# 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 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_2
_database_code_depnum_ccdc_archive 'CCDC 1506209'
_audit_update_record             
;
2016-09-25 deposited with the CCDC.
2018-03-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H39 N5 O4 Si'
_chemical_formula_sum            'C27 H39 N5 O4 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         525.72

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.995(4)
_cell_length_b                   10.477(5)
_cell_length_c                   12.640(6)
_cell_angle_alpha                77.854(6)
_cell_angle_beta                 86.226(6)
_cell_angle_gamma                86.282(6)
_cell_volume                     1160.4(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2686
_cell_measurement_theta_min      2.2722
_cell_measurement_theta_max      23.3909
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564

_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'


_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            12487
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_full        25.21
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_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.
;

_reflns_number_total             4156
_reflns_number_gt                2435
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1888
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_number_reflns         4156
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+1.3469P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0068(18)

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker)'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1 0.69814(13) 0.94213(12) 0.22457(9) 0.0448(4) Uani d . 1 . .
O O1 0.7441(3) 0.9077(3) 0.3432(2) 0.0521(8) Uani d . 1 . .
O O2 0.8161(3) 0.9979(3) 0.1369(2) 0.0531(8) Uani d . 1 . .
O O3 0.5332(3) 0.9846(3) 0.2051(2) 0.0524(8) Uani d . 1 . .
O O4 0.3938(4) 0.6351(3) 0.0077(3) 0.0774(11) Uani d . 1 . .
N N1 0.6980(4) 1.1332(3) 0.2539(3) 0.0501(9) Uani d . 1 . .
N N2 0.5292(4) 0.5847(3) 0.1389(3) 0.0487(9) Uani d . 1 . .
H H2 0.5367 0.546 0.2056 0.058 Uiso calc R 1 . .
N N3 0.4138(4) 0.4496(3) 0.3126(3) 0.0447(8) Uani d . 1 . .
N N4 0.4067(4) 0.3784(3) 0.3987(3) 0.0474(9) Uani d . 1 . .
N N5 0.8708(5) 0.2743(4) 0.6317(3) 0.0641(11) Uani d . 1 . .
C C1 0.3288(5) 1.1206(5) 0.1877(4) 0.0783(16) Uani d . 1 . .
H H1B 0.2895 1.0709 0.1412 0.117 Uiso calc R 1 . .
H H1C 0.2947 1.2106 0.1667 0.117 Uiso calc R 1 . .
H H1A 0.2953 1.087 0.2613 0.117 Uiso calc R 1 . .
C C2 0.4852(6) 1.1109(5) 0.1786(5) 0.0766(15) Uani d . 1 . .
H H2A 0.5162 1.1437 0.1024 0.092 Uiso calc R 1 . .
C C3 0.5545(5) 1.1811(5) 0.2397(4) 0.0646(13) Uani d . 1 . .
H H3B 0.5537 1.2725 0.2035 0.077 Uiso calc R 1 . .
H H3A 0.5011 1.1751 0.3097 0.077 Uiso calc R 1 . .
C C4 0.7990(6) 1.1930(5) 0.1768(4) 0.0651(13) Uani d . 1 . .
H H4B 0.7538 1.2745 0.1378 0.078 Uiso calc R 1 . .
H H4A 0.8843 1.2137 0.212 0.078 Uiso calc R 1 . .
C C5 0.8443(10) 1.1202(6) 0.1082(7) 0.142(4) Uani d . 1 . .
H H5 0.7659 1.1474 0.0566 0.171 Uiso calc R 1 . .
C C6 0.9633(6) 1.1497(5) 0.0385(5) 0.0899(19) Uani d . 1 . .
H H6B 1.0511 1.1035 0.0692 0.135 Uiso calc R 1 . .
H H6C 0.9761 1.2421 0.0251 0.135 Uiso calc R 1 . .
H H6A 0.9473 1.1246 -0.0285 0.135 Uiso calc R 1 . .
C C7 0.7427(7) 1.1131(5) 0.3576(4) 0.0757(16) Uani d . 1 . .
H H7B 0.8373 1.1526 0.3571 0.091 Uiso calc R 1 . .
H H7A 0.6701 1.156 0.4005 0.091 Uiso calc R 1 . .
C C8 0.7570(12) 0.9914(6) 0.4020(5) 0.154(4) Uani d . 1 . .
H H8 0.651 0.989 0.4254 0.185 Uiso calc R 1 . .
C C9 0.7980(7) 0.9453(5) 0.5037(4) 0.0878(18) Uani d . 1 . .
H H9B 0.7259 0.8863 0.542 0.132 Uiso calc R 1 . .
H H9C 0.8034 1.0167 0.5398 0.132 Uiso calc R 1 . .
H H9A 0.8939 0.8998 0.5021 0.132 Uiso calc R 1 . .
C C10 0.6968(5) 0.7825(4) 0.2030(3) 0.0457(10) Uani d . 1 . .
H H10A 0.7943 0.7396 0.2176 0.055 Uiso calc R 1 . .
H H10B 0.6249 0.7351 0.2547 0.055 Uiso calc R 1 . .
C C11 0.6614(5) 0.7736(4) 0.0968(3) 0.0489(11) Uani d . 1 . .
H H11B 0.5674 0.8221 0.0798 0.059 Uiso calc R 1 . .
H H11A 0.7378 0.8147 0.0454 0.059 Uiso calc R 1 . .
C C12 0.6499(5) 0.6433(4) 0.0835(4) 0.0547(12) Uani d . 1 . .
H H12B 0.6439 0.644 0.007 0.066 Uiso calc R 1 . .
H H12A 0.7396 0.5922 0.108 0.066 Uiso calc R 1 . .
C C13 0.4082(5) 0.5853(4) 0.0964(4) 0.0520(11) Uani d . 1 . .
C C14 0.2899(5) 0.5222(4) 0.1590(3) 0.0469(10) Uiso d . 1 . .
C C15 0.1679(5) 0.5283(5) 0.1069(4) 0.0633(13) Uiso d . 1 . .
H H13 0.166 0.5725 0.035 0.076 Uiso calc R 1 . .
C C16 0.0507(6) 0.4737(5) 0.1542(4) 0.0723(14) Uiso d . 1 . .
H H14 -0.0346 0.4782 0.1156 0.087 Uiso calc R 1 . .
C C17 0.0489(6) 0.4139(5) 0.2525(4) 0.0736(15) Uiso d . 1 . .
H H15 -0.0371 0.3755 0.2861 0.088 Uiso calc R 1 . .
C C18 0.1690(5) 0.4070(5) 0.3053(4) 0.0632(13) Uiso d . 1 . .
H H16 0.1687 0.3635 0.3775 0.076 Uiso calc R 1 . .
C C19 0.2891(5) 0.4597(4) 0.2590(3) 0.0465(10) Uiso d . 1 . .
C C20 0.5270(4) 0.3628(4) 0.4530(3) 0.0438(10) Uiso d . 1 . .
C C21 0.5183(5) 0.2774(4) 0.5445(4) 0.0532(11) Uiso d . 1 . .
H H17 0.4295 0.2367 0.567 0.064 Uiso calc R 1 . .
C C22 0.6313(5) 0.2491(4) 0.6039(4) 0.0533(11) Uiso d . 1 . .
H H18 0.6227 0.1881 0.6688 0.064 Uiso calc R 1 . .
C C23 0.7562(5) 0.3034(4) 0.5755(3) 0.0478(11) Uiso d . 1 . .
C C24 0.7620(5) 0.3929(4) 0.4838(3) 0.0516(11) Uiso d . 1 . .
H H19 0.8493 0.4364 0.462 0.062 Uiso calc R 1 . .
C C25 0.6490(4) 0.4199(4) 0.4251(3) 0.0476(11) Uiso d . 1 . .
H H20 0.6558 0.4824 0.3609 0.057 Uiso calc R 1 . .
C C26 1.0030(6) 0.3285(5) 0.6004(5) 0.0777(16) Uani d . 1 . .
H H22B 1.0276 0.3253 0.526 0.117 Uiso calc R 1 . .
H H22A 1.0793 0.281 0.6448 0.117 Uiso calc R 1 . .
H H22C 0.9962 0.4179 0.6083 0.117 Uiso calc R 1 . .
C C27 0.8619(6) 0.1940(5) 0.7312(4) 0.0834(17) Uani d . 1 . .
H H21A 0.7834 0.2266 0.7752 0.125 Uiso calc R 1 . .
H H21C 0.955 0.1909 0.765 0.125 Uiso calc R 1 . .
H H21B 0.8411 0.1077 0.7238 0.125 Uiso calc R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 O2 . 1.533(3) ?
Si1 O3 . 1.541(3) ?
Si1 O1 . 1.544(3) ?
Si1 C10 . 1.751(4) ?
Si1 N1 . 2.111(4) ?
O1 C8 . 1.278(6) ?
O2 C5 . 1.293(6) ?
O3 C2 . 1.345(6) ?
O4 C13 . 1.144(5) ?
N1 C3 . 1.363(5) ?
N1 C7 . 1.366(5) ?
N1 C4 . 1.367(6) ?
N2 C13 . 1.245(5) ?
N2 C12 . 1.361(5) ?
N2 H2 . 0.86 ?
N3 N4 . 1.184(4) ?
N3 C19 . 1.336(5) ?
N4 C20 . 1.302(5) ?
N5 C23 . 1.275(5) ?
N5 C26 . 1.351(6) ?
N5 C27 . 1.359(6) ?
C1 C2 . 1.402(6) ?
C1 H1B . 0.96 ?
C1 H1C . 0.96 ?
C1 H1A . 0.96 ?
C2 C3 . 1.374(7) ?
C2 H2A . 0.98 ?
C3 H3B . 0.97 ?
C3 H3A . 0.97 ?
C4 C5 . 1.300(7) ?
C4 H4B . 0.97 ?
C4 H4A . 0.97 ?
C5 C6 . 1.350(7) ?
C5 H5 . 0.98 ?
C6 H6B . 0.96 ?
C6 H6C . 0.96 ?
C6 H6A . 0.96 ?
C7 C8 . 1.282(7) ?
C7 H7B . 0.97 ?
C7 H7A . 0.97 ?
C8 C9 . 1.341(7) ?
C8 H8 . 0.98 ?
C9 H9B . 0.96 ?
C9 H9C . 0.96 ?
C9 H9A . 0.96 ?
C10 C11 . 1.423(5) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 C12 . 1.421(6) ?
C11 H11B . 0.97 ?
C11 H11A . 0.97 ?
C12 H12B . 0.97 ?
C12 H12A . 0.97 ?
C13 C14 . 1.398(6) ?
C14 C19 . 1.295(6) ?
C14 C15 . 1.309(6) ?
C15 C16 . 1.283(6) ?
C15 H13 . 0.93 ?
C16 C17 . 1.268(7) ?
C16 H14 . 0.93 ?
C17 C18 . 1.297(6) ?
C17 H15 . 0.93 ?
C18 C19 . 1.294(6) ?
C18 H16 . 0.93 ?
C20 C25 . 1.278(5) ?
C20 C21 . 1.306(5) ?
C21 C22 . 1.285(6) ?
C21 H17 . 0.93 ?
C22 C23 . 1.287(6) ?
C22 H18 . 0.93 ?
C23 C24 . 1.329(6) ?
C24 C25 . 1.280(5) ?
C24 H19 . 0.93 ?
C25 H20 . 0.93 ?
C26 H22B . 0.96 ?
C26 H22A . 0.96 ?
C26 H22C . 0.96 ?
C27 H21A . 0.96 ?
C27 H21C . 0.96 ?
C27 H21B . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Si1 O3 . . 118.04(17) ?
O2 Si1 O1 . . 117.70(18) ?
O3 Si1 O1 . . 117.25(17) ?
O2 Si1 C10 . . 99.98(18) ?
O3 Si1 C10 . . 98.74(18) ?
O1 Si1 C10 . . 97.89(17) ?
O2 Si1 N1 . . 81.11(15) ?
O3 Si1 N1 . . 81.09(15) ?
O1 Si1 N1 . . 81.18(15) ?
C10 Si1 N1 . . 178.82(18) ?
C8 O1 Si1 . . 124.5(3) ?
C5 O2 Si1 . . 124.8(3) ?
C2 O3 Si1 . . 122.4(3) ?
C3 N1 C7 . . 115.4(4) ?
C3 N1 C4 . . 114.1(4) ?
C7 N1 C4 . . 114.4(4) ?
C3 N1 Si1 . . 104.2(3) ?
C7 N1 Si1 . . 103.2(3) ?
C4 N1 Si1 . . 103.5(3) ?
C13 N2 C12 . . 122.2(4) ?
C13 N2 H2 . . 118.9 ?
C12 N2 H2 . . 118.9 ?
N4 N3 C19 . . 113.8(4) ?
N3 N4 C20 . . 116.1(4) ?
C23 N5 C26 . . 122.5(4) ?
C23 N5 C27 . . 120.8(5) ?
C26 N5 C27 . . 116.5(4) ?
C2 C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C2 C1 H1A . . 109.5 ?
H1B C1 H1A . . 109.5 ?
H1C C1 H1A . . 109.5 ?
O3 C2 C3 . . 109.1(4) ?
O3 C2 C1 . . 109.6(5) ?
C3 C2 C1 . . 114.8(5) ?
O3 C2 H2A . . 107.7 ?
C3 C2 H2A . . 107.7 ?
C1 C2 H2A . . 107.7 ?
N1 C3 C2 . . 109.7(4) ?
N1 C3 H3B . . 109.7 ?
C2 C3 H3B . . 109.7 ?
N1 C3 H3A . . 109.7 ?
C2 C3 H3A . . 109.7 ?
H3B C3 H3A . . 108.2 ?
C5 C4 N1 . . 112.2(5) ?
C5 C4 H4B . . 109.2 ?
N1 C4 H4B . . 109.2 ?
C5 C4 H4A . . 109.2 ?
N1 C4 H4A . . 109.2 ?
H4B C4 H4A . . 107.9 ?
O2 C5 C4 . . 116.1(5) ?
O2 C5 C6 . . 116.5(5) ?
C4 C5 C6 . . 121.6(6) ?
O2 C5 H5 . . 98.1 ?
C4 C5 H5 . . 98.1 ?
C6 C5 H5 . . 98.1 ?
C5 C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C6 H6A . . 109.5 ?
H6B C6 H6A . . 109.5 ?
H6C C6 H6A . . 109.5 ?
C8 C7 N1 . . 112.5(5) ?
C8 C7 H7B . . 109.1 ?
N1 C7 H7B . . 109.1 ?
C8 C7 H7A . . 109.1 ?
N1 C7 H7A . . 109.1 ?
H7B C7 H7A . . 107.8 ?
O1 C8 C7 . . 118.1(5) ?
O1 C8 C9 . . 117.1(5) ?
C7 C8 C9 . . 124.5(5) ?
O1 C8 H8 . . 91.8 ?
C7 C8 H8 . . 91.8 ?
C9 C8 H8 . . 91.8 ?
C8 C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C9 H9A . . 109.5 ?
H9B C9 H9A . . 109.5 ?
H9C C9 H9A . . 109.5 ?
C11 C10 Si1 . . 114.8(3) ?
C11 C10 H10A . . 108.6 ?
Si1 C10 H10A . . 108.6 ?
C11 C10 H10B . . 108.6 ?
Si1 C10 H10B . . 108.6 ?
H10A C10 H10B . . 107.5 ?
C12 C11 C10 . . 113.8(4) ?
C12 C11 H11B . . 108.8 ?
C10 C11 H11B . . 108.8 ?
C12 C11 H11A . . 108.8 ?
C10 C11 H11A . . 108.8 ?
H11B C11 H11A . . 107.7 ?
N2 C12 C11 . . 113.2(4) ?
N2 C12 H12B . . 108.9 ?
C11 C12 H12B . . 108.9 ?
N2 C12 H12A . . 108.9 ?
C11 C12 H12A . . 108.9 ?
H12B C12 H12A . . 107.8 ?
O4 C13 N2 . . 121.0(5) ?
O4 C13 C14 . . 120.5(4) ?
N2 C13 C14 . . 118.5(4) ?
C19 C14 C15 . . 118.3(4) ?
C19 C14 C13 . . 127.9(4) ?
C15 C14 C13 . . 113.8(4) ?
C16 C15 C14 . . 120.5(5) ?
C16 C15 H13 . . 119.7 ?
C14 C15 H13 . . 119.7 ?
C17 C16 C15 . . 121.4(6) ?
C17 C16 H14 . . 119.3 ?
C15 C16 H14 . . 119.3 ?
C16 C17 C18 . . 118.9(6) ?
C16 C17 H15 . . 120.6 ?
C18 C17 H15 . . 120.6 ?
C19 C18 C17 . . 120.9(5) ?
C19 C18 H16 . . 119.6 ?
C17 C18 H16 . . 119.6 ?
C18 C19 C14 . . 120.0(4) ?
C18 C19 N3 . . 120.9(4) ?
C14 C19 N3 . . 119.1(4) ?
C25 C20 N4 . . 126.9(4) ?
C25 C20 C21 . . 118.6(4) ?
N4 C20 C21 . . 114.5(4) ?
C22 C21 C20 . . 120.7(5) ?
C22 C21 H17 . . 119.7 ?
C20 C21 H17 . . 119.7 ?
C21 C22 C23 . . 121.5(5) ?
C21 C22 H18 . . 119.3 ?
C23 C22 H18 . . 119.3 ?
N5 C23 C22 . . 122.5(4) ?
N5 C23 C24 . . 120.3(4) ?
C22 C23 C24 . . 117.2(4) ?
C25 C24 C23 . . 120.8(4) ?
C25 C24 H19 . . 119.6 ?
C23 C24 H19 . . 119.6 ?
C20 C25 C24 . . 121.2(4) ?
C20 C25 H20 . . 119.4 ?
C24 C25 H20 . . 119.4 ?
N5 C26 H22B . . 109.5 ?
N5 C26 H22A . . 109.5 ?
H22B C26 H22A . . 109.5 ?
N5 C26 H22C . . 109.5 ?
H22B C26 H22C . . 109.5 ?
H22A C26 H22C . . 109.5 ?
N5 C27 H21A . . 109.5 ?
N5 C27 H21C . . 109.5 ?
H21A C27 H21C . . 109.5 ?
N5 C27 H21B . . 109.5 ?
H21A C27 H21B . . 109.5 ?
H21C C27 H21B . . 109.5 ?

#

_vrf_PLAT201_2                   
;
PROBLEM:  Isotropic non-H Atoms in Main Residue(s)
RESPONSE: In order to get reasonable geometrical parameters and thermal motions
with converged refinement, these atoms were refined isotropically.
;
_vrf_PLAT_334_2                  
;
PROBLEM:  Small Average Benzene C-C Dist
RESPONSE: This could not be fixed after numerous attempts with different 
available options. However, no disorder was found.
;
_vrf_PLAT_360_2                  
;
PROBLEM:   Short C(sp3)-C(sp3) Bond
RESPONSE: This could not be fixed after numerous attempts with different 
available options. However, no disorder was found.
;
_vrf_PLAT_410_2                  
; 
PROBLEM: Short Intra H...H Contact
RESPONSE: This contact is very close to what is allowed by the IUCr and the 
relevant geometrical parameters are correct.
;
_vrf_PLAT_412_2                  
; 
PROBLEM: Short Intra XH3 .. XHn 
RESPONSE: This contact is very close to what is allowed by the IUCr and the 
relevant geometrical parameters are correct.
;
