# Electronic Supplementary Material (ESI) for Materials Horizons.
# 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. 
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#######################################################################

data_cu_230301e_0m
_database_code_depnum_ccdc_archive 'CCDC 2270087'
loop_
_audit_author_name
_audit_author_address
'yang liu'
;Shandong university
China
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5-beta
(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         'C30 H24 N O2 S, C2 H6 O, I'
_chemical_formula_sum            'C32 H30 I N O3 S'
_chemical_formula_weight         635.53
_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'
I I -0.3257 6.8362 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.431(3)
_cell_length_b                   11.607(3)
_cell_length_c                   13.247(4)
_cell_angle_alpha                87.189(9)
_cell_angle_beta                 78.325(9)
_cell_angle_gamma                74.102(10)
_cell_volume                     1365.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      66.523
_cell_measurement_theta_min      3.407
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    10.200
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1295 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.6971.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16753
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.627
_diffrn_reflns_theta_max         66.627
_diffrn_reflns_theta_min         3.407
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4606
_reflns_number_total             4780
_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-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4780
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.066
_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)+(0.0553P)²+0.4166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0871
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C29 \\sim C7 \\sim O1 \\sim C23 \\sim O3: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
I1 \\sim I1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
3. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C23(H23)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C21(H21A,H21B), C7(H7A,H7B), C29(H29A,H29B), C15(H15A,H15B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C12(H12), C16(H16), C20(H20), C26(H26), C32(H32), C17(H17),
 C9(H9), C19(H19), C5(H5), C11(H11), C3(H3), C25(H25), C13(H13)
4.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
4.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
I1 I 0.74571(3) 0.29306(2) 0.12003(2) 0.05817(12) Uani 0.9847(10) 1 d . U P A 1
S1 S 0.66546(8) 0.19950(6) 0.59189(5) 0.05000(17) Uani 1 1 d . . . . .
O1 O 0.4099(2) 0.15846(18) 0.90576(16) 0.0597(5) Uani 1 1 d . U . . .
N1 N 0.6246(2) 0.29195(19) 0.76956(16) 0.0436(4) Uani 1 1 d . . . . .
O3 O 0.2869(3) 0.2603(2) 1.05311(17) 0.0691(6) Uani 1 1 d . U . . .
O2 O 0.6045(3) 0.1886(2) 0.36309(19) 0.0776(7) Uani 1 1 d . . . . .
H2 H 0.622978 0.225725 0.308139 0.116 Uiso 1 1 calc R U . . .
C1 C 0.2247(3) 0.5122(2) 0.45493(19) 0.0419(5) Uani 1 1 d . . . . .
C4 C 0.0932(3) 0.6009(2) 0.43649(19) 0.0424(5) Uani 1 1 d . . . . .
C6 C 0.0048(3) 0.6843(2) 0.5158(2) 0.0459(6) Uani 1 1 d . . . . .
C8 C 0.4438(3) 0.4065(2) 0.6660(2) 0.0475(6) Uani 1 1 d . . . . .
H8 H 0.394869 0.464316 0.718988 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3074(3) 0.4291(2) 0.3725(2) 0.0450(5) Uani 1 1 d . . . . .
H10 H 0.395505 0.369918 0.382430 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3945(3) 0.4180(2) 0.5764(2) 0.0454(5) Uani 1 1 d . . . . .
H12 H 0.449044 0.360926 0.523752 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2658(3) 0.5095(2) 0.5524(2) 0.0444(5) Uani 1 1 d . . . . .
C16 C 0.1769(3) 0.5944(2) 0.6284(2) 0.0486(6) Uani 1 1 d . . . . .
H16 H 0.204990 0.593361 0.693405 0.058 Uiso 1 1 calc R U . . .
C18 C -0.0842(3) 0.6923(2) 0.3224(2) 0.0481(6) Uani 1 1 d . . . . .
C20 C 0.2627(3) 0.4333(2) 0.2813(2) 0.0466(5) Uani 1 1 d . . . . .
H20 H 0.319284 0.375957 0.229344 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5685(3) 0.3089(2) 0.68368(19) 0.0451(5) Uani 1 1 d . . . . .
C24 C 0.0478(3) 0.6054(2) 0.3397(2) 0.0446(5) Uani 1 1 d . . . . .
C26 C 0.0505(3) 0.6786(2) 0.6104(2) 0.0509(6) Uani 1 1 d . . . . .
H26 H -0.007038 0.734287 0.663333 0.061 Uiso 1 1 calc R U . . .
C28 C 0.1325(3) 0.5216(2) 0.2607(2) 0.0450(5) Uani 1 1 d . . . . .
C30 C 0.7479(3) 0.1911(2) 0.7675(2) 0.0443(5) Uani 1 1 d . . . . .
C32 C -0.1286(3) 0.7696(2) 0.4959(2) 0.0516(6) Uani 1 1 d . . . . .
H32 H -0.188238 0.825050 0.548537 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5648(3) 0.3746(2) 0.86048(19) 0.0450(5) Uani 1 1 d . . . . .
H2A H 0.549676 0.458100 0.835653 0.054 Uiso 1 1 calc R U . . .
H2B H 0.641261 0.359840 0.904352 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8307(3) 0.1510(2) 0.8444(2) 0.0485(6) Uani 1 1 d . . . . .
H17 H 0.805923 0.192299 0.908457 0.058 Uiso 1 1 calc R U . . .
C9 C 0.9880(3) -0.0125(3) 0.7309(2) 0.0554(6) Uani 1 1 d . . . . .
H9 H 1.070676 -0.082118 0.719813 0.067 Uiso 1 1 calc R U . . .
C19 C 0.0859(3) 0.5283(3) 0.1665(2) 0.0536(6) Uani 1 1 d . . . . .
H19 H 0.142558 0.473082 0.113012 0.064 Uiso 1 1 calc R U . . .
C5 C -0.1714(3) 0.7731(2) 0.4044(2) 0.0535(6) Uani 1 1 d . . . . .
H5 H -0.260988 0.830199 0.394181 0.064 Uiso 1 1 calc R U . . .
C21 C 0.4180(3) 0.3623(2) 0.9262(2) 0.0485(6) Uani 1 1 d . . . . .
H21A H 0.385338 0.424215 0.981076 0.058 Uiso 1 1 calc R U . . .
H21B H 0.341175 0.380526 0.882377 0.058 Uiso 1 1 calc R U . . .
C11 C 0.9498(3) 0.0497(3) 0.8246(2) 0.0536(6) Uani 1 1 d . . . . .
H11 H 1.007557 0.021203 0.876204 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4186(3) 0.2429(2) 0.9765(2) 0.0515(6) Uani 1 1 d . U . . .
H23 H 0.509975 0.211706 1.007549 0.062 Uiso 1 1 calc R U . . .
C3 C -0.1265(3) 0.6950(3) 0.2272(2) 0.0554(6) Uani 1 1 d . . . . .
H3 H -0.214384 0.753039 0.215186 0.066 Uiso 1 1 calc R U . . .
C25 C -0.0422(3) 0.6144(3) 0.1499(2) 0.0577(7) Uani 1 1 d . . . . .
H25 H -0.071966 0.617895 0.085172 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9061(3) 0.0266(2) 0.6544(2) 0.0531(6) Uani 1 1 d . . . . .
H13 H 0.931019 -0.015100 0.590534 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7858(3) 0.1293(2) 0.6740(2) 0.0463(5) Uani 1 1 d . . . . .
C7 C 0.2447(5) 0.1511(3) 1.0613(3) 0.0759(8) Uani 1 1 d . U . . .
H7A H 0.133904 0.166736 1.075289 0.091 Uiso 1 1 calc R U . . .
H7B H 0.284596 0.100907 1.117195 0.091 Uiso 1 1 calc R U . . .
C29 C 0.3126(5) 0.0912(3) 0.9592(3) 0.0751(8) Uani 1 1 d . U . . .
H29A H 0.369952 0.007379 0.968123 0.090 Uiso 1 1 calc R U . . .
H29B H 0.233301 0.090985 0.920362 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5758(6) 0.0786(4) 0.3402(4) 0.0968(14) Uani 1 1 d . . . . .
H15A H 0.536790 0.042927 0.405737 0.116 Uiso 1 1 calc R U . . .
H15B H 0.672346 0.022204 0.308395 0.116 Uiso 1 1 calc R U . . .
C31 C 0.4685(6) 0.0898(4) 0.2709(4) 0.0980(14) Uani 1 1 d . . . . .
H31A H 0.506287 0.124043 0.205200 0.147 Uiso 1 1 calc R U . . .
H31B H 0.370780 0.142393 0.302862 0.147 Uiso 1 1 calc R U . . .
H31C H 0.457216 0.010537 0.258644 0.147 Uiso 1 1 calc R U . . .
I1A I 0.8210(19) 0.3288(14) 0.0948(13) 0.070(4) Uani 0.0153(10) 1 d . U P A 2


_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
S1 C22 1.730(3) . ?
S1 C27 1.743(3) . ?
O1 C23 1.418(3) . ?
O1 C29 1.424(4) . ?
N1 C22 1.333(3) . ?
N1 C30 1.403(3) . ?
N1 C2 1.494(3) . ?
O3 C23 1.409(4) . ?
O3 C7 1.422(4) . ?
O2 H2 0.8400 . ?
O2 C15 1.434(6) . ?
C1 C4 1.434(4) . ?
C1 C10 1.442(4) . ?
C1 C14 1.418(4) . ?
C4 C6 1.427(4) . ?
C4 C24 1.425(4) . ?
C6 C26 1.399(4) . ?
C6 C32 1.435(4) . ?
C8 H8 0.9500 . ?
C8 C12 1.348(4) . ?
C8 C22 1.441(4) . ?
C10 H10 0.9500 . ?
C10 C20 1.352(4) . ?
C12 H12 0.9500 . ?
C12 C14 1.456(4) . ?
C14 C16 1.411(4) . ?
C16 H16 0.9500 . ?
C16 C26 1.373(4) . ?
C18 C24 1.423(4) . ?
C18 C5 1.433(4) . ?
C18 C3 1.395(4) . ?
C20 H20 0.9500 . ?
C20 C28 1.432(4) . ?
C24 C28 1.420(4) . ?
C26 H26 0.9500 . ?
C28 C19 1.396(4) . ?
C30 C17 1.393(4) . ?
C30 C27 1.394(4) . ?
C32 H32 0.9500 . ?
C32 C5 1.348(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C21 1.517(4) . ?
C17 H17 0.9500 . ?
C17 C11 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C11 1.399(4) . ?
C9 C13 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C25 1.390(4) . ?
C5 H5 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C23 1.508(4) . ?
C11 H11 0.9500 . ?
C23 H23 1.0000 . ?
C3 H3 0.9500 . ?
C3 C25 1.383(5) . ?
C25 H25 0.9500 . ?
C13 H13 0.9500 . ?
C13 C27 1.396(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C29 1.490(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C31 1.474(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C22 S1 C27 91.02(13) . . ?
C23 O1 C29 107.4(2) . . ?
C22 N1 C30 114.7(2) . . ?
C22 N1 C2 123.3(2) . . ?
C30 N1 C2 122.0(2) . . ?
C23 O3 C7 107.0(2) . . ?
C15 O2 H2 109.5 . . ?
C4 C1 C10 117.5(2) . . ?
C14 C1 C4 119.0(2) . . ?
C14 C1 C10 123.5(2) . . ?
C6 C4 C1 120.2(2) . . ?
C24 C4 C1 120.4(2) . . ?
C24 C4 C6 119.4(2) . . ?
C4 C6 C32 118.8(3) . . ?
C26 C6 C4 118.7(2) . . ?
C26 C6 C32 122.5(3) . . ?
C12 C8 H8 119.0 . . ?
C12 C8 C22 121.9(2) . . ?
C22 C8 H8 119.0 . . ?
C1 C10 H10 119.2 . . ?
C20 C10 C1 121.7(2) . . ?
C20 C10 H10 119.2 . . ?
C8 C12 H12 116.9 . . ?
C8 C12 C14 126.3(3) . . ?
C14 C12 H12 116.9 . . ?
C1 C14 C12 121.0(2) . . ?
C16 C14 C1 119.2(2) . . ?
C16 C14 C12 119.7(2) . . ?
C14 C16 H16 119.3 . . ?
C26 C16 C14 121.5(3) . . ?
C26 C16 H16 119.3 . . ?
C24 C18 C5 118.8(3) . . ?
C3 C18 C24 119.3(3) . . ?
C3 C18 C5 122.0(3) . . ?
C10 C20 H20 119.0 . . ?
C10 C20 C28 121.9(2) . . ?
C28 C20 H20 119.0 . . ?
N1 C22 S1 111.95(19) . . ?
N1 C22 C8 125.5(2) . . ?
C8 C22 S1 122.6(2) . . ?
C18 C24 C4 120.2(2) . . ?
C28 C24 C4 120.2(2) . . ?
C28 C24 C18 119.6(2) . . ?
C6 C26 H26 119.3 . . ?
C16 C26 C6 121.5(2) . . ?
C16 C26 H26 119.3 . . ?
C24 C28 C20 118.3(2) . . ?
C19 C28 C20 122.7(3) . . ?
C19 C28 C24 119.0(2) . . ?
C17 C30 N1 128.0(2) . . ?
C17 C30 C27 120.3(2) . . ?
C27 C30 N1 111.7(2) . . ?
C6 C32 H32 119.2 . . ?
C5 C32 C6 121.6(3) . . ?
C5 C32 H32 119.2 . . ?
N1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
N1 C2 C21 114.7(2) . . ?
H2A C2 H2B 107.6 . . ?
C21 C2 H2A 108.6 . . ?
C21 C2 H2B 108.6 . . ?
C30 C17 H17 121.0 . . ?
C11 C17 C30 117.9(3) . . ?
C11 C17 H17 121.0 . . ?
C11 C9 H9 119.8 . . ?
C13 C9 H9 119.8 . . ?
C13 C9 C11 120.4(3) . . ?
C28 C19 H19 119.5 . . ?
C25 C19 C28 121.0(3) . . ?
C25 C19 H19 119.5 . . ?
C18 C5 H5 119.4 . . ?
C32 C5 C18 121.2(3) . . ?
C32 C5 H5 119.4 . . ?
C2 C21 H21A 108.0 . . ?
C2 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C23 C21 C2 117.2(2) . . ?
C23 C21 H21A 108.0 . . ?
C23 C21 H21B 108.0 . . ?
C17 C11 C9 121.9(3) . . ?
C17 C11 H11 119.0 . . ?
C9 C11 H11 119.0 . . ?
O1 C23 C21 111.4(2) . . ?
O1 C23 H23 110.6 . . ?
O3 C23 O1 106.2(2) . . ?
O3 C23 C21 107.3(2) . . ?
O3 C23 H23 110.6 . . ?
C21 C23 H23 110.6 . . ?
C18 C3 H3 119.5 . . ?
C25 C3 C18 120.9(3) . . ?
C25 C3 H3 119.5 . . ?
C19 C25 H25 119.9 . . ?
C3 C25 C19 120.2(3) . . ?
C3 C25 H25 119.9 . . ?
C9 C13 H13 121.1 . . ?
C9 C13 C27 117.8(3) . . ?
C27 C13 H13 121.1 . . ?
C30 C27 S1 110.6(2) . . ?
C30 C27 C13 121.6(3) . . ?
C13 C27 S1 127.8(2) . . ?
O3 C7 H7A 110.8 . . ?
O3 C7 H7B 110.8 . . ?
O3 C7 C29 104.7(3) . . ?
H7A C7 H7B 108.9 . . ?
C29 C7 H7A 110.8 . . ?
C29 C7 H7B 110.8 . . ?
O1 C29 C7 106.3(3) . . ?
O1 C29 H29A 110.5 . . ?
O1 C29 H29B 110.5 . . ?
C7 C29 H29A 110.5 . . ?
C7 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
O2 C15 H15A 108.5 . . ?
O2 C15 H15B 108.5 . . ?
O2 C15 C31 115.1(3) . . ?
H15A C15 H15B 107.5 . . ?
C31 C15 H15A 108.5 . . ?
C31 C15 H15B 108.5 . . ?
C15 C31 H31A 109.5 . . ?
C15 C31 H31B 109.5 . . ?
C15 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C30 C17 C11 -179.1(2) . . . . ?
N1 C30 C27 S1 -0.1(3) . . . . ?
N1 C30 C27 C13 179.4(2) . . . . ?
N1 C2 C21 C23 61.5(3) . . . . ?
O3 C7 C29 O1 9.8(4) . . . . ?
C1 C4 C6 C26 1.1(4) . . . . ?
C1 C4 C6 C32 -178.1(2) . . . . ?
C1 C4 C24 C18 178.9(2) . . . . ?
C1 C4 C24 C28 0.1(3) . . . . ?
C1 C10 C20 C28 1.2(4) . . . . ?
C1 C14 C16 C26 0.8(4) . . . . ?
C4 C1 C10 C20 -0.6(4) . . . . ?
C4 C1 C14 C12 177.4(2) . . . . ?
C4 C1 C14 C16 -0.3(3) . . . . ?
C4 C6 C26 C16 -0.6(4) . . . . ?
C4 C6 C32 C5 -0.4(4) . . . . ?
C4 C24 C28 C20 0.4(4) . . . . ?
C4 C24 C28 C19 -179.8(2) . . . . ?
C6 C4 C24 C18 0.1(3) . . . . ?
C6 C4 C24 C28 -178.7(2) . . . . ?
C6 C32 C5 C18 -0.7(4) . . . . ?
C8 C12 C14 C1 -179.9(2) . . . . ?
C8 C12 C14 C16 -2.2(4) . . . . ?
C10 C1 C4 C6 178.8(2) . . . . ?
C10 C1 C4 C24 0.0(3) . . . . ?
C10 C1 C14 C12 -1.9(4) . . . . ?
C10 C1 C14 C16 -179.6(2) . . . . ?
C10 C20 C28 C24 -1.0(4) . . . . ?
C10 C20 C28 C19 179.1(2) . . . . ?
C12 C8 C22 S1 0.3(4) . . . . ?
C12 C8 C22 N1 179.3(2) . . . . ?
C12 C14 C16 C26 -176.9(2) . . . . ?
C14 C1 C4 C6 -0.6(3) . . . . ?
C14 C1 C4 C24 -179.3(2) . . . . ?
C14 C1 C10 C20 178.7(2) . . . . ?
C14 C16 C26 C6 -0.3(4) . . . . ?
C18 C24 C28 C20 -178.4(2) . . . . ?
C18 C24 C28 C19 1.4(4) . . . . ?
C18 C3 C25 C19 0.6(4) . . . . ?
C20 C28 C19 C25 179.2(3) . . . . ?
C22 S1 C27 C30 0.1(2) . . . . ?
C22 S1 C27 C13 -179.3(3) . . . . ?
C22 N1 C30 C17 179.3(2) . . . . ?
C22 N1 C30 C27 0.1(3) . . . . ?
C22 N1 C2 C21 76.2(3) . . . . ?
C22 C8 C12 C14 176.9(2) . . . . ?
C24 C4 C6 C26 179.8(2) . . . . ?
C24 C4 C6 C32 0.6(3) . . . . ?
C24 C18 C5 C32 1.5(4) . . . . ?
C24 C18 C3 C25 0.2(4) . . . . ?
C24 C28 C19 C25 -0.6(4) . . . . ?
C26 C6 C32 C5 -179.5(3) . . . . ?
C28 C19 C25 C3 -0.4(4) . . . . ?
C30 N1 C22 S1 0.0(3) . . . . ?
C30 N1 C22 C8 -179.1(2) . . . . ?
C30 N1 C2 C21 -105.4(3) . . . . ?
C30 C17 C11 C9 -0.1(4) . . . . ?
C32 C6 C26 C16 178.5(3) . . . . ?
C2 N1 C22 S1 178.53(17) . . . . ?
C2 N1 C22 C8 -0.6(4) . . . . ?
C2 N1 C30 C17 0.8(4) . . . . ?
C2 N1 C30 C27 -178.5(2) . . . . ?
C2 C21 C23 O1 -79.2(3) . . . . ?
C2 C21 C23 O3 164.9(2) . . . . ?
C17 C30 C27 S1 -179.4(2) . . . . ?
C17 C30 C27 C13 0.1(4) . . . . ?
C9 C13 C27 S1 179.2(2) . . . . ?
C9 C13 C27 C30 -0.2(4) . . . . ?
C5 C18 C24 C4 -1.2(4) . . . . ?
C5 C18 C24 C28 177.7(2) . . . . ?
C5 C18 C3 C25 -178.6(3) . . . . ?
C11 C9 C13 C27 0.1(4) . . . . ?
C23 O1 C29 C7 8.3(4) . . . . ?
C23 O3 C7 C29 -24.4(4) . . . . ?
C3 C18 C24 C4 180.0(2) . . . . ?
C3 C18 C24 C28 -1.2(4) . . . . ?
C3 C18 C5 C32 -179.7(3) . . . . ?
C13 C9 C11 C17 0.0(4) . . . . ?
C27 S1 C22 N1 -0.1(2) . . . . ?
C27 S1 C22 C8 179.1(2) . . . . ?
C27 C30 C17 C11 0.1(4) . . . . ?
C7 O3 C23 O1 30.2(3) . . . . ?
C7 O3 C23 C21 149.5(3) . . . . ?
C29 O1 C23 O3 -23.6(3) . . . . ?
C29 O1 C23 C21 -140.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
