data_3a
_audit_creation_date               2020-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      Kyushu University, Japan       
_audit_contact_author_name         Kohei Sekine

_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.8(C28 H28 N2 O Si)'
_chemical_formula_sum              'C28 H28 N2 O Si'
_chemical_formula_weight           436.61
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C28 H28 N2 O1 Si1'
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'

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

_cell_length_a                     12.4645(5)
_cell_length_b                     12.9987(5)
_cell_length_c                     16.7305(5)
_cell_angle_alpha                  83.723(3)
_cell_angle_beta                   73.112(3)
_cell_angle_gamma                  86.634(3)
_cell_volume                       2577.23(17)
_cell_formula_units_Z              5
_cell_measurement_reflns_used      28800
_cell_measurement_temperature      123(2)
_cell_measurement_theta_max        31.0640
_cell_measurement_theta_min        1.9060
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.140
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.74440
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.407
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               1160
_exptl_crystal_size_max            0.4
_exptl_crystal_size_mid            0.25
_exptl_crystal_size_min            0.24
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0927
_diffrn_reflns_av_unetI/netI       0.0651
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.898
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              45536
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.898
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           31.010
_diffrn_reflns_theta_min           1.577
_diffrn_ambient_temperature        123(2)
_diffrn_detector                   'CCD area detector'
_diffrn_detector_area_resol_mean   28.5714
_diffrn_detector_type              'Rigaku Saturn70 area detector'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.898
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    5.00    --  -20.00  45.00 180.00  360
  2  ω   -110.00  70.00   0.50    5.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50    5.00    --  -20.00  45.00   0.00  360
  4  ω   -110.00  70.00   0.50    5.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device         AFC10
_diffrn_measurement_device_type    'Fixed Chi 2 circle'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0135958000
_diffrn_orient_matrix_UB_12        -0.0499952000
_diffrn_orient_matrix_UB_13        -0.0139890000
_diffrn_orient_matrix_UB_21        -0.0100057000
_diffrn_orient_matrix_UB_22        -0.0217861000
_diffrn_orient_matrix_UB_23        0.0421818000
_diffrn_orient_matrix_UB_31        -0.0570489000
_diffrn_orient_matrix_UB_32        -0.0064703000
_diffrn_orient_matrix_UB_33        0.0025580000
_diffrn_radiation_detector         CCD
_diffrn_radiation_monochromator    'multi-layer mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'rotating anode X-ray generator'
_diffrn_source_current             16.0000
_diffrn_source_power               0.8000
_diffrn_source_type                micromax007
_diffrn_source_voltage             50.0000
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  11159
_reflns_number_total               14757
_reflns_odcompleteness_completeness  99.93
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.507
_refine_diff_density_min           -1.075
_refine_diff_density_rms           0.141
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.058
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       585
_refine_ls_number_reflns           14757
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1067
_refine_ls_R_factor_gt             0.0870
_refine_ls_restrained_S_all        1.058
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1541P)²+1.3325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2284
_refine_ls_wR_factor_ref           0.2555
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H00C), C28(H00D), C46(H00E), C52(H00G), C22(H00H), C19(H00I), C24(H00J),
 C26(H00L), C25(H00O), C31(H00P), C50(H00Q), C30(H00R), C27(H00U), C47(H00V),
 C53(H00X), C56(H00Z), C10(H010), C21(H011), C41(H012), C2(H013), C20(H014),
 C38(H015), C55(H017), C54(H019), C33(H01q), C49(H01r), C48(H01v), C11(H01G),
 C13(H01I), C5(H01J), C39(H01w), C3(H01L)
2.b Idealised Me refined as rotating group:
 C35(H01s,H01t,H01u), C36(H01x,H01y,H), C43(H01z,Ha,Hb), C44(H01,Hc,Hd),
 C15(H01a,H01b,H01c), C16(H01d,H01e,H01f), C7(H01h,H01k,H01m), C8(H01n,H01o,
 H01p)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_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 0.65308(5) 0.40071(4) 0.71178(3) 0.02146(14) Uani 1 1 d . . . . .
 Si02 Si 0.87196(5) 0.25278(4) 0.26729(3) 0.02166(14) Uani 1 1 d . . . . .
 O003 O 1.10297(14) 0.19987(14) 0.13401(10) 0.0341(4) Uani 1 1 d . . . . .
 O004 O 0.74279(17) 0.27117(14) 0.85223(11) 0.0403(4) Uani 1 1 d . . . . .
 C005 C 0.67307(17) 0.54009(14) 0.66995(12) 0.0218(4) Uani 1 1 d . . . . .
 N006 N 1.26754(18) -0.02185(16) 0.31175(15) 0.0395(5) Uani 1 1 d . . . . .
 C007 C 0.99449(17) 0.17555(15) 0.28343(13) 0.0235(4) Uani 1 1 d . . . . .
 C008 C 0.74271(17) 0.17320(14) 0.29947(13) 0.0240(4) Uani 1 1 d . . . . .
 C009 C 0.83811(17) 0.36764(14) 0.32991(12) 0.0228(4) Uani 1 1 d . . . . .
 C00A C 0.78739(18) 0.32844(16) 0.70106(14) 0.0266(4) Uani 1 1 d . . . . .
 C00B C 0.56249(17) 0.34342(14) 0.65692(12) 0.0222(4) Uani 1 1 d . . . . .
 C00C C 0.58092(19) 0.60182(16) 0.66110(14) 0.0277(4) Uani 1 1 d . . . . .
 H00C H 0.512598 0.570951 0.669381 0.033 Uiso 1 1 calc R . . . .
 C00D C 0.58795(18) 0.35792(16) 0.56957(13) 0.0271(4) Uani 1 1 d . . . . .
 H00D H 0.646835 0.399983 0.539273 0.032 Uiso 1 1 calc R . . . .
 C00E C 0.73783(18) 0.42410(16) 0.33535(13) 0.0268(4) Uani 1 1 d . . . . .
 H00E H 0.686707 0.401296 0.310737 0.032 Uiso 1 1 calc R . . . .
 C00F C 1.08782(18) 0.15747(16) 0.21617(13) 0.0260(4) Uani 1 1 d . . . . .
 C00G C 0.69028(18) 0.14631(16) 0.38455(14) 0.0279(4) Uani 1 1 d . . . . .
 H00G H 0.716346 0.173175 0.424497 0.033 Uiso 1 1 calc R . . . .
 C00H C 0.77515(19) 0.58822(16) 0.65429(15) 0.0301(4) Uani 1 1 d . . . . .
 H00H H 0.838289 0.548866 0.658730 0.036 Uiso 1 1 calc R . . . .
 C00I C 0.5885(2) 0.70825(17) 0.64022(15) 0.0316(5) Uani 1 1 d . . . . .
 H00I H 0.525534 0.747858 0.635846 0.038 Uiso 1 1 calc R . . . .
 C00J C 0.47265(19) 0.28095(15) 0.70079(13) 0.0270(4) Uani 1 1 d . . . . .
 H00J H 0.453665 0.271015 0.759057 0.032 Uiso 1 1 calc R . . . .
 N00K N 1.0325(2) 0.3775(2) -0.10803(14) 0.0517(6) Uani 1 1 d . . . . .
 C00L C 0.4383(2) 0.24773(17) 0.57182(15) 0.0320(5) Uani 1 1 d . . . . .
 H00L H 0.397675 0.215598 0.543409 0.038 Uiso 1 1 calc R . . . .
 C00M C 0.58810(19) 0.38349(16) 0.82560(13) 0.0278(4) Uani 1 1 d . . . . .
 C00N C 0.91854(19) 0.28922(16) 0.15344(13) 0.0271(4) Uani 1 1 d . . . . .
 C00O C 0.4109(2) 0.23313(16) 0.65830(15) 0.0315(5) Uani 1 1 d . . . . .
 H00O H 0.351377 0.191560 0.688251 0.038 Uiso 1 1 calc R . . . .
 C00P C 1.08550(19) 0.05939(16) 0.37231(15) 0.0302(4) Uani 1 1 d . . . . .
 H00P H 1.083013 0.027497 0.425332 0.036 Uiso 1 1 calc R . . . .
 C00Q C 0.9120(2) 0.40326(17) 0.36901(15) 0.0312(4) Uani 1 1 d . . . . .
 H00Q H 0.978867 0.366539 0.367145 0.037 Uiso 1 1 calc R . . . .
 C00R C 0.99823(18) 0.12419(16) 0.36104(14) 0.0278(4) Uani 1 1 d . . . . .
 H00R H 0.937981 0.134549 0.407851 0.033 Uiso 1 1 calc R . . . .
 C00S C 0.8120(2) 0.27433(16) 0.77050(15) 0.0311(5) Uani 1 1 d . . . . .
 C00T C 1.02456(19) 0.26087(16) 0.10450(14) 0.0287(4) Uani 1 1 d . . . . .
 C00U C 0.5269(2) 0.31061(18) 0.52726(14) 0.0322(5) Uani 1 1 d . . . . .
 H00U H 0.545072 0.320906 0.469032 0.039 Uiso 1 1 calc R . . . .
 C00V C 0.7124(2) 0.51372(17) 0.37668(15) 0.0320(5) Uani 1 1 d . . . . .
 H00V H 0.645407 0.550492 0.379071 0.038 Uiso 1 1 calc R . . . .
 C00X C 0.6001(2) 0.08041(17) 0.41100(16) 0.0344(5) Uani 1 1 d . . . . .
 H00X H 0.567375 0.062759 0.467967 0.041 Uiso 1 1 calc R . . . .
 C00Y C 1.17870(19) 0.04183(16) 0.30270(16) 0.0308(5) Uani 1 1 d . . . . .
 C00Z C 0.7002(2) 0.13251(18) 0.24139(16) 0.0323(5) Uani 1 1 d . . . . .
 H00Z H 0.733389 0.149152 0.184335 0.039 Uiso 1 1 calc R . . . .
 C010 C 0.86992(19) 0.32050(18) 0.62326(16) 0.0332(5) Uani 1 1 d . . . . .
 H010 H 0.857123 0.356058 0.575396 0.040 Uiso 1 1 calc R . . . .
 C011 C 0.7839(2) 0.69510(18) 0.63197(17) 0.0370(5) Uani 1 1 d . . . . .
 H011 H 0.852634 0.726177 0.621105 0.044 Uiso 1 1 calc R . . . .
 C012 C 1.0648(2) 0.29112(19) 0.01913(15) 0.0353(5) Uani 1 1 d . . . . .
 H012 H 1.137441 0.271933 -0.010298 0.042 Uiso 1 1 calc R . . . .
 C013 C 0.4828(2) 0.4271(2) 0.86541(15) 0.0367(5) Uani 1 1 d . . . . .
 H013 H 0.447015 0.471345 0.833075 0.044 Uiso 1 1 calc R . . . .
 C014 C 0.6896(2) 0.75469(17) 0.62607(15) 0.0339(5) Uani 1 1 d . . . . .
 H014 H 0.694901 0.825896 0.612571 0.041 Uiso 1 1 calc R . . . .
 C015 C 0.8522(2) 0.35068(19) 0.10985(15) 0.0351(5) Uani 1 1 d . . . . .
 H015 H 0.780552 0.371711 0.139890 0.042 Uiso 1 1 calc R . . . .
 C016 C 0.9960(2) 0.35093(19) -0.02315(15) 0.0385(5) Uani 1 1 d . . . . .
 C017 C 0.6088(2) 0.06725(19) 0.26735(18) 0.0384(5) Uani 1 1 d . . . . .
 H017 H 0.581235 0.041383 0.227730 0.046 Uiso 1 1 calc R . . . .
 C018 C 0.6393(2) 0.32042(17) 0.87803(14) 0.0321(5) Uani 1 1 d . . . . .
 C019 C 0.5592(2) 0.04110(17) 0.35214(19) 0.0386(6) Uani 1 1 d . . . . .
 H019 H 0.498645 -0.002691 0.369533 0.046 Uiso 1 1 calc R . . . .
 N01A N 1.0900(2) 0.15218(19) 0.6791(2) 0.0586(8) Uani 1 1 d . . . . .
 C01B C 1.17819(19) 0.09239(17) 0.22459(15) 0.0313(5) Uani 1 1 d . . . . .
 H01Q H 1.238575 0.082651 0.177733 0.038 Uiso 1 1 calc R . . . .
 C01C C 0.8875(2) 0.49255(18) 0.41066(16) 0.0360(5) Uani 1 1 d . . . . .
 H01R H 0.937876 0.515194 0.436016 0.043 Uiso 1 1 calc R . . . .
 C01D C 1.2614(2) -0.08055(19) 0.3916(2) 0.0426(6) Uani 1 1 d . . . . .
 H01S H 1.259177 -0.033895 0.432769 0.064 Uiso 1 1 calc GR . . . .
 H01T H 1.326222 -0.126020 0.385756 0.064 Uiso 1 1 calc GR . . . .
 H01U H 1.194905 -0.120641 0.409118 0.064 Uiso 1 1 calc GR . . . .
 N01E N 0.4280(3) 0.3160(3) 1.08496(15) 0.0709(9) Uani 1 1 d . . . . .
 C01F C 0.7878(2) 0.54769(17) 0.41427(16) 0.0349(5) Uani 1 1 d . . . . .
 H01V H 0.771420 0.607487 0.441916 0.042 Uiso 1 1 calc R . . . .
 C01G C 0.9687(2) 0.26260(19) 0.6147(2) 0.0417(6) Uani 1 1 d . . . . .
 H01G H 1.019899 0.259241 0.561992 0.050 Uiso 1 1 calc R . . . .
 C01H C 0.9912(2) 0.20896(18) 0.6857(2) 0.0430(6) Uani 1 1 d . . . . .
 C01I C 0.9116(2) 0.21559(18) 0.7636(2) 0.0424(6) Uani 1 1 d . . . . .
 H01I H 0.924895 0.180557 0.811510 0.051 Uiso 1 1 calc R . . . .
 C01J C 0.5883(3) 0.3004(2) 0.96392(15) 0.0437(6) Uani 1 1 d . . . . .
 H01J H 0.625959 0.259194 0.996772 0.052 Uiso 1 1 calc R . . . .
 C01K C 0.8885(2) 0.3809(2) 0.02499(16) 0.0405(6) Uani 1 1 d . . . . .
 H01W H 0.841472 0.421490 -0.000609 0.049 Uiso 1 1 calc R . . . .
 C01L C 0.4298(3) 0.4075(2) 0.95027(16) 0.0453(6) Uani 1 1 d . . . . .
 H01L H 0.359825 0.437936 0.973722 0.054 Uiso 1 1 calc R . . . .
 C01M C 1.3515(2) -0.0523(2) 0.2379(2) 0.0441(6) Uani 1 1 d . . . . .
 H01X H 1.315610 -0.081116 0.202156 0.066 Uiso 1 1 calc GR . . . .
 H01Y H 1.402051 -0.103173 0.254256 0.066 Uiso 1 1 calc GR . . . .
 H H 1.392550 0.007181 0.208162 0.066 Uiso 1 1 calc GR . . . .
 C01N C 0.4823(3) 0.3411(2) 1.00113(15) 0.0485(7) Uani 1 1 d . . . . .
 C01O C 0.9653(3) 0.4481(2) -0.14858(18) 0.0566(9) Uani 1 1 d . . . . .
 H01Z H 0.893002 0.419485 -0.139608 0.085 Uiso 1 1 calc GR . . . .
 HA H 1.002227 0.458106 -0.207708 0.085 Uiso 1 1 calc GR . . . .
 HB H 0.956250 0.513434 -0.125261 0.085 Uiso 1 1 calc GR . . . .
 C01Q C 1.1473(3) 0.3553(3) -0.15530(18) 0.0612(9) Uani 1 1 d . . . . .
 H01 H 1.197438 0.390731 -0.134379 0.092 Uiso 1 1 calc GR . . . .
 HC H 1.157814 0.378334 -0.213492 0.092 Uiso 1 1 calc GR . . . .
 HD H 1.162675 0.282061 -0.149318 0.092 Uiso 1 1 calc GR . . . .
 C01R C 1.1596(2) 0.1277(2) 0.5974(3) 0.0687(12) Uani 1 1 d . . . . .
 H01A H 1.116670 0.090947 0.571093 0.103 Uiso 1 1 calc GR . . . .
 H01B H 1.222865 0.085429 0.603794 0.103 Uiso 1 1 calc GR . . . .
 H01C H 1.185357 0.190664 0.563185 0.103 Uiso 1 1 calc GR . . . .
 C01S C 1.1038(3) 0.0853(2) 0.7510(3) 0.0681(11) Uani 1 1 d . . . . .
 H01D H 1.093628 0.125467 0.797608 0.102 Uiso 1 1 calc GR . . . .
 H01E H 1.177775 0.054029 0.737243 0.102 Uiso 1 1 calc GR . . . .
 H01F H 1.049159 0.032215 0.765564 0.102 Uiso 1 1 calc GR . . . .
 C01T C 0.3200(4) 0.3644(3) 1.1236(2) 0.0745(13) Uani 1 1 d . . . . .
 H01H H 0.328736 0.437392 1.123235 0.112 Uiso 1 1 calc GR . . . .
 H01K H 0.291517 0.334431 1.180455 0.112 Uiso 1 1 calc GR . . . .
 H01M H 0.268436 0.353462 1.092692 0.112 Uiso 1 1 calc GR . . . .
 C01U C 0.4867(5) 0.2540(4) 1.1371(2) 0.0872(15) Uani 1 1 d . . . . .
 H01N H 0.507586 0.187800 1.115798 0.131 Uiso 1 1 calc GR . . . .
 H01O H 0.438598 0.244321 1.193586 0.131 Uiso 1 1 calc GR . . . .
 H01P H 0.552893 0.288614 1.136574 0.131 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Si01 C005 1.873(2) . ?
 Si01 C00A 1.843(2) . ?
 Si01 C00B 1.877(2) . ?
 Si01 C00M 1.834(2) . ?
 Si02 C007 1.847(2) . ?
 Si02 C008 1.878(2) . ?
 Si02 C009 1.875(2) . ?
 Si02 C00N 1.839(2) . ?
 O003 C00F 1.387(3) . ?
 O003 C00T 1.390(3) . ?
 O004 C00S 1.386(3) . ?
 O004 C018 1.379(3) . ?
 C005 C00C 1.396(3) . ?
 C005 C00H 1.394(3) . ?
 N006 C00Y 1.377(3) . ?
 N006 C01D 1.448(4) . ?
 N006 C01M 1.444(4) . ?
 C007 C00F 1.393(3) . ?
 C007 C00R 1.406(3) . ?
 C008 C00G 1.397(3) . ?
 C008 C00Z 1.396(3) . ?
 C009 C00E 1.396(3) . ?
 C009 C00Q 1.399(3) . ?
 C00A C00S 1.393(3) . ?
 C00A C010 1.415(3) . ?
 C00B C00D 1.396(3) . ?
 C00B C00J 1.397(3) . ?
 C00C C00I 1.391(3) . ?
 C00D C00U 1.387(3) . ?
 C00E C00V 1.393(3) . ?
 C00F C01B 1.399(3) . ?
 C00G C00X 1.391(3) . ?
 C00H C011 1.401(3) . ?
 C00I C014 1.376(3) . ?
 C00J C00O 1.399(3) . ?
 N00K C016 1.371(3) . ?
 N00K C01O 1.451(4) . ?
 N00K C01Q 1.450(5) . ?
 C00L C00O 1.381(3) . ?
 C00L C00U 1.392(3) . ?
 C00M C013 1.405(3) . ?
 C00M C018 1.398(3) . ?
 C00N C00T 1.390(3) . ?
 C00N C015 1.414(3) . ?
 C00P C00R 1.380(3) . ?
 C00P C00Y 1.414(3) . ?
 C00Q C01C 1.392(3) . ?
 C00S C01I 1.401(3) . ?
 C00T C012 1.389(3) . ?
 C00V C01F 1.388(3) . ?
 C00X C019 1.387(4) . ?
 C00Y C01B 1.399(3) . ?
 C00Z C017 1.397(3) . ?
 C010 C01G 1.383(3) . ?
 C011 C014 1.391(3) . ?
 C012 C016 1.413(4) . ?
 C013 C01L 1.383(3) . ?
 C015 C01K 1.379(3) . ?
 C016 C01K 1.406(4) . ?
 C017 C019 1.386(4) . ?
 C018 C01J 1.394(3) . ?
 N01A C01H 1.380(3) . ?
 N01A C01R 1.447(5) . ?
 N01A C01S 1.451(5) . ?
 C01C C01F 1.387(4) . ?
 N01E C01N 1.380(3) . ?
 N01E C01T 1.453(6) . ?
 N01E C01U 1.447(6) . ?
 C01G C01H 1.403(4) . ?
 C01H C01I 1.398(4) . ?
 C01J C01N 1.388(5) . ?
 C01L C01N 1.412(4) . ?

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
 C005 Si01 C00B 107.91(8) . . ?
 C00A Si01 C005 112.34(9) . . ?
 C00A Si01 C00B 112.36(9) . . ?
 C00M Si01 C005 112.83(9) . . ?
 C00M Si01 C00A 101.73(10) . . ?
 C00M Si01 C00B 109.65(10) . . ?
 C007 Si02 C008 111.15(9) . . ?
 C007 Si02 C009 112.77(9) . . ?
 C009 Si02 C008 106.55(9) . . ?
 C00N Si02 C007 101.39(10) . . ?
 C00N Si02 C008 112.21(10) . . ?
 C00N Si02 C009 112.88(9) . . ?
 C00F O003 C00T 125.61(17) . . ?
 C018 O004 C00S 125.89(17) . . ?
 C00C C005 Si01 119.62(15) . . ?
 C00H C005 Si01 122.45(15) . . ?
 C00H C005 C00C 117.65(18) . . ?
 C00Y N006 C01D 120.0(2) . . ?
 C00Y N006 C01M 119.4(2) . . ?
 C01M N006 C01D 118.4(2) . . ?
 C00F C007 Si02 121.07(15) . . ?
 C00F C007 C00R 114.88(18) . . ?
 C00R C007 Si02 123.86(16) . . ?
 C00G C008 Si02 119.79(16) . . ?
 C00Z C008 Si02 122.54(17) . . ?
 C00Z C008 C00G 117.5(2) . . ?
 C00E C009 Si02 119.72(15) . . ?
 C00E C009 C00Q 117.50(19) . . ?
 C00Q C009 Si02 122.71(16) . . ?
 C00S C00A Si01 121.02(18) . . ?
 C00S C00A C010 115.6(2) . . ?
 C010 C00A Si01 123.39(16) . . ?
 C00D C00B Si01 120.02(15) . . ?
 C00D C00B C00J 118.17(18) . . ?
 C00J C00B Si01 121.71(15) . . ?
 C00I C00C C005 121.8(2) . . ?
 C00U C00D C00B 121.1(2) . . ?
 C00V C00E C009 121.7(2) . . ?
 O003 C00F C007 125.17(18) . . ?
 O003 C00F C01B 111.98(19) . . ?
 C007 C00F C01B 122.8(2) . . ?
 C00X C00G C008 121.7(2) . . ?
 C005 C00H C011 120.9(2) . . ?
 C014 C00I C00C 119.8(2) . . ?
 C00B C00J C00O 120.9(2) . . ?
 C016 N00K C01O 120.0(3) . . ?
 C016 N00K C01Q 120.7(3) . . ?
 C01Q N00K C01O 117.9(2) . . ?
 C00O C00L C00U 119.9(2) . . ?
 C013 C00M Si01 123.27(17) . . ?
 C018 C00M Si01 121.04(18) . . ?
 C018 C00M C013 115.6(2) . . ?
 C00T C00N Si02 121.65(16) . . ?
 C00T C00N C015 115.2(2) . . ?
 C015 C00N Si02 123.14(17) . . ?
 C00L C00O C00J 119.9(2) . . ?
 C00R C00P C00Y 119.6(2) . . ?
 C01C C00Q C009 121.3(2) . . ?
 C00P C00R C007 124.3(2) . . ?
 O004 C00S C00A 125.0(2) . . ?
 O004 C00S C01I 112.8(2) . . ?
 C00A C00S C01I 122.2(2) . . ?
 O003 C00T C00N 124.88(19) . . ?
 C012 C00T O003 111.8(2) . . ?
 C012 C00T C00N 123.4(2) . . ?
 C00D C00U C00L 120.1(2) . . ?
 C01F C00V C00E 119.5(2) . . ?
 C019 C00X C00G 119.8(2) . . ?
 N006 C00Y C00P 121.1(2) . . ?
 N006 C00Y C01B 121.2(2) . . ?
 C01B C00Y C00P 117.7(2) . . ?
 C008 C00Z C017 121.2(2) . . ?
 C01G C010 C00A 123.4(2) . . ?
 C014 C011 C00H 119.9(2) . . ?
 C00T C012 C016 120.3(2) . . ?
 C01L C013 C00M 123.3(2) . . ?
 C00I C014 C011 120.0(2) . . ?
 C01K C015 C00N 123.2(2) . . ?
 N00K C016 C012 121.1(3) . . ?
 N00K C016 C01K 121.5(3) . . ?
 C01K C016 C012 117.4(2) . . ?
 C019 C017 C00Z 120.0(2) . . ?
 O004 C018 C00M 125.1(2) . . ?
 O004 C018 C01J 112.6(2) . . ?
 C01J C018 C00M 122.3(2) . . ?
 C017 C019 C00X 119.8(2) . . ?
 C01H N01A C01R 119.8(3) . . ?
 C01H N01A C01S 119.5(3) . . ?
 C01R N01A C01S 116.7(3) . . ?
 C00Y C01B C00F 120.7(2) . . ?
 C01F C01C C00Q 119.9(2) . . ?
 C01N N01E C01T 120.3(3) . . ?
 C01N N01E C01U 119.4(4) . . ?
 C01U N01E C01T 119.6(3) . . ?
 C01C C01F C00V 120.1(2) . . ?
 C010 C01G C01H 119.8(3) . . ?
 N01A C01H C01G 120.9(3) . . ?
 N01A C01H C01I 120.9(3) . . ?
 C01I C01H C01G 118.2(2) . . ?
 C01H C01I C00S 120.8(2) . . ?
 C01N C01J C018 121.0(3) . . ?
 C015 C01K C016 120.5(2) . . ?
 C013 C01L C01N 119.7(3) . . ?
 N01E C01N C01J 121.4(3) . . ?
 N01E C01N C01L 120.5(3) . . ?
 C01J C01N C01L 118.1(2) . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.269 0.000 0.000 362.0 107.2 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.044
_oxdiff_exptl_absorpt_empirical_full_min  0.787
