# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1527
_database_code_depnum_ccdc_archive 'CCDC 2048713'
loop_
_audit_author_name
_audit_author_address
'Xiaoli Zhao'
;East China Normal University
China
;
_audit_update_record             
;
2020-12-10 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H54 O5 Si'
_chemical_formula_sum            'C31 H54 O5 Si'
_chemical_formula_weight         534.83
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   12.22430(10)
_cell_length_b                   12.22430(10)
_cell_length_c                   73.1775(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9470.13(17)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    61599
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1700
_cell_measurement_theta_min      3.5980
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_limit_l_min       -87
_diffrn_reflns_number            234210
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.042
_diffrn_reflns_theta_max         67.042
_diffrn_reflns_theta_min         3.624
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  69.00   0.50    1.00    --    0.00  57.00  30.00   64
  2  ω     12.00  84.00   0.50    1.00    --    0.00  57.00 -30.00  144
  3  ω     -5.00  23.00   0.50    1.00    --    0.00 -57.00 -90.00   56
  4  ω    -31.00  27.00   0.50    1.00    --    0.00  82.00  60.00  116
  5  ω     37.00  85.00   0.50    1.00    --    0.00  57.00  90.00   96
  6  ω    -23.00  55.00   0.50    1.00    --    0.00  57.00 -90.00  156
  7  ω    -23.00   8.00   0.50    1.00    --    0.00  57.00 -30.00   62
  8  ω    -89.00 -37.00   0.50    1.00    --    0.00 -57.00 -90.00  104
  9  ω    -19.00  89.00   0.50    1.00    --    0.00  38.00 150.00  216
 10  ω     46.00  89.00   0.50    1.00    --    0.00  38.00-180.00   86
 11  ω    -23.00  31.00   0.50    1.00    --    0.00  57.00  30.00  108
 12  ω    -23.00  18.00   0.50    1.00    --    0.00  57.00  90.00   82
 13  ω    103.00 183.00   0.50    1.00    --   95.80  74.00-153.78  160
 14  ω     66.00  96.00   0.50    1.00    --   95.80  74.00-153.78   60
 15  ω     68.00  94.00   0.50    1.00    --   95.80  69.00  16.23   52
 16  ω     70.00 185.00   0.50    1.00    --   95.80  64.00 125.94  230
 17  ω    160.00 185.00   0.50    1.00    --   95.80  64.00  12.69   50
 18  ω     71.00 101.00   0.50    1.00    --   95.80  60.00  40.90   60
 19  ω     71.00 184.00   0.50    1.00    --   95.80  59.00  67.09  226
 20  ω     67.00  92.00   0.50    1.00    --   95.80  71.00  58.30   50
 21  ω     64.00 101.00   0.50    1.00    --   95.80  79.00 164.12   74
 22  ω    120.00 146.00   0.50    1.00    --   95.80  64.00  12.69   52
 23  ω    160.00 185.00   0.50    1.00    --   95.80  71.00  58.30   50
 24  ω     67.00  93.00   0.50    1.00    --   95.80  71.00-126.38   52
 25  ω     70.00 103.00   0.50    1.00    --   95.80  63.00 -75.45   66
 26  ω    142.00 168.00   0.50    1.00    --   95.80  63.00 -75.45   52
 27  ω     31.00 126.00   0.50    1.00    --   95.80 -82.00 -30.00  190
 28  ω     13.00 128.00   0.50    1.00    --   95.80 -82.00-180.00  230
 29  ω     63.00  88.00   0.50    1.00    --   95.80  82.00-120.00   50
 30  ω    151.00 177.00   0.50    1.00    --   95.80  51.00 174.57   52
 31  ω     74.00 135.00   0.50    1.00    --   95.80  51.00 174.57  122
 32  ω     70.00 113.00   0.50    1.00    --   95.80  64.00  12.69   86
 33  ω     71.00 185.00   0.50    1.00    --   95.80  58.00 -37.15  228
 34  ω     63.00  88.00   0.50    1.00    --   95.80  82.00 -60.00   50
 35  ω    144.00 181.00   0.50    1.00    --   95.80  66.00 100.46   74
 36  ω     71.00 138.00   0.50    1.00    --   95.80  61.00 -60.00  134
 37  ω     63.00  88.00   0.50    1.00    --   95.80  82.00  60.00   50
 38  ω     63.00  89.00   0.50    1.00    --   95.80  82.00  90.00   52
 39  ω     63.00  88.00   0.50    1.00    --   95.80  82.00 150.00   50
 40  ω     69.00  94.00   0.50    1.00    --   95.80  66.00 100.46   50
 41  ω     69.00 168.00   0.50    1.00    --   95.80  66.00-167.26  198
 42  ω     63.00  88.00   0.50    1.00    --   95.80  82.00-180.00   50
 43  ω     63.00  89.00   0.50    1.00    --   95.80  82.00 -90.00   52
 44  ω    112.00 183.00   0.50    1.00    --   95.80  82.00 -90.00  142
 45  ω     63.00  88.00   0.50    1.00    --   95.80  82.00  30.00   50
 46  ω    160.00 185.00   0.50    1.00    --   95.80  77.00 -30.00   50
 47  ω     65.00  90.00   0.50    1.00    --   95.80  77.00 -30.00   50
 48  ω     65.00  91.00   0.50    1.00    --   95.80  77.00-120.00   52
 49  ω     75.00 185.00   0.50    1.00    --   95.80  45.00   0.00  220
 50  ω     65.00  91.00   0.50    1.00    --   95.80  77.00 120.00   52
 51  ω     71.00  99.00   0.50    1.00    --   95.80  61.00 -90.00   56
 52  ω     65.00  90.00   0.50    1.00    --   95.80  77.00  90.00   50
 53  ω     65.00  91.00   0.50    1.00    --   95.80  77.00  60.00   52
 54  ω     75.00 147.00   0.50    1.00    --   95.80  45.00 120.00  144
 55  ω     63.00  88.00   0.50    1.00    --   95.80  82.00   0.00   50
 56  ω      7.00 120.00   0.50    1.00    --   95.80 -82.00 -90.00  226
 57  ω     71.00  96.00   0.50    1.00    --   95.80  61.00   0.00   50
 58  ω     85.00 111.00   0.50    1.00    --   95.80  30.00 120.00   52
 59  ω    123.00 150.00   0.50    1.00    --   95.80  63.00 162.84   54
 60  ω     63.00  89.00   0.50    1.00    --   95.80  82.00 120.00   52
 61  ω    134.00 185.00   0.50    1.00    --   95.80  61.00-120.00  102
 62  ω     71.00  96.00   0.50    1.00    --   95.80  61.00-120.00   50
 63  ω     19.00 125.00   0.50    1.00    --   95.80 -82.00  30.00  212
 64  ω     70.00  95.00   0.50    1.00    --   95.80  63.00 162.84   50
 65  ω     71.00 176.00   0.50    1.00    --   95.80  59.00  49.34  210
 66  ω     47.00 127.00   0.50    1.00    --   95.80 -82.00 120.00  160
 67  ω     69.00  95.00   0.50    1.00    --   95.80  65.00   1.56   52
 68  ω    120.00 176.00   0.50    1.00    --   95.80  65.00-129.99  112
 69  ω     69.00  94.00   0.50    1.00    --   95.80  65.00-129.99   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0461943000
_diffrn_orient_matrix_UB_12      -0.1346063000
_diffrn_orient_matrix_UB_13      0.0071276000
_diffrn_orient_matrix_UB_21      -0.0605110000
_diffrn_orient_matrix_UB_22      -0.0543417000
_diffrn_orient_matrix_UB_23      -0.0187276000
_diffrn_orient_matrix_UB_31      0.1240245000
_diffrn_orient_matrix_UB_32      0.0084637000
_diffrn_orient_matrix_UB_33      -0.0064556000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.982
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                10755
_reflns_number_total             11228
_reflns_odcompleteness_completeness 99.93
_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.
 
 _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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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         3.798
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 4418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         11228
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.1454
_refine_ls_restrained_S_all      1.211
_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)+(0.1523P)²+32.7681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3560
_refine_ls_wR_factor_ref         0.3587
_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
2. Restrained distances
 C23-C14
 1.52 with sigma of 0.01
 C22-C21
 1.52 with sigma of 0.01
 C62-C59
 1.52 with sigma of 0.01
 C60-C59
 1.52 with sigma of 0.01
 C61-C59
 1.52 with sigma of 0.01
 C54-C53
 1.52 with sigma of 0.01
 C28-C30
 1.52 with sigma of 0.01
 C28-C31
 1.52 with sigma of 0.01
 C28-C29
 1.52 with sigma of 0.01
 O9-C56
 2.2 with sigma of 0.02
 O9-C55
 1.4 with sigma of 0.01
 C34-C35
 1.52 with sigma of 0.01
 C55-C56
 1.52 with sigma of 0.01
 C56-C55
 1.52 with sigma of 0.01
3. Rigid bond restraints
 C34, C35, C36, C37, C32, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59, C60, C62, C61
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O8, C43, C42, C44, C45, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C37, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C55, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si2, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si2, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C55, O9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37 \\sim C32 \\sim C33 \\sim C34: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C59 \\sim C60 \\sim C62 \\sim C61: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C43 \\sim C42 \\sim O8 \\sim C44 \\sim C45 \\sim C41: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C50 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C32 \\sim C33: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C21 \\sim C22: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C18 \\sim C19: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Si2 \\sim C58: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C28 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C28 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C28 \\sim C29: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C55 \\sim C56: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C58 \\sim Si2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Si2 \\sim C57: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C55 \\sim O9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Si2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C58) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5.a Ternary CH refined with riding coordinates:
 C1(H1), C6(H6), C9(H9), C12(H12), C15(H15), C16(H16), C32(H32), C37(H37),
 C39(H39), C40(H40), C43(H43), C46(H46)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C8(H8A,H8B), C11(H11A,H11B), C13(H13A,
 H13B), C17(H17A,H17B), C21(H21A,H21B), C33(H33A,H33B), C35(H35A,H35B),
 C36(H36A,H36B), C38(H38A,H38B), C42(H42A,H42B), C44(H44A,H44B), C47(H47A,H47B),
  C55(H55A,H55B)
5.c X=CH2 refined with riding coordinates:
 C20(H20A,H20B), C50(H50A,H50B)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C29(H29A,H29B,
 H29C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C56(H56A,H56B,H56C)
;
_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
Si2 Si 0.3793(5) 0.3531(4) 0.55515(6) 0.0762(12) Uani 1 1 d . U . . .
O1 O 0.2612(9) -0.1461(8) 0.64603(10) 0.051(2) Uani 1 1 d . . . . .
O2 O 0.110(2) -0.3418(17) 0.6446(2) 0.199(14) Uani 1 1 d . . . . .
O3 O 0.6196(11) -0.1905(9) 0.62737(11) 0.061(2) Uani 1 1 d . . . . .
O4 O 0.6703(7) -0.0364(7) 0.60649(11) 0.0419(17) Uani 1 1 d . . . . .
O5 O 0.7042(7) 0.2631(7) 0.60214(12) 0.0445(18) Uani 1 1 d . . . . .
O6 O -0.3370(11) -0.3852(13) 0.52141(17) 0.103(5) Uani 1 1 d . . . . .
O7 O -0.1351(8) -0.2337(10) 0.51784(11) 0.071(3) Uani 1 1 d . . . . .
O8 O -0.0455(15) 0.1688(14) 0.55568(14) 0.092(3) Uani 1 1 d . U . . .
O10 O 0.2573(9) 0.2174(7) 0.56388(10) 0.054(2) Uani 1 1 d . . . . .
C1 C 0.1930(12) 0.0614(12) 0.64345(15) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.216507 0.049702 0.655796 0.057 Uiso 1 1 calc R . . . .
C2 C 0.0931(13) 0.1037(17) 0.64514(18) 0.065(4) Uani 1 1 d . . . . .
H2A H 0.020740 0.040030 0.651850 0.078 Uiso 1 1 calc R . . . .
H2B H 0.064509 0.109799 0.633013 0.078 Uiso 1 1 calc R . . . .
C3 C 0.1449(14) 0.2327(18) 0.6550(2) 0.070(4) Uani 1 1 d . . . . .
H3A H 0.084415 0.261776 0.654005 0.084 Uiso 1 1 calc R . . . .
H3B H 0.158113 0.223595 0.667822 0.084 Uiso 1 1 calc R . . . .
C4 C 0.2714(15) 0.3299(15) 0.64599(17) 0.061(4) Uani 1 1 d . . . . .
C5 C 0.3652(12) 0.2911(12) 0.64369(17) 0.050(3) Uani 1 1 d . . . . .
H5A H 0.397049 0.285961 0.655611 0.060 Uiso 1 1 calc R . . . .
H5B H 0.435491 0.354942 0.636672 0.060 Uiso 1 1 calc R . . . .
C6 C 0.3114(12) 0.1598(12) 0.63375(15) 0.048(3) Uani 1 1 d . . . . .
H6 H 0.284060 0.170709 0.621634 0.057 Uiso 1 1 calc R . . . .
C7 C 0.4094(10) 0.1168(10) 0.63038(13) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.5136(10) 0.2100(9) 0.61866(15) 0.037(2) Uani 1 1 d . . . . .
H8A H 0.562092 0.287424 0.625550 0.044 Uiso 1 1 calc R . . . .
H8B H 0.477302 0.229286 0.608225 0.044 Uiso 1 1 calc R . . . .
C9 C 0.6025(10) 0.1668(10) 0.61178(16) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.635280 0.141784 0.622225 0.052 Uiso 1 1 calc R . . . .
C10 C 0.5333(10) 0.0519(11) 0.59856(14) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.6254(11) 0.0103(11) 0.59187(15) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.583704 -0.055547 0.582762 0.052 Uiso 1 1 calc R . . . .
H11B H 0.697015 0.081308 0.586058 0.052 Uiso 1 1 calc R . . . .
C12 C 0.5683(13) -0.1486(11) 0.61376(16) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.527757 -0.212666 0.604199 0.057 Uiso 1 1 calc R . . . .
C13 C 0.4757(13) -0.1223(12) 0.62268(17) 0.053(3) Uani 1 1 d . . . . .
H13A H 0.515985 -0.065793 0.632916 0.064 Uiso 1 1 calc R . . . .
H13B H 0.406933 -0.200644 0.627458 0.064 Uiso 1 1 calc R . . . .
C14 C 0.4202(9) -0.0612(9) 0.60938(13) 0.038(2) Uani 1 1 d D . . . .
C15 C 0.3405(10) -0.0082(10) 0.61924(14) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.304266 0.014529 0.608966 0.048 Uiso 1 1 calc R . . . .
C16 C 0.2218(12) -0.1107(12) 0.62936(14) 0.050(3) Uani 1 1 d . . . . .
H16 H 0.179926 -0.185352 0.621482 0.060 Uiso 1 1 calc R . . . .
C17 C 0.1322(11) -0.0682(15) 0.63335(16) 0.060(4) Uani 1 1 d . . . . .
H17A H 0.064519 -0.131309 0.640831 0.072 Uiso 1 1 calc R . . . .
H17B H 0.095342 -0.061305 0.621979 0.072 Uiso 1 1 calc R . . . .
C18 C 0.198(2) -0.2632(16) 0.65160(19) 0.092(6) Uani 1 1 d . U . . .
C19 C 0.2546(19) -0.2854(16) 0.6690(2) 0.079(4) Uani 1 1 d . U . . .
H19A H 0.336689 -0.213683 0.671212 0.118 Uiso 1 1 calc GR . . . .
H19B H 0.261716 -0.359562 0.667546 0.118 Uiso 1 1 calc GR . . . .
H19C H 0.200405 -0.296689 0.679215 0.118 Uiso 1 1 calc GR . . . .
C20 C 0.2889(17) 0.4434(17) 0.6405(2) 0.072(4) Uani 1 1 d . . . . .
H20A H 0.364225 0.501496 0.634930 0.086 Uiso 1 1 calc R . . . .
H20B H 0.225503 0.463320 0.642323 0.086 Uiso 1 1 calc R . . . .
C21 C 0.7080(19) -0.2280(15) 0.62065(18) 0.072(4) Uani 1 1 d D U . . .
H21A H 0.782750 -0.154938 0.615838 0.086 Uiso 1 1 calc R . . . .
H21B H 0.669269 -0.289053 0.610855 0.086 Uiso 1 1 calc R . . . .
C22 C 0.7445(19) -0.2856(17) 0.6361(2) 0.081(5) Uani 1 1 d D U . . .
H22A H 0.795322 -0.318867 0.631412 0.121 Uiso 1 1 calc GR . . . .
H22B H 0.669596 -0.352528 0.641626 0.121 Uiso 1 1 calc GR . . . .
H22C H 0.791764 -0.222006 0.645093 0.121 Uiso 1 1 calc GR . . . .
C23 C 0.3334(13) -0.1640(14) 0.59578(17) 0.066(4) Uani 1 1 d D . . . .
H23A H 0.281485 -0.137403 0.589555 0.099 Uiso 1 1 calc GR . . . .
H23B H 0.280555 -0.241086 0.602268 0.099 Uiso 1 1 calc GR . . . .
H23C H 0.383798 -0.177722 0.587036 0.099 Uiso 1 1 calc GR . . . .
C24 C 0.4647(11) 0.1078(11) 0.64897(14) 0.042(2) Uani 1 1 d . . . . .
H24A H 0.519643 0.191263 0.653603 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.511572 0.064741 0.647365 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.397102 0.061838 0.657481 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.4911(11) 0.0882(13) 0.58115(15) 0.048(3) Uani 1 1 d . . . . .
H25A H 0.413344 0.087347 0.583369 0.072 Uiso 1 1 calc GR . . . .
H25B H 0.478711 0.028729 0.571669 0.072 Uiso 1 1 calc GR . . . .
H25C H 0.554767 0.171281 0.577414 0.072 Uiso 1 1 calc GR . . . .
C32 C 0.1745(16) -0.1731(13) 0.53292(17) 0.063(3) Uani 1 1 d . U . . .
H32 H 0.178159 -0.201671 0.545294 0.076 Uiso 1 1 calc R . . . .
C33 C 0.3099(17) -0.1153(16) 0.52489(19) 0.073(3) Uani 1 1 d . U . . .
H33A H 0.311308 -0.082885 0.512748 0.087 Uiso 1 1 calc R . . . .
H33B H 0.368102 -0.045136 0.532485 0.087 Uiso 1 1 calc R . . . .
C34 C 0.3540(19) -0.2132(16) 0.5238(2) 0.092(3) Uani 1 1 d D U . . .
C35 C 0.261(2) -0.3322(17) 0.5135(2) 0.109(4) Uani 1 1 d D U . . .
H35A H 0.257058 -0.311425 0.500813 0.131 Uiso 1 1 calc R . . . .
H35B H 0.290069 -0.392989 0.513831 0.131 Uiso 1 1 calc R . . . .
C36 C 0.138(2) -0.3868(17) 0.5215(2) 0.098(4) Uani 1 1 d . U . . .
H36A H 0.141907 -0.412200 0.533952 0.118 Uiso 1 1 calc R . . . .
H36B H 0.080603 -0.462220 0.514744 0.118 Uiso 1 1 calc R . . . .
C37 C 0.0811(19) -0.2936(13) 0.5219(2) 0.080(3) Uani 1 1 d . U . . .
H37 H 0.076164 -0.268669 0.509331 0.096 Uiso 1 1 calc R . . . .
C38 C -0.0489(19) -0.3550(13) 0.5302(2) 0.089(7) Uani 1 1 d . . . . .
H38A H -0.107190 -0.418929 0.521788 0.107 Uiso 1 1 calc R . . . .
H38B H -0.047946 -0.397863 0.541301 0.107 Uiso 1 1 calc R . . . .
C39 C -0.0984(15) -0.2708(14) 0.53468(18) 0.075(5) Uani 1 1 d . . . . .
H39 H -0.173650 -0.317206 0.542349 0.090 Uiso 1 1 calc R . . . .
C40 C -0.0008(10) -0.1515(11) 0.54519(14) 0.041(2) Uani 1 1 d . . . . .
H40 H 0.019339 -0.186537 0.555877 0.049 Uiso 1 1 calc R . . . .
C41 C -0.0560(12) -0.0721(15) 0.55385(14) 0.054(2) Uani 1 1 d . U . . .
C42 C -0.1128(16) -0.0221(19) 0.53994(16) 0.071(3) Uani 1 1 d . U . . .
H42A H -0.051608 0.020458 0.530275 0.085 Uiso 1 1 calc R . . . .
H42B H -0.186327 -0.093238 0.534497 0.085 Uiso 1 1 calc R . . . .
C43 C -0.151(2) 0.067(2) 0.5476(2) 0.096(3) Uani 1 1 d . U . . .
H43 H -0.221109 0.024851 0.556240 0.115 Uiso 1 1 calc R . . . .
C44 C -0.0070(19) 0.1227(18) 0.57110(18) 0.077(3) Uani 1 1 d . U . . .
H44A H -0.079049 0.075610 0.579067 0.092 Uiso 1 1 calc R . . . .
H44B H 0.056715 0.194180 0.577955 0.092 Uiso 1 1 calc R . . . .
C45 C 0.0462(13) 0.0381(14) 0.56557(14) 0.052(2) Uani 1 1 d . U . . .
C46 C 0.1652(10) 0.1109(9) 0.55378(13) 0.037(2) Uani 1 1 d . . . . .
H46 H 0.142441 0.142508 0.542967 0.044 Uiso 1 1 calc R . . . .
C47 C 0.2193(9) 0.0323(9) 0.54743(13) 0.0307(19) Uani 1 1 d . . . . .
H47A H 0.240712 -0.001195 0.557998 0.037 Uiso 1 1 calc R . . . .
H47B H 0.296778 0.085458 0.540770 0.037 Uiso 1 1 calc R . . . .
C48 C 0.1276(10) -0.0800(9) 0.53488(12) 0.033(2) Uani 1 1 d . . . . .
C49 C 0.1282(10) -0.0206(10) 0.51611(12) 0.036(2) Uani 1 1 d . . . . .
H49A H 0.213193 0.026265 0.511606 0.053 Uiso 1 1 calc GR . . . .
H49B H 0.094573 0.035075 0.517518 0.053 Uiso 1 1 calc GR . . . .
H49C H 0.077118 -0.086319 0.507602 0.053 Uiso 1 1 calc GR . . . .
C50 C 0.455(3) -0.199(3) 0.5302(3) 0.127(7) Uani 1 1 d . U . . .
H50A H 0.474987 -0.262800 0.528792 0.153 Uiso 1 1 calc R . . . .
H50B H 0.509578 -0.125717 0.536478 0.153 Uiso 1 1 calc R . . . .
C51 C 0.0798(11) -0.0016(11) 0.58324(14) 0.044(3) Uani 1 1 d . . . . .
H51A H 0.015426 -0.019596 0.592167 0.066 Uiso 1 1 calc GR . . . .
H51B H 0.159325 0.065446 0.587609 0.066 Uiso 1 1 calc GR . . . .
H51C H 0.086110 -0.075800 0.581189 0.066 Uiso 1 1 calc GR . . . .
C52 C -0.1652(12) -0.1652(19) 0.56727(18) 0.080(6) Uani 1 1 d . . . . .
H52A H -0.239507 -0.219548 0.560324 0.119 Uiso 1 1 calc GR . . . .
H52B H -0.183995 -0.117034 0.575767 0.119 Uiso 1 1 calc GR . . . .
H52C H -0.138047 -0.215430 0.573847 0.119 Uiso 1 1 calc GR . . . .
C53 C -0.2564(14) -0.3007(16) 0.51311(16) 0.085(6) Uani 1 1 d D . . . .
C54 C -0.2831(14) -0.2498(17) 0.49590(17) 0.083(5) Uani 1 1 d D . . . .
H54A H -0.369562 -0.303527 0.492360 0.124 Uiso 1 1 calc GR . . . .
H54B H -0.228539 -0.247405 0.486283 0.124 Uiso 1 1 calc GR . . . .
H54C H -0.268140 -0.165968 0.498120 0.124 Uiso 1 1 calc GR . . . .
C57 C 0.3526(19) 0.3707(14) 0.53173(19) 0.090(6) Uani 1 1 d . U . . .
H57A H 0.431018 0.429797 0.526054 0.135 Uiso 1 1 calc GR . . . .
H57B H 0.294185 0.401329 0.530801 0.135 Uiso 1 1 calc GR . . . .
H57C H 0.318041 0.290429 0.525700 0.135 Uiso 1 1 calc GR . . . .
C58 C 0.5341(17) 0.3553(16) 0.5539(2) 0.0790(18) Uani 1 1 d . U . . .
H58A H 0.591064 0.412830 0.562880 0.118 Uiso 1 1 calc GR . . . .
H58B H 0.569955 0.382212 0.541942 0.118 Uiso 1 1 calc GR . . . .
H58C H 0.520244 0.272060 0.556232 0.118 Uiso 1 1 calc GR . . . .
C59 C 0.4054(13) 0.4737(10) 0.57152(14) 0.067(3) Uani 1 1 d D U . . .
C60 C 0.302(2) 0.5101(18) 0.5682(3) 0.099(4) Uani 1 1 d D U . . .
H60A H 0.273236 0.523965 0.579692 0.148 Uiso 1 1 calc GR . . . .
H60B H 0.232209 0.442907 0.561764 0.148 Uiso 1 1 calc GR . . . .
H60C H 0.336578 0.585952 0.561002 0.148 Uiso 1 1 calc GR . . . .
C61 C 0.3840(18) 0.4392(12) 0.59149(14) 0.074(4) Uani 1 1 d D U . . .
H61A H 0.299603 0.370067 0.593207 0.111 Uiso 1 1 calc GR . . . .
H61B H 0.395224 0.510634 0.598450 0.111 Uiso 1 1 calc GR . . . .
H61C H 0.443416 0.414739 0.595526 0.111 Uiso 1 1 calc GR . . . .
C62 C 0.5129(18) 0.6033(10) 0.5675(2) 0.088(5) Uani 1 1 d D U . . .
H62A H 0.580106 0.623859 0.576042 0.132 Uiso 1 1 calc GR . . . .
H62B H 0.484739 0.663540 0.568586 0.132 Uiso 1 1 calc GR . . . .
H62C H 0.542872 0.605467 0.555307 0.132 Uiso 1 1 calc GR . . . .
Si1 Si 0.8439(3) 0.3483(4) 0.61216(6) 0.0695(13) Uani 1 1 d . . . . .
C29 C 0.917(2) 0.4167(17) 0.5769(3) 0.111(7) Uani 1 1 d D U . . .
H29A H 0.931462 0.346200 0.576363 0.166 Uiso 1 1 calc GR . . . .
H29B H 0.973391 0.480952 0.568563 0.166 Uiso 1 1 calc GR . . . .
H29C H 0.831475 0.389361 0.573617 0.166 Uiso 1 1 calc GR . . . .
C27 C 0.9159(17) 0.248(2) 0.6168(3) 0.097(7) Uani 1 1 d . . . . .
H27A H 0.850914 0.164475 0.620071 0.146 Uiso 1 1 calc GR . . . .
H27B H 0.975424 0.284033 0.626617 0.146 Uiso 1 1 calc GR . . . .
H27C H 0.958585 0.243942 0.606001 0.146 Uiso 1 1 calc GR . . . .
C26 C 0.8360(15) 0.4066(17) 0.6353(3) 0.091(6) Uani 1 1 d . . . . .
H26A H 0.806908 0.466226 0.634278 0.136 Uiso 1 1 calc GR . . . .
H26B H 0.918490 0.447039 0.640719 0.136 Uiso 1 1 calc GR . . . .
H26C H 0.778586 0.336853 0.642748 0.136 Uiso 1 1 calc GR . . . .
C28 C 0.942(2) 0.4699(18) 0.5963(3) 0.132(7) Uani 1 1 d D U . . .
C30 C 1.081(2) 0.522(2) 0.6011(4) 0.158(9) Uani 1 1 d D U . . .
H30A H 1.089691 0.516870 0.614033 0.237 Uiso 1 1 calc GR . . . .
H30B H 1.129299 0.608352 0.597219 0.237 Uiso 1 1 calc GR . . . .
H30C H 1.111851 0.473009 0.594943 0.237 Uiso 1 1 calc GR . . . .
C31 C 0.920(3) 0.578(2) 0.5996(5) 0.150(9) Uani 1 1 d D U . . .
H31A H 0.841193 0.560422 0.594031 0.225 Uiso 1 1 calc GR . . . .
H31B H 0.987336 0.654076 0.594374 0.225 Uiso 1 1 calc GR . . . .
H31C H 0.915571 0.590012 0.612512 0.225 Uiso 1 1 calc GR . . . .
O9 O -0.183(2) 0.117(2) 0.53272(17) 0.172(6) Uani 1 1 d D U . . .
C56 C -0.185(3) 0.292(3) 0.5312(3) 0.189(9) Uani 1 1 d D U . . .
H56A H -0.178130 0.295026 0.518145 0.283 Uiso 1 1 calc GR . . . .
H56B H -0.103205 0.325418 0.536585 0.283 Uiso 1 1 calc GR . . . .
H56C H -0.222030 0.341987 0.535059 0.283 Uiso 1 1 calc GR . . . .
C55 C -0.269(3) 0.157(3) 0.5373(3) 0.171(7) Uani 1 1 d D U . . .
H55A H -0.287251 0.149821 0.550308 0.205 Uiso 1 1 calc R . . . .
H55B H -0.346936 0.113400 0.530392 0.205 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si2 O10 1.706(10) . ?
Si2 C57 1.778(16) . ?
Si2 C58 1.88(2) . ?
Si2 C59 1.800(12) . ?
O1 C16 1.453(14) . ?
O1 C18 1.306(19) . ?
O2 C18 1.15(2) . ?
O3 C12 1.404(14) . ?
O3 C21 1.455(18) . ?
O4 C11 1.444(14) . ?
O4 C12 1.417(15) . ?
O5 C9 1.402(14) . ?
O5 Si1 1.662(9) . ?
O6 C53 1.179(18) . ?
O7 C39 1.46(2) . ?
O7 C53 1.332(17) . ?
O8 C43 1.40(3) . ?
O8 C44 1.441(18) . ?
O10 C46 1.429(12) . ?
C1 H1 0.9800 . ?
C1 C2 1.551(19) . ?
C1 C6 1.518(18) . ?
C1 C17 1.56(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.55(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.55(2) . ?
C4 C5 1.452(18) . ?
C4 C20 1.36(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.576(17) . ?
C6 H6 0.9800 . ?
C6 C7 1.549(16) . ?
C7 C8 1.485(15) . ?
C7 C15 1.556(14) . ?
C7 C24 1.548(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.512(15) . ?
C9 H9 0.9800 . ?
C9 C10 1.560(15) . ?
C10 C11 1.530(16) . ?
C10 C14 1.593(15) . ?
C10 C25 1.521(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9800 . ?
C12 C13 1.474(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.573(18) . ?
C14 C15 1.588(15) . ?
C14 C23 1.537(11) . ?
C15 H15 0.9800 . ?
C15 C16 1.551(16) . ?
C16 H16 0.9800 . ?
C16 C17 1.46(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.54(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.513(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.55(2) . ?
C32 C37 1.56(2) . ?
C32 C48 1.515(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.540(19) . ?
C34 C35 1.525(14) . ?
C34 C50 1.25(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.43(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.60(2) . ?
C37 H37 0.9800 . ?
C37 C38 1.50(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.47(3) . ?
C39 H39 0.9800 . ?
C39 C40 1.550(16) . ?
C40 H40 0.9800 . ?
C40 C41 1.567(17) . ?
C40 C48 1.558(14) . ?
C41 C42 1.521(18) . ?
C41 C45 1.559(19) . ?
C41 C52 1.588(19) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.49(2) . ?
C43 H43 0.9800 . ?
C43 O9 1.40(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.526(18) . ?
C45 C46 1.536(17) . ?
C45 C51 1.508(15) . ?
C46 H46 0.9800 . ?
C46 C47 1.487(14) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.564(13) . ?
C48 C49 1.552(14) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9300 . ?
C50 H50B 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.511(13) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.555(13) . ?
C59 C61 1.507(11) . ?
C59 C62 1.497(12) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
Si1 C27 1.86(2) . ?
Si1 C26 1.856(16) . ?
Si1 C28 1.79(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.527(14) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 C30 1.524(14) . ?
C28 C31 1.506(14) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O9 C55 1.396(13) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C55 1.514(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 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
O10 Si2 C57 110.7(6) . . ?
O10 Si2 C58 114.6(7) . . ?
O10 Si2 C59 105.0(5) . . ?
C57 Si2 C58 101.3(9) . . ?
C57 Si2 C59 120.7(8) . . ?
C59 Si2 C58 104.8(8) . . ?
C18 O1 C16 119.1(12) . . ?
C12 O3 C21 114.4(9) . . ?
C12 O4 C11 109.6(9) . . ?
C9 O5 Si1 120.4(7) . . ?
C53 O7 C39 116.7(10) . . ?
C43 O8 C44 108.7(15) . . ?
C46 O10 Si2 126.8(7) . . ?
C2 C1 H1 108.3 . . ?
C2 C1 C17 108.8(11) . . ?
C6 C1 H1 108.3 . . ?
C6 C1 C2 111.8(11) . . ?
C6 C1 C17 111.3(10) . . ?
C17 C1 H1 108.3 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 C3 112.7(12) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 109.1(11) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C5 C4 C3 116.6(13) . . ?
C20 C4 C3 119.8(13) . . ?
C20 C4 C5 123.6(14) . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 113.0(12) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C1 C6 C5 109.7(10) . . ?
C1 C6 H6 106.0 . . ?
C1 C6 C7 113.5(10) . . ?
C5 C6 H6 106.0 . . ?
C7 C6 C5 114.8(10) . . ?
C7 C6 H6 106.0 . . ?
C6 C7 C15 106.6(9) . . ?
C8 C7 C6 110.2(9) . . ?
C8 C7 C15 106.6(8) . . ?
C8 C7 C24 108.9(9) . . ?
C24 C7 C6 108.9(9) . . ?
C24 C7 C15 115.6(9) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C7 C8 C9 114.6(9) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
O5 C9 C8 111.4(9) . . ?
O5 C9 H9 109.0 . . ?
O5 C9 C10 107.3(9) . . ?
C8 C9 H9 109.0 . . ?
C8 C9 C10 111.1(9) . . ?
C10 C9 H9 109.0 . . ?
C9 C10 C14 108.5(8) . . ?
C11 C10 C9 109.9(9) . . ?
C11 C10 C14 109.5(9) . . ?
C25 C10 C9 111.6(10) . . ?
C25 C10 C11 104.0(8) . . ?
C25 C10 C14 113.3(9) . . ?
O4 C11 C10 112.5(9) . . ?
O4 C11 H11A 109.1 . . ?
O4 C11 H11B 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O3 C12 O4 106.4(10) . . ?
O3 C12 H12 110.7 . . ?
O3 C12 C13 107.3(10) . . ?
O4 C12 H12 110.7 . . ?
O4 C12 C13 110.8(9) . . ?
C13 C12 H12 110.7 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C12 C13 C14 113.0(10) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 C10 109.0(9) . . ?
C13 C14 C15 114.3(8) . . ?
C15 C14 C10 108.4(8) . . ?
C23 C14 C10 109.4(9) . . ?
C23 C14 C13 107.3(10) . . ?
C23 C14 C15 108.3(9) . . ?
C7 C15 C14 119.8(8) . . ?
C7 C15 H15 102.9 . . ?
C14 C15 H15 102.9 . . ?
C16 C15 C7 111.8(8) . . ?
C16 C15 C14 113.8(9) . . ?
C16 C15 H15 102.9 . . ?
O1 C16 C15 109.1(9) . . ?
O1 C16 H16 108.3 . . ?
O1 C16 C17 110.9(9) . . ?
C15 C16 H16 108.3 . . ?
C17 C16 C15 111.9(11) . . ?
C17 C16 H16 108.3 . . ?
C1 C17 H17A 108.9 . . ?
C1 C17 H17B 108.9 . . ?
C16 C17 C1 113.3(10) . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
O1 C18 C19 112.5(16) . . ?
O2 C18 O1 124.8(18) . . ?
O2 C18 C19 122.7(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 120.0 . . ?
C4 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
O3 C21 H21A 109.8 . . ?
O3 C21 H21B 109.8 . . ?
O3 C21 C22 109.4(13) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C33 C32 H32 106.4 . . ?
C33 C32 C37 110.1(11) . . ?
C37 C32 H32 106.4 . . ?
C48 C32 H32 106.4 . . ?
C48 C32 C33 114.3(11) . . ?
C48 C32 C37 112.6(13) . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 112.0(12) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C35 C34 C33 112.5(15) . . ?
C50 C34 C33 126(2) . . ?
C50 C34 C35 122(2) . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C34 110.4(15) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C35 C36 C37 113.8(14) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C32 C37 C36 107.9(17) . . ?
C32 C37 H37 108.7 . . ?
C36 C37 H37 108.7 . . ?
C38 C37 C32 110.7(10) . . ?
C38 C37 C36 112.1(14) . . ?
C38 C37 H37 108.7 . . ?
C37 C38 H38A 108.2 . . ?
C37 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 C37 116.3(12) . . ?
C39 C38 H38A 108.2 . . ?
C39 C38 H38B 108.2 . . ?
O7 C39 C38 109.1(11) . . ?
O7 C39 H39 108.6 . . ?
O7 C39 C40 109.8(12) . . ?
C38 C39 H39 108.6 . . ?
C38 C39 C40 112.1(14) . . ?
C40 C39 H39 108.6 . . ?
C39 C40 H40 103.2 . . ?
C39 C40 C41 114.6(11) . . ?
C39 C40 C48 111.9(9) . . ?
C41 C40 H40 103.2 . . ?
C48 C40 H40 103.2 . . ?
C48 C40 C41 118.2(10) . . ?
C40 C41 C52 105.8(13) . . ?
C42 C41 C40 113.7(9) . . ?
C42 C41 C45 110.6(13) . . ?
C42 C41 C52 108.3(12) . . ?
C45 C41 C40 110.5(9) . . ?
C45 C41 C52 107.6(9) . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 C41 114.5(11) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
O8 C43 C42 108.8(15) . . ?
O8 C43 H43 111.6 . . ?
O8 C43 O9 106(2) . . ?
C42 C43 H43 111.6 . . ?
O9 C43 C42 106.8(13) . . ?
O9 C43 H43 111.6 . . ?
O8 C44 H44A 109.0 . . ?
O8 C44 H44B 109.0 . . ?
O8 C44 C45 113.0(10) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C44 C45 C41 107.6(12) . . ?
C44 C45 C46 110.9(12) . . ?
C46 C45 C41 108.0(8) . . ?
C51 C45 C41 115.1(11) . . ?
C51 C45 C44 105.5(9) . . ?
C51 C45 C46 109.7(10) . . ?
O10 C46 C45 108.9(8) . . ?
O10 C46 H46 108.0 . . ?
O10 C46 C47 110.3(9) . . ?
C45 C46 H46 108.0 . . ?
C47 C46 C45 113.5(9) . . ?
C47 C46 H46 108.0 . . ?
C46 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C46 C47 C48 113.3(8) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C32 C48 C40 106.1(9) . . ?
C32 C48 C47 109.9(10) . . ?
C32 C48 C49 110.7(8) . . ?
C40 C48 C47 106.7(8) . . ?
C49 C48 C40 117.3(9) . . ?
C49 C48 C47 106.0(8) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C34 C50 H50A 120.0 . . ?
C34 C50 H50B 120.0 . . ?
H50A C50 H50B 120.0 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C52 H52A 109.5 . . ?
C41 C52 H52B 109.5 . . ?
C41 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O6 C53 O7 126.2(14) . . ?
O6 C53 C54 122.2(15) . . ?
O7 C53 C54 111.5(12) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C57 H57A 109.5 . . ?
Si2 C57 H57B 109.5 . . ?
Si2 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 Si2 107.1(10) . . ?
C61 C59 Si2 118.7(9) . . ?
C61 C59 C60 100.4(14) . . ?
C62 C59 Si2 116.0(9) . . ?
C62 C59 C60 94.4(15) . . ?
C62 C59 C61 115.1(11) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O5 Si1 C27 110.1(7) . . ?
O5 Si1 C26 114.1(6) . . ?
O5 Si1 C28 106.7(9) . . ?
C26 Si1 C27 102.7(10) . . ?
C28 Si1 C27 108.7(10) . . ?
C28 Si1 C26 114.4(9) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C28 Si1 109.8(13) . . ?
C30 C28 Si1 110.1(17) . . ?
C30 C28 C29 109.6(19) . . ?
C31 C28 Si1 106.4(14) . . ?
C31 C28 C29 116(2) . . ?
C31 C28 C30 105(2) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C55 O9 C43 112.9(13) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
O9 C55 C56 95.5(15) . . ?
O9 C55 H55A 112.6 . . ?
O9 C55 H55B 112.7 . . ?
C56 C55 H55A 112.6 . . ?
C56 C55 H55B 112.7 . . ?
H55A C55 H55B 110.1 . . ?

_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 3.068
_oxdiff_exptl_absorpt_empirical_full_min 0.557
####################################################################### 
# 
# 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_63
_database_code_depnum_ccdc_archive 'CCDC 2052987'
loop_
_audit_author_name
_audit_author_address
'Xiaoli Zhao'
;East China Normal University
China
;
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_date             2017-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H12 O3'
_chemical_formula_sum            'C8 H12 O3'
_chemical_formula_weight         156.18
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.14910(10)
_cell_length_b                   9.17210(10)
_cell_length_c                   14.0305(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     791.322(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6790
_cell_measurement_theta_min      5.6730
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6806
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.061
_diffrn_reflns_theta_max         67.061
_diffrn_reflns_theta_min         5.763
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  46.00   1.00    1.00    --    0.00  38.00 -60.00   58
  2  ω    -16.00  36.00   1.00    1.00    --    0.00  77.00  30.00   52
  3  ω    -24.00   3.00   1.00    1.00    --    0.00  77.00-180.00   27
  4  ω     43.00  89.00   1.00    1.00    --    0.00  77.00  30.00   46
  5  ω     64.00  89.00   1.00    1.00    --    0.00  38.00 -60.00   25
  6  ω     51.00  83.00   1.00    1.00    --    0.00  77.00-180.00   32
  7  ω     55.00  91.00   1.00    2.00    --   95.80 -45.00 150.00   36
  8  ω     11.00  40.00   1.00    2.00    --   95.80 -45.00 150.00   29
  9  ω      6.00 126.00   1.00    2.00    --   95.80 -82.00 -90.00  120
 10  ω     65.00 101.00   1.00    2.00    --   95.80 -82.00  60.00   36
 11  ω     10.00 113.00   1.00    2.00    --   95.80 -30.00   0.00  103
 12  ω     77.00 114.00   1.00    2.00    --   95.80 -30.00  90.00   37
 13  ω     75.00 102.00   1.00    2.00    --   95.80 -82.00 120.00   27
 14  ω     58.00 128.00   1.00    2.00    --   95.80 -82.00   0.00   70
 15  ω     11.00 112.00   1.00    2.00    --   95.80 -61.00 -90.00  101
 16  ω     17.00  59.00   1.00    2.00    --   95.80 -30.00  90.00   42
 17  ω     41.00 102.00   1.00    2.00    --   95.80 -82.00-150.00   61
 18  ω    136.00 181.00   1.00    2.00    --   95.80  45.00 120.00   45
 19  ω     21.00  63.00   1.00    2.00    --   95.80 -61.00  60.00   42
 20  ω     81.00 112.00   1.00    2.00    --   95.80 -61.00  60.00   31
 21  ω     99.00 181.00   1.00    2.00    --   95.80   0.00 -90.00   82
 22  ω      6.00  92.00   1.00    2.00    --   95.80   0.00 -90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0437525000
_diffrn_orient_matrix_UB_12      -0.0421453000
_diffrn_orient_matrix_UB_13      0.1045272000
_diffrn_orient_matrix_UB_21      0.2460524000
_diffrn_orient_matrix_UB_22      -0.0039022000
_diffrn_orient_matrix_UB_23      -0.0204254000
_diffrn_orient_matrix_UB_31      0.0172646000
_diffrn_orient_matrix_UB_32      0.1625926000
_diffrn_orient_matrix_UB_33      0.0266185000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.668
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1369
_reflns_number_total             1403
_reflns_odcompleteness_completeness 99.77
_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.
 
 _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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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         0.111
_refine_diff_density_min         -0.095
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 
;
 Flack x determined using 531 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(10)
_refine_ls_extinction_coef       0.048(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0264
_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)+(0.0330P)²+0.0690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0684
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3)
;
_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
O1 O 0.2724(2) 0.75079(13) 0.34459(10) 0.0534(4) Uani 1 1 d . . . . .
H1 H 0.361447 0.816023 0.336055 0.080 Uiso 1 1 calc GR . . . .
O2 O 0.3111(2) 0.23551(13) 0.31461(10) 0.0532(4) Uani 1 1 d . . . . .
O3 O 0.4391(2) 0.48232(12) 0.17337(8) 0.0510(4) Uani 1 1 d . . . . .
H3 H 0.506784 0.559047 0.177946 0.077 Uiso 1 1 calc GR . . . .
C1 C 0.2480(3) 0.49193(17) 0.32870(10) 0.0346(4) Uani 1 1 d . . . . .
C2 C 0.3825(3) 0.61952(17) 0.36702(11) 0.0370(4) Uani 1 1 d . . . . .
H2 H 0.523169 0.619890 0.334224 0.044 Uiso 1 1 calc R . . . .
C3 C 0.4238(3) 0.6059(2) 0.47391(12) 0.0484(5) Uani 1 1 d . . . . .
H3A H 0.523643 0.681750 0.494022 0.058 Uiso 1 1 calc R . . . .
H3B H 0.288134 0.619325 0.508102 0.058 Uiso 1 1 calc R . . . .
C4 C 0.5164(3) 0.4615(2) 0.49779(11) 0.0504(5) Uani 1 1 d . . . . .
H4 H 0.600254 0.452581 0.552635 0.061 Uiso 1 1 calc R . . . .
C5 C 0.4847(3) 0.3444(2) 0.44426(11) 0.0484(5) Uani 1 1 d . . . . .
H5 H 0.550889 0.257238 0.461731 0.058 Uiso 1 1 calc R . . . .
C6 C 0.3498(3) 0.34747(17) 0.35912(11) 0.0371(4) Uani 1 1 d . . . . .
C7 C 0.2342(3) 0.4968(2) 0.21946(11) 0.0459(4) Uani 1 1 d . . . . .
H7A H 0.139263 0.419078 0.197915 0.055 Uiso 1 1 calc R . . . .
H7B H 0.168975 0.588642 0.200457 0.055 Uiso 1 1 calc R . . . .
C8 C 0.0139(3) 0.4945(2) 0.36738(15) 0.0508(5) Uani 1 1 d . . . . .
H8A H 0.016926 0.489544 0.435716 0.076 Uiso 1 1 calc GR . . . .
H8B H -0.064974 0.412415 0.342691 0.076 Uiso 1 1 calc GR . . . .
H8C H -0.056380 0.583051 0.347878 0.076 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
O1 H1 0.8200 . ?
O1 C2 1.417(2) . ?
O2 C6 1.2253(19) . ?
O3 H3 0.8200 . ?
O3 C7 1.423(2) . ?
C1 C2 1.531(2) . ?
C1 C6 1.526(2) . ?
C1 C7 1.536(2) . ?
C1 C8 1.539(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.526(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.480(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.325(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.454(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 H1 109.5 . . ?
C7 O3 H3 109.5 . . ?
C2 C1 C7 110.97(13) . . ?
C2 C1 C8 111.71(13) . . ?
C6 C1 C2 110.11(13) . . ?
C6 C1 C7 109.10(12) . . ?
C6 C1 C8 107.37(13) . . ?
C7 C1 C8 107.46(15) . . ?
O1 C2 C1 108.28(13) . . ?
O1 C2 H2 108.3 . . ?
O1 C2 C3 111.56(14) . . ?
C1 C2 H2 108.3 . . ?
C3 C2 C1 111.87(13) . . ?
C3 C2 H2 108.3 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.09(14) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.71(15) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.25(16) . . ?
C6 C5 H5 118.9 . . ?
O2 C6 C1 120.34(15) . . ?
O2 C6 C5 120.87(15) . . ?
C5 C6 C1 118.72(14) . . ?
O3 C7 C1 113.71(14) . . ?
O3 C7 H7A 108.8 . . ?
O3 C7 H7B 108.8 . . ?
C1 C7 H7A 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_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 2.475
_oxdiff_exptl_absorpt_empirical_full_min 0.457
####################################################################### 
# 
# 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_1406
_database_code_depnum_ccdc_archive 'CCDC 2052986'
loop_
_audit_author_name
_audit_author_address
'Xiaoli Zhao'
;East China Normal University
China
;
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H50 O4 Si2'
_chemical_formula_sum            'C25 H50 O4 Si2'
_chemical_formula_weight         470.83
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.5562(3)
_cell_length_b                   14.3576(2)
_cell_length_c                   11.3646(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2864.62(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    58010
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.4850
_cell_measurement_theta_min      3.0780
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            66919
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.051
_diffrn_reflns_theta_max         67.051
_diffrn_reflns_theta_min         3.977
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00   1.00   1.00    1.00    --    0.00  77.00  60.00   31
  2  ω     45.00  87.00   1.00    1.00    --    0.00  57.00  30.00   42
  3  ω     21.00  67.00   1.00    1.00    --    0.00  77.00-180.00   46
  4  ω     44.00  89.00   1.00    1.00    --    0.00  38.00-180.00   45
  5  ω    -30.00  15.00   1.00    1.00    --    0.00  77.00-180.00   45
  6  ω    -23.00  89.00   1.00    1.00    --    0.00  57.00 -90.00  112
  7  ω    -20.00  18.00   1.00    1.00    --    0.00  57.00  30.00   38
  8  ω     27.00  85.00   1.00    1.00    --    0.00  38.00   0.00   58
  9  ω      8.00  66.00   1.00    1.00    --    0.00  77.00  60.00   58
 10  ω    -18.00  14.00   1.00    1.00    --    0.00  38.00-180.00   32
 11  ω    -20.00  68.00   1.00    1.00    --    0.00  57.00 120.00   88
 12  ω    -19.00  22.00   1.00    1.00    --    0.00  38.00   0.00   41
 13  ω     66.00 184.00   1.00    1.00    --   95.80  79.00-107.84  118
 14  ω    109.00 185.00   1.00    1.00    --   95.80  63.00-150.72   76
 15  ω    121.00 185.00   1.00    1.00    --   95.80  76.00 108.65   64
 16  ω     73.00  99.00   1.00    1.00    --   95.80  63.00-150.72   26
 17  ω     67.00  92.00   1.00    1.00    --   95.80  73.00 -28.25   25
 18  ω     65.00  90.00   1.00    1.00    --   95.80  76.00 108.65   25
 19  ω     65.00  91.00   1.00    1.00    --   95.80  76.00 -65.98   26
 20  ω     46.00 128.00   1.00    1.00    --   95.80 -82.00  30.00   82
 21  ω     13.00  39.00   1.00    1.00    --   95.80 -82.00 150.00   26
 22  ω    148.00 184.00   1.00    1.00    --   95.80  75.00  -9.59   36
 23  ω     42.00 128.00   1.00    1.00    --   95.80 -82.00-150.00   86
 24  ω     65.00 124.00   1.00    1.00    --   95.80  77.00 -90.00   59
 25  ω     65.00 100.00   1.00    1.00    --   95.80  77.00 120.00   35
 26  ω     63.00  89.00   1.00    1.00    --   95.80  82.00   0.00   26
 27  ω     92.00 118.00   1.00    1.00    --   95.80  82.00   0.00   26
 28  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-150.00   26
 29  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -60.00   26
 30  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  60.00   25
 31  ω     71.00  97.00   1.00    1.00    --   95.80  61.00  90.00   26
 32  ω      8.00 128.00   1.00    1.00    --   95.80 -82.00 120.00  120
 33  ω     66.00  92.00   1.00    1.00    --   95.80  75.00  -9.59   26
 34  ω     70.00 185.00   1.00    1.00    --   95.80  62.00 -50.73  115
 35  ω     26.00 124.00   1.00    1.00    --   95.80 -77.00 -30.00   98
 36  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 120.00   26
 37  ω     45.00 122.00   1.00    1.00    --   95.80 -82.00 -60.00   77
 38  ω     71.00 183.00   1.00    1.00    --   95.80  61.00  60.00  112
 39  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-180.00   25
 40  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -30.00   25
 41  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-120.00   25
 42  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-150.00   26
 43  ω    125.00 161.00   1.00    1.00    --   95.80  73.00-125.18   36
 44  ω     45.00  75.00   1.00    1.00    --   95.80 -82.00 150.00   30
 45  ω     96.00 126.00   1.00    1.00    --   95.80 -82.00 150.00   30
 46  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -90.00   26
 47  ω     71.00 185.00   1.00    1.00    --   95.80  61.00 -30.00  114
 48  ω    114.00 152.00   1.00    1.00    --   95.80  69.00  38.24   38
 49  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 50  ω     65.00  91.00   1.00    1.00    --   95.80  77.00   0.00   26
 51  ω     71.00 185.00   1.00    1.00    --   95.80  61.00  30.00  114
 52  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-120.00   26
 53  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  30.00   26
 54  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 150.00   26
 55  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 150.00   26
 56  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-180.00   25
 57  ω     78.00 145.00   1.00    1.00    --   95.80  45.00-120.00   67
 58  ω     67.00  93.00   1.00    1.00    --   95.80  73.00-125.18   26
 59  ω     67.00 169.00   1.00    1.00    --   95.80  73.00 175.19  102
 60  ω     68.00  94.00   1.00    1.00    --   95.80  69.00  38.24   26
 61  ω     70.00 178.00   1.00    1.00    --   95.80  64.00 157.26  108
 62  ω     69.00 160.00   1.00    1.00    --   95.80  65.00  96.68   91
 63  ω     74.00 167.00   1.00    1.00    --   95.80  48.00  84.97   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0357266000
_diffrn_orient_matrix_UB_12      0.0009259000
_diffrn_orient_matrix_UB_13      0.1237910000
_diffrn_orient_matrix_UB_21      0.0769483000
_diffrn_orient_matrix_UB_22      0.0300937000
_diffrn_orient_matrix_UB_23      0.0527135000
_diffrn_orient_matrix_UB_31      -0.0223946000
_diffrn_orient_matrix_UB_32      0.1030108000
_diffrn_orient_matrix_UB_33      -0.0164379000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.774
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5032
_reflns_number_total             5049
_reflns_odcompleteness_completeness 99.97
_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.
 
 _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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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         1.477
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(13)
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.1352
_refine_ls_restrained_S_all      1.151
_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)+39.0364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2897
_refine_ls_wR_factor_ref         0.2899
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(13)
 0.20(13)
2. 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
3. Restrained distances
 C22-C24
 1.52 with sigma of 0.01
 C19-C21
 1.52 with sigma of 0.01
 C19-C20
 1.52 with sigma of 0.01
 C16-C18
 1.52 with sigma of 0.01
 C11-C12
 1.52 with sigma of 0.01
 C13-C11
 1.52 with sigma of 0.01
4. Rigid bond restraints
 Si2, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, Si2, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C5) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C23) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C25) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O1) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C18) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C4) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
6.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C19(H19), C22(H22)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C15(H15A,H15B)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C10(H10A,H10B,
 H10C), C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C23(H23A,
 H23B,H23C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C14(H14A,H14B,H14C),
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C)
6.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
Si1 Si 0.41903(18) 0.6502(2) -0.0548(3) 0.0194(7) Uani 1 1 d . . . . .
Si2 Si 0.76191(19) 0.6934(3) 0.5825(3) 0.0350(10) Uani 1 1 d . U . . .
O1 O 0.5404(5) 0.5720(6) 0.4090(7) 0.0221(18) Uani 1 1 d . U . . .
O3 O 0.5033(5) 0.6533(7) 0.0104(7) 0.0252(19) Uani 1 1 d . . . . .
O2 O 0.4989(5) 0.8837(6) 0.1360(8) 0.031(2) Uani 1 1 d . U . . .
H2 H 0.468927 0.909921 0.091635 0.046 Uiso 1 1 calc GR . . . .
O4 O 0.7044(5) 0.7207(9) 0.4721(8) 0.043(3) Uani 1 1 d . U . . .
C5 C 0.5546(6) 0.6236(7) 0.3285(9) 0.013(2) Uani 1 1 d . U . . .
C2 C 0.5843(6) 0.7537(7) 0.1273(9) 0.013(2) Uani 1 1 d . U . . .
C6 C 0.5326(7) 0.5996(9) 0.2021(11) 0.024(3) Uani 1 1 d . . . . .
H6A H 0.573472 0.563964 0.166406 0.029 Uiso 1 1 calc R . . . .
H6B H 0.487413 0.560814 0.202988 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5955(6) 0.7116(7) 0.3447(9) 0.011(2) Uani 1 1 d . U . . .
C8 C 0.6517(7) 0.7123(9) 0.0581(12) 0.027(3) Uani 1 1 d . . . . .
H8A H 0.668881 0.656509 0.096246 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.692531 0.756732 0.055487 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.635628 0.697950 -0.020581 0.040 Uiso 1 1 calc GR . . . .
C1 C 0.5174(6) 0.6848(7) 0.1284(9) 0.012(2) Uani 1 1 d . . . . .
H1 H 0.471868 0.716425 0.158208 0.015 Uiso 1 1 calc R . . . .
C7 C 0.5591(6) 0.8434(8) 0.0689(9) 0.018(2) Uani 1 1 d . . . . .
H7A H 0.601541 0.886425 0.064369 0.022 Uiso 1 1 calc R . . . .
H7B H 0.541610 0.830631 -0.010473 0.022 Uiso 1 1 calc R . . . .
C15 C 0.6256(6) 0.7311(8) 0.4694(10) 0.016(2) Uani 1 1 d . U . . .
H15A H 0.612127 0.793988 0.492554 0.019 Uiso 1 1 calc R . . . .
H15B H 0.602295 0.688234 0.524671 0.019 Uiso 1 1 calc R . . . .
C3 C 0.6096(7) 0.7711(9) 0.2572(11) 0.023(3) Uani 1 1 d . . . . .
C20 C 0.7047(8) 0.8235(12) 0.7462(13) 0.045(4) Uani 1 1 d D . . . .
H20A H 0.667628 0.847916 0.692221 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.716236 0.869685 0.804620 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.684526 0.768948 0.783839 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.7220(8) 0.5969(9) 0.6717(11) 0.030(3) Uani 1 1 d D . . . .
H16 H 0.674265 0.621644 0.703859 0.036 Uiso 1 1 calc R . . . .
C25 C 0.6533(8) 0.8576(11) 0.2716(12) 0.036(3) Uani 1 1 d . U . . .
H25A H 0.689924 0.862800 0.209135 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.679350 0.856550 0.345880 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.619365 0.909947 0.269130 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.3511(9) 0.5765(11) 0.0301(11) 0.036(3) Uani 1 1 d . . . . .
H10A H 0.373743 0.516709 0.044816 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.305117 0.568462 -0.014467 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.339524 0.606203 0.103558 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.3655(7) 0.5838(11) -0.2730(11) 0.031(3) Uani 1 1 d D . . . .
H13A H 0.334492 0.535924 -0.238656 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.378239 0.566969 -0.352336 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.337846 0.641547 -0.273230 0.046 Uiso 1 1 calc GR . . . .
C19 C 0.7772(7) 0.7980(10) 0.6792(11) 0.036(3) Uani 1 1 d D . . . .
H19 H 0.816012 0.781394 0.737535 0.043 Uiso 1 1 calc R . . . .
C11 C 0.4384(6) 0.5951(11) -0.2011(11) 0.035(4) Uani 1 1 d D . . . .
C9 C 0.3803(8) 0.7706(9) -0.0715(13) 0.032(3) Uani 1 1 d . . . . .
H9A H 0.374349 0.798431 0.004711 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.331739 0.767934 -0.110228 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.414893 0.807285 -0.117684 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.7707(10) 0.5735(14) 0.7801(14) 0.054(5) Uani 1 1 d . . . . .
H17A H 0.823563 0.573112 0.758338 0.081 Uiso 1 1 calc GR . . . .
H17B H 0.756662 0.513205 0.809515 0.081 Uiso 1 1 calc GR . . . .
H17C H 0.762405 0.619456 0.840034 0.081 Uiso 1 1 calc GR . . . .
C23 C 0.9221(9) 0.6561(13) 0.5806(15) 0.052(4) Uani 1 1 d . U . . .
H23A H 0.923976 0.691996 0.651786 0.077 Uiso 1 1 calc GR . . . .
H23B H 0.968861 0.663883 0.537948 0.077 Uiso 1 1 calc GR . . . .
H23C H 0.915203 0.591506 0.599563 0.077 Uiso 1 1 calc GR . . . .
C21 C 0.8067(10) 0.8822(13) 0.6112(17) 0.064(6) Uani 1 1 d D . . . .
H21A H 0.858070 0.870804 0.586137 0.096 Uiso 1 1 calc GR . . . .
H21B H 0.805517 0.936189 0.661062 0.096 Uiso 1 1 calc GR . . . .
H21C H 0.775040 0.892727 0.543603 0.096 Uiso 1 1 calc GR . . . .
C18 C 0.6987(11) 0.5087(11) 0.6052(15) 0.055(5) Uani 1 1 d D U . . .
H18A H 0.660548 0.523864 0.547825 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.678622 0.463902 0.659673 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.742462 0.482921 0.566265 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.4930(10) 0.6564(14) -0.2726(16) 0.054(4) Uani 1 1 d . U . . .
H14A H 0.483351 0.720798 -0.255394 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.485279 0.645346 -0.355059 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.544671 0.641469 -0.252169 0.081 Uiso 1 1 calc GR . . . .
C12 C 0.4780(11) 0.5019(12) -0.1830(19) 0.065(5) Uani 1 1 d D U . . .
H12A H 0.523232 0.510820 -0.136857 0.097 Uiso 1 1 calc GR . . . .
H12B H 0.491551 0.476016 -0.258100 0.097 Uiso 1 1 calc GR . . . .
H12C H 0.444300 0.459983 -0.142817 0.097 Uiso 1 1 calc GR . . . .
C24 C 0.8523(11) 0.6380(15) 0.3874(13) 0.076(8) Uani 1 1 d D . . . .
H24A H 0.846882 0.572687 0.403652 0.114 Uiso 1 1 calc GR . . . .
H24B H 0.899457 0.648680 0.346953 0.114 Uiso 1 1 calc GR . . . .
H24C H 0.810664 0.658380 0.339020 0.114 Uiso 1 1 calc GR . . . .
C22 C 0.8519(8) 0.6913(11) 0.5007(11) 0.034(2) Uani 1 1 d D U . . .
H22 H 0.863127 0.756122 0.480049 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O3 1.655(8) . ?
Si1 C10 1.863(14) . ?
Si1 C11 1.872(13) . ?
Si1 C9 1.867(13) . ?
Si2 O4 1.657(9) . ?
Si2 C16 1.854(15) . ?
Si2 C19 1.881(15) . ?
Si2 C22 1.833(13) . ?
O1 C5 1.203(13) . ?
O3 C1 1.436(13) . ?
O2 C7 1.425(14) . ?
O4 C15 1.391(14) . ?
C5 C6 1.526(16) . ?
C5 C4 1.465(14) . ?
C2 C8 1.540(15) . ?
C2 C1 1.536(14) . ?
C2 C7 1.514(15) . ?
C2 C3 1.562(15) . ?
C6 C1 1.507(16) . ?
C4 C15 1.537(14) . ?
C4 C3 1.335(16) . ?
C3 C25 1.469(18) . ?
C20 C19 1.529(12) . ?
C16 C17 1.537(18) . ?
C16 C18 1.531(12) . ?
C13 C11 1.528(11) . ?
C19 C21 1.525(12) . ?
C11 C14 1.53(2) . ?
C11 C12 1.523(12) . ?
C23 C22 1.61(2) . ?
C24 C22 1.498(12) . ?

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
O3 Si1 C10 110.8(6) . . ?
O3 Si1 C11 104.3(5) . . ?
O3 Si1 C9 110.2(6) . . ?
C10 Si1 C11 109.6(6) . . ?
C10 Si1 C9 110.2(7) . . ?
C9 Si1 C11 111.5(7) . . ?
O4 Si2 C16 111.1(5) . . ?
O4 Si2 C19 109.9(6) . . ?
O4 Si2 C22 98.4(6) . . ?
C16 Si2 C19 109.3(5) . . ?
C22 Si2 C16 126.2(7) . . ?
C22 Si2 C19 100.7(6) . . ?
C1 O3 Si1 125.5(7) . . ?
C15 O4 Si2 130.4(8) . . ?
O1 C5 C6 121.6(10) . . ?
O1 C5 C4 122.5(10) . . ?
C4 C5 C6 115.9(9) . . ?
C8 C2 C3 109.0(9) . . ?
C1 C2 C8 110.0(9) . . ?
C1 C2 C3 108.2(9) . . ?
C7 C2 C8 109.2(9) . . ?
C7 C2 C1 109.1(8) . . ?
C7 C2 C3 111.2(9) . . ?
C1 C6 C5 112.7(10) . . ?
C5 C4 C15 116.2(9) . . ?
C3 C4 C5 123.3(10) . . ?
C3 C4 C15 120.4(10) . . ?
O3 C1 C2 109.1(8) . . ?
O3 C1 C6 107.1(9) . . ?
C6 C1 C2 113.1(9) . . ?
O2 C7 C2 109.1(9) . . ?
O4 C15 C4 110.0(9) . . ?
C4 C3 C2 123.3(10) . . ?
C4 C3 C25 123.7(11) . . ?
C25 C3 C2 112.9(10) . . ?
C17 C16 Si2 113.0(11) . . ?
C18 C16 Si2 116.6(10) . . ?
C18 C16 C17 111.3(13) . . ?
C20 C19 Si2 111.3(10) . . ?
C21 C19 Si2 112.7(11) . . ?
C21 C19 C20 110.2(13) . . ?
C13 C11 Si1 111.5(9) . . ?
C13 C11 C14 107.5(12) . . ?
C14 C11 Si1 110.0(10) . . ?
C12 C11 Si1 109.6(11) . . ?
C12 C11 C13 111.2(13) . . ?
C12 C11 C14 106.9(13) . . ?
C23 C22 Si2 112.2(10) . . ?
C24 C22 Si2 116.6(11) . . ?
C24 C22 C23 108.7(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 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.636
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(13)
2 0.20(13)

