# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_shelxt
_database_code_depnum_ccdc_archive 'CCDC 1916071'
loop_
_audit_author_name
_audit_author_address
'Toby Blundell'
;Nottingham Trent University
United Kingdom
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
toby.blundell@ntu.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 O6 Si, C10 H26 N4, H2 O'
_chemical_formula_sum            'C28 H40 N4 O7 Si'
_chemical_formula_weight         572.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 '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      triclinic
_space_group_IT_number           2
_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                   9.88046(17)
_cell_length_b                   11.9013(2)
_cell_length_c                   12.18161(18)
_cell_angle_alpha                77.2668(15)
_cell_angle_beta                 81.0651(14)
_cell_angle_gamma                86.7154(16)
_cell_volume                     1379.86(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8175
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.4062076867
_cell_measurement_theta_min      1.67234578297
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.98968004957
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.072: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             612
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29477
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         35.975
_diffrn_reflns_theta_min         1.679
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  DLS_I19
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7807
_reflns_number_total             12427
_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       
'DIALS 2theta refinement, DIALS 1.14.3-g2ab223656-release'
_computing_data_collection       ?
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.3-g2ab223656-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.884-g39f26010-dials-1.14 (Winter, G., 2010)
;
_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         0.616
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         12427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.066
_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)+(0.1054P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2026
_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 O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_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_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 0.74220(4) 0.68277(3) 0.69900(3) 0.02058(10) Uani 1 1 d . . . . .
O1 O 0.64889(11) 0.55998(9) 0.69298(9) 0.0235(2) Uani 1 1 d . . . . .
O2 O 0.87059(11) 0.58498(9) 0.75850(9) 0.0244(2) Uani 1 1 d . . . . .
O3 O 0.61510(10) 0.77164(9) 0.63138(8) 0.0217(2) Uani 1 1 d . . . . .
O4 O 0.84231(10) 0.68895(9) 0.56202(8) 0.0215(2) Uani 1 1 d . . . . .
O5 O 0.64167(10) 0.68526(9) 0.83469(8) 0.0220(2) Uani 1 1 d . . . . .
O6 O 0.83484(10) 0.80106(9) 0.71521(8) 0.0229(2) Uani 1 1 d . . . . .
N1 N 0.36674(13) 0.71244(11) 0.81632(10) 0.0216(2) Uani 1 1 d . . . . .
H1A H 0.450(2) 0.7019(18) 0.8141(18) 0.034(5) Uiso 1 1 d . . . . .
H1B H 0.346(2) 0.7022(16) 0.7523(17) 0.026(5) Uiso 1 1 d . . . . .
N2 N 0.35100(13) 0.55737(11) 0.67618(10) 0.0230(2) Uani 1 1 d . . . . .
H2 H 0.448(2) 0.5613(17) 0.6744(17) 0.033(5) Uiso 1 1 d . . . . .
N3 N 0.12035(13) 0.66682(11) 0.57395(11) 0.0221(2) Uani 1 1 d . . . . .
H3A H 0.016(3) 0.678(2) 0.585(2) 0.058(7) Uiso 1 1 d . . . . .
H3B H 0.139(2) 0.6782(18) 0.6376(19) 0.038(6) Uiso 1 1 d . . . . .
N4 N 0.13620(13) 0.82404(11) 0.71457(10) 0.0221(2) Uani 1 1 d . . . . .
H4 H 0.043(2) 0.8195(19) 0.7220(19) 0.042(6) Uiso 1 1 d . . . . .
C1 C 0.70809(15) 0.46040(13) 0.74076(12) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.83280(15) 0.47310(13) 0.77677(12) 0.0246(3) Uani 1 1 d . . . . .
C3 C 0.90622(17) 0.37798(14) 0.82624(14) 0.0295(3) Uani 1 1 d . . . . .
H3 H 0.991452 0.386757 0.849954 0.035 Uiso 1 1 calc R . . . .
C4 C 0.85243(18) 0.26833(14) 0.84071(14) 0.0320(4) Uani 1 1 d . . . . .
H4A H 0.901934 0.202191 0.874320 0.038 Uiso 1 1 calc R . . . .
C5 C 0.72816(18) 0.25529(14) 0.80664(13) 0.0309(3) Uani 1 1 d . . . . .
H5 H 0.692588 0.180467 0.817882 0.037 Uiso 1 1 calc R . . . .
C6 C 0.65431(17) 0.35166(14) 0.75566(13) 0.0281(3) Uani 1 1 d . . . . .
H6 H 0.569203 0.342891 0.731740 0.034 Uiso 1 1 calc R . . . .
C7 C 0.64695(14) 0.79480(12) 0.51736(11) 0.0204(2) Uani 1 1 d . . . . .
C8 C 0.77602(14) 0.74920(12) 0.47763(11) 0.0196(2) Uani 1 1 d . . . . .
C9 C 0.82379(15) 0.76477(12) 0.36262(12) 0.0226(3) Uani 1 1 d . . . . .
H9 H 0.911702 0.735645 0.336770 0.027 Uiso 1 1 calc R . . . .
C10 C 0.73999(16) 0.82439(14) 0.28477(12) 0.0268(3) Uani 1 1 d . . . . .
H10 H 0.770868 0.835440 0.205382 0.032 Uiso 1 1 calc R . . . .
C11 C 0.61190(16) 0.86733(14) 0.32349(12) 0.0262(3) Uani 1 1 d . . . . .
H11 H 0.555084 0.906056 0.270073 0.031 Uiso 1 1 calc R . . . .
C12 C 0.56535(15) 0.85434(13) 0.44017(12) 0.0239(3) Uani 1 1 d . . . . .
H12 H 0.478872 0.886018 0.465904 0.029 Uiso 1 1 calc R . . . .
C13 C 0.67283(15) 0.77549(13) 0.87686(11) 0.0220(3) Uani 1 1 d . . . . .
C14 C 0.78083(15) 0.84126(13) 0.80895(11) 0.0221(3) Uani 1 1 d . . . . .
C15 C 0.82446(16) 0.93609(13) 0.84083(13) 0.0258(3) Uani 1 1 d . . . . .
H15 H 0.897721 0.980771 0.795467 0.031 Uiso 1 1 calc R . . . .
C16 C 0.75781(18) 0.96481(14) 0.94197(13) 0.0285(3) Uani 1 1 d . . . . .
H16 H 0.787074 1.029342 0.965394 0.034 Uiso 1 1 calc R . . . .
C17 C 0.65058(17) 0.90085(14) 1.00780(12) 0.0288(3) Uani 1 1 d . . . . .
H17 H 0.606058 0.922580 1.075181 0.035 Uiso 1 1 calc R . . . .
C18 C 0.60661(16) 0.80392(14) 0.97616(12) 0.0253(3) Uani 1 1 d . . . . .
H18 H 0.533489 0.759156 1.021643 0.030 Uiso 1 1 calc R . . . .
C19 C 0.30343(16) 0.61839(13) 0.91016(13) 0.0265(3) Uani 1 1 d . . . . .
H19A H 0.202314 0.625831 0.917053 0.032 Uiso 1 1 calc R . . . .
H19B H 0.330621 0.625357 0.983203 0.032 Uiso 1 1 calc R . . . .
C20 C 0.35004(17) 0.50144(14) 0.88549(13) 0.0274(3) Uani 1 1 d . . . . .
H20A H 0.318344 0.440872 0.953104 0.033 Uiso 1 1 calc R . . . .
H20B H 0.451468 0.497517 0.872558 0.033 Uiso 1 1 calc R . . . .
C21 C 0.29691(17) 0.47629(14) 0.78221(14) 0.0294(3) Uani 1 1 d . . . . .
H21A H 0.324182 0.396582 0.775043 0.035 Uiso 1 1 calc R . . . .
H21B H 0.195539 0.481943 0.793797 0.035 Uiso 1 1 calc R . . . .
C22 C 0.31936(15) 0.52702(14) 0.57256(13) 0.0263(3) Uani 1 1 d . . . . .
H22A H 0.342998 0.444615 0.575028 0.032 Uiso 1 1 calc R . . . .
H22B H 0.376266 0.573061 0.505429 0.032 Uiso 1 1 calc R . . . .
C23 C 0.16829(15) 0.54884(13) 0.55982(14) 0.0257(3) Uani 1 1 d . . . . .
H23A H 0.154319 0.539408 0.483647 0.031 Uiso 1 1 calc R . . . .
H23B H 0.112651 0.490951 0.617450 0.031 Uiso 1 1 calc R . . . .
C24 C 0.18185(16) 0.76372(13) 0.48324(12) 0.0258(3) Uani 1 1 d . . . . .
H24A H 0.159388 0.756415 0.408740 0.031 Uiso 1 1 calc R . . . .
H24B H 0.282827 0.759601 0.479095 0.031 Uiso 1 1 calc R . . . .
C25 C 0.12786(16) 0.87954(13) 0.50766(13) 0.0263(3) Uani 1 1 d . . . . .
H25A H 0.026463 0.878808 0.521188 0.032 Uiso 1 1 calc R . . . .
H25B H 0.155685 0.940515 0.439360 0.032 Uiso 1 1 calc R . . . .
C26 C 0.17780(16) 0.91057(13) 0.60971(13) 0.0250(3) Uani 1 1 d . . . . .
H26A H 0.278932 0.915313 0.595572 0.030 Uiso 1 1 calc R . . . .
H26B H 0.139228 0.987049 0.619208 0.030 Uiso 1 1 calc R . . . .
C27 C 0.17143(15) 0.85480(14) 0.81668(12) 0.0247(3) Uani 1 1 d . . . . .
H27A H 0.115625 0.809519 0.884950 0.030 Uiso 1 1 calc R . . . .
H27B H 0.149267 0.937461 0.813965 0.030 Uiso 1 1 calc R . . . .
C28 C 0.32268(16) 0.83169(13) 0.82611(13) 0.0249(3) Uani 1 1 d . . . . .
H28A H 0.377815 0.887051 0.765312 0.030 Uiso 1 1 calc R . . . .
H28B H 0.340325 0.844258 0.900262 0.030 Uiso 1 1 calc R . . . .
O7 O 0.9570(2) 0.6160(3) 0.95023(18) 0.0906(7) Uani 1 1 d . . . . .
H7A H 0.923962 0.660063 1.004547 0.136 Uiso 1 1 d G . . . .
H7B H 0.901451 0.615870 0.909819 0.136 Uiso 1 1 d G . . . .


_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 1.7927(11) . ?
Si1 O2 1.7983(11) . ?
Si1 O3 1.7775(11) . ?
Si1 O4 1.7916(10) . ?
Si1 O5 1.7966(10) . ?
Si1 O6 1.7847(11) . ?
O1 C1 1.3445(18) . ?
O2 C2 1.3647(19) . ?
O3 C7 1.3451(16) . ?
O4 C8 1.3528(17) . ?
O5 C13 1.3572(18) . ?
O6 C14 1.3565(17) . ?
N1 H1A 0.82(2) . ?
N1 H1B 0.87(2) . ?
N1 C19 1.4984(19) . ?
N1 C28 1.4851(19) . ?
N2 H2 0.96(2) . ?
N2 C21 1.477(2) . ?
N2 C22 1.469(2) . ?
N3 H3A 1.02(3) . ?
N3 H3B 0.86(2) . ?
N3 C23 1.493(2) . ?
N3 C24 1.4934(19) . ?
N4 H4 0.92(2) . ?
N4 C26 1.472(2) . ?
N4 C27 1.4671(18) . ?
C1 C2 1.397(2) . ?
C1 C6 1.391(2) . ?
C2 C3 1.383(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(2) . ?
C4 H4A 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.4142(19) . ?
C7 C12 1.383(2) . ?
C8 C9 1.3821(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(2) . ?
C13 C18 1.3837(19) . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(2) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.519(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.529(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O7 H7A 0.9410 . ?
O7 H7B 0.7927 . ?

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 O2 88.21(5) . . ?
O1 Si1 O5 88.67(5) . . ?
O3 Si1 O1 88.16(5) . . ?
O3 Si1 O2 174.94(5) . . ?
O3 Si1 O4 88.89(5) . . ?
O3 Si1 O5 89.30(5) . . ?
O3 Si1 O6 94.23(5) . . ?
O4 Si1 O1 93.92(5) . . ?
O4 Si1 O2 87.84(5) . . ?
O4 Si1 O5 176.78(5) . . ?
O5 Si1 O2 94.14(5) . . ?
O6 Si1 O1 176.06(5) . . ?
O6 Si1 O2 89.58(5) . . ?
O6 Si1 O4 89.25(5) . . ?
O6 Si1 O5 88.23(5) . . ?
C1 O1 Si1 112.06(10) . . ?
C2 O2 Si1 111.45(10) . . ?
C7 O3 Si1 112.02(9) . . ?
C8 O4 Si1 111.53(8) . . ?
C13 O5 Si1 111.89(9) . . ?
C14 O6 Si1 112.17(9) . . ?
H1A N1 H1B 107.4(19) . . ?
C19 N1 H1A 105.5(15) . . ?
C19 N1 H1B 108.2(13) . . ?
C28 N1 H1A 112.4(15) . . ?
C28 N1 H1B 107.4(12) . . ?
C28 N1 C19 115.66(11) . . ?
C21 N2 H2 107.6(12) . . ?
C22 N2 H2 111.1(12) . . ?
C22 N2 C21 113.90(12) . . ?
H3A N3 H3B 100(2) . . ?
C23 N3 H3A 114.1(14) . . ?
C23 N3 H3B 110.1(15) . . ?
C24 N3 H3A 108.9(14) . . ?
C24 N3 H3B 106.6(14) . . ?
C24 N3 C23 115.44(12) . . ?
C26 N4 H4 106.4(14) . . ?
C27 N4 H4 108.6(14) . . ?
C27 N4 C26 113.18(12) . . ?
O1 C1 C2 114.35(13) . . ?
O1 C1 C6 125.13(15) . . ?
C6 C1 C2 120.53(14) . . ?
O2 C2 C1 113.66(13) . . ?
O2 C2 C3 125.55(15) . . ?
C3 C2 C1 120.79(15) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.70(16) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 C3 120.79(15) . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.49(15) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.70(16) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
O3 C7 C8 113.95(12) . . ?
O3 C7 C12 126.31(13) . . ?
C12 C7 C8 119.72(12) . . ?
O4 C8 C7 113.47(11) . . ?
O4 C8 C9 125.29(13) . . ?
C9 C8 C7 121.22(13) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.75(13) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.17(13) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.96(14) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 119.14(14) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
O5 C13 C14 113.57(12) . . ?
O5 C13 C18 125.08(14) . . ?
C18 C13 C14 121.36(14) . . ?
O6 C14 C13 113.74(13) . . ?
O6 C14 C15 125.91(14) . . ?
C15 C14 C13 120.34(13) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.41(15) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.11(15) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.65(14) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 118.12(14) . . ?
C13 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
N1 C19 H19A 109.6 . . ?
N1 C19 H19B 109.6 . . ?
N1 C19 C20 110.07(12) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C19 C20 C21 113.53(13) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
N2 C21 C20 111.73(13) . . ?
N2 C21 H21A 109.3 . . ?
N2 C21 H21B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
N2 C22 H22A 109.2 . . ?
N2 C22 H22B 109.2 . . ?
N2 C22 C23 111.87(12) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
N3 C23 C22 111.93(12) . . ?
N3 C23 H23A 109.2 . . ?
N3 C23 H23B 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 C25 110.83(12) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C24 C25 C26 114.47(13) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
N4 C26 C25 111.02(12) . . ?
N4 C26 H26A 109.4 . . ?
N4 C26 H26B 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N4 C27 H27A 109.3 . . ?
N4 C27 H27B 109.3 . . ?
N4 C27 C28 111.47(12) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
N1 C28 C27 112.10(12) . . ?
N1 C28 H28A 109.2 . . ?
N1 C28 H28B 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
H7A O7 H7B 109.8 . . ?

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 O1 C1 C2 -4.39(15) . . . . ?
Si1 O1 C1 C6 175.38(11) . . . . ?
Si1 O2 C2 C1 2.75(15) . . . . ?
Si1 O2 C2 C3 -176.96(12) . . . . ?
Si1 O3 C7 C8 -3.24(15) . . . . ?
Si1 O3 C7 C12 175.07(12) . . . . ?
Si1 O4 C8 C7 1.55(15) . . . . ?
Si1 O4 C8 C9 -176.93(11) . . . . ?
Si1 O5 C13 C14 -3.61(15) . . . . ?
Si1 O5 C13 C18 175.80(12) . . . . ?
Si1 O6 C14 C13 5.18(15) . . . . ?
Si1 O6 C14 C15 -175.94(12) . . . . ?
O1 Si1 O2 C2 -4.23(9) . . . . ?
O1 Si1 O3 C7 -90.58(9) . . . . ?
O1 Si1 O4 C8 85.32(10) . . . . ?
O1 Si1 O5 C13 -177.11(9) . . . . ?
O1 C1 C2 O2 1.07(17) . . . . ?
O1 C1 C2 C3 -179.21(13) . . . . ?
O1 C1 C6 C5 179.77(13) . . . . ?
O2 Si1 O1 C1 4.85(9) . . . . ?
O2 Si1 O4 C8 173.38(9) . . . . ?
O2 Si1 O5 C13 94.78(10) . . . . ?
O2 Si1 O6 C14 -100.05(10) . . . . ?
O2 C2 C3 C4 179.04(13) . . . . ?
O3 Si1 O1 C1 -178.68(9) . . . . ?
O3 Si1 O4 C8 -2.76(10) . . . . ?
O3 Si1 O5 C13 -88.93(10) . . . . ?
O3 Si1 O6 C14 83.27(10) . . . . ?
O3 C7 C8 O4 1.10(17) . . . . ?
O3 C7 C8 C9 179.65(13) . . . . ?
O3 C7 C12 C11 -177.58(14) . . . . ?
O4 Si1 O1 C1 92.56(9) . . . . ?
O4 Si1 O2 C2 -98.22(9) . . . . ?
O4 Si1 O3 C7 3.38(9) . . . . ?
O4 Si1 O6 C14 172.11(9) . . . . ?
O4 C8 C9 C10 176.63(13) . . . . ?
O5 Si1 O1 C1 -89.34(9) . . . . ?
O5 Si1 O2 C2 84.32(9) . . . . ?
O5 Si1 O3 C7 -179.28(9) . . . . ?
O5 Si1 O6 C14 -5.89(10) . . . . ?
O5 C13 C14 O6 -1.00(18) . . . . ?
O5 C13 C14 C15 -179.95(13) . . . . ?
O5 C13 C18 C17 -179.50(13) . . . . ?
O6 Si1 O2 C2 172.51(9) . . . . ?
O6 Si1 O3 C7 92.55(9) . . . . ?
O6 Si1 O4 C8 -97.00(9) . . . . ?
O6 Si1 O5 C13 5.32(10) . . . . ?
O6 C14 C15 C16 -179.10(13) . . . . ?
N1 C19 C20 C21 -66.70(17) . . . . ?
N2 C22 C23 N3 49.89(18) . . . . ?
N3 C24 C25 C26 69.50(17) . . . . ?
N4 C27 C28 N1 -51.99(17) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C6 C1 C2 O2 -178.71(12) . . . . ?
C6 C1 C2 C3 1.0(2) . . . . ?
C7 C8 C9 C10 -1.7(2) . . . . ?
C8 C7 C12 C11 0.6(2) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C9 C10 C11 C12 1.4(2) . . . . ?
C10 C11 C12 C7 -2.0(2) . . . . ?
C12 C7 C8 O4 -177.34(13) . . . . ?
C12 C7 C8 C9 1.2(2) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C13 C18 C17 -0.1(2) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 C18 1.0(2) . . . . ?
C16 C17 C18 C13 -0.7(2) . . . . ?
C18 C13 C14 O6 179.57(13) . . . . ?
C18 C13 C14 C15 0.6(2) . . . . ?
C19 N1 C28 C27 -65.27(17) . . . . ?
C19 C20 C21 N2 63.83(17) . . . . ?
C21 N2 C22 C23 72.29(17) . . . . ?
C22 N2 C21 C20 171.64(13) . . . . ?
C23 N3 C24 C25 -178.85(12) . . . . ?
C24 N3 C23 C22 66.79(17) . . . . ?
C24 C25 C26 N4 -59.78(17) . . . . ?
C26 N4 C27 C28 -77.86(16) . . . . ?
C27 N4 C26 C25 -175.10(12) . . . . ?
C28 N1 C19 C20 176.27(13) . . . . ?

_olex2_submission_original_sample_id SATSTC
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PUBL004_GLOBAL              
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PROBLEM: The contact author's name and address are missing,
RESPONSE: ...
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_vrf_PUBL005_GLOBAL              
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PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
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_vrf_PUBL006_GLOBAL              
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PROBLEM: _publ_requested_journal is missing
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_vrf_PUBL008_GLOBAL              
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PROBLEM: _publ_section_title is missing. Title of paper.
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_vrf_PUBL009_GLOBAL              
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PROBLEM: _publ_author_name is missing. List of author(s) name(s).
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_vrf_PUBL010_GLOBAL              
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_vrf_PUBL012_GLOBAL              
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_vrf_EXPT009_shelxt              
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PROBLEM: No crystal dimensions have been given.
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_vrf_PLAT420_shelxt              
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PROBLEM: D-H Without Acceptor       O7       --H7A      .     Please Check 
RESPONSE: This is due to a solvent water molecule
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# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
