# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_cxy3007_0m
_database_code_depnum_ccdc_archive 'CCDC 2043171'
loop_
_audit_author_name
_audit_author_address
'Pengfei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-11-09 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H37 Cl N2 O6, 0.5(C H Cl3)'
_chemical_formula_sum            'C41.50 H37.50 Cl2.50 N2 O6'
_chemical_formula_weight         748.86
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'-y, -x, -z+1/6'
'x-y, -y, -z'
'x, x-y, -z+5/6'
'y, x, -z+2/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+1/3'

_cell_length_a                   10.7982(4)
_cell_length_b                   10.7982(4)
_cell_length_c                   113.259(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11436.8(11)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9048
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.16
_cell_measurement_theta_min      4.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.259
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1347 before and 0.0962 after correction. The Ratio of minimum to maximum transmission is 0.8049. 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    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4692
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       139
_diffrn_reflns_limit_l_min       -139
_diffrn_reflns_number            164008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.221
_diffrn_reflns_theta_min         2.341
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BrukerD8 venture microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.592
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7528
_reflns_number_total             7538
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.080(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.136
_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)+(0.0281P)²+6.2427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0933
_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. Restrained distances
 Cl3-C42 = Cl4-C42 = Cl2-C42
 1.79 with sigma of 0.02
 Cl4-Cl3 \\sim Cl3-Cl2 \\sim Cl4-Cl2
 with sigma of 0.02
3. Others
 Fixed Sof: Cl2(0.5) Cl3(0.5) Cl4(0.5) C42(0.5) H42(0.5)
4.a Riding coordinates:
 N1(H1)
4.b Ternary CH refined with riding coordinates:
 C15(H15), C42(H42)
4.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C20(H20A,H20B), C38(H38A,H38B)
4.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C13(H13), C16(H16), C17(H17), C19(H19), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C35(H35), C39(H39),
  C41(H41)
4.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C37(H37A,H37B,H37C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.84540(9) 1.16623(7) 0.04850(2) 0.04214(17) Uani 1 1 d . . . . .
O1 O 0.43644(19) 0.41316(19) 0.06331(2) 0.0269(4) Uani 1 1 d . . . . .
O2 O 0.37506(18) 0.25573(18) 0.07867(2) 0.0259(4) Uani 1 1 d . . . . .
O3 O 0.94063(18) 0.50088(18) 0.05888(2) 0.0252(4) Uani 1 1 d . . . . .
O4 O 0.85551(19) 0.40667(19) 0.07691(2) 0.0278(4) Uani 1 1 d . . . . .
O5 O 0.82952(19) 0.6407(2) 0.01494(2) 0.0320(4) Uani 1 1 d . . . . .
O6 O 0.96352(19) 0.5971(2) 0.02753(2) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.5828(2) 0.3316(2) 0.06982(2) 0.0229(4) Uani 1 1 d . . . . .
H1 H 0.587965 0.268819 0.074444 0.027 Uiso 1 1 d R . . . .
N2 N 0.6807(2) 0.6004(2) 0.01384(2) 0.0305(5) Uani 1 1 d . . . . .
C1 C 0.6704(3) 0.2774(3) 0.01942(2) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.8397(3) 0.4404(3) 0.06702(2) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.7437(3) 0.7095(3) 0.04417(2) 0.0229(5) Uani 1 1 d . . . . .
C4 C 0.7130(2) 0.5581(3) 0.04333(2) 0.0216(5) Uani 1 1 d . . . . .
C5 C 0.6112(3) 0.5204(3) 0.02266(2) 0.0227(5) Uani 1 1 d . . . . .
C6 C 0.8032(3) 0.2323(3) 0.00454(2) 0.0296(5) Uani 1 1 d . . . . .
H6 H 0.888481 0.233684 0.002236 0.036 Uiso 1 1 calc R . . . .
C7 C 0.6659(3) 0.3361(3) 0.03148(2) 0.0241(5) Uani 1 1 d . . . . .
H7A H 0.733608 0.326904 0.036794 0.029 Uiso 1 1 calc R . . . .
H7B H 0.568734 0.278216 0.034827 0.029 Uiso 1 1 calc R . . . .
C8 C 0.8820(3) 0.8222(3) 0.04229(2) 0.0319(6) Uani 1 1 d . . . . .
H8 H 0.955793 0.802825 0.040181 0.038 Uiso 1 1 calc R . . . .
C9 C 0.8490(3) 0.5810(3) 0.02489(2) 0.0255(5) Uani 1 1 d . . . . .
C10 C 0.5557(3) 0.2265(3) 0.01161(2) 0.0295(5) Uani 1 1 d . . . . .
H10 H 0.469601 0.222971 0.013981 0.035 Uiso 1 1 calc R . . . .
C11 C 1.2267(3) 0.7248(3) 0.04909(2) 0.0310(6) Uani 1 1 d . . . . .
C12 C 0.6901(3) 0.1836(3) -0.00334(2) 0.0289(5) Uani 1 1 d . . . . .
C13 C 0.3850(3) 0.3931(3) 0.03409(2) 0.0244(5) Uani 1 1 d . . . . .
H13 H 0.438634 0.396265 0.040849 0.029 Uiso 1 1 calc R . . . .
C14 C 0.1400(3) 0.1962(3) 0.07042(2) 0.0308(6) Uani 1 1 d . . . . .
H14A H 0.178323 0.269541 0.064241 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.043973 0.176202 0.072631 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.135022 0.108548 0.067463 0.046 Uiso 1 1 calc GR . . . .
C15 C 1.0847(3) 0.5309(3) 0.06199(2) 0.0265(5) Uani 1 1 d . . . . .
H15 H 1.083731 0.448366 0.066087 0.032 Uiso 1 1 calc R . . . .
C16 C 0.6362(3) 0.7391(3) 0.04723(2) 0.0294(5) Uani 1 1 d . . . . .
H16 H 0.541684 0.662487 0.048512 0.035 Uiso 1 1 calc R . . . .
C17 C 0.9127(3) 0.9626(3) 0.04349(2) 0.0355(6) Uani 1 1 d . . . . .
H17 H 1.007067 1.039537 0.042210 0.043 Uiso 1 1 calc R . . . .
C18 C 1.2269(3) 0.7850(3) 0.05999(2) 0.0309(5) Uani 1 1 d . . . . .
C19 C 0.3749(3) 0.4529(3) 0.01374(2) 0.0322(6) Uani 1 1 d . . . . .
H19 H 0.421358 0.496206 0.006533 0.039 Uiso 1 1 calc R . . . .
C20 C 1.1613(3) 0.6687(3) 0.06924(2) 0.0296(5) Uani 1 1 d . . . . .
H20A H 1.092870 0.680758 0.074245 0.036 Uiso 1 1 calc R . . . .
H20B H 1.235942 0.669025 0.074333 0.036 Uiso 1 1 calc R . . . .
C21 C 0.8045(3) 0.9890(3) 0.04657(2) 0.0320(6) Uani 1 1 d . . . . .
C22 C 0.7022(3) 0.1366(3) -0.01569(2) 0.0377(6) Uani 1 1 d . . . . .
H22A H 0.720303 0.212774 -0.021315 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.612757 0.049883 -0.017770 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.781283 0.116666 -0.015965 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.6655(3) 0.8789(3) 0.04844(2) 0.0326(6) Uani 1 1 d . . . . .
H23 H 0.591992 0.898937 0.050507 0.039 Uiso 1 1 calc R . . . .
C24 C 1.2799(3) 0.8107(3) 0.03915(2) 0.0434(7) Uani 1 1 d . . . . .
H24 H 1.278069 0.770154 0.031662 0.052 Uiso 1 1 calc R . . . .
C25 C 0.1580(3) 0.3212(3) 0.02498(2) 0.0349(6) Uani 1 1 d . . . . .
H25 H 0.056577 0.273590 0.025422 0.042 Uiso 1 1 calc R . . . .
C26 C 0.2275(3) 0.3866(3) 0.01455(2) 0.0395(7) Uani 1 1 d . . . . .
H26 H 0.173366 0.385819 0.007906 0.047 Uiso 1 1 calc R . . . .
C27 C 1.2831(4) 0.9307(3) 0.06118(3) 0.0430(7) Uani 1 1 d . . . . .
H27 H 1.284980 0.971435 0.068655 0.052 Uiso 1 1 calc R . . . .
C28 C 1.3358(4) 0.9567(4) 0.04035(3) 0.0545(10) Uani 1 1 d . . . . .
H28 H 1.373994 1.016940 0.033640 0.065 Uiso 1 1 calc R . . . .
C29 C 1.3367(4) 1.0163(4) 0.05124(3) 0.0566(10) Uani 1 1 d . . . . .
H29 H 1.374336 1.116566 0.051879 0.068 Uiso 1 1 calc R . . . .
C30 C 0.6996(3) 0.4181(2) 0.06260(2) 0.0217(5) Uani 1 1 d . . . . .
C31 C 0.6971(2) 0.4840(2) 0.05285(2) 0.0225(5) Uani 1 1 d . . . . .
C32 C 0.4611(3) 0.3405(3) 0.06999(2) 0.0231(5) Uani 1 1 d . . . . .
C33 C 0.7047(3) 0.4947(3) 0.03104(2) 0.0223(5) Uani 1 1 d . . . . .
C34 C 0.4557(3) 0.4563(2) 0.02352(2) 0.0237(5) Uani 1 1 d . . . . .
C35 C 0.7938(3) 0.2793(3) 0.01580(2) 0.0282(5) Uani 1 1 d . . . . .
H35 H 0.872893 0.313020 0.021031 0.034 Uiso 1 1 calc R . . . .
C36 C 0.2376(3) 0.2497(3) 0.08121(2) 0.0258(5) Uani 1 1 d . . . . .
C37 C 0.2650(3) 0.3947(3) 0.08536(2) 0.0325(6) Uani 1 1 d . . . . .
H37A H 0.333480 0.427814 0.091904 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.175009 0.386904 0.088019 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.304250 0.463229 0.078825 0.049 Uiso 1 1 calc GR . . . .
C38 C 1.1647(3) 0.5659(3) 0.05021(2) 0.0310(5) Uani 1 1 d . . . . .
H38A H 1.240998 0.540547 0.050377 0.037 Uiso 1 1 calc R . . . .
H38B H 1.098583 0.514640 0.043610 0.037 Uiso 1 1 calc R . . . .
C39 C 0.2372(3) 0.3259(3) 0.03473(2) 0.0276(5) Uani 1 1 d . . . . .
H39 H 0.190057 0.282768 0.041917 0.033 Uiso 1 1 calc R . . . .
C40 C 0.1790(3) 0.1412(3) 0.09122(2) 0.0312(6) Uani 1 1 d . . . . .
H40A H 0.163469 0.048776 0.088391 0.047 Uiso 1 1 calc GR . . . .
H40B H 0.088067 0.130564 0.093968 0.047 Uiso 1 1 calc GR . . . .
H40C H 0.247646 0.174506 0.097758 0.047 Uiso 1 1 calc GR . . . .
C41 C 0.5662(3) 0.1809(3) 0.00038(2) 0.0320(6) Uani 1 1 d . . . . .
H41 H 0.487090 0.147276 -0.004852 0.038 Uiso 1 1 calc R . . . .
Cl2 Cl 1.1724(3) 1.0210(4) -0.00979(3) 0.0714(9) Uani 0.5 1 d D . P A -1
Cl3 Cl 1.1619(3) 0.9707(3) 0.01537(2) 0.0544(5) Uani 0.5 1 d D . P A -1
Cl4 Cl 0.9362(2) 0.9923(3) 0.00405(2) 0.0755(8) Uani 0.5 1 d D . P A -1
C42 C 1.0624(7) 0.9372(7) 0.00222(6) 0.0475(15) Uani 0.5 1 d D . P A -1
H42 H 1.010071 0.831751 0.000752 0.057 Uiso 0.5 1 calc R . P A -1


_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 C21 1.749(3) . ?
O1 C32 1.212(3) . ?
O2 C32 1.348(3) . ?
O2 C36 1.481(3) . ?
O3 C2 1.323(3) . ?
O3 C15 1.464(3) . ?
O4 C2 1.216(3) . ?
O5 N2 1.445(3) . ?
O5 C9 1.365(3) . ?
O6 C9 1.198(3) . ?
N1 H1 0.8802 . ?
N1 C30 1.398(3) . ?
N1 C32 1.364(3) . ?
N2 C5 1.288(3) . ?
C1 C7 1.517(3) . ?
C1 C10 1.392(3) . ?
C1 C35 1.385(4) . ?
C2 C30 1.495(3) . ?
C3 C4 1.500(3) . ?
C3 C8 1.393(4) . ?
C3 C16 1.393(4) . ?
C4 C31 1.301(3) . ?
C4 C33 1.534(3) . ?
C5 C33 1.509(3) . ?
C5 C34 1.465(3) . ?
C6 H6 0.9500 . ?
C6 C12 1.386(4) . ?
C6 C35 1.394(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C33 1.547(3) . ?
C8 H8 0.9500 . ?
C8 C17 1.387(4) . ?
C9 C33 1.526(3) . ?
C10 H10 0.9500 . ?
C10 C41 1.388(3) . ?
C11 C18 1.394(3) . ?
C11 C24 1.388(4) . ?
C11 C38 1.503(4) . ?
C12 C22 1.516(3) . ?
C12 C41 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C34 1.401(3) . ?
C13 C39 1.386(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C36 1.526(3) . ?
C15 H15 1.0000 . ?
C15 C20 1.531(3) . ?
C15 C38 1.531(3) . ?
C16 H16 0.9500 . ?
C16 C23 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C21 1.380(4) . ?
C18 C20 1.512(4) . ?
C18 C27 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C26 1.384(4) . ?
C19 C34 1.398(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C23 1.388(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C28 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C25 C39 1.382(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.321(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.516(4) . ?
C36 C40 1.523(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
Cl2 C42 1.733(7) . ?
Cl3 C42 1.764(7) . ?
Cl4 C42 1.751(7) . ?
C42 H42 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
C32 O2 C36 120.47(18) . . ?
C2 O3 C15 117.59(18) . . ?
C9 O5 N2 109.82(17) . . ?
C30 N1 H1 118.6 . . ?
C32 N1 H1 118.7 . . ?
C32 N1 C30 122.7(2) . . ?
C5 N2 O5 108.84(19) . . ?
C10 C1 C7 122.0(2) . . ?
C35 C1 C7 119.5(2) . . ?
C35 C1 C10 118.5(2) . . ?
O3 C2 C30 111.31(19) . . ?
O4 C2 O3 125.8(2) . . ?
O4 C2 C30 122.9(2) . . ?
C8 C3 C4 119.9(2) . . ?
C16 C3 C4 120.7(2) . . ?
C16 C3 C8 119.4(2) . . ?
C3 C4 C33 118.40(19) . . ?
C31 C4 C3 120.5(2) . . ?
C31 C4 C33 121.1(2) . . ?
N2 C5 C33 113.1(2) . . ?
N2 C5 C34 121.0(2) . . ?
C34 C5 C33 125.8(2) . . ?
C12 C6 H6 119.5 . . ?
C12 C6 C35 121.1(2) . . ?
C35 C6 H6 119.5 . . ?
C1 C7 H7A 109.0 . . ?
C1 C7 H7B 109.0 . . ?
C1 C7 C33 112.76(18) . . ?
H7A C7 H7B 107.8 . . ?
C33 C7 H7A 109.0 . . ?
C33 C7 H7B 109.0 . . ?
C3 C8 H8 119.8 . . ?
C17 C8 C3 120.4(3) . . ?
C17 C8 H8 119.8 . . ?
O5 C9 C33 108.3(2) . . ?
O6 C9 O5 121.9(2) . . ?
O6 C9 C33 129.7(2) . . ?
C1 C10 H10 119.7 . . ?
C41 C10 C1 120.5(2) . . ?
C41 C10 H10 119.7 . . ?
C18 C11 C38 110.7(2) . . ?
C24 C11 C18 120.2(3) . . ?
C24 C11 C38 129.1(2) . . ?
C6 C12 C22 121.0(2) . . ?
C6 C12 C41 118.0(2) . . ?
C41 C12 C22 121.1(2) . . ?
C34 C13 H13 119.9 . . ?
C39 C13 H13 119.9 . . ?
C39 C13 C34 120.2(2) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C36 C14 H14A 109.5 . . ?
C36 C14 H14B 109.5 . . ?
C36 C14 H14C 109.5 . . ?
O3 C15 H15 112.2 . . ?
O3 C15 C20 110.0(2) . . ?
O3 C15 C38 104.53(19) . . ?
C20 C15 H15 112.2 . . ?
C38 C15 H15 112.2 . . ?
C38 C15 C20 105.3(2) . . ?
C3 C16 H16 119.6 . . ?
C23 C16 C3 120.8(3) . . ?
C23 C16 H16 119.6 . . ?
C8 C17 H17 120.4 . . ?
C21 C17 C8 119.1(3) . . ?
C21 C17 H17 120.4 . . ?
C11 C18 C20 109.6(2) . . ?
C27 C18 C11 121.0(3) . . ?
C27 C18 C20 129.4(2) . . ?
C26 C19 H19 119.9 . . ?
C26 C19 C34 120.2(2) . . ?
C34 C19 H19 119.9 . . ?
C15 C20 H20A 111.0 . . ?
C15 C20 H20B 111.0 . . ?
C18 C20 C15 103.7(2) . . ?
C18 C20 H20A 111.0 . . ?
C18 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C17 C21 Cl1 118.8(2) . . ?
C17 C21 C23 121.8(3) . . ?
C23 C21 Cl1 119.4(2) . . ?
C12 C22 H22A 109.5 . . ?
C12 C22 H22B 109.5 . . ?
C12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C21 118.5(3) . . ?
C16 C23 H23 120.7 . . ?
C21 C23 H23 120.7 . . ?
C11 C24 H24 120.6 . . ?
C28 C24 C11 118.7(3) . . ?
C28 C24 H24 120.6 . . ?
C26 C25 H25 120.2 . . ?
C39 C25 H25 120.2 . . ?
C39 C25 C26 119.6(3) . . ?
C19 C26 C25 120.6(2) . . ?
C19 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C18 C27 H27 120.7 . . ?
C18 C27 C29 118.7(3) . . ?
C29 C27 H27 120.7 . . ?
C24 C28 H28 119.6 . . ?
C24 C28 C29 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C29 C28 120.5(3) . . ?
C27 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
N1 C30 C2 114.45(19) . . ?
C31 C30 N1 126.5(2) . . ?
C31 C30 C2 119.0(2) . . ?
C4 C31 C30 172.4(3) . . ?
O1 C32 O2 126.5(2) . . ?
O1 C32 N1 124.6(2) . . ?
O2 C32 N1 108.9(2) . . ?
C4 C33 C7 112.85(18) . . ?
C5 C33 C4 112.6(2) . . ?
C5 C33 C7 112.84(19) . . ?
C5 C33 C9 99.95(18) . . ?
C9 C33 C4 109.12(19) . . ?
C9 C33 C7 108.6(2) . . ?
C13 C34 C5 120.2(2) . . ?
C19 C34 C5 120.8(2) . . ?
C19 C34 C13 118.9(2) . . ?
C1 C35 C6 120.7(2) . . ?
C1 C35 H35 119.7 . . ?
C6 C35 H35 119.7 . . ?
O2 C36 C14 110.39(19) . . ?
O2 C36 C37 109.9(2) . . ?
O2 C36 C40 101.56(19) . . ?
C37 C36 C14 112.4(2) . . ?
C37 C36 C40 110.8(2) . . ?
C40 C36 C14 111.3(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C11 C38 C15 103.3(2) . . ?
C11 C38 H38A 111.1 . . ?
C11 C38 H38B 111.1 . . ?
C15 C38 H38A 111.1 . . ?
C15 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C13 C39 H39 119.7 . . ?
C25 C39 C13 120.5(2) . . ?
C25 C39 H39 119.7 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C10 C41 C12 121.2(2) . . ?
C10 C41 H41 119.4 . . ?
C12 C41 H41 119.4 . . ?
Cl2 C42 Cl3 111.5(4) . . ?
Cl2 C42 Cl4 111.2(4) . . ?
Cl2 C42 H42 108.3 . . ?
Cl3 C42 H42 108.3 . . ?
Cl4 C42 Cl3 109.2(4) . . ?
Cl4 C42 H42 108.3 . . ?

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
Cl1 C21 C23 C16 -177.98(19) . . . . ?
O3 C2 C30 N1 168.81(19) . . . . ?
O3 C2 C30 C31 -14.0(3) . . . . ?
O3 C15 C20 C18 -86.3(2) . . . . ?
O3 C15 C38 C11 89.5(2) . . . . ?
O4 C2 C30 N1 -11.5(3) . . . . ?
O4 C2 C30 C31 165.7(2) . . . . ?
O5 N2 C5 C33 -0.2(3) . . . . ?
O5 N2 C5 C34 -176.3(2) . . . . ?
O5 C9 C33 C4 -118.2(2) . . . . ?
O5 C9 C33 C5 0.1(2) . . . . ?
O5 C9 C33 C7 118.4(2) . . . . ?
O6 C9 C33 C4 63.3(3) . . . . ?
O6 C9 C33 C5 -178.5(3) . . . . ?
O6 C9 C33 C7 -60.1(3) . . . . ?
N2 O5 C9 O6 178.5(2) . . . . ?
N2 O5 C9 C33 -0.2(3) . . . . ?
N2 C5 C33 C4 115.8(2) . . . . ?
N2 C5 C33 C7 -115.1(2) . . . . ?
N2 C5 C33 C9 0.1(3) . . . . ?
N2 C5 C34 C13 -167.7(2) . . . . ?
N2 C5 C34 C19 14.4(4) . . . . ?
C1 C7 C33 C4 -175.0(2) . . . . ?
C1 C7 C33 C5 56.0(3) . . . . ?
C1 C7 C33 C9 -53.9(3) . . . . ?
C1 C10 C41 C12 0.5(4) . . . . ?
C2 O3 C15 C20 -80.3(3) . . . . ?
C2 O3 C15 C38 167.2(2) . . . . ?
C3 C4 C33 C5 -48.3(3) . . . . ?
C3 C4 C33 C7 -177.5(2) . . . . ?
C3 C4 C33 C9 61.7(3) . . . . ?
C3 C8 C17 C21 0.0(4) . . . . ?
C3 C16 C23 C21 -0.2(4) . . . . ?
C4 C3 C8 C17 -177.5(2) . . . . ?
C4 C3 C16 C23 177.6(2) . . . . ?
C6 C12 C41 C10 0.5(4) . . . . ?
C7 C1 C10 C41 176.3(2) . . . . ?
C7 C1 C35 C6 -176.9(2) . . . . ?
C8 C3 C4 C31 102.7(3) . . . . ?
C8 C3 C4 C33 -75.8(3) . . . . ?
C8 C3 C16 C23 -0.1(4) . . . . ?
C8 C17 C21 Cl1 178.1(2) . . . . ?
C8 C17 C21 C23 -0.3(4) . . . . ?
C9 O5 N2 C5 0.3(3) . . . . ?
C10 C1 C7 C33 -83.1(3) . . . . ?
C10 C1 C35 C6 0.5(4) . . . . ?
C11 C18 C20 C15 -15.6(3) . . . . ?
C11 C18 C27 C29 1.5(5) . . . . ?
C11 C24 C28 C29 -1.0(6) . . . . ?
C12 C6 C35 C1 0.5(4) . . . . ?
C15 O3 C2 O4 -0.3(3) . . . . ?
C15 O3 C2 C30 179.39(19) . . . . ?
C16 C3 C4 C31 -74.9(3) . . . . ?
C16 C3 C4 C33 106.6(3) . . . . ?
C16 C3 C8 C17 0.1(4) . . . . ?
C17 C21 C23 C16 0.4(4) . . . . ?
C18 C11 C24 C28 1.5(5) . . . . ?
C18 C11 C38 C15 17.4(3) . . . . ?
C18 C27 C29 C28 -1.0(6) . . . . ?
C20 C15 C38 C11 -26.4(3) . . . . ?
C20 C18 C27 C29 -179.5(3) . . . . ?
C22 C12 C41 C10 -178.7(3) . . . . ?
C24 C11 C18 C20 179.0(3) . . . . ?
C24 C11 C18 C27 -1.8(4) . . . . ?
C24 C11 C38 C15 -162.8(3) . . . . ?
C24 C28 C29 C27 0.8(6) . . . . ?
C26 C19 C34 C5 177.3(3) . . . . ?
C26 C19 C34 C13 -0.6(4) . . . . ?
C26 C25 C39 C13 -1.1(4) . . . . ?
C27 C18 C20 C15 165.3(3) . . . . ?
C30 N1 C32 O1 6.8(4) . . . . ?
C30 N1 C32 O2 -173.39(19) . . . . ?
C31 C4 C33 C5 133.2(2) . . . . ?
C31 C4 C33 C7 4.0(3) . . . . ?
C31 C4 C33 C9 -116.8(3) . . . . ?
C32 O2 C36 C14 61.0(3) . . . . ?
C32 O2 C36 C37 -63.6(3) . . . . ?
C32 O2 C36 C40 179.0(2) . . . . ?
C32 N1 C30 C2 154.8(2) . . . . ?
C32 N1 C30 C31 -22.1(4) . . . . ?
C33 C5 C34 C13 16.7(4) . . . . ?
C33 C5 C34 C19 -161.1(2) . . . . ?
C34 C5 C33 C4 -68.3(3) . . . . ?
C34 C5 C33 C7 60.8(3) . . . . ?
C34 C5 C33 C9 176.0(2) . . . . ?
C34 C13 C39 C25 -0.4(4) . . . . ?
C34 C19 C26 C25 -0.9(5) . . . . ?
C35 C1 C7 C33 94.1(3) . . . . ?
C35 C1 C10 C41 -1.0(4) . . . . ?
C35 C6 C12 C22 178.2(2) . . . . ?
C35 C6 C12 C41 -1.0(4) . . . . ?
C36 O2 C32 O1 -3.0(3) . . . . ?
C36 O2 C32 N1 177.25(19) . . . . ?
C38 C11 C18 C20 -1.2(3) . . . . ?
C38 C11 C18 C27 178.0(3) . . . . ?
C38 C11 C24 C28 -178.2(3) . . . . ?
C38 C15 C20 C18 25.8(3) . . . . ?
C39 C13 C34 C5 -176.6(2) . . . . ?
C39 C13 C34 C19 1.3(4) . . . . ?
C39 C25 C26 C19 1.7(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
