# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_AAGF_204
_database_code_depnum_ccdc_archive 'CCDC 1862759'
loop_
_audit_author_name
_audit_author_address
'Alessandra Aparecida de Godoy Fernandes'
;University of Campinas
Brazil
;
#Added by publCIF



_audit_update_record             
;
2018-08-19 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_publcif_datablock.id            {7d32ebad-76e1-4e74-9721-b1671f147320}

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H27 N O6'
_chemical_formula_sum            'C22 H27 N O6'
_chemical_formula_weight         401.44

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.8122(6)
_cell_length_b                   5.9942(2)
_cell_length_c                   21.1564(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.4210(10)
_cell_angle_gamma                90
_cell_volume                     2073.83(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    120
_cell_measurement_theta_min      10.52
_cell_measurement_theta_max      37.91

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    0.770
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            13340
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.823
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_full        66.593
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3614
_reflns_number_gt                3493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+1.0891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3614
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.13704(7) 0.7517(2) 0.08191(6) 0.0411(3) Uani 1 1 d . . . . .
O2 O 0.47501(6) 0.3878(2) 0.24506(5) 0.0329(3) Uani 1 1 d . . . . .
O3 O 0.50085(7) 0.6690(2) 0.10608(6) 0.0393(3) Uani 1 1 d . . . . .
O4 O 0.47782(7) 0.2429(2) 0.01942(6) 0.0318(3) Uani 1 1 d . . . . .
H4A H 0.4777(13) 0.263(4) -0.0216(12) 0.048 Uiso 1 1 d . U . . .
O5 O 0.11928(9) -0.3577(2) -0.09182(9) 0.0620(5) Uani 1 1 d . . . . .
O6 O 0.04739(7) -0.0870(2) -0.06856(7) 0.0498(4) Uani 1 1 d . . . . .
N1 N 0.11292(9) -0.1710(3) -0.07048(7) 0.0380(4) Uani 1 1 d . . . . .
C1 C 0.06514(10) 0.6185(4) 0.07599(10) 0.0473(5) Uani 1 1 d . . . . .
H1A H 0.0216 0.6808 0.0431 0.071 Uiso 1 1 calc R U . . .
H1B H 0.0494 0.6163 0.1168 0.071 Uiso 1 1 calc R U . . .
H1C H 0.0761 0.4691 0.0641 0.071 Uiso 1 1 calc R U . . .
C2 C 0.20484(9) 0.6908(3) 0.12809(7) 0.0285(4) Uani 1 1 d . . . . .
C3 C 0.26940(9) 0.8429(3) 0.13931(7) 0.0294(4) Uani 1 1 d . . . . .
H3 H 0.2652 0.9741 0.1153 0.035 Uiso 1 1 calc R U . . .
C4 C 0.33966(9) 0.7980(3) 0.18623(7) 0.0280(3) Uani 1 1 d . . . . .
H4 H 0.3823 0.9008 0.1940 0.034 Uiso 1 1 calc R U . . .
C5 C 0.34758(9) 0.6004(3) 0.22210(7) 0.0274(3) Uani 1 1 d . . . . .
C6 C 0.28288(9) 0.4501(3) 0.20948(7) 0.0287(3) Uani 1 1 d . . . . .
H6 H 0.2875 0.3174 0.2328 0.034 Uiso 1 1 calc R U . . .
C7 C 0.21171(9) 0.4933(3) 0.16304(8) 0.0294(4) Uani 1 1 d . . . . .
H7 H 0.1690 0.3909 0.1554 0.035 Uiso 1 1 calc R U . . .
C8 C 0.42478(10) 0.5407(3) 0.27117(7) 0.0341(4) Uani 1 1 d . . . . .
H8A H 0.4557 0.6756 0.2853 0.041 Uiso 1 1 calc R U . . .
H8B H 0.4107 0.4738 0.3089 0.041 Uiso 1 1 calc R U . . .
C9 C 0.52420(9) 0.4914(3) 0.20795(7) 0.0292(4) Uani 1 1 d . . . . .
H9 H 0.5362 0.6427 0.2251 0.035 Uiso 1 1 calc R U . . .
C10 C 0.48204(9) 0.5131(3) 0.13628(8) 0.0290(4) Uani 1 1 d . . . . .
C11 C 0.41868(9) 0.3417(3) 0.10508(7) 0.0301(4) Uani 1 1 d . . . . .
H11A H 0.3672 0.3763 0.1161 0.036 Uiso 1 1 calc R U . . .
H11B H 0.4360 0.1956 0.1227 0.036 Uiso 1 1 calc R U . . .
C12 C 0.40538(8) 0.3341(3) 0.03138(7) 0.0247(3) Uani 1 1 d . . . . .
H12 H 0.3986 0.4866 0.0143 0.030 Uiso 1 1 calc R U . . .
C13 C 0.32915(9) 0.1998(3) 0.00186(7) 0.0235(3) Uani 1 1 d . . . . .
C14 C 0.25263(9) 0.2878(3) 0.00318(7) 0.0281(3) Uani 1 1 d . . . . .
H14 H 0.2493 0.4294 0.0203 0.034 Uiso 1 1 calc R U . . .
C15 C 0.18171(9) 0.1681(3) -0.02054(8) 0.0310(4) Uani 1 1 d . . . . .
H15 H 0.1309 0.2273 -0.0194 0.037 Uiso 1 1 calc R U . . .
C16 C 0.18808(9) -0.0412(3) -0.04595(7) 0.0289(4) Uani 1 1 d . . . . .
C17 C 0.26260(10) -0.1315(3) -0.04923(8) 0.0318(4) Uani 1 1 d . . . . .
H17 H 0.2654 -0.2718 -0.0673 0.038 Uiso 1 1 calc R U . . .
C18 C 0.33322(9) -0.0096(3) -0.02506(7) 0.0287(3) Uani 1 1 d . . . . .
H18 H 0.3838 -0.0688 -0.0269 0.034 Uiso 1 1 calc R U . . .
C19 C 0.60688(9) 0.3630(3) 0.22005(9) 0.0378(4) Uani 1 1 d . . . . .
C20 C 0.59441(12) 0.1166(4) 0.20421(13) 0.0602(6) Uani 1 1 d . . . . .
H20A H 0.5708 0.0989 0.1586 0.090 Uiso 1 1 calc R U . . .
H20B H 0.5584 0.0540 0.2287 0.090 Uiso 1 1 calc R U . . .
H20C H 0.6462 0.0412 0.2153 0.090 Uiso 1 1 calc R U . . .
C21 C 0.66048(11) 0.4657(4) 0.17728(12) 0.0582(6) Uani 1 1 d . . . . .
H21A H 0.6355 0.4389 0.1323 0.087 Uiso 1 1 calc R U . . .
H21B H 0.7137 0.3984 0.1880 0.087 Uiso 1 1 calc R U . . .
H21C H 0.6655 0.6234 0.1850 0.087 Uiso 1 1 calc R U . . .
C22 C 0.64882(12) 0.3975(4) 0.29122(11) 0.0560(6) Uani 1 1 d . . . . .
H22A H 0.7019 0.3293 0.3002 0.084 Uiso 1 1 calc R U . . .
H22B H 0.6165 0.3306 0.3181 0.084 Uiso 1 1 calc R U . . .
H22C H 0.6545 0.5544 0.3003 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.3673(19) . ?
O1 C1 1.430(2) . ?
O2 C9 1.4095(19) . ?
O2 C8 1.441(2) . ?
O3 C10 1.215(2) . ?
O4 C12 1.4104(18) . ?
O4 H4A 0.88(2) . ?
O5 N1 1.221(2) . ?
O6 N1 1.220(2) . ?
N1 C16 1.472(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.387(2) . ?
C2 C3 1.395(2) . ?
C3 C4 1.382(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(2) . ?
C5 C8 1.505(2) . ?
C6 C7 1.385(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.523(2) . ?
C9 C19 1.557(2) . ?
C9 H9 0.9800 . ?
C10 C11 1.516(2) . ?
C11 C12 1.524(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.519(2) . ?
C12 H12 0.9800 . ?
C13 C18 1.387(2) . ?
C13 C14 1.396(2) . ?
C14 C15 1.382(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(2) . ?
C17 C18 1.387(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.518(3) . ?
C19 C22 1.521(3) . ?
C19 C21 1.545(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C2 O1 C1 117.47(14) . . ?
C9 O2 C8 113.91(12) . . ?
C12 O4 H4A 108.7(15) . . ?
O6 N1 O5 123.20(15) . . ?
O6 N1 C16 118.57(15) . . ?
O5 N1 C16 118.23(15) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 124.15(14) . . ?
O1 C2 C3 115.72(14) . . ?
C7 C2 C3 120.13(14) . . ?
C4 C3 C2 119.80(15) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.89(14) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.28(14) . . ?
C6 C5 C8 119.32(15) . . ?
C4 C5 C8 122.33(15) . . ?
C7 C6 C5 121.61(15) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 119.28(14) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
O2 C8 C5 112.04(13) . . ?
O2 C8 H8A 109.2 . . ?
C5 C8 H8A 109.2 . . ?
O2 C8 H8B 109.2 . . ?
C5 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O2 C9 C10 113.24(12) . . ?
O2 C9 C19 107.91(13) . . ?
C10 C9 C19 113.40(13) . . ?
O2 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
C19 C9 H9 107.3 . . ?
O3 C10 C11 122.32(14) . . ?
O3 C10 C9 118.13(14) . . ?
C11 C10 C9 119.54(14) . . ?
C10 C11 C12 112.77(13) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O4 C12 C13 113.70(12) . . ?
O4 C12 C11 105.51(12) . . ?
C13 C12 C11 110.23(12) . . ?
O4 C12 H12 109.1 . . ?
C13 C12 H12 109.1 . . ?
C11 C12 H12 109.1 . . ?
C18 C13 C14 118.92(14) . . ?
C18 C13 C12 122.07(13) . . ?
C14 C13 C12 119.00(13) . . ?
C15 C14 C13 121.19(15) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 118.37(14) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 121.98(14) . . ?
C15 C16 N1 118.70(14) . . ?
C17 C16 N1 119.33(15) . . ?
C16 C17 C18 118.94(15) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 120.58(14) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C22 111.05(19) . . ?
C20 C19 C21 109.11(17) . . ?
C22 C19 C21 109.03(16) . . ?
C20 C19 C9 111.85(14) . . ?
C22 C19 C9 106.66(14) . . ?
C21 C19 C9 109.07(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 C2 C7 9.2(2) . . . . ?
C1 O1 C2 C3 -170.47(15) . . . . ?
O1 C2 C3 C4 178.44(14) . . . . ?
C7 C2 C3 C4 -1.2(2) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C3 C4 C5 C8 176.85(14) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C8 C5 C6 C7 -177.53(14) . . . . ?
C5 C6 C7 C2 0.2(2) . . . . ?
O1 C2 C7 C6 -178.98(14) . . . . ?
C3 C2 C7 C6 0.6(2) . . . . ?
C9 O2 C8 C5 82.03(16) . . . . ?
C6 C5 C8 O2 78.04(17) . . . . ?
C4 C5 C8 O2 -98.88(18) . . . . ?
C8 O2 C9 C10 -89.24(16) . . . . ?
C8 O2 C9 C19 144.39(13) . . . . ?
O2 C9 C10 O3 150.28(14) . . . . ?
C19 C9 C10 O3 -86.32(19) . . . . ?
O2 C9 C10 C11 -29.7(2) . . . . ?
C19 C9 C10 C11 93.67(17) . . . . ?
O3 C10 C11 C12 20.9(2) . . . . ?
C9 C10 C11 C12 -159.09(13) . . . . ?
C10 C11 C12 O4 69.48(16) . . . . ?
C10 C11 C12 C13 -167.36(13) . . . . ?
O4 C12 C13 C18 9.59(19) . . . . ?
C11 C12 C13 C18 -108.64(16) . . . . ?
O4 C12 C13 C14 -171.89(13) . . . . ?
C11 C12 C13 C14 69.88(17) . . . . ?
C18 C13 C14 C15 1.3(2) . . . . ?
C12 C13 C14 C15 -177.22(14) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C14 C15 C16 C17 -1.1(2) . . . . ?
C14 C15 C16 N1 179.17(14) . . . . ?
O6 N1 C16 C15 1.3(2) . . . . ?
O5 N1 C16 C15 -178.71(16) . . . . ?
O6 N1 C16 C17 -178.42(15) . . . . ?
O5 N1 C16 C17 1.5(2) . . . . ?
C15 C16 C17 C18 1.3(2) . . . . ?
N1 C16 C17 C18 -178.98(14) . . . . ?
C14 C13 C18 C17 -1.2(2) . . . . ?
C12 C13 C18 C17 177.37(14) . . . . ?
C16 C17 C18 C13 -0.1(2) . . . . ?
O2 C9 C19 C20 56.4(2) . . . . ?
C10 C9 C19 C20 -69.9(2) . . . . ?
O2 C9 C19 C22 -65.20(18) . . . . ?
C10 C9 C19 C22 168.53(16) . . . . ?
O2 C9 C19 C21 177.19(14) . . . . ?
C10 C9 C19 C21 50.92(19) . . . . ?

_refine_diff_density_max         0.454
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.068


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_aagf-246
_database_code_depnum_ccdc_archive 'CCDC 1862761'
loop_
_audit_author_name
_audit_author_address
'Alessandra Aparecida de Godoy Fernandes'
;University of Campinas
Brazil
;
_audit_update_record             
;
2018-08-20 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_audit_creation_date             2018-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H42 O5 Si)'
_chemical_formula_sum            'C48 H84 O10 Si2'
_chemical_formula_weight         877.33
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.8730(7)
_cell_length_b                   18.4289(18)
_cell_length_c                   20.6056(19)
_cell_angle_alpha                85.901(5)
_cell_angle_beta                 88.492(5)
_cell_angle_gamma                84.225(5)
_cell_volume                     2589.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      4.84
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30290
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        66.577
_diffrn_reflns_theta_max         66.577
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7399
_reflns_number_total             8855
_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       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0788P)²+0.5514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1368
_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, All C(H,H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34), C35(H35), C38(H38), C10(H10), C11(H11), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C37(H37A,H37B), C8(H8A,H8B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C30(H30), C31(H31), C3(H3), C4(H4A), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C1(H1A,H1B,H1C), C9(H9A,
 H9B,H9C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Si2 Si 0.29960(7) 0.43032(3) 0.37776(2) 0.02975(14) Uani 1 1 d . . . . .
O6 O 0.0225(2) 0.32133(9) -0.08440(7) 0.0502(4) Uani 1 1 d . . . . .
O7 O 0.17550(18) 0.28704(7) 0.21564(6) 0.0287(3) Uani 1 1 d . . . . .
O8 O 0.6390(2) 0.27072(8) 0.23432(7) 0.0405(3) Uani 1 1 d . . . . .
O9 O 0.8686(2) 0.41068(8) 0.23426(7) 0.0406(3) Uani 1 1 d . . . . .
O10 O 0.27093(17) 0.38721(7) 0.31096(5) 0.0271(3) Uani 1 1 d . . . . .
C25 C -0.1662(4) 0.32980(17) -0.11220(12) 0.0639(7) Uani 1 1 d . . . . .
H25A H -0.157500 0.351716 -0.156810 0.096 Uiso 1 1 calc GR . . . .
H25B H -0.255095 0.361664 -0.086223 0.096 Uiso 1 1 calc GR . . . .
H25C H -0.216013 0.281866 -0.112744 0.096 Uiso 1 1 calc GR . . . .
C26 C 0.0354(3) 0.29863(11) -0.01986(9) 0.0373(5) Uani 1 1 d . . . . .
C27 C -0.1133(3) 0.26942(12) 0.01683(10) 0.0403(5) Uani 1 1 d . . . . .
H27 H -0.235096 0.264567 -0.002372 0.048 Uiso 1 1 calc R . . . .
C28 C -0.0830(3) 0.24728(12) 0.08192(10) 0.0396(5) Uani 1 1 d . . . . .
H28 H -0.186251 0.228091 0.107092 0.048 Uiso 1 1 calc R . . . .
C29 C 0.0929(3) 0.25243(11) 0.11091(9) 0.0361(5) Uani 1 1 d . . . . .
C30 C 0.2419(3) 0.28132(12) 0.07299(10) 0.0393(5) Uani 1 1 d . . . . .
H30 H 0.364809 0.285079 0.091873 0.047 Uiso 1 1 calc R . . . .
C31 C 0.2131(3) 0.30447(12) 0.00850(10) 0.0407(5) Uani 1 1 d . . . . .
H31 H 0.315493 0.324459 -0.016535 0.049 Uiso 1 1 calc R . . . .
C32 C 0.1225(4) 0.22726(12) 0.18097(10) 0.0432(5) Uani 1 1 d . . . . .
H32A H 0.000568 0.209735 0.200043 0.052 Uiso 1 1 calc R . . . .
H32B H 0.227307 0.186279 0.184595 0.052 Uiso 1 1 calc R . . . .
C33 C 0.0682(3) 0.25605(12) 0.32724(9) 0.0366(4) Uani 1 1 d . . . . .
H33A H -0.009805 0.303423 0.329077 0.055 Uiso 1 1 calc GR . . . .
H33B H 0.116631 0.239653 0.370687 0.055 Uiso 1 1 calc GR . . . .
H33C H -0.013332 0.220133 0.312237 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.2399(3) 0.26368(10) 0.28040(8) 0.0281(4) Uani 1 1 d . . . . .
H34 H 0.317410 0.214870 0.278974 0.034 Uiso 1 1 calc R . . . .
C35 C 0.3753(3) 0.31862(10) 0.29944(8) 0.0269(4) Uani 1 1 d . . . . .
H35 H 0.441108 0.298839 0.340606 0.032 Uiso 1 1 calc R . . . .
C36 C 0.5336(3) 0.32512(10) 0.24559(8) 0.0294(4) Uani 1 1 d . . . . .
C37 C 0.5451(3) 0.39763(10) 0.20757(9) 0.0316(4) Uani 1 1 d . . . . .
H37A H 0.506902 0.437568 0.236441 0.038 Uiso 1 1 calc R . . . .
H37B H 0.450945 0.402109 0.171615 0.038 Uiso 1 1 calc R . . . .
C38 C 0.7488(3) 0.40617(10) 0.17955(8) 0.0295(4) Uani 1 1 d . . . . .
H38 H 0.796191 0.361097 0.157226 0.035 Uiso 1 1 calc R . . . .
C39 C 0.7626(3) 0.47333(11) 0.13087(9) 0.0356(5) Uani 1 1 d . . . . .
C40 C 0.6931(4) 0.54397(12) 0.16206(11) 0.0456(5) Uani 1 1 d . . . . .
H40A H 0.718813 0.585797 0.132082 0.068 Uiso 1 1 calc GR . . . .
H40B H 0.763330 0.546183 0.202536 0.068 Uiso 1 1 calc GR . . . .
H40C H 0.552398 0.545443 0.171638 0.068 Uiso 1 1 calc GR . . . .
C41 C 0.9778(4) 0.47520(14) 0.10928(13) 0.0585(7) Uani 1 1 d . . . . .
H41A H 1.024924 0.429020 0.090699 0.088 Uiso 1 1 calc GR . . . .
H41B H 1.056547 0.481986 0.146948 0.088 Uiso 1 1 calc GR . . . .
H41C H 0.989236 0.515787 0.076436 0.088 Uiso 1 1 calc GR . . . .
C42 C 0.6418(5) 0.46540(16) 0.07157(11) 0.0640(7) Uani 1 1 d . . . . .
H42A H 0.668079 0.503378 0.037641 0.096 Uiso 1 1 calc GR . . . .
H42B H 0.502479 0.470583 0.083702 0.096 Uiso 1 1 calc GR . . . .
H42C H 0.676766 0.417110 0.055124 0.096 Uiso 1 1 calc GR . . . .
C43 C 0.1649(4) 0.38745(13) 0.44759(10) 0.0480(6) Uani 1 1 d . . . . .
H43A H 0.026832 0.387772 0.436687 0.072 Uiso 1 1 calc GR . . . .
H43B H 0.175371 0.415100 0.486032 0.072 Uiso 1 1 calc GR . . . .
H43C H 0.221463 0.336916 0.456810 0.072 Uiso 1 1 calc GR . . . .
C44 C 0.5648(3) 0.42172(15) 0.39678(11) 0.0518(6) Uani 1 1 d . . . . .
H44A H 0.639315 0.438668 0.358424 0.078 Uiso 1 1 calc GR . . . .
H44B H 0.608943 0.370435 0.408902 0.078 Uiso 1 1 calc GR . . . .
H44C H 0.585529 0.451545 0.433033 0.078 Uiso 1 1 calc GR . . . .
C45 C 0.1980(3) 0.52775(11) 0.35915(9) 0.0353(4) Uani 1 1 d . . . . .
C46 C 0.2889(4) 0.56004(12) 0.29598(10) 0.0513(6) Uani 1 1 d . . . . .
H46A H 0.251286 0.533935 0.259200 0.077 Uiso 1 1 calc GR . . . .
H46B H 0.431729 0.554845 0.299194 0.077 Uiso 1 1 calc GR . . . .
H46C H 0.241754 0.611950 0.289253 0.077 Uiso 1 1 calc GR . . . .
C47 C 0.2435(4) 0.57423(14) 0.41487(11) 0.0543(6) Uani 1 1 d . . . . .
H47A H 0.385257 0.575562 0.417296 0.082 Uiso 1 1 calc GR . . . .
H47B H 0.193529 0.552703 0.456090 0.082 Uiso 1 1 calc GR . . . .
H47C H 0.180549 0.624071 0.406761 0.082 Uiso 1 1 calc GR . . . .
C48 C -0.0234(3) 0.53269(13) 0.35173(12) 0.0507(6) Uani 1 1 d . . . . .
H48A H -0.073514 0.583495 0.340075 0.076 Uiso 1 1 calc GR . . . .
H48B H -0.084260 0.515957 0.392925 0.076 Uiso 1 1 calc GR . . . .
H48C H -0.054590 0.501769 0.317423 0.076 Uiso 1 1 calc GR . . . .
H9 H 0.973(5) 0.3838(18) 0.2271(15) 0.076 Uiso 1 1 d R . . . .
Si1 Si 0.23001(8) 0.08362(3) 0.87500(2) 0.03281(15) Uani 1 1 d . . . . .
O1 O 0.4596(2) 0.14957(8) 0.40090(6) 0.0354(3) Uani 1 1 d . . . . .
O2 O 0.36616(18) 0.21797(7) 0.69246(5) 0.0273(3) Uani 1 1 d . . . . .
O3 O -0.1034(2) 0.23739(8) 0.71380(8) 0.0466(4) Uani 1 1 d . . . . .
O4 O -0.3336(2) 0.09740(8) 0.73387(7) 0.0373(3) Uani 1 1 d . . . . .
O5 O 0.26429(18) 0.12533(7) 0.80207(5) 0.0279(3) Uani 1 1 d . . . . .
C1 C 0.6401(3) 0.13713(13) 0.36560(10) 0.0420(5) Uani 1 1 d . . . . .
H1A H 0.620130 0.109182 0.328025 0.063 Uiso 1 1 calc GR . . . .
H1B H 0.737644 0.109514 0.394011 0.063 Uiso 1 1 calc GR . . . .
H1C H 0.686443 0.184148 0.350539 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.4650(3) 0.18070(10) 0.45896(8) 0.0290(4) Uani 1 1 d . . . . .
C3 C 0.6236(3) 0.21138(10) 0.48130(9) 0.0321(4) Uani 1 1 d . . . . .
H3 H 0.739873 0.212545 0.455440 0.039 Uiso 1 1 calc R . . . .
C4 C 0.6122(3) 0.24057(10) 0.54186(9) 0.0324(4) Uani 1 1 d . . . . .
H4A H 0.722875 0.260577 0.557349 0.039 Uiso 1 1 calc R . . . .
C5 C 0.4434(3) 0.24119(10) 0.58013(8) 0.0300(4) Uani 1 1 d . . . . .
C6 C 0.2834(3) 0.21115(11) 0.55603(8) 0.0319(4) Uani 1 1 d . . . . .
H6 H 0.165568 0.211501 0.581187 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2928(3) 0.18113(11) 0.49675(8) 0.0310(4) Uani 1 1 d . . . . .
H7 H 0.182593 0.160689 0.481443 0.037 Uiso 1 1 calc R . . . .
C8 C 0.4337(3) 0.27184(11) 0.64591(9) 0.0337(4) Uani 1 1 d . . . . .
H8A H 0.564811 0.283868 0.657789 0.040 Uiso 1 1 calc R . . . .
H8B H 0.342910 0.317116 0.645196 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4556(3) 0.26084(12) 0.79654(9) 0.0364(4) Uani 1 1 d . . . . .
H9A H 0.536851 0.214841 0.806777 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.399167 0.279818 0.836869 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.536172 0.296557 0.774706 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.2925(3) 0.24739(10) 0.75212(8) 0.0299(4) Uani 1 1 d . . . . .
H10 H 0.212644 0.294928 0.741317 0.036 Uiso 1 1 calc R . . . .
C11 C 0.1578(3) 0.19280(10) 0.78188(8) 0.0292(4) Uani 1 1 d . . . . .
H11 H 0.090388 0.213686 0.820952 0.035 Uiso 1 1 calc R . . . .
C12 C 0.0030(3) 0.18350(10) 0.73209(9) 0.0316(4) Uani 1 1 d . . . . .
C13 C -0.0066(3) 0.10949(10) 0.70576(9) 0.0308(4) Uani 1 1 d . . . . .
H13A H 0.094772 0.102488 0.671124 0.037 Uiso 1 1 calc R . . . .
H13B H 0.023009 0.070990 0.741102 0.037 Uiso 1 1 calc R . . . .
C14 C -0.2040(3) 0.10086(10) 0.67845(8) 0.0275(4) Uani 1 1 d . . . . .
H14 H -0.246300 0.145790 0.650221 0.033 Uiso 1 1 calc R . . . .
C15 C -0.2130(3) 0.03363(10) 0.63866(8) 0.0306(4) Uani 1 1 d . . . . .
C16 C -0.0745(4) 0.03846(14) 0.57942(10) 0.0510(6) Uani 1 1 d . . . . .
H16A H -0.094623 -0.000357 0.550908 0.076 Uiso 1 1 calc GR . . . .
H16B H 0.061202 0.032659 0.593924 0.076 Uiso 1 1 calc GR . . . .
H16C H -0.101365 0.086181 0.555508 0.076 Uiso 1 1 calc GR . . . .
C17 C -0.4218(3) 0.03414(12) 0.61498(11) 0.0461(5) Uani 1 1 d . . . . .
H17A H -0.459599 0.080556 0.590155 0.069 Uiso 1 1 calc GR . . . .
H17B H -0.511050 0.028586 0.652501 0.069 Uiso 1 1 calc GR . . . .
H17C H -0.428928 -0.006381 0.587096 0.069 Uiso 1 1 calc GR . . . .
C18 C -0.1571(3) -0.03762(11) 0.67969(9) 0.0361(4) Uani 1 1 d . . . . .
H18A H -0.175975 -0.079322 0.654381 0.054 Uiso 1 1 calc GR . . . .
H18B H -0.239908 -0.039291 0.719113 0.054 Uiso 1 1 calc GR . . . .
H18C H -0.019614 -0.039859 0.691848 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.3602(4) 0.12840(14) 0.93641(10) 0.0501(6) Uani 1 1 d . . . . .
H19A H 0.500519 0.124300 0.925844 0.075 Uiso 1 1 calc GR . . . .
H19B H 0.338524 0.104424 0.979626 0.075 Uiso 1 1 calc GR . . . .
H19C H 0.310194 0.180128 0.936201 0.075 Uiso 1 1 calc GR . . . .
C20 C -0.0371(4) 0.09395(18) 0.89458(11) 0.0615(7) Uani 1 1 d . . . . .
H20A H -0.079078 0.145195 0.901829 0.092 Uiso 1 1 calc GR . . . .
H20B H -0.063587 0.063215 0.933982 0.092 Uiso 1 1 calc GR . . . .
H20C H -0.109163 0.078879 0.858229 0.092 Uiso 1 1 calc GR . . . .
C21 C 0.3299(3) -0.01490(12) 0.87045(9) 0.0394(5) Uani 1 1 d . . . . .
C22 C 0.5535(4) -0.02169(13) 0.86732(11) 0.0488(6) Uani 1 1 d . . . . .
H22A H 0.603404 -0.073214 0.865222 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.602986 -0.002670 0.906250 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.597530 0.006452 0.828479 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.2644(4) -0.05842(15) 0.93247(10) 0.0585(7) Uani 1 1 d . . . . .
H23A H 0.121811 -0.058506 0.933062 0.088 Uiso 1 1 calc GR . . . .
H23B H 0.304142 -0.035612 0.970897 0.088 Uiso 1 1 calc GR . . . .
H23C H 0.325617 -0.108832 0.932883 0.088 Uiso 1 1 calc GR . . . .
C24 C 0.2525(5) -0.04815(13) 0.81137(11) 0.0604(7) Uani 1 1 d . . . . .
H24A H 0.298607 -0.022744 0.771354 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.109193 -0.042862 0.812987 0.091 Uiso 1 1 calc GR . . . .
H24C H 0.300236 -0.100127 0.811975 0.091 Uiso 1 1 calc GR . . . .
H4 H -0.441(5) 0.123(2) 0.7254(17) 0.091 Uiso 1 1 d 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
Si2 O10 1.6632(12) . ?
Si2 C43 1.862(2) . ?
Si2 C44 1.863(2) . ?
Si2 C45 1.877(2) . ?
O6 C25 1.421(3) . ?
O6 C26 1.368(2) . ?
O7 C32 1.437(2) . ?
O7 C34 1.440(2) . ?
O8 C36 1.209(2) . ?
O9 C38 1.425(2) . ?
O9 H9 0.85(3) . ?
O10 C35 1.421(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.385(3) . ?
C26 C31 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 C30 1.397(3) . ?
C29 C32 1.497(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.516(2) . ?
C34 H34 1.0000 . ?
C34 C35 1.520(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.541(2) . ?
C36 C37 1.508(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(2) . ?
C38 H38 1.0000 . ?
C38 C39 1.545(3) . ?
C39 C40 1.521(3) . ?
C39 C41 1.536(3) . ?
C39 C42 1.519(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.536(3) . ?
C45 C47 1.537(3) . ?
C45 C48 1.527(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Si1 O5 1.6605(12) . ?
Si1 C19 1.855(2) . ?
Si1 C20 1.863(2) . ?
Si1 C21 1.883(2) . ?
O1 C1 1.428(2) . ?
O1 C2 1.366(2) . ?
O2 C8 1.433(2) . ?
O2 C10 1.438(2) . ?
O3 C12 1.216(2) . ?
O4 C14 1.432(2) . ?
O4 H4 0.85(4) . ?
O5 C11 1.419(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.381(3) . ?
C2 C7 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.385(3) . ?
C5 C6 1.397(3) . ?
C5 C8 1.503(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.516(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.521(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.527(3) . ?
C12 C13 1.511(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.541(3) . ?
C15 C16 1.531(3) . ?
C15 C17 1.527(3) . ?
C15 C18 1.531(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.529(3) . ?
C21 C23 1.541(3) . ?
C21 C24 1.532(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Si2 C43 109.99(9) . . ?
O10 Si2 C44 108.64(9) . . ?
O10 Si2 C45 106.16(8) . . ?
C43 Si2 C44 108.62(12) . . ?
C43 Si2 C45 110.90(10) . . ?
C44 Si2 C45 112.49(11) . . ?
C26 O6 C25 117.59(18) . . ?
C32 O7 C34 112.09(14) . . ?
C38 O9 H9 106(2) . . ?
C35 O10 Si2 122.52(11) . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 C27 124.4(2) . . ?
O6 C26 C31 115.85(18) . . ?
C27 C26 C31 119.69(19) . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.5(2) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.68(19) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 118.07(19) . . ?
C28 C29 C32 120.58(19) . . ?
C30 C29 C32 121.3(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(2) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.16(19) . . ?
C30 C31 H31 119.9 . . ?
O7 C32 C29 109.21(16) . . ?
O7 C32 H32A 109.8 . . ?
O7 C32 H32B 109.8 . . ?
C29 C32 H32A 109.8 . . ?
C29 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
O7 C34 C33 111.42(15) . . ?
O7 C34 H34 108.4 . . ?
O7 C34 C35 106.63(13) . . ?
C33 C34 H34 108.4 . . ?
C33 C34 C35 113.47(15) . . ?
C35 C34 H34 108.4 . . ?
O10 C35 C34 111.81(14) . . ?
O10 C35 H35 108.1 . . ?
O10 C35 C36 112.36(14) . . ?
C34 C35 H35 108.1 . . ?
C34 C35 C36 108.10(14) . . ?
C36 C35 H35 108.1 . . ?
O8 C36 C35 117.99(16) . . ?
O8 C36 C37 122.98(16) . . ?
C37 C36 C35 118.97(15) . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C36 C37 C38 112.29(15) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
O9 C38 C37 105.49(14) . . ?
O9 C38 H38 108.6 . . ?
O9 C38 C39 110.52(16) . . ?
C37 C38 H38 108.6 . . ?
C37 C38 C39 114.72(16) . . ?
C39 C38 H38 108.6 . . ?
C40 C39 C38 111.25(14) . . ?
C40 C39 C41 109.10(19) . . ?
C41 C39 C38 107.94(17) . . ?
C42 C39 C38 109.48(18) . . ?
C42 C39 C40 110.2(2) . . ?
C42 C39 C41 108.77(19) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Si2 111.08(14) . . ?
C46 C45 C47 108.26(18) . . ?
C47 C45 Si2 109.78(16) . . ?
C48 C45 Si2 110.40(14) . . ?
C48 C45 C46 108.61(19) . . ?
C48 C45 C47 108.65(18) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 Si1 C19 109.23(9) . . ?
O5 Si1 C20 107.95(10) . . ?
O5 Si1 C21 107.12(7) . . ?
C19 Si1 C20 108.92(12) . . ?
C19 Si1 C21 111.11(10) . . ?
C20 Si1 C21 112.41(12) . . ?
C2 O1 C1 117.34(15) . . ?
C8 O2 C10 113.54(13) . . ?
C14 O4 H4 110(2) . . ?
C11 O5 Si1 122.08(10) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.01(16) . . ?
O1 C2 C7 115.41(17) . . ?
C3 C2 C7 119.58(17) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.66(16) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 C3 121.61(18) . . ?
C5 C4 H4A 119.2 . . ?
C4 C5 C6 117.77(17) . . ?
C4 C5 C8 121.15(17) . . ?
C6 C5 C8 121.07(16) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.46(17) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.90(18) . . ?
C6 C7 H7 120.1 . . ?
O2 C8 C5 108.26(15) . . ?
O2 C8 H8A 110.0 . . ?
O2 C8 H8B 110.0 . . ?
C5 C8 H8A 110.0 . . ?
C5 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
O2 C10 C9 112.15(15) . . ?
O2 C10 H10 108.6 . . ?
O2 C10 C11 105.23(14) . . ?
C9 C10 H10 108.6 . . ?
C9 C10 C11 113.54(16) . . ?
C11 C10 H10 108.6 . . ?
O5 C11 C10 111.40(15) . . ?
O5 C11 H11 108.3 . . ?
O5 C11 C12 112.15(15) . . ?
C10 C11 H11 108.3 . . ?
C10 C11 C12 108.20(15) . . ?
C12 C11 H11 108.3 . . ?
O3 C12 C11 117.69(17) . . ?
O3 C12 C13 122.92(18) . . ?
C13 C12 C11 119.34(16) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 112.70(16) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
O4 C14 C13 105.05(14) . . ?
O4 C14 H14 108.5 . . ?
O4 C14 C15 110.45(14) . . ?
C13 C14 H14 108.5 . . ?
C13 C14 C15 115.51(15) . . ?
C15 C14 H14 108.5 . . ?
C16 C15 C14 109.73(16) . . ?
C17 C15 C14 108.08(16) . . ?
C17 C15 C16 108.76(17) . . ?
C17 C15 C18 109.41(17) . . ?
C18 C15 C14 111.45(15) . . ?
C18 C15 C16 109.36(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Si1 110.39(15) . . ?
C22 C21 C23 108.50(19) . . ?
C22 C21 C24 109.6(2) . . ?
C23 C21 Si1 108.44(16) . . ?
C24 C21 Si1 111.50(16) . . ?
C24 C21 C23 108.35(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_aagf-311_a
_database_code_depnum_ccdc_archive 'CCDC 1862762'
loop_
_audit_author_name
_audit_author_address
'Alessandra Aparecida de Godoy Fernandes'
;University of Campinas
Brazil
;
_audit_update_record             
;
2018-08-20 deposited with the CCDC.	2019-02-21 downloaded from the CCDC.
;
_audit_creation_date             2018-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H43 N O6 Si2'
_chemical_formula_sum            'C24 H43 N O6 Si2'
_chemical_formula_weight         497.77
_chemical_absolute_configuration ?
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   20.3010(10)
_cell_length_b                   8.1121(4)
_cell_length_c                   34.9928(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5762.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.945
_cell_measurement_theta_min      4.535
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1364 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.8022.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2160
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            25191
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.709
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'BRUKER APEX CCD DETECTOR DIFRACTION'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.829
_reflns_Friedel_fraction_max     0.811
_reflns_number_gt                8196
_reflns_number_total             9505
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.919
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 3222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9505
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1194P)²+2.6940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1922
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00N(H00N), C00P(H00P), C00R(H00R), C019(H019), C01G(H4AA)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C01A(H2AA,HF)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C00Q(H00Q), C00U(H00U), C00W(H00W), C00Z(H00Z), C014(H014),
 C016(H016), C01N(H6AA)
2.d Idealised Me refined as rotating group:
 C00M(H00E,H00F,H00G), C00Y(H00A,H00B,H00C), C010(H01,H,HA), C011(H01A,H01B,
 H01C), C017(H0AA,HB,HC), C018(H1AA,HD,HE), C01B(H3AA,HG,HH), C01D(H01D,H01E,
 H01F), C01E(H01G,H01H,H01I), C01F(H01J,H01K,H01L), C01H(H01M,H01N,H01O),
 C01I(H01P,H01Q,H01R), C01J(H5AA,HI,HJ), C01K(H01S,H01T,H01U), C01M(H01V,H01W,
 H01X), C01O(H7AA,HK,HL), C01P(H01Y,HM,HN), C01Q(H01Z,HO,HP), C01R(H8AA,HQ,HR),
 C01S(H9AA,HS,HT), C01T(H0BA,HU,HV), C01U(H1BA,HW,HX)
2.e Idealised tetrahedral OH refined as rotating group:
 O008(H008), O00C(H00D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Si01 Si 0.40048(10) 0.0161(2) 0.35442(7) 0.0309(5) Uani 1 1 d . . . . .
Si02 Si 0.22431(8) 0.41082(18) 0.33612(5) 0.0266(4) Uani 1 1 d . . . . .
Si03 Si 0.52991(8) 0.59073(19) 0.66722(5) 0.0267(4) Uani 1 1 d . . . . .
Si04 Si 0.35256(10) 0.9841(2) 0.64918(6) 0.0279(5) Uani 1 1 d . . . . .
O005 O 0.4896(2) 0.5572(5) 0.62640(13) 0.0281(9) Uani 1 1 d . . . . .
O006 O 0.4390(2) 0.7152(5) 0.53713(13) 0.0343(10) Uani 1 1 d . . . . .
O007 O 0.3719(2) 0.2094(5) 0.35629(14) 0.0327(9) Uani 1 1 d . . . . .
O008 O 0.3522(2) 0.6730(6) 0.47488(14) 0.0385(11) Uani 1 1 d . . . . .
H008 H 0.378538 0.684964 0.493173 0.058 Uiso 1 1 calc GR . . . .
O009 O 0.2634(2) 0.4422(5) 0.37728(12) 0.0276(9) Uani 1 1 d . . . . .
O00A O 0.3139(3) 0.2862(5) 0.46697(13) 0.0353(10) Uani 1 1 d . . . . .
O00B O 0.3803(2) 0.7907(5) 0.64766(13) 0.0323(9) Uani 1 1 d . . . . .
O00C O 0.4002(2) 0.3282(6) 0.52910(15) 0.0405(12) Uani 1 1 d . . . . .
H00D H 0.375464 0.304039 0.510700 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.1742(5) 0.9946(8) 0.5391(3) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.2556(3) 0.5311(9) 0.45476(18) 0.0248(13) Uani 1 1 d . . . . .
H22A H 0.209628 0.504586 0.461950 0.030 Uiso 1 1 calc R . . . .
H22B H 0.254242 0.608807 0.432954 0.030 Uiso 1 1 calc R . . . .
O00F O 0.1418(5) 1.2675(10) 0.5467(2) 0.087(3) Uani 1 1 d . . . . .
C21 C 0.1600(4) 0.8311(10) 0.5495(2) 0.0395(17) Uani 1 1 d . . . . .
H21 H 0.125761 0.805000 0.566957 0.047 Uiso 1 1 calc R . . . .
C00H C 0.2906(3) 0.6145(7) 0.48899(19) 0.0297(13) Uani 1 1 d . . . . .
H00H H 0.299416 0.528602 0.508836 0.036 Uiso 1 1 calc R . . . .
N1 N 0.1333(4) 1.1257(12) 0.5567(2) 0.060(2) Uani 1 1 d . . . . .
O00J O 0.6642(4) -0.0709(13) 0.4233(2) 0.082(2) Uani 1 1 d . . . . .
C00K C 0.1488(3) 0.5461(10) 0.3376(2) 0.0377(14) Uani 1 1 d . . . . .
C00L C 0.2897(3) 0.3782(7) 0.44290(18) 0.0267(12) Uani 1 1 d . . . . .
C00M C 0.4750(5) 0.5308(13) 0.7074(3) 0.048(2) Uani 1 1 d . . . . .
H00E H 0.436598 0.603984 0.707958 0.072 Uiso 1 1 calc GR . . . .
H00F H 0.499099 0.540212 0.731584 0.072 Uiso 1 1 calc GR . . . .
H00G H 0.460371 0.416712 0.703889 0.072 Uiso 1 1 calc GR . . . .
C00N C 0.2937(3) 0.3254(7) 0.40139(17) 0.0255(12) Uani 1 1 d . . . . .
H00N H 0.269461 0.218647 0.398654 0.031 Uiso 1 1 calc R . . . .
C00O C 0.5029(3) 0.2528(7) 0.49635(17) 0.0284(12) Uani 1 1 d . . . . .
C00P C 0.4591(3) 0.6762(7) 0.60255(17) 0.0257(12) Uani 1 1 d . . . . .
H00P H 0.482904 0.783392 0.605474 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.2235(4) 1.0313(11) 0.5156(2) 0.0330(15) Uani 1 1 d . . . . .
H00Q H 0.232071 1.144011 0.510134 0.040 Uiso 1 1 calc R . . . .
C00R C 0.3664(3) 0.2943(8) 0.39198(18) 0.0295(13) Uani 1 1 d . . . . .
H00R H 0.385712 0.223180 0.412475 0.035 Uiso 1 1 calc R . . . .
C00S C 0.2498(3) 0.7501(7) 0.50699(17) 0.0285(12) Uani 1 1 d . . . . .
O10 O 0.0889(4) 1.0831(11) 0.5785(2) 0.077(2) Uani 1 1 d . . . . .
C00U C 0.4911(3) 0.0860(8) 0.5046(2) 0.0332(14) Uani 1 1 d . . . . .
H00U H 0.456853 0.057480 0.521829 0.040 Uiso 1 1 calc R . . . .
C00V C 0.3384(5) 1.0228(10) 0.7007(3) 0.0392(19) Uani 1 1 d . . . . .
C00W C 0.5537(3) 0.2934(8) 0.47114(19) 0.0350(14) Uani 1 1 d . . . . .
H00W H 0.561783 0.406068 0.465380 0.042 Uiso 1 1 calc R . . . .
C00X C 0.4631(3) 0.6226(7) 0.56092(18) 0.0271(12) Uani 1 1 d . . . . .
C00Y C 0.1028(4) 0.4933(8) 0.3704(3) 0.0346(19) Uani 1 1 d . . . . .
H00A H 0.088242 0.379542 0.366221 0.052 Uiso 1 1 calc GR . . . .
H00B H 0.064423 0.566405 0.371124 0.052 Uiso 1 1 calc GR . . . .
H00C H 0.126572 0.500358 0.394727 0.052 Uiso 1 1 calc GR . . . .
C00Z C 0.1989(3) 0.7091(8) 0.53266(19) 0.0328(13) Uani 1 1 d . . . . .
H00Z H 0.190998 0.596641 0.538639 0.039 Uiso 1 1 calc R . . . .
C010 C 0.3467(4) 0.5454(12) 0.6151(3) 0.050(2) Uani 1 1 d . . . . .
H01 H 0.361868 0.481936 0.637284 0.075 Uiso 1 1 calc GR . . . .
H H 0.353064 0.480386 0.591839 0.075 Uiso 1 1 calc GR . . . .
HA H 0.299821 0.571370 0.618155 0.075 Uiso 1 1 calc GR . . . .
C011 C 0.1137(5) 0.5314(14) 0.2990(4) 0.059(2) Uani 1 1 d . . . . .
H01A H 0.143442 0.567023 0.278543 0.089 Uiso 1 1 calc GR . . . .
H01B H 0.074318 0.601224 0.299049 0.089 Uiso 1 1 calc GR . . . .
H01C H 0.100834 0.416391 0.294702 0.089 Uiso 1 1 calc GR . . . .
O11 O 0.6100(5) -0.2619(9) 0.4561(2) 0.086(3) Uani 1 1 d . . . . .
C013 C 0.4188(4) -0.0181(9) 0.3013(3) 0.0338(18) Uani 1 1 d . . . . .
C014 C 0.2621(3) 0.9143(8) 0.49909(19) 0.0328(14) Uani 1 1 d . . . . .
H014 H 0.297010 0.944898 0.482428 0.039 Uiso 1 1 calc R . . . .
N2 N 0.6215(5) -0.1183(12) 0.4463(2) 0.064(3) Uani 1 1 d . . . . .
C016 C 0.5291(5) -0.0400(12) 0.4878(3) 0.046(2) Uani 1 1 d . . . . .
H016 H 0.520980 -0.153138 0.492981 0.056 Uiso 1 1 calc R . . . .
C017 C 0.2723(6) 0.9975(12) 0.6236(3) 0.060(3) Uani 1 1 d . . . . .
H0AA H 0.279358 0.978855 0.596265 0.089 Uiso 1 1 calc GR . . . .
HB H 0.253171 1.107050 0.627530 0.089 Uiso 1 1 calc GR . . . .
HC H 0.242245 0.913472 0.633657 0.089 Uiso 1 1 calc GR . . . .
C018 C 0.5556(4) 0.8111(8) 0.6711(2) 0.0388(15) Uani 1 1 d . . . . .
H1AA H 0.584350 0.839224 0.649604 0.058 Uiso 1 1 calc GR . . . .
HD H 0.579399 0.827805 0.695171 0.058 Uiso 1 1 calc GR . . . .
HE H 0.516459 0.881816 0.670645 0.058 Uiso 1 1 calc GR . . . .
C019 C 0.3856(3) 0.7032(8) 0.61232(18) 0.0302(13) Uani 1 1 d . . . . .
H019 H 0.365582 0.772607 0.591749 0.036 Uiso 1 1 calc R . . . .
C01A C 0.4956(4) 0.4601(10) 0.5494(2) 0.0352(15) Uani 1 1 d . . . . .
H2AA H 0.542684 0.479616 0.543558 0.042 Uiso 1 1 calc R . . . .
HF H 0.493199 0.381429 0.571032 0.042 Uiso 1 1 calc R . . . .
C01B C 0.4009(6) 1.0211(14) 0.7225(4) 0.063(3) Uani 1 1 d . . . . .
H3AA H 0.421128 0.911804 0.720606 0.094 Uiso 1 1 calc GR . . . .
HG H 0.391856 1.046576 0.749364 0.094 Uiso 1 1 calc GR . . . .
HH H 0.430944 1.103944 0.711942 0.094 Uiso 1 1 calc GR . . . .
C01C C 0.5794(4) 0.0103(8) 0.4629(2) 0.0319(18) Uani 1 1 d . . . . .
C01D C 0.4511(5) -0.1891(12) 0.2969(3) 0.056(2) Uani 1 1 d . . . . .
H01D H 0.493510 -0.190078 0.310237 0.084 Uiso 1 1 calc GR . . . .
H01E H 0.458156 -0.212534 0.269693 0.084 Uiso 1 1 calc GR . . . .
H01F H 0.422171 -0.273389 0.307860 0.084 Uiso 1 1 calc GR . . . .
C01E C 0.2004(4) 0.1909(8) 0.3311(2) 0.0373(15) Uani 1 1 d . . . . .
H01G H 0.239847 0.123982 0.326600 0.056 Uiso 1 1 calc GR . . . .
H01H H 0.170116 0.178746 0.309460 0.056 Uiso 1 1 calc GR . . . .
H01I H 0.178607 0.153776 0.354557 0.056 Uiso 1 1 calc GR . . . .
C01F C 0.4635(5) 0.1161(12) 0.2879(3) 0.058(2) Uani 1 1 d . . . . .
H01J H 0.442822 0.223312 0.292588 0.088 Uiso 1 1 calc GR . . . .
H01K H 0.471729 0.103196 0.260418 0.088 Uiso 1 1 calc GR . . . .
H01L H 0.505344 0.109850 0.301756 0.088 Uiso 1 1 calc GR . . . .
C01G C 0.4619(3) 0.3864(8) 0.51483(19) 0.0308(13) Uani 1 1 d . . . . .
H4AA H 0.453593 0.475596 0.495711 0.037 Uiso 1 1 calc R . . . .
C01H C 0.4067(4) 0.4534(11) 0.3895(3) 0.0448(17) Uani 1 1 d . . . . .
H01M H 0.453401 0.426196 0.386448 0.067 Uiso 1 1 calc GR . . . .
H01N H 0.400608 0.517417 0.413023 0.067 Uiso 1 1 calc GR . . . .
H01O H 0.391769 0.518416 0.367579 0.067 Uiso 1 1 calc GR . . . .
C01I C 0.3354(5) -0.1215(9) 0.3747(3) 0.053(2) Uani 1 1 d . . . . .
H01P H 0.334752 -0.110619 0.402543 0.080 Uiso 1 1 calc GR . . . .
H01Q H 0.345049 -0.236149 0.367773 0.080 Uiso 1 1 calc GR . . . .
H01R H 0.292418 -0.090067 0.364260 0.080 Uiso 1 1 calc GR . . . .
C01J C 0.5845(4) 0.2734(9) 0.6600(3) 0.051(2) Uani 1 1 d . . . . .
H5AA H 0.557643 0.239322 0.681904 0.076 Uiso 1 1 calc GR . . . .
HI H 0.623969 0.204068 0.658578 0.076 Uiso 1 1 calc GR . . . .
HJ H 0.558878 0.261363 0.636463 0.076 Uiso 1 1 calc GR . . . .
C01K C 0.3525(5) -0.0130(9) 0.2784(3) 0.038(2) Uani 1 1 d . . . . .
H01S H 0.321887 -0.094622 0.288970 0.057 Uiso 1 1 calc GR . . . .
H01T H 0.361006 -0.038450 0.251461 0.057 Uiso 1 1 calc GR . . . .
H01U H 0.332997 0.097177 0.280425 0.057 Uiso 1 1 calc GR . . . .
C01L C 0.6051(3) 0.4553(11) 0.6650(2) 0.0367(14) Uani 1 1 d . . . . .
C01M C 0.1680(4) 0.7258(9) 0.3444(3) 0.0484(19) Uani 1 1 d . . . . .
H01V H 0.188835 0.736356 0.369538 0.073 Uiso 1 1 calc GR . . . .
H01W H 0.128504 0.795111 0.343443 0.073 Uiso 1 1 calc GR . . . .
H01X H 0.199022 0.761362 0.324560 0.073 Uiso 1 1 calc GR . . . .
C01N C 0.5923(4) 0.1736(11) 0.4544(2) 0.0416(19) Uani 1 1 d . . . . .
H6AA H 0.627000 0.202574 0.437436 0.050 Uiso 1 1 calc R . . . .
C01O C 0.4154(5) 1.1185(10) 0.6272(3) 0.053(2) Uani 1 1 d . . . . .
H7AA H 0.459382 1.077702 0.633692 0.079 Uiso 1 1 calc GR . . . .
HK H 0.410161 1.231219 0.636786 0.079 Uiso 1 1 calc GR . . . .
HL H 0.409875 1.117929 0.599346 0.079 Uiso 1 1 calc GR . . . .
C01P C 0.4763(5) -0.0015(10) 0.3840(3) 0.049(3) Uani 1 1 d . . . . .
H01Y H 0.512145 0.060140 0.371770 0.074 Uiso 1 1 calc GR . . . .
HM H 0.488853 -0.117759 0.386196 0.074 Uiso 1 1 calc GR . . . .
HN H 0.467953 0.043853 0.409453 0.074 Uiso 1 1 calc GR . . . .
C01Q C 0.2792(4) 0.4790(10) 0.2960(3) 0.0385(19) Uani 1 1 d . . . . .
H01Z H 0.288299 0.597184 0.298471 0.058 Uiso 1 1 calc GR . . . .
HO H 0.257231 0.458160 0.271491 0.058 Uiso 1 1 calc GR . . . .
HP H 0.320667 0.417425 0.296945 0.058 Uiso 1 1 calc GR . . . .
C01R C 0.6479(5) 0.5035(13) 0.6308(5) 0.074(4) Uani 1 1 d . . . . .
H8AA H 0.622011 0.494078 0.607275 0.111 Uiso 1 1 calc GR . . . .
HQ H 0.686047 0.429828 0.629400 0.111 Uiso 1 1 calc GR . . . .
HR H 0.662955 0.617446 0.633909 0.111 Uiso 1 1 calc GR . . . .
C01S C 0.6458(5) 0.4728(13) 0.7024(3) 0.050(2) Uani 1 1 d . . . . .
H9AA H 0.662144 0.586006 0.704694 0.074 Uiso 1 1 calc GR . . . .
HS H 0.683073 0.396210 0.701828 0.074 Uiso 1 1 calc GR . . . .
HT H 0.617635 0.447198 0.724425 0.074 Uiso 1 1 calc GR . . . .
C01T C 0.3059(5) 1.1967(14) 0.7060(3) 0.066(3) Uani 1 1 d . . . . .
H0BA H 0.335268 1.281657 0.695702 0.100 Uiso 1 1 calc GR . . . .
HU H 0.298506 1.217111 0.733289 0.100 Uiso 1 1 calc GR . . . .
HV H 0.263746 1.199906 0.692437 0.100 Uiso 1 1 calc GR . . . .
C01U C 0.2923(5) 0.8932(14) 0.7181(3) 0.065(3) Uani 1 1 d . . . . .
H1BA H 0.248929 0.900653 0.705924 0.097 Uiso 1 1 calc GR . . . .
HW H 0.287847 0.913213 0.745588 0.097 Uiso 1 1 calc GR . . . .
HX H 0.310701 0.783013 0.713891 0.097 Uiso 1 1 calc GR . . . .


_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
Si01 O007 1.673(5) . ?
Si01 C013 1.917(9) . ?
Si01 C01I 1.869(8) . ?
Si01 C01P 1.860(9) . ?
Si02 O009 1.664(4) . ?
Si02 C00K 1.885(8) . ?
Si02 C01E 1.858(7) . ?
Si02 C01Q 1.877(9) . ?
Si03 O005 1.669(5) . ?
Si03 C00M 1.859(10) . ?
Si03 C018 1.867(7) . ?
Si03 C01L 1.883(8) . ?
Si04 O00B 1.668(4) . ?
Si04 C00V 1.851(9) . ?
Si04 C017 1.861(11) . ?
Si04 C01O 1.846(9) . ?
O005 C00P 1.418(7) . ?
O006 C00X 1.224(8) . ?
O007 C00R 1.431(7) . ?
O008 H008 0.8400 . ?
O008 C00H 1.426(8) . ?
O009 C00N 1.410(7) . ?
O00A C00L 1.227(8) . ?
O00B C019 1.430(8) . ?
O00C H00D 0.8400 . ?
O00C C01G 1.428(8) . ?
C20 C21 1.405(12) . ?
C20 N1 1.484(10) . ?
C20 C00Q 1.328(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C00H 1.548(9) . ?
C22 C00L 1.481(8) . ?
O00F N1 1.214(13) . ?
C21 H21 0.9500 . ?
C21 C00Z 1.397(10) . ?
C00H H00H 1.0000 . ?
C00H C00S 1.514(8) . ?
N1 O10 1.229(13) . ?
O00J N2 1.243(14) . ?
C00K C00Y 1.542(11) . ?
C00K C011 1.531(13) . ?
C00K C01M 1.528(11) . ?
C00L C00N 1.517(9) . ?
C00M H00E 0.9800 . ?
C00M H00F 0.9800 . ?
C00M H00G 0.9800 . ?
C00N H00N 1.0000 . ?
C00N C00R 1.534(9) . ?
C00O C00U 1.404(10) . ?
C00O C00W 1.396(10) . ?
C00O C01G 1.512(9) . ?
C00P H00P 1.0000 . ?
C00P C00X 1.523(9) . ?
C00P C019 1.546(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C014 1.361(10) . ?
C00R H00R 1.0000 . ?
C00R C01H 1.530(10) . ?
C00S C00Z 1.408(10) . ?
C00S C014 1.384(9) . ?
C00U H00U 0.9500 . ?
C00U C016 1.408(11) . ?
C00V C01B 1.480(15) . ?
C00V C01T 1.568(12) . ?
C00V C01U 1.534(13) . ?
C00W H00W 0.9500 . ?
C00W C01N 1.380(11) . ?
C00X C01A 1.528(9) . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C00Z H00Z 0.9500 . ?
C010 H01 0.9800 . ?
C010 H 0.9800 . ?
C010 HA 0.9800 . ?
C010 C019 1.507(11) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
O11 N2 1.236(13) . ?
C013 C01D 1.542(11) . ?
C013 C01F 1.493(12) . ?
C013 C01K 1.567(12) . ?
C014 H014 0.9500 . ?
N2 C01C 1.468(10) . ?
C016 H016 0.9500 . ?
C016 C01C 1.404(14) . ?
C017 H0AA 0.9800 . ?
C017 HB 0.9800 . ?
C017 HC 0.9800 . ?
C018 H1AA 0.9800 . ?
C018 HD 0.9800 . ?
C018 HE 0.9800 . ?
C019 H019 1.0000 . ?
C01A H2AA 0.9900 . ?
C01A HF 0.9900 . ?
C01A C01G 1.514(10) . ?
C01B H3AA 0.9800 . ?
C01B HG 0.9800 . ?
C01B HH 0.9800 . ?
C01C C01N 1.382(12) . ?
C01D H01D 0.9800 . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01E H01G 0.9800 . ?
C01E H01H 0.9800 . ?
C01E H01I 0.9800 . ?
C01F H01J 0.9800 . ?
C01F H01K 0.9800 . ?
C01F H01L 0.9800 . ?
C01G H4AA 1.0000 . ?
C01H H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01H H01O 0.9800 . ?
C01I H01P 0.9800 . ?
C01I H01Q 0.9800 . ?
C01I H01R 0.9800 . ?
C01J H5AA 0.9800 . ?
C01J HI 0.9800 . ?
C01J HJ 0.9800 . ?
C01J C01L 1.543(11) . ?
C01K H01S 0.9800 . ?
C01K H01T 0.9800 . ?
C01K H01U 0.9800 . ?
C01L C01R 1.527(16) . ?
C01L C01S 1.556(12) . ?
C01M H01V 0.9800 . ?
C01M H01W 0.9800 . ?
C01M H01X 0.9800 . ?
C01N H6AA 0.9500 . ?
C01O H7AA 0.9800 . ?
C01O HK 0.9800 . ?
C01O HL 0.9800 . ?
C01P H01Y 0.9800 . ?
C01P HM 0.9800 . ?
C01P HN 0.9800 . ?
C01Q H01Z 0.9800 . ?
C01Q HO 0.9800 . ?
C01Q HP 0.9800 . ?
C01R H8AA 0.9800 . ?
C01R HQ 0.9800 . ?
C01R HR 0.9800 . ?
C01S H9AA 0.9800 . ?
C01S HS 0.9800 . ?
C01S HT 0.9800 . ?
C01T H0BA 0.9800 . ?
C01T HU 0.9800 . ?
C01T HV 0.9800 . ?
C01U H1BA 0.9800 . ?
C01U HW 0.9800 . ?
C01U HX 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O007 Si01 C013 103.9(3) . . ?
O007 Si01 C01I 107.5(3) . . ?
O007 Si01 C01P 109.7(3) . . ?
C01I Si01 C013 114.7(4) . . ?
C01P Si01 C013 111.6(4) . . ?
C01P Si01 C01I 109.2(5) . . ?
O009 Si02 C00K 106.0(3) . . ?
O009 Si02 C01E 110.7(3) . . ?
O009 Si02 C01Q 108.7(3) . . ?
C01E Si02 C00K 110.4(3) . . ?
C01E Si02 C01Q 111.6(4) . . ?
C01Q Si02 C00K 109.3(4) . . ?
O005 Si03 C00M 108.1(4) . . ?
O005 Si03 C018 110.8(3) . . ?
O005 Si03 C01L 105.5(3) . . ?
C00M Si03 C018 111.2(4) . . ?
C00M Si03 C01L 111.4(4) . . ?
C018 Si03 C01L 109.6(4) . . ?
O00B Si04 C00V 104.1(3) . . ?
O00B Si04 C017 109.5(4) . . ?
O00B Si04 C01O 108.0(3) . . ?
C00V Si04 C017 108.8(5) . . ?
C01O Si04 C00V 114.4(4) . . ?
C01O Si04 C017 111.7(5) . . ?
C00P O005 Si03 127.4(4) . . ?
C00R O007 Si01 120.8(4) . . ?
C00H O008 H008 109.5 . . ?
C00N O009 Si02 128.5(4) . . ?
C019 O00B Si04 121.3(4) . . ?
C01G O00C H00D 109.5 . . ?
C21 C20 N1 117.0(9) . . ?
C00Q C20 C21 121.8(7) . . ?
C00Q C20 N1 121.2(8) . . ?
H22A C22 H22B 108.0 . . ?
C00H C22 H22A 109.3 . . ?
C00H C22 H22B 109.3 . . ?
C00L C22 H22A 109.3 . . ?
C00L C22 H22B 109.3 . . ?
C00L C22 C00H 111.6(5) . . ?
C20 C21 H21 121.8 . . ?
C00Z C21 C20 116.3(7) . . ?
C00Z C21 H21 121.8 . . ?
O008 C00H C22 106.3(5) . . ?
O008 C00H H00H 108.4 . . ?
O008 C00H C00S 112.4(5) . . ?
C22 C00H H00H 108.4 . . ?
C00S C00H C22 112.9(5) . . ?
C00S C00H H00H 108.4 . . ?
O00F N1 C20 118.6(9) . . ?
O00F N1 O10 123.3(8) . . ?
O10 N1 C20 117.8(9) . . ?
C00Y C00K Si02 110.5(5) . . ?
C011 C00K Si02 108.1(6) . . ?
C011 C00K C00Y 110.7(7) . . ?
C01M C00K Si02 110.6(5) . . ?
C01M C00K C00Y 107.6(7) . . ?
C01M C00K C011 109.3(7) . . ?
O00A C00L C22 120.3(6) . . ?
O00A C00L C00N 117.7(5) . . ?
C22 C00L C00N 122.0(5) . . ?
Si03 C00M H00E 109.5 . . ?
Si03 C00M H00F 109.5 . . ?
Si03 C00M H00G 109.5 . . ?
H00E C00M H00F 109.5 . . ?
H00E C00M H00G 109.5 . . ?
H00F C00M H00G 109.5 . . ?
O009 C00N C00L 111.1(5) . . ?
O009 C00N H00N 108.1 . . ?
O009 C00N C00R 113.7(5) . . ?
C00L C00N H00N 108.1 . . ?
C00L C00N C00R 107.6(5) . . ?
C00R C00N H00N 108.1 . . ?
C00U C00O C01G 120.6(6) . . ?
C00W C00O C00U 118.9(6) . . ?
C00W C00O C01G 120.5(6) . . ?
O005 C00P H00P 108.7 . . ?
O005 C00P C00X 110.2(5) . . ?
O005 C00P C019 112.8(5) . . ?
C00X C00P H00P 108.7 . . ?
C00X C00P C019 107.7(5) . . ?
C019 C00P H00P 108.7 . . ?
C20 C00Q H00Q 118.6 . . ?
C20 C00Q C014 122.7(8) . . ?
C014 C00Q H00Q 118.6 . . ?
O007 C00R C00N 109.9(5) . . ?
O007 C00R H00R 108.5 . . ?
O007 C00R C01H 108.4(6) . . ?
C00N C00R H00R 108.5 . . ?
C01H C00R C00N 112.8(5) . . ?
C01H C00R H00R 108.5 . . ?
C00Z C00S C00H 119.7(6) . . ?
C014 C00S C00H 121.2(6) . . ?
C014 C00S C00Z 119.2(6) . . ?
C00O C00U H00U 119.3 . . ?
C00O C00U C016 121.4(7) . . ?
C016 C00U H00U 119.3 . . ?
C01B C00V Si04 111.6(7) . . ?
C01B C00V C01T 107.9(8) . . ?
C01B C00V C01U 108.1(9) . . ?
C01T C00V Si04 109.5(7) . . ?
C01U C00V Si04 111.4(7) . . ?
C01U C00V C01T 108.2(8) . . ?
C00O C00W H00W 119.3 . . ?
C01N C00W C00O 121.5(7) . . ?
C01N C00W H00W 119.3 . . ?
O006 C00X C00P 117.0(5) . . ?
O006 C00X C01A 121.6(6) . . ?
C00P C00X C01A 121.4(5) . . ?
C00K C00Y H00A 109.5 . . ?
C00K C00Y H00B 109.5 . . ?
C00K C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C21 C00Z C00S 121.1(6) . . ?
C21 C00Z H00Z 119.4 . . ?
C00S C00Z H00Z 119.4 . . ?
H01 C010 H 109.5 . . ?
H01 C010 HA 109.5 . . ?
H C010 HA 109.5 . . ?
C019 C010 H01 109.5 . . ?
C019 C010 H 109.5 . . ?
C019 C010 HA 109.5 . . ?
C00K C011 H01A 109.5 . . ?
C00K C011 H01B 109.5 . . ?
C00K C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C01D C013 Si01 108.0(6) . . ?
C01D C013 C01K 109.8(6) . . ?
C01F C013 Si01 108.5(6) . . ?
C01F C013 C01D 111.5(8) . . ?
C01F C013 C01K 110.1(8) . . ?
C01K C013 Si01 109.0(6) . . ?
C00Q C014 C00S 118.8(7) . . ?
C00Q C014 H014 120.6 . . ?
C00S C014 H014 120.6 . . ?
O00J N2 C01C 116.2(9) . . ?
O11 N2 O00J 127.0(8) . . ?
O11 N2 C01C 116.8(10) . . ?
C00U C016 H016 121.8 . . ?
C01C C016 C00U 116.5(8) . . ?
C01C C016 H016 121.8 . . ?
Si04 C017 H0AA 109.5 . . ?
Si04 C017 HB 109.5 . . ?
Si04 C017 HC 109.5 . . ?
H0AA C017 HB 109.5 . . ?
H0AA C017 HC 109.5 . . ?
HB C017 HC 109.5 . . ?
Si03 C018 H1AA 109.5 . . ?
Si03 C018 HD 109.5 . . ?
Si03 C018 HE 109.5 . . ?
H1AA C018 HD 109.5 . . ?
H1AA C018 HE 109.5 . . ?
HD C018 HE 109.5 . . ?
O00B C019 C00P 109.5(5) . . ?
O00B C019 C010 109.0(6) . . ?
O00B C019 H019 108.2 . . ?
C00P C019 H019 108.2 . . ?
C010 C019 C00P 113.6(5) . . ?
C010 C019 H019 108.2 . . ?
C00X C01A H2AA 109.5 . . ?
C00X C01A HF 109.5 . . ?
H2AA C01A HF 108.1 . . ?
C01G C01A C00X 110.8(6) . . ?
C01G C01A H2AA 109.5 . . ?
C01G C01A HF 109.5 . . ?
C00V C01B H3AA 109.5 . . ?
C00V C01B HG 109.5 . . ?
C00V C01B HH 109.5 . . ?
H3AA C01B HG 109.5 . . ?
H3AA C01B HH 109.5 . . ?
HG C01B HH 109.5 . . ?
C016 C01C N2 117.5(8) . . ?
C01N C01C N2 119.1(8) . . ?
C01N C01C C016 123.4(7) . . ?
C013 C01D H01D 109.5 . . ?
C013 C01D H01E 109.5 . . ?
C013 C01D H01F 109.5 . . ?
H01D C01D H01E 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
Si02 C01E H01G 109.5 . . ?
Si02 C01E H01H 109.5 . . ?
Si02 C01E H01I 109.5 . . ?
H01G C01E H01H 109.5 . . ?
H01G C01E H01I 109.5 . . ?
H01H C01E H01I 109.5 . . ?
C013 C01F H01J 109.5 . . ?
C013 C01F H01K 109.5 . . ?
C013 C01F H01L 109.5 . . ?
H01J C01F H01K 109.5 . . ?
H01J C01F H01L 109.5 . . ?
H01K C01F H01L 109.5 . . ?
O00C C01G C00O 113.3(5) . . ?
O00C C01G C01A 104.3(6) . . ?
O00C C01G H4AA 109.0 . . ?
C00O C01G C01A 112.1(5) . . ?
C00O C01G H4AA 109.0 . . ?
C01A C01G H4AA 109.0 . . ?
C00R C01H H01M 109.5 . . ?
C00R C01H H01N 109.5 . . ?
C00R C01H H01O 109.5 . . ?
H01M C01H H01N 109.5 . . ?
H01M C01H H01O 109.5 . . ?
H01N C01H H01O 109.5 . . ?
Si01 C01I H01P 109.5 . . ?
Si01 C01I H01Q 109.5 . . ?
Si01 C01I H01R 109.5 . . ?
H01P C01I H01Q 109.5 . . ?
H01P C01I H01R 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
H5AA C01J HI 109.5 . . ?
H5AA C01J HJ 109.5 . . ?
HI C01J HJ 109.5 . . ?
C01L C01J H5AA 109.5 . . ?
C01L C01J HI 109.5 . . ?
C01L C01J HJ 109.5 . . ?
C013 C01K H01S 109.5 . . ?
C013 C01K H01T 109.5 . . ?
C013 C01K H01U 109.5 . . ?
H01S C01K H01T 109.5 . . ?
H01S C01K H01U 109.5 . . ?
H01T C01K H01U 109.5 . . ?
C01J C01L Si03 110.1(5) . . ?
C01J C01L C01S 109.0(7) . . ?
C01R C01L Si03 110.1(6) . . ?
C01R C01L C01J 108.1(8) . . ?
C01R C01L C01S 109.5(9) . . ?
C01S C01L Si03 109.9(6) . . ?
C00K C01M H01V 109.5 . . ?
C00K C01M H01W 109.5 . . ?
C00K C01M H01X 109.5 . . ?
H01V C01M H01W 109.5 . . ?
H01V C01M H01X 109.5 . . ?
H01W C01M H01X 109.5 . . ?
C00W C01N C01C 118.4(8) . . ?
C00W C01N H6AA 120.8 . . ?
C01C C01N H6AA 120.8 . . ?
Si04 C01O H7AA 109.5 . . ?
Si04 C01O HK 109.5 . . ?
Si04 C01O HL 109.5 . . ?
H7AA C01O HK 109.5 . . ?
H7AA C01O HL 109.5 . . ?
HK C01O HL 109.5 . . ?
Si01 C01P H01Y 109.5 . . ?
Si01 C01P HM 109.5 . . ?
Si01 C01P HN 109.5 . . ?
H01Y C01P HM 109.5 . . ?
H01Y C01P HN 109.5 . . ?
HM C01P HN 109.5 . . ?
Si02 C01Q H01Z 109.5 . . ?
Si02 C01Q HO 109.5 . . ?
Si02 C01Q HP 109.5 . . ?
H01Z C01Q HO 109.5 . . ?
H01Z C01Q HP 109.5 . . ?
HO C01Q HP 109.5 . . ?
C01L C01R H8AA 109.5 . . ?
C01L C01R HQ 109.5 . . ?
C01L C01R HR 109.5 . . ?
H8AA C01R HQ 109.5 . . ?
H8AA C01R HR 109.5 . . ?
HQ C01R HR 109.5 . . ?
C01L C01S H9AA 109.5 . . ?
C01L C01S HS 109.5 . . ?
C01L C01S HT 109.5 . . ?
H9AA C01S HS 109.5 . . ?
H9AA C01S HT 109.5 . . ?
HS C01S HT 109.5 . . ?
C00V C01T H0BA 109.5 . . ?
C00V C01T HU 109.5 . . ?
C00V C01T HV 109.5 . . ?
H0BA C01T HU 109.5 . . ?
H0BA C01T HV 109.5 . . ?
HU C01T HV 109.5 . . ?
C00V C01U H1BA 109.5 . . ?
C00V C01U HW 109.5 . . ?
C00V C01U HX 109.5 . . ?
H1BA C01U HW 109.5 . . ?
H1BA C01U HX 109.5 . . ?
HW C01U HX 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.020 0.325 0.444 7.4 0.2 ?
2 0.020 0.675 0.944 7.4 0.2 ?
3 0.225 0.287 0.069 9.0 0.1 ?
4 0.275 0.288 0.569 9.0 0.1 ?
5 0.480 0.675 0.444 7.4 0.2 ?
6 0.520 0.325 0.944 7.4 0.2 ?
7 0.725 0.712 0.069 9.0 0.1 ?
8 0.775 0.712 0.569 9.0 0.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
