# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_3e
_database_code_depnum_ccdc_archive 'CCDC 1984645'
loop_
_audit_author_name
_audit_author_address
'subash Chandra Sahoo'
;Panjab university Chandigarh, Chandigarh
India
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_audit_creation_date             2020-02-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H39 N6 O5 Si'
_chemical_formula_sum            'C34 H39 N6 O5 Si'
_chemical_compound_source        synthesized
_chemical_formula_weight         639.80
_chemical_melting_point          ?
_exptl_crystal_description       neddle
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         'C H N O Si'
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'
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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3291(12)
_cell_length_b                   12.5871(5)
_cell_length_c                   18.0230(13)
_cell_angle_alpha                90
_cell_angle_beta                 118.622(9)
_cell_angle_gamma                90
_cell_volume                     3450.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3960
_cell_measurement_theta_min      3.4140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.11
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22492
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.034
_diffrn_reflns_theta_min         3.129
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  54.00   0.50   30.00    --   -9.79  66.00  24.00  168
  2  ω    -47.00  12.00   0.50   30.00    --   -9.79 107.00 108.00  118
  3  ω      5.00  54.00   0.50   30.00    --   -9.79  58.00-125.00   98
  4  ω    -51.00 -25.00   0.50   30.00    --   -9.79 125.00  30.00   52
  5  ω    -73.00 -19.00   0.50   30.00    --   -9.79 -57.00  60.00  108
  6  ω      0.00  54.00   0.50   30.00    --   -9.79  38.00 -30.00  108
  7  ω     27.00  57.00   0.50   30.00    --   10.07-125.00   0.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0069323000
_diffrn_orient_matrix_UB_12      -0.0375269000
_diffrn_orient_matrix_UB_13      -0.0255716000
_diffrn_orient_matrix_UB_21      0.0458312000
_diffrn_orient_matrix_UB_22      0.0102010000
_diffrn_orient_matrix_UB_23      0.0225458000
_diffrn_orient_matrix_UB_31      0.0050685000
_diffrn_orient_matrix_UB_32      -0.0407845000
_diffrn_orient_matrix_UB_33      0.0291538000
_diffrn_oxdiff_ac3_digest_frames 
;
014c9e79db3a92d2e83b2943bfb27b945f007122609
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01bbd483f34346722d5228ebee00434ef7bed4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3009
_reflns_number_total             6567
_reflns_odcompleteness_completeness 89.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.387
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.041
_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)+(0.1167P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C5, C6B, C6B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C5, C6A, C6A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Fixed Sof: H5A(0.5) H5B(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) H6BC(0.5) C6A(0.5)
 H6AA(0.5) H6AB(0.5) H6AC(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B), C5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C23(H23), C14(H14), C20(H20), C15(H15), C34(H34), C19(H19),
 C17(H17), C30(H30), C18(H18), C32(H32), C31(H31), C33(H33), C1(H1), C3(H3)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C),
 C6B(H6BA,H6BB,H6BC), C6A(H6AA,H6AB,H6AC)
;
_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
Si1 Si 0.97121(8) 0.81363(10) 0.52404(8) 0.1035(5) Uani 1 1 d . . . . .
O5 O 0.64558(14) 0.63031(17) 0.33608(15) 0.0792(7) Uani 1 1 d . . . . .
O4 O 0.50037(15) 0.76173(16) 0.42549(14) 0.0751(7) Uani 1 1 d . . . . .
N4 N 0.50015(17) 0.4806(2) 0.33754(16) 0.0654(7) Uani 1 1 d . . . . .
N1 N 0.67426(17) 0.9468(2) 0.39435(17) 0.0695(7) Uani 1 1 d . . . . .
N5 N 0.68634(18) 0.4738(2) 0.29670(17) 0.0758(8) Uani 1 1 d . . . . .
N6 N 0.6491(2) 0.3720(2) 0.27195(17) 0.0796(8) Uani 1 1 d . . . . .
N2 N 0.6567(2) 1.0378(2) 0.42094(19) 0.0844(9) Uani 1 1 d . . . . .
N3 N 0.6017(2) 1.0161(2) 0.44967(19) 0.0807(8) Uani 1 1 d . . . . .
C13 C 0.4445(2) 0.6953(3) 0.43650(18) 0.0625(8) Uani 1 1 d . . . . .
C22 C 0.44004(19) 0.5916(2) 0.40795(17) 0.0592(8) Uani 1 1 d . . . . .
C21 C 0.37941(19) 0.5201(2) 0.41495(18) 0.0637(8) Uani 1 1 d . . . . .
C10 C 0.6304(2) 0.8668(3) 0.4054(2) 0.0702(9) Uani 1 1 d . . . . .
H10 H 0.631279 0.795731 0.391802 0.084 Uiso 1 1 calc R . . . .
C11 C 0.5842(2) 0.9110(2) 0.4407(2) 0.0650(8) Uani 1 1 d . . . . .
C24 C 0.5689(2) 0.4624(2) 0.31902(18) 0.0656(9) Uani 1 1 d . . . . .
C23 C 0.50349(19) 0.5631(2) 0.37990(19) 0.0602(8) Uani 1 1 d . . . . .
H23 H 0.550487 0.609198 0.394174 0.072 Uiso 1 1 calc R . . . .
C14 C 0.3934(2) 0.7305(3) 0.4726(2) 0.0727(9) Uani 1 1 d . . . . .
H14 H 0.398363 0.800100 0.491791 0.087 Uiso 1 1 calc R . . . .
C16 C 0.3281(2) 0.5570(3) 0.4513(2) 0.0706(9) Uani 1 1 d . . . . .
C25 C 0.6335(2) 0.5348(3) 0.32085(19) 0.0660(9) Uani 1 1 d . . . . .
C12 C 0.5226(2) 0.8617(2) 0.4657(2) 0.0733(9) Uani 1 1 d . . . . .
H12A H 0.550348 0.853346 0.526624 0.088 Uiso 1 1 calc R . . . .
H12B H 0.470455 0.905298 0.447551 0.088 Uiso 1 1 calc R . . . .
C20 C 0.3701(2) 0.4121(3) 0.3886(2) 0.0751(9) Uani 1 1 d . . . . .
H20 H 0.402532 0.386084 0.363765 0.090 Uiso 1 1 calc R . . . .
C26 C 0.5821(2) 0.3661(2) 0.29229(19) 0.0721(9) Uani 1 1 d . . . . .
C29 C 0.7366(2) 0.5176(3) 0.2610(2) 0.0757(10) Uani 1 1 d . . . . .
C15 C 0.3366(2) 0.6626(3) 0.4794(2) 0.0764(10) Uani 1 1 d . . . . .
H15 H 0.302555 0.686321 0.503280 0.092 Uiso 1 1 calc R . . . .
C34 C 0.7982(3) 0.5948(3) 0.3057(2) 0.0880(11) Uani 1 1 d . . . . .
H34 H 0.808122 0.614925 0.359215 0.106 Uiso 1 1 calc R . . . .
C27 C 0.5368(2) 0.2647(2) 0.2876(2) 0.0901(11) Uani 1 1 d . . . . .
H27A H 0.521419 0.230343 0.234745 0.135 Uiso 1 1 calc GR . . . .
H27B H 0.484487 0.278571 0.291624 0.135 Uiso 1 1 calc GR . . . .
H27C H 0.575166 0.219386 0.333321 0.135 Uiso 1 1 calc GR . . . .
O2 O 1.0534(2) 0.8655(3) 0.6038(2) 0.1519(13) Uani 1 1 d . . . . .
C9 C 0.7272(2) 0.9457(3) 0.3522(3) 0.0895(11) Uani 1 1 d . . . . .
H9A H 0.750018 1.016642 0.354140 0.107 Uiso 1 1 calc R . . . .
H9B H 0.690064 0.927365 0.293245 0.107 Uiso 1 1 calc R . . . .
C19 C 0.3132(3) 0.3462(3) 0.3997(3) 0.0954(12) Uani 1 1 d . . . . .
H19 H 0.308245 0.275459 0.383107 0.114 Uiso 1 1 calc R . . . .
C17 C 0.2699(2) 0.4861(4) 0.4608(2) 0.0907(11) Uani 1 1 d . . . . .
H17 H 0.236104 0.510207 0.484794 0.109 Uiso 1 1 calc R . . . .
C8 C 0.8021(2) 0.8697(3) 0.3900(2) 0.0901(11) Uani 1 1 d . . . . .
H8A H 0.828327 0.864849 0.353152 0.108 Uiso 1 1 calc R . . . .
H8B H 0.779426 0.799979 0.392149 0.108 Uiso 1 1 calc R . . . .
C30 C 0.7250(3) 0.4863(4) 0.1825(3) 0.0986(12) Uani 1 1 d . . . . .
H30 H 0.684054 0.434167 0.151649 0.118 Uiso 1 1 calc R . . . .
O1 O 1.0052(2) 0.7977(3) 0.4565(2) 0.1583(14) Uani 1 1 d . . . . .
C18 C 0.2630(3) 0.3841(4) 0.4355(3) 0.1044(14) Uani 1 1 d . . . . .
H18 H 0.224286 0.338715 0.441945 0.125 Uiso 1 1 calc R . . . .
O3 O 0.9410(2) 0.7029(3) 0.5455(3) 0.1708(15) Uani 1 1 d . . . . .
C32 C 0.8347(3) 0.6111(4) 0.1944(4) 0.1116(14) Uani 1 1 d . . . . .
H32 H 0.867675 0.642539 0.172104 0.134 Uiso 1 1 calc R . . . .
C7 C 0.8723(3) 0.8983(3) 0.4767(3) 0.1007(12) Uani 1 1 d . . . . .
H7A H 0.846463 0.897620 0.514087 0.121 Uiso 1 1 calc R . . . .
H7B H 0.890686 0.970645 0.475141 0.121 Uiso 1 1 calc R . . . .
C31 C 0.7753(3) 0.5337(5) 0.1508(3) 0.1118(15) Uani 1 1 d . . . . .
H31 H 0.768250 0.512104 0.098611 0.134 Uiso 1 1 calc R . . . .
C33 C 0.8449(3) 0.6416(3) 0.2706(3) 0.1058(13) Uani 1 1 d . . . . .
H33 H 0.884489 0.695606 0.299919 0.127 Uiso 1 1 calc R . . . .
C28 C 0.7114(3) 0.2850(3) 0.2921(3) 0.1142(14) Uani 1 1 d . . . . .
H28A H 0.751116 0.300732 0.270414 0.171 Uiso 1 1 calc GR . . . .
H28B H 0.680110 0.220632 0.266778 0.171 Uiso 1 1 calc GR . . . .
H28C H 0.744131 0.276250 0.352277 0.171 Uiso 1 1 calc GR . . . .
C1 C 1.0865(4) 0.7778(7) 0.4643(5) 0.185(3) Uani 1 1 d . . . . .
H1 H 1.132980 0.755809 0.515468 0.222 Uiso 1 1 calc R . . . .
C4 C 1.1329(4) 0.9165(6) 0.7441(4) 0.187(3) Uani 1 1 d . . . . .
H4A H 1.175867 0.943686 0.729838 0.281 Uiso 1 1 calc GR . . . .
H4B H 1.151070 0.847834 0.769861 0.281 Uiso 1 1 calc GR . . . .
H4C H 1.127479 0.964092 0.783015 0.281 Uiso 1 1 calc GR . . . .
C3 C 1.0541(5) 0.9079(8) 0.6730(5) 0.210(3) Uani 1 1 d . . . . .
H3 H 1.002431 0.930459 0.671865 0.252 Uiso 1 1 calc R . . . .
C2 C 1.0968(5) 0.7908(7) 0.3965(6) 0.229(4) Uani 1 1 d . . . . .
H2A H 1.044352 0.821253 0.351709 0.344 Uiso 1 1 calc GR . . . .
H2B H 1.107785 0.723143 0.378763 0.344 Uiso 1 1 calc GR . . . .
H2C H 1.145618 0.837295 0.409988 0.344 Uiso 1 1 calc GR . . . .
C5 C 0.9934(7) 0.6138(7) 0.5852(7) 0.249(3) Uani 1 1 d . U . . .
H5A H 0.970926 0.551725 0.549236 0.299 Uiso 0.5 1 calc R . P A 1
H5B H 1.053450 0.626070 0.597044 0.299 Uiso 0.5 1 calc R . P A 1
C6B C 0.9898(13) 0.5987(17) 0.6607(13) 0.245(7) Uani 0.5 1 d . U P B 1
H6BA H 1.031576 0.644756 0.703578 0.367 Uiso 0.5 1 calc GR . P B 1
H6BB H 1.003746 0.526129 0.678498 0.367 Uiso 0.5 1 calc GR . P B 1
H6BC H 0.931793 0.614858 0.651515 0.367 Uiso 0.5 1 calc GR . P B 1
C6A C 0.9803(17) 0.5447(18) 0.606(2) 0.367(7) Uani 0.5 1 d . U P B 2
H6AA H 1.007711 0.546137 0.666982 0.551 Uiso 0.5 1 calc GR . P B 2
H6AB H 1.002940 0.486034 0.588707 0.551 Uiso 0.5 1 calc GR . P B 2
H6AC H 0.917890 0.536913 0.583453 0.551 Uiso 0.5 1 calc GR . P B 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
Si1 O2 1.600(4) . ?
Si1 O1 1.599(4) . ?
Si1 O3 1.600(4) . ?
Si1 C7 1.845(4) . ?
O5 C25 1.229(3) . ?
O4 C13 1.363(3) . ?
O4 C12 1.410(3) . ?
N4 C24 1.402(4) . ?
N4 C23 1.274(4) . ?
N1 N2 1.332(3) . ?
N1 C10 1.332(4) . ?
N1 C9 1.445(4) . ?
N5 N6 1.407(3) . ?
N5 C25 1.413(4) . ?
N5 C29 1.418(4) . ?
N6 C26 1.377(4) . ?
N6 C28 1.457(4) . ?
N2 N3 1.314(4) . ?
N3 C11 1.349(4) . ?
C13 C22 1.392(4) . ?
C13 C14 1.400(4) . ?
C22 C21 1.435(4) . ?
C22 C23 1.458(4) . ?
C21 C16 1.413(4) . ?
C21 C20 1.423(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.356(4) . ?
C11 C12 1.481(4) . ?
C24 C25 1.431(5) . ?
C24 C26 1.364(4) . ?
C23 H23 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.352(4) . ?
C16 C15 1.405(5) . ?
C16 C17 1.417(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C19 1.373(5) . ?
C26 C27 1.479(5) . ?
C29 C34 1.382(5) . ?
C29 C30 1.387(5) . ?
C15 H15 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.376(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O2 C3 1.351(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.489(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.393(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.348(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.493(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(6) . ?
O1 C1 1.370(7) . ?
C18 H18 0.9300 . ?
O3 C5 1.404(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.360(6) . ?
C32 C33 1.353(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1 H1 0.9300 . ?
C1 C2 1.326(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C3 1.358(7) . ?
C3 H3 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6B 1.403(19) . ?
C5 C6A 1.02(2) . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?

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 Si1 O3 113.0(2) . . ?
O2 Si1 C7 114.2(2) . . ?
O1 Si1 O2 103.95(19) . . ?
O1 Si1 O3 110.9(2) . . ?
O1 Si1 C7 108.7(2) . . ?
O3 Si1 C7 106.0(2) . . ?
C13 O4 C12 120.6(2) . . ?
C23 N4 C24 118.4(3) . . ?
N2 N1 C9 120.6(3) . . ?
C10 N1 N2 110.6(3) . . ?
C10 N1 C9 128.5(3) . . ?
N6 N5 C25 109.0(3) . . ?
N6 N5 C29 119.8(3) . . ?
C25 N5 C29 123.9(3) . . ?
N5 N6 C28 115.7(3) . . ?
C26 N6 N5 106.4(3) . . ?
C26 N6 C28 120.8(3) . . ?
N3 N2 N1 107.2(3) . . ?
N2 N3 C11 108.7(3) . . ?
O4 C13 C22 116.0(3) . . ?
O4 C13 C14 121.7(3) . . ?
C22 C13 C14 122.2(3) . . ?
C13 C22 C21 118.0(3) . . ?
C13 C22 C23 116.2(3) . . ?
C21 C22 C23 125.6(3) . . ?
C16 C21 C22 119.0(3) . . ?
C16 C21 C20 118.2(3) . . ?
C20 C21 C22 122.8(3) . . ?
N1 C10 H10 127.2 . . ?
N1 C10 C11 105.5(3) . . ?
C11 C10 H10 127.2 . . ?
N3 C11 C10 108.0(3) . . ?
N3 C11 C12 121.8(3) . . ?
C10 C11 C12 130.2(3) . . ?
N4 C24 C25 129.4(3) . . ?
C26 C24 N4 122.3(3) . . ?
C26 C24 C25 108.2(3) . . ?
N4 C23 C22 125.7(3) . . ?
N4 C23 H23 117.2 . . ?
C22 C23 H23 117.2 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C21 C16 C17 119.4(3) . . ?
C15 C16 C21 119.9(3) . . ?
C15 C16 C17 120.7(4) . . ?
O5 C25 N5 122.3(3) . . ?
O5 C25 C24 132.5(3) . . ?
N5 C25 C24 105.2(3) . . ?
O4 C12 C11 106.0(2) . . ?
O4 C12 H12A 110.5 . . ?
O4 C12 H12B 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
N6 C26 C27 121.6(3) . . ?
C24 C26 N6 110.6(3) . . ?
C24 C26 C27 127.8(4) . . ?
C34 C29 N5 118.7(3) . . ?
C34 C29 C30 119.2(4) . . ?
C30 C29 N5 122.1(4) . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C29 C34 H34 120.2 . . ?
C33 C34 C29 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 O2 Si1 126.9(4) . . ?
N1 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
N1 C9 C8 113.5(3) . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C9 C8 C7 114.7(3) . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 H30 120.5 . . ?
C1 O1 Si1 132.9(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C5 O3 Si1 127.8(5) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C33 C32 C31 118.9(5) . . ?
Si1 C7 H7A 108.0 . . ?
Si1 C7 H7B 108.0 . . ?
C8 C7 Si1 117.1(3) . . ?
C8 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
H7A C7 H7B 107.3 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.7(4) . . ?
C32 C33 H33 119.2 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C1 H1 121.0 . . ?
C2 C1 O1 117.9(7) . . ?
C2 C1 H1 121.0 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
O2 C3 C4 117.6(6) . . ?
O2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C5 H5A 110.4 . . ?
O3 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C6B C5 O3 106.6(11) . . ?
C6B C5 H5A 110.4 . . ?
C6B C5 H5B 110.4 . . ?
C6A C5 O3 131.9(17) . . ?
C5 C6B H6BA 109.5 . . ?
C5 C6B H6BB 109.5 . . ?
C5 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C5 C6A H6AA 109.5 . . ?
C5 C6A H6AB 109.5 . . ?
C5 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.901
_oxdiff_exptl_absorpt_empirical_full_min 0.477

# start Validation Reply Form
_vrf_PLAT220_3e                  
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        6.2 Ratio 
RESPONSE:disordered in the structure
;
_vrf_PLAT230_3e                  
;
PROBLEM: Hirshfeld Test Diff for    Si1      --O2       .        9.0 s.u.  
RESPONSE:Disordered in the Si(OEt)3 group
;
# end Validation Reply Form
