# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_22020750_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2150681'
loop_
_audit_author_name
_audit_author_address
'Zaiyong Zhang'
;Shanghai institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_audit_creation_date             2020-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 F3 N3 O6 S Si'
_chemical_formula_sum            'C32 H38 F3 N3 O6 S Si'
_chemical_formula_weight         677.80
_chemical_absolute_configuration rm
_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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.5652(9)
_cell_length_b                   14.6334(11)
_cell_length_c                   12.0301(11)
_cell_angle_alpha                90
_cell_angle_beta                 112.076(2)
_cell_angle_gamma                90
_cell_volume                     1886.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2087
_cell_measurement_temperature    170
_cell_measurement_theta_max      22.953
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1020 before and 0.0712 after correction. The Ratio of minimum to maximum transmission is 0.9072. 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    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.1237
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14406
_diffrn_reflns_point_group_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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         0.620
_reflns_Friedel_fraction_full    0.707
_reflns_Friedel_fraction_max     0.664
_reflns_number_gt                3728
_reflns_number_total             6469
_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 V8.40A (?, 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         0.665
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 1066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.017
_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)+(0.1186P)²+1.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2526
_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 Riding coordinates:
 N2(H2)
2.b Ternary CH refined with riding coordinates:
 C20(H20), C26(H26), C23(H23), C29(H29)
2.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C15(H15), C9(H9), C16(H16), C5(H5), C4(H4), C1(H1),
 C3(H3), C2(H2A)
2.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C27(H27A,H27B,H27C)
;
_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
S01 S 0.5619(3) 0.30454(19) 0.8688(3) 0.0565(8) Uani 1 1 d . . . . .
Si1 Si -0.0349(2) 0.4293(2) 0.5574(3) 0.0506(8) Uani 1 1 d . . . . .
O6 O 0.6869(6) 0.7853(5) 0.9985(7) 0.0560(19) Uani 1 1 d . . . . .
F3 F 0.4788(8) 0.3862(5) 0.6606(6) 0.088(2) Uani 1 1 d . . . . .
O5 O 0.6474(7) 0.5669(6) 0.7153(9) 0.081(3) Uani 1 1 d . . . . .
N3 N 0.1173(6) 0.4727(5) 0.6342(7) 0.0389(19) Uani 1 1 d . . . . .
F2 F 0.3700(9) 0.2699(6) 0.6745(7) 0.104(3) Uani 1 1 d . . . . .
O4 O 0.6564(7) 0.5618(5) 1.0639(7) 0.062(2) Uani 1 1 d . . . . .
O2 O 0.6795(7) 0.3463(7) 0.8905(8) 0.079(3) Uani 1 1 d . . . . .
N2 N 0.4768(7) 0.3702(5) 0.9119(7) 0.0438(19) Uani 1 1 d . . . . .
H2 H 0.397888 0.362395 0.865618 0.053 Uiso 1 1 d R . . . .
N1 N 0.7068(7) 0.6774(6) 0.8672(8) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.6191(8) 0.4328(6) 1.1434(7) 0.085(3) Uani 1 1 d . . . . .
F1 F 0.5462(10) 0.2487(7) 0.6607(8) 0.120(3) Uani 1 1 d . . . . .
C14 C 0.1591(9) 0.5607(7) 0.4733(9) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.084654 0.542186 0.409985 0.050 Uiso 1 1 calc R . . . .
C13 C 0.1861(8) 0.5322(6) 0.5899(8) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.2957(7) 0.5630(6) 0.6873(8) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.5035(8) 0.4682(6) 0.9335(8) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.536468 0.491553 0.873016 0.047 Uiso 1 1 calc R . . . .
C17 C 0.2923(8) 0.5182(6) 0.7939(7) 0.033(2) Uani 1 1 d . . . . .
C19 C 0.3869(8) 0.5207(6) 0.9199(8) 0.039(2) Uani 1 1 d . . . . .
H19A H 0.349479 0.494584 0.974577 0.047 Uiso 1 1 calc R . . . .
H19B H 0.409229 0.585055 0.943679 0.047 Uiso 1 1 calc R . . . .
O1 O 0.5502(8) 0.2121(6) 0.9053(8) 0.080(3) Uani 1 1 d . . . . .
C18 C 0.1863(8) 0.4668(6) 0.7587(8) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.161679 0.431024 0.811959 0.045 Uiso 1 1 calc R . . . .
C8 C 0.4917(8) 0.6573(6) 0.7586(9) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.2442(9) 0.6168(9) 0.4523(9) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.227795 0.637598 0.373024 0.069 Uiso 1 1 calc R . . . .
C7 C 0.6207(8) 0.6259(8) 0.7716(9) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.5035(8) 0.7198(7) 0.8421(10) 0.048(3) Uani 1 1 d . . . . .
H9 H 0.437062 0.750273 0.854949 0.058 Uiso 1 1 calc R . . . .
C21 C 0.6013(10) 0.4846(8) 1.0580(10) 0.059(3) Uani 1 1 d . . . . .
C10 C 0.6406(10) 0.7339(8) 0.9131(11) 0.052(3) Uani 1 1 d . . . . .
C11 C 0.3790(8) 0.6206(7) 0.6641(9) 0.044(2) Uani 1 1 d . . . . .
C16 C 0.3563(10) 0.6444(9) 0.5469(11) 0.067(4) Uani 1 1 d . . . . .
H16 H 0.416062 0.679555 0.528934 0.080 Uiso 1 1 calc R . . . .
C28 C 0.0217(11) 0.2631(8) 0.6931(12) 0.074(4) Uani 1 1 d . . . . .
H28A H 0.014498 0.224362 0.624346 0.111 Uiso 1 1 calc GR . . . .
H28B H 0.002430 0.226918 0.752541 0.111 Uiso 1 1 calc GR . . . .
H28C H 0.106941 0.286867 0.729393 0.111 Uiso 1 1 calc GR . . . .
C33 C 0.4842(15) 0.3004(10) 0.7067(12) 0.076(4) Uani 1 1 d . . . . .
C5 C 0.9107(10) 0.7422(10) 0.9240(11) 0.070(4) Uani 1 1 d . . . . .
H5 H 0.873737 0.800407 0.899070 0.085 Uiso 1 1 calc R . . . .
C4 C 1.0394(12) 0.7331(13) 0.9695(13) 0.088(5) Uani 1 1 d . . . . .
H4 H 1.090022 0.786066 0.980179 0.105 Uiso 1 1 calc R . . . .
C1 C 0.8899(12) 0.5828(9) 0.9480(14) 0.090(5) Uani 1 1 d . . . . .
H1 H 0.839525 0.531144 0.946473 0.107 Uiso 1 1 calc R . . . .
C3 C 1.0950(13) 0.6493(15) 0.9995(14) 0.102(6) Uani 1 1 d . . . . .
H3 H 1.183298 0.643516 1.030004 0.122 Uiso 1 1 calc R . . . .
C6 C 0.8370(8) 0.6676(8) 0.9149(10) 0.053(3) Uani 1 1 d . . . . .
C26 C -0.0682(12) 0.3412(11) 0.6519(18) 0.099(6) Uani 1 1 d . . . . .
H26 H -0.147128 0.311934 0.596823 0.118 Uiso 1 1 calc R . . . .
C23 C -0.1391(10) 0.5354(8) 0.5278(12) 0.067(4) Uani 1 1 d . . . . .
H23 H -0.117482 0.572424 0.468451 0.081 Uiso 1 1 calc R . . . .
C22 C 0.7435(12) 0.5911(10) 1.1798(13) 0.093(5) Uani 1 1 d . . . . .
H22A H 0.792507 0.642745 1.169435 0.139 Uiso 1 1 calc GR . . . .
H22B H 0.799625 0.540469 1.218680 0.139 Uiso 1 1 calc GR . . . .
H22C H 0.697633 0.609927 1.229807 0.139 Uiso 1 1 calc GR . . . .
C2 C 1.0203(15) 0.5741(14) 0.9843(19) 0.132(8) Uani 1 1 d . . . . .
H2A H 1.057024 0.514967 0.998453 0.159 Uiso 1 1 calc R . . . .
C24 C -0.2806(10) 0.5116(12) 0.4634(14) 0.100(6) Uani 1 1 d . . . . .
H24A H -0.298516 0.497935 0.378791 0.151 Uiso 1 1 calc GR . . . .
H24B H -0.331280 0.563685 0.469167 0.151 Uiso 1 1 calc GR . . . .
H24C H -0.300664 0.458141 0.501909 0.151 Uiso 1 1 calc GR . . . .
C32 C 0.0817(17) 0.3315(11) 0.4195(16) 0.113(6) Uani 1 1 d . . . . .
H32A H 0.145149 0.379237 0.433819 0.169 Uiso 1 1 calc GR . . . .
H32B H 0.066386 0.302375 0.341867 0.169 Uiso 1 1 calc GR . . . .
H32C H 0.111258 0.285598 0.483307 0.169 Uiso 1 1 calc GR . . . .
C25 C -0.1074(11) 0.5934(8) 0.6343(14) 0.085(5) Uani 1 1 d . . . . .
H25A H -0.124394 0.560362 0.697327 0.128 Uiso 1 1 calc GR . . . .
H25B H -0.157736 0.649294 0.613784 0.128 Uiso 1 1 calc GR . . . .
H25C H -0.018654 0.609500 0.663075 0.128 Uiso 1 1 calc GR . . . .
C31 C -0.1475(14) 0.3050(10) 0.3608(13) 0.109(6) Uani 1 1 d . . . . .
H31A H -0.134362 0.252183 0.414245 0.163 Uiso 1 1 calc GR . . . .
H31B H -0.144758 0.285116 0.283975 0.163 Uiso 1 1 calc GR . . . .
H31C H -0.229026 0.332318 0.347142 0.163 Uiso 1 1 calc GR . . . .
C29 C -0.0445(12) 0.3759(8) 0.4186(13) 0.083(4) Uani 1 1 d . . . . .
H29 H -0.063094 0.426988 0.359144 0.099 Uiso 1 1 calc R . . . .
C27 C -0.0988(16) 0.3730(10) 0.7509(15) 0.094(5) Uani 1 1 d . . . . .
H27A H -0.024839 0.400759 0.811658 0.141 Uiso 1 1 calc GR . . . .
H27B H -0.126780 0.321411 0.786340 0.141 Uiso 1 1 calc GR . . . .
H27C H -0.165615 0.418614 0.722116 0.141 Uiso 1 1 calc GR . . . .


_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
S01 O2 1.423(8) . ?
S01 N2 1.595(8) . ?
S01 O1 1.444(9) . ?
S01 C33 1.815(13) . ?
Si1 N3 1.771(7) . ?
Si1 C26 1.853(15) . ?
Si1 C23 1.915(12) . ?
Si1 C29 1.810(15) . ?
O6 C10 1.223(13) . ?
F3 C33 1.365(15) . ?
O5 C7 1.207(12) . ?
N3 C13 1.412(12) . ?
N3 C18 1.410(12) . ?
F2 C33 1.308(17) . ?
O4 C21 1.286(12) . ?
O4 C22 1.444(14) . ?
N2 C20 1.470(12) . ?
N1 C7 1.421(13) . ?
N1 C10 1.377(14) . ?
N1 C6 1.403(11) . ?
O3 C21 1.230(13) . ?
F1 C33 1.301(15) . ?
C14 C13 1.382(13) . ?
C14 C15 1.375(14) . ?
C13 C12 1.438(12) . ?
C12 C17 1.454(12) . ?
C12 C11 1.385(13) . ?
C20 C19 1.507(13) . ?
C20 C21 1.519(14) . ?
C17 C19 1.500(12) . ?
C17 C18 1.363(12) . ?
C8 C7 1.513(13) . ?
C8 C9 1.326(14) . ?
C8 C11 1.472(13) . ?
C15 C16 1.424(15) . ?
C9 C10 1.506(14) . ?
C11 C16 1.378(15) . ?
C28 C26 1.499(19) . ?
C5 C4 1.386(17) . ?
C5 C6 1.363(16) . ?
C4 C3 1.37(2) . ?
C1 C6 1.374(17) . ?
C1 C2 1.41(2) . ?
C3 C2 1.37(2) . ?
C26 C27 1.44(2) . ?
C23 C24 1.564(16) . ?
C23 C25 1.464(19) . ?
C32 C29 1.59(2) . ?
C31 C29 1.535(17) . ?

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
O2 S01 N2 110.2(5) . . ?
O2 S01 O1 122.6(5) . . ?
O2 S01 C33 105.3(7) . . ?
N2 S01 C33 104.7(5) . . ?
O1 S01 N2 109.0(5) . . ?
O1 S01 C33 103.3(6) . . ?
N3 Si1 C26 109.0(5) . . ?
N3 Si1 C23 103.8(5) . . ?
N3 Si1 C29 109.9(5) . . ?
C26 Si1 C23 114.7(7) . . ?
C29 Si1 C26 108.1(8) . . ?
C29 Si1 C23 111.2(6) . . ?
C13 N3 Si1 127.9(6) . . ?
C18 N3 Si1 125.9(6) . . ?
C18 N3 C13 105.4(7) . . ?
C21 O4 C22 117.7(9) . . ?
C20 N2 S01 122.1(7) . . ?
C10 N1 C7 108.4(8) . . ?
C10 N1 C6 124.8(9) . . ?
C6 N1 C7 126.5(9) . . ?
C15 C14 C13 117.5(9) . . ?
N3 C13 C12 109.6(7) . . ?
C14 C13 N3 128.7(8) . . ?
C14 C13 C12 121.7(9) . . ?
C13 C12 C17 105.6(7) . . ?
C11 C12 C13 119.6(9) . . ?
C11 C12 C17 134.7(8) . . ?
N2 C20 C19 111.0(7) . . ?
N2 C20 C21 110.9(8) . . ?
C19 C20 C21 109.4(9) . . ?
C12 C17 C19 129.0(8) . . ?
C18 C17 C12 107.1(8) . . ?
C18 C17 C19 123.8(8) . . ?
C17 C19 C20 112.3(8) . . ?
C17 C18 N3 112.3(8) . . ?
C9 C8 C7 108.3(8) . . ?
C9 C8 C11 130.3(9) . . ?
C11 C8 C7 121.4(9) . . ?
C14 C15 C16 121.4(10) . . ?
O5 C7 N1 125.7(9) . . ?
O5 C7 C8 127.6(9) . . ?
N1 C7 C8 106.7(9) . . ?
C8 C9 C10 108.1(9) . . ?
O4 C21 C20 111.3(9) . . ?
O3 C21 O4 124.8(10) . . ?
O3 C21 C20 123.7(10) . . ?
O6 C10 N1 125.0(9) . . ?
O6 C10 C9 126.6(10) . . ?
N1 C10 C9 108.4(10) . . ?
C12 C11 C8 123.2(9) . . ?
C16 C11 C12 118.7(9) . . ?
C16 C11 C8 118.2(9) . . ?
C11 C16 C15 120.8(10) . . ?
F3 C33 S01 109.5(9) . . ?
F2 C33 S01 111.5(10) . . ?
F2 C33 F3 107.8(11) . . ?
F1 C33 S01 110.3(10) . . ?
F1 C33 F3 108.1(12) . . ?
F1 C33 F2 109.5(13) . . ?
C6 C5 C4 120.1(14) . . ?
C3 C4 C5 121.2(14) . . ?
C6 C1 C2 118.6(15) . . ?
C4 C3 C2 118.4(13) . . ?
C5 C6 N1 119.6(10) . . ?
C5 C6 C1 120.2(10) . . ?
C1 C6 N1 120.1(10) . . ?
C28 C26 Si1 117.1(11) . . ?
C27 C26 Si1 117.0(12) . . ?
C27 C26 C28 109.2(14) . . ?
C24 C23 Si1 112.3(10) . . ?
C25 C23 Si1 112.0(8) . . ?
C25 C23 C24 115.8(12) . . ?
C3 C2 C1 121.1(16) . . ?
C32 C29 Si1 115.6(9) . . ?
C31 C29 Si1 118.6(13) . . ?
C31 C29 C32 106.2(12) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.900
-1 0 1 2.083
0 0 1 1.827
-2 0 2 4.169
-3 0 3 6.260
-4 0 4 8.360

_platon_squeeze_details          
;
TITL mo_22020750_0m_a.res in P2(1)
CELL   11.5652   14.6334   12.0301     90.00    112.08     90.00
SPGR P21
# Solvent Accessible Volume =       343
# Electrons Found in S.A.V. =        98
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.358 0.334 0.359 !       7.49 eA-3
C102 0.579 0.848 0.632 !       5.84 eA-3
C103 0.718 0.989 0.785 !       5.55 eA-3
C104 0.388 0.512 0.251 !       4.57 eA-3
C105 0.410 0.439 0.347 !       3.29 eA-3
Q106 0.427 0.350 0.449 !       1.36 eA-3
Q107 0.687 1.000 0.685 !       1.25 eA-3
C108 0.357 0.389 0.283 !       1.24 eA-3
Q109 0.641 0.768 0.689 !       1.18 eA-3
Q110 0.657 0.683 0.637 !       1.18 eA-3
Q111 0.084 0.449 0.140 !       1.17 eA-3
C112 0.334 0.231 0.412 !       1.13 eA-3
Q113 0.676 0.063 0.715 !       1.11 eA-3
Q114 0.635 0.893 0.552 !       1.10 eA-3
Q115 0.340 0.406 0.195 !       1.09 eA-3
Q116 0.506 0.951 0.622 !       1.09 eA-3
Q117 0.309 0.301 0.231 !       1.04 eA-3
Q118 0.374 0.367 0.200 !       1.03 eA-3
Q119 0.709 0.847 0.796 !       1.03 eA-3
Q120 0.596 0.796 0.700 !       1.00 eA-3
C121 0.495 0.409 0.438 !       0.99 eA-3
Q122 0.979 0.422 0.100 !       0.99 eA-3
C123 0.688 0.937 0.864 !       0.96 eA-3
Q124 0.502 0.089 0.732 !       0.96 eA-3
Q125 0.815 1.000 0.692 !       0.95 eA-3
Q126 0.654 0.108 0.732 !       0.94 eA-3
Q127 0.592 0.899 0.852 !       0.94 eA-3
Q128 0.922 1.002 0.691 !       0.92 eA-3
Q129 0.377 0.111 0.507 !       0.91 eA-3
C130 0.467 0.488 0.470 !       0.91 eA-3
Q131 1.000 0.872 0.834 !       0.90 eA-3
C132 0.219 0.422 0.135 !       0.89 eA-3
Q133 0.263 0.393 0.457 !       0.89 eA-3
Q134 0.515 0.585 0.193 !       0.88 eA-3
Q135 0.489 0.981 0.741 !       0.87 eA-3
Q136 0.120 0.379 0.128 !       0.87 eA-3
Q137 0.339 0.830 0.571 !       0.86 eA-3
Q138 0.278 0.494 0.399 !       0.85 eA-3
Q139 0.802 0.785 0.682 !       0.85 eA-3
Q140 0.936 0.347 0.638 !       0.84 eA-3
Q141 0.782 0.347 0.653 !       0.81 eA-3
Q142 0.158 0.454 0.160 !       0.80 eA-3
Q143 0.229 0.332 0.332 !       0.77 eA-3
Q144 0.233 0.540 0.319 !       0.76 eA-3
Q145 0.762 0.771 0.614 !       0.76 eA-3
Q146 0.858 0.857 0.581 !       0.74 eA-3
C147 0.313 0.439 0.311 !       0.74 eA-3
Q148 0.027 0.486 0.087 !       0.74 eA-3
Q149 0.297 0.532 0.084 !       0.73 eA-3
Q150 0.550 0.031 0.467 !       0.73 eA-3
C151 0.971 0.954 0.788 !       0.72 eA-3
Q152 0.732 0.734 0.691 !       0.70 eA-3
Q153 0.626 0.648 0.578 !       0.70 eA-3
Q154 0.691 0.834 0.562 !       0.69 eA-3
Q155 0.576 0.952 0.500 !       0.69 eA-3
Q156 0.754 0.799 0.749 !       0.69 eA-3
Q157 0.137 0.391 0.042 !       0.69 eA-3
Q158 0.768 1.000 0.939 !       0.69 eA-3
Q159 0.472 0.230 0.470 !       0.68 eA-3
Q160 0.472 0.900 0.735 !       0.67 eA-3
Q161 0.464 0.035 0.488 !       0.67 eA-3
Q162 0.093 0.938 0.755 !       0.66 eA-3
Q163 0.957 0.517 0.283 !       0.66 eA-3
Q164 0.486 0.425 0.206 !       0.66 eA-3
Q165 0.998 0.072 0.751 !       0.66 eA-3
Q166 0.143 0.567 0.226 !       0.65 eA-3
Q167 0.494 0.274 0.420 !       0.65 eA-3
Q168 0.158 0.822 0.888 !       0.64 eA-3
Q169 0.682 0.798 0.547 !       0.64 eA-3
Q170 0.504 0.016 0.830 !       0.64 eA-3
Q171 0.375 0.485 0.469 !       0.63 eA-3
Q172 0.796 0.856 0.801 !       0.63 eA-3
Q173 0.014 0.354 0.099 !       0.62 eA-3
Q174 0.814 0.889 0.690 !       0.62 eA-3
Q175 0.281 0.352 0.133 !       0.61 eA-3
Q176 0.501 0.606 0.440 !       0.61 eA-3
Q177 0.063 0.039 0.808 !       0.60 eA-3
Q178 0.432 0.214 0.358 !       0.60 eA-3
Q179 0.923 0.314 0.163 !       0.60 eA-3
Q180 0.174 0.838 0.811 !       0.60 eA-3
Q181 0.814 0.401-0.004 !       0.59 eA-3
Q182 0.372 0.282 0.543 !       0.58 eA-3
Q183 0.424 0.625 0.342 !       0.58 eA-3
Q184 0.740 0.098 0.813 !       0.57 eA-3
Q185 0.439 0.533 0.437 !       0.57 eA-3
Q186 0.110 0.355 0.263 !       0.56 eA-3
Q187 0.343 0.877 0.582 !       0.56 eA-3
Q188 0.098 0.263 0.736 !       0.56 eA-3
Q189 0.344 0.546 0.374 !       0.55 eA-3
Q190 0.358 0.415 0.057 !       0.55 eA-3
Q191 0.672 0.570 0.468 !       0.54 eA-3
C192 0.090 0.947 0.855 !       0.53 eA-3
Q193 0.605 0.065 0.080 !       0.53 eA-3
Q194 0.203 0.611 0.047 !       0.53 eA-3
Q195 0.344 0.627 0.344 !       0.53 eA-3
Q196 0.033 0.930 0.773 !       0.52 eA-3
Q197 0.596 0.560 0.445 !       0.52 eA-3
Q198 0.772 0.245 0.972 !       0.51 eA-3
Q199 0.846 0.816 0.644 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.283 0.426 0.280 172 49 ' '
2 -0.283 -0.074 0.720 171 49 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
