# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_0611dl2
_database_code_depnum_ccdc_archive 'CCDC 2194996'
loop_
_audit_author_name
_audit_author_address
'Donghyeon Lee'
;Osaka University
Japan
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27.50 H35 N O2 Si'
_chemical_formula_sum            'C27.50 H35 N O2 Si'
_chemical_formula_weight         439.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.2116(14)
_cell_length_b                   19.3311(19)
_cell_length_c                   9.9202(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2725.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7274
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.4

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            15527
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6127
_reflns_number_gt                4730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.985

_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       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.1124P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1710 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6127
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1602
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_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
Si01 Si 0.81755(6) 0.35713(4) 0.76487(8) 0.0541(2) Uani 1 1 d . . . . .
O002 O 0.47065(17) 0.31884(14) 0.8145(3) 0.0772(7) Uani 1 1 d . . . . .
N1 N 0.61438(17) 0.29678(12) 0.7217(3) 0.0549(6) Uani 1 1 d . . . . .
H28 H 0.646410 0.302195 0.648922 0.066 Uiso 1 1 calc R U . . .
O3 O 0.8936(2) 0.26104(14) 0.9850(3) 0.0835(8) Uani 1 1 d . . . . .
H29 H 0.916556 0.230927 1.033018 0.125 Uiso 1 1 calc R U . . .
C005 C 0.8025(2) 0.24539(15) 0.9587(3) 0.0564(7) Uani 1 1 d . . . . .
C006 C 0.6628(2) 0.26477(14) 0.8324(3) 0.0529(7) Uani 1 1 d . . . . .
C7 C 0.4939(2) 0.34707(16) 0.5847(3) 0.0569(7) Uani 1 1 d . . . . .
C8 C 0.7562(3) 0.19409(16) 1.0321(3) 0.0628(8) Uani 1 1 d . . . . .
H1 H 0.788137 0.169962 1.099155 0.075 Uiso 1 1 calc R U . . .
C9 C 0.7565(2) 0.28305(14) 0.8566(3) 0.0483(6) Uani 1 1 d . . . . .
C00A C 0.5240(2) 0.31950(15) 0.7184(3) 0.0559(7) Uani 1 1 d . . . . .
C00B C 0.7902(2) 0.34752(15) 0.5794(3) 0.0492(6) Uani 1 1 d . . . . .
C00C C 0.4304(4) 0.4005(2) 0.3370(5) 0.0901(13) Uani 1 1 d . . . . .
C00D C 0.8047(3) 0.28288(18) 0.5193(3) 0.0696(9) Uani 1 1 d . . . . .
H2 H 0.824480 0.246211 0.572895 0.084 Uiso 1 1 calc R U . . .
C00E C 0.6647(3) 0.17942(18) 1.0058(4) 0.0742(10) Uani 1 1 d . . . . .
H3 H 0.634148 0.145328 1.055405 0.089 Uiso 1 1 calc R U . . .
C00F C 0.5276(3) 0.3216(2) 0.4636(4) 0.0767(10) Uani 1 1 d . . . . .
H4 H 0.571572 0.285976 0.463410 0.092 Uiso 1 1 calc R U . . .
C00G C 0.4957(3) 0.3492(2) 0.3416(4) 0.0849(11) Uani 1 1 d . . . . .
H5 H 0.519902 0.331879 0.261233 0.102 Uiso 1 1 calc R U . . .
C00H C 0.7595(4) 0.39912(17) 0.4936(4) 0.0783(11) Uani 1 1 d . . . . .
H6 H 0.747154 0.442726 0.529063 0.094 Uiso 1 1 calc R U . . .
C00I C 0.6163(2) 0.21442(17) 0.9063(4) 0.0685(9) Uani 1 1 d . . . . .
H7 H 0.553428 0.204383 0.889105 0.082 Uiso 1 1 calc R U . . .
C00J C 0.7907(3) 0.2716(2) 0.3840(4) 0.0853(12) Uani 1 1 d . . . . .
H8 H 0.800326 0.227761 0.347860 0.102 Uiso 1 1 calc R U . . .
C00K C 0.7465(4) 0.3884(2) 0.3573(4) 0.0947(15) Uani 1 1 d . . . . .
H9 H 0.726756 0.424672 0.302572 0.114 Uiso 1 1 calc R U . . .
C00L C 0.9486(3) 0.3523(3) 0.7714(4) 0.0950(14) Uani 1 1 d . . . . .
H10 H 0.968731 0.306906 0.744609 0.143 Uiso 1 1 calc R U . . .
H11 H 0.969634 0.361421 0.861598 0.143 Uiso 1 1 calc R U . . .
H12 H 0.974949 0.386040 0.711220 0.143 Uiso 1 1 calc R U . . .
C00M C 0.7625(4) 0.3248(2) 0.3027(4) 0.0890(12) Uani 1 1 d . . . . .
H13 H 0.754377 0.317673 0.210690 0.107 Uiso 1 1 calc R U . . .
C00N C 0.7766(4) 0.44230(17) 0.8427(4) 0.0827(13) Uani 1 1 d . . . . .
C00O C 0.4269(4) 0.3975(2) 0.5800(5) 0.0950(13) Uani 1 1 d . . . . .
H14 H 0.401120 0.414222 0.659750 0.114 Uiso 1 1 calc R U . . .
C00P C 0.3966(5) 0.4241(3) 0.4569(7) 0.135(2) Uani 1 1 d . . . . .
H15 H 0.351781 0.459115 0.456633 0.162 Uiso 1 1 calc R U . . .
C00Q C 0.8281(5) 0.5037(2) 0.7741(5) 0.1179(19) Uani 1 1 d . . . . .
H16 H 0.786419 0.542736 0.768987 0.177 Uiso 1 1 calc R U . . .
H17 H 0.847062 0.490549 0.684824 0.177 Uiso 1 1 calc R U . . .
H18 H 0.882633 0.515946 0.825987 0.177 Uiso 1 1 calc R U . . .
C00R C 0.6688(5) 0.4532(2) 0.8300(6) 0.1079(17) Uani 1 1 d . . . . .
H19 H 0.650451 0.492822 0.881946 0.162 Uiso 1 1 calc R U . . .
H20 H 0.636644 0.412943 0.863169 0.162 Uiso 1 1 calc R U . . .
H21 H 0.652688 0.460413 0.737121 0.162 Uiso 1 1 calc R U . . .
C00S C 0.8045(7) 0.4405(3) 0.9921(5) 0.145(3) Uani 1 1 d . . . . .
H22 H 0.783160 0.481930 1.035626 0.217 Uiso 1 1 calc R U . . .
H23 H 0.871734 0.437268 0.999610 0.217 Uiso 1 1 calc R U . . .
H24 H 0.776127 0.401001 1.034520 0.217 Uiso 1 1 calc R U . . .
C00T C 0.3952(6) 0.4294(4) 0.2033(7) 0.145(3) Uani 1 1 d . . . . .
H25 H 0.327641 0.430636 0.203744 0.218 Uiso 1 1 calc R U . . .
H26 H 0.416476 0.400443 0.130841 0.218 Uiso 1 1 calc R U . . .
H27 H 0.419181 0.475410 0.190980 0.218 Uiso 1 1 calc R U . . .
C10 C 0.5409(13) 0.0549(8) 0.680(2) 0.300(8) Uiso 1 1 d . . . . .
H30 H 0.579602 0.034248 0.749991 0.360 Uiso 1 1 calc R U . . .
H31 H 0.490788 0.080495 0.723761 0.360 Uiso 1 1 calc R U . . .
C11 C 0.500000 0.000000 0.597(3) 0.358(16) Uiso 1 2 d S . P . .
H32 H 0.548396 -0.019521 0.539832 0.430 Uiso 0.5 1 calc R U P . .
H33 H 0.451604 0.019520 0.539831 0.430 Uiso 0.5 1 calc R U P . .
C12 C 0.6067(12) 0.1095(7) 0.5890(13) 0.269(6) Uiso 1 1 d . . . . .
H34 H 0.610111 0.093298 0.497594 0.404 Uiso 1 1 calc R U . . .
H35 H 0.668869 0.111723 0.626428 0.404 Uiso 1 1 calc R U . . .
H36 H 0.578681 0.154649 0.590613 0.404 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
Si01 C00L 1.866(4) . ?
Si01 C00B 1.890(3) . ?
Si01 C9 1.906(3) . ?
Si01 C00N 1.909(4) . ?
O002 C00A 1.218(4) . ?
N1 C00A 1.358(4) . ?
N1 C006 1.436(4) . ?
N1 H28 0.8600 . ?
O3 C005 1.355(4) . ?
O3 H29 0.8200 . ?
C005 C8 1.395(4) . ?
C005 C9 1.408(4) . ?
C006 C00I 1.386(4) . ?
C006 C9 1.398(4) . ?
C7 C00O 1.363(5) . ?
C7 C00F 1.383(5) . ?
C7 C00A 1.492(4) . ?
C8 C00E 1.357(5) . ?
C8 H1 0.9300 . ?
C00B C00H 1.382(4) . ?
C00B C00D 1.400(4) . ?
C00C C00G 1.359(7) . ?
C00C C00P 1.362(8) . ?
C00C C00T 1.524(6) . ?
C00D C00J 1.374(5) . ?
C00D H2 0.9300 . ?
C00E C00I 1.380(5) . ?
C00E H3 0.9300 . ?
C00F C00G 1.398(5) . ?
C00F H4 0.9300 . ?
C00G H5 0.9300 . ?
C00H C00K 1.381(5) . ?
C00H H6 0.9300 . ?
C00I H7 0.9300 . ?
C00J C00M 1.368(6) . ?
C00J H8 0.9300 . ?
C00K C00M 1.362(6) . ?
C00K H9 0.9300 . ?
C00L H10 0.9600 . ?
C00L H11 0.9600 . ?
C00L H12 0.9600 . ?
C00M H13 0.9300 . ?
C00N C00S 1.535(6) . ?
C00N C00R 1.552(8) . ?
C00N C00Q 1.552(6) . ?
C00O C00P 1.393(7) . ?
C00O H14 0.9300 . ?
C00P H15 0.9300 . ?
C00Q H16 0.9600 . ?
C00Q H17 0.9600 . ?
C00Q H18 0.9600 . ?
C00R H19 0.9600 . ?
C00R H20 0.9600 . ?
C00R H21 0.9600 . ?
C00S H22 0.9600 . ?
C00S H23 0.9600 . ?
C00S H24 0.9600 . ?
C00T H25 0.9600 . ?
C00T H26 0.9600 . ?
C00T H27 0.9600 . ?
C10 C11 1.462(19) . ?
C10 C12 1.675(18) . ?
C10 H30 0.9700 . ?
C10 H31 0.9700 . ?
C11 H32 0.9700 . ?
C11 H33 0.9700 . ?
C12 H34 0.9600 . ?
C12 H35 0.9600 . ?
C12 H36 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
C00L Si01 C00B 103.54(17) . . ?
C00L Si01 C9 113.61(17) . . ?
C00B Si01 C9 107.29(12) . . ?
C00L Si01 C00N 109.5(2) . . ?
C00B Si01 C00N 114.56(15) . . ?
C9 Si01 C00N 108.44(16) . . ?
C00A N1 C006 127.7(3) . . ?
C00A N1 H28 116.2 . . ?
C006 N1 H28 116.2 . . ?
C005 O3 H29 109.5 . . ?
O3 C005 C8 120.5(3) . . ?
O3 C005 C9 117.8(3) . . ?
C8 C005 C9 121.6(3) . . ?
C00I C006 C9 122.7(3) . . ?
C00I C006 N1 118.6(3) . . ?
C9 C006 N1 118.6(2) . . ?
C00O C7 C00F 117.8(3) . . ?
C00O C7 C00A 119.0(3) . . ?
C00F C7 C00A 123.1(3) . . ?
C00E C8 C005 120.0(3) . . ?
C00E C8 H1 120.0 . . ?
C005 C8 H1 120.0 . . ?
C006 C9 C005 115.8(2) . . ?
C006 C9 Si01 122.8(2) . . ?
C005 C9 Si01 121.3(2) . . ?
O002 C00A N1 124.5(3) . . ?
O002 C00A C7 121.5(3) . . ?
N1 C00A C7 114.1(3) . . ?
C00H C00B C00D 115.4(3) . . ?
C00H C00B Si01 126.4(2) . . ?
C00D C00B Si01 118.2(2) . . ?
C00G C00C C00P 117.1(4) . . ?
C00G C00C C00T 121.4(5) . . ?
C00P C00C C00T 121.4(5) . . ?
C00J C00D C00B 122.5(3) . . ?
C00J C00D H2 118.8 . . ?
C00B C00D H2 118.8 . . ?
C8 C00E C00I 120.9(3) . . ?
C8 C00E H3 119.6 . . ?
C00I C00E H3 119.6 . . ?
C7 C00F C00G 120.3(4) . . ?
C7 C00F H4 119.9 . . ?
C00G C00F H4 119.9 . . ?
C00C C00G C00F 121.9(4) . . ?
C00C C00G H5 119.0 . . ?
C00F C00G H5 119.0 . . ?
C00K C00H C00B 122.5(3) . . ?
C00K C00H H6 118.8 . . ?
C00B C00H H6 118.8 . . ?
C00E C00I C006 119.0(3) . . ?
C00E C00I H7 120.5 . . ?
C006 C00I H7 120.5 . . ?
C00M C00J C00D 119.9(4) . . ?
C00M C00J H8 120.0 . . ?
C00D C00J H8 120.0 . . ?
C00M C00K C00H 120.2(4) . . ?
C00M C00K H9 119.9 . . ?
C00H C00K H9 119.9 . . ?
Si01 C00L H10 109.5 . . ?
Si01 C00L H11 109.5 . . ?
H10 C00L H11 109.5 . . ?
Si01 C00L H12 109.5 . . ?
H10 C00L H12 109.5 . . ?
H11 C00L H12 109.5 . . ?
C00K C00M C00J 119.5(3) . . ?
C00K C00M H13 120.2 . . ?
C00J C00M H13 120.2 . . ?
C00S C00N C00R 109.6(5) . . ?
C00S C00N C00Q 108.6(4) . . ?
C00R C00N C00Q 109.0(4) . . ?
C00S C00N Si01 107.0(3) . . ?
C00R C00N Si01 112.6(3) . . ?
C00Q C00N Si01 109.8(3) . . ?
C7 C00O C00P 120.6(5) . . ?
C7 C00O H14 119.7 . . ?
C00P C00O H14 119.7 . . ?
C00C C00P C00O 122.2(4) . . ?
C00C C00P H15 118.9 . . ?
C00O C00P H15 118.9 . . ?
C00N C00Q H16 109.5 . . ?
C00N C00Q H17 109.5 . . ?
H16 C00Q H17 109.5 . . ?
C00N C00Q H18 109.5 . . ?
H16 C00Q H18 109.5 . . ?
H17 C00Q H18 109.5 . . ?
C00N C00R H19 109.5 . . ?
C00N C00R H20 109.5 . . ?
H19 C00R H20 109.5 . . ?
C00N C00R H21 109.5 . . ?
H19 C00R H21 109.5 . . ?
H20 C00R H21 109.5 . . ?
C00N C00S H22 109.5 . . ?
C00N C00S H23 109.5 . . ?
H22 C00S H23 109.5 . . ?
C00N C00S H24 109.5 . . ?
H22 C00S H24 109.5 . . ?
H23 C00S H24 109.5 . . ?
C00C C00T H25 109.5 . . ?
C00C C00T H26 109.5 . . ?
H25 C00T H26 109.5 . . ?
C00C C00T H27 109.5 . . ?
H25 C00T H27 109.5 . . ?
H26 C00T H27 109.5 . . ?
C11 C10 C12 112.1(16) . . ?
C11 C10 H30 109.2 . . ?
C12 C10 H30 109.2 . . ?
C11 C10 H31 109.2 . . ?
C12 C10 H31 109.2 . . ?
H30 C10 H31 107.9 . . ?
C10 C11 C10 112(3) . 2_655 ?
C10 C11 H32 109.3 . . ?
C10 C11 H32 109.3 2_655 . ?
C10 C11 H33 109.3 . . ?
C10 C11 H33 109.3 2_655 . ?
H32 C11 H33 108.0 . . ?
C10 C12 H34 109.5 . . ?
C10 C12 H35 109.5 . . ?
H34 C12 H35 109.5 . . ?
C10 C12 H36 109.5 . . ?
H34 C12 H36 109.5 . . ?
H35 C12 H36 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
C00A N1 C006 C00I 43.6(5) . . . . ?
C00A N1 C006 C9 -139.8(3) . . . . ?
O3 C005 C8 C00E 179.3(3) . . . . ?
C9 C005 C8 C00E 0.1(5) . . . . ?
C00I C006 C9 C005 2.0(4) . . . . ?
N1 C006 C9 C005 -174.5(3) . . . . ?
C00I C006 C9 Si01 -174.9(3) . . . . ?
N1 C006 C9 Si01 8.6(4) . . . . ?
O3 C005 C9 C006 179.6(3) . . . . ?
C8 C005 C9 C006 -1.2(4) . . . . ?
O3 C005 C9 Si01 -3.5(4) . . . . ?
C8 C005 C9 Si01 175.8(2) . . . . ?
C006 N1 C00A O002 3.8(5) . . . . ?
C006 N1 C00A C7 -177.0(3) . . . . ?
C00O C7 C00A O002 28.7(5) . . . . ?
C00F C7 C00A O002 -148.0(4) . . . . ?
C00O C7 C00A N1 -150.5(4) . . . . ?
C00F C7 C00A N1 32.7(4) . . . . ?
C00L Si01 C00B C00H -107.4(4) . . . . ?
C9 Si01 C00B C00H 132.2(3) . . . . ?
C00N Si01 C00B C00H 11.8(4) . . . . ?
C00L Si01 C00B C00D 70.4(3) . . . . ?
C9 Si01 C00B C00D -50.0(3) . . . . ?
C00N Si01 C00B C00D -170.4(3) . . . . ?
C00H C00B C00D C00J 0.9(6) . . . . ?
Si01 C00B C00D C00J -177.1(4) . . . . ?
C005 C8 C00E C00I 0.3(6) . . . . ?
C00O C7 C00F C00G 2.4(6) . . . . ?
C00A C7 C00F C00G 179.2(4) . . . . ?
C00P C00C C00G C00F -0.3(8) . . . . ?
C00T C00C C00G C00F -179.1(5) . . . . ?
C7 C00F C00G C00C -1.0(7) . . . . ?
C00D C00B C00H C00K -1.8(6) . . . . ?
Si01 C00B C00H C00K 176.1(4) . . . . ?
C8 C00E C00I C006 0.5(6) . . . . ?
C9 C006 C00I C00E -1.7(5) . . . . ?
N1 C006 C00I C00E 174.8(3) . . . . ?
C00B C00D C00J C00M 0.7(7) . . . . ?
C00B C00H C00K C00M 1.1(8) . . . . ?
C00H C00K C00M C00J 0.6(8) . . . . ?
C00D C00J C00M C00K -1.5(8) . . . . ?
C00F C7 C00O C00P -2.6(8) . . . . ?
C00A C7 C00O C00P -179.5(5) . . . . ?
C00G C00C C00P C00O 0.1(10) . . . . ?
C00T C00C C00P C00O 178.9(6) . . . . ?
C7 C00O C00P C00C 1.4(10) . . . . ?
C12 C10 C11 C10 168.4(14) . . . 2_655 ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_101921
_database_code_depnum_ccdc_archive 'CCDC 2194998'
loop_
_audit_author_name
_audit_author_address
'Donghyeon Lee'
;Osaka University
Japan
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H29 N O2 Si'
_chemical_formula_sum            'C30 H29 N O2 Si'
_chemical_formula_weight         463.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   9.521(3)
_cell_length_b                   12.367(3)
_cell_length_c                   11.509(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.719(6)
_cell_angle_gamma                90
_cell_volume                     1250.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2006
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      27.3

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.121
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            22935
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.536
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5645
_reflns_number_gt                3855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.988

_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       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0586P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1376 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5645
_refine_ls_number_parameters     311
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_restrained_S_all      0.908
_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
Si01 Si 0.31686(13) 0.46263(8) 0.34484(11) 0.0266(3) Uani 1 1 d . . . . .
O002 O 0.4999(3) 0.4496(2) 0.4448(3) 0.0329(7) Uani 1 1 d . . . . .
O003 O 1.1748(3) 0.3642(2) 0.8343(3) 0.0396(8) Uani 1 1 d . . . . .
N004 N 0.4861(4) 0.5085(3) 0.6334(3) 0.0296(8) Uani 1 1 d . . . . .
C005 C 0.5572(4) 0.4679(4) 0.5685(4) 0.0254(9) Uani 1 1 d . . . . .
C006 C -0.0426(5) 0.5436(3) 0.2879(4) 0.0286(10) Uani 1 1 d . . . . .
C007 C 1.0264(5) 0.3836(3) 0.7616(4) 0.0310(11) Uani 1 1 d . . . . .
C008 C 0.0765(5) 0.5551(3) 0.4171(4) 0.0295(10) Uani 1 1 d . . . . .
C009 C 0.7962(5) 0.3769(3) 0.5760(4) 0.0290(10) Uani 1 1 d . . . . .
H1 H 0.743643 0.352536 0.491956 0.035 Uiso 1 1 calc R U . . .
C00A C 0.3318(5) 0.5399(3) 0.5783(4) 0.0267(9) Uani 1 1 d . . . . .
C00B C -0.1767(5) 0.4866(3) 0.2702(5) 0.0352(11) Uani 1 1 d . . . . .
H2 H -0.186768 0.450768 0.339528 0.042 Uiso 1 1 calc R U . . .
C00C C 0.9488(5) 0.3512(3) 0.6398(4) 0.0313(11) Uani 1 1 d . . . . .
H3 H 1.000115 0.310473 0.598235 0.038 Uiso 1 1 calc R U . . .
C00D C -0.0334(5) 0.5951(3) 0.1831(4) 0.0304(10) Uani 1 1 d . . . . .
H4 H 0.055649 0.634798 0.192394 0.036 Uiso 1 1 calc R U . . .
C00E C 0.3586(5) 0.6659(3) 0.2514(5) 0.0312(11) Uani 1 1 d . . . . .
H5 H 0.384645 0.688762 0.335951 0.037 Uiso 1 1 calc R U . . .
C00F C 0.7196(5) 0.4384(3) 0.6348(4) 0.0268(9) Uani 1 1 d . . . . .
C00G C 0.2317(5) 0.5255(3) 0.4517(4) 0.0290(10) Uani 1 1 d . . . . .
C00H C 0.3217(4) 0.5568(3) 0.2193(4) 0.0261(9) Uani 1 1 d . . . . .
C00I C 0.9488(5) 0.4444(3) 0.8225(4) 0.0316(10) Uani 1 1 d . . . . .
H6 H 1.000544 0.467414 0.907171 0.038 Uiso 1 1 calc R U . . .
C00J C 0.2893(5) 0.5270(3) 0.0967(4) 0.0299(10) Uani 1 1 d . . . . .
H7 H 0.267613 0.453239 0.073703 0.036 Uiso 1 1 calc R U . . .
C00K C 0.0286(5) 0.5981(3) 0.5079(4) 0.0314(10) Uani 1 1 d . . . . .
H8 H -0.075876 0.615416 0.485040 0.038 Uiso 1 1 calc R U . . .
C00L C 0.7988(5) 0.4699(3) 0.7583(4) 0.0305(9) Uani 1 1 d . . . . .
H9 H 0.747281 0.510449 0.799937 0.037 Uiso 1 1 calc R U . . .
C00M C -0.2938(5) 0.4821(4) 0.1536(5) 0.0399(12) Uani 1 1 d . . . . .
H10 H -0.384023 0.443630 0.143893 0.048 Uiso 1 1 calc R U . . .
C00N C 0.2790(5) 0.5878(3) 0.6649(4) 0.0330(10) Uani 1 1 d . . . . .
H11 H 0.348289 0.600650 0.748872 0.040 Uiso 1 1 calc R U . . .
C00O C 0.2540(5) 0.3188(3) 0.2934(4) 0.0314(10) Uani 1 1 d . . . . .
C00P C 0.3573(5) 0.7401(4) 0.1615(5) 0.0409(12) Uani 1 1 d . . . . .
H12 H 0.382291 0.813490 0.184926 0.049 Uiso 1 1 calc R U . . .
C00Q C 1.2636(5) 0.3095(4) 0.7765(5) 0.0417(12) Uani 1 1 d . . . . .
H18 H 1.220353 0.237649 0.748417 0.063 Uiso 1 1 calc R U . . .
H19 H 1.368662 0.301949 0.837676 0.063 Uiso 1 1 calc R U . . .
H20 H 1.262647 0.351367 0.703951 0.063 Uiso 1 1 calc R U . . .
C00R C 0.1292(5) 0.6160(3) 0.6298(4) 0.0347(11) Uani 1 1 d . . . . .
H13 H 0.094852 0.647821 0.689233 0.042 Uiso 1 1 calc R U . . .
C00S C 0.3203(5) 0.7092(4) 0.0384(5) 0.0403(12) Uani 1 1 d . . . . .
H14 H 0.317243 0.761162 -0.023247 0.048 Uiso 1 1 calc R U . . .
C00T C 0.0972(5) 0.3072(4) 0.1910(5) 0.0384(11) Uani 1 1 d . . . . .
H21 H 0.074830 0.230456 0.171311 0.058 Uiso 1 1 calc R U . . .
H22 H 0.093480 0.345565 0.115356 0.058 Uiso 1 1 calc R U . . .
H23 H 0.021516 0.338099 0.219859 0.058 Uiso 1 1 calc R U . . .
C00U C 0.3732(6) 0.2674(3) 0.2490(5) 0.0390(12) Uani 1 1 d . . . . .
H24 H 0.352075 0.189944 0.233870 0.059 Uiso 1 1 calc R U . . .
H25 H 0.475383 0.277299 0.314135 0.059 Uiso 1 1 calc R U . . .
H26 H 0.367477 0.302337 0.170888 0.059 Uiso 1 1 calc R U . . .
C00V C -0.2828(5) 0.5323(4) 0.0506(5) 0.0414(12) Uani 1 1 d . . . . .
H15 H -0.363677 0.528096 -0.029879 0.050 Uiso 1 1 calc R U . . .
C00W C 0.2601(6) 0.2590(4) 0.4125(5) 0.0433(13) Uani 1 1 d . . . . .
H27 H 0.181437 0.287907 0.439132 0.065 Uiso 1 1 calc R U . . .
H28 H 0.360493 0.269323 0.479985 0.065 Uiso 1 1 calc R U . . .
H29 H 0.242185 0.181669 0.394089 0.065 Uiso 1 1 calc R U . . .
C00X C 0.2873(5) 0.6012(4) 0.0048(4) 0.0369(11) Uani 1 1 d . . . . .
H16 H 0.263750 0.578375 -0.079462 0.044 Uiso 1 1 calc R U . . .
C00Y C -0.1504(5) 0.5894(4) 0.0672(5) 0.0364(11) Uani 1 1 d . . . . .
H17 H -0.140989 0.624902 -0.002718 0.044 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
Si01 O002 1.684(3) . ?
Si01 C00H 1.869(4) . ?
Si01 C00G 1.883(4) . ?
Si01 C00O 1.897(4) . ?
O002 C005 1.333(5) . ?
O003 C007 1.357(5) . ?
O003 C00Q 1.432(5) . ?
N004 C005 1.288(5) . ?
N004 C00A 1.411(5) . ?
C005 C00F 1.481(6) . ?
C006 C00D 1.396(6) . ?
C006 C00B 1.402(6) . ?
C006 C008 1.488(6) . ?
C007 C00C 1.368(6) . ?
C007 C00I 1.415(6) . ?
C008 C00K 1.397(6) . ?
C008 C00G 1.421(6) . ?
C009 C00C 1.388(6) . ?
C009 C00F 1.396(6) . ?
C009 H1 0.9500 . ?
C00A C00N 1.409(6) . ?
C00A C00G 1.410(6) . ?
C00B C00M 1.375(6) . ?
C00B H2 0.9500 . ?
C00C H3 0.9500 . ?
C00D C00Y 1.370(6) . ?
C00D H4 0.9500 . ?
C00E C00P 1.379(6) . ?
C00E C00H 1.408(6) . ?
C00E H5 0.9500 . ?
C00F C00L 1.383(6) . ?
C00H C00J 1.373(6) . ?
C00I C00L 1.368(6) . ?
C00I H6 0.9500 . ?
C00J C00X 1.395(6) . ?
C00J H7 0.9500 . ?
C00K C00R 1.377(6) . ?
C00K H8 0.9500 . ?
C00L H9 0.9500 . ?
C00M C00V 1.378(7) . ?
C00M H10 0.9500 . ?
C00N C00R 1.369(6) . ?
C00N H11 0.9500 . ?
C00O C00T 1.510(6) . ?
C00O C00W 1.538(6) . ?
C00O C00U 1.550(6) . ?
C00P C00S 1.375(7) . ?
C00P H12 0.9500 . ?
C00Q H18 0.9800 . ?
C00Q H19 0.9800 . ?
C00Q H20 0.9800 . ?
C00R H13 0.9500 . ?
C00S C00X 1.392(7) . ?
C00S H14 0.9500 . ?
C00T H21 0.9800 . ?
C00T H22 0.9800 . ?
C00T H23 0.9800 . ?
C00U H24 0.9800 . ?
C00U H25 0.9800 . ?
C00U H26 0.9800 . ?
C00V C00Y 1.393(7) . ?
C00V H15 0.9500 . ?
C00W H27 0.9800 . ?
C00W H28 0.9800 . ?
C00W H29 0.9800 . ?
C00X H16 0.9500 . ?
C00Y H17 0.9500 . ?

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
O002 Si01 C00H 105.05(16) . . ?
O002 Si01 C00G 100.76(17) . . ?
C00H Si01 C00G 113.14(18) . . ?
O002 Si01 C00O 103.97(17) . . ?
C00H Si01 C00O 116.22(19) . . ?
C00G Si01 C00O 115.30(19) . . ?
C005 O002 Si01 127.0(3) . . ?
C007 O003 C00Q 117.3(4) . . ?
C005 N004 C00A 122.3(4) . . ?
N004 C005 O002 126.6(4) . . ?
N004 C005 C00F 118.3(4) . . ?
O002 C005 C00F 115.1(4) . . ?
C00D C006 C00B 117.4(4) . . ?
C00D C006 C008 122.8(4) . . ?
C00B C006 C008 119.5(4) . . ?
O003 C007 C00C 127.0(4) . . ?
O003 C007 C00I 114.0(4) . . ?
C00C C007 C00I 119.0(4) . . ?
C00K C008 C00G 119.5(4) . . ?
C00K C008 C006 116.2(4) . . ?
C00G C008 C006 124.4(4) . . ?
C00C C009 C00F 120.3(4) . . ?
C00C C009 H1 119.9 . . ?
C00F C009 H1 119.9 . . ?
C00N C00A C00G 120.0(4) . . ?
C00N C00A N004 113.1(4) . . ?
C00G C00A N004 126.9(4) . . ?
C00M C00B C006 120.8(4) . . ?
C00M C00B H2 119.6 . . ?
C006 C00B H2 119.6 . . ?
C007 C00C C009 121.1(4) . . ?
C007 C00C H3 119.5 . . ?
C009 C00C H3 119.5 . . ?
C00Y C00D C006 121.3(4) . . ?
C00Y C00D H4 119.3 . . ?
C006 C00D H4 119.3 . . ?
C00P C00E C00H 120.9(4) . . ?
C00P C00E H5 119.6 . . ?
C00H C00E H5 119.6 . . ?
C00L C00F C009 118.2(4) . . ?
C00L C00F C005 120.4(4) . . ?
C009 C00F C005 121.4(4) . . ?
C00A C00G C008 118.2(4) . . ?
C00A C00G Si01 115.9(3) . . ?
C008 C00G Si01 125.9(3) . . ?
C00J C00H C00E 117.4(4) . . ?
C00J C00H Si01 124.4(3) . . ?
C00E C00H Si01 118.2(3) . . ?
C00L C00I C007 119.4(4) . . ?
C00L C00I H6 120.3 . . ?
C007 C00I H6 120.3 . . ?
C00H C00J C00X 122.3(4) . . ?
C00H C00J H7 118.8 . . ?
C00X C00J H7 118.8 . . ?
C00R C00K C008 121.6(4) . . ?
C00R C00K H8 119.2 . . ?
C008 C00K H8 119.2 . . ?
C00I C00L C00F 122.1(4) . . ?
C00I C00L H9 119.0 . . ?
C00F C00L H9 119.0 . . ?
C00B C00M C00V 121.2(4) . . ?
C00B C00M H10 119.4 . . ?
C00V C00M H10 119.4 . . ?
C00R C00N C00A 121.0(4) . . ?
C00R C00N H11 119.5 . . ?
C00A C00N H11 119.5 . . ?
C00T C00O C00W 109.6(4) . . ?
C00T C00O C00U 109.4(4) . . ?
C00W C00O C00U 108.4(4) . . ?
C00T C00O Si01 115.5(3) . . ?
C00W C00O Si01 105.9(3) . . ?
C00U C00O Si01 107.7(3) . . ?
C00S C00P C00E 120.8(4) . . ?
C00S C00P H12 119.6 . . ?
C00E C00P H12 119.6 . . ?
O003 C00Q H18 109.5 . . ?
O003 C00Q H19 109.5 . . ?
H18 C00Q H19 109.5 . . ?
O003 C00Q H20 109.5 . . ?
H18 C00Q H20 109.5 . . ?
H19 C00Q H20 109.5 . . ?
C00N C00R C00K 119.7(4) . . ?
C00N C00R H13 120.2 . . ?
C00K C00R H13 120.2 . . ?
C00P C00S C00X 119.6(4) . . ?
C00P C00S H14 120.2 . . ?
C00X C00S H14 120.2 . . ?
C00O C00T H21 109.5 . . ?
C00O C00T H22 109.5 . . ?
H21 C00T H22 109.5 . . ?
C00O C00T H23 109.5 . . ?
H21 C00T H23 109.5 . . ?
H22 C00T H23 109.5 . . ?
C00O C00U H24 109.5 . . ?
C00O C00U H25 109.5 . . ?
H24 C00U H25 109.5 . . ?
C00O C00U H26 109.5 . . ?
H24 C00U H26 109.5 . . ?
H25 C00U H26 109.5 . . ?
C00M C00V C00Y 118.5(5) . . ?
C00M C00V H15 120.8 . . ?
C00Y C00V H15 120.8 . . ?
C00O C00W H27 109.5 . . ?
C00O C00W H28 109.5 . . ?
H27 C00W H28 109.5 . . ?
C00O C00W H29 109.5 . . ?
H27 C00W H29 109.5 . . ?
H28 C00W H29 109.5 . . ?
C00S C00X C00J 119.0(4) . . ?
C00S C00X H16 120.5 . . ?
C00J C00X H16 120.5 . . ?
C00D C00Y C00V 120.7(5) . . ?
C00D C00Y H17 119.6 . . ?
C00V C00Y H17 119.6 . . ?

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
C00H Si01 O002 C005 124.9(3) . . . . ?
C00G Si01 O002 C005 7.2(4) . . . . ?
C00O Si01 O002 C005 -112.5(3) . . . . ?
C00A N004 C005 O002 -0.1(6) . . . . ?
C00A N004 C005 C00F 179.4(3) . . . . ?
Si01 O002 C005 N004 -6.8(6) . . . . ?
Si01 O002 C005 C00F 173.7(3) . . . . ?
C00Q O003 C007 C00C 4.0(6) . . . . ?
C00Q O003 C007 C00I -175.8(4) . . . . ?
C00D C006 C008 C00K 120.3(4) . . . . ?
C00B C006 C008 C00K -54.0(5) . . . . ?
C00D C006 C008 C00G -59.6(5) . . . . ?
C00B C006 C008 C00G 126.0(4) . . . . ?
C005 N004 C00A C00N -176.7(4) . . . . ?
C005 N004 C00A C00G 4.9(6) . . . . ?
C00D C006 C00B C00M 0.1(6) . . . . ?
C008 C006 C00B C00M 174.7(4) . . . . ?
O003 C007 C00C C009 -179.9(4) . . . . ?
C00I C007 C00C C009 -0.1(6) . . . . ?
C00F C009 C00C C007 1.2(6) . . . . ?
C00B C006 C00D C00Y -0.6(6) . . . . ?
C008 C006 C00D C00Y -175.0(4) . . . . ?
C00C C009 C00F C00L -1.7(6) . . . . ?
C00C C009 C00F C005 179.4(4) . . . . ?
N004 C005 C00F C00L -10.4(6) . . . . ?
O002 C005 C00F C00L 169.1(4) . . . . ?
N004 C005 C00F C009 168.4(4) . . . . ?
O002 C005 C00F C009 -12.0(5) . . . . ?
C00N C00A C00G C008 -3.3(5) . . . . ?
N004 C00A C00G C008 175.0(4) . . . . ?
C00N C00A C00G Si01 179.1(3) . . . . ?
N004 C00A C00G Si01 -2.7(5) . . . . ?
C00K C008 C00G C00A 0.7(5) . . . . ?
C006 C008 C00G C00A -179.3(4) . . . . ?
C00K C008 C00G Si01 178.0(3) . . . . ?
C006 C008 C00G Si01 -2.0(6) . . . . ?
O002 Si01 C00G C00A -2.6(3) . . . . ?
C00H Si01 C00G C00A -114.2(3) . . . . ?
C00O Si01 C00G C00A 108.6(3) . . . . ?
O002 Si01 C00G C008 -180.0(3) . . . . ?
C00H Si01 C00G C008 68.4(4) . . . . ?
C00O Si01 C00G C008 -68.8(4) . . . . ?
C00P C00E C00H C00J 2.0(6) . . . . ?
C00P C00E C00H Si01 -177.1(3) . . . . ?
O002 Si01 C00H C00J 111.4(3) . . . . ?
C00G Si01 C00H C00J -139.6(4) . . . . ?
C00O Si01 C00H C00J -2.8(4) . . . . ?
O002 Si01 C00H C00E -69.6(3) . . . . ?
C00G Si01 C00H C00E 39.4(4) . . . . ?
C00O Si01 C00H C00E 176.2(3) . . . . ?
O003 C007 C00I C00L 179.5(4) . . . . ?
C00C C007 C00I C00L -0.3(6) . . . . ?
C00E C00H C00J C00X -2.2(6) . . . . ?
Si01 C00H C00J C00X 176.9(3) . . . . ?
C00G C008 C00K C00R 2.2(6) . . . . ?
C006 C008 C00K C00R -177.8(4) . . . . ?
C007 C00I C00L C00F -0.3(6) . . . . ?
C009 C00F C00L C00I 1.3(6) . . . . ?
C005 C00F C00L C00I -179.8(4) . . . . ?
C006 C00B C00M C00V 0.6(6) . . . . ?
C00G C00A C00N C00R 3.3(6) . . . . ?
N004 C00A C00N C00R -175.3(4) . . . . ?
O002 Si01 C00O C00T -173.5(3) . . . . ?
C00H Si01 C00O C00T -58.6(4) . . . . ?
C00G Si01 C00O C00T 77.2(4) . . . . ?
O002 Si01 C00O C00W 65.1(3) . . . . ?
C00H Si01 C00O C00W 179.9(3) . . . . ?
C00G Si01 C00O C00W -44.2(4) . . . . ?
O002 Si01 C00O C00U -50.8(3) . . . . ?
C00H Si01 C00O C00U 64.1(4) . . . . ?
C00G Si01 C00O C00U -160.1(3) . . . . ?
C00H C00E C00P C00S -0.1(7) . . . . ?
C00A C00N C00R C00K -0.4(6) . . . . ?
C008 C00K C00R C00N -2.3(6) . . . . ?
C00E C00P C00S C00X -1.6(7) . . . . ?
C00B C00M C00V C00Y -0.8(7) . . . . ?
C00P C00S C00X C00J 1.4(7) . . . . ?
C00H C00J C00X C00S 0.5(7) . . . . ?
C006 C00D C00Y C00V 0.3(6) . . . . ?
C00M C00V C00Y C00D 0.3(7) . . . . ?

_refine_diff_density_max         0.665
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_dl0205
_database_code_depnum_ccdc_archive 'CCDC 2247904'
loop_
_audit_author_name
_audit_author_address
'Donghyeon Lee'
;Osaka University
Japan
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H26 F N O2 Si'
_chemical_formula_sum            'C21 H26 F N O2 Si'
_chemical_formula_weight         371.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.572(3)
_cell_length_b                   12.507(5)
_cell_length_c                   17.419(6)
_cell_angle_alpha                108.6130(10)
_cell_angle_beta                 90.260(7)
_cell_angle_gamma                92.4160(10)
_cell_volume                     1974.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    1843
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      26.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            35709
_diffrn_reflns_av_unetI/netI     0.1326
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.153
_diffrn_reflns_theta_max         27.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8865
_reflns_number_gt                4691
_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       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8865
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.2023
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Si01 Si 0.73945(12) 0.81983(9) 0.32913(6) 0.0272(3) Uani 1 1 d . . . . .
Si02 Si 0.20301(12) 0.19483(10) 0.18780(7) 0.0297(3) Uani 1 1 d . . . . .
O9 O 0.0862(3) 0.5771(2) 0.24901(15) 0.0287(6) Uani 1 1 d . . . . .
F004 F 0.2977(2) 0.2428(2) 0.26898(15) 0.0435(7) Uani 1 1 d . . . . .
O10 O 0.5776(3) 0.4370(2) 0.25570(15) 0.0290(6) Uani 1 1 d . . . . .
F006 F 0.8482(3) 0.7824(2) 0.25676(15) 0.0434(6) Uani 1 1 d . . . . .
O007 O 0.3122(3) 0.7696(2) 0.61094(15) 0.0301(6) Uani 1 1 d . . . . .
O008 O 0.7895(3) 0.2387(2) -0.10215(15) 0.0326(7) Uani 1 1 d . . . . .
N009 N 0.2639(3) 0.4594(3) 0.23792(17) 0.0245(7) Uani 1 1 d . . . . .
H43 H 0.324141 0.433780 0.265314 0.029 Uiso 1 1 calc R U . . .
N00A N 0.7693(3) 0.5548(3) 0.27057(17) 0.0250(7) Uani 1 1 d . . . . .
H44 H 0.834324 0.581559 0.245158 0.030 Uiso 1 1 calc R U . . .
C00B C 0.1875(4) 0.5477(3) 0.2802(2) 0.0231(8) Uani 1 1 d . . . . .
C00C C 0.2295(4) 0.6044(3) 0.3664(2) 0.0225(8) Uani 1 1 d . . . . .
C00D C 0.7209(4) 0.4118(3) 0.1400(2) 0.0230(8) Uani 1 1 d . . . . .
C00E C 0.7516(4) 0.7220(3) 0.3904(2) 0.0233(8) Uani 1 1 d . . . . .
C00F C 0.7748(4) 0.2974(3) -0.0219(2) 0.0246(8) Uani 1 1 d . . . . .
C00G C 0.3604(4) 0.5976(3) 0.3982(2) 0.0244(8) Uani 1 1 d . . . . .
H29 H 0.428783 0.554484 0.363984 0.029 Uiso 1 1 calc R U . . .
C00H C 0.2926(4) 0.7146(3) 0.5300(2) 0.0258(9) Uani 1 1 d . . . . .
C00I C 0.8517(4) 0.4215(3) 0.1080(2) 0.0271(9) Uani 1 1 d . . . . .
H30 H 0.923154 0.468526 0.141793 0.033 Uiso 1 1 calc R U . . .
C00J C 0.7600(4) 0.6054(3) 0.3570(2) 0.0244(8) Uani 1 1 d . . . . .
C00K C 0.3932(4) 0.6533(3) 0.4797(2) 0.0267(9) Uani 1 1 d . . . . .
H31 H 0.483966 0.649306 0.500595 0.032 Uiso 1 1 calc R U . . .
C00L C 0.7737(4) 0.6978(3) 0.5229(2) 0.0291(9) Uani 1 1 d . . . . .
H32 H 0.779558 0.729559 0.580249 0.035 Uiso 1 1 calc R U . . .
C00M C 0.2535(4) 0.4052(3) 0.1522(2) 0.0242(8) Uani 1 1 d . . . . .
C00N C 0.1299(4) 0.6693(3) 0.4180(2) 0.0271(9) Uani 1 1 d . . . . .
H33 H 0.040249 0.676202 0.396930 0.032 Uiso 1 1 calc R U . . .
C00O C 0.6825(4) 0.4678(3) 0.2262(2) 0.0237(8) Uani 1 1 d . . . . .
C00P C 0.8802(4) 0.3638(3) 0.0276(2) 0.0260(9) Uani 1 1 d . . . . .
H34 H 0.970824 0.369921 0.006948 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.1618(4) 0.7227(3) 0.4987(2) 0.0293(9) Uani 1 1 d . . . . .
H35 H 0.093472 0.765433 0.533189 0.035 Uiso 1 1 calc R U . . .
C00R C 0.6167(4) 0.3423(3) 0.0884(2) 0.0279(9) Uani 1 1 d . . . . .
H36 H 0.526535 0.333988 0.109003 0.034 Uiso 1 1 calc R U . . .
C00S C 0.2365(4) 0.2871(3) 0.1232(2) 0.0264(9) Uani 1 1 d . . . . .
C00T C 0.6439(4) 0.2859(3) 0.0084(2) 0.0300(9) Uani 1 1 d . . . . .
H37 H 0.572622 0.239343 -0.025973 0.036 Uiso 1 1 calc R U . . .
C00U C 0.7785(4) 0.5823(3) 0.4877(2) 0.0295(9) Uani 1 1 d . . . . .
H38 H 0.786378 0.535435 0.520838 0.035 Uiso 1 1 calc R U . . .
C00V C 0.2772(4) 0.4165(4) 0.0189(2) 0.0318(10) Uani 1 1 d . . . . .
H39 H 0.288769 0.459914 -0.016695 0.038 Uiso 1 1 calc R U . . .
C00W C 0.7604(4) 0.7684(3) 0.4763(2) 0.0290(9) Uani 1 1 d . . . . .
C00X C 0.7720(4) 0.5349(3) 0.4048(2) 0.0296(9) Uani 1 1 d . . . . .
H40 H 0.775676 0.455508 0.380284 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.2454(4) 0.2348(3) 0.0383(2) 0.0323(10) Uani 1 1 d . . . . .
C00Z C 0.0184(4) 0.1895(3) 0.2207(2) 0.0296(9) Uani 1 1 d . . . . .
C010 C 0.4431(4) 0.7596(4) 0.6466(2) 0.0337(10) Uani 1 1 d . . . . .
H5 H 0.460064 0.679608 0.636534 0.051 Uiso 1 1 calc R U . . .
H6 H 0.441414 0.798498 0.705142 0.051 Uiso 1 1 calc R U . . .
H7 H 0.517920 0.793876 0.622719 0.051 Uiso 1 1 calc R U . . .
C011 C 0.9236(4) 0.2460(4) -0.1374(2) 0.0352(10) Uani 1 1 d . . . . .
H8 H 0.946726 0.324672 -0.133605 0.053 Uiso 1 1 calc R U . . .
H9 H 0.920487 0.198925 -0.194502 0.053 Uiso 1 1 calc R U . . .
H10 H 0.995092 0.219461 -0.108262 0.053 Uiso 1 1 calc R U . . .
C012 C 0.2718(4) 0.4695(4) 0.1013(2) 0.0281(9) Uani 1 1 d . . . . .
H41 H 0.280568 0.549489 0.122898 0.034 Uiso 1 1 calc R U . . .
C013 C 0.2657(4) 0.3004(4) -0.0116(2) 0.0338(10) Uani 1 1 d . . . . .
H42 H 0.271886 0.264467 -0.068426 0.041 Uiso 1 1 calc R U . . .
C014 C 0.5655(5) 0.8219(3) 0.2791(3) 0.0352(10) Uani 1 1 d . . . . .
C015 C -0.0243(4) 0.3057(4) 0.2756(3) 0.0355(10) Uani 1 1 d . . . . .
H11 H -0.019878 0.359486 0.245123 0.053 Uiso 1 1 calc R U . . .
H12 H 0.039761 0.332381 0.322551 0.053 Uiso 1 1 calc R U . . .
H13 H -0.119907 0.299508 0.294058 0.053 Uiso 1 1 calc R U . . .
C016 C 0.0011(5) 0.1056(4) 0.2689(3) 0.0424(11) Uani 1 1 d . . . . .
H14 H 0.069575 0.125888 0.313769 0.064 Uiso 1 1 calc R U . . .
H15 H 0.016374 0.028926 0.233017 0.064 Uiso 1 1 calc R U . . .
H16 H -0.093573 0.108592 0.290376 0.064 Uiso 1 1 calc R U . . .
C017 C 0.5178(5) 0.7054(4) 0.2213(3) 0.0448(12) Uani 1 1 d . . . . .
H17 H 0.501143 0.653163 0.252282 0.067 Uiso 1 1 calc R U . . .
H18 H 0.590585 0.676867 0.181532 0.067 Uiso 1 1 calc R U . . .
H19 H 0.431195 0.711701 0.193165 0.067 Uiso 1 1 calc R U . . .
C018 C 0.7962(6) 0.9621(4) 0.3990(3) 0.0436(12) Uani 1 1 d . . . . .
H51 H 0.873624 0.993577 0.374023 0.12(4) Uiso 0.588(12) 1 calc R . P A 1
H52 H 0.717359 1.012972 0.406016 0.05(2) Uiso 0.588(12) 1 calc R . P A 1
H53 H 0.899422 0.968342 0.404770 0.02(2) Uiso 0.412(12) 1 calc R . P A 2
H54 H 0.766186 1.021269 0.376690 0.02(2) Uiso 0.412(12) 1 calc R . P A 2
C019 C -0.0813(5) 0.1501(4) 0.1466(3) 0.0452(12) Uani 1 1 d . . . . .
H20 H -0.177311 0.144142 0.164649 0.068 Uiso 1 1 calc R U . . .
H21 H -0.054690 0.076152 0.110993 0.068 Uiso 1 1 calc R U . . .
H22 H -0.075468 0.204873 0.117065 0.068 Uiso 1 1 calc R U . . .
C01A C 0.4526(5) 0.8635(4) 0.3427(3) 0.0509(13) Uani 1 1 d . . . . .
H23 H 0.361345 0.857360 0.315509 0.076 Uiso 1 1 calc R U . . .
H24 H 0.474579 0.942546 0.374568 0.076 Uiso 1 1 calc R U . . .
H25 H 0.449668 0.817211 0.378755 0.076 Uiso 1 1 calc R U . . .
C01B C 0.5826(6) 0.9060(4) 0.2305(3) 0.0526(13) Uani 1 1 d . . . . .
H26 H 0.658629 0.883115 0.192026 0.079 Uiso 1 1 calc R U . . .
H27 H 0.604756 0.982055 0.267935 0.079 Uiso 1 1 calc R U . . .
H28 H 0.495319 0.905992 0.200917 0.079 Uiso 1 1 calc R U . . .
C01C C 0.2375(6) 0.1076(4) 0.0018(3) 0.0554(15) Uani 1 1 d . . . . .
H45 H 0.270631 0.086789 -0.054568 0.066 Uiso 1 1 calc R U . . .
H46 H 0.138582 0.080214 -0.000094 0.066 Uiso 1 1 calc R U . . .
C01D C 0.7616(7) 0.8953(4) 0.5190(3) 0.0567(15) Uani 1 1 d . . . . .
H55 H 0.664477 0.920030 0.520271 0.04(2) Uiso 0.588(12) 1 calc R . P A 1
H56 H 0.793767 0.910830 0.575732 0.06(2) Uiso 0.588(12) 1 calc R . P A 1
H57 H 0.696062 0.906485 0.564391 0.02(2) Uiso 0.412(12) 1 calc R . P A 2
H58 H 0.856069 0.916876 0.543831 0.29(18) Uiso 0.412(12) 1 calc R . P A 2
C01E C 0.2592(6) 0.0523(4) 0.1287(3) 0.0533(13) Uani 1 1 d . . . . .
H47 H 0.328513 0.027820 0.161228 0.064 Uiso 1 1 calc R U . . .
H48 H 0.177348 -0.001792 0.118253 0.064 Uiso 1 1 calc R U . . .
C01F C 0.3233(6) 0.0486(4) 0.0483(4) 0.0665(17) Uani 1 1 d . . . . .
H49 H 0.418490 0.084981 0.058513 0.080 Uiso 1 1 calc R U . . .
H50 H 0.332145 -0.031123 0.014701 0.080 Uiso 1 1 calc R U . . .
C01G C 0.7306(11) 0.9787(9) 0.4814(6) 0.031(3) Uiso 0.412(12) 1 d . . P A 2
H1 H 0.762544 1.053837 0.518472 0.037 Uiso 0.412(12) 1 calc R U P A 2
H2 H 0.627801 0.979100 0.474981 0.037 Uiso 0.412(12) 1 calc R U P A 2
C20 C 0.8457(10) 0.9599(8) 0.4837(5) 0.050(3) Uiso 0.588(12) 1 d . . P A 1
H3 H 0.941066 0.931013 0.478614 0.060 Uiso 0.588(12) 1 calc R U P A 1
H4 H 0.852215 1.038549 0.521053 0.060 Uiso 0.588(12) 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 F006 1.602(3) . ?
Si01 C018 1.864(5) . ?
Si01 C00E 1.869(4) . ?
Si01 C014 1.881(4) . ?
Si02 F004 1.607(3) . ?
Si02 C01E 1.855(5) . ?
Si02 C00Z 1.865(4) . ?
Si02 C00S 1.871(4) . ?
O9 C00B 1.234(4) . ?
O10 C00O 1.233(4) . ?
O007 C00H 1.365(4) . ?
O007 C010 1.424(5) . ?
O008 C00F 1.367(4) . ?
O008 C011 1.438(5) . ?
N009 C00B 1.361(5) . ?
N009 C00M 1.430(5) . ?
N009 H43 0.8800 . ?
N00A C00O 1.361(5) . ?
N00A C00J 1.440(5) . ?
N00A H44 0.8800 . ?
C00B C00C 1.487(5) . ?
C00C C00G 1.384(5) . ?
C00C C00N 1.407(5) . ?
C00D C00I 1.389(5) . ?
C00D C00R 1.407(5) . ?
C00D C00O 1.494(5) . ?
C00E C00J 1.393(5) . ?
C00E C00W 1.423(5) . ?
C00F C00T 1.381(5) . ?
C00F C00P 1.385(5) . ?
C00G C00K 1.395(5) . ?
C00G H29 0.9500 . ?
C00H C00Q 1.384(5) . ?
C00H C00K 1.387(5) . ?
C00I C00P 1.389(5) . ?
C00I H30 0.9500 . ?
C00J C00X 1.399(5) . ?
C00K H31 0.9500 . ?
C00L C00U 1.380(6) . ?
C00L C00W 1.386(5) . ?
C00L H32 0.9500 . ?
C00M C012 1.381(5) . ?
C00M C00S 1.402(5) . ?
C00N C00Q 1.377(5) . ?
C00N H33 0.9500 . ?
C00P H34 0.9500 . ?
C00Q H35 0.9500 . ?
C00R C00T 1.379(5) . ?
C00R H36 0.9500 . ?
C00S C00Y 1.418(5) . ?
C00T H37 0.9500 . ?
C00U C00X 1.375(5) . ?
C00U H38 0.9500 . ?
C00V C012 1.377(5) . ?
C00V C013 1.378(6) . ?
C00V H39 0.9500 . ?
C00W C01D 1.521(6) . ?
C00X H40 0.9500 . ?
C00Y C013 1.383(6) . ?
C00Y C01C 1.511(6) . ?
C00Z C019 1.536(5) . ?
C00Z C015 1.537(6) . ?
C00Z C016 1.543(6) . ?
C010 H5 0.9800 . ?
C010 H6 0.9800 . ?
C010 H7 0.9800 . ?
C011 H8 0.9800 . ?
C011 H9 0.9800 . ?
C011 H10 0.9800 . ?
C012 H41 0.9500 . ?
C013 H42 0.9500 . ?
C014 C017 1.532(6) . ?
C014 C01A 1.536(6) . ?
C014 C01B 1.551(6) . ?
C015 H11 0.9800 . ?
C015 H12 0.9800 . ?
C015 H13 0.9800 . ?
C016 H14 0.9800 . ?
C016 H15 0.9800 . ?
C016 H16 0.9800 . ?
C017 H17 0.9800 . ?
C017 H18 0.9800 . ?
C017 H19 0.9800 . ?
C018 C01G 1.526(11) . ?
C018 C20 1.557(9) . ?
C018 H51 0.9900 . ?
C018 H52 0.9900 . ?
C018 H53 0.9900 . ?
C018 H54 0.9900 . ?
C019 H20 0.9800 . ?
C019 H21 0.9800 . ?
C019 H22 0.9800 . ?
C01A H23 0.9800 . ?
C01A H24 0.9800 . ?
C01A H25 0.9800 . ?
C01B H26 0.9800 . ?
C01B H27 0.9800 . ?
C01B H28 0.9800 . ?
C01C C01F 1.517(8) . ?
C01C H45 0.9900 . ?
C01C H46 0.9900 . ?
C01D C20 1.395(10) . ?
C01D C01G 1.437(11) . ?
C01D H55 0.9900 . ?
C01D H56 0.9900 . ?
C01D H57 0.9900 . ?
C01D H58 0.9900 . ?
C01E C01F 1.519(7) . ?
C01E H47 0.9900 . ?
C01E H48 0.9900 . ?
C01F H49 0.9900 . ?
C01F H50 0.9900 . ?
C01G H1 0.9900 . ?
C01G H2 0.9900 . ?
C20 H3 0.9900 . ?
C20 H4 0.9900 . ?

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
F006 Si01 C018 109.03(19) . . ?
F006 Si01 C00E 108.13(15) . . ?
C018 Si01 C00E 105.51(19) . . ?
F006 Si01 C014 105.51(17) . . ?
C018 Si01 C014 111.7(2) . . ?
C00E Si01 C014 116.74(18) . . ?
F004 Si02 C01E 109.2(2) . . ?
F004 Si02 C00Z 106.57(16) . . ?
C01E Si02 C00Z 111.3(2) . . ?
F004 Si02 C00S 108.65(15) . . ?
C01E Si02 C00S 106.5(2) . . ?
C00Z Si02 C00S 114.50(18) . . ?
C00H O007 C010 117.6(3) . . ?
C00F O008 C011 117.9(3) . . ?
C00B N009 C00M 124.9(3) . . ?
C00B N009 H43 117.6 . . ?
C00M N009 H43 117.6 . . ?
C00O N00A C00J 123.3(3) . . ?
C00O N00A H44 118.3 . . ?
C00J N00A H44 118.3 . . ?
O9 C00B N009 121.5(3) . . ?
O9 C00B C00C 121.9(3) . . ?
N009 C00B C00C 116.6(3) . . ?
C00G C00C C00N 118.7(3) . . ?
C00G C00C C00B 123.8(3) . . ?
C00N C00C C00B 117.5(3) . . ?
C00I C00D C00R 118.0(3) . . ?
C00I C00D C00O 125.0(3) . . ?
C00R C00D C00O 117.0(3) . . ?
C00J C00E C00W 117.1(3) . . ?
C00J C00E Si01 124.0(3) . . ?
C00W C00E Si01 118.9(3) . . ?
O008 C00F C00T 114.9(3) . . ?
O008 C00F C00P 124.3(3) . . ?
C00T C00F C00P 120.7(3) . . ?
C00C C00G C00K 120.9(4) . . ?
C00C C00G H29 119.6 . . ?
C00K C00G H29 119.6 . . ?
O007 C00H C00Q 115.5(3) . . ?
O007 C00H C00K 124.5(3) . . ?
C00Q C00H C00K 119.9(3) . . ?
C00D C00I C00P 121.5(4) . . ?
C00D C00I H30 119.3 . . ?
C00P C00I H30 119.3 . . ?
C00E C00J C00X 122.4(3) . . ?
C00E C00J N00A 119.7(3) . . ?
C00X C00J N00A 117.6(3) . . ?
C00H C00K C00G 119.6(3) . . ?
C00H C00K H31 120.2 . . ?
C00G C00K H31 120.2 . . ?
C00U C00L C00W 121.3(4) . . ?
C00U C00L H32 119.3 . . ?
C00W C00L H32 119.3 . . ?
C012 C00M C00S 122.5(3) . . ?
C012 C00M N009 119.1(3) . . ?
C00S C00M N009 118.1(3) . . ?
C00Q C00N C00C 120.3(3) . . ?
C00Q C00N H33 119.8 . . ?
C00C C00N H33 119.8 . . ?
O10 C00O N00A 121.5(3) . . ?
O10 C00O C00D 121.8(3) . . ?
N00A C00O C00D 116.6(3) . . ?
C00F C00P C00I 119.1(3) . . ?
C00F C00P H34 120.5 . . ?
C00I C00P H34 120.5 . . ?
C00N C00Q C00H 120.5(4) . . ?
C00N C00Q H35 119.8 . . ?
C00H C00Q H35 119.8 . . ?
C00T C00R C00D 120.8(4) . . ?
C00T C00R H36 119.6 . . ?
C00D C00R H36 119.6 . . ?
C00M C00S C00Y 116.8(4) . . ?
C00M C00S Si02 125.0(3) . . ?
C00Y C00S Si02 118.2(3) . . ?
C00R C00T C00F 119.9(4) . . ?
C00R C00T H37 120.0 . . ?
C00F C00T H37 120.0 . . ?
C00X C00U C00L 120.2(4) . . ?
C00X C00U H38 119.9 . . ?
C00L C00U H38 119.9 . . ?
C012 C00V C013 119.8(4) . . ?
C012 C00V H39 120.1 . . ?
C013 C00V H39 120.1 . . ?
C00L C00W C00E 119.9(4) . . ?
C00L C00W C01D 118.5(4) . . ?
C00E C00W C01D 121.5(4) . . ?
C00U C00X C00J 119.0(4) . . ?
C00U C00X H40 120.5 . . ?
C00J C00X H40 120.5 . . ?
C013 C00Y C00S 119.9(4) . . ?
C013 C00Y C01C 119.4(4) . . ?
C00S C00Y C01C 120.7(4) . . ?
C019 C00Z C015 108.7(4) . . ?
C019 C00Z C016 108.5(3) . . ?
C015 C00Z C016 108.0(3) . . ?
C019 C00Z Si02 110.3(3) . . ?
C015 C00Z Si02 111.3(3) . . ?
C016 C00Z Si02 109.9(3) . . ?
O007 C010 H5 109.5 . . ?
O007 C010 H6 109.5 . . ?
H5 C010 H6 109.5 . . ?
O007 C010 H7 109.5 . . ?
H5 C010 H7 109.5 . . ?
H6 C010 H7 109.5 . . ?
O008 C011 H8 109.5 . . ?
O008 C011 H9 109.5 . . ?
H8 C011 H9 109.5 . . ?
O008 C011 H10 109.5 . . ?
H8 C011 H10 109.5 . . ?
H9 C011 H10 109.5 . . ?
C00V C012 C00M 119.4(4) . . ?
C00V C012 H41 120.3 . . ?
C00M C012 H41 120.3 . . ?
C00V C013 C00Y 121.6(4) . . ?
C00V C013 H42 119.2 . . ?
C00Y C013 H42 119.2 . . ?
C017 C014 C01A 108.8(4) . . ?
C017 C014 C01B 109.2(4) . . ?
C01A C014 C01B 108.6(4) . . ?
C017 C014 Si01 112.3(3) . . ?
C01A C014 Si01 110.8(3) . . ?
C01B C014 Si01 107.1(3) . . ?
C00Z C015 H11 109.5 . . ?
C00Z C015 H12 109.5 . . ?
H11 C015 H12 109.5 . . ?
C00Z C015 H13 109.5 . . ?
H11 C015 H13 109.5 . . ?
H12 C015 H13 109.5 . . ?
C00Z C016 H14 109.5 . . ?
C00Z C016 H15 109.5 . . ?
H14 C016 H15 109.5 . . ?
C00Z C016 H16 109.5 . . ?
H14 C016 H16 109.5 . . ?
H15 C016 H16 109.5 . . ?
C014 C017 H17 109.5 . . ?
C014 C017 H18 109.5 . . ?
H17 C017 H18 109.5 . . ?
C014 C017 H19 109.5 . . ?
H17 C017 H19 109.5 . . ?
H18 C017 H19 109.5 . . ?
C01G C018 Si01 108.9(5) . . ?
C20 C018 Si01 113.0(4) . . ?
C20 C018 H51 109.0 . . ?
Si01 C018 H51 109.0 . . ?
C20 C018 H52 109.0 . . ?
Si01 C018 H52 109.0 . . ?
H51 C018 H52 107.8 . . ?
C01G C018 H53 109.9 . . ?
Si01 C018 H53 109.9 . . ?
C01G C018 H54 109.9 . . ?
Si01 C018 H54 109.9 . . ?
H53 C018 H54 108.3 . . ?
C00Z C019 H20 109.5 . . ?
C00Z C019 H21 109.5 . . ?
H20 C019 H21 109.5 . . ?
C00Z C019 H22 109.5 . . ?
H20 C019 H22 109.5 . . ?
H21 C019 H22 109.5 . . ?
C014 C01A H23 109.5 . . ?
C014 C01A H24 109.5 . . ?
H23 C01A H24 109.5 . . ?
C014 C01A H25 109.5 . . ?
H23 C01A H25 109.5 . . ?
H24 C01A H25 109.5 . . ?
C014 C01B H26 109.5 . . ?
C014 C01B H27 109.5 . . ?
H26 C01B H27 109.5 . . ?
C014 C01B H28 109.5 . . ?
H26 C01B H28 109.5 . . ?
H27 C01B H28 109.5 . . ?
C00Y C01C C01F 113.5(4) . . ?
C00Y C01C H45 108.9 . . ?
C01F C01C H45 108.9 . . ?
C00Y C01C H46 108.9 . . ?
C01F C01C H46 108.9 . . ?
H45 C01C H46 107.7 . . ?
C20 C01D C00W 115.0(5) . . ?
C01G C01D C00W 125.5(5) . . ?
C20 C01D H55 108.5 . . ?
C00W C01D H55 108.5 . . ?
C20 C01D H56 108.5 . . ?
C00W C01D H56 108.5 . . ?
H55 C01D H56 107.5 . . ?
C01G C01D H57 105.9 . . ?
C00W C01D H57 105.9 . . ?
C01G C01D H58 105.9 . . ?
C00W C01D H58 105.9 . . ?
H57 C01D H58 106.3 . . ?
C01F C01E Si02 112.9(3) . . ?
C01F C01E H47 109.0 . . ?
Si02 C01E H47 109.0 . . ?
C01F C01E H48 109.0 . . ?
Si02 C01E H48 109.0 . . ?
H47 C01E H48 107.8 . . ?
C01C C01F C01E 112.7(4) . . ?
C01C C01F H49 109.0 . . ?
C01E C01F H49 109.0 . . ?
C01C C01F H50 109.0 . . ?
C01E C01F H50 109.0 . . ?
H49 C01F H50 107.8 . . ?
C01D C01G C018 115.4(7) . . ?
C01D C01G H1 108.4 . . ?
C018 C01G H1 108.4 . . ?
C01D C01G H2 108.4 . . ?
C018 C01G H2 108.4 . . ?
H1 C01G H2 107.5 . . ?
C01D C20 C018 116.0(7) . . ?
C01D C20 H3 108.3 . . ?
C018 C20 H3 108.3 . . ?
C01D C20 H4 108.3 . . ?
C018 C20 H4 108.3 . . ?
H3 C20 H4 107.4 . . ?

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
C00M N009 C00B O9 11.6(6) . . . . ?
C00M N009 C00B C00C -170.3(3) . . . . ?
O9 C00B C00C C00G -161.3(4) . . . . ?
N009 C00B C00C C00G 20.6(5) . . . . ?
O9 C00B C00C C00N 18.2(5) . . . . ?
N009 C00B C00C C00N -160.0(3) . . . . ?
F006 Si01 C00E C00J -43.2(3) . . . . ?
C018 Si01 C00E C00J -159.7(3) . . . . ?
C014 Si01 C00E C00J 75.5(4) . . . . ?
F006 Si01 C00E C00W 133.3(3) . . . . ?
C018 Si01 C00E C00W 16.8(4) . . . . ?
C014 Si01 C00E C00W -108.0(3) . . . . ?
C011 O008 C00F C00T -179.4(3) . . . . ?
C011 O008 C00F C00P 0.3(5) . . . . ?
C00N C00C C00G C00K 0.3(6) . . . . ?
C00B C00C C00G C00K 179.8(3) . . . . ?
C010 O007 C00H C00Q 177.3(3) . . . . ?
C010 O007 C00H C00K -2.5(5) . . . . ?
C00R C00D C00I C00P -0.5(6) . . . . ?
C00O C00D C00I C00P 178.1(4) . . . . ?
C00W C00E C00J C00X 2.0(5) . . . . ?
Si01 C00E C00J C00X 178.6(3) . . . . ?
C00W C00E C00J N00A -172.3(3) . . . . ?
Si01 C00E C00J N00A 4.2(5) . . . . ?
C00O N00A C00J C00E -127.7(4) . . . . ?
C00O N00A C00J C00X 57.7(5) . . . . ?
O007 C00H C00K C00G 178.1(3) . . . . ?
C00Q C00H C00K C00G -1.7(6) . . . . ?
C00C C00G C00K C00H 1.2(6) . . . . ?
C00B N009 C00M C012 55.4(5) . . . . ?
C00B N009 C00M C00S -129.8(4) . . . . ?
C00G C00C C00N C00Q -1.4(6) . . . . ?
C00B C00C C00N C00Q 179.2(4) . . . . ?
C00J N00A C00O O10 10.4(6) . . . . ?
C00J N00A C00O C00D -169.7(3) . . . . ?
C00I C00D C00O O10 -163.2(4) . . . . ?
C00R C00D C00O O10 15.4(5) . . . . ?
C00I C00D C00O N00A 16.8(5) . . . . ?
C00R C00D C00O N00A -164.6(3) . . . . ?
O008 C00F C00P C00I 178.6(4) . . . . ?
C00T C00F C00P C00I -1.6(6) . . . . ?
C00D C00I C00P C00F 1.5(6) . . . . ?
C00C C00N C00Q C00H 0.9(6) . . . . ?
O007 C00H C00Q C00N -179.1(3) . . . . ?
C00K C00H C00Q C00N 0.7(6) . . . . ?
C00I C00D C00R C00T -0.3(6) . . . . ?
C00O C00D C00R C00T -179.0(4) . . . . ?
C012 C00M C00S C00Y 2.8(5) . . . . ?
N009 C00M C00S C00Y -171.8(3) . . . . ?
C012 C00M C00S Si02 -177.0(3) . . . . ?
N009 C00M C00S Si02 8.4(5) . . . . ?
F004 Si02 C00S C00M -40.3(4) . . . . ?
C01E Si02 C00S C00M -157.8(3) . . . . ?
C00Z Si02 C00S C00M 78.7(4) . . . . ?
F004 Si02 C00S C00Y 139.9(3) . . . . ?
C01E Si02 C00S C00Y 22.4(4) . . . . ?
C00Z Si02 C00S C00Y -101.1(3) . . . . ?
C00D C00R C00T C00F 0.2(6) . . . . ?
O008 C00F C00T C00R -179.4(4) . . . . ?
C00P C00F C00T C00R 0.8(6) . . . . ?
C00W C00L C00U C00X 0.9(6) . . . . ?
C00U C00L C00W C00E -0.1(6) . . . . ?
C00U C00L C00W C01D -177.6(4) . . . . ?
C00J C00E C00W C00L -1.3(5) . . . . ?
Si01 C00E C00W C00L -178.1(3) . . . . ?
C00J C00E C00W C01D 176.1(4) . . . . ?
Si01 C00E C00W C01D -0.6(6) . . . . ?
C00L C00U C00X C00J -0.2(6) . . . . ?
C00E C00J C00X C00U -1.3(6) . . . . ?
N00A C00J C00X C00U 173.2(3) . . . . ?
C00M C00S C00Y C013 -1.9(6) . . . . ?
Si02 C00S C00Y C013 178.0(3) . . . . ?
C00M C00S C00Y C01C 176.2(4) . . . . ?
Si02 C00S C00Y C01C -4.0(5) . . . . ?
F004 Si02 C00Z C019 177.1(3) . . . . ?
C01E Si02 C00Z C019 -63.9(4) . . . . ?
C00S Si02 C00Z C019 56.9(3) . . . . ?
F004 Si02 C00Z C015 56.2(3) . . . . ?
C01E Si02 C00Z C015 175.3(3) . . . . ?
C00S Si02 C00Z C015 -63.9(3) . . . . ?
F004 Si02 C00Z C016 -63.3(3) . . . . ?
C01E Si02 C00Z C016 55.7(3) . . . . ?
C00S Si02 C00Z C016 176.5(3) . . . . ?
C013 C00V C012 C00M -0.6(6) . . . . ?
C00S C00M C012 C00V -1.6(6) . . . . ?
N009 C00M C012 C00V 172.9(3) . . . . ?
C012 C00V C013 C00Y 1.6(6) . . . . ?
C00S C00Y C013 C00V -0.2(6) . . . . ?
C01C C00Y C013 C00V -178.3(4) . . . . ?
F006 Si01 C014 C017 61.5(3) . . . . ?
C018 Si01 C014 C017 179.8(3) . . . . ?
C00E Si01 C014 C017 -58.6(4) . . . . ?
F006 Si01 C014 C01A -176.7(3) . . . . ?
C018 Si01 C014 C01A -58.3(4) . . . . ?
C00E Si01 C014 C01A 63.2(4) . . . . ?
F006 Si01 C014 C01B -58.4(3) . . . . ?
C018 Si01 C014 C01B 60.0(4) . . . . ?
C00E Si01 C014 C01B -178.5(3) . . . . ?
F006 Si01 C018 C01G -158.6(5) . . . . ?
C00E Si01 C018 C01G -42.7(5) . . . . ?
C014 Si01 C018 C01G 85.2(5) . . . . ?
F006 Si01 C018 C20 -112.2(5) . . . . ?
C00E Si01 C018 C20 3.7(5) . . . . ?
C014 Si01 C018 C20 131.6(5) . . . . ?
C013 C00Y C01C C01F 134.6(4) . . . . ?
C00S C00Y C01C C01F -43.5(6) . . . . ?
C00L C00W C01D C20 134.5(6) . . . . ?
C00E C00W C01D C20 -43.0(8) . . . . ?
C00L C00W C01D C01G -171.2(7) . . . . ?
C00E C00W C01D C01G 11.3(10) . . . . ?
F004 Si02 C01E C01F -113.9(4) . . . . ?
C00Z Si02 C01E C01F 128.7(4) . . . . ?
C00S Si02 C01E C01F 3.2(5) . . . . ?
C00Y C01C C01F C01E 72.3(6) . . . . ?
Si02 C01E C01F C01C -46.6(6) . . . . ?
C00W C01D C01G C018 -43.6(11) . . . . ?
Si01 C018 C01G C01D 57.2(8) . . . . ?
C00W C01D C20 C018 68.0(9) . . . . ?
Si01 C018 C20 C01D -44.7(8) . . . . ?

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.085



####################################################################### 
# 
# 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_0615dl
_database_code_depnum_ccdc_archive 'CCDC 2194997'
loop_
_audit_author_name
_audit_author_address
'Donghyeon Lee'
;Osaka University
Japan
;
_audit_update_record             
;
2022-08-05 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 F3 N O4 S Si'
_chemical_formula_sum            'C26 H28 F3 N O4 S Si'
_chemical_formula_weight         535.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   9.145(2)
_cell_length_b                   19.109(5)
_cell_length_c                   15.052(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.006(6)
_cell_angle_gamma                90
_cell_volume                     2604.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5781
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.225
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            49778
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11925
_reflns_number_gt                9664
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.993

_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       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0760P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11925
_refine_ls_number_parameters     659
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_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
S001 S 0.83949(11) 0.41116(5) 0.12522(7) 0.0222(2) Uani 1 1 d . . . . .
S002 S 0.64862(11) 0.59833(5) 0.38830(7) 0.0224(2) Uani 1 1 d . . . . .
Si03 Si 0.84672(11) 0.77955(5) 0.21457(7) 0.0188(2) Uani 1 1 d . . . . .
Si04 Si 0.62414(12) 0.22887(6) 0.34310(8) 0.0229(2) Uani 1 1 d . . . . .
F005 F 0.9338(3) 0.62126(15) 0.42980(18) 0.0378(7) Uani 1 1 d . . . . .
F006 F 0.7991(3) 0.66966(14) 0.51877(17) 0.0398(7) Uani 1 1 d . . . . .
F007 F 0.7152(3) 0.34616(15) -0.02060(18) 0.0412(7) Uani 1 1 d . . . . .
O008 O 0.7033(3) 0.72897(14) 0.16613(18) 0.0224(6) Uani 1 1 d . . . . .
F009 F 0.8406(3) 0.55892(15) 0.52582(19) 0.0437(7) Uani 1 1 d . . . . .
F00A F 0.6607(4) 0.45485(16) -0.01545(19) 0.0532(8) Uani 1 1 d . . . . .
O00B O 0.8524(3) 0.34490(15) 0.1691(2) 0.0317(7) Uani 1 1 d . . . . .
O00C O 0.7825(3) 0.46682(14) 0.17652(18) 0.0245(6) Uani 1 1 d . . . . .
O00D O 0.7848(3) 0.27682(14) 0.35021(19) 0.0249(6) Uani 1 1 d . . . . .
O00E O 0.6897(3) 0.53865(15) 0.3375(2) 0.0282(7) Uani 1 1 d . . . . .
O00F O 0.6345(3) 0.66288(15) 0.3386(2) 0.0289(7) Uani 1 1 d . . . . .
F00G F 0.5634(3) 0.38136(18) 0.0669(2) 0.0498(8) Uani 1 1 d . . . . .
N1 N 0.8006(4) 0.61996(17) 0.1811(2) 0.0192(7) Uani 1 1 d . . . . .
H26 H 0.784345 0.575010 0.171643 0.023 Uiso 1 1 calc R U . . .
N00I N 0.6845(4) 0.38509(17) 0.3305(2) 0.0205(7) Uani 1 1 d . . . . .
H1 H 0.697261 0.430001 0.341996 0.025 Uiso 1 1 calc R U . . .
O00J O 0.5348(4) 0.58458(17) 0.4435(2) 0.0396(8) Uani 1 1 d . . . . .
O00K O 0.9618(4) 0.43176(17) 0.0805(2) 0.0383(8) Uani 1 1 d . . . . .
C00L C 0.6884(4) 0.6621(2) 0.1577(3) 0.0185(8) Uani 1 1 d . . . . .
C00M C 0.9469(4) 0.6394(2) 0.2205(3) 0.0186(8) Uani 1 1 d . . . . .
C00N C 0.2597(4) 0.3345(2) 0.2027(3) 0.0228(8) Uani 1 1 d . . . . .
H2 H 0.163986 0.324479 0.172162 0.027 Uiso 1 1 calc R U . . .
C00O C 0.4995(4) 0.2933(2) 0.2764(3) 0.0202(8) Uani 1 1 d . . . . .
C00P C 1.1359(4) 0.7210(2) 0.2810(2) 0.0196(8) Uani 1 1 d . . . . .
C00Q C 1.0565(5) 0.3214(2) 0.4161(3) 0.0242(9) Uani 1 1 d . . . . .
H3 H 1.032994 0.272996 0.413637 0.029 Uiso 1 1 calc R U . . .
C00R C 1.1966(4) 0.3428(2) 0.4507(3) 0.0251(9) Uani 1 1 d . . . . .
H4 H 1.269260 0.308783 0.471169 0.030 Uiso 1 1 calc R U . . .
C00S C 0.9486(4) 0.3707(2) 0.3845(3) 0.0202(8) Uani 1 1 d . . . . .
C00T C 0.3073(4) 0.2068(2) 0.2060(3) 0.0221(9) Uani 1 1 d . . . . .
C00U C 0.8137(5) 0.6127(2) 0.4700(3) 0.0252(9) Uani 1 1 d . . . . .
C00V C 0.5426(4) 0.6379(2) 0.1168(3) 0.0201(8) Uani 1 1 d . . . . .
C00W C 0.3012(5) 0.4028(2) 0.2200(3) 0.0261(9) Uani 1 1 d . . . . .
H5 H 0.232861 0.439507 0.203236 0.031 Uiso 1 1 calc R U . . .
C00X C 0.9866(4) 0.70860(19) 0.2443(3) 0.0184(8) Uani 1 1 d . . . . .
C00Y C 0.7991(4) 0.3443(2) 0.3530(3) 0.0203(8) Uani 1 1 d . . . . .
C00Z C 0.2586(5) 0.5992(2) 0.0354(3) 0.0251(9) Uani 1 1 d . . . . .
C010 C 0.9852(5) 0.4414(2) 0.3873(3) 0.0246(9) Uani 1 1 d . . . . .
H6 H 0.913844 0.475292 0.364253 0.030 Uiso 1 1 calc R U . . .
C011 C 1.1933(5) 0.5982(2) 0.2683(3) 0.0249(9) Uani 1 1 d . . . . .
H7 H 1.262610 0.560898 0.276662 0.030 Uiso 1 1 calc R U . . .
C012 C 0.4995(5) 0.5680(2) 0.1138(3) 0.0237(9) Uani 1 1 d . . . . .
H8 H 0.565572 0.533096 0.140271 0.028 Uiso 1 1 calc R U . . .
C013 C 1.1891(4) 0.7919(2) 0.3077(3) 0.0214(8) Uani 1 1 d . . . . .
C014 C 0.3567(4) 0.2797(2) 0.2297(2) 0.0225(8) Uani 1 1 d . . . . .
C015 C 0.4434(4) 0.4186(2) 0.2619(3) 0.0234(9) Uani 1 1 d . . . . .
H9 H 0.473715 0.465862 0.271689 0.028 Uiso 1 1 calc R U . . .
C016 C 0.5398(4) 0.3639(2) 0.2890(3) 0.0207(8) Uani 1 1 d . . . . .
C017 C 0.3594(5) 0.5494(2) 0.0721(3) 0.0272(9) Uani 1 1 d . . . . .
H10 H 0.332319 0.501369 0.068625 0.033 Uiso 1 1 calc R U . . .
C018 C 0.4424(4) 0.6882(2) 0.0789(3) 0.0228(9) Uani 1 1 d . . . . .
H11 H 0.470139 0.736109 0.081037 0.027 Uiso 1 1 calc R U . . .
C019 C 1.2374(5) 0.6654(2) 0.2917(3) 0.0244(9) Uani 1 1 d . . . . .
H12 H 1.337449 0.674294 0.315473 0.029 Uiso 1 1 calc R U . . .
C01A C 1.1260(5) 0.8304(2) 0.3720(3) 0.0263(9) Uani 1 1 d . . . . .
H13 H 1.050188 0.809807 0.400466 0.032 Uiso 1 1 calc R U . . .
C01B C 0.2127(5) 0.0714(2) 0.1587(3) 0.0363(11) Uani 1 1 d . . . . .
H14 H 0.181614 0.025091 0.142698 0.044 Uiso 1 1 calc R U . . .
C01C C 0.2945(6) 0.1089(2) 0.1047(3) 0.0377(11) Uani 1 1 d . . . . .
H15 H 0.319715 0.088213 0.051437 0.045 Uiso 1 1 calc R U . . .
C01D C 0.3405(5) 0.1768(2) 0.1275(3) 0.0307(10) Uani 1 1 d . . . . .
H16 H 0.394761 0.202559 0.089194 0.037 Uiso 1 1 calc R U . . .
C01E C 1.2331(4) 0.4131(2) 0.4563(3) 0.0230(8) Uani 1 1 d . . . . .
C01F C 0.6878(5) 0.3976(2) 0.0338(3) 0.0292(10) Uani 1 1 d . . . . .
C01G C 1.0484(4) 0.5848(2) 0.2325(3) 0.0229(8) Uani 1 1 d . . . . .
H17 H 1.018192 0.538484 0.216098 0.027 Uiso 1 1 calc R U . . .
C01H C 1.1259(5) 0.4624(2) 0.4236(3) 0.0249(9) Uani 1 1 d . . . . .
H18 H 1.149899 0.510783 0.426376 0.030 Uiso 1 1 calc R U . . .
C01I C 0.2224(5) 0.1689(2) 0.2596(3) 0.0322(10) Uani 1 1 d . . . . .
H19 H 0.195959 0.189361 0.312596 0.039 Uiso 1 1 calc R U . . .
C01J C 0.3027(5) 0.6691(2) 0.0380(3) 0.0260(9) Uani 1 1 d . . . . .
H20 H 0.236441 0.703930 0.011517 0.031 Uiso 1 1 calc R U . . .
C01K C 1.3056(5) 0.8222(2) 0.2694(3) 0.0316(10) Uani 1 1 d . . . . .
H21 H 1.353680 0.796151 0.228155 0.038 Uiso 1 1 calc R U . . .
C01L C 0.6887(5) 0.1429(2) 0.3020(3) 0.0312(10) Uani 1 1 d . . . . .
C01M C 0.7655(5) 0.8257(2) 0.3033(3) 0.0342(11) Uani 1 1 d . . . . .
H27 H 0.666800 0.842631 0.279212 0.051 Uiso 1 1 calc R U . . .
H28 H 0.828347 0.865480 0.324759 0.051 Uiso 1 1 calc R U . . .
H29 H 0.758238 0.793541 0.353234 0.051 Uiso 1 1 calc R U . . .
C01N C 0.1061(5) 0.5788(3) -0.0068(3) 0.0347(11) Uani 1 1 d . . . . .
H30 H 0.050902 0.620855 -0.028378 0.052 Uiso 1 1 calc R U . . .
H31 H 0.055053 0.555066 0.037715 0.052 Uiso 1 1 calc R U . . .
H32 H 0.112895 0.547209 -0.057357 0.052 Uiso 1 1 calc R U . . .
C01O C 0.5748(5) 0.2249(3) 0.4572(3) 0.0327(10) Uani 1 1 d . . . . .
H33 H 0.649111 0.197597 0.495692 0.049 Uiso 1 1 calc R U . . .
H34 H 0.477918 0.202621 0.455611 0.049 Uiso 1 1 calc R U . . .
H35 H 0.570899 0.272445 0.481283 0.049 Uiso 1 1 calc R U . . .
C01P C 0.9787(5) 0.9003(2) 0.1466(3) 0.0388(12) Uani 1 1 d . . . . .
H36 H 1.077386 0.884964 0.173239 0.058 Uiso 1 1 calc R U . . .
H37 H 0.932994 0.927116 0.190914 0.058 Uiso 1 1 calc R U . . .
H38 H 0.986725 0.929800 0.094231 0.058 Uiso 1 1 calc R U . . .
C01Q C 1.1724(6) 0.8979(2) 0.3947(3) 0.0343(11) Uani 1 1 d . . . . .
H22 H 1.128046 0.923498 0.437981 0.041 Uiso 1 1 calc R U . . .
C01R C 0.1763(5) 0.1012(3) 0.2355(4) 0.0389(11) Uani 1 1 d . . . . .
H23 H 0.119396 0.075516 0.272519 0.047 Uiso 1 1 calc R U . . .
C01S C 0.8837(5) 0.8364(2) 0.1176(3) 0.0283(9) Uani 1 1 d . . . . .
C01T C 1.3504(5) 0.8900(2) 0.2918(4) 0.0364(11) Uani 1 1 d . . . . .
H24 H 1.427428 0.910429 0.264239 0.044 Uiso 1 1 calc R U . . .
C01U C 0.8279(5) 0.1230(3) 0.3679(4) 0.0458(14) Uani 1 1 d . . . . .
H39 H 0.862678 0.076668 0.352162 0.069 Uiso 1 1 calc R U . . .
H40 H 0.803478 0.121924 0.429216 0.069 Uiso 1 1 calc R U . . .
H41 H 0.905631 0.157652 0.363905 0.069 Uiso 1 1 calc R U . . .
C01V C 1.2855(5) 0.9283(2) 0.3532(3) 0.0358(11) Uani 1 1 d . . . . .
H25 H 1.316911 0.974863 0.367458 0.043 Uiso 1 1 calc R U . . .
C01W C 1.3862(5) 0.4358(2) 0.4988(3) 0.0303(10) Uani 1 1 d . . . . .
H42 H 1.387739 0.440874 0.563728 0.045 Uiso 1 1 calc R U . . .
H43 H 1.410838 0.480646 0.473155 0.045 Uiso 1 1 calc R U . . .
H44 H 1.458625 0.400389 0.487000 0.045 Uiso 1 1 calc R U . . .
C01X C 0.5738(5) 0.0845(2) 0.3076(4) 0.0390(12) Uani 1 1 d . . . . .
H45 H 0.617216 0.039142 0.295768 0.058 Uiso 1 1 calc R U . . .
H46 H 0.487043 0.093113 0.262942 0.058 Uiso 1 1 calc R U . . .
H47 H 0.544175 0.084149 0.367741 0.058 Uiso 1 1 calc R U . . .
C01Y C 0.7297(6) 0.1492(3) 0.2074(4) 0.0481(14) Uani 1 1 d . . . . .
H48 H 0.799291 0.187985 0.205373 0.072 Uiso 1 1 calc R U . . .
H49 H 0.640491 0.158097 0.164799 0.072 Uiso 1 1 calc R U . . .
H50 H 0.775770 0.105531 0.191290 0.072 Uiso 1 1 calc R U . . .
C01Z C 0.7347(6) 0.8624(3) 0.0681(4) 0.0530(15) Uani 1 1 d . . . . .
H51 H 0.689608 0.894857 0.106796 0.079 Uiso 1 1 calc R U . . .
H52 H 0.668842 0.822435 0.053129 0.079 Uiso 1 1 calc R U . . .
H53 H 0.750980 0.886575 0.012842 0.079 Uiso 1 1 calc R U . . .
C020 C 0.9597(6) 0.7915(3) 0.0529(3) 0.0487(14) Uani 1 1 d . . . . .
H54 H 0.970768 0.818808 -0.000873 0.073 Uiso 1 1 calc R U . . .
H55 H 0.899656 0.749906 0.035795 0.073 Uiso 1 1 calc R U . . .
H56 H 1.057355 0.777072 0.082498 0.073 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
S001 O00B 1.425(3) . ?
S001 O00K 1.438(3) . ?
S001 O00C 1.453(3) . ?
S001 C01F 1.831(4) . ?
S002 O00F 1.439(3) . ?
S002 O00J 1.443(3) . ?
S002 O00E 1.452(3) . ?
S002 C00U 1.830(4) . ?
Si03 O008 1.709(3) . ?
Si03 C01M 1.841(4) . ?
Si03 C00X 1.875(4) . ?
Si03 C01S 1.888(4) . ?
Si04 O00D 1.722(3) . ?
Si04 C01O 1.838(4) . ?
Si04 C00O 1.872(4) . ?
Si04 C01L 1.879(4) . ?
F005 C00U 1.336(5) . ?
F006 C00U 1.330(5) . ?
F007 C01F 1.326(5) . ?
O008 C00L 1.289(5) . ?
F009 C00U 1.329(5) . ?
F00A C01F 1.325(5) . ?
O00D C00Y 1.297(5) . ?
F00G C01F 1.340(5) . ?
N1 C00L 1.314(5) . ?
N1 C00M 1.434(5) . ?
N1 H26 0.8800 . ?
N00I C00Y 1.312(5) . ?
N00I C016 1.440(5) . ?
N00I H1 0.8800 . ?
C00L C00V 1.463(6) . ?
C00M C01G 1.391(5) . ?
C00M C00X 1.405(5) . ?
C00N C00W 1.374(6) . ?
C00N C014 1.396(6) . ?
C00N H2 0.9500 . ?
C00O C016 1.404(5) . ?
C00O C014 1.419(5) . ?
C00P C019 1.405(6) . ?
C00P C00X 1.420(6) . ?
C00P C013 1.476(6) . ?
C00Q C00R 1.376(6) . ?
C00Q C00S 1.399(6) . ?
C00Q H3 0.9500 . ?
C00R C01E 1.383(6) . ?
C00R H4 0.9500 . ?
C00S C010 1.391(5) . ?
C00S C00Y 1.472(6) . ?
C00T C01D 1.384(6) . ?
C00T C01I 1.397(6) . ?
C00T C014 1.493(6) . ?
C00V C012 1.391(5) . ?
C00V C018 1.393(6) . ?
C00W C015 1.397(6) . ?
C00W H5 0.9500 . ?
C00Z C017 1.384(6) . ?
C00Z C01J 1.394(6) . ?
C00Z C01N 1.501(6) . ?
C010 C01H 1.386(6) . ?
C010 H6 0.9500 . ?
C011 C019 1.378(6) . ?
C011 C01G 1.383(6) . ?
C011 H7 0.9500 . ?
C012 C017 1.393(6) . ?
C012 H8 0.9500 . ?
C013 C01A 1.401(6) . ?
C013 C01K 1.405(6) . ?
C015 C016 1.393(6) . ?
C015 H9 0.9500 . ?
C017 H10 0.9500 . ?
C018 C01J 1.388(6) . ?
C018 H11 0.9500 . ?
C019 H12 0.9500 . ?
C01A C01Q 1.387(6) . ?
C01A H13 0.9500 . ?
C01B C01R 1.370(7) . ?
C01B C01C 1.380(7) . ?
C01B H14 0.9500 . ?
C01C C01D 1.392(7) . ?
C01C H15 0.9500 . ?
C01D H16 0.9500 . ?
C01E C01H 1.399(6) . ?
C01E C01W 1.519(6) . ?
C01G H17 0.9500 . ?
C01H H18 0.9500 . ?
C01I C01R 1.393(6) . ?
C01I H19 0.9500 . ?
C01J H20 0.9500 . ?
C01K C01T 1.387(6) . ?
C01K H21 0.9500 . ?
C01L C01Y 1.527(7) . ?
C01L C01X 1.543(6) . ?
C01L C01U 1.548(7) . ?
C01M H27 0.9800 . ?
C01M H28 0.9800 . ?
C01M H29 0.9800 . ?
C01N H30 0.9800 . ?
C01N H31 0.9800 . ?
C01N H32 0.9800 . ?
C01O H33 0.9800 . ?
C01O H34 0.9800 . ?
C01O H35 0.9800 . ?
C01P C01S 1.526(6) . ?
C01P H36 0.9800 . ?
C01P H37 0.9800 . ?
C01P H38 0.9800 . ?
C01Q C01V 1.406(7) . ?
C01Q H22 0.9500 . ?
C01R H23 0.9500 . ?
C01S C020 1.535(7) . ?
C01S C01Z 1.541(6) . ?
C01T C01V 1.376(7) . ?
C01T H24 0.9500 . ?
C01U H39 0.9800 . ?
C01U H40 0.9800 . ?
C01U H41 0.9800 . ?
C01V H25 0.9500 . ?
C01W H42 0.9800 . ?
C01W H43 0.9800 . ?
C01W H44 0.9800 . ?
C01X H45 0.9800 . ?
C01X H46 0.9800 . ?
C01X H47 0.9800 . ?
C01Y H48 0.9800 . ?
C01Y H49 0.9800 . ?
C01Y H50 0.9800 . ?
C01Z H51 0.9800 . ?
C01Z H52 0.9800 . ?
C01Z H53 0.9800 . ?
C020 H54 0.9800 . ?
C020 H55 0.9800 . ?
C020 H56 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
O00B S001 O00K 116.1(2) . . ?
O00B S001 O00C 114.65(18) . . ?
O00K S001 O00C 114.09(18) . . ?
O00B S001 C01F 103.15(19) . . ?
O00K S001 C01F 104.2(2) . . ?
O00C S001 C01F 102.26(18) . . ?
O00F S002 O00J 115.80(19) . . ?
O00F S002 O00E 114.23(18) . . ?
O00J S002 O00E 114.89(18) . . ?
O00F S002 C00U 103.10(18) . . ?
O00J S002 C00U 103.6(2) . . ?
O00E S002 C00U 102.83(19) . . ?
O008 Si03 C01M 102.55(18) . . ?
O008 Si03 C00X 98.66(16) . . ?
C01M Si03 C00X 120.2(2) . . ?
O008 Si03 C01S 101.85(16) . . ?
C01M Si03 C01S 114.8(2) . . ?
C00X Si03 C01S 114.28(18) . . ?
O00D Si04 C01O 106.40(19) . . ?
O00D Si04 C00O 97.69(16) . . ?
C01O Si04 C00O 108.52(19) . . ?
O00D Si04 C01L 100.44(17) . . ?
C01O Si04 C01L 113.6(2) . . ?
C00O Si04 C01L 126.47(19) . . ?
C00L O008 Si03 131.8(3) . . ?
C00Y O00D Si04 127.8(3) . . ?
C00L N1 C00M 126.9(3) . . ?
C00L N1 H26 116.5 . . ?
C00M N1 H26 116.5 . . ?
C00Y N00I C016 126.7(3) . . ?
C00Y N00I H1 116.7 . . ?
C016 N00I H1 116.7 . . ?
O008 C00L N1 120.9(4) . . ?
O008 C00L C00V 115.6(3) . . ?
N1 C00L C00V 123.4(4) . . ?
C01G C00M C00X 121.9(4) . . ?
C01G C00M N1 115.2(3) . . ?
C00X C00M N1 122.8(3) . . ?
C00W C00N C014 120.7(4) . . ?
C00W C00N H2 119.7 . . ?
C014 C00N H2 119.7 . . ?
C016 C00O C014 116.7(4) . . ?
C016 C00O Si04 115.5(3) . . ?
C014 C00O Si04 126.5(3) . . ?
C019 C00P C00X 120.2(4) . . ?
C019 C00P C013 118.4(3) . . ?
C00X C00P C013 121.5(3) . . ?
C00R C00Q C00S 120.3(4) . . ?
C00R C00Q H3 119.8 . . ?
C00S C00Q H3 119.8 . . ?
C00Q C00R C01E 121.0(4) . . ?
C00Q C00R H4 119.5 . . ?
C01E C00R H4 119.5 . . ?
C010 C00S C00Q 119.2(4) . . ?
C010 C00S C00Y 123.5(4) . . ?
C00Q C00S C00Y 117.3(3) . . ?
C01D C00T C01I 118.9(4) . . ?
C01D C00T C014 119.7(4) . . ?
C01I C00T C014 121.3(4) . . ?
F009 C00U F006 108.0(3) . . ?
F009 C00U F005 106.8(4) . . ?
F006 C00U F005 107.6(3) . . ?
F009 C00U S002 111.8(3) . . ?
F006 C00U S002 110.9(3) . . ?
F005 C00U S002 111.5(3) . . ?
C012 C00V C018 118.7(4) . . ?
C012 C00V C00L 123.7(4) . . ?
C018 C00V C00L 117.6(4) . . ?
C00N C00W C015 120.4(4) . . ?
C00N C00W H5 119.8 . . ?
C015 C00W H5 119.8 . . ?
C00M C00X C00P 117.2(3) . . ?
C00M C00X Si03 118.4(3) . . ?
C00P C00X Si03 124.0(3) . . ?
O00D C00Y N00I 120.6(3) . . ?
O00D C00Y C00S 115.9(3) . . ?
N00I C00Y C00S 123.5(3) . . ?
C017 C00Z C01J 118.3(4) . . ?
C017 C00Z C01N 121.2(4) . . ?
C01J C00Z C01N 120.5(4) . . ?
C01H C010 C00S 120.0(4) . . ?
C01H C010 H6 120.0 . . ?
C00S C010 H6 120.0 . . ?
C019 C011 C01G 120.1(4) . . ?
C019 C011 H7 119.9 . . ?
C01G C011 H7 119.9 . . ?
C00V C012 C017 119.9(4) . . ?
C00V C012 H8 120.0 . . ?
C017 C012 H8 120.0 . . ?
C01A C013 C01K 118.4(4) . . ?
C01A C013 C00P 121.2(4) . . ?
C01K C013 C00P 120.4(4) . . ?
C00N C014 C00O 120.7(4) . . ?
C00N C014 C00T 118.2(4) . . ?
C00O C014 C00T 121.1(4) . . ?
C016 C015 C00W 118.8(4) . . ?
C016 C015 H9 120.6 . . ?
C00W C015 H9 120.6 . . ?
C015 C016 C00O 122.6(4) . . ?
C015 C016 N00I 114.9(4) . . ?
C00O C016 N00I 122.5(3) . . ?
C00Z C017 C012 121.6(4) . . ?
C00Z C017 H10 119.2 . . ?
C012 C017 H10 119.2 . . ?
C01J C018 C00V 120.9(4) . . ?
C01J C018 H11 119.6 . . ?
C00V C018 H11 119.6 . . ?
C011 C019 C00P 120.7(4) . . ?
C011 C019 H12 119.7 . . ?
C00P C019 H12 119.7 . . ?
C01Q C01A C013 121.2(4) . . ?
C01Q C01A H13 119.4 . . ?
C013 C01A H13 119.4 . . ?
C01R C01B C01C 119.8(4) . . ?
C01R C01B H14 120.1 . . ?
C01C C01B H14 120.1 . . ?
C01B C01C C01D 120.5(5) . . ?
C01B C01C H15 119.7 . . ?
C01D C01C H15 119.7 . . ?
C00T C01D C01C 120.2(4) . . ?
C00T C01D H16 119.9 . . ?
C01C C01D H16 119.9 . . ?
C00R C01E C01H 118.7(4) . . ?
C00R C01E C01W 120.2(4) . . ?
C01H C01E C01W 121.0(4) . . ?
F00A C01F F007 107.6(4) . . ?
F00A C01F F00G 107.3(4) . . ?
F007 C01F F00G 107.5(4) . . ?
F00A C01F S001 111.5(3) . . ?
F007 C01F S001 112.4(3) . . ?
F00G C01F S001 110.3(3) . . ?
C011 C01G C00M 119.9(4) . . ?
C011 C01G H17 120.1 . . ?
C00M C01G H17 120.1 . . ?
C010 C01H C01E 120.7(4) . . ?
C010 C01H H18 119.6 . . ?
C01E C01H H18 119.6 . . ?
C01R C01I C00T 120.2(4) . . ?
C01R C01I H19 119.9 . . ?
C00T C01I H19 119.9 . . ?
C018 C01J C00Z 120.6(4) . . ?
C018 C01J H20 119.7 . . ?
C00Z C01J H20 119.7 . . ?
C01T C01K C013 120.0(4) . . ?
C01T C01K H21 120.0 . . ?
C013 C01K H21 120.0 . . ?
C01Y C01L C01X 111.4(4) . . ?
C01Y C01L C01U 109.2(4) . . ?
C01X C01L C01U 107.0(4) . . ?
C01Y C01L Si04 111.5(3) . . ?
C01X C01L Si04 111.5(3) . . ?
C01U C01L Si04 105.8(3) . . ?
Si03 C01M H27 109.5 . . ?
Si03 C01M H28 109.5 . . ?
H27 C01M H28 109.5 . . ?
Si03 C01M H29 109.5 . . ?
H27 C01M H29 109.5 . . ?
H28 C01M H29 109.5 . . ?
C00Z C01N H30 109.5 . . ?
C00Z C01N H31 109.5 . . ?
H30 C01N H31 109.5 . . ?
C00Z C01N H32 109.5 . . ?
H30 C01N H32 109.5 . . ?
H31 C01N H32 109.5 . . ?
Si04 C01O H33 109.5 . . ?
Si04 C01O H34 109.5 . . ?
H33 C01O H34 109.5 . . ?
Si04 C01O H35 109.5 . . ?
H33 C01O H35 109.5 . . ?
H34 C01O H35 109.5 . . ?
C01S C01P H36 109.5 . . ?
C01S C01P H37 109.5 . . ?
H36 C01P H37 109.5 . . ?
C01S C01P H38 109.5 . . ?
H36 C01P H38 109.5 . . ?
H37 C01P H38 109.5 . . ?
C01A C01Q C01V 119.6(4) . . ?
C01A C01Q H22 120.2 . . ?
C01V C01Q H22 120.2 . . ?
C01B C01R C01I 120.3(4) . . ?
C01B C01R H23 119.8 . . ?
C01I C01R H23 119.8 . . ?
C01P C01S C020 109.8(4) . . ?
C01P C01S C01Z 108.1(4) . . ?
C020 C01S C01Z 108.8(4) . . ?
C01P C01S Si03 113.3(3) . . ?
C020 C01S Si03 108.3(3) . . ?
C01Z C01S Si03 108.5(3) . . ?
C01V C01T C01K 121.3(4) . . ?
C01V C01T H24 119.3 . . ?
C01K C01T H24 119.3 . . ?
C01L C01U H39 109.5 . . ?
C01L C01U H40 109.5 . . ?
H39 C01U H40 109.5 . . ?
C01L C01U H41 109.5 . . ?
H39 C01U H41 109.5 . . ?
H40 C01U H41 109.5 . . ?
C01T C01V C01Q 119.4(4) . . ?
C01T C01V H25 120.3 . . ?
C01Q C01V H25 120.3 . . ?
C01E C01W H42 109.5 . . ?
C01E C01W H43 109.5 . . ?
H42 C01W H43 109.5 . . ?
C01E C01W H44 109.5 . . ?
H42 C01W H44 109.5 . . ?
H43 C01W H44 109.5 . . ?
C01L C01X H45 109.5 . . ?
C01L C01X H46 109.5 . . ?
H45 C01X H46 109.5 . . ?
C01L C01X H47 109.5 . . ?
H45 C01X H47 109.5 . . ?
H46 C01X H47 109.5 . . ?
C01L C01Y H48 109.5 . . ?
C01L C01Y H49 109.5 . . ?
H48 C01Y H49 109.5 . . ?
C01L C01Y H50 109.5 . . ?
H48 C01Y H50 109.5 . . ?
H49 C01Y H50 109.5 . . ?
C01S C01Z H51 109.5 . . ?
C01S C01Z H52 109.5 . . ?
H51 C01Z H52 109.5 . . ?
C01S C01Z H53 109.5 . . ?
H51 C01Z H53 109.5 . . ?
H52 C01Z H53 109.5 . . ?
C01S C020 H54 109.5 . . ?
C01S C020 H55 109.5 . . ?
H54 C020 H55 109.5 . . ?
C01S C020 H56 109.5 . . ?
H54 C020 H56 109.5 . . ?
H55 C020 H56 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
C01M Si03 O008 C00L -119.0(4) . . . . ?
C00X Si03 O008 C00L 4.7(4) . . . . ?
C01S Si03 O008 C00L 121.9(4) . . . . ?
C01O Si04 O00D C00Y -80.5(4) . . . . ?
C00O Si04 O00D C00Y 31.5(4) . . . . ?
C01L Si04 O00D C00Y 160.9(3) . . . . ?
Si03 O008 C00L N1 -7.2(6) . . . . ?
Si03 O008 C00L C00V 175.9(3) . . . . ?
C00M N1 C00L O008 2.5(6) . . . . ?
C00M N1 C00L C00V 179.2(3) . . . . ?
C00L N1 C00M C01G -175.3(4) . . . . ?
C00L N1 C00M C00X 3.9(6) . . . . ?
O00D Si04 C00O C016 -28.9(3) . . . . ?
C01O Si04 C00O C016 81.3(3) . . . . ?
C01L Si04 C00O C016 -138.0(3) . . . . ?
O00D Si04 C00O C014 164.5(3) . . . . ?
C01O Si04 C00O C014 -85.3(4) . . . . ?
C01L Si04 C00O C014 55.4(4) . . . . ?
C00S C00Q C00R C01E 0.9(6) . . . . ?
C00R C00Q C00S C010 1.0(6) . . . . ?
C00R C00Q C00S C00Y -176.7(4) . . . . ?
O00F S002 C00U F009 176.9(3) . . . . ?
O00J S002 C00U F009 55.8(3) . . . . ?
O00E S002 C00U F009 -64.1(3) . . . . ?
O00F S002 C00U F006 56.4(3) . . . . ?
O00J S002 C00U F006 -64.7(3) . . . . ?
O00E S002 C00U F006 175.4(3) . . . . ?
O00F S002 C00U F005 -63.5(3) . . . . ?
O00J S002 C00U F005 175.4(3) . . . . ?
O00E S002 C00U F005 55.5(3) . . . . ?
O008 C00L C00V C012 -170.5(4) . . . . ?
N1 C00L C00V C012 12.6(6) . . . . ?
O008 C00L C00V C018 9.5(5) . . . . ?
N1 C00L C00V C018 -167.4(4) . . . . ?
C014 C00N C00W C015 2.4(6) . . . . ?
C01G C00M C00X C00P 0.4(6) . . . . ?
N1 C00M C00X C00P -178.7(3) . . . . ?
C01G C00M C00X Si03 173.8(3) . . . . ?
N1 C00M C00X Si03 -5.3(5) . . . . ?
C019 C00P C00X C00M 0.3(5) . . . . ?
C013 C00P C00X C00M 179.7(4) . . . . ?
C019 C00P C00X Si03 -172.7(3) . . . . ?
C013 C00P C00X Si03 6.6(5) . . . . ?
O008 Si03 C00X C00M 1.6(3) . . . . ?
C01M Si03 C00X C00M 111.7(3) . . . . ?
C01S Si03 C00X C00M -105.7(3) . . . . ?
O008 Si03 C00X C00P 174.5(3) . . . . ?
C01M Si03 C00X C00P -75.4(4) . . . . ?
C01S Si03 C00X C00P 67.3(4) . . . . ?
Si04 O00D C00Y N00I -15.3(6) . . . . ?
Si04 O00D C00Y C00S 163.2(3) . . . . ?
C016 N00I C00Y O00D -9.7(6) . . . . ?
C016 N00I C00Y C00S 171.8(4) . . . . ?
C010 C00S C00Y O00D 176.6(4) . . . . ?
C00Q C00S C00Y O00D -5.9(5) . . . . ?
C010 C00S C00Y N00I -4.9(6) . . . . ?
C00Q C00S C00Y N00I 172.6(4) . . . . ?
C00Q C00S C010 C01H -2.0(6) . . . . ?
C00Y C00S C010 C01H 175.5(4) . . . . ?
C018 C00V C012 C017 1.2(6) . . . . ?
C00L C00V C012 C017 -178.9(4) . . . . ?
C019 C00P C013 C01A -122.1(4) . . . . ?
C00X C00P C013 C01A 58.6(5) . . . . ?
C019 C00P C013 C01K 57.5(5) . . . . ?
C00X C00P C013 C01K -121.9(4) . . . . ?
C00W C00N C014 C00O 0.8(6) . . . . ?
C00W C00N C014 C00T -177.7(4) . . . . ?
C016 C00O C014 C00N -3.5(6) . . . . ?
Si04 C00O C014 C00N 162.9(3) . . . . ?
C016 C00O C014 C00T 174.9(4) . . . . ?
Si04 C00O C014 C00T -18.6(5) . . . . ?
C01D C00T C014 C00N 92.6(5) . . . . ?
C01I C00T C014 C00N -84.6(5) . . . . ?
C01D C00T C014 C00O -85.9(5) . . . . ?
C01I C00T C014 C00O 96.9(5) . . . . ?
C00N C00W C015 C016 -2.6(6) . . . . ?
C00W C015 C016 C00O -0.4(6) . . . . ?
C00W C015 C016 N00I 179.2(4) . . . . ?
C014 C00O C016 C015 3.4(6) . . . . ?
Si04 C00O C016 C015 -164.6(3) . . . . ?
C014 C00O C016 N00I -176.2(3) . . . . ?
Si04 C00O C016 N00I 15.8(5) . . . . ?
C00Y N00I C016 C015 -172.2(4) . . . . ?
C00Y N00I C016 C00O 7.4(6) . . . . ?
C01J C00Z C017 C012 2.6(6) . . . . ?
C01N C00Z C017 C012 -178.0(4) . . . . ?
C00V C012 C017 C00Z -2.1(7) . . . . ?
C012 C00V C018 C01J -0.7(6) . . . . ?
C00L C00V C018 C01J 179.3(4) . . . . ?
C01G C011 C019 C00P 0.9(6) . . . . ?
C00X C00P C019 C011 -1.0(6) . . . . ?
C013 C00P C019 C011 179.7(4) . . . . ?
C01K C013 C01A C01Q 2.8(6) . . . . ?
C00P C013 C01A C01Q -177.6(4) . . . . ?
C01R C01B C01C C01D 0.0(7) . . . . ?
C01I C00T C01D C01C -2.5(7) . . . . ?
C014 C00T C01D C01C -179.8(4) . . . . ?
C01B C01C C01D C00T 1.5(7) . . . . ?
C00Q C00R C01E C01H -1.8(6) . . . . ?
C00Q C00R C01E C01W 177.1(4) . . . . ?
O00B S001 C01F F00A -179.5(3) . . . . ?
O00K S001 C01F F00A -57.8(4) . . . . ?
O00C S001 C01F F00A 61.2(4) . . . . ?
O00B S001 C01F F007 -58.5(3) . . . . ?
O00K S001 C01F F007 63.1(3) . . . . ?
O00C S001 C01F F007 -177.8(3) . . . . ?
O00B S001 C01F F00G 61.4(3) . . . . ?
O00K S001 C01F F00G -176.9(3) . . . . ?
O00C S001 C01F F00G -57.9(3) . . . . ?
C019 C011 C01G C00M -0.2(6) . . . . ?
C00X C00M C01G C011 -0.4(6) . . . . ?
N1 C00M C01G C011 178.7(3) . . . . ?
C00S C010 C01H C01E 1.2(6) . . . . ?
C00R C01E C01H C010 0.7(6) . . . . ?
C01W C01E C01H C010 -178.1(4) . . . . ?
C01D C00T C01I C01R 2.1(7) . . . . ?
C014 C00T C01I C01R 179.3(4) . . . . ?
C00V C018 C01J C00Z 1.2(6) . . . . ?
C017 C00Z C01J C018 -2.1(6) . . . . ?
C01N C00Z C01J C018 178.5(4) . . . . ?
C01A C013 C01K C01T -3.4(6) . . . . ?
C00P C013 C01K C01T 177.0(4) . . . . ?
O00D Si04 C01L C01Y -66.2(3) . . . . ?
C01O Si04 C01L C01Y -179.4(3) . . . . ?
C00O Si04 C01L C01Y 41.6(4) . . . . ?
O00D Si04 C01L C01X 168.5(3) . . . . ?
C01O Si04 C01L C01X 55.3(4) . . . . ?
C00O Si04 C01L C01X -83.8(4) . . . . ?
O00D Si04 C01L C01U 52.5(3) . . . . ?
C01O Si04 C01L C01U -60.7(4) . . . . ?
C00O Si04 C01L C01U 160.2(3) . . . . ?
C013 C01A C01Q C01V -0.5(7) . . . . ?
C01C C01B C01R C01I -0.4(7) . . . . ?
C00T C01I C01R C01B -0.6(7) . . . . ?
O008 Si03 C01S C01P 164.4(3) . . . . ?
C01M Si03 C01S C01P 54.4(4) . . . . ?
C00X Si03 C01S C01P -90.3(4) . . . . ?
O008 Si03 C01S C020 -73.6(3) . . . . ?
C01M Si03 C01S C020 176.5(3) . . . . ?
C00X Si03 C01S C020 31.7(4) . . . . ?
O008 Si03 C01S C01Z 44.4(4) . . . . ?
C01M Si03 C01S C01Z -65.6(4) . . . . ?
C00X Si03 C01S C01Z 149.6(3) . . . . ?
C013 C01K C01T C01V 1.8(7) . . . . ?
C01K C01T C01V C01Q 0.6(7) . . . . ?
C01A C01Q C01V C01T -1.2(7) . . . . ?

_refine_diff_density_max         1.055
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.072



