# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shi_3282_elpe
_database_code_depnum_ccdc_archive 'CCDC 1811155'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_audit_creation_date             2017-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H34 N2 O6 Si4'
_chemical_formula_sum            'C17 H34 N2 O6 Si4'
_chemical_formula_weight         474.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 O6 N2 Si4'
_chemical_oxdiff_usercomment     D4NO2
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.8337(6)
_cell_length_b                   8.3901(5)
_cell_length_c                   22.7542(15)
_cell_angle_alpha                86.843(5)
_cell_angle_beta                 87.831(6)
_cell_angle_gamma                84.815(6)
_cell_volume                     1296.60(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2290
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      26.1790
_cell_measurement_theta_min      1.7790
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9890
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.44
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  23.00   1.00   15.00    --  -15.76 -99.00  60.00   47
  2  ω     24.00  54.00   1.00   15.00    --   17.94 -99.00 -60.00   30
  3  ω    -30.00  51.00   1.00   15.00    --  -15.76  77.00   0.00   81
  4  ω     56.00  83.00   1.00   15.00    --   17.94 178.00-180.00   27
  5  ω    -86.00  13.00   1.00   15.00    --  -15.76 -19.00-150.00   99
  6  ω    -83.00  -2.00   1.00   15.00    --  -15.76 -57.00 150.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008273000
_diffrn_orient_matrix_UB_12      0.0112489000
_diffrn_orient_matrix_UB_13      -0.0311298000
_diffrn_orient_matrix_UB_21      0.1032177000
_diffrn_orient_matrix_UB_22      0.0043848000
_diffrn_orient_matrix_UB_23      -0.0004284000
_diffrn_orient_matrix_UB_31      0.0148113000
_diffrn_orient_matrix_UB_32      -0.0841400000
_diffrn_orient_matrix_UB_33      -0.0025461000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3542
_reflns_number_total             5307
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         0.380
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0449P)²+0.1982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1473
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Si1 Si 0.31790(15) 0.58529(11) 0.24682(4) 0.0316(3) Uani 1 d . . .
Si2 Si 0.14149(17) 0.71370(11) 0.12581(4) 0.0399(3) Uani 1 d . . .
Si3 Si 0.04695(18) 0.36274(11) 0.09994(4) 0.0421(3) Uani 1 d . . .
Si4 Si 0.20069(17) 0.23717(11) 0.22483(4) 0.0365(3) Uani 1 d . . .
O1 O 0.2056(4) 0.6851(3) 0.19314(10) 0.0495(7) Uani 1 d . . .
O2 O 0.0736(5) 0.5506(3) 0.10224(12) 0.0814(12) Uani 1 d . . .
O3 O 0.0996(5) 0.2724(3) 0.16217(11) 0.0693(10) Uani 1 d . . .
O4 O 0.2628(4) 0.4019(3) 0.24863(10) 0.0513(8) Uani 1 d . . .
O5 O -0.7524(4) 1.3553(3) 0.41045(13) 0.0621(9) Uani 1 d . . .
O6 O -0.9535(4) 1.2061(3) 0.45747(13) 0.0648(9) Uani 1 d . . .
N1 N -0.2428(4) 0.6959(3) 0.41317(13) 0.0365(7) Uani 1 d . . .
N2 N -0.7959(5) 1.2239(4) 0.43143(13) 0.0430(8) Uani 1 d . . .
C1 C 0.5849(6) 0.5931(6) 0.2363(2) 0.0702(14) Uani 1 d . . .
H1A H 0.6511 0.5244 0.2659 0.105 Uiso 1 calc . . GR
H1B H 0.6173 0.7011 0.2397 0.105 Uiso 1 calc . . GR
H1C H 0.6257 0.5578 0.1980 0.105 Uiso 1 calc . . GR
C2 C -0.0667(7) 0.8672(5) 0.1235(2) 0.0689(14) Uani 1 d . . .
H2A H -0.1767 0.8280 0.1455 0.103 Uiso 1 calc . . GR
H2B H -0.1019 0.8917 0.0833 0.103 Uiso 1 calc . . GR
H2C H -0.0306 0.9622 0.1404 0.103 Uiso 1 calc . . GR
C3 C 0.3510(7) 0.7768(6) 0.08013(19) 0.0796(16) Uani 1 d . . .
H3A H 0.3973 0.8701 0.0957 0.119 Uiso 1 calc . . GR
H3B H 0.3104 0.8016 0.0405 0.119 Uiso 1 calc . . GR
H3C H 0.4548 0.6917 0.0803 0.119 Uiso 1 calc . . GR
C4 C -0.2106(7) 0.3392(5) 0.0863(2) 0.0786(16) Uani 1 d . . .
H4A H -0.2266 0.2282 0.0816 0.118 Uiso 1 calc . . GR
H4B H -0.2488 0.4007 0.0511 0.118 Uiso 1 calc . . GR
H4C H -0.2916 0.3765 0.1190 0.118 Uiso 1 calc . . GR
C5 C 0.2078(8) 0.2758(6) 0.0416(2) 0.0806(15) Uani 1 d . . .
H5A H 0.3410 0.2972 0.0477 0.121 Uiso 1 calc . . GR
H5B H 0.1674 0.3226 0.0041 0.121 Uiso 1 calc . . GR
H5C H 0.1992 0.1621 0.0425 0.121 Uiso 1 calc . . GR
C6 C 0.4201(7) 0.0964(5) 0.2170(2) 0.0721(15) Uani 1 d . . .
H6A H 0.5137 0.1431 0.1903 0.108 Uiso 1 calc . . GR
H6B H 0.3841 -0.0011 0.2018 0.108 Uiso 1 calc . . GR
H6C H 0.4775 0.0734 0.2547 0.108 Uiso 1 calc . . GR
C7 C 0.0186(7) 0.1543(5) 0.27632(18) 0.0675(13) Uani 1 d . . .
H7A H 0.0778 0.1255 0.3135 0.101 Uiso 1 calc . . GR
H7B H -0.0268 0.0608 0.2606 0.101 Uiso 1 calc . . GR
H7C H -0.0905 0.2330 0.2819 0.101 Uiso 1 calc . . GR
C8 C 0.2307(5) 0.6736(4) 0.31649(14) 0.0303(8) Uani 1 d . . .
H8A H 0.3070 0.6204 0.3481 0.036 Uiso 1 calc . . R
H8B H 0.2568 0.7855 0.3143 0.036 Uiso 1 calc . . R
C9 C 0.0129(5) 0.6634(4) 0.33236(14) 0.0337(9) Uani 1 d . . .
H9A H -0.0652 0.7328 0.3050 0.040 Uiso 1 calc . . R
H9B H -0.0198 0.5545 0.3285 0.040 Uiso 1 calc . . R
C10 C -0.0388(5) 0.7121(4) 0.39462(14) 0.0339(9) Uani 1 d . . .
H10A H 0.0460 0.6470 0.4215 0.041 Uiso 1 calc . . R
H10B H -0.0119 0.8229 0.3976 0.041 Uiso 1 calc . . R
C11 C -0.2832(6) 0.5392(4) 0.43915(17) 0.0472(10) Uani 1 d . . .
H11A H -0.2889 0.5425 0.4813 0.071 Uiso 1 calc . . GR
H11B H -0.1806 0.4604 0.4274 0.071 Uiso 1 calc . . GR
H11C H -0.4068 0.5114 0.4259 0.071 Uiso 1 calc . . GR
C12 C -0.3794(5) 0.8242(4) 0.41669(14) 0.0276(8) Uani 1 d . . .
C13 C -0.3480(5) 0.9718(4) 0.38763(14) 0.0344(9) Uani 1 d . . .
H13 H -0.2334 0.9820 0.3649 0.041 Uiso 1 calc . . R
C14 C -0.4836(5) 1.1010(4) 0.39227(14) 0.0369(9) Uani 1 d . . .
H14 H -0.4603 1.1984 0.3730 0.044 Uiso 1 calc . . R
C15 C -0.6551(5) 1.0870(4) 0.42550(14) 0.0299(8) Uani 1 d . . .
C16 C -0.6904(5) 0.9426(4) 0.45453(14) 0.0307(8) Uani 1 d . . .
H16 H -0.8059 0.9338 0.4770 0.037 Uiso 1 calc . . R
C17 C -0.5555(5) 0.8131(4) 0.45014(14) 0.0300(8) Uani 1 d . . .
H17 H -0.5804 0.7162 0.4695 0.036 Uiso 1 calc . . R


_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 O1 1.620(2) . ?
Si1 O4 1.615(3) . ?
Si1 C1 1.838(4) . ?
Si1 C8 1.843(3) . ?
Si2 O1 1.609(2) . ?
Si2 O2 1.609(3) . ?
Si2 C2 1.831(4) . ?
Si2 C3 1.837(5) . ?
Si3 O2 1.607(3) . ?
Si3 O3 1.606(3) . ?
Si3 C4 1.829(5) . ?
Si3 C5 1.831(4) . ?
Si4 O3 1.609(3) . ?
Si4 O4 1.609(2) . ?
Si4 C6 1.833(4) . ?
Si4 C7 1.833(4) . ?
O5 N2 1.234(4) . ?
O6 N2 1.227(4) . ?
N1 C10 1.457(4) . ?
N1 C11 1.457(4) . ?
N1 C12 1.363(4) . ?
N2 C15 1.439(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.527(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.516(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.402(4) . ?
C12 C17 1.407(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(5) . ?
C15 C16 1.383(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(4) . ?
C17 H17 0.9300 . ?

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
O1 Si1 C1 109.90(19) . . ?
O1 Si1 C8 108.57(14) . . ?
O4 Si1 O1 108.95(14) . . ?
O4 Si1 C1 110.25(18) . . ?
O4 Si1 C8 108.59(15) . . ?
C1 Si1 C8 110.53(17) . . ?
O1 Si2 C2 107.91(17) . . ?
O1 Si2 C3 109.32(19) . . ?
O2 Si2 O1 109.98(14) . . ?
O2 Si2 C2 108.9(2) . . ?
O2 Si2 C3 109.3(2) . . ?
C2 Si2 C3 111.3(2) . . ?
O2 Si3 C4 108.55(19) . . ?
O2 Si3 C5 109.8(2) . . ?
O3 Si3 O2 110.05(14) . . ?
O3 Si3 C4 108.1(2) . . ?
O3 Si3 C5 109.7(2) . . ?
C4 Si3 C5 110.6(2) . . ?
O3 Si4 O4 109.59(13) . . ?
O3 Si4 C6 109.88(19) . . ?
O3 Si4 C7 107.71(19) . . ?
O4 Si4 C6 109.25(19) . . ?
O4 Si4 C7 109.30(17) . . ?
C7 Si4 C6 111.1(2) . . ?
Si2 O1 Si1 153.73(16) . . ?
Si3 O2 Si2 158.94(19) . . ?
Si3 O3 Si4 158.8(2) . . ?
Si4 O4 Si1 158.64(17) . . ?
C11 N1 C10 115.4(3) . . ?
C12 N1 C10 122.6(3) . . ?
C12 N1 C11 120.8(3) . . ?
O5 N2 C15 118.5(3) . . ?
O6 N2 O5 122.5(3) . . ?
O6 N2 C15 119.0(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 108.4 . . ?
Si1 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 Si1 115.5(2) . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.0(3) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N1 C10 C9 114.2(3) . . ?
N1 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 121.1(3) . . ?
N1 C12 C17 121.1(3) . . ?
C13 C12 C17 117.9(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 N2 120.1(3) . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 N2 119.5(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.0(3) . . ?
C16 C17 H17 119.5 . . ?

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
Si1 C8 C9 C10 170.1(2) . . . . ?
O1 Si1 O4 Si4 29.0(6) . . . . ?
O1 Si1 C8 C9 63.6(3) . . . . ?
O1 Si2 O2 Si3 -15.7(8) . . . . ?
O2 Si2 O1 Si1 44.8(5) . . . . ?
O2 Si3 O3 Si4 -26.4(7) . . . . ?
O3 Si3 O2 Si2 14.3(8) . . . . ?
O3 Si4 O4 Si1 -19.9(6) . . . . ?
O4 Si1 O1 Si2 -50.4(5) . . . . ?
O4 Si1 C8 C9 -54.8(3) . . . . ?
O4 Si4 O3 Si3 24.3(7) . . . . ?
O5 N2 C15 C14 -5.9(5) . . . . ?
O5 N2 C15 C16 172.4(3) . . . . ?
O6 N2 C15 C14 174.6(3) . . . . ?
O6 N2 C15 C16 -7.0(5) . . . . ?
N1 C12 C13 C14 -178.6(3) . . . . ?
N1 C12 C17 C16 178.7(3) . . . . ?
N2 C15 C16 C17 -178.6(3) . . . . ?
C1 Si1 O1 Si2 70.5(5) . . . . ?
C1 Si1 O4 Si4 -91.7(6) . . . . ?
C1 Si1 C8 C9 -175.8(3) . . . . ?
C2 Si2 O1 Si1 163.5(4) . . . . ?
C2 Si2 O2 Si3 -133.8(7) . . . . ?
C3 Si2 O1 Si1 -75.3(5) . . . . ?
C3 Si2 O2 Si3 104.4(7) . . . . ?
C4 Si3 O2 Si2 132.4(7) . . . . ?
C4 Si3 O3 Si4 -144.8(6) . . . . ?
C5 Si3 O2 Si2 -106.6(7) . . . . ?
C5 Si3 O3 Si4 94.5(6) . . . . ?
C6 Si4 O3 Si3 -95.8(6) . . . . ?
C6 Si4 O4 Si1 100.5(6) . . . . ?
C7 Si4 O3 Si3 143.1(6) . . . . ?
C7 Si4 O4 Si1 -137.8(5) . . . . ?
C8 Si1 O1 Si2 -168.5(4) . . . . ?
C8 Si1 O4 Si4 147.1(5) . . . . ?
C8 C9 C10 N1 -176.7(3) . . . . ?
C10 N1 C12 C13 18.0(5) . . . . ?
C10 N1 C12 C17 -161.2(3) . . . . ?
C11 N1 C10 C9 87.7(4) . . . . ?
C11 N1 C12 C13 -174.6(3) . . . . ?
C11 N1 C12 C17 6.1(5) . . . . ?
C12 N1 C10 C9 -104.3(4) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C12 C17 C16 -0.6(5) . . . . ?
C13 C14 C15 N2 178.6(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
C17 C12 C13 C14 0.7(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 1.141
_oxdiff_exptl_absorpt_empirical_full_min 0.882
####################################################################### 
# 
# 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_shi_3741_elpe
_database_code_depnum_ccdc_archive 'CCDC 1811156'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_audit_creation_date             2017-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H44 N4 O8 Si4'
_chemical_formula_sum            'C27 H44 N4 O8 Si4'
_chemical_formula_weight         665.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30N4O6Si4
_chemical_oxdiff_usercomment     D4DRINO2
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.1467(8)
_cell_length_b                   8.3552(7)
_cell_length_c                   30.714(2)
_cell_angle_alpha                94.797(6)
_cell_angle_beta                 90.275(7)
_cell_angle_gamma                98.677(8)
_cell_volume                     1806.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2454
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.2610
_cell_measurement_theta_min      2.0000
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11991
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         2.00
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0797
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     80.00 107.00   1.00   50.00    --   30.71 178.00 -90.00   27
  2  ω    -43.00  51.00   1.00   50.00    --   30.71 -38.00  30.00   94
  3  ω      0.00  95.00   1.00   50.00    --   30.71  38.00-150.00   95
  4  ω     87.00 113.00   1.00   50.00    --   30.71-178.00-150.00   26
  5  ω     48.00 101.00   1.00   50.00    --   30.71  57.00 -60.00   53
  6  ω     -5.00  73.00   1.00   50.00    --   30.71-105.00 -94.00   78
  7  ω    -22.00  73.00   1.00   50.00    --   30.71 -99.00   0.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0603738000
_diffrn_orient_matrix_UB_12      0.0480015000
_diffrn_orient_matrix_UB_13      0.0160642000
_diffrn_orient_matrix_UB_21      0.0722356000
_diffrn_orient_matrix_UB_22      0.0121762000
_diffrn_orient_matrix_UB_23      -0.0156664000
_diffrn_orient_matrix_UB_31      -0.0349264000
_diffrn_orient_matrix_UB_32      0.0705439000
_diffrn_orient_matrix_UB_33      -0.0058106000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3848
_reflns_number_total             5933
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.676
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0806P)²+1.8453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2282
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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. Restrained distances
 H13B-H21X
 2 with sigma of 0.1
 N4-C25X \\sim N4-C25
 with sigma of 0.01
 N2-C22X \\sim N2X-C22
 with sigma of 0.01
 N2-C19 \\sim N2X-C19X
 with sigma of 0.01
 Si2-O2X \\sim Si2-O2 \\sim Si3-O2X \\sim Si3-O2 \\sim Si3-O3X \\sim Si3-O3
\\sim Si4-O3X \\sim Si4-O3
 with sigma of 0.01
 Si3-C4 \\sim Si3-C4X \\sim Si3-C5 \\sim Si3-C5X
 with sigma of 0.01
 C16-C17 \\sim C17X-C16 \\sim C18-C17 \\sim C17X-C18X \\sim C18-C19 \\sim
C18X-C19X \\sim C19-C20 ~
 C20X-C19X \\sim C20-C21 \\sim C20X-C21X \\sim C21X-C16 \\sim C21-C16
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Si3 \\sim C5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C25X) = Uanis(C25) = Uanis(C26) = Uanis(C26X) = Uanis(C27) = Uanis(C27X)
= Uanis(C22) = Uanis(C22X) = Uanis(C23X) = Uanis(C23) = Uanis(C24X) =
Uanis(C24) = Uanis(N3) = Uanis(N2) = Uanis(N3X) = Uanis(N2X)
Uanis(O3) = Uanis(O3X) = Uanis(O2X) = Uanis(O2)
Uanis(C5X) = Uanis(C5) = Uanis(C4X) = Uanis(C4)
Uanis(C19) = Uanis(C19X) = Uanis(C18X) = Uanis(C18) = Uanis(C17X) = Uanis(C17)
= Uanis(C21X) = Uanis(C21) = Uanis(C20X) = Uanis(C20)
4. Others
 Sof(N2X)=Sof(N3X)=Sof(C17X)=Sof(H17X)=Sof(C18X)=Sof(H18X)=Sof(C19X)=Sof(C20X)=
 Sof(H20X)=Sof(C21X)=Sof(H21X)=Sof(C22X)=Sof(C23X)=Sof(H23X)=Sof(C24X)=
 Sof(H24X)=Sof(C25X)=Sof(C26X)=Sof(H26X)=Sof(C27X)=Sof(H27X)=1-FVAR(1)
 Sof(N2)=Sof(N3)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C22)=FVAR(1)
 Sof(O2X)=Sof(O3X)=Sof(C4X)=Sof(H4XA)=Sof(H4XB)=Sof(H4XC)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(H5C)=1-FVAR(2)
 Sof(O2)=Sof(O3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5X)=Sof(H5XA)=
 Sof(H5XB)=Sof(H5XC)=FVAR(2)
5.a Riding coordinates:
 C13(H13A,H13B), C21X(H21X)
5.b Ternary CH refined with riding coordinates:
 C9(H9)
5.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C12(H12A,H12B), C14(H14A,H14B)
5.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
 C27(H27), C17X(H17X), C18X(H18X), C20X(H20X), C23X(H23X), C24X(H24X),
 C26X(H26X), C27X(H27X)
5.e Fitted hexagon refined as free rotating group:
 C23(C24,C25,C26,C27,C22), C22X(C23X,C24X,C25X,C26X,C27X)
5.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C4(H4A,H4B,H4C), C5X(H5XA,
 H5XB,H5XC), C4X(H4XA,H4XB,H4XC), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Si1 Si 0.8496(2) 0.22235(18) 0.18769(5) 0.0547(4) Uani 1 d . . . .
Si2 Si 0.7542(3) -0.15582(19) 0.16574(5) 0.0672(5) Uani 1 d . . D .
Si3 Si 0.6437(3) -0.0943(2) 0.07091(6) 0.0825(6) Uani 1 d . . D U
Si4 Si 0.7186(3) 0.28343(18) 0.09444(5) 0.0681(5) Uani 1 d . . D .
O1 O 0.7753(6) 0.0301(4) 0.18709(11) 0.0709(12) Uani 1 d A . . .
O4 O 0.7595(6) 0.2902(5) 0.14656(13) 0.0774(12) Uani 1 d A . . .
O5 O 0.6498(5) 0.5539(5) 0.30114(13) 0.0693(11) Uani 1 d . . . .
O6 O 0.3516(6) 0.4356(5) 0.28688(13) 0.0768(12) Uani 1 d . . . .
O7 O 1.3837(8) 1.5853(6) 0.60961(16) 0.0985(15) Uani 1 d B . . .
O8 O 1.1539(8) 1.7033(6) 0.63422(16) 0.1082(17) Uani 1 d B . . .
N1 N 0.2058(6) 0.8125(5) 0.33989(15) 0.0612(12) Uani 1 d B . . .
N4 N 1.2182(9) 1.6024(6) 0.60981(17) 0.0725(14) Uani 1 d . . D .
C1 C 1.1102(11) 0.2564(11) 0.1835(3) 0.123(3) Uani 1 d . . . .
H1A H 1.1657 0.2224 0.2090 0.184 Uiso 1 calc . . GR .
H1B H 1.1538 0.3699 0.1813 0.184 Uiso 1 calc . . GR .
H1C H 1.1465 0.1947 0.1580 0.184 Uiso 1 calc . . GR .
C2 C 0.9732(14) -0.2366(10) 0.1735(3) 0.136(4) Uani 1 d A . . .
H2A H 1.0756 -0.1693 0.1607 0.204 Uiso 1 calc . . GR .
H2B H 0.9614 -0.3452 0.1598 0.204 Uiso 1 calc . . GR .
H2C H 0.9985 -0.2379 0.2042 0.204 Uiso 1 calc . . GR .
C3 C 0.5581(14) -0.2766(9) 0.1917(3) 0.129(3) Uani 1 d A . . .
H3A H 0.5795 -0.2665 0.2228 0.194 Uiso 1 calc . . GR .
H3B H 0.5499 -0.3885 0.1809 0.194 Uiso 1 calc . . GR .
H3C H 0.4420 -0.2381 0.1853 0.194 Uiso 1 calc . . GR .
C6 C 0.9207(14) 0.3951(12) 0.0676(3) 0.143(4) Uani 1 d A . . .
H6A H 0.9439 0.5055 0.0803 0.215 Uiso 1 calc . . GR .
H6B H 0.8929 0.3938 0.0370 0.215 Uiso 1 calc . . GR .
H6C H 1.0309 0.3446 0.0716 0.215 Uiso 1 calc . . GR .
C7 C 0.5075(13) 0.3750(10) 0.0866(3) 0.121(3) Uani 1 d A . . .
H7A H 0.3991 0.3053 0.0963 0.182 Uiso 1 calc . . GR .
H7B H 0.4919 0.3895 0.0562 0.182 Uiso 1 calc . . GR .
H7C H 0.5200 0.4786 0.1033 0.182 Uiso 1 calc . . GR .
C8 C 0.7875(9) 0.3296(7) 0.2394(2) 0.0718(17) Uani 1 d . . . .
H8A H 0.8579 0.2938 0.2629 0.086 Uiso 1 calc . . R .
H8B H 0.8315 0.4447 0.2381 0.086 Uiso 1 calc . . R .
C9 C 0.5872(8) 0.3099(6) 0.2512(2) 0.0635(16) Uani 1 d . . . .
H9 H 0.5139 0.3114 0.2243 0.076 Uiso 1 calc . . R .
C10 C 0.5144(9) 0.1479(6) 0.2708(2) 0.0781(19) Uani 1 d . . . .
H10A H 0.5675 0.1495 0.2996 0.117 Uiso 1 calc . . GR .
H10B H 0.5516 0.0594 0.2525 0.117 Uiso 1 calc . . GR .
H10C H 0.3788 0.1342 0.2723 0.117 Uiso 1 calc . . GR .
C11 C 0.5398(9) 0.4480(6) 0.28257(18) 0.0574(14) Uani 1 d . . . .
C12 C 0.2853(9) 0.5454(7) 0.3209(2) 0.0697(16) Uani 1 d . . . .
H12A H 0.3646 0.5518 0.3469 0.084 Uiso 1 calc . . R .
H12B H 0.1568 0.5029 0.3284 0.084 Uiso 1 calc . . R .
C13 C 0.2904(8) 0.7102(7) 0.30595(19) 0.0668(16) Uani 1 d . . . .
H13A H 0.4118 0.7613 0.2961 0.080 Uiso 1 d . . R .
H13B H 0.2190 0.7035 0.2787 0.080 Uiso 1 d . . DR .
C14 C 0.0090(8) 0.8264(8) 0.3340(2) 0.0725(17) Uani 1 d . . . .
H14A H -0.0458 0.8455 0.3624 0.087 Uiso 1 calc . . R .
H14B H -0.0567 0.7242 0.3204 0.087 Uiso 1 calc . . R .
C15 C -0.0235(10) 0.9610(9) 0.3063(2) 0.101(2) Uani 1 d . . . .
H15A H 0.0237 0.9399 0.2775 0.151 Uiso 1 calc . . GR .
H15B H 0.0418 1.0627 0.3193 0.151 Uiso 1 calc . . GR .
H15C H -0.1566 0.9660 0.3044 0.151 Uiso 1 calc . . GR .
C16 C 0.3167(6) 0.9001(5) 0.37270(16) 0.0480(12) Uani 1 d . . D .
O2 O 0.740(2) -0.1568(13) 0.1129(2) 0.078(3) Uani 0.588(13) d A 1 D .
O3 O 0.7177(19) 0.1001(5) 0.0719(3) 0.078(3) Uani 0.588(13) d A 1 D .
N2 N 0.6141(13) 1.1905(10) 0.4782(3) 0.0580(7) Uani 0.552(6) d B 1 D .
N3 N 0.7788(13) 1.1675(10) 0.4848(3) 0.0580(7) Uani 0.552(6) d B 1 . .
C4 C 0.803(2) -0.162(3) 0.0287(5) 0.133(4) Uani 0.588(13) d A 1 D .
H4A H 0.9310 -0.1141 0.0363 0.200 Uiso 0.588(13) calc A 1 GR .
H4B H 0.7686 -0.1278 0.0011 0.200 Uiso 0.588(13) calc A 1 GR .
H4C H 0.7925 -0.2778 0.0269 0.200 Uiso 0.588(13) calc A 1 GR .
C5X C 0.3847(14) -0.141(2) 0.0716(6) 0.133(4) Uani 0.588(13) d A 1 D .
H5XA H 0.3473 -0.2554 0.0730 0.200 Uiso 0.588(13) calc A 1 GR .
H5XB H 0.3326 -0.1076 0.0456 0.200 Uiso 0.588(13) calc A 1 GR .
H5XC H 0.3386 -0.0832 0.0967 0.200 Uiso 0.588(13) calc A 1 GR .
C17 C 0.234(2) 1.012(2) 0.3996(5) 0.0514(9) Uani 0.552(6) d B 1 D .
H17 H 0.1088 1.0252 0.3945 0.062 Uiso 0.552(6) calc B 1 R .
C18 C 0.3361(13) 1.1047(16) 0.4336(4) 0.0514(9) Uani 0.552(6) d B 1 D .
H18 H 0.2787 1.1806 0.4506 0.062 Uiso 0.552(6) calc B 1 R .
C19 C 0.5225(12) 1.0877(13) 0.4434(3) 0.0514(9) Uani 0.552(6) d B 1 D .
C20 C 0.6020(15) 0.9720(13) 0.4175(3) 0.0514(9) Uani 0.552(6) d B 1 D .
H20 H 0.7268 0.9588 0.4229 0.062 Uiso 0.552(6) calc B 1 R .
C21 C 0.4994(10) 0.8760(17) 0.3840(3) 0.0514(9) Uani 0.552(6) d B 1 D .
H21 H 0.5531 0.7940 0.3687 0.062 Uiso 0.552(6) calc B 1 R .
C23 C 0.7986(9) 1.4052(9) 0.5410(2) 0.0580(7) Uani 0.552(6) d B 1 . .
H23 H 0.6743 1.4185 0.5351 0.070 Uiso 0.552(6) calc B 1 R .
C24 C 0.9075(12) 1.5121(9) 0.5717(3) 0.0580(7) Uani 0.552(6) d B 1 G .
H24 H 0.8561 1.5969 0.5863 0.070 Uiso 0.552(6) calc B 1 R .
C25 C 1.0932(12) 1.4922(11) 0.5805(3) 0.0580(7) Uani 0.552(6) d B 1 DG .
C26 C 1.1699(9) 1.3655(11) 0.5586(3) 0.0580(7) Uani 0.552(6) d B 1 G .
H26 H 1.2942 1.3522 0.5645 0.070 Uiso 0.552(6) calc B 1 R .
C27 C 1.0610(11) 1.2586(8) 0.5280(2) 0.0580(7) Uani 0.552(6) d B 1 G .
H27 H 1.1124 1.1738 0.5134 0.070 Uiso 0.552(6) calc B 1 R .
C22 C 0.8753(10) 1.2785(8) 0.5192(2) 0.0580(7) Uani 0.552(6) d B 1 DG .
O2X O 0.675(3) -0.1669(18) 0.1164(3) 0.078(3) Uani 0.412(13) d A 2 D .
O3X O 0.630(2) 0.0972(6) 0.0781(4) 0.078(3) Uani 0.412(13) d A 2 D .
N2X N 0.7052(15) 1.1494(12) 0.4688(3) 0.0580(7) Uani 0.448(6) d B 2 D .
N3X N 0.6532(16) 1.2561(13) 0.4953(3) 0.0580(7) Uani 0.448(6) d B 2 . .
C4X C 0.721(4) -0.192(4) 0.0202(7) 0.133(4) Uani 0.412(13) d A 2 D .
H4XA H 0.8558 -0.1627 0.0178 0.200 Uiso 0.412(13) calc A 2 GR .
H4XB H 0.6589 -0.1562 -0.0042 0.200 Uiso 0.412(13) calc A 2 GR .
H4XC H 0.6900 -0.3076 0.0203 0.200 Uiso 0.412(13) calc A 2 GR .
C5 C 0.416(2) -0.191(3) 0.0463(8) 0.133(4) Uani 0.412(13) d A 2 D U
H5A H 0.3518 -0.2641 0.0657 0.200 Uiso 0.412(13) calc A 2 GR .
H5B H 0.4372 -0.2498 0.0190 0.200 Uiso 0.412(13) calc A 2 GR .
H5C H 0.3395 -0.1088 0.0412 0.200 Uiso 0.412(13) calc A 2 GR .
C17X C 0.263(2) 1.015(3) 0.4040(6) 0.0514(9) Uani 0.448(6) d B 2 D .
H17X H 0.1383 1.0355 0.4033 0.062 Uiso 0.448(6) calc B 2 R .
C18X C 0.3846(15) 1.100(2) 0.4360(5) 0.0514(9) Uani 0.448(6) d B 2 D .
H18X H 0.3427 1.1766 0.4558 0.062 Uiso 0.448(6) calc B 2 R .
C19X C 0.5694(14) 1.0698(17) 0.4382(4) 0.0514(9) Uani 0.448(6) d B 2 D .
C20X C 0.6254(19) 0.9589(17) 0.4066(4) 0.0514(9) Uani 0.448(6) d B 2 D .
H20X H 0.7494 0.9379 0.4075 0.062 Uiso 0.448(6) calc B 2 R .
C21X C 0.5056(11) 0.878(2) 0.3736(4) 0.0514(9) Uani 0.448(6) d B 2 D .
H21X H 0.5672 0.8166 0.3530 0.062 Uiso 0.448(6) d B 2 DR .
C22X C 0.8003(11) 1.3320(11) 0.5241(3) 0.0580(7) Uani 0.448(6) d B 2 D .
C23X C 0.7641(11) 1.4658(12) 0.5510(3) 0.0580(7) Uani 0.448(6) d B 2 G .
H23X H 0.6451 1.4979 0.5504 0.070 Uiso 0.448(6) calc B 2 R .
C24X C 0.9057(16) 1.5515(12) 0.5787(4) 0.0580(7) Uani 0.448(6) d B 2 G .
H24X H 0.8815 1.6410 0.5967 0.070 Uiso 0.448(6) calc B 2 R .
C25X C 1.0835(14) 1.5035(15) 0.5795(4) 0.0580(7) Uani 0.448(6) d B 2 DG .
C26X C 1.1198(11) 1.3697(14) 0.5526(4) 0.0580(7) Uani 0.448(6) d B 2 G .
H26X H 1.2387 1.3376 0.5532 0.070 Uiso 0.448(6) calc B 2 R .
C27X C 0.9781(13) 1.2840(10) 0.5250(3) 0.0580(7) Uani 0.448(6) d B 2 G .
H27X H 1.0024 1.1945 0.5070 0.070 Uiso 0.448(6) calc B 2 R .


_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 O1 1.612(4) . ?
Si1 O4 1.598(4) . ?
Si1 C1 1.848(8) . ?
Si1 C8 1.847(6) . ?
Si2 O1 1.620(4) . ?
Si2 C2 1.818(8) . ?
Si2 C3 1.827(8) . ?
Si2 O2 1.626(6) . ?
Si2 O2X 1.604(6) . ?
Si3 O2 1.618(6) . ?
Si3 O3 1.628(5) . ?
Si3 C4 1.837(9) . ?
Si3 C5X 1.833(10) . ?
Si3 O2X 1.598(6) . ?
Si3 O3X 1.614(6) . ?
Si3 C4X 1.824(10) . ?
Si3 C5 1.833(10) . ?
Si4 O4 1.620(4) . ?
Si4 C6 1.835(9) . ?
Si4 C7 1.815(7) . ?
Si4 O3 1.626(5) . ?
Si4 O3X 1.625(6) . ?
O5 C11 1.195(6) . ?
O6 C11 1.341(7) . ?
O6 C12 1.461(6) . ?
O7 N4 1.213(6) . ?
O8 N4 1.224(6) . ?
N1 C13 1.482(6) . ?
N1 C14 1.441(7) . ?
N1 C16 1.369(6) . ?
N4 C25 1.436(7) . ?
N4 C25X 1.448(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.467(8) . ?
C9 H9 0.9800 . ?
C9 C10 1.545(8) . ?
C9 C11 1.519(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.482(8) . ?
C13 H13A 0.9686 . ?
C13 H13B 0.9698 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.510(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.399(6) . ?
C16 C21 1.397(7) . ?
C16 C17X 1.400(7) . ?
C16 C21X 1.390(7) . ?
N2 N3 1.239(12) . ?
N2 C19 1.405(9) . ?
N3 C22 1.446(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5X H5XA 0.9600 . ?
C5X H5XB 0.9600 . ?
C5X H5XC 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(7) . ?
C19 C20 1.390(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(7) . ?
C21 H21 0.9300 . ?
C21 H21X 1.1749 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C23 C22 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C22 1.3900 . ?
N2X N3X 1.255(14) . ?
N2X C19X 1.399(9) . ?
N3X C22X 1.410(12) . ?
C4X H4XA 0.9600 . ?
C4X H4XB 0.9600 . ?
C4X H4XC 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C17X H17X 0.9300 . ?
C17X C18X 1.385(7) . ?
C18X H18X 0.9300 . ?
C18X C19X 1.384(7) . ?
C19X C20X 1.390(7) . ?
C20X H20X 0.9300 . ?
C20X C21X 1.384(7) . ?
C21X H21X 0.9341 . ?
C22X C23X 1.3900 . ?
C22X C27X 1.3900 . ?
C23X H23X 0.9300 . ?
C23X C24X 1.3900 . ?
C24X H24X 0.9300 . ?
C24X C25X 1.3900 . ?
C25X C26X 1.3900 . ?
C26X H26X 0.9300 . ?
C26X C27X 1.3900 . ?
C27X H27X 0.9300 . ?

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
O1 Si1 C1 109.3(3) . . ?
O1 Si1 C8 110.6(2) . . ?
O4 Si1 O1 108.8(2) . . ?
O4 Si1 C1 109.0(3) . . ?
O4 Si1 C8 111.2(3) . . ?
C8 Si1 C1 107.9(3) . . ?
O1 Si2 C2 110.0(3) . . ?
O1 Si2 C3 108.7(3) . . ?
O1 Si2 O2 109.0(4) . . ?
C2 Si2 C3 110.5(5) . . ?
O2 Si2 C2 102.4(6) . . ?
O2 Si2 C3 116.1(6) . . ?
O2X Si2 O1 109.9(6) . . ?
O2X Si2 C2 116.2(9) . . ?
O2X Si2 C3 101.0(8) . . ?
O2X Si2 O2 16.7(13) . . ?
O2 Si3 O3 106.5(6) . . ?
O2 Si3 C4 98.6(9) . . ?
O2 Si3 C5X 111.6(7) . . ?
O2 Si3 C4X 110.9(12) . . ?
O2 Si3 C5 123.8(9) . . ?
O3 Si3 C4 97.8(9) . . ?
O3 Si3 C5X 112.1(7) . . ?
O3 Si3 C4X 108.3(12) . . ?
O3 Si3 C5 122.9(9) . . ?
C5X Si3 C4 127.7(9) . . ?
O2X Si3 O2 16.8(13) . . ?
O2X Si3 O3 113.1(6) . . ?
O2X Si3 C4 111.9(11) . . ?
O2X Si3 C5X 94.9(10) . . ?
O2X Si3 O3X 110.9(8) . . ?
O2X Si3 C4X 120.2(13) . . ?
O2X Si3 C5 109.8(11) . . ?
O3X Si3 O2 111.4(6) . . ?
O3X Si3 O3 23.1(7) . . ?
O3X Si3 C4 118.0(10) . . ?
O3X Si3 C5X 89.9(8) . . ?
O3X Si3 C4X 123.4(13) . . ?
O3X Si3 C5 105.8(9) . . ?
C4X Si3 C4 20.3(11) . . ?
C4X Si3 C5X 107.5(12) . . ?
C4X Si3 C5 79.1(14) . . ?
C5 Si3 C4 99.4(12) . . ?
C5 Si3 C5X 28.4(7) . . ?
O4 Si4 C6 110.2(4) . . ?
O4 Si4 C7 107.6(3) . . ?
O4 Si4 O3 110.4(3) . . ?
O4 Si4 O3X 107.4(5) . . ?
C7 Si4 C6 110.3(5) . . ?
O3 Si4 C6 101.3(5) . . ?
O3 Si4 C7 116.9(5) . . ?
O3X Si4 C6 122.2(7) . . ?
O3X Si4 C7 97.9(6) . . ?
O3X Si4 O3 23.0(7) . . ?
Si1 O1 Si2 153.3(3) . . ?
Si1 O4 Si4 150.8(3) . . ?
C11 O6 C12 116.2(4) . . ?
C14 N1 C13 116.8(5) . . ?
C16 N1 C13 120.3(4) . . ?
C16 N1 C14 122.6(4) . . ?
O7 N4 O8 123.7(6) . . ?
O7 N4 C25 116.6(6) . . ?
O7 N4 C25X 120.6(7) . . ?
O8 N4 C25 119.6(7) . . ?
O8 N4 C25X 115.7(7) . . ?
C25 N4 C25X 5.2(9) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 107.9 . . ?
Si1 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 Si1 117.6(4) . . ?
C9 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
C8 C9 H9 107.0 . . ?
C8 C9 C10 114.3(5) . . ?
C8 C9 C11 113.0(5) . . ?
C10 C9 H9 107.0 . . ?
C11 C9 H9 107.0 . . ?
C11 C9 C10 108.2(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 O6 123.4(5) . . ?
O5 C11 C9 126.6(5) . . ?
O6 C11 C9 109.9(5) . . ?
O6 C12 H12A 109.4 . . ?
O6 C12 H12B 109.4 . . ?
O6 C12 C13 111.0(5) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N1 C13 C12 108.8(5) . . ?
N1 C13 H13A 113.3 . . ?
N1 C13 H13B 109.7 . . ?
C12 C13 H13A 115.9 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 98.8 . . ?
N1 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
N1 C14 C15 113.7(5) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 117.1(6) . . ?
N1 C16 C21 125.3(6) . . ?
N1 C16 C17X 127.0(7) . . ?
N1 C16 C21X 116.3(6) . . ?
C17 C16 C17X 10.0(10) . . ?
C21 C16 C17 117.3(7) . . ?
C21 C16 C17X 107.4(8) . . ?
C21X C16 C17 126.3(9) . . ?
C21X C16 C21 13.3(8) . . ?
C21X C16 C17X 116.6(9) . . ?
Si3 O2 Si2 148.0(9) . . ?
Si4 O3 Si3 149.9(8) . . ?
N3 N2 C19 113.1(9) . . ?
N2 N3 C22 112.9(8) . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
Si3 C5X H5XA 109.5 . . ?
Si3 C5X H5XB 109.5 . . ?
Si3 C5X H5XC 109.5 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(10) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.1(10) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 N2 117.2(8) . . ?
C20 C19 N2 125.8(9) . . ?
C20 C19 C18 117.0(8) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(10) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 H21 119.4 . . ?
C16 C21 H21X 108.5 . . ?
C20 C21 C16 121.2(9) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 H21X 124.3 . . ?
H21 C21 H21X 26.3 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 N4 123.4(6) . . ?
C24 C25 C26 120.0 . . ?
C26 C25 N4 116.5(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 C26 120.0 . . ?
C22 C27 H27 120.0 . . ?
C23 C22 N3 124.4(6) . . ?
C27 C22 N3 115.5(6) . . ?
C27 C22 C23 120.0 . . ?
Si3 O2X Si2 153.7(11) . . ?
Si3 O3X Si4 152.0(10) . . ?
N3X N2X C19X 116.6(12) . . ?
N2X N3X C22X 112.5(11) . . ?
Si3 C4X H4XA 109.5 . . ?
Si3 C4X H4XB 109.5 . . ?
Si3 C4X H4XC 109.5 . . ?
H4XA C4X H4XB 109.5 . . ?
H4XA C4X H4XC 109.5 . . ?
H4XB C4X H4XC 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C17X H17X 118.3 . . ?
C18X C17X C16 123.4(12) . . ?
C18X C17X H17X 118.3 . . ?
C17X C18X H18X 120.3 . . ?
C19X C18X C17X 119.4(12) . . ?
C19X C18X H18X 120.3 . . ?
C18X C19X N2X 124.3(10) . . ?
C18X C19X C20X 117.4(10) . . ?
C20X C19X N2X 118.1(9) . . ?
C19X C20X H20X 118.4 . . ?
C21X C20X C19X 123.2(11) . . ?
C21X C20X H20X 118.4 . . ?
C16 C21X H21X 127.1 . . ?
C20X C21X C16 119.7(11) . . ?
C20X C21X H21X 113.1 . . ?
C23X C22X N3X 116.9(7) . . ?
C23X C22X C27X 120.0 . . ?
C27X C22X N3X 123.1(7) . . ?
C22X C23X H23X 120.0 . . ?
C22X C23X C24X 120.0 . . ?
C24X C23X H23X 120.0 . . ?
C23X C24X H24X 120.0 . . ?
C25X C24X C23X 120.0 . . ?
C25X C24X H24X 120.0 . . ?
C24X C25X N4 114.6(8) . . ?
C26X C25X N4 125.4(8) . . ?
C26X C25X C24X 120.0 . . ?
C25X C26X H26X 120.0 . . ?
C27X C26X C25X 120.0 . . ?
C27X C26X H26X 120.0 . . ?
C22X C27X H27X 120.0 . . ?
C26X C27X C22X 120.0 . . ?
C26X C27X H27X 120.0 . . ?

_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 1.722
_oxdiff_exptl_absorpt_empirical_full_min 0.600
