data_20200811d
_audit_creation_date               2020-08-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_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           'C27 H38 O7 Si'
_chemical_formula_sum              'C27 H38 O7 Si'
_chemical_formula_weight           502.66
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           c1h1n1o1Si1
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             5
_space_group_name_H-M_alt          'C 1 2 1'
_space_group_name_Hall             'C 2y'
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                     21.9882(2)
_cell_length_b                     7.80324(9)
_cell_length_c                     16.22556(19)
_cell_angle_alpha                  90
_cell_angle_beta                   91.3178(11)
_cell_angle_gamma                  90
_cell_volume                       2783.23(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      12495
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        75.4420
_cell_measurement_theta_min        4.0020
_shelx_estimated_absorpt_T_max     0.979
_shelx_estimated_absorpt_T_min     0.812
_exptl_absorpt_coefficient_mu      1.085
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.92317
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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      1.200
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1080
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0276
_diffrn_reflns_av_unetI/netI       0.0300
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.983
_diffrn_reflns_limit_h_max         27
_diffrn_reflns_limit_h_min         -22
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              15417
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.960
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           75.646
_diffrn_reflns_theta_min           4.022
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -60.00 -27.00   0.50    0.25    --  -47.82  88.00 108.00   66
  2  ω    -21.00  24.00   0.50    0.25    --  -47.82  88.00 108.00   90
  3  ω    -20.00  73.00   0.50    0.25    --   47.82 -88.00  -7.00  186
  4  ω   -118.00 -73.00   0.50    0.70    -- -102.00  88.00 108.00   90
  5  ω     61.00  87.00   0.50    0.70    --  104.75 -88.00  -7.00   52
  6  ω     85.00 163.00   0.50    0.70    --  104.75  88.00 108.00  156
  7  ω    -23.00  27.00   0.50    0.25    --  -47.82  19.00 120.00  100
  8  ω    -20.00  11.00   0.50    0.25    --  -47.82  19.00-180.00   62
  9  ω    -39.00  19.00   0.50    0.25    --  -47.82  37.00-150.00  116
 10  ω   -117.00 -73.00   0.50    0.25    --  -47.82-125.00 120.00   88
 11  ω     36.00  67.00   0.50    0.25    --   47.82  57.00 -90.00   62
 12  ω    -54.00 -29.00   0.50    0.70    -- -102.00  61.00 -90.00   50
 13  ω    -55.00 -30.00   0.50    0.70    -- -102.00  61.00 -30.00   50
 14  ω   -175.00 -89.00   0.50    0.70    -- -102.00 -30.00  30.00  172
 15  ω   -173.00-148.00   0.50    0.70    -- -102.00 -45.00  60.00   50
 16  ω   -113.00 -69.00   0.50    0.70    -- -102.00 125.00 -60.00   88
 17  ω    -69.00 -29.00   0.50    0.70    -- -102.00  61.00  30.00   80
 18  ω   -114.00 -29.00   0.50    0.70    -- -102.00 125.00 120.00  170
 19  ω    -69.00 -44.00   0.50    0.70    -- -102.00  61.00 120.00   50
 20  ω   -150.00-125.00   0.50    0.70    -- -102.00 -88.00  -7.00   50
 21  ω   -140.00-115.00   0.50    0.70    -- -102.00 -45.00  60.00   50
 22  ω     37.00  98.00   0.50    0.70    --  104.75 -77.00  90.00  122
 23  ω    101.00 170.00   0.50    0.70    --  104.75  61.00 150.00  138
 24  ω    139.00 174.00   0.50    0.70    --  104.75  30.00-120.00   70
 25  ω     32.00  85.00   0.50    0.70    --  104.75 -77.00  60.00  106
 26  ω     97.00 123.00   0.50    0.70    --  104.75  30.00-120.00   52
 27  ω    108.00 178.00   0.50    0.70    --  104.75  15.00-150.00  140
 28  ω     35.00  61.00   0.50    0.70    --  104.75 -61.00  30.00   52
 29  ω     75.00 116.00   0.50    0.70    --  104.75-125.00 -30.00   82
 30  ω     98.00 161.00   0.50    0.70    --  104.75  15.00 -90.00  126
 31  ω     73.00  99.00   0.50    0.70    --  104.75 -77.00 150.00   52
 32  ω     37.00  72.00   0.50    0.70    --  104.75-125.00  30.00   70
 33  ω     91.00 116.00   0.50    0.70    --  104.75-125.00  30.00   50
 34  ω     39.00  70.00   0.50    0.70    --  104.75 -61.00   0.00   62
 35  ω     38.00  65.00   0.50    0.70    --  104.75 -61.00-150.00   54
 36  ω     33.00  62.00   0.50    0.70    --  104.75 -61.00 150.00   58
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0177645000
_diffrn_orient_matrix_UB_12        0.1127931000
_diffrn_orient_matrix_UB_13        -0.0735937000
_diffrn_orient_matrix_UB_21        0.0245845000
_diffrn_orient_matrix_UB_22        0.1377464000
_diffrn_orient_matrix_UB_23        0.0600034000
_diffrn_orient_matrix_UB_31        0.0631784000
_diffrn_orient_matrix_UB_32        -0.0854093000
_diffrn_orient_matrix_UB_33        -0.0001963000
_diffrn_oxdiff_digest_frames
;
01c81c903b7e0d81e5ec1f344387013fe000077eca7
;
_diffrn_oxdiff_digest_hkl
;
01706a44c940f96cbc5ebfa85a4c5a084761a8
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.815
_reflns_Friedel_fraction_full      0.998
_reflns_Friedel_fraction_max       0.933
_reflns_number_gt                  5430
_reflns_number_total               5558
_reflns_odcompleteness_completeness  99.96
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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           0.246
_refine_diff_density_min           -0.193
_refine_diff_density_rms           0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 2380 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.017(11)
_refine_ls_extinction_coef         0.00072(11)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref     1.057
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       326
_refine_ls_number_reflns           5558
_refine_ls_number_restraints       49
_refine_ls_R_factor_all            0.0337
_refine_ls_R_factor_gt             0.0330
_refine_ls_restrained_S_all        1.157
_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)+(0.0342P)²+1.7928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0816
_refine_ls_wR_factor_ref           0.0821
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C9(H9), C7(H7), C3(H3), C1(H1), C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C29(H29), C35(H35), C31(H31), C34(H34), C32(H32), C25(H25),
 C28(H28), C26(H26), C27(H27)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C15(H15A,H15B,H15C)
3.e Idealised tetrahedral OH refined as rotating group:
 O20(H20), O21(H21), O18(H18), O19(H19)
;
_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
 Si12 Si 0.28612(3) 0.75958(9) 0.20429(4) 0.03131(17) Uani 1 1 d . . . . .
 O6 O 0.39811(6) 0.99363(19) 0.62604(9) 0.0192(3) Uani 1 1 d . . . . .
 O20 O 0.31408(6) 0.7805(2) 0.52556(9) 0.0233(3) Uani 1 1 d . . . . .
 H20 H 0.2866 0.7220 0.5054 0.035 Uiso 1 1 calc GR . . . .
 O21 O 0.43086(7) 1.21425(19) 0.43146(9) 0.0212(3) Uani 1 1 d . . . . .
 H21 H 0.4590 1.2774 0.4455 0.032 Uiso 1 1 calc GR . . . .
 O4 O 0.43361(6) 0.74196(18) 0.57399(8) 0.0189(3) Uani 1 1 d . . . . .
 O18 O 0.45052(7) 1.3932(2) 0.57412(11) 0.0262(3) Uani 1 1 d . . . . .
 H18 H 0.4517 1.4982 0.5736 0.039 Uiso 1 1 calc GR . . . .
 O19 O 0.28685(7) 1.1128(2) 0.52466(10) 0.0247(3) Uani 1 1 d . . . . .
 H19 H 0.2870 1.0144 0.5424 0.037 Uiso 1 1 calc GR . . . .
 O11 O 0.30041(8) 0.7897(2) 0.30300(10) 0.0321(4) Uani 1 1 d . . . . .
 C17 C 0.39003(10) 1.3373(3) 0.55521(14) 0.0227(4) Uani 1 1 d . . . . .
 H17A H 0.3676 1.4270 0.5264 0.027 Uiso 1 1 calc R . . . .
 H17B H 0.3691 1.3102 0.6055 0.027 Uiso 1 1 calc R . . . .
 C8 C 0.39407(9) 1.1792(3) 0.50114(13) 0.0185(4) Uani 1 1 d . . . . .
 C9 C 0.33206(9) 1.1296(3) 0.46270(13) 0.0213(4) Uani 1 1 d . . . . .
 H9 H 0.3192 1.2226 0.4256 0.026 Uiso 1 1 calc R . . . .
 C7 C 0.42443(9) 1.0294(3) 0.54777(12) 0.0167(4) Uani 1 1 d . . . . .
 H7 H 0.4675 1.0569 0.5570 0.020 Uiso 1 1 calc R . . . .
 C5 C 0.42248(10) 0.8330(3) 0.65073(13) 0.0203(4) Uani 1 1 d . . . . .
 C3 C 0.41991(9) 0.8544(3) 0.50620(12) 0.0170(4) Uani 1 1 d . . . . .
 H3 H 0.4520 0.8445 0.4655 0.020 Uiso 1 1 calc R . . . .
 C22 C 0.48321(10) 0.8534(3) 0.69680(14) 0.0256(5) Uani 1 1 d . . . . .
 H22A H 0.5089 0.9291 0.6666 0.038 Uiso 1 1 calc GR . . . .
 H22B H 0.5025 0.7435 0.7024 0.038 Uiso 1 1 calc GR . . . .
 H22C H 0.4765 0.9004 0.7505 0.038 Uiso 1 1 calc GR . . . .
 C30 C 0.20372(11) 0.8096(4) 0.18121(14) 0.0322(6) Uani 1 1 d . . . . .
 C23 C 0.37674(10) 0.7364(3) 0.70061(14) 0.0270(5) Uani 1 1 d . . . . .
 H23A H 0.3713 0.7938 0.7523 0.041 Uiso 1 1 calc GR . . . .
 H23B H 0.3912 0.6220 0.7106 0.041 Uiso 1 1 calc GR . . . .
 H23C H 0.3386 0.7319 0.6707 0.041 Uiso 1 1 calc GR . . . .
 C33 C 0.07934(12) 0.8814(4) 0.15330(16) 0.0361(6) Uani 1 1 d . . . . .
 H33 H 0.0383 0.9032 0.1431 0.043 Uiso 1 1 calc R . . . .
 C1 C 0.33936(9) 0.9679(3) 0.41042(13) 0.0206(4) Uani 1 1 d . . . . .
 H1 H 0.3734 0.9901 0.3740 0.025 Uiso 1 1 calc R . . . .
 C29 C 0.32789(13) 0.9077(6) 0.0538(2) 0.0574(10) Uani 1 1 d . U . . .
 H29 H 0.2959 0.8480 0.0285 0.069 Uiso 1 1 calc R . . . .
 C24 C 0.33588(11) 0.8983(4) 0.13897(17) 0.0414(7) Uani 1 1 d . . . . .
 C10 C 0.28457(10) 0.9298(3) 0.35428(14) 0.0268(5) Uani 1 1 d . . . . .
 H10A H 0.2496 0.9006 0.3868 0.032 Uiso 1 1 calc R . . . .
 H10B H 0.2744 1.0294 0.3209 0.032 Uiso 1 1 calc R . . . .
 C2 C 0.35839(9) 0.8147(3) 0.46424(13) 0.0195(4) Uani 1 1 d . . . . .
 H2 H 0.3626 0.7133 0.4292 0.023 Uiso 1 1 calc R . . . .
 C35 C 0.18435(12) 0.9318(4) 0.12325(15) 0.0370(6) Uani 1 1 d . . . . .
 H35 H 0.2132 0.9910 0.0935 0.044 Uiso 1 1 calc R . . . .
 C31 C 0.15849(12) 0.7272(4) 0.22643(16) 0.0355(6) Uani 1 1 d . . . . .
 H31 H 0.1698 0.6468 0.2662 0.043 Uiso 1 1 calc R . . . .
 C34 C 0.12322(13) 0.9668(4) 0.10906(16) 0.0385(6) Uani 1 1 d . . . . .
 H34 H 0.1116 1.0478 0.0697 0.046 Uiso 1 1 calc R . . . .
 C32 C 0.09726(11) 0.7636(4) 0.21278(16) 0.0374(6) Uani 1 1 d . . . . .
 H32 H 0.0681 0.7084 0.2438 0.045 Uiso 1 1 calc R . . . .
 C13 C 0.30951(13) 0.5282(4) 0.19026(16) 0.0404(7) Uani 1 1 d . . . . .
 C14 C 0.37673(18) 0.5123(5) 0.2148(3) 0.0680(11) Uani 1 1 d . U . . .
 H14A H 0.4000 0.5915 0.1830 0.102 Uiso 1 1 calc GR . . . .
 H14B H 0.3903 0.3976 0.2043 0.102 Uiso 1 1 calc GR . . . .
 H14C H 0.3821 0.5378 0.2723 0.102 Uiso 1 1 calc GR . . . .
 C25 C 0.38519(12) 0.9865(4) 0.1740(2) 0.0424(7) Uani 1 1 d . U . . .
 H25 H 0.3918 0.9824 0.2308 0.051 Uiso 1 1 calc R . . . .
 C28 C 0.36674(14) 1.0045(7) 0.0052(2) 0.0726(13) Uani 1 1 d . U . . .
 H28 H 0.3601 1.0108 -0.0515 0.087 Uiso 1 1 calc R . . . .
 C26 C 0.42480(13) 1.0808(5) 0.1256(2) 0.0566(9) Uani 1 1 d . U . . .
 H26 H 0.4578 1.1370 0.1502 0.068 Uiso 1 1 calc R . . . .
 C27 C 0.41521(14) 1.0910(6) 0.0421(3) 0.0708(12) Uani 1 1 d . U . . .
 H27 H 0.4412 1.1558 0.0102 0.085 Uiso 1 1 calc R . . . .
 C16 C 0.3013(2) 0.4744(8) 0.1006(2) 0.0835(15) Uani 1 1 d . U . . .
 H16A H 0.2595 0.4890 0.0836 0.125 Uiso 1 1 calc GR . . . .
 H16B H 0.3126 0.3562 0.0948 0.125 Uiso 1 1 calc GR . . . .
 H16C H 0.3267 0.5440 0.0668 0.125 Uiso 1 1 calc GR . . . .
 C15 C 0.2734(3) 0.4104(5) 0.2445(4) 0.0977(19) Uani 1 1 d . U . . .
 H15A H 0.2764 0.4496 0.3005 0.147 Uiso 1 1 calc GR . . . .
 H15B H 0.2895 0.2962 0.2411 0.147 Uiso 1 1 calc GR . . . .
 H15C H 0.2316 0.4105 0.2263 0.147 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
 Si12 O11 1.6420(16) . ?
 Si12 C30 1.882(3) . ?
 Si12 C24 1.883(3) . ?
 Si12 C13 1.893(3) . ?
 O6 C7 1.435(2) . ?
 O6 C5 1.417(2) . ?
 O20 H20 0.8200 . ?
 O20 C2 1.433(2) . ?
 O21 H21 0.8200 . ?
 O21 C8 1.432(3) . ?
 O4 C5 1.459(2) . ?
 O4 C3 1.433(2) . ?
 O18 H18 0.8200 . ?
 O18 C17 1.427(3) . ?
 O19 H19 0.8200 . ?
 O19 C9 1.436(3) . ?
 O11 C10 1.422(3) . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 C17 C8 1.518(3) . ?
 C8 C9 1.536(3) . ?
 C8 C7 1.536(3) . ?
 C9 H9 0.9800 . ?
 C9 C1 1.531(3) . ?
 C7 H7 0.9800 . ?
 C7 C3 1.526(3) . ?
 C5 C22 1.524(3) . ?
 C5 C23 1.507(3) . ?
 C3 H3 0.9800 . ?
 C3 C2 1.532(3) . ?
 C22 H22A 0.9600 . ?
 C22 H22B 0.9600 . ?
 C22 H22C 0.9600 . ?
 C30 C35 1.399(4) . ?
 C30 C31 1.405(3) . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C33 H33 0.9300 . ?
 C33 C34 1.386(4) . ?
 C33 C32 1.384(4) . ?
 C1 H1 0.9800 . ?
 C1 C10 1.523(3) . ?
 C1 C2 1.533(3) . ?
 C29 H29 0.9300 . ?
 C29 C24 1.391(4) . ?
 C29 C28 1.397(5) . ?
 C24 C25 1.394(4) . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C2 H2 0.9800 . ?
 C35 H35 0.9300 . ?
 C35 C34 1.386(4) . ?
 C31 H31 0.9300 . ?
 C31 C32 1.389(4) . ?
 C34 H34 0.9300 . ?
 C32 H32 0.9300 . ?
 C13 C14 1.527(4) . ?
 C13 C16 1.521(4) . ?
 C13 C15 1.510(5) . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C25 H25 0.9300 . ?
 C25 C26 1.396(4) . ?
 C28 H28 0.9300 . ?
 C28 C27 1.386(6) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.369(6) . ?
 C27 H27 0.9300 . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 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
 O11 Si12 C30 109.03(10) . . ?
 O11 Si12 C24 111.47(12) . . ?
 O11 Si12 C13 101.98(11) . . ?
 C30 Si12 C24 109.74(12) . . ?
 C30 Si12 C13 115.91(12) . . ?
 C24 Si12 C13 108.53(14) . . ?
 C5 O6 C7 105.35(15) . . ?
 C2 O20 H20 109.5 . . ?
 C8 O21 H21 109.5 . . ?
 C3 O4 C5 108.70(15) . . ?
 C17 O18 H18 109.5 . . ?
 C9 O19 H19 109.5 . . ?
 C10 O11 Si12 129.56(15) . . ?
 O18 C17 H17A 110.1 . . ?
 O18 C17 H17B 110.1 . . ?
 O18 C17 C8 107.84(17) . . ?
 H17A C17 H17B 108.5 . . ?
 C8 C17 H17A 110.1 . . ?
 C8 C17 H17B 110.1 . . ?
 O21 C8 C17 110.05(17) . . ?
 O21 C8 C9 103.88(16) . . ?
 O21 C8 C7 106.70(16) . . ?
 C17 C8 C9 112.11(17) . . ?
 C17 C8 C7 111.36(17) . . ?
 C9 C8 C7 112.33(17) . . ?
 O19 C9 C8 111.17(17) . . ?
 O19 C9 H9 107.6 . . ?
 O19 C9 C1 113.31(18) . . ?
 C8 C9 H9 107.6 . . ?
 C1 C9 C8 109.23(17) . . ?
 C1 C9 H9 107.6 . . ?
 O6 C7 C8 113.85(16) . . ?
 O6 C7 H7 108.4 . . ?
 O6 C7 C3 101.16(15) . . ?
 C8 C7 H7 108.4 . . ?
 C3 C7 C8 116.12(17) . . ?
 C3 C7 H7 108.4 . . ?
 O6 C5 O4 105.02(16) . . ?
 O6 C5 C22 111.56(17) . . ?
 O6 C5 C23 109.96(17) . . ?
 O4 C5 C22 107.90(17) . . ?
 O4 C5 C23 110.00(17) . . ?
 C23 C5 C22 112.14(18) . . ?
 O4 C3 C7 101.43(15) . . ?
 O4 C3 H3 109.1 . . ?
 O4 C3 C2 112.67(16) . . ?
 C7 C3 H3 109.1 . . ?
 C7 C3 C2 115.16(17) . . ?
 C2 C3 H3 109.1 . . ?
 C5 C22 H22A 109.5 . . ?
 C5 C22 H22B 109.5 . . ?
 C5 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C35 C30 Si12 123.50(19) . . ?
 C35 C30 C31 117.1(2) . . ?
 C31 C30 Si12 119.4(2) . . ?
 C5 C23 H23A 109.5 . . ?
 C5 C23 H23B 109.5 . . ?
 C5 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C34 C33 H33 120.3 . . ?
 C32 C33 H33 120.3 . . ?
 C32 C33 C34 119.3(2) . . ?
 C9 C1 H1 106.2 . . ?
 C9 C1 C2 110.96(17) . . ?
 C10 C1 C9 113.62(18) . . ?
 C10 C1 H1 106.2 . . ?
 C10 C1 C2 113.00(18) . . ?
 C2 C1 H1 106.2 . . ?
 C24 C29 H29 119.2 . . ?
 C24 C29 C28 121.6(3) . . ?
 C28 C29 H29 119.2 . . ?
 C29 C24 Si12 121.8(2) . . ?
 C29 C24 C25 117.3(3) . . ?
 C25 C24 Si12 120.7(2) . . ?
 O11 C10 C1 107.39(19) . . ?
 O11 C10 H10A 110.2 . . ?
 O11 C10 H10B 110.2 . . ?
 C1 C10 H10A 110.2 . . ?
 C1 C10 H10B 110.2 . . ?
 H10A C10 H10B 108.5 . . ?
 O20 C2 C3 109.66(16) . . ?
 O20 C2 C1 111.08(17) . . ?
 O20 C2 H2 109.1 . . ?
 C3 C2 C1 108.82(16) . . ?
 C3 C2 H2 109.1 . . ?
 C1 C2 H2 109.1 . . ?
 C30 C35 H35 119.2 . . ?
 C34 C35 C30 121.7(2) . . ?
 C34 C35 H35 119.2 . . ?
 C30 C31 H31 119.4 . . ?
 C32 C31 C30 121.2(3) . . ?
 C32 C31 H31 119.4 . . ?
 C33 C34 H34 119.9 . . ?
 C35 C34 C33 120.2(3) . . ?
 C35 C34 H34 119.9 . . ?
 C33 C32 C31 120.4(2) . . ?
 C33 C32 H32 119.8 . . ?
 C31 C32 H32 119.8 . . ?
 C14 C13 Si12 108.1(2) . . ?
 C16 C13 Si12 110.6(3) . . ?
 C16 C13 C14 108.6(3) . . ?
 C15 C13 Si12 111.3(2) . . ?
 C15 C13 C14 108.5(4) . . ?
 C15 C13 C16 109.7(4) . . ?
 C13 C14 H14A 109.5 . . ?
 C13 C14 H14B 109.5 . . ?
 C13 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C24 C25 H25 119.3 . . ?
 C24 C25 C26 121.3(3) . . ?
 C26 C25 H25 119.3 . . ?
 C29 C28 H28 120.2 . . ?
 C27 C28 C29 119.6(3) . . ?
 C27 C28 H28 120.2 . . ?
 C25 C26 H26 119.9 . . ?
 C27 C26 C25 120.2(3) . . ?
 C27 C26 H26 119.9 . . ?
 C28 C27 H27 120.0 . . ?
 C26 C27 C28 119.9(3) . . ?
 C26 C27 H27 120.0 . . ?
 C13 C16 H16A 109.5 . . ?
 C13 C16 H16B 109.5 . . ?
 C13 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C13 C15 H15A 109.5 . . ?
 C13 C15 H15B 109.5 . . ?
 C13 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 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
 Si12 O11 C10 C1 -138.63(17) . . . . ?
 Si12 C30 C35 C34 -178.9(2) . . . . ?
 Si12 C30 C31 C32 178.4(2) . . . . ?
 Si12 C24 C25 C26 175.8(3) . . . . ?
 O6 C7 C3 O4 -38.30(17) . . . . ?
 O6 C7 C3 C2 83.66(19) . . . . ?
 O21 C8 C9 O19 -172.02(16) . . . . ?
 O21 C8 C9 C1 62.2(2) . . . . ?
 O21 C8 C7 O6 171.56(15) . . . . ?
 O21 C8 C7 C3 -71.5(2) . . . . ?
 O4 C3 C2 O20 42.4(2) . . . . ?
 O4 C3 C2 C1 164.05(16) . . . . ?
 O18 C17 C8 O21 -53.3(2) . . . . ?
 O18 C17 C8 C9 -168.37(17) . . . . ?
 O18 C17 C8 C7 64.8(2) . . . . ?
 O19 C9 C1 C10 68.5(2) . . . . ?
 O19 C9 C1 C2 -60.1(2) . . . . ?
 O11 Si12 C30 C35 122.8(2) . . . . ?
 O11 Si12 C30 C31 -54.2(2) . . . . ?
 O11 Si12 C24 C29 -173.5(3) . . . . ?
 O11 Si12 C24 C25 11.2(3) . . . . ?
 O11 Si12 C13 C14 -59.7(3) . . . . ?
 O11 Si12 C13 C16 -178.5(3) . . . . ?
 O11 Si12 C13 C15 59.3(3) . . . . ?
 C17 C8 C9 O19 -53.2(2) . . . . ?
 C17 C8 C9 C1 -179.00(18) . . . . ?
 C17 C8 C7 O6 51.5(2) . . . . ?
 C17 C8 C7 C3 168.35(17) . . . . ?
 C8 C9 C1 C10 -166.98(18) . . . . ?
 C8 C9 C1 C2 64.4(2) . . . . ?
 C8 C7 C3 O4 -162.06(16) . . . . ?
 C8 C7 C3 C2 -40.1(2) . . . . ?
 C9 C8 C7 O6 -75.2(2) . . . . ?
 C9 C8 C7 C3 41.7(2) . . . . ?
 C9 C1 C10 O11 173.26(17) . . . . ?
 C9 C1 C2 O20 59.6(2) . . . . ?
 C9 C1 C2 C3 -61.2(2) . . . . ?
 C7 O6 C5 O4 -29.83(19) . . . . ?
 C7 O6 C5 C22 86.80(19) . . . . ?
 C7 O6 C5 C23 -148.13(17) . . . . ?
 C7 C8 C9 O19 73.1(2) . . . . ?
 C7 C8 C9 C1 -52.7(2) . . . . ?
 C7 C3 C2 O20 -73.3(2) . . . . ?
 C7 C3 C2 C1 48.4(2) . . . . ?
 C5 O6 C7 C8 167.77(16) . . . . ?
 C5 O6 C7 C3 42.48(18) . . . . ?
 C5 O4 C3 C7 21.10(19) . . . . ?
 C5 O4 C3 C2 -102.57(19) . . . . ?
 C3 O4 C5 O6 4.2(2) . . . . ?
 C3 O4 C5 C22 -114.96(18) . . . . ?
 C3 O4 C5 C23 122.43(17) . . . . ?
 C30 Si12 O11 C10 -46.9(2) . . . . ?
 C30 Si12 C24 C29 -52.6(3) . . . . ?
 C30 Si12 C24 C25 132.1(3) . . . . ?
 C30 Si12 C13 C14 -178.0(2) . . . . ?
 C30 Si12 C13 C16 63.2(3) . . . . ?
 C30 Si12 C13 C15 -59.0(3) . . . . ?
 C30 C35 C34 C33 0.7(4) . . . . ?
 C30 C31 C32 C33 0.7(4) . . . . ?
 C29 C24 C25 C26 0.2(5) . . . . ?
 C29 C28 C27 C26 0.1(7) . . . . ?
 C24 Si12 O11 C10 74.4(2) . . . . ?
 C24 Si12 C30 C35 0.4(3) . . . . ?
 C24 Si12 C30 C31 -176.5(2) . . . . ?
 C24 Si12 C13 C14 58.1(3) . . . . ?
 C24 Si12 C13 C16 -60.7(3) . . . . ?
 C24 Si12 C13 C15 177.1(3) . . . . ?
 C24 C29 C28 C27 1.3(7) . . . . ?
 C24 C25 C26 C27 1.2(6) . . . . ?
 C10 C1 C2 O20 -69.4(2) . . . . ?
 C10 C1 C2 C3 169.81(18) . . . . ?
 C2 C1 C10 O11 -59.2(2) . . . . ?
 C35 C30 C31 C32 1.2(4) . . . . ?
 C31 C30 C35 C34 -1.9(4) . . . . ?
 C34 C33 C32 C31 -1.9(4) . . . . ?
 C32 C33 C34 C35 1.2(4) . . . . ?
 C13 Si12 O11 C10 -169.93(19) . . . . ?
 C13 Si12 C30 C35 -122.9(2) . . . . ?
 C13 Si12 C30 C31 60.1(2) . . . . ?
 C13 Si12 C24 C29 75.0(3) . . . . ?
 C13 Si12 C24 C25 -100.4(3) . . . . ?
 C25 C26 C27 C28 -1.3(6) . . . . ?
 C28 C29 C24 Si12 -176.9(3) . . . . ?
 C28 C29 C24 C25 -1.4(6) . . . . ?

_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 0.000 0.177 0.000 95.6 10.7 ?
 2 0.500 0.677 0.000 95.6 10.7 ?

_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  1.684
_oxdiff_exptl_absorpt_empirical_full_min  0.661
