# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_4-1
_database_code_depnum_ccdc_archive 'CCDC 1935510'
loop_
_audit_author_name
_audit_author_address
'Arto Valkonen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H18 N2 O6 Si'
_chemical_formula_sum            'C19 H18 N2 O6 Si'
_chemical_formula_weight         398.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.8289(2)
_cell_length_b                   10.4035(2)
_cell_length_c                   17.1866(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.190(2)
_cell_angle_gamma                90
_cell_volume                     1885.14(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10785
_cell_measurement_theta_min      5.2560
_cell_measurement_theta_max      73.1280

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.456
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            15023
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         5.287
_diffrn_reflns_theta_max         73.437
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3720
_reflns_number_gt                3668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXL-2018/1
_computing_publication_material  SHELXL-2018/1
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+0.6489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1765 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3720
_refine_ls_number_parameters     253
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.46570(6) 0.96508(5) 0.60896(4) 0.03181(16) Uani 1 1 d . . . . .
O1 O 0.54034(17) 0.70373(16) 0.46716(10) 0.0335(4) Uani 1 1 d . . . . .
O2 O 0.54512(18) 0.80695(16) 0.35279(10) 0.0367(4) Uani 1 1 d . . . . .
O3 O 0.4565(4) 0.5488(2) 0.10697(14) 0.0704(8) Uani 1 1 d . . . . .
O4 O 0.3226(3) 0.3929(2) 0.09725(13) 0.0714(8) Uani 1 1 d . . . . .
O5 O 0.29749(19) 0.17589(17) 0.34148(11) 0.0418(4) Uani 1 1 d . . . . .
O6 O 0.35258(19) 0.27532(18) 0.45453(11) 0.0404(4) Uani 1 1 d . . . . .
N1 N 0.3924(3) 0.4736(2) 0.13532(13) 0.0499(7) Uani 1 1 d . . . . .
N2 N 0.33949(19) 0.26956(19) 0.38214(12) 0.0315(4) Uani 1 1 d . . . . .
C2 C 0.5863(2) 0.8405(2) 0.65521(13) 0.0289(4) Uani 1 1 d . . . . .
C3 C 0.6303(2) 0.7825(2) 0.59779(14) 0.0299(5) Uani 1 1 d . . . . .
H3 H 0.691929 0.716145 0.610739 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5813(2) 0.8233(2) 0.51222(13) 0.0291(5) Uani 1 1 d . . . . .
H4 H 0.650926 0.864844 0.491745 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4706(2) 0.9164(2) 0.50516(14) 0.0338(5) Uani 1 1 d . . . . .
H5A H 0.390141 0.874064 0.478571 0.041 Uiso 1 1 calc R U . . .
H5B H 0.483201 0.992574 0.473353 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6240(2) 0.8074(2) 0.74110(14) 0.0296(5) Uani 1 1 d . . . . .
C7 C 0.6063(2) 0.8951(2) 0.79871(15) 0.0338(5) Uani 1 1 d . . . . .
H7 H 0.572874 0.977807 0.782634 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6368(2) 0.8635(3) 0.87942(15) 0.0370(5) Uani 1 1 d . . . . .
H8 H 0.626380 0.925469 0.918028 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6822(3) 0.7427(3) 0.90369(15) 0.0375(5) Uani 1 1 d . . . . .
H9 H 0.700021 0.720070 0.958685 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7017(2) 0.6541(2) 0.84707(15) 0.0356(5) Uani 1 1 d . . . . .
H10 H 0.734777 0.571412 0.863532 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6733(2) 0.6861(2) 0.76703(14) 0.0325(5) Uani 1 1 d . . . . .
H11 H 0.687253 0.624954 0.728886 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5213(2) 0.7133(2) 0.38796(14) 0.0302(5) Uani 1 1 d . . . . .
C13 C 0.4668(2) 0.5927(2) 0.34608(14) 0.0298(5) Uani 1 1 d . . . . .
C14 C 0.4276(2) 0.4886(2) 0.38598(13) 0.0286(4) Uani 1 1 d . . . . .
H14 H 0.435374 0.490653 0.442148 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3771(2) 0.3823(2) 0.34119(13) 0.0283(4) Uani 1 1 d . . . . .
C16 C 0.3614(2) 0.3753(2) 0.25915(14) 0.0315(5) Uani 1 1 d . . . . .
H16 H 0.324435 0.302180 0.229662 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4021(3) 0.4797(2) 0.22228(14) 0.0362(5) Uani 1 1 d . . . . .
C18 C 0.4547(3) 0.5876(2) 0.26379(14) 0.0361(5) Uani 1 1 d . . . . .
H18 H 0.482327 0.657486 0.236465 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3076(3) 0.9360(3) 0.63102(19) 0.0529(8) Uani 1 1 d . . . . .
H19A H 0.281547 0.847053 0.617532 0.079 Uiso 1 1 calc R U . . .
H19B H 0.312620 0.950957 0.687963 0.079 Uiso 1 1 calc R U . . .
H19C H 0.245244 0.994830 0.599176 0.079 Uiso 1 1 calc R U . . .
C20 C 0.5191(4) 1.1334(3) 0.6337(2) 0.0711(12) Uani 1 1 d . . . . .
H20A H 0.602395 1.146343 0.621640 0.107 Uiso 1 1 calc R U . . .
H20B H 0.457817 1.193156 0.601906 0.107 Uiso 1 1 calc R U . . .
H20C H 0.525192 1.149282 0.690692 0.107 Uiso 1 1 calc R U . . .


_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
Si1 C19 1.861(3) . ?
Si1 C20 1.863(3) . ?
Si1 C5 1.867(2) . ?
Si1 C2 1.882(2) . ?
O1 C12 1.333(3) . ?
O1 C4 1.479(3) . ?
O2 C12 1.205(3) . ?
O3 N1 1.219(4) . ?
O4 N1 1.216(3) . ?
O5 N2 1.225(3) . ?
O6 N2 1.221(3) . ?
N1 C17 1.476(3) . ?
N2 C15 1.472(3) . ?
C2 C3 1.335(3) . ?
C2 C6 1.480(3) . ?
C3 C4 1.506(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.524(3) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.391(3) . ?
C6 C11 1.403(3) . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.499(3) . ?
C13 C18 1.391(3) . ?
C13 C14 1.399(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C19 Si1 C20 110.98(19) . . ?
C19 Si1 C5 112.25(14) . . ?
C20 Si1 C5 113.49(16) . . ?
C19 Si1 C2 112.59(12) . . ?
C20 Si1 C2 113.68(14) . . ?
C5 Si1 C2 92.77(10) . . ?
C12 O1 C4 115.45(17) . . ?
O4 N1 O3 124.7(2) . . ?
O4 N1 C17 117.8(2) . . ?
O3 N1 C17 117.5(2) . . ?
O6 N2 O5 124.2(2) . . ?
O6 N2 C15 117.87(19) . . ?
O5 N2 C15 117.93(19) . . ?
C3 C2 C6 124.6(2) . . ?
C3 C2 Si1 109.27(17) . . ?
C6 C2 Si1 126.06(17) . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
O1 C4 C3 105.73(17) . . ?
O1 C4 C5 110.86(19) . . ?
C3 C4 C5 110.64(18) . . ?
O1 C4 H4 109.9 . . ?
C3 C4 H4 109.8 . . ?
C5 C4 H4 109.8 . . ?
C4 C5 Si1 106.84(15) . . ?
C4 C5 H5A 110.4 . . ?
Si1 C5 H5A 110.4 . . ?
C4 C5 H5B 110.4 . . ?
Si1 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C7 C6 C11 117.9(2) . . ?
C7 C6 C2 120.4(2) . . ?
C11 C6 C2 121.7(2) . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
O2 C12 O1 124.9(2) . . ?
O2 C12 C13 122.8(2) . . ?
O1 C12 C13 112.31(19) . . ?
C18 C13 C14 120.0(2) . . ?
C18 C13 C12 117.1(2) . . ?
C14 C13 C12 122.9(2) . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C16 C15 C14 123.3(2) . . ?
C16 C15 N2 117.5(2) . . ?
C14 C15 N2 119.15(19) . . ?
C17 C16 C15 116.7(2) . . ?
C17 C16 H16 121.7 . . ?
C15 C16 H16 121.7 . . ?
C16 C17 C18 122.7(2) . . ?
C16 C17 N1 118.3(2) . . ?
C18 C17 N1 118.9(2) . . ?
C17 C18 C13 119.2(2) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C19 Si1 C2 C3 121.2(2) . . . . ?
C20 Si1 C2 C3 -111.5(2) . . . . ?
C5 Si1 C2 C3 5.67(19) . . . . ?
C19 Si1 C2 C6 -56.7(2) . . . . ?
C20 Si1 C2 C6 70.6(3) . . . . ?
C5 Si1 C2 C6 -172.2(2) . . . . ?
C6 C2 C3 C4 178.4(2) . . . . ?
Si1 C2 C3 C4 0.4(3) . . . . ?
C12 O1 C4 C3 -165.0(2) . . . . ?
C12 O1 C4 C5 75.1(2) . . . . ?
C2 C3 C4 O1 -128.3(2) . . . . ?
C2 C3 C4 C5 -8.2(3) . . . . ?
O1 C4 C5 Si1 128.36(16) . . . . ?
C3 C4 C5 Si1 11.4(2) . . . . ?
C19 Si1 C5 C4 -125.51(18) . . . . ?
C20 Si1 C5 C4 107.6(2) . . . . ?
C2 Si1 C5 C4 -9.70(18) . . . . ?
C3 C2 C6 C7 159.8(2) . . . . ?
Si1 C2 C6 C7 -22.6(3) . . . . ?
C3 C2 C6 C11 -23.0(4) . . . . ?
Si1 C2 C6 C11 154.61(19) . . . . ?
C11 C6 C7 C8 0.2(4) . . . . ?
C2 C6 C7 C8 177.5(2) . . . . ?
C6 C7 C8 C9 -1.8(4) . . . . ?
C7 C8 C9 C10 2.4(4) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C9 C10 C11 C6 -0.2(4) . . . . ?
C7 C6 C11 C10 0.8(4) . . . . ?
C2 C6 C11 C10 -176.5(2) . . . . ?
C4 O1 C12 O2 6.5(4) . . . . ?
C4 O1 C12 C13 -173.87(18) . . . . ?
O2 C12 C13 C18 5.8(4) . . . . ?
O1 C12 C13 C18 -173.9(2) . . . . ?
O2 C12 C13 C14 -173.6(2) . . . . ?
O1 C12 C13 C14 6.8(3) . . . . ?
C18 C13 C14 C15 -0.1(3) . . . . ?
C12 C13 C14 C15 179.2(2) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C13 C14 C15 N2 177.8(2) . . . . ?
O6 N2 C15 C16 -179.7(2) . . . . ?
O5 N2 C15 C16 0.6(3) . . . . ?
O6 N2 C15 C14 1.2(3) . . . . ?
O5 N2 C15 C14 -178.6(2) . . . . ?
C14 C15 C16 C17 1.7(4) . . . . ?
N2 C15 C16 C17 -177.4(2) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C15 C16 C17 N1 177.3(2) . . . . ?
O4 N1 C17 C16 17.4(4) . . . . ?
O3 N1 C17 C16 -161.5(3) . . . . ?
O4 N1 C17 C18 -164.5(3) . . . . ?
O3 N1 C17 C18 16.6(4) . . . . ?
C16 C17 C18 C13 -0.5(4) . . . . ?
N1 C17 C18 C13 -178.5(2) . . . . ?
C14 C13 C18 C17 0.9(4) . . . . ?
C12 C13 C18 C17 -178.4(2) . . . . ?

_refine_diff_density_max         0.165
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.032



####################################################################### 
# 
# 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_8a1
_database_code_depnum_ccdc_archive 'CCDC 1935511'
loop_
_audit_author_name
_audit_author_address
'Arto Valkonen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2019-06-20 deposited with the CCDC.	2019-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H22 N2 O6 Si'
_chemical_formula_sum            'C25 H22 N2 O6 Si'
_chemical_formula_weight         474.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   5.98640(10)
_cell_length_b                   18.2027(4)
_cell_length_c                   21.5323(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2346.35(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7124
_cell_measurement_theta_min      3.1270
_cell_measurement_theta_max      73.0940

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.262
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using spherical
harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            16171
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.179
_diffrn_reflns_theta_max         73.640
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4669
_reflns_number_gt                4348
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXL-2018/3
_computing_publication_material  SHELXL-2018/3
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+0.1022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.32(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4669
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.44700(11) 0.56492(3) 0.78399(3) 0.02346(15) Uani 1 1 d . . . . .
O1 O 0.5335(3) 0.72964(9) 0.68174(7) 0.0246(3) Uani 1 1 d . . . . .
O2 O 0.7925(3) 0.71626(11) 0.60691(9) 0.0356(4) Uani 1 1 d . . . . .
O3 O 0.7455(4) 0.87258(13) 0.42585(10) 0.0468(5) Uani 1 1 d . . . . .
O4 O 0.4575(4) 0.94193(11) 0.40958(9) 0.0443(5) Uani 1 1 d . . . . .
O5 O -0.1211(4) 0.95589(11) 0.56430(10) 0.0420(5) Uani 1 1 d . . . . .
O6 O -0.1037(3) 0.88632(12) 0.64596(9) 0.0378(5) Uani 1 1 d . . . . .
N1 N 0.5630(5) 0.89693(12) 0.43996(10) 0.0342(5) Uani 1 1 d . . . . .
N2 N -0.0315(4) 0.90824(12) 0.59628(10) 0.0307(5) Uani 1 1 d . . . . .
C2 C 0.5598(4) 0.64612(13) 0.82767(11) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.6299(4) 0.69765(13) 0.78740(11) 0.0246(5) Uani 1 1 d . . . . .
C4 C 0.6540(4) 0.67496(13) 0.71998(11) 0.0255(5) Uani 1 1 d . . . . .
H4 H 0.815858 0.675892 0.708529 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5612(5) 0.59806(14) 0.70744(11) 0.0313(5) Uani 1 1 d . . . . .
H5A H 0.680900 0.564939 0.692509 0.038 Uiso 1 1 calc R U . . .
H5B H 0.441571 0.599986 0.675748 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5704(4) 0.65102(13) 0.89647(11) 0.0258(5) Uani 1 1 d . . . . .
C7 C 0.4018(5) 0.62034(16) 0.93287(12) 0.0339(6) Uani 1 1 d . . . . .
H7 H 0.274728 0.599364 0.913281 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4164(6) 0.61990(19) 0.99720(13) 0.0424(7) Uani 1 1 d . . . . .
H8 H 0.298313 0.599771 1.021257 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6023(6) 0.64869(17) 1.02623(12) 0.0401(7) Uani 1 1 d . . . . .
H9 H 0.613421 0.647907 1.070239 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7721(5) 0.67864(17) 0.99097(13) 0.0379(6) Uani 1 1 d . . . . .
H10 H 0.900096 0.698522 1.010909 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7574(5) 0.67996(15) 0.92669(12) 0.0319(6) Uani 1 1 d . . . . .
H11 H 0.875511 0.700708 0.903001 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6917(5) 0.77450(14) 0.80346(11) 0.0286(5) Uani 1 1 d . . . . .
C13 C 0.5434(5) 0.81701(14) 0.83797(12) 0.0341(5) Uani 1 1 d . . . . .
H13 H 0.406241 0.796050 0.851345 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5916(6) 0.88912(16) 0.85318(13) 0.0435(8) Uani 1 1 d . . . . .
H14 H 0.486969 0.917590 0.876006 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7928(7) 0.91955(16) 0.83500(14) 0.0474(8) Uani 1 1 d . . . . .
H15 H 0.827819 0.968777 0.845973 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9429(7) 0.87849(18) 0.80092(14) 0.0478(8) Uani 1 1 d . . . . .
H16 H 1.080939 0.899568 0.788450 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8924(5) 0.80581(17) 0.78463(13) 0.0381(6) Uani 1 1 d . . . . .
H17 H 0.995368 0.777935 0.760709 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6217(4) 0.74223(13) 0.62607(11) 0.0241(5) Uani 1 1 d . . . . .
C19 C 0.4853(4) 0.79548(13) 0.58870(10) 0.0240(5) Uani 1 1 d . . . . .
C20 C 0.5752(4) 0.81838(13) 0.53226(11) 0.0256(5) Uani 1 1 d . . . . .
H20 H 0.711505 0.798264 0.517384 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4623(5) 0.87078(13) 0.49848(11) 0.0273(5) Uani 1 1 d . . . . .
C22 C 0.2623(5) 0.90073(14) 0.51730(12) 0.0277(5) Uani 1 1 d . . . . .
H22 H 0.186865 0.936830 0.493305 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1773(4) 0.87548(13) 0.57288(11) 0.0253(5) Uani 1 1 d . . . . .
C24 C 0.2836(4) 0.82360(13) 0.60922(11) 0.0236(5) Uani 1 1 d . . . . .
H24 H 0.219866 0.807642 0.647305 0.028 Uiso 1 1 calc R U . . .
C25 C 0.5602(5) 0.47525(14) 0.81062(12) 0.0286(5) Uani 1 1 d . . . . .
H25A H 0.723782 0.476542 0.809156 0.043 Uiso 1 1 calc R U . . .
H25B H 0.511234 0.465871 0.853321 0.043 Uiso 1 1 calc R U . . .
H25C H 0.505322 0.436026 0.783431 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1344(4) 0.56493(16) 0.78604(14) 0.0361(6) Uani 1 1 d . . . . .
H26A H 0.078651 0.612676 0.771830 0.054 Uiso 1 1 calc R U . . .
H26B H 0.077527 0.526136 0.758729 0.054 Uiso 1 1 calc R U . . .
H26C H 0.083439 0.555981 0.828619 0.054 Uiso 1 1 calc R U . . .


_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
Si1 C25 1.858(3) . ?
Si1 C26 1.872(3) . ?
Si1 C2 1.877(2) . ?
Si1 C5 1.884(3) . ?
O1 C18 1.330(3) . ?
O1 C4 1.479(3) . ?
O2 C18 1.200(3) . ?
O3 N1 1.217(4) . ?
O4 N1 1.224(3) . ?
O5 N2 1.231(3) . ?
O6 N2 1.221(3) . ?
N1 C21 1.476(3) . ?
N2 C23 1.474(3) . ?
C2 C3 1.344(3) . ?
C2 C6 1.486(3) . ?
C3 C12 1.488(3) . ?
C3 C4 1.516(3) . ?
C4 C5 1.530(4) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.395(4) . ?
C6 C11 1.398(4) . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.390(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.501(3) . ?
C19 C24 1.384(3) . ?
C19 C20 1.393(3) . ?
C20 C21 1.377(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(4) . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C25 Si1 C26 110.94(14) . . ?
C25 Si1 C2 113.95(11) . . ?
C26 Si1 C2 110.34(12) . . ?
C25 Si1 C5 114.77(12) . . ?
C26 Si1 C5 112.55(14) . . ?
C2 Si1 C5 93.19(11) . . ?
C18 O1 C4 115.11(19) . . ?
O3 N1 O4 125.0(2) . . ?
O3 N1 C21 117.5(2) . . ?
O4 N1 C21 117.5(3) . . ?
O6 N2 O5 124.5(2) . . ?
O6 N2 C23 117.9(2) . . ?
O5 N2 C23 117.6(2) . . ?
C3 C2 C6 126.0(2) . . ?
C3 C2 Si1 109.78(18) . . ?
C6 C2 Si1 124.21(18) . . ?
C2 C3 C12 125.7(2) . . ?
C2 C3 C4 117.2(2) . . ?
C12 C3 C4 117.1(2) . . ?
O1 C4 C3 107.65(19) . . ?
O1 C4 C5 109.9(2) . . ?
C3 C4 C5 112.6(2) . . ?
O1 C4 H4 108.9 . . ?
C3 C4 H4 108.9 . . ?
C5 C4 H4 108.9 . . ?
C4 C5 Si1 105.69(16) . . ?
C4 C5 H5A 110.6 . . ?
Si1 C5 H5A 110.6 . . ?
C4 C5 H5B 110.6 . . ?
Si1 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
C7 C6 C11 118.0(2) . . ?
C7 C6 C2 120.3(2) . . ?
C11 C6 C2 121.4(2) . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
C17 C12 C13 118.6(3) . . ?
C17 C12 C3 122.2(3) . . ?
C13 C12 C3 119.2(2) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.0(3) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O2 C18 O1 125.5(2) . . ?
O2 C18 C19 122.2(2) . . ?
O1 C18 C19 112.3(2) . . ?
C24 C19 C20 120.3(2) . . ?
C24 C19 C18 122.8(2) . . ?
C20 C19 C18 116.8(2) . . ?
C21 C20 C19 118.6(2) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C20 123.1(2) . . ?
C22 C21 N1 118.6(2) . . ?
C20 C21 N1 118.3(3) . . ?
C21 C22 C23 116.4(2) . . ?
C21 C22 H22 121.8 . . ?
C23 C22 H22 121.8 . . ?
C22 C23 C24 123.3(2) . . ?
C22 C23 N2 118.3(2) . . ?
C24 C23 N2 118.3(2) . . ?
C23 C24 C19 118.3(2) . . ?
C23 C24 H24 120.9 . . ?
C19 C24 H24 120.9 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C25 Si1 C2 C3 130.69(19) . . . . ?
C26 Si1 C2 C3 -103.7(2) . . . . ?
C5 Si1 C2 C3 11.7(2) . . . . ?
C25 Si1 C2 C6 -48.7(2) . . . . ?
C26 Si1 C2 C6 76.9(2) . . . . ?
C5 Si1 C2 C6 -167.6(2) . . . . ?
C6 C2 C3 C12 -12.2(4) . . . . ?
Si1 C2 C3 C12 168.5(2) . . . . ?
C6 C2 C3 C4 166.1(2) . . . . ?
Si1 C2 C3 C4 -13.3(3) . . . . ?
C18 O1 C4 C3 147.2(2) . . . . ?
C18 O1 C4 C5 -89.9(2) . . . . ?
C2 C3 C4 O1 129.4(2) . . . . ?
C12 C3 C4 O1 -52.2(3) . . . . ?
C2 C3 C4 C5 8.1(3) . . . . ?
C12 C3 C4 C5 -173.5(2) . . . . ?
O1 C4 C5 Si1 -118.61(18) . . . . ?
C3 C4 C5 Si1 1.4(3) . . . . ?
C25 Si1 C5 C4 -125.18(18) . . . . ?
C26 Si1 C5 C4 106.7(2) . . . . ?
C2 Si1 C5 C4 -6.9(2) . . . . ?
C3 C2 C6 C7 144.8(3) . . . . ?
Si1 C2 C6 C7 -35.9(3) . . . . ?
C3 C2 C6 C11 -41.3(4) . . . . ?
Si1 C2 C6 C11 138.0(2) . . . . ?
C11 C6 C7 C8 1.4(4) . . . . ?
C2 C6 C7 C8 175.5(3) . . . . ?
C6 C7 C8 C9 -1.5(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C6 0.0(5) . . . . ?
C7 C6 C11 C10 -0.7(4) . . . . ?
C2 C6 C11 C10 -174.7(3) . . . . ?
C2 C3 C12 C17 129.0(3) . . . . ?
C4 C3 C12 C17 -49.2(3) . . . . ?
C2 C3 C12 C13 -51.6(4) . . . . ?
C4 C3 C12 C13 130.1(2) . . . . ?
C17 C12 C13 C14 0.5(4) . . . . ?
C3 C12 C13 C14 -178.9(2) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C13 C12 C17 C16 0.6(4) . . . . ?
C3 C12 C17 C16 180.0(2) . . . . ?
C15 C16 C17 C12 -0.8(4) . . . . ?
C4 O1 C18 O2 -4.2(4) . . . . ?
C4 O1 C18 C19 177.30(19) . . . . ?
O2 C18 C19 C24 177.4(2) . . . . ?
O1 C18 C19 C24 -4.1(3) . . . . ?
O2 C18 C19 C20 -5.1(4) . . . . ?
O1 C18 C19 C20 173.5(2) . . . . ?
C24 C19 C20 C21 1.8(4) . . . . ?
C18 C19 C20 C21 -175.9(2) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C19 C20 C21 N1 177.6(2) . . . . ?
O3 N1 C21 C22 176.2(2) . . . . ?
O4 N1 C21 C22 -3.2(4) . . . . ?
O3 N1 C21 C20 -2.7(4) . . . . ?
O4 N1 C21 C20 177.9(2) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
N1 C21 C22 C23 -178.8(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C21 C22 C23 N2 177.4(2) . . . . ?
O6 N2 C23 C22 -178.9(2) . . . . ?
O5 N2 C23 C22 1.1(3) . . . . ?
O6 N2 C23 C24 -2.0(3) . . . . ?
O5 N2 C23 C24 178.0(2) . . . . ?
C22 C23 C24 C19 -0.1(4) . . . . ?
N2 C23 C24 C19 -176.9(2) . . . . ?
C20 C19 C24 C23 -1.1(3) . . . . ?
C18 C19 C24 C23 176.4(2) . . . . ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.042



# start Validation Reply Form
_vrf_PLAT430_8a1                 
;
PROBLEM: Short Inter D...A Contact  O2       ..N1               2.81 Ang.  
RESPONSE: The structure shows pi-pi -type interaction between carbonyl and
nitro group.
;
# end Validation Reply Form
