# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_4145
_database_code_depnum_ccdc_archive 'CCDC 2307476'
loop_
_audit_author_name
_audit_author_address
'Norimitsu Tohnai'
;Osaka University
Japan
;
_audit_update_record             
;
2024-03-09 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H76 N4 O12 Si4'
_chemical_formula_sum            'C36 H76 N4 O12 Si4'
_chemical_formula_weight         869.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONSiFS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6119(2)
_cell_length_b                   22.4858(4)
_cell_length_c                   23.6228(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.304(2)
_cell_angle_gamma                90
_cell_volume                     5083.76(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13393
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      73.7630
_cell_measurement_theta_min      3.7490
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30731
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.532
_diffrn_reflns_theta_min         2.719
_diffrn_ambient_temperature      213.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  55.00   0.50    0.77    --    0.00  19.00 -30.00  146
  2  ω    -57.00  17.00   0.50    0.77    --    0.00 -37.00 -30.00  148
  3  ω     15.00  84.00   0.50    0.77    --    0.00  37.00   0.00  138
  4  ω     85.00 180.00   0.50    3.07    --   94.90  45.00-180.00  190
  5  ω      5.00 111.00   0.50    3.07    --   94.90 -30.00  30.00  212
  6  ω     33.00 120.00   0.50    3.07    --   94.90 -82.00 -30.00  174
  7  ω    135.00 160.00   0.50    3.07    --   94.90  15.00-150.00   50
  8  ω     71.00 116.00   0.50    3.07    --   94.90  15.00-150.00   90
  9  ω     70.00  96.00   0.50    3.07    --   94.90 -45.00   0.00   52
 10  ω      5.00 111.00   0.50    3.07    --   94.90 -61.00 -30.00  212
 11  ω     99.00 184.00   0.50    3.07    --   94.90  30.00 150.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0504233000
_diffrn_orient_matrix_UB_12      0.0316712000
_diffrn_orient_matrix_UB_13      0.0522071000
_diffrn_orient_matrix_UB_21      0.1275162000
_diffrn_orient_matrix_UB_22      -0.0242805000
_diffrn_orient_matrix_UB_23      0.0371366000
_diffrn_orient_matrix_UB_31      0.0842201000
_diffrn_orient_matrix_UB_32      0.0557287000
_diffrn_orient_matrix_UB_33      -0.0135146000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8471
_reflns_number_total             10101
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10101
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+1.4407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1353
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si5-C01D \\sim Si5-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C01L \\sim C01J \\sim C1 \\sim C01K \\sim Si5: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Si5, C01L, C1, C01K, C01J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(HI)=Sof(HJ)=Sof(O11A)=Sof(C01L)=Sof(H11)=Sof(HU)=Sof(C1)=Sof(H1A)=
 Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(1)
 Sof(O11)=Sof(C01D)=Sof(H3)=Sof(HF)=Sof(HG)=Sof(H4)=Sof(HH)=Sof(C01J)=Sof(H9)=
 Sof(HS)=Sof(C01K)=Sof(H10)=Sof(HT)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00O(H00C,H00D), C00R(H00E,H00F), C00S(H00I,H00J), C00T(H00K,
 H00L), C00V(H00M,H00N), C011(H01A,H01B), C013(H01F,H01G), C014(H01H,H01I),
 C01E(H4,HH), C01E(HI,HJ), C01J(H9,HS), C01K(H10,HT), C01L(H11,HU), C1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 N00G(H00G), N00H(H00H), N1(H1), N2(H2)
6.c Idealised Me refined as rotating group:
 C00Y(H00O,H00P,H00Q), C00Z(H00R,H00S,H00T), C012(H01C,H01D,H01E), C015(H01J,
 H01K,H01L), C016(H01M,H01N,H01O), C017(H01P,H01Q,H01R), C018(H01S,H01T,H01U),
 C019(H01V,H01W,H01X), C01A(H01Y,H,HA), C01B(H01Z,HB,HC), C01C(H01,HD,HE),
 C01D(H3,HF,HG), C01F(H5,HK,HL), C01G(H6,HM,HN), C01H(H7,HO,HP), C01I(H8,HQ,HR),
  C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si01 Si 0.10870(5) 0.82249(2) 0.28635(2) 0.05041(14) Uani 1 1 d . . . . .
Si02 Si 0.41999(5) 0.78526(3) 0.31561(2) 0.05095(14) Uani 1 1 d . . . . .
Si5 Si 0.01400(6) 0.69232(3) 0.30117(2) 0.05849(15) Uani 1 1 d D U . . .
Si04 Si 0.31894(7) 0.66259(3) 0.27784(3) 0.07119(19) Uani 1 1 d . . . . .
O10 O -0.44134(14) 0.97950(6) 0.40550(6) 0.0546(3) Uani 1 1 d . . . . .
O006 O 0.04009(15) 0.76319(6) 0.31160(6) 0.0584(3) Uani 1 1 d . . . . .
O007 O 0.27632(14) 0.81306(6) 0.28443(6) 0.0580(3) Uani 1 1 d . . . . .
O008 O 0.95054(15) 0.80061(6) 0.54803(6) 0.0626(4) Uani 1 1 d . . . . .
O009 O 0.93929(15) 0.47092(7) 0.31633(6) 0.0645(4) Uani 1 1 d . . . . .
O00A O -0.31861(16) 1.01178(7) 0.33344(6) 0.0637(4) Uani 1 1 d . . . . .
O00B O 0.40650(15) 0.71314(6) 0.31512(6) 0.0617(4) Uani 1 1 d . . . . .
O00C O 0.84806(16) 0.88052(7) 0.50264(7) 0.0725(4) Uani 1 1 d . . . . .
O00D O -0.43988(17) 0.59542(7) 0.47800(6) 0.0700(4) Uani 1 1 d . . . . .
O00E O -0.30391(19) 0.66724(7) 0.52070(8) 0.0795(5) Uani 1 1 d . . . . .
O00F O 0.78120(19) 0.49280(9) 0.37927(7) 0.0833(5) Uani 1 1 d . . . . .
N00G N -0.22112(18) 0.95480(8) 0.40548(8) 0.0625(4) Uani 1 1 d . . . . .
H00G H -0.234968 0.938228 0.437763 0.075 Uiso 1 1 calc R U . . .
N00H N 0.73029(18) 0.79500(8) 0.51451(8) 0.0619(4) Uani 1 1 d . . . . .
H00H H 0.734289 0.760105 0.530491 0.074 Uiso 1 1 calc R U . . .
N1 N 0.7329(2) 0.50384(10) 0.28464(8) 0.0730(5) Uani 1 1 d . . . . .
H1 H 0.767624 0.505713 0.251959 0.088 Uiso 1 1 calc R U . . .
C00J C -0.3262(2) 0.98431(8) 0.37742(8) 0.0512(4) Uani 1 1 d . . . . .
O11 O 0.1558(3) 0.65941(14) 0.30118(18) 0.0662(8) Uani 0.679(6) 1 d . . P A 1
C00L C 0.8431(2) 0.82979(9) 0.51974(9) 0.0548(5) Uani 1 1 d . . . . .
N2 N -0.2226(2) 0.60478(11) 0.45667(8) 0.0794(6) Uani 1 1 d . . . . .
H2 H -0.243713 0.575271 0.433647 0.095 Uiso 1 1 calc R U . . .
C00N C 0.5861(2) 0.79190(9) 0.42190(8) 0.0549(4) Uani 1 1 d . . . . .
H00A H 0.593007 0.748416 0.421659 0.066 Uiso 1 1 calc R U . . .
H00B H 0.663154 0.807808 0.402041 0.066 Uiso 1 1 calc R U . . .
C00O C 0.4472(2) 0.81064(9) 0.39011(9) 0.0547(4) Uani 1 1 d . . . . .
H00C H 0.441322 0.854146 0.390634 0.066 Uiso 1 1 calc R U . . .
H00D H 0.370954 0.795195 0.410715 0.066 Uiso 1 1 calc R U . . .
C00P C -0.3206(2) 0.62615(10) 0.48795(9) 0.0609(5) Uani 1 1 d . . . . .
C00Q C -0.5648(2) 1.01656(9) 0.39023(9) 0.0559(5) Uani 1 1 d . . . . .
C00R C -0.0696(2) 0.89347(9) 0.34955(10) 0.0608(5) Uani 1 1 d . . . . .
H00E H -0.132718 0.895896 0.314581 0.073 Uiso 1 1 calc R U . . .
H00F H -0.096897 0.858796 0.371110 0.073 Uiso 1 1 calc R U . . .
C00S C 0.6008(2) 0.81374(10) 0.48284(9) 0.0592(5) Uani 1 1 d . . . . .
H00I H 0.596337 0.857284 0.482874 0.071 Uiso 1 1 calc R U . . .
H00J H 0.521814 0.798878 0.502178 0.071 Uiso 1 1 calc R U . . .
C00T C 0.0803(2) 0.88529(10) 0.33423(10) 0.0614(5) Uani 1 1 d . . . . .
H00K H 0.141164 0.879843 0.369488 0.074 Uiso 1 1 calc R U . . .
H00L H 0.109587 0.921975 0.316324 0.074 Uiso 1 1 calc R U . . .
C00U C 0.8152(2) 0.48956(10) 0.33096(9) 0.0625(5) Uani 1 1 d . . . . .
C00V C -0.0849(2) 0.94915(10) 0.38452(11) 0.0644(5) Uani 1 1 d . . . . .
H00M H -0.013418 0.948847 0.416922 0.077 Uiso 1 1 calc R U . . .
H00N H -0.068008 0.983974 0.361168 0.077 Uiso 1 1 calc R U . . .
C00W C 1.0894(2) 0.82753(11) 0.55670(10) 0.0657(5) Uani 1 1 d . . . . .
C00X C 1.0359(3) 0.43941(11) 0.35787(10) 0.0695(6) Uani 1 1 d . . . . .
C00Y C -0.6635(2) 0.99746(12) 0.43315(10) 0.0737(6) Uani 1 1 d . . . . .
H00O H -0.683083 0.955306 0.428777 0.111 Uiso 1 1 calc R U . . .
H00P H -0.749998 1.019733 0.426913 0.111 Uiso 1 1 calc R U . . .
H00Q H -0.620727 1.005103 0.471263 0.111 Uiso 1 1 calc R U . . .
C00Z C 0.0284(2) 0.83644(13) 0.21379(10) 0.0762(7) Uani 1 1 d . . . . .
H00R H 0.055921 0.805361 0.188626 0.114 Uiso 1 1 calc R U . . .
H00S H 0.059495 0.874666 0.200685 0.114 Uiso 1 1 calc R U . . .
H00T H -0.072494 0.836660 0.213826 0.114 Uiso 1 1 calc R U . . .
C010 C -0.5613(3) 0.60778(11) 0.50884(10) 0.0683(6) Uani 1 1 d . . . . .
C011 C 0.5500(3) 0.58057(10) 0.28504(11) 0.0709(6) Uani 1 1 d . . . . .
H01A H 0.566813 0.596325 0.247605 0.085 Uiso 1 1 calc R U . . .
H01B H 0.609382 0.602406 0.313914 0.085 Uiso 1 1 calc R U . . .
C012 C -0.5237(3) 1.08160(11) 0.39882(13) 0.0802(7) Uani 1 1 d . . . . .
H01C H -0.472044 1.086476 0.435795 0.120 Uiso 1 1 calc R U . . .
H01D H -0.607149 1.106023 0.396745 0.120 Uiso 1 1 calc R U . . .
H01E H -0.465561 1.093701 0.369390 0.120 Uiso 1 1 calc R U . . .
C013 C 0.5855(3) 0.51636(11) 0.28801(12) 0.0750(6) Uani 1 1 d . . . . .
H01F H 0.557562 0.500192 0.323788 0.090 Uiso 1 1 calc R U . . .
H01G H 0.531155 0.495696 0.256819 0.090 Uiso 1 1 calc R U . . .
C014 C 0.3933(2) 0.58927(11) 0.29533(12) 0.0749(7) Uani 1 1 d . . . . .
H01H H 0.382992 0.581195 0.335493 0.090 Uiso 1 1 calc R U . . .
H01I H 0.338016 0.559462 0.272890 0.090 Uiso 1 1 calc R U . . .
C015 C -0.6253(3) 1.00296(13) 0.33030(10) 0.0768(7) Uani 1 1 d . . . . .
H01J H -0.564884 1.019298 0.303497 0.115 Uiso 1 1 calc R U . . .
H01K H -0.717426 1.020625 0.323743 0.115 Uiso 1 1 calc R U . . .
H01L H -0.632349 0.960228 0.325200 0.115 Uiso 1 1 calc R U . . .
C016 C 0.5676(2) 0.80735(14) 0.27557(11) 0.0818(7) Uani 1 1 d . . . . .
H01M H 0.549672 0.794609 0.236346 0.123 Uiso 1 1 calc R U . . .
H01N H 0.652681 0.788819 0.292414 0.123 Uiso 1 1 calc R U . . .
H01O H 0.578003 0.850251 0.276900 0.123 Uiso 1 1 calc R U . . .
C017 C 1.1554(3) 0.42407(14) 0.32289(13) 0.0905(8) Uani 1 1 d . . . . .
H01P H 1.120256 0.400766 0.290088 0.136 Uiso 1 1 calc R U . . .
H01Q H 1.225055 0.401232 0.345927 0.136 Uiso 1 1 calc R U . . .
H01R H 1.197328 0.460402 0.310275 0.136 Uiso 1 1 calc R U . . .
C018 C 0.9668(4) 0.38367(13) 0.37779(13) 0.0919(8) Uani 1 1 d . . . . .
H01S H 0.895181 0.394506 0.402253 0.138 Uiso 1 1 calc R U . . .
H01T H 1.036293 0.358878 0.398753 0.138 Uiso 1 1 calc R U . . .
H01U H 0.924674 0.361916 0.345129 0.138 Uiso 1 1 calc R U . . .
C019 C 1.1718(3) 0.78028(14) 0.59114(14) 0.0954(9) Uani 1 1 d . . . . .
H01V H 1.135272 0.776102 0.627855 0.143 Uiso 1 1 calc R U . . .
H01W H 1.269354 0.791859 0.596562 0.143 Uiso 1 1 calc R U . . .
H01X H 1.163537 0.742654 0.571026 0.143 Uiso 1 1 calc R U . . .
C01A C -0.6662(3) 0.56157(13) 0.48627(13) 0.0920(8) Uani 1 1 d . . . . .
H01Y H -0.685918 0.566537 0.445532 0.138 Uiso 1 1 calc R U . . .
H H -0.751870 0.566330 0.504551 0.138 Uiso 1 1 calc R U . . .
HA H -0.628343 0.522154 0.494252 0.138 Uiso 1 1 calc R U . . .
C01B C 1.0847(3) 0.88470(13) 0.59016(14) 0.0957(9) Uani 1 1 d . . . . .
H01Z H 1.043139 0.915845 0.565724 0.144 Uiso 1 1 calc R U . . .
HB H 1.178864 0.896135 0.604303 0.144 Uiso 1 1 calc R U . . .
HC H 1.029091 0.878782 0.621934 0.144 Uiso 1 1 calc R U . . .
C01C C 1.0850(3) 0.47921(14) 0.40708(13) 0.0981(9) Uani 1 1 d . . . . .
H01 H 1.118043 0.516552 0.392719 0.147 Uiso 1 1 calc R U . . .
HD H 1.160432 0.459881 0.430251 0.147 Uiso 1 1 calc R U . . .
HE H 1.008076 0.486804 0.429929 0.147 Uiso 1 1 calc R U . . .
C01D C -0.1148(8) 0.6772(5) 0.2442(3) 0.095(2) Uani 0.679(6) 1 d D . P A 1
H3 H -0.085345 0.693826 0.209288 0.143 Uiso 0.679(6) 1 calc R U P A 1
HF H -0.202753 0.695072 0.252117 0.143 Uiso 0.679(6) 1 calc R U P A 1
HG H -0.126515 0.634576 0.239945 0.143 Uiso 0.679(6) 1 calc R U P A 1
C01E C -0.0824(3) 0.62917(16) 0.45986(11) 0.0940(9) Uani 1 1 d . . . . .
H4 H -0.017826 0.595939 0.456205 0.113 Uiso 0.679(6) 1 calc R U P A 1
HH H -0.061551 0.645592 0.498135 0.113 Uiso 0.679(6) 1 calc R U P A 1
HI H -0.009328 0.599997 0.471243 0.113 Uiso 0.321(6) 1 calc R U P A 2
HJ H -0.070588 0.665156 0.483214 0.113 Uiso 0.321(6) 1 calc R U P A 2
C01F C 1.1462(3) 0.83518(18) 0.49973(14) 0.1051(10) Uani 1 1 d . . . . .
H5 H 1.136729 0.798105 0.478741 0.158 Uiso 1 1 calc R U . . .
HK H 1.244109 0.846179 0.505354 0.158 Uiso 1 1 calc R U . . .
HL H 1.094358 0.866188 0.478450 0.158 Uiso 1 1 calc R U . . .
C01G C -0.5251(4) 0.5985(2) 0.57123(12) 0.1258(15) Uani 1 1 d . . . . .
H6 H -0.484027 0.559393 0.577596 0.189 Uiso 1 1 calc R U . . .
HM H -0.609153 0.601461 0.590858 0.189 Uiso 1 1 calc R U . . .
HN H -0.458815 0.628615 0.585640 0.189 Uiso 1 1 calc R U . . .
C01H C -0.6171(4) 0.66869(14) 0.4922(2) 0.1331(16) Uani 1 1 d . . . . .
H7 H -0.560981 0.698771 0.513027 0.200 Uiso 1 1 calc R U . . .
HO H -0.713231 0.671902 0.501196 0.200 Uiso 1 1 calc R U . . .
HP H -0.612834 0.674539 0.451723 0.200 Uiso 1 1 calc R U . . .
C01I C 0.3207(5) 0.68108(17) 0.20167(13) 0.1264(14) Uani 1 1 d . . . . .
H8 H 0.282147 0.720544 0.194688 0.190 Uiso 1 1 calc R U . . .
HQ H 0.264947 0.652292 0.178977 0.190 Uiso 1 1 calc R U . . .
HR H 0.416096 0.680112 0.191364 0.190 Uiso 1 1 calc R U . . .
C01J C -0.0459(4) 0.67895(17) 0.41584(15) 0.0674(11) Uani 0.679(6) 1 d . U P A
1
H9 H -0.096051 0.715707 0.423129 0.081 Uiso 0.679(6) 1 calc R U P A 1
HS H 0.054530 0.687395 0.420509 0.081 Uiso 0.679(6) 1 calc R U P A 1
C01K C -0.0855(5) 0.6588(2) 0.35842(18) 0.0793(12) Uani 0.679(6) 1 d . U P A 1
H10 H -0.185048 0.667351 0.349247 0.095 Uiso 0.679(6) 1 calc R U P A 1
HT H -0.074023 0.615554 0.357394 0.095 Uiso 0.679(6) 1 calc R U P A 1
O11A O 0.1686(6) 0.6675(3) 0.2733(3) 0.0602(16) Uani 0.321(6) 1 d . . P A 2
C01L C 0.0266(9) 0.6600(4) 0.3739(4) 0.078(3) Uani 0.321(6) 1 d . U P A 2
H11 H 0.089035 0.625496 0.374672 0.094 Uiso 0.321(6) 1 calc R U P A 2
HU H 0.070029 0.689510 0.400456 0.094 Uiso 0.321(6) 1 calc R U P A 2
C1 C -0.0994(14) 0.6422(5) 0.3932(4) 0.114(4) Uani 0.321(6) 1 d . U P A 2
H1A H -0.132853 0.606230 0.372871 0.136 Uiso 0.321(6) 1 calc R U P A 2
H1B H -0.169423 0.673505 0.385100 0.136 Uiso 0.321(6) 1 calc R U P A 2
C2 C -0.0876(13) 0.6812(9) 0.2294(4) 0.060(3) Uani 0.321(6) 1 d D . P A 2
H2A H -0.028414 0.690592 0.199517 0.090 Uiso 0.321(6) 1 calc R U P A 2
H2B H -0.168641 0.707090 0.226210 0.090 Uiso 0.321(6) 1 calc R U P A 2
H2C H -0.117928 0.640084 0.225638 0.090 Uiso 0.321(6) 1 calc R U P A 2


_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 O006 1.6252(15) . ?
Si01 O007 1.6298(14) . ?
Si01 C00T 1.845(2) . ?
Si01 C00Z 1.840(2) . ?
Si02 O007 1.6286(13) . ?
Si02 O00B 1.6268(15) . ?
Si02 C00O 1.846(2) . ?
Si02 C016 1.844(2) . ?
Si5 O006 1.6284(15) . ?
Si5 O11 1.551(3) . ?
Si5 C01D 1.775(7) . ?
Si5 C01K 1.884(4) . ?
Si5 O11A 1.771(6) . ?
Si5 C01L 1.858(8) . ?
Si5 C2 1.894(9) . ?
Si04 O00B 1.6244(15) . ?
Si04 O11 1.711(4) . ?
Si04 C014 1.829(2) . ?
Si04 C01I 1.848(3) . ?
Si04 O11A 1.444(6) . ?
O10 C00J 1.346(2) . ?
O10 C00Q 1.467(2) . ?
O008 C00L 1.348(2) . ?
O008 C00W 1.463(3) . ?
O009 C00U 1.340(2) . ?
O009 C00X 1.469(3) . ?
O00A C00J 1.217(2) . ?
O00C C00L 1.213(2) . ?
O00D C00P 1.341(3) . ?
O00D C010 1.458(3) . ?
O00E C00P 1.206(3) . ?
O00F C00U 1.218(3) . ?
N00G H00G 0.8700 . ?
N00G C00J 1.333(3) . ?
N00G C00V 1.448(3) . ?
N00H H00H 0.8700 . ?
N00H C00L 1.333(3) . ?
N00H C00S 1.454(3) . ?
N1 H1 0.8700 . ?
N1 C00U 1.329(3) . ?
N1 C013 1.454(3) . ?
N2 H2 0.8700 . ?
N2 C00P 1.339(3) . ?
N2 C01E 1.451(4) . ?
C00N H00A 0.9800 . ?
C00N H00B 0.9800 . ?
C00N C00O 1.530(3) . ?
C00N C00S 1.515(3) . ?
C00O H00C 0.9800 . ?
C00O H00D 0.9800 . ?
C00Q C00Y 1.513(3) . ?
C00Q C012 1.524(3) . ?
C00Q C015 1.511(3) . ?
C00R H00E 0.9800 . ?
C00R H00F 0.9800 . ?
C00R C00T 1.530(3) . ?
C00R C00V 1.514(3) . ?
C00S H00I 0.9800 . ?
C00S H00J 0.9800 . ?
C00T H00K 0.9800 . ?
C00T H00L 0.9800 . ?
C00V H00M 0.9800 . ?
C00V H00N 0.9800 . ?
C00W C019 1.516(4) . ?
C00W C01B 1.512(3) . ?
C00W C01F 1.508(4) . ?
C00X C017 1.515(4) . ?
C00X C018 1.514(4) . ?
C00X C01C 1.508(3) . ?
C00Y H00O 0.9700 . ?
C00Y H00P 0.9700 . ?
C00Y H00Q 0.9700 . ?
C00Z H00R 0.9700 . ?
C00Z H00S 0.9700 . ?
C00Z H00T 0.9700 . ?
C010 C01A 1.511(3) . ?
C010 C01G 1.497(4) . ?
C010 C01H 1.509(4) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 C013 1.484(3) . ?
C011 C014 1.559(3) . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C012 H01E 0.9700 . ?
C013 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 H01J 0.9700 . ?
C015 H01K 0.9700 . ?
C015 H01L 0.9700 . ?
C016 H01M 0.9700 . ?
C016 H01N 0.9700 . ?
C016 H01O 0.9700 . ?
C017 H01P 0.9700 . ?
C017 H01Q 0.9700 . ?
C017 H01R 0.9700 . ?
C018 H01S 0.9700 . ?
C018 H01T 0.9700 . ?
C018 H01U 0.9700 . ?
C019 H01V 0.9700 . ?
C019 H01W 0.9700 . ?
C019 H01X 0.9700 . ?
C01A H01Y 0.9700 . ?
C01A H 0.9700 . ?
C01A HA 0.9700 . ?
C01B H01Z 0.9700 . ?
C01B HB 0.9700 . ?
C01B HC 0.9700 . ?
C01C H01 0.9700 . ?
C01C HD 0.9700 . ?
C01C HE 0.9700 . ?
C01D H3 0.9700 . ?
C01D HF 0.9700 . ?
C01D HG 0.9700 . ?
C01E H4 0.9800 . ?
C01E HH 0.9800 . ?
C01E HI 0.9800 . ?
C01E HJ 0.9800 . ?
C01E C01J 1.589(4) . ?
C01E C1 1.595(10) . ?
C01F H5 0.9700 . ?
C01F HK 0.9700 . ?
C01F HL 0.9700 . ?
C01G H6 0.9700 . ?
C01G HM 0.9700 . ?
C01G HN 0.9700 . ?
C01H H7 0.9700 . ?
C01H HO 0.9700 . ?
C01H HP 0.9700 . ?
C01I H8 0.9700 . ?
C01I HQ 0.9700 . ?
C01I HR 0.9700 . ?
C01J H9 0.9800 . ?
C01J HS 0.9800 . ?
C01J C01K 1.447(6) . ?
C01K H10 0.9800 . ?
C01K HT 0.9800 . ?
C01L H11 0.9800 . ?
C01L HU 0.9800 . ?
C01L C1 1.393(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?

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
O006 Si01 O007 109.83(8) . . ?
O006 Si01 C00T 108.35(9) . . ?
O006 Si01 C00Z 109.41(10) . . ?
O007 Si01 C00T 108.60(9) . . ?
O007 Si01 C00Z 109.08(10) . . ?
C00Z Si01 C00T 111.56(12) . . ?
O007 Si02 C00O 110.61(8) . . ?
O007 Si02 C016 108.96(10) . . ?
O00B Si02 O007 108.40(8) . . ?
O00B Si02 C00O 108.62(9) . . ?
O00B Si02 C016 109.24(12) . . ?
C016 Si02 C00O 110.97(11) . . ?
O006 Si5 C01D 112.9(3) . . ?
O006 Si5 C01K 111.33(15) . . ?
O006 Si5 O11A 104.0(2) . . ?
O006 Si5 C01L 104.3(3) . . ?
O006 Si5 C2 108.9(6) . . ?
O11 Si5 O006 110.11(14) . . ?
O11 Si5 C01D 117.4(4) . . ?
O11 Si5 C01K 108.3(2) . . ?
C01D Si5 C01K 95.9(3) . . ?
O11A Si5 C01L 103.6(4) . . ?
O11A Si5 C2 90.3(5) . . ?
C01L Si5 C2 139.5(5) . . ?
O00B Si04 O11 107.39(14) . . ?
O00B Si04 C014 109.64(10) . . ?
O00B Si04 C01I 108.63(15) . . ?
O11 Si04 C014 103.89(15) . . ?
O11 Si04 C01I 114.49(19) . . ?
C014 Si04 C01I 112.58(15) . . ?
O11A Si04 O00B 116.9(3) . . ?
O11A Si04 C014 117.0(3) . . ?
O11A Si04 C01I 90.5(3) . . ?
C00J O10 C00Q 121.08(15) . . ?
Si01 O006 Si5 144.03(9) . . ?
Si02 O007 Si01 146.77(10) . . ?
C00L O008 C00W 121.05(17) . . ?
C00U O009 C00X 120.11(17) . . ?
Si04 O00B Si02 137.58(9) . . ?
C00P O00D C010 121.66(17) . . ?
C00J N00G H00G 118.6 . . ?
C00J N00G C00V 122.80(19) . . ?
C00V N00G H00G 118.6 . . ?
C00L N00H H00H 119.1 . . ?
C00L N00H C00S 121.85(18) . . ?
C00S N00H H00H 119.1 . . ?
C00U N1 H1 119.7 . . ?
C00U N1 C013 120.7(2) . . ?
C013 N1 H1 119.7 . . ?
O00A C00J O10 125.36(18) . . ?
O00A C00J N00G 125.07(19) . . ?
N00G C00J O10 109.56(17) . . ?
Si5 O11 Si04 144.2(2) . . ?
O00C C00L O008 124.81(19) . . ?
O00C C00L N00H 125.31(19) . . ?
N00H C00L O008 109.86(18) . . ?
C00P N2 H2 118.9 . . ?
C00P N2 C01E 122.2(2) . . ?
C01E N2 H2 118.9 . . ?
H00A C00N H00B 107.9 . . ?
C00O C00N H00A 109.2 . . ?
C00O C00N H00B 109.2 . . ?
C00S C00N H00A 109.2 . . ?
C00S C00N H00B 109.2 . . ?
C00S C00N C00O 112.17(16) . . ?
Si02 C00O H00C 108.5 . . ?
Si02 C00O H00D 108.5 . . ?
C00N C00O Si02 115.03(14) . . ?
C00N C00O H00C 108.5 . . ?
C00N C00O H00D 108.5 . . ?
H00C C00O H00D 107.5 . . ?
O00E C00P O00D 124.6(2) . . ?
O00E C00P N2 124.7(2) . . ?
N2 C00P O00D 110.6(2) . . ?
O10 C00Q C00Y 102.54(17) . . ?
O10 C00Q C012 108.55(17) . . ?
O10 C00Q C015 110.35(17) . . ?
C00Y C00Q C012 110.7(2) . . ?
C015 C00Q C00Y 111.07(19) . . ?
C015 C00Q C012 113.1(2) . . ?
H00E C00R H00F 107.9 . . ?
C00T C00R H00E 109.3 . . ?
C00T C00R H00F 109.3 . . ?
C00V C00R H00E 109.3 . . ?
C00V C00R H00F 109.3 . . ?
C00V C00R C00T 111.66(17) . . ?
N00H C00S C00N 113.25(17) . . ?
N00H C00S H00I 108.9 . . ?
N00H C00S H00J 108.9 . . ?
C00N C00S H00I 108.9 . . ?
C00N C00S H00J 108.9 . . ?
H00I C00S H00J 107.7 . . ?
Si01 C00T H00K 108.4 . . ?
Si01 C00T H00L 108.4 . . ?
C00R C00T Si01 115.65(15) . . ?
C00R C00T H00K 108.4 . . ?
C00R C00T H00L 108.4 . . ?
H00K C00T H00L 107.4 . . ?
O00F C00U O009 125.6(2) . . ?
O00F C00U N1 124.5(2) . . ?
N1 C00U O009 109.85(18) . . ?
N00G C00V C00R 113.27(17) . . ?
N00G C00V H00M 108.9 . . ?
N00G C00V H00N 108.9 . . ?
C00R C00V H00M 108.9 . . ?
C00R C00V H00N 108.9 . . ?
H00M C00V H00N 107.7 . . ?
O008 C00W C019 102.1(2) . . ?
O008 C00W C01B 110.7(2) . . ?
O008 C00W C01F 108.9(2) . . ?
C01B C00W C019 110.8(2) . . ?
C01F C00W C019 110.2(2) . . ?
C01F C00W C01B 113.6(3) . . ?
O009 C00X C017 102.10(19) . . ?
O009 C00X C018 109.8(2) . . ?
O009 C00X C01C 111.2(2) . . ?
C018 C00X C017 110.9(2) . . ?
C01C C00X C017 110.9(2) . . ?
C01C C00X C018 111.5(2) . . ?
C00Q C00Y H00O 109.5 . . ?
C00Q C00Y H00P 109.5 . . ?
C00Q C00Y H00Q 109.5 . . ?
H00O C00Y H00P 109.5 . . ?
H00O C00Y H00Q 109.5 . . ?
H00P C00Y H00Q 109.5 . . ?
Si01 C00Z H00R 109.5 . . ?
Si01 C00Z H00S 109.5 . . ?
Si01 C00Z H00T 109.5 . . ?
H00R C00Z H00S 109.5 . . ?
H00R C00Z H00T 109.5 . . ?
H00S C00Z H00T 109.5 . . ?
O00D C010 C01A 103.4(2) . . ?
O00D C010 C01G 110.0(2) . . ?
O00D C010 C01H 108.9(2) . . ?
C01G C010 C01A 109.8(2) . . ?
C01G C010 C01H 115.3(3) . . ?
C01H C010 C01A 108.8(3) . . ?
H01A C011 H01B 108.2 . . ?
C013 C011 H01A 109.7 . . ?
C013 C011 H01B 109.7 . . ?
C013 C011 C014 109.6(2) . . ?
C014 C011 H01A 109.7 . . ?
C014 C011 H01B 109.7 . . ?
C00Q C012 H01C 109.5 . . ?
C00Q C012 H01D 109.5 . . ?
C00Q C012 H01E 109.5 . . ?
H01C C012 H01D 109.5 . . ?
H01C C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
N1 C013 C011 114.0(2) . . ?
N1 C013 H01F 108.7 . . ?
N1 C013 H01G 108.7 . . ?
C011 C013 H01F 108.7 . . ?
C011 C013 H01G 108.7 . . ?
H01F C013 H01G 107.6 . . ?
Si04 C014 H01H 108.3 . . ?
Si04 C014 H01I 108.3 . . ?
C011 C014 Si04 116.14(19) . . ?
C011 C014 H01H 108.3 . . ?
C011 C014 H01I 108.3 . . ?
H01H C014 H01I 107.4 . . ?
C00Q C015 H01J 109.5 . . ?
C00Q C015 H01K 109.5 . . ?
C00Q C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
Si02 C016 H01M 109.5 . . ?
Si02 C016 H01N 109.5 . . ?
Si02 C016 H01O 109.5 . . ?
H01M C016 H01N 109.5 . . ?
H01M C016 H01O 109.5 . . ?
H01N C016 H01O 109.5 . . ?
C00X C017 H01P 109.5 . . ?
C00X C017 H01Q 109.5 . . ?
C00X C017 H01R 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
H01P C017 H01R 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
C00X C018 H01S 109.5 . . ?
C00X C018 H01T 109.5 . . ?
C00X C018 H01U 109.5 . . ?
H01S C018 H01T 109.5 . . ?
H01S C018 H01U 109.5 . . ?
H01T C018 H01U 109.5 . . ?
C00W C019 H01V 109.5 . . ?
C00W C019 H01W 109.5 . . ?
C00W C019 H01X 109.5 . . ?
H01V C019 H01W 109.5 . . ?
H01V C019 H01X 109.5 . . ?
H01W C019 H01X 109.5 . . ?
C010 C01A H01Y 109.5 . . ?
C010 C01A H 109.5 . . ?
C010 C01A HA 109.5 . . ?
H01Y C01A H 109.5 . . ?
H01Y C01A HA 109.5 . . ?
H C01A HA 109.5 . . ?
C00W C01B H01Z 109.5 . . ?
C00W C01B HB 109.5 . . ?
C00W C01B HC 109.5 . . ?
H01Z C01B HB 109.5 . . ?
H01Z C01B HC 109.5 . . ?
HB C01B HC 109.5 . . ?
C00X C01C H01 109.5 . . ?
C00X C01C HD 109.5 . . ?
C00X C01C HE 109.5 . . ?
H01 C01C HD 109.5 . . ?
H01 C01C HE 109.5 . . ?
HD C01C HE 109.5 . . ?
Si5 C01D H3 109.5 . . ?
Si5 C01D HF 109.5 . . ?
Si5 C01D HG 109.5 . . ?
H3 C01D HF 109.5 . . ?
H3 C01D HG 109.5 . . ?
HF C01D HG 109.5 . . ?
N2 C01E H4 107.4 . . ?
N2 C01E HH 107.4 . . ?
N2 C01E HI 113.6 . . ?
N2 C01E HJ 113.6 . . ?
N2 C01E C01J 119.5(2) . . ?
N2 C01E C1 90.4(5) . . ?
H4 C01E HH 107.0 . . ?
HI C01E HJ 110.8 . . ?
C01J C01E H4 107.4 . . ?
C01J C01E HH 107.4 . . ?
C1 C01E HI 113.6 . . ?
C1 C01E HJ 113.6 . . ?
C00W C01F H5 109.5 . . ?
C00W C01F HK 109.5 . . ?
C00W C01F HL 109.5 . . ?
H5 C01F HK 109.5 . . ?
H5 C01F HL 109.5 . . ?
HK C01F HL 109.5 . . ?
C010 C01G H6 109.5 . . ?
C010 C01G HM 109.5 . . ?
C010 C01G HN 109.5 . . ?
H6 C01G HM 109.5 . . ?
H6 C01G HN 109.5 . . ?
HM C01G HN 109.5 . . ?
C010 C01H H7 109.5 . . ?
C010 C01H HO 109.5 . . ?
C010 C01H HP 109.5 . . ?
H7 C01H HO 109.5 . . ?
H7 C01H HP 109.5 . . ?
HO C01H HP 109.5 . . ?
Si04 C01I H8 109.5 . . ?
Si04 C01I HQ 109.5 . . ?
Si04 C01I HR 109.5 . . ?
H8 C01I HQ 109.5 . . ?
H8 C01I HR 109.5 . . ?
HQ C01I HR 109.5 . . ?
C01E C01J H9 109.7 . . ?
C01E C01J HS 109.7 . . ?
H9 C01J HS 108.2 . . ?
C01K C01J C01E 109.8(3) . . ?
C01K C01J H9 109.7 . . ?
C01K C01J HS 109.7 . . ?
Si5 C01K H10 108.2 . . ?
Si5 C01K HT 108.2 . . ?
C01J C01K Si5 116.1(3) . . ?
C01J C01K H10 108.2 . . ?
C01J C01K HT 108.2 . . ?
H10 C01K HT 107.4 . . ?
Si04 O11A Si5 149.9(5) . . ?
Si5 C01L H11 108.4 . . ?
Si5 C01L HU 108.4 . . ?
H11 C01L HU 107.5 . . ?
C1 C01L Si5 115.6(7) . . ?
C1 C01L H11 108.4 . . ?
C1 C01L HU 108.4 . . ?
C01E C1 H1A 109.4 . . ?
C01E C1 H1B 109.4 . . ?
C01L C1 C01E 111.3(9) . . ?
C01L C1 H1A 109.4 . . ?
C01L C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
Si5 C2 H2A 109.5 . . ?
Si5 C2 H2B 109.5 . . ?
Si5 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
Si5 C01L C1 C01E -167.1(6) . . . . ?
O006 Si01 O007 Si02 -37.6(2) . . . . ?
O006 Si01 C00T C00R -50.18(19) . . . . ?
O006 Si5 O11 Si04 -42.6(5) . . . . ?
O006 Si5 C01K C01J -40.9(4) . . . . ?
O006 Si5 O11A Si04 54.1(11) . . . . ?
O006 Si5 C01L C1 106.7(8) . . . . ?
O007 Si01 O006 Si5 -61.07(18) . . . . ?
O007 Si01 C00T C00R -169.44(16) . . . . ?
O007 Si02 O00B Si04 23.94(18) . . . . ?
O007 Si02 C00O C00N -174.53(14) . . . . ?
O00B Si02 O007 Si01 65.9(2) . . . . ?
O00B Si02 C00O C00N 66.61(17) . . . . ?
O00B Si04 O11 Si5 72.8(5) . . . . ?
O00B Si04 C014 C011 -59.0(2) . . . . ?
O00B Si04 O11A Si5 -25.7(12) . . . . ?
C00J O10 C00Q C00Y -178.45(17) . . . . ?
C00J O10 C00Q C012 -61.2(2) . . . . ?
C00J O10 C00Q C015 63.2(2) . . . . ?
C00J N00G C00V C00R -92.5(3) . . . . ?
O11 Si5 O006 Si01 60.3(2) . . . . ?
O11 Si5 C01K C01J 80.2(4) . . . . ?
O11 Si04 O00B Si02 -80.5(2) . . . . ?
O11 Si04 C014 C011 -173.5(2) . . . . ?
C00L O008 C00W C019 178.4(2) . . . . ?
C00L O008 C00W C01B 60.4(3) . . . . ?
C00L O008 C00W C01F -65.2(3) . . . . ?
C00L N00H C00S C00N 95.4(2) . . . . ?
N2 C01E C01J C01K -52.7(4) . . . . ?
N2 C01E C1 C01L -171.4(9) . . . . ?
C00O Si02 O007 Si01 -53.1(2) . . . . ?
C00O Si02 O00B Si04 144.18(15) . . . . ?
C00O C00N C00S N00H 178.28(18) . . . . ?
C00P O00D C010 C01A -177.4(2) . . . . ?
C00P O00D C010 C01G -60.3(3) . . . . ?
C00P O00D C010 C01H 67.0(3) . . . . ?
C00P N2 C01E C01J -94.3(3) . . . . ?
C00P N2 C01E C1 -123.0(5) . . . . ?
C00Q O10 C00J O00A -10.9(3) . . . . ?
C00Q O10 C00J N00G 168.43(16) . . . . ?
C00S N00H C00L O008 -176.35(18) . . . . ?
C00S N00H C00L O00C 4.9(3) . . . . ?
C00S C00N C00O Si02 -179.47(15) . . . . ?
C00T Si01 O006 Si5 -179.56(16) . . . . ?
C00T Si01 O007 Si02 80.8(2) . . . . ?
C00T C00R C00V N00G -173.19(19) . . . . ?
C00U O009 C00X C017 176.9(2) . . . . ?
C00U O009 C00X C018 59.1(3) . . . . ?
C00U O009 C00X C01C -64.8(3) . . . . ?
C00U N1 C013 C011 103.5(3) . . . . ?
C00V N00G C00J O10 176.86(17) . . . . ?
C00V N00G C00J O00A -3.8(3) . . . . ?
C00V C00R C00T Si01 -174.86(17) . . . . ?
C00W O008 C00L O00C -4.9(3) . . . . ?
C00W O008 C00L N00H 176.40(18) . . . . ?
C00X O009 C00U O00F 14.2(4) . . . . ?
C00X O009 C00U N1 -165.4(2) . . . . ?
C00Z Si01 O006 Si5 58.6(2) . . . . ?
C00Z Si01 O007 Si02 -157.45(19) . . . . ?
C00Z Si01 C00T C00R 70.3(2) . . . . ?
C010 O00D C00P O00E -2.9(3) . . . . ?
C010 O00D C00P N2 176.87(19) . . . . ?
C013 N1 C00U O009 170.2(2) . . . . ?
C013 N1 C00U O00F -9.4(4) . . . . ?
C013 C011 C014 Si04 -166.81(19) . . . . ?
C014 Si04 O00B Si02 167.25(16) . . . . ?
C014 Si04 O11 Si5 -171.1(4) . . . . ?
C014 Si04 O11A Si5 107.2(10) . . . . ?
C014 C011 C013 N1 -174.2(2) . . . . ?
C016 Si02 O007 Si01 -175.34(19) . . . . ?
C016 Si02 O00B Si04 -94.66(17) . . . . ?
C016 Si02 C00O C00N -53.48(19) . . . . ?
C01D Si5 O006 Si01 -73.0(3) . . . . ?
C01D Si5 O11 Si04 88.4(5) . . . . ?
C01D Si5 C01K C01J -158.3(5) . . . . ?
C01E N2 C00P O00D -178.9(2) . . . . ?
C01E N2 C00P O00E 0.9(4) . . . . ?
C01E C01J C01K Si5 -154.0(3) . . . . ?
C01I Si04 O00B Si02 43.8(2) . . . . ?
C01I Si04 O11 Si5 -47.9(5) . . . . ?
C01I Si04 C014 C011 62.0(2) . . . . ?
C01I Si04 O11A Si5 -137.0(11) . . . . ?
C01K Si5 O006 Si01 -179.6(2) . . . . ?
C01K Si5 O11 Si04 -164.5(4) . . . . ?
O11A Si5 O006 Si01 36.7(3) . . . . ?
O11A Si5 C01L C1 -144.7(8) . . . . ?
O11A Si04 O00B Si02 -56.6(4) . . . . ?
O11A Si04 C014 C011 164.9(4) . . . . ?
C01L Si5 O006 Si01 145.0(3) . . . . ?
C01L Si5 O11A Si04 -54.7(12) . . . . ?
C2 Si5 O006 Si01 -58.6(4) . . . . ?
C2 Si5 O11A Si04 163.7(12) . . . . ?
C2 Si5 C01L C1 -37.7(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.815
####################################################################### 
# 
# 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_exp_4146
_database_code_depnum_ccdc_archive 'CCDC 2307477'
loop_
_audit_author_name
_audit_author_address
'Norimitsu Tohnai'
;Osaka University
Japan
;
_audit_update_record             
;
2024-03-09 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H38 N2 O6 Si2'
_chemical_formula_sum            'C18 H38 N2 O6 Si2'
_chemical_formula_weight         434.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSiFS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.2917(2)
_cell_length_b                   14.8352(2)
_cell_length_c                   9.99670(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.5930(10)
_cell_angle_gamma                90
_cell_volume                     2563.42(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6577
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      74.0730
_cell_measurement_theta_min      3.8810
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14591
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.466
_diffrn_reflns_theta_min         3.927
_diffrn_ambient_temperature      213.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -55.00   0.50    0.76    --    0.00 -37.00   0.00   60
  2  ω    -88.00  18.00   0.50    0.76    --    0.00 -19.00-120.00  212
  3  ω     33.00  59.00   0.50    0.76    --    0.00  37.00 -90.00   52
  4  ω    -18.00  14.00   0.50    0.76    --    0.00 -37.00   0.00   64
  5  ω     76.00 103.00   0.50    3.02    --   94.90  45.00  30.00   54
  6  ω    122.00 166.00   0.50    3.02    --   94.90  45.00  30.00   88
  7  ω     75.00 169.00   0.50    3.02    --   94.90  45.00  60.00  188
  8  ω      6.00 118.00   0.50    3.02    --   94.90 -61.00 -60.00  224
  9  ω     34.00  73.00   0.50    3.02    --   94.90 -77.00 -90.00   78
 10  ω     13.00  46.00   0.50    3.02    --   94.90 -77.00   0.00   66
 11  ω     66.00  91.00   0.50    3.02    --   94.90 -77.00   0.00   50
 12  ω     19.00 105.00   0.50    3.02    --   94.90 -77.00 -60.00  172
 13  ω      6.00 100.00   0.50    3.02    --   94.90 -30.00  90.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0357141000
_diffrn_orient_matrix_UB_12      0.0941627000
_diffrn_orient_matrix_UB_13      -0.0179914000
_diffrn_orient_matrix_UB_21      0.0777981000
_diffrn_orient_matrix_UB_22      -0.0349189000
_diffrn_orient_matrix_UB_23      0.0581953000
_diffrn_orient_matrix_UB_31      0.0247117000
_diffrn_orient_matrix_UB_32      -0.0263002000
_diffrn_orient_matrix_UB_33      -0.1417233000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4343
_reflns_number_total             5051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+0.7119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C00D
 1.54 with sigma of 0.01
 Si01-C00N \\sim Si02-C00O \\sim Si-C6 \\sim Si1-C5
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Si1 \\sim C4 \\sim C1: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C3 \\sim C2 \\sim Si: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Si1, C4, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H00C)=Sof(H00D)=Sof(H00I)=Sof(H00J)=Sof(Si)=Sof(Si1)=Sof(O10A)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(H6C)=1-FVAR(1)
 Sof(Si01)=Sof(Si02)=Sof(O10)=Sof(H00A)=Sof(H00B)=Sof(C00E)=Sof(H00E)=
 Sof(H00F)=Sof(H00G)=Sof(H00H)=Sof(C00H)=Sof(H00K)=Sof(H00L)=Sof(C00I)=
 Sof(H00M)=Sof(H00N)=Sof(C00K)=Sof(H00O)=Sof(H00P)=Sof(C00N)=Sof(H00W)=
 Sof(H00X)=Sof(H00Y)=Sof(C00O)=Sof(H00Z)=Sof(H)=Sof(HA)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00D(H00C,H00D), C00E(H00E,H00F), C00G(H00G,H00H), C00G(H00I,
 H00J), C00H(H00K,H00L), C00I(H00M,H00N), C00K(H00O,H00P), C2(H2A,H2B), C4(H4A,
 H4B), C1(H1A,H1B), C3(H3A,H3B)
6.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
6.c Aromatic/amide H refined with riding coordinates:
 N007(H007), N008(H008)
6.d Idealised Me refined as rotating group:
 C00L(H00Q,H00R,H00S), C00M(H00T,H00U,H00V), C00N(H00W,H00X,H00Y), C00O(H00Z,H,
 HA), C00P(H00,HB,HC), C00Q(H1,HD,HE), C00R(H2,HF,HG), C00S(H3,HH,HI)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si01 Si 0.57507(3) 0.51467(4) 0.68204(6) 0.04534(18) Uani 0.8605(15) 1 d D . P
A 1
Si02 Si 0.49749(3) 0.35066(4) 0.53230(6) 0.04929(19) Uani 0.8605(15) 1 d D . P
A 1
O003 O 0.88839(7) 0.29316(10) 0.46883(12) 0.0564(4) Uani 1 1 d . . . . .
O004 O 0.80292(8) 0.23828(11) 0.61750(13) 0.0630(4) Uani 1 1 d . . . . .
O005 O 0.47212(8) 0.40628(10) 0.40124(16) 0.0645(4) Uani 1 1 d . . . . .
O006 O 0.82987(11) 0.86992(10) 0.71604(15) 0.0723(5) Uani 1 1 d . . . . .
N007 N 0.81854(10) 0.72275(11) 0.72326(17) 0.0553(4) Uani 1 1 d . . . . .
H007 H 0.834549 0.728965 0.806026 0.066 Uiso 1 1 calc R U . . .
N008 N 0.77542(9) 0.24065(12) 0.39627(15) 0.0531(4) Uani 1 1 d . . . . .
H008 H 0.793687 0.248581 0.316906 0.064 Uiso 1 1 calc R U . . .
O009 O 0.80379(11) 0.79317(11) 0.52355(15) 0.0775(5) Uani 1 1 d . . . . .
O10 O 0.54695(9) 0.41561(11) 0.63275(17) 0.0595(4) Uani 0.8605(15) 1 d . . P A
1
C00B C 0.82087(10) 0.25629(13) 0.50371(18) 0.0483(4) Uani 1 1 d . . . . .
C00C C 0.81560(12) 0.79501(14) 0.6433(2) 0.0548(5) Uani 1 1 d . . . . .
C00D C 0.69619(11) 0.21069(15) 0.4091(2) 0.0555(5) Uani 1 1 d D . . . .
H00A H 0.693965 0.165676 0.480667 0.067 Uiso 0.8605(15) 1 calc R U P A 1
H00B H 0.678583 0.181882 0.325477 0.067 Uiso 0.8605(15) 1 calc R U P A 1
H00C H 0.696768 0.158097 0.468468 0.067 Uiso 0.1395(15) 1 calc R U P A 2
H00D H 0.677546 0.190052 0.320860 0.067 Uiso 0.1395(15) 1 calc R U P A 2
C00E C 0.64216(18) 0.2889(2) 0.4407(3) 0.0517(6) Uani 0.8605(15) 1 d . . P A 1
H00E H 0.636512 0.327505 0.361472 0.062 Uiso 0.8605(15) 1 calc R U P A 1
H00F H 0.665718 0.325135 0.512941 0.062 Uiso 0.8605(15) 1 calc R U P A 1
C00F C 0.94927(12) 0.31404(17) 0.5687(2) 0.0608(5) Uani 1 1 d . . . . .
C00G C 0.79574(11) 0.63466(14) 0.6752(2) 0.0557(5) Uani 1 1 d . . . . .
H00G H 0.826474 0.588260 0.721903 0.067 Uiso 0.8605(15) 1 calc R U P A 1
H00H H 0.805258 0.629987 0.579281 0.067 Uiso 0.8605(15) 1 calc R U P A 1
H00I H 0.819290 0.593668 0.741544 0.067 Uiso 0.1395(15) 1 calc R U P A 2
H00J H 0.826002 0.626960 0.594563 0.067 Uiso 0.1395(15) 1 calc R U P A 2
C00H C 0.70986(13) 0.61975(17) 0.6999(3) 0.0503(5) Uani 0.8605(15) 1 d . . P A
1
H00K H 0.700999 0.626698 0.795725 0.060 Uiso 0.8605(15) 1 calc R U P A 1
H00L H 0.679953 0.666561 0.652498 0.060 Uiso 0.8605(15) 1 calc R U P A 1
C00I C 0.67988(12) 0.52776(15) 0.6549(2) 0.0502(5) Uani 0.8605(15) 1 d . . P A
1
H00M H 0.708184 0.480654 0.704531 0.060 Uiso 0.8605(15) 1 calc R U P A 1
H00N H 0.689799 0.519733 0.559602 0.060 Uiso 0.8605(15) 1 calc R U P A 1
C00J C 0.81901(18) 0.95935(16) 0.6589(3) 0.0785(7) Uani 1 1 d . . . . .
C00K C 0.56166(13) 0.25794(15) 0.4826(3) 0.0573(6) Uani 0.8605(15) 1 d . . P A
1
H00O H 0.567718 0.215823 0.557660 0.069 Uiso 0.8605(15) 1 calc R U P A 1
H00P H 0.536856 0.225195 0.407834 0.069 Uiso 0.8605(15) 1 calc R U P A 1
C00L C 1.01308(14) 0.3537(2) 0.4854(2) 0.0795(7) Uani 1 1 d . . . . .
H00Q H 1.029012 0.309656 0.419902 0.119 Uiso 1 1 calc R U . . .
H00R H 1.056937 0.369463 0.543304 0.119 Uiso 1 1 calc R U . . .
H00S H 0.994029 0.407281 0.439650 0.119 Uiso 1 1 calc R U . . .
C00M C 0.97633(15) 0.2280(2) 0.6350(3) 0.1009(11) Uani 1 1 d . . . . .
H00T H 0.935376 0.203976 0.689010 0.151 Uiso 1 1 calc R U . . .
H00U H 1.021555 0.240275 0.691694 0.151 Uiso 1 1 calc R U . . .
H00V H 0.989482 0.184359 0.567081 0.151 Uiso 1 1 calc R U . . .
C00N C 0.55240(19) 0.5260(2) 0.8601(3) 0.0763(8) Uani 0.8605(15) 1 d D . P A 1
H00W H 0.497266 0.517862 0.870940 0.114 Uiso 0.8605(15) 1 calc R U P A 1
H00X H 0.567483 0.585491 0.891469 0.114 Uiso 0.8605(15) 1 calc R U P A 1
H00Y H 0.580490 0.480621 0.911627 0.114 Uiso 0.8605(15) 1 calc R U P A 1
C00O C 0.41082(17) 0.3083(2) 0.6188(4) 0.0756(8) Uani 0.8605(15) 1 d D . P A 1
H00Z H 0.377735 0.358660 0.640817 0.113 Uiso 0.8605(15) 1 calc R U P A 1
H H 0.427000 0.277249 0.700238 0.113 Uiso 0.8605(15) 1 calc R U P A 1
HA H 0.382540 0.266924 0.560394 0.113 Uiso 0.8605(15) 1 calc R U P A 1
C00P C 0.9206(2) 0.3843(2) 0.6652(3) 0.1087(12) Uani 1 1 d . . . . .
H00 H 0.899846 0.435357 0.615268 0.163 Uiso 1 1 calc R U . . .
HB H 0.963237 0.404260 0.723024 0.163 Uiso 1 1 calc R U . . .
HC H 0.880449 0.358476 0.719051 0.163 Uiso 1 1 calc R U . . .
C00Q C 0.8355(3) 1.02016(19) 0.7783(3) 0.1211(14) Uani 1 1 d . . . . .
H1 H 0.795605 1.011941 0.843596 0.182 Uiso 1 1 calc R U . . .
HD H 0.835859 1.082513 0.749123 0.182 Uiso 1 1 calc R U . . .
HE H 0.885457 1.004928 0.818558 0.182 Uiso 1 1 calc R U . . .
C00R C 0.8751(3) 0.9773(2) 0.5524(4) 0.1235(14) Uani 1 1 d . . . . .
H2 H 0.927262 0.967111 0.587259 0.185 Uiso 1 1 calc R U . . .
HF H 0.870001 1.039365 0.522807 0.185 Uiso 1 1 calc R U . . .
HG H 0.864662 0.937213 0.477372 0.185 Uiso 1 1 calc R U . . .
C00S C 0.7367(2) 0.9686(2) 0.6090(5) 0.1284(14) Uani 1 1 d . . . . .
H3 H 0.726659 0.925716 0.537341 0.193 Uiso 1 1 calc R U . . .
HH H 0.728118 1.029325 0.575614 0.193 Uiso 1 1 calc R U . . .
HI H 0.702045 0.956848 0.681627 0.193 Uiso 1 1 calc R U . . .
Si Si 0.5510(5) 0.4195(6) 0.3481(10) 0.127(3) Uani 0.1395(15) 1 d D U P A 2
Si1 Si 0.5864(4) 0.6088(5) 0.4617(10) 0.116(3) Uani 0.1395(15) 1 d D U P A 2
O10A O 0.5941(9) 0.5042(12) 0.422(2) 0.121(6) Uani 0.1395(15) 1 d . . P A 2
C2 C 0.6265(17) 0.337(2) 0.320(4) 0.136(5) Uani 0.1395(15) 1 d . U P A 2
H2A H 0.611469 0.296761 0.245010 0.163 Uiso 0.1395(15) 1 calc R U P A 2
H2B H 0.675114 0.366607 0.298287 0.163 Uiso 0.1395(15) 1 calc R U P A 2
C4 C 0.6752(16) 0.6517(19) 0.516(3) 0.125(6) Uani 0.1395(15) 1 d . U P A 2
H4A H 0.709393 0.655008 0.439513 0.150 Uiso 0.1395(15) 1 calc R U P A 2
H4B H 0.667738 0.713180 0.548964 0.150 Uiso 0.1395(15) 1 calc R U P A 2
C1 C 0.7192(19) 0.5895(18) 0.639(4) 0.121(8) Uani 0.1395(15) 1 d . U P A 2
H1A H 0.686503 0.586666 0.717049 0.145 Uiso 0.1395(15) 1 calc R U P A 2
H1B H 0.728105 0.527959 0.607047 0.145 Uiso 0.1395(15) 1 calc R U P A 2
C3 C 0.637(3) 0.278(3) 0.462(5) 0.140(7) Uani 0.1395(15) 1 d D U P A 2
H3A H 0.657401 0.314234 0.536137 0.168 Uiso 0.1395(15) 1 calc R U P A 2
H3B H 0.588533 0.248315 0.487324 0.168 Uiso 0.1395(15) 1 calc R U P A 2
C5 C 0.560(2) 0.676(3) 0.312(3) 0.174(19) Uani 0.1395(15) 1 d D . P A 2
H5A H 0.555202 0.739335 0.336498 0.261 Uiso 0.1395(15) 1 calc R U P A 2
H5B H 0.599353 0.669924 0.245513 0.261 Uiso 0.1395(15) 1 calc R U P A 2
H5C H 0.510603 0.655316 0.274237 0.261 Uiso 0.1395(15) 1 calc R U P A 2
C6 C 0.506(3) 0.451(3) 0.184(3) 0.23(3) Uani 0.1395(15) 1 d D . P A 2
H6A H 0.546196 0.465329 0.121876 0.342 Uiso 0.1395(15) 1 calc R U P A 2
H6B H 0.474924 0.401685 0.150071 0.342 Uiso 0.1395(15) 1 calc R U P A 2
H6C H 0.473405 0.503888 0.195784 0.342 Uiso 0.1395(15) 1 calc R U P A 2


_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 O005 1.6421(16) 3_666 ?
Si01 O10 1.6204(17) . ?
Si01 C00I 1.850(2) . ?
Si01 C00N 1.841(3) . ?
Si02 O005 1.5994(16) . ?
Si02 O10 1.6187(17) . ?
Si02 C00K 1.844(2) . ?
Si02 C00O 1.860(3) . ?
O003 C00B 1.344(2) . ?
O003 C00F 1.464(2) . ?
O004 C00B 1.217(2) . ?
O005 Si 1.490(7) . ?
O005 Si1 1.740(8) 3_666 ?
O006 C00C 1.347(2) . ?
O006 C00J 1.454(3) . ?
N007 H007 0.8700 . ?
N007 C00C 1.337(3) . ?
N007 C00G 1.443(2) . ?
N008 H008 0.8700 . ?
N008 C00B 1.333(2) . ?
N008 C00D 1.450(2) . ?
O009 C00C 1.210(2) . ?
C00D H00A 0.9800 . ?
C00D H00B 0.9800 . ?
C00D H00C 0.9800 . ?
C00D H00D 0.9800 . ?
C00D C00E 1.528(3) . ?
C00D C3 1.534(10) . ?
C00E H00E 0.9800 . ?
C00E H00F 0.9800 . ?
C00E C00K 1.535(4) . ?
C00F C00L 1.520(3) . ?
C00F C00M 1.507(4) . ?
C00F C00P 1.513(4) . ?
C00G H00G 0.9800 . ?
C00G H00H 0.9800 . ?
C00G H00I 0.9800 . ?
C00G H00J 0.9800 . ?
C00G C00H 1.528(3) . ?
C00G C1 1.52(3) . ?
C00H H00K 0.9800 . ?
C00H H00L 0.9800 . ?
C00H C00I 1.523(3) . ?
C00I H00M 0.9800 . ?
C00I H00N 0.9800 . ?
C00J C00Q 1.517(4) . ?
C00J C00R 1.485(5) . ?
C00J C00S 1.502(5) . ?
C00K H00O 0.9800 . ?
C00K H00P 0.9800 . ?
C00L H00Q 0.9700 . ?
C00L H00R 0.9700 . ?
C00L H00S 0.9700 . ?
C00M H00T 0.9700 . ?
C00M H00U 0.9700 . ?
C00M H00V 0.9700 . ?
C00N H00W 0.9700 . ?
C00N H00X 0.9700 . ?
C00N H00Y 0.9700 . ?
C00O H00Z 0.9700 . ?
C00O H 0.9700 . ?
C00O HA 0.9700 . ?
C00P H00 0.9700 . ?
C00P HB 0.9700 . ?
C00P HC 0.9700 . ?
C00Q H1 0.9700 . ?
C00Q HD 0.9700 . ?
C00Q HE 0.9700 . ?
C00R H2 0.9700 . ?
C00R HF 0.9700 . ?
C00R HG 0.9700 . ?
C00S H3 0.9700 . ?
C00S HH 0.9700 . ?
C00S HI 0.9700 . ?
Si O10A 1.627(19) . ?
Si C2 1.82(3) . ?
Si C6 1.853(9) . ?
Si1 O10A 1.609(19) . ?
Si1 C4 1.73(3) . ?
Si1 C5 1.853(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.67(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C1 1.70(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?

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
O005 Si01 C00I 109.01(9) 3_666 . ?
O005 Si01 C00N 107.99(12) 3_666 . ?
O10 Si01 O005 110.66(8) . 3_666 ?
O10 Si01 C00I 109.72(10) . . ?
O10 Si01 C00N 107.86(13) . . ?
C00N Si01 C00I 111.59(13) . . ?
O005 Si02 O10 109.22(9) . . ?
O005 Si02 C00K 108.51(11) . . ?
O005 Si02 C00O 110.41(13) . . ?
O10 Si02 C00K 107.44(10) . . ?
O10 Si02 C00O 109.35(14) . . ?
C00K Si02 C00O 111.83(14) . . ?
C00B O003 C00F 121.50(14) . . ?
Si01 O005 Si1 101.5(3) 3_666 3_666 ?
Si02 O005 Si01 154.81(11) . 3_666 ?
Si02 O005 Si1 56.0(3) . 3_666 ?
Si O005 Si1 148.8(5) . 3_666 ?
C00C O006 C00J 121.41(16) . . ?
C00C N007 H007 119.3 . . ?
C00C N007 C00G 121.43(17) . . ?
C00G N007 H007 119.3 . . ?
C00B N008 H008 119.4 . . ?
C00B N008 C00D 121.28(16) . . ?
C00D N008 H008 119.4 . . ?
Si02 O10 Si01 151.33(12) . . ?
O004 C00B O003 125.29(17) . . ?
O004 C00B N008 123.69(18) . . ?
N008 C00B O003 111.01(15) . . ?
N007 C00C O006 109.62(16) . . ?
O009 C00C O006 125.18(19) . . ?
O009 C00C N007 125.18(19) . . ?
N008 C00D H00A 109.3 . . ?
N008 C00D H00B 109.3 . . ?
N008 C00D H00C 107.7 . . ?
N008 C00D H00D 107.7 . . ?
N008 C00D C00E 111.7(2) . . ?
N008 C00D C3 118(2) . . ?
H00A C00D H00B 107.9 . . ?
H00C C00D H00D 107.1 . . ?
C00E C00D H00A 109.3 . . ?
C00E C00D H00B 109.3 . . ?
C3 C00D H00C 107.7 . . ?
C3 C00D H00D 107.7 . . ?
C00D C00E H00E 108.9 . . ?
C00D C00E H00F 108.9 . . ?
C00D C00E C00K 113.2(2) . . ?
H00E C00E H00F 107.8 . . ?
C00K C00E H00E 108.9 . . ?
C00K C00E H00F 108.9 . . ?
O003 C00F C00L 103.12(16) . . ?
O003 C00F C00M 109.2(2) . . ?
O003 C00F C00P 109.8(2) . . ?
C00M C00F C00L 110.4(2) . . ?
C00M C00F C00P 114.0(3) . . ?
C00P C00F C00L 109.8(2) . . ?
N007 C00G H00G 109.8 . . ?
N007 C00G H00H 109.8 . . ?
N007 C00G H00I 103.4 . . ?
N007 C00G H00J 103.4 . . ?
N007 C00G C00H 109.58(18) . . ?
N007 C00G C1 135.0(12) . . ?
H00G C00G H00H 108.2 . . ?
H00I C00G H00J 105.2 . . ?
C00H C00G H00G 109.8 . . ?
C00H C00G H00H 109.8 . . ?
C1 C00G H00I 103.4 . . ?
C1 C00G H00J 103.4 . . ?
C00G C00H H00K 108.8 . . ?
C00G C00H H00L 108.8 . . ?
H00K C00H H00L 107.7 . . ?
C00I C00H C00G 113.98(19) . . ?
C00I C00H H00K 108.8 . . ?
C00I C00H H00L 108.8 . . ?
Si01 C00I H00M 109.2 . . ?
Si01 C00I H00N 109.2 . . ?
C00H C00I Si01 112.18(15) . . ?
C00H C00I H00M 109.2 . . ?
C00H C00I H00N 109.2 . . ?
H00M C00I H00N 107.9 . . ?
O006 C00J C00Q 102.4(2) . . ?
O006 C00J C00R 111.4(3) . . ?
O006 C00J C00S 109.0(2) . . ?
C00R C00J C00Q 110.2(3) . . ?
C00R C00J C00S 112.1(3) . . ?
C00S C00J C00Q 111.3(3) . . ?
Si02 C00K H00O 108.7 . . ?
Si02 C00K H00P 108.7 . . ?
C00E C00K Si02 114.04(16) . . ?
C00E C00K H00O 108.7 . . ?
C00E C00K H00P 108.7 . . ?
H00O C00K H00P 107.6 . . ?
C00F C00L H00Q 109.5 . . ?
C00F C00L H00R 109.5 . . ?
C00F C00L H00S 109.5 . . ?
H00Q C00L H00R 109.5 . . ?
H00Q C00L H00S 109.5 . . ?
H00R C00L H00S 109.5 . . ?
C00F C00M H00T 109.5 . . ?
C00F C00M H00U 109.5 . . ?
C00F C00M H00V 109.5 . . ?
H00T C00M H00U 109.5 . . ?
H00T C00M H00V 109.5 . . ?
H00U C00M H00V 109.5 . . ?
Si01 C00N H00W 109.5 . . ?
Si01 C00N H00X 109.5 . . ?
Si01 C00N H00Y 109.5 . . ?
H00W C00N H00X 109.5 . . ?
H00W C00N H00Y 109.5 . . ?
H00X C00N H00Y 109.5 . . ?
Si02 C00O H00Z 109.5 . . ?
Si02 C00O H 109.5 . . ?
Si02 C00O HA 109.5 . . ?
H00Z C00O H 109.5 . . ?
H00Z C00O HA 109.5 . . ?
H C00O HA 109.5 . . ?
C00F C00P H00 109.5 . . ?
C00F C00P HB 109.5 . . ?
C00F C00P HC 109.5 . . ?
H00 C00P HB 109.5 . . ?
H00 C00P HC 109.5 . . ?
HB C00P HC 109.5 . . ?
C00J C00Q H1 109.5 . . ?
C00J C00Q HD 109.5 . . ?
C00J C00Q HE 109.5 . . ?
H1 C00Q HD 109.5 . . ?
H1 C00Q HE 109.5 . . ?
HD C00Q HE 109.5 . . ?
C00J C00R H2 109.5 . . ?
C00J C00R HF 109.5 . . ?
C00J C00R HG 109.5 . . ?
H2 C00R HF 109.5 . . ?
H2 C00R HG 109.5 . . ?
HF C00R HG 109.5 . . ?
C00J C00S H3 109.5 . . ?
C00J C00S HH 109.5 . . ?
C00J C00S HI 109.5 . . ?
H3 C00S HH 109.5 . . ?
H3 C00S HI 109.5 . . ?
HH C00S HI 109.5 . . ?
O005 Si O10A 110.6(8) . . ?
O005 Si C2 129.4(11) . . ?
O005 Si C6 89.0(18) . . ?
O10A Si C2 105.7(13) . . ?
O10A Si C6 112.2(17) . . ?
C2 Si C6 109(2) . . ?
O005 Si1 C5 124.7(16) 3_666 . ?
O10A Si1 C4 110.7(12) . . ?
O10A Si1 C5 109.9(17) . . ?
C4 Si1 C5 104.6(16) . . ?
Si1 O10A Si 144.9(11) . . ?
Si C2 H2A 110.5 . . ?
Si C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 Si 106.1(17) . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
Si1 C4 H4A 108.8 . . ?
Si1 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C1 C4 Si1 113.7(19) . . ?
C1 C4 H4A 108.8 . . ?
C1 C4 H4B 108.8 . . ?
C00G C1 C4 108(2) . . ?
C00G C1 H1A 110.2 . . ?
C00G C1 H1B 110.2 . . ?
C4 C1 H1A 110.2 . . ?
C4 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C00D C3 C2 96(2) . . ?
C00D C3 H3A 112.6 . . ?
C00D C3 H3B 112.6 . . ?
C2 C3 H3A 112.6 . . ?
C2 C3 H3B 112.6 . . ?
H3A C3 H3B 110.1 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si C6 H6A 109.5 . . ?
Si C6 H6B 109.5 . . ?
Si C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
O005 Si01 O10 Si02 7.1(3) 3_666 . . . ?
O005 Si01 C00I C00H 58.85(19) 3_666 . . . ?
O005 Si02 O10 Si01 16.5(3) . . . . ?
O005 Si02 C00K C00E 71.3(2) . . . . ?
O005 Si O10A Si1 -52(3) . . . . ?
O005 Si C2 C3 -51(3) . . . . ?
O005 Si1 O10A Si 78(3) 3_666 . . . ?
O005 Si1 C4 C1 54(2) 3_666 . . . ?
N007 C00G C00H C00I -178.99(19) . . . . ?
N007 C00G C1 C4 58(3) . . . . ?
N008 C00D C00E C00K -168.5(2) . . . . ?
N008 C00D C3 C2 76(3) . . . . ?
O10 Si01 C00I C00H -179.82(16) . . . . ?
O10 Si02 O005 Si01 -66.2(3) . . . 3_666 ?
O10 Si02 C00K C00E -46.6(2) . . . . ?
C00B O003 C00F C00L -179.96(19) . . . . ?
C00B O003 C00F C00M 62.7(3) . . . . ?
C00B O003 C00F C00P -63.0(3) . . . . ?
C00B N008 C00D C00E 79.8(3) . . . . ?
C00B N008 C00D C3 71(2) . . . . ?
C00C O006 C00J C00Q 175.6(3) . . . . ?
C00C O006 C00J C00R -66.6(3) . . . . ?
C00C O006 C00J C00S 57.7(3) . . . . ?
C00C N007 C00G C00H -91.2(2) . . . . ?
C00C N007 C00G C1 -72.9(19) . . . . ?
C00D N008 C00B O003 -172.88(17) . . . . ?
C00D N008 C00B O004 7.8(3) . . . . ?
C00D C00E C00K Si02 176.05(18) . . . . ?
C00F O003 C00B O004 1.3(3) . . . . ?
C00F O003 C00B N008 -178.03(18) . . . . ?
C00G N007 C00C O006 171.93(18) . . . . ?
C00G N007 C00C O009 -9.7(3) . . . . ?
C00G C00H C00I Si01 -178.16(16) . . . . ?
C00I Si01 O10 Si02 -113.2(2) . . . . ?
C00J O006 C00C N007 -170.6(2) . . . . ?
C00J O006 C00C O009 11.0(4) . . . . ?
C00K Si02 O005 Si01 176.9(2) . . . 3_666 ?
C00K Si02 O10 Si01 134.0(2) . . . . ?
C00N Si01 O10 Si02 125.0(3) . . . . ?
C00N Si01 C00I C00H -60.3(2) . . . . ?
C00O Si02 O005 Si01 54.0(3) . . . 3_666 ?
C00O Si02 O10 Si01 -104.5(3) . . . . ?
C00O Si02 C00K C00E -166.6(2) . . . . ?
Si C2 C3 C00D 176(2) . . . . ?
Si1 O005 Si O10A -53.4(12) 3_666 . . . ?
Si1 O005 Si C2 79.8(19) 3_666 . . . ?
Si1 O005 Si C6 -166.7(18) 3_666 . . . ?
Si1 C4 C1 C00G 179.8(18) . . . . ?
O10A Si C2 C3 84(3) . . . . ?
O10A Si1 C4 C1 -52(3) . . . . ?
C2 Si O10A Si1 164(2) . . . . ?
C4 Si1 O10A Si -168(2) . . . . ?
C5 Si1 O10A Si -53(3) . . . . ?
C5 Si1 C4 C1 -171(3) . . . . ?
C6 Si O10A Si1 46(3) . . . . ?
C6 Si C2 C3 -155(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.836
