20 116.7(4) 6 . ?
N1 C15 C16 123.8(4) . . ?
N1 C15 C14 118.3(3) . . ?
C16 C15 C14 117.8(3) . . ?
N3 C20 C21 123.4(4) . . ?
N3 C20 C19 119.9(3) . . ?
C21 C20 C19 116.7(3) . . ?
C25 N2 C25 117.0(6) 6 . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C16 118.9(5) . 6 ?
C16 C17 H17 120.6 6 . ?
C16 C17 H17 120.6 . . ?
O2 C14 C15 113.6(3) . . ?
O5 C14 O2 124.2(3) . . ?
O5 C14 C15 122.2(3) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(4) . . ?
C22 C21 H21 120.8 . . ?
O3 C19 C20 114.3(3) . . ?
O4 C19 O3 123.9(4) . . ?
O4 C19 C20 121.8(3) . . ?
C21 C22 C21 119.7(5) . 6 ?
C21 C22 H22 120.2 . . ?
C21 C22 H22 120.2 6 . ?
C5 C4 C11 120.9(4) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 C11 119.7(3) . . ?
C4 C5 C13 120.2(3) . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 C13 119.1(4) . . ?
C4 C11 H11A 109.3 . . ?
C4 C11 H11B 109.3 . . ?
C4 C11 C12 111.7(3) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
O2 C13 C5 109.7(3) . . ?
O2 C13 H13A 109.7 . . ?
O2 C13 H13B 109.7 . . ?
C5 C13 H13A 109.7 . . ?
C5 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 C23 119.1(4) . . ?
C2 C3 C23 120.2(4) . . ?
C5 C6 C7 119.6(4) . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 121.2(4) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C9 120.0(4) . . ?
C1 C2 C9 120.8(4) . . ?
C6 C1 C2 121.1(4) . . ?
C6 C1 C18 119.9(4) . . ?
C2 C1 C18 118.7(4) . . ?
O1 C23 C3 108.6(3) . . ?
O1 C23 H23A 110.0 . . ?
O1 C23 H23B 110.0 . . ?
C3 C23 H23A 110.0 . . ?
C3 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
Cl1 C28 H28A 109.5 . . ?
Cl1 C28 H28B 109.5 . . ?
Cl2 C28 Cl1 110.7(3) . . ?
Cl2 C28 H28A 109.5 . . ?
Cl2 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
O3 C18 C1 110.2(4) . . ?
O3 C18 H18A 109.6 . . ?
O3 C18 H18B 109.6 . . ?
C1 C18 H18A 109.6 . . ?
C1 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C6 C7 C8 111.0(4) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C25 C24 118.9(4) . . ?
N2 C25 C26 123.1(7) . . ?
C26 C25 C24 118.0(6) . . ?
C2 C9 H9A 109.3 . . ?
C2 C9 H9B 109.3 . . ?
C2 C9 C10 111.8(5) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C24 C25 114.2(5) . . ?
O1 C24 O6B 119.0(6) . . ?
O6B C24 C25 126.0(4) . . ?
O6A C24 O1 126.6(8) . . ?
O6A C24 C25 97.2(8) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.9(7) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C26 118.9(7) . 6 ?
C26 C27 H27 120.6 . . ?
C26 C27 H27 120.6 6 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 507.0 206.0 ?
2 0.000 0.500 0.500 507.0 206.0 ?

_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_c2m_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2360598'
loop_
_audit_author_name
_audit_author_address
'Liu-Pan Yang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2024-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.5(C2 H4 Cl4), C54 H54 O12'
_chemical_formula_sum            'C57 H60 Cl6 O12'
_chemical_formula_weight         1149.75
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 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'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   22.161(2)
_cell_length_b                   14.1881(13)
_cell_length_c                   17.9966(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.595(3)
_cell_angle_gamma                90
_cell_volume                     5522.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      56.90
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.7430
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1477 before and 0.1039 after correction.
The Ratio of minimum to maximum transmission is 0.8334.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35409
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.017
_diffrn_reflns_theta_min         3.241
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           3.0
_diffrn_source_power             0.20955
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.85
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5162
_reflns_number_total             5888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (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         0.497
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.061
_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)+(0.0675P)²+3.9399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1204
_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. Others
 Fixed Sof: H33A(0.5) H33B(0.5) H32A(0.5) H32B(0.5) H31A(0.5) H31B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C13(H13A,H13B), C6(H6A,H6B), C23(H23A,H23B), C15(H15A,H15B),
 C17(H17A,H17B), C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B)
3.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C28(H28), C4(H4), C21(H21), C1(H1), C30(H30), C29(H29), C2(H2),
 C22(H22)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C)
;
_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
Cl3 Cl 0.59028(3) 0.500000 0.54535(3) 0.03025(16) Uani 1 2 d S T P . .
Cl6 Cl 0.89370(3) 0.500000 0.30136(4) 0.03344(16) Uani 1 2 d S T P . .
Cl5 Cl 0.77854(3) 0.500000 0.35716(4) 0.03838(17) Uani 1 2 d S T P . .
Cl1 Cl 0.83056(4) 1.000000 0.15471(4) 0.04206(19) Uani 1 2 d S T P . .
Cl2 Cl 0.70920(3) 1.000000 0.19288(5) 0.0438(2) Uani 1 2 d S T P . .
Cl4 Cl 0.64160(4) 0.500000 0.40935(4) 0.0664(3) Uani 1 2 d S T P . .
O5 O 0.88874(5) 0.67397(7) 0.45704(5) 0.0176(2) Uani 1 1 d . . . . .
O2 O 0.87147(5) 0.67216(7) 0.10579(6) 0.0181(2) Uani 1 1 d . . . . .
O3 O 0.64117(5) 0.67248(7) 0.21765(6) 0.0195(2) Uani 1 1 d . . . . .
O4 O 0.55106(5) 0.74995(7) 0.17993(6) 0.0200(2) Uani 1 1 d . . . . .
O1 O 0.90486(5) 0.75245(7) 0.01459(6) 0.0200(2) Uani 1 1 d . . . . .
O6 O 0.93168(8) 0.75186(8) 0.56388(7) 0.0428(4) Uani 1 1 d . . . . .
C20 C 0.58330(10) 0.500000 0.18190(11) 0.0154(4) Uani 1 2 d S T P . .
H20 H 0.622029 0.500001 0.217197 0.019 Uiso 1 2 calc R U P . .
C10 C 0.77603(8) 0.75743(9) 0.33066(8) 0.0166(3) Uani 1 1 d . . . . .
C3 C 0.90490(7) 0.58477(10) 0.01027(8) 0.0158(3) Uani 1 1 d . . . . .
C5 C 0.89448(7) 0.67814(10) 0.04255(8) 0.0160(3) Uani 1 1 d . . . . .
C28 C 0.91522(10) 0.500000 0.52915(11) 0.0173(4) Uani 1 2 d S T P . .
H28 H 0.903836 0.500001 0.475113 0.021 Uiso 1 2 calc R U P . .
C18 C 0.58061(7) 0.67782(10) 0.18478(8) 0.0162(3) Uani 1 1 d . . . . .
C4 C 0.89232(10) 0.500000 0.04301(11) 0.0159(4) Uani 1 2 d S T P . .
H4 H 0.875362 0.500000 0.087148 0.019 Uiso 1 2 calc R U P . .
C12 C 0.86832(7) 0.75416(10) 0.27748(8) 0.0155(3) Uani 1 1 d . . . . .
C19 C 0.55442(7) 0.58467(10) 0.15559(8) 0.0158(3) Uani 1 1 d . . . . .
C11 C 0.84053(7) 0.75681(9) 0.34085(8) 0.0148(3) Uani 1 1 d . . . . .
C21 C 0.49858(7) 0.58481(10) 0.10235(8) 0.0182(3) Uani 1 1 d . . . . .
H21 H 0.479416 0.642815 0.084367 0.022 Uiso 1 1 calc R U . . .
C27 C 0.92370(7) 0.58492(11) 0.56939(8) 0.0180(3) Uani 1 1 d . . . . .
C7 C 0.83045(7) 0.75263(9) 0.20392(8) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.94185(11) 0.500000 -0.08714(12) 0.0207(4) Uani 1 2 d S T P . .
H1 H 0.958723 0.500001 -0.131346 0.025 Uiso 1 2 calc R U P . .
C30 C 0.94759(11) 0.500000 0.68820(12) 0.0217(5) Uani 1 2 d S T P . .
H30 H 0.958700 0.500000 0.742257 0.026 Uiso 1 2 calc R U P . .
C9 C 0.73863(7) 0.75368(10) 0.25681(9) 0.0173(3) Uani 1 1 d . . . . .
C29 C 0.93951(7) 0.58469(11) 0.64894(8) 0.0203(3) Uani 1 1 d . . . . .
H29 H 0.944723 0.642601 0.676088 0.024 Uiso 1 1 calc R U . . .
C25 C 0.88060(8) 0.76623(10) 0.41980(8) 0.0185(3) Uani 1 1 d . . . . .
H25A H 0.921414 0.792267 0.416667 0.022 Uiso 1 1 calc R U . . .
H25B H 0.861012 0.810259 0.450148 0.022 Uiso 1 1 calc R U . . .
C8 C 0.76594(8) 0.74936(10) 0.19289(8) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.92959(7) 0.58467(11) -0.05501(8) 0.0184(3) Uani 1 1 d . . . . .
H2 H 0.937924 0.642610 -0.077268 0.022 Uiso 1 1 calc R U . . .
C22 C 0.47082(10) 0.500000 0.07547(12) 0.0199(4) Uani 1 2 d S T P . .
H22 H 0.432855 0.500000 0.038724 0.024 Uiso 1 2 calc R U P . .
C13 C 0.93801(8) 0.75471(11) 0.28888(9) 0.0207(3) Uani 1 1 d . . . . .
H13A H 0.949744 0.721745 0.245646 0.025 Uiso 1 1 calc R U . . .
H13B H 0.956178 0.719456 0.335916 0.025 Uiso 1 1 calc R U . . .
C26 C 0.91592(8) 0.67849(11) 0.53121(8) 0.0212(3) Uani 1 1 d . . . . .
C6 C 0.86031(8) 0.76422(10) 0.13659(8) 0.0205(3) Uani 1 1 d . . . . .
H6A H 0.832973 0.801946 0.096658 0.025 Uiso 1 1 calc R U . . .
H6B H 0.899970 0.798365 0.152655 0.025 Uiso 1 1 calc R U . . .
C23 C 0.74722(8) 0.76728(11) 0.39963(9) 0.0207(3) Uani 1 1 d . . . . .
H23A H 0.775443 0.740061 0.444831 0.025 Uiso 1 1 calc R U . . .
H23B H 0.707909 0.731606 0.390737 0.025 Uiso 1 1 calc R U . . .
C14 C 0.96514(8) 0.85455(12) 0.29493(9) 0.0243(3) Uani 1 1 d . . . . .
H14A H 0.950029 0.888138 0.246885 0.036 Uiso 1 1 calc R U . . .
H14B H 1.010367 0.850890 0.305362 0.036 Uiso 1 1 calc R U . . .
H14C H 0.952364 0.888445 0.336391 0.036 Uiso 1 1 calc R U . . .
C24 C 0.73470(8) 0.87112(11) 0.41506(9) 0.0236(3) Uani 1 1 d . . . . .
H24A H 0.705867 0.897650 0.370886 0.035 Uiso 1 1 calc R U . . .
H24B H 0.773628 0.906433 0.424129 0.035 Uiso 1 1 calc R U . . .
H24C H 0.716616 0.875551 0.460011 0.035 Uiso 1 1 calc R U . . .
C15 C 0.72533(8) 0.73814(11) 0.11371(9) 0.0247(4) Uani 1 1 d . . . . .
H15A H 0.742816 0.775722 0.077097 0.030 Uiso 1 1 calc R U . . .
H15B H 0.683503 0.762857 0.113447 0.030 Uiso 1 1 calc R U . . .
C17 C 0.66958(8) 0.76234(10) 0.24511(10) 0.0222(3) Uani 1 1 d . . . . .
H17A H 0.658374 0.779393 0.293716 0.027 Uiso 1 1 calc R U . . .
H17B H 0.654329 0.812578 0.207522 0.027 Uiso 1 1 calc R U . . .
C16 C 0.72026(8) 0.63431(12) 0.08817(9) 0.0257(4) Uani 1 1 d . . . . .
H16A H 0.692256 0.629391 0.038016 0.039 Uiso 1 1 calc R U . . .
H16B H 0.704052 0.596615 0.125081 0.039 Uiso 1 1 calc R U . . .
H16C H 0.761251 0.610848 0.085155 0.039 Uiso 1 1 calc R U . . .
C33 C 0.78953(12) 1.000000 0.22862(14) 0.0278(5) Uani 1 2 d S T P . .
H33A H 0.801230 0.943573 0.260910 0.033 Uiso 0.5 1 calc R U P . .
H33B H 0.801230 1.056427 0.260910 0.033 Uiso 0.5 1 calc R U P . .
C32 C 0.81220(13) 0.500000 0.27634(15) 0.0330(6) Uani 1 2 d S T P . .
H32A H 0.797927 0.443602 0.245027 0.040 Uiso 0.5 1 calc R U P . .
H32B H 0.797927 0.556398 0.245027 0.040 Uiso 0.5 1 calc R U P . .
C31 C 0.57434(14) 0.500000 0.44482(16) 0.0440(7) Uani 1 2 d S T P . .
H31A H 0.549470 0.443595 0.425686 0.053 Uiso 0.5 1 calc R U P . .
H31B H 0.549470 0.556405 0.425686 0.053 Uiso 0.5 1 calc R U P . .


_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
Cl3 C31 1.766(3) . ?
Cl6 C32 1.764(3) . ?
Cl5 C32 1.773(3) . ?
Cl1 C33 1.767(3) . ?
Cl2 C33 1.756(3) . ?
Cl4 C31 1.745(3) . ?
O5 C25 1.4637(17) . ?
O5 C26 1.3409(18) . ?
O2 C5 1.3474(17) . ?
O2 C6 1.4609(17) . ?
O3 C18 1.3457(19) . ?
O3 C17 1.4595(17) . ?
O4 C18 1.2078(18) . ?
O1 C5 1.2116(18) . ?
O6 C26 1.209(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.3945(18) . ?
C20 C19 1.3945(18) 6_565 ?
C10 C11 1.401(2) . ?
C10 C9 1.406(2) . ?
C10 C23 1.521(2) . ?
C3 C5 1.485(2) . ?
C3 C4 1.3939(17) . ?
C3 C2 1.400(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.3971(18) . ?
C28 C27 1.3972(18) 6_565 ?
C18 C19 1.492(2) . ?
C4 H4 0.9500 . ?
C12 C11 1.410(2) . ?
C12 C7 1.405(2) . ?
C12 C13 1.513(2) . ?
C19 C21 1.390(2) . ?
C11 C25 1.508(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.3894(19) . ?
C27 C29 1.398(2) . ?
C27 C26 1.487(2) . ?
C7 C8 1.400(2) . ?
C7 C6 1.511(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.3856(18) . ?
C1 C2 1.3856(18) 6_565 ?
C30 H30 0.9500 . ?
C30 C29 1.3856(19) 6_565 ?
C30 C29 1.3857(19) . ?
C9 C8 1.413(2) . ?
C9 C17 1.504(2) . ?
C29 H29 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C8 C15 1.519(2) . ?
C2 H2 0.9500 . ?
C22 H22 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.533(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.536(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.540(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

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
C26 O5 C25 113.38(11) . . ?
C5 O2 C6 113.01(11) . . ?
C18 O3 C17 114.51(11) . . ?
C19 C20 H20 120.5 6_565 . ?
C19 C20 H20 120.5 . . ?
C19 C20 C19 118.96(19) 6_565 . ?
C11 C10 C9 119.87(14) . . ?
C11 C10 C23 119.45(14) . . ?
C9 C10 C23 120.60(14) . . ?
C4 C3 C5 122.81(13) . . ?
C4 C3 C2 120.31(14) . . ?
C2 C3 C5 116.86(12) . . ?
O2 C5 C3 113.22(12) . . ?
O1 C5 O2 123.13(13) . . ?
O1 C5 C3 123.65(13) . . ?
C27 C28 H28 120.4 6_565 . ?
C27 C28 H28 120.4 . . ?
C27 C28 C27 119.18(18) . 6_565 ?
O3 C18 C19 112.28(12) . . ?
O4 C18 O3 123.54(13) . . ?
O4 C18 C19 124.19(14) . . ?
C3 C4 C3 119.27(18) . 6_565 ?
C3 C4 H4 120.4 . . ?
C3 C4 H4 120.4 6_565 . ?
C11 C12 C13 120.21(14) . . ?
C7 C12 C11 119.09(14) . . ?
C7 C12 C13 120.70(13) . . ?
C20 C19 C18 121.94(14) . . ?
C21 C19 C20 120.59(14) . . ?
C21 C19 C18 117.44(13) . . ?
C10 C11 C12 120.50(14) . . ?
C10 C11 C25 119.80(13) . . ?
C12 C11 C25 119.55(14) . . ?
C19 C21 H21 120.0 . . ?
C22 C21 C19 119.92(14) . . ?
C22 C21 H21 120.0 . . ?
C28 C27 C29 120.27(14) . . ?
C28 C27 C26 122.78(13) . . ?
C29 C27 C26 116.94(13) . . ?
C12 C7 C6 118.55(14) . . ?
C8 C7 C12 121.05(13) . . ?
C8 C7 C6 120.14(13) . . ?
C2 C1 H1 119.9 6_565 . ?
C2 C1 H1 119.9 . . ?
C2 C1 C2 120.23(19) 6_565 . ?
C29 C30 H30 119.9 . . ?
C29 C30 H30 119.9 6_565 . ?
C29 C30 C29 120.26(19) 6_565 . ?
C10 C9 C8 120.15(15) . . ?
C10 C9 C17 120.11(14) . . ?
C8 C9 C17 119.54(14) . . ?
C27 C29 H29 120.0 . . ?
C30 C29 C27 120.00(14) . . ?
C30 C29 H29 120.0 . . ?
O5 C25 C11 109.90(11) . . ?
O5 C25 H25A 109.7 . . ?
O5 C25 H25B 109.7 . . ?
C11 C25 H25A 109.7 . . ?
C11 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C7 C8 C9 119.24(14) . . ?
C7 C8 C15 120.94(14) . . ?
C9 C8 C15 119.79(15) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 119.94(14) . . ?
C1 C2 H2 120.0 . . ?
C21 C22 C21 120.0(2) 6_565 . ?
C21 C22 H22 120.0 6_565 . ?
C21 C22 H22 120.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C12 C13 C14 112.78(13) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
O5 C26 C27 113.50(12) . . ?
O6 C26 O5 123.01(14) . . ?
O6 C26 C27 123.48(14) . . ?
O2 C6 C7 110.31(11) . . ?
O2 C6 H6A 109.6 . . ?
O2 C6 H6B 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C10 C23 H23A 109.4 . . ?
C10 C23 H23B 109.4 . . ?
C10 C23 C24 111.12(12) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C15 H15A 109.3 . . ?
C8 C15 H15B 109.3 . . ?
C8 C15 C16 111.72(13) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
O3 C17 C9 109.07(12) . . ?
O3 C17 H17A 109.9 . . ?
O3 C17 H17B 109.9 . . ?
C9 C17 H17A 109.9 . . ?
C9 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl1 C33 H33A 109.3 . . ?
Cl1 C33 H33B 109.3 . . ?
Cl2 C33 Cl1 111.79(14) . . ?
Cl2 C33 H33A 109.3 . . ?
Cl2 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
Cl6 C32 Cl5 112.40(14) . . ?
Cl6 C32 H32A 109.1 . . ?
Cl6 C32 H32B 109.1 . . ?
Cl5 C32 H32A 109.1 . . ?
Cl5 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
Cl3 C31 H31A 109.2 . . ?
Cl3 C31 H31B 109.2 . . ?
Cl4 C31 Cl3 112.26(16) . . ?
Cl4 C31 H31A 109.2 . . ?
Cl4 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C18 C19 C20 20.0(2) . . . . ?
O3 C18 C19 C21 -162.02(12) . . . . ?
O4 C18 C19 C20 -159.75(16) . . . . ?
O4 C18 C19 C21 18.3(2) . . . . ?
C20 C19 C21 C22 0.6(2) . . . . ?
C10 C11 C25 O5 84.15(16) . . . . ?
C10 C9 C8 C7 -2.5(2) . . . . ?
C10 C9 C8 C15 175.56(13) . . . . ?
C10 C9 C17 O3 -112.37(15) . . . . ?
C5 O2 C6 C7 176.04(13) . . . . ?
C5 C3 C4 C3 -178.35(11) . . . 6_565 ?
C5 C3 C2 C1 178.50(16) . . . . ?
C28 C27 C29 C30 0.8(3) . . . . ?
C28 C27 C26 O5 12.3(2) . . . . ?
C28 C27 C26 O6 -168.77(19) . . . . ?
C18 O3 C17 C9 -161.97(12) . . . . ?
C18 C19 C21 C22 -177.45(15) . . . . ?
C4 C3 C5 O2 -0.4(2) . . . . ?
C4 C3 C5 O1 -179.59(16) . . . . ?
C4 C3 C2 C1 -0.3(3) . . . . ?
C12 C11 C25 O5 -100.33(15) . . . . ?
C12 C7 C8 C9 4.0(2) . . . . ?
C12 C7 C8 C15 -174.01(13) . . . . ?
C12 C7 C6 O2 96.26(15) . . . . ?
C19 C20 C19 C18 176.17(11) 6_565 . . . ?
C19 C20 C19 C21 -1.8(3) 6_565 . . . ?
C19 C21 C22 C21 0.6(3) . . . 6_565 ?
C11 C10 C9 C8 0.0(2) . . . . ?
C11 C10 C9 C17 -174.97(12) . . . . ?
C11 C10 C23 C24 91.74(17) . . . . ?
C11 C12 C7 C8 -2.9(2) . . . . ?
C11 C12 C7 C6 171.14(12) . . . . ?
C11 C12 C13 C14 -86.90(16) . . . . ?
C27 C28 C27 C29 -1.0(3) 6_565 . . . ?
C27 C28 C27 C26 179.73(12) 6_565 . . . ?
C7 C12 C11 C10 0.3(2) . . . . ?
C7 C12 C11 C25 -175.18(13) . . . . ?
C7 C12 C13 C14 92.01(16) . . . . ?
C7 C8 C15 C16 82.02(18) . . . . ?
C9 C10 C11 C12 1.1(2) . . . . ?
C9 C10 C11 C25 176.63(13) . . . . ?
C9 C10 C23 C24 -85.09(17) . . . . ?
C9 C8 C15 C16 -96.00(17) . . . . ?
C29 C27 C26 O5 -167.04(14) . . . . ?
C29 C27 C26 O6 11.9(3) . . . . ?
C29 C30 C29 C27 -0.6(3) 6_565 . . . ?
C25 O5 C26 O6 0.5(2) . . . . ?
C25 O5 C26 C27 179.43(13) . . . . ?
C8 C7 C6 O2 -89.61(16) . . . . ?
C8 C9 C17 O3 72.68(17) . . . . ?
C2 C3 C5 O2 -179.15(13) . . . . ?
C2 C3 C5 O1 1.7(2) . . . . ?
C2 C3 C4 C3 0.3(3) . . . 6_565 ?
C2 C1 C2 C3 0.2(3) 6_565 . . . ?
C13 C12 C11 C10 179.25(12) . . . . ?
C13 C12 C11 C25 3.75(19) . . . . ?
C13 C12 C7 C8 178.14(13) . . . . ?
C13 C12 C7 C6 -7.78(19) . . . . ?
C26 O5 C25 C11 -170.53(13) . . . . ?
C26 C27 C29 C30 -179.89(17) . . . . ?
C6 O2 C5 O1 0.2(2) . . . . ?
C6 O2 C5 C3 -179.02(12) . . . . ?
C6 C7 C8 C9 -169.96(12) . . . . ?
C6 C7 C8 C15 12.00(19) . . . . ?
C23 C10 C11 C12 -175.71(12) . . . . ?
C23 C10 C11 C25 -0.22(19) . . . . ?
C23 C10 C9 C8 176.77(13) . . . . ?
C23 C10 C9 C17 1.8(2) . . . . ?
C17 O3 C18 O4 -2.1(2) . . . . ?
C17 O3 C18 C19 178.18(12) . . . . ?
C17 C9 C8 C7 172.45(12) . . . . ?
C17 C9 C8 C15 -9.5(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
