# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_penicibilaenexray2_auto
_database_code_depnum_ccdc_archive 'CCDC 2097727'
loop_
_audit_author_name
_audit_author_address
'Kazuyuki Sugita'
;Hoshi University
Japan
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-07-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H42 O2 Si'
_chemical_formula_sum            'C23 H42 O2 Si'
_chemical_formula_weight         378.65
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.8123(9)
_cell_length_b                   10.6777(6)
_cell_length_c                   14.1023(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.002(5)
_cell_angle_gamma                90
_cell_volume                     2371.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9677
_cell_measurement_temperature    90
_cell_measurement_theta_max      75.8310
_cell_measurement_theta_min      4.9450
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.106a (Rigaku Oxford Diffraction, 2021)
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    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16809
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.097
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -50.00   0.50    3.00    --  -46.56  96.00 -29.00   54
  2  ω    -28.00  24.00   0.50    3.00    --  -46.56  96.00 -29.00  104
  3  ω    -22.00  70.00   0.50    3.00    --   46.56 -96.00-138.00  184
  4  ω   -103.00 -59.00   0.50    3.00    -- -102.00  96.00 -29.00   88
  5  ω   -141.00 -85.00   0.50    3.00    -- -102.00 -96.00-138.00  112
  6  ω     33.00 103.00   0.50    3.00    --  104.62 -96.00-138.00  140
  7  ω    -13.00  29.00   0.50    3.00    --  -46.56  19.00  60.00   84
  8  ω    -12.00  17.00   0.50    3.00    --  -46.56  19.00-150.00   58
  9  ω    -19.00  29.00   0.50    3.00    --  -46.56  19.00 -30.00   96
 10  ω    -14.00  11.00   0.50    3.00    --  -46.56  19.00 -60.00   50
 11  ω    -65.00 -33.00   0.50    3.00    -- -102.00  61.00-120.00   64
 12  ω    -67.00 -38.00   0.50    3.00    -- -102.00  61.00  90.00   58
 13  ω   -174.00 -90.00   0.50    3.00    -- -102.00 -77.00 -90.00  168
 14  ω    -66.00 -31.00   0.50    3.00    -- -102.00  61.00 -60.00   70
 15  ω    -70.00 -29.00   0.50    3.00    -- -102.00  61.00-180.00   82
 16  ω    -70.00 -29.00   0.50    3.00    -- -102.00  61.00   0.00   82
 17  ω    -62.00 -35.00   0.50    3.00    -- -102.00  61.00 150.00   54
 18  ω    -66.00 -38.00   0.50    3.00    -- -102.00  61.00 -90.00   56
 19  ω     38.00  73.00   0.50    3.00    --  104.62 -61.00  30.00   70
 20  ω     55.00  99.00   0.50    3.00    --  104.62 -94.00  60.00   88
 21  ω     41.00  71.00   0.50    3.00    --  104.62-125.00  60.00   60
 22  ω     41.00  66.00   0.50    3.00    --  104.62 -61.00 -90.00   50
 23  ω     37.00  75.00   0.50    3.00    --  104.62 -61.00  60.00   76
 24  ω    108.00 133.00   0.50    3.00    --  104.62  96.00 -29.00   50
;
_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      -0.0967535000
_diffrn_orient_matrix_UB_12      -0.0144248000
_diffrn_orient_matrix_UB_13      -0.0213588000
_diffrn_orient_matrix_UB_21      -0.0128898000
_diffrn_orient_matrix_UB_22      0.1345527000
_diffrn_orient_matrix_UB_23      0.0352775000
_diffrn_orient_matrix_UB_31      0.0066466000
_diffrn_orient_matrix_UB_32      0.0500078000
_diffrn_orient_matrix_UB_33      -0.1015790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.559
_reflns_Friedel_fraction_full    0.659
_reflns_Friedel_fraction_max     0.596
_reflns_number_gt                6524
_reflns_number_total             7770
_reflns_odcompleteness_completeness 100.00
_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 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.106a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2267 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7770
_refine_ls_number_restraints     638
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.060
_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)+(0.0560P)²+0.8152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1161
_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. Restrained distances
 C54-H54B
 1.2 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C31(H31), C4(H4), C27(H27), C1(H1), C28(H28), C34(H34), C3(H3), C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C32(H32A,H32B), C19(H19A,H19B), C2(H2A,H2B), C8(H8A,H8B),
 C48(H48A,H48B), C35(H35A,H35B), C30(H30A,H30B)
4.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C20(H20)
4.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C15(H15A,H15B,H15C), C41(H41A,H41B,H41C), C24(H24A,H24B,H24C), C39(H39A,
 H39B,H39C), C47(H47A,H47B,H47C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C),
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C17(H17A,H17B,H17C), C14(H14A,H14B,
 H14C), C43(H43A,H43B,H43C)
4.e Idealised tetrahedral OH refined as rotating group:
 O44(H44), O18(H18)
;
_atom_sites_solution_hydrogens   mixed
_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 0.19205(10) 0.33732(13) 0.15317(10) 0.0337(4) Uani 1 1 d . U . . .
Si1 Si 0.80826(10) 0.66979(13) 0.34733(10) 0.0353(4) Uani 1 1 d . U . . .
O44 O 0.5435(2) 0.4055(4) 0.1964(2) 0.0359(10) Uani 1 1 d . U . . .
H44 H 0.519370 0.458945 0.228440 0.054 Uiso 1 1 calc R U . . .
O36 O 0.7847(2) 0.5319(4) 0.3010(2) 0.0289(8) Uani 1 1 d . U . . .
O10 O 0.2157(2) 0.4758(4) 0.1997(2) 0.0306(9) Uani 1 1 d . U . . .
O18 O 0.4569(2) 0.6018(5) 0.3018(2) 0.0360(10) Uani 1 1 d . U . . .
H18 H 0.463674 0.634338 0.356141 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4212(3) 0.8172(6) 0.2640(3) 0.0290(12) Uani 1 1 d . U . . .
H6A H 0.389670 0.871791 0.216395 0.035 Uiso 1 1 calc R U . . .
H6B H 0.482552 0.832240 0.260272 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5980(3) 0.3270(6) 0.2599(3) 0.0282(12) Uani 1 1 d . U . . .
C22 C 0.4286(3) 0.9821(7) 0.3922(4) 0.0338(13) Uani 1 1 d . U . . .
C32 C 0.7002(3) 0.1701(6) 0.1368(4) 0.0256(11) Uani 1 1 d . U . . .
H32A H 0.716013 0.149497 0.072209 0.031 Uiso 1 1 calc R U . . .
H32B H 0.729353 0.109781 0.181789 0.031 Uiso 1 1 calc R U . . .
C31 C 0.6051(3) 0.1540(6) 0.1387(3) 0.0266(11) Uani 1 1 d . U . . .
H31 H 0.577460 0.214472 0.091488 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3071(3) 0.6493(6) 0.2502(3) 0.0246(11) Uani 1 1 d . U . . .
H4 H 0.273358 0.680007 0.191510 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7076(3) 0.5005(6) 0.2427(4) 0.0306(12) Uani 1 1 d . U . . .
H27 H 0.658378 0.547512 0.265115 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1694(3) 0.7098(6) 0.3191(3) 0.0294(12) Uani 1 1 d . U . . .
H19A H 0.148627 0.622335 0.317070 0.035 Uiso 1 1 calc R U . . .
H19B H 0.146205 0.751277 0.374014 0.035 Uiso 1 1 calc R U . . .
C53 C 0.2673(3) 0.7074(6) 0.3369(3) 0.0261(11) Uani 1 1 d . U . . .
C12 C 0.0979(4) 0.3709(7) 0.0639(4) 0.0378(14) Uani 1 1 d . U . . .
C33 C 0.7318(3) 0.3031(6) 0.1630(3) 0.0248(11) Uani 1 1 d . U . . .
C1 C 0.2927(3) 0.6103(6) 0.4158(3) 0.0273(11) Uani 1 1 d . U . . .
H1 H 0.354343 0.622764 0.435844 0.033 Uiso 1 1 calc R U . . .
C49 C 0.8659(3) 0.2318(7) 0.2681(4) 0.0328(13) Uani 1 1 d . U . . .
H49 H 0.856758 0.270938 0.326862 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4230(3) 0.6523(7) 0.1383(3) 0.0349(14) Uani 1 1 d . U . . .
H25A H 0.484349 0.661083 0.134694 0.052 Uiso 1 1 calc R U . . .
H25B H 0.392938 0.711087 0.093835 0.052 Uiso 1 1 calc R U . . .
H25C H 0.405706 0.566496 0.121327 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6928(3) 0.3588(6) 0.2510(3) 0.0250(11) Uani 1 1 d . U . . .
H28 H 0.726685 0.327997 0.309592 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2451(3) 0.6150(7) 0.5053(3) 0.0366(14) Uani 1 1 d . U . . .
H26A H 0.250969 0.698586 0.533818 0.055 Uiso 1 1 calc R U . . .
H26B H 0.268824 0.552458 0.551002 0.055 Uiso 1 1 calc R U . . .
H26C H 0.184848 0.596991 0.488548 0.055 Uiso 1 1 calc R U . . .
C34 C 0.7068(3) 0.4032(6) 0.0846(3) 0.0305(12) Uani 1 1 d . U . . .
H34 H 0.645218 0.391299 0.064129 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2835(4) 0.4824(7) 0.3633(4) 0.0343(13) Uani 1 1 d . U . . .
H2A H 0.328448 0.423977 0.388885 0.041 Uiso 1 1 calc R U . . .
H2B H 0.227567 0.444575 0.372211 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3001(3) 0.8383(6) 0.3635(4) 0.0262(11) Uani 1 1 d . U . . .
H8A H 0.282579 0.859751 0.427209 0.031 Uiso 1 1 calc R U . . .
H8B H 0.272619 0.899006 0.317502 0.031 Uiso 1 1 calc R U . . .
C48 C 0.8309(3) 0.2968(6) 0.1811(3) 0.0288(12) Uani 1 1 d . U . . .
H48A H 0.853183 0.255048 0.125731 0.035 Uiso 1 1 calc R U . . .
H48B H 0.852974 0.383654 0.183177 0.035 Uiso 1 1 calc R U . . .
C20 C 0.1339(3) 0.7759(7) 0.2283(4) 0.0328(13) Uani 1 1 d . U . . .
H20 H 0.142856 0.738575 0.168837 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2917(3) 0.5076(6) 0.2567(4) 0.0276(11) Uani 1 1 d . U . . .
H3 H 0.340954 0.460304 0.234750 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3972(3) 0.8537(6) 0.3651(3) 0.0270(11) Uani 1 1 d . U . . .
H7 H 0.424713 0.792545 0.411831 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0913(4) 0.8824(7) 0.2280(5) 0.0435(16) Uani 1 1 d . U . . .
C5 C 0.4013(3) 0.6808(6) 0.2394(3) 0.0267(11) Uani 1 1 d . U . . .
C35 C 0.7157(4) 0.5284(6) 0.1364(4) 0.0338(13) Uani 1 1 d . U . . .
H35A H 0.670619 0.586922 0.111397 0.041 Uiso 1 1 calc R U . . .
H35B H 0.771612 0.566618 0.127865 0.041 Uiso 1 1 calc R U . . .
C51 C 0.5767(3) 0.3543(6) 0.3620(3) 0.0318(13) Uani 1 1 d . U . . .
H51A H 0.590117 0.441877 0.377756 0.048 Uiso 1 1 calc R U . . .
H51B H 0.610274 0.299232 0.406294 0.048 Uiso 1 1 calc R U . . .
H51C H 0.516132 0.339264 0.367066 0.048 Uiso 1 1 calc R U . . .
C52 C 0.7550(4) 0.3952(7) -0.0048(3) 0.0362(14) Uani 1 1 d . U . . .
H52A H 0.812516 0.428265 0.009224 0.054 Uiso 1 1 calc R U . . .
H52B H 0.725135 0.444672 -0.055862 0.054 Uiso 1 1 calc R U . . .
H52C H 0.758033 0.307655 -0.024994 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5788(3) 0.1915(6) 0.2354(4) 0.0280(12) Uani 1 1 d . U . . .
H30A H 0.517141 0.176847 0.236778 0.034 Uiso 1 1 calc R U . . .
H30B H 0.608727 0.137371 0.284496 0.034 Uiso 1 1 calc R U . . .
C38 C 0.9008(4) 0.6396(7) 0.4356(4) 0.0395(14) Uani 1 1 d . U . . .
C15 C 0.1248(4) 0.4561(9) -0.0136(4) 0.0518(19) Uani 1 1 d . U . . .
H15A H 0.153216 0.530112 0.015186 0.078 Uiso 1 1 calc R U . . .
H15B H 0.074635 0.482147 -0.054582 0.078 Uiso 1 1 calc R U . . .
H15C H 0.163950 0.411142 -0.051734 0.078 Uiso 1 1 calc R U . . .
C41 C 0.8750(4) 0.5491(7) 0.5145(4) 0.0432(16) Uani 1 1 d . U . . .
H41A H 0.828208 0.586022 0.546246 0.065 Uiso 1 1 calc R U . . .
H41B H 0.923703 0.535403 0.561155 0.065 Uiso 1 1 calc R U . . .
H41C H 0.856701 0.468963 0.485714 0.065 Uiso 1 1 calc R U . . .
C24 C 0.5209(3) 0.9866(8) 0.4273(4) 0.0489(15) Uani 1 1 d . U . . .
H24A H 0.531293 0.931127 0.482398 0.073 Uiso 1 1 calc R U . . .
H24B H 0.536492 1.072577 0.445844 0.073 Uiso 1 1 calc R U . . .
H24C H 0.555195 0.959150 0.376500 0.073 Uiso 1 1 calc R U . . .
C39 C 0.9712(4) 0.5741(8) 0.3852(4) 0.0484(18) Uani 1 1 d . U . . .
H39A H 0.950134 0.493602 0.359451 0.073 Uiso 1 1 calc R U . . .
H39B H 1.020568 0.559773 0.430975 0.073 Uiso 1 1 calc R U . . .
H39C H 0.987741 0.627124 0.333253 0.073 Uiso 1 1 calc R U . . .
C45 C 0.5714(3) 0.0236(7) 0.1103(4) 0.0309(13) Uani 1 1 d . U . . .
C47 C 0.4834(4) 0.0162(8) 0.0702(4) 0.070(2) Uani 1 1 d . U . . .
H47A H 0.446242 0.051758 0.115361 0.104 Uiso 1 1 calc R U . . .
H47B H 0.468110 -0.071611 0.057869 0.104 Uiso 1 1 calc R U . . .
H47C H 0.476742 0.063442 0.010459 0.104 Uiso 1 1 calc R U . . .
C16 C 0.2836(4) 0.2767(8) 0.0949(5) 0.0625(19) Uani 1 1 d . U . . .
H16A H 0.303922 0.341243 0.053033 0.094 Uiso 1 1 calc R U . . .
H16B H 0.266272 0.202425 0.057201 0.094 Uiso 1 1 calc R U . . .
H16C H 0.329162 0.254108 0.143422 0.094 Uiso 1 1 calc R U . . .
C13 C 0.0283(4) 0.4363(9) 0.1146(4) 0.054(2) Uani 1 1 d . U . . .
H13A H 0.010623 0.382068 0.165271 0.081 Uiso 1 1 calc R U . . .
H13B H -0.020455 0.453463 0.068688 0.081 Uiso 1 1 calc R U . . .
H13C H 0.050341 0.515333 0.142168 0.081 Uiso 1 1 calc R U . . .
C50 C 0.9080(4) 0.1265(7) 0.2736(5) 0.0427(16) Uani 1 1 d . U . . .
C40 C 0.9356(4) 0.7585(8) 0.4810(4) 0.0592(19) Uani 1 1 d . U . . .
H40A H 0.952990 0.815180 0.431593 0.089 Uiso 1 1 calc R U . . .
H40B H 0.984799 0.738920 0.525705 0.089 Uiso 1 1 calc R U . . .
H40C H 0.891731 0.798999 0.515302 0.089 Uiso 1 1 calc R U . . .
C42 C 0.8364(5) 0.7799(9) 0.2569(5) 0.065(2) Uani 1 1 d . U . . .
H42A H 0.883297 0.745638 0.223878 0.097 Uiso 1 1 calc R U . . .
H42B H 0.853899 0.859529 0.287059 0.097 Uiso 1 1 calc R U . . .
H42C H 0.787155 0.793850 0.210915 0.097 Uiso 1 1 calc R U . . .
C23 C 0.3782(4) 1.0903(7) 0.3734(6) 0.073(2) Uani 1 1 d . U . . .
C54 C 0.6151(5) -0.0713(8) 0.1112(4) 0.0568(17) Uani 1 1 d D U . . .
C17 C 0.1610(5) 0.2247(8) 0.2478(4) 0.057(2) Uani 1 1 d . U . . .
H17A H 0.204163 0.226356 0.302053 0.086 Uiso 1 1 calc R U . . .
H17B H 0.156800 0.139782 0.221383 0.086 Uiso 1 1 calc R U . . .
H17C H 0.106034 0.249556 0.268898 0.086 Uiso 1 1 calc R U . . .
C14 C 0.0637(5) 0.2439(9) 0.0196(5) 0.072(2) Uani 1 1 d . U . . .
H14A H 0.109215 0.201262 -0.010572 0.107 Uiso 1 1 calc R U . . .
H14B H 0.016212 0.260547 -0.028106 0.107 Uiso 1 1 calc R U . . .
H14C H 0.044262 0.190535 0.069957 0.107 Uiso 1 1 calc R U . . .
C43 C 0.7139(4) 0.7343(9) 0.4038(5) 0.065(2) Uani 1 1 d . U . . .
H43A H 0.669687 0.758162 0.354010 0.097 Uiso 1 1 calc R U . . .
H43B H 0.731169 0.808109 0.442066 0.097 Uiso 1 1 calc R U . . .
H43C H 0.691575 0.670360 0.444809 0.097 Uiso 1 1 calc R U . . .
H21A H 0.062(3) 0.914(6) 0.164(4) 0.050(18) Uiso 1 1 d . . . . .
H50A H 0.918(3) 0.079(5) 0.219(3) 0.030(11) Uiso 1 1 d . . . . .
H23A H 0.402(2) 1.179(4) 0.389(3) 0.033(10) Uiso 1 1 d . . . . .
H50B H 0.928(4) 0.082(7) 0.333(4) 0.056(19) Uiso 1 1 d . . . . .
H21B H 0.080(4) 0.919(8) 0.296(4) 0.09(2) Uiso 1 1 d . . . . .
H54A H 0.584(4) -0.155(6) 0.075(4) 0.085(19) Uiso 1 1 d . . . . .
H23B H 0.3164(17) 1.085(3) 0.3654(18) 0.009(6) Uiso 1 1 d . . . . .
H54B H 0.653(3) -0.096(6) 0.186(2) 0.12(2) Uiso 1 1 d D . . . .


_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 1.647(4) . ?
Si2 C12 1.898(6) . ?
Si2 C16 1.843(7) . ?
Si2 C17 1.893(6) . ?
Si1 O36 1.640(4) . ?
Si1 C38 1.865(6) . ?
Si1 C42 1.818(8) . ?
Si1 C43 1.883(6) . ?
O44 H44 0.8400 . ?
O44 C29 1.453(6) . ?
O36 C27 1.449(6) . ?
O10 C3 1.427(6) . ?
O18 H18 0.8400 . ?
O18 C5 1.458(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.555(6) . ?
C6 C5 1.524(8) . ?
C29 C28 1.553(7) . ?
C29 C51 1.534(6) . ?
C29 C30 1.513(8) . ?
C22 C7 1.496(9) . ?
C22 C24 1.500(7) . ?
C22 C23 1.416(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.516(7) . ?
C32 C33 1.539(9) . ?
C31 H31 1.0000 . ?
C31 C30 1.513(7) . ?
C31 C45 1.532(9) . ?
C4 H4 1.0000 . ?
C4 C53 1.554(7) . ?
C4 C3 1.536(8) . ?
C4 C5 1.547(7) . ?
C27 H27 1.0000 . ?
C27 C28 1.537(9) . ?
C27 C35 1.545(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C53 1.545(7) . ?
C19 C20 1.527(7) . ?
C53 C1 1.547(8) . ?
C53 C8 1.526(9) . ?
C12 C15 1.511(9) . ?
C12 C13 1.532(10) . ?
C12 C14 1.569(10) . ?
C33 C28 1.553(7) . ?
C33 C34 1.564(8) . ?
C33 C48 1.566(6) . ?
C1 H1 1.0000 . ?
C1 C26 1.526(6) . ?
C1 C2 1.554(9) . ?
C49 H49 0.9500 . ?
C49 C48 1.476(8) . ?
C49 C50 1.305(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C5 1.526(6) . ?
C28 H28 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.524(9) . ?
C34 C52 1.531(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.544(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.544(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.322(10) . ?
C3 H3 1.0000 . ?
C7 H7 1.0000 . ?
C21 H21A 1.03(5) . ?
C21 H21B 1.06(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C38 C41 1.554(8) . ?
C38 C39 1.540(9) . ?
C38 C40 1.505(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C45 C47 1.458(8) . ?
C45 C54 1.225(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C50 H50A 0.94(5) . ?
C50 H50B 1.00(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C23 H23A 1.04(4) . ?
C23 H23B 0.98(3) . ?
C54 H54A 1.12(6) . ?
C54 H54B 1.1998(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Si2 C12 103.4(3) . . ?
O10 Si2 C16 109.5(3) . . ?
O10 Si2 C17 110.7(3) . . ?
C16 Si2 C12 111.8(3) . . ?
C16 Si2 C17 110.7(4) . . ?
C17 Si2 C12 110.6(3) . . ?
O36 Si1 C38 104.4(3) . . ?
O36 Si1 C42 111.2(3) . . ?
O36 Si1 C43 109.6(3) . . ?
C38 Si1 C43 112.7(3) . . ?
C42 Si1 C38 110.8(3) . . ?
C42 Si1 C43 108.2(4) . . ?
C29 O44 H44 109.5 . . ?
C27 O36 Si1 125.8(4) . . ?
C3 O10 Si2 126.1(4) . . ?
C5 O18 H18 109.5 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 112.7(5) . . ?
O44 C29 C28 110.4(4) . . ?
O44 C29 C51 107.6(4) . . ?
O44 C29 C30 108.3(4) . . ?
C51 C29 C28 109.1(4) . . ?
C30 C29 C28 111.5(5) . . ?
C30 C29 C51 109.9(5) . . ?
C7 C22 C24 113.9(6) . . ?
C23 C22 C7 122.1(5) . . ?
C23 C22 C24 123.4(6) . . ?
H32A C32 H32B 107.7 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C31 C32 C33 113.7(5) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C31 H31 106.9 . . ?
C32 C31 C45 114.9(5) . . ?
C30 C31 C32 109.7(4) . . ?
C30 C31 H31 106.9 . . ?
C30 C31 C45 111.1(5) . . ?
C45 C31 H31 106.9 . . ?
C53 C4 H4 107.2 . . ?
C3 C4 H4 107.2 . . ?
C3 C4 C53 105.6(5) . . ?
C3 C4 C5 112.3(5) . . ?
C5 C4 H4 107.2 . . ?
C5 C4 C53 116.8(4) . . ?
O36 C27 H27 110.1 . . ?
O36 C27 C28 108.1(5) . . ?
O36 C27 C35 111.6(4) . . ?
C28 C27 H27 110.1 . . ?
C28 C27 C35 106.9(5) . . ?
C35 C27 H27 110.1 . . ?
H19A C19 H19B 107.4 . . ?
C53 C19 H19A 108.3 . . ?
C53 C19 H19B 108.3 . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C20 C19 C53 115.7(4) . . ?
C19 C53 C4 110.3(4) . . ?
C19 C53 C1 108.8(4) . . ?
C1 C53 C4 101.5(4) . . ?
C8 C53 C4 114.0(4) . . ?
C8 C53 C19 109.8(5) . . ?
C8 C53 C1 112.1(4) . . ?
C15 C12 Si2 109.9(4) . . ?
C15 C12 C13 108.8(6) . . ?
C15 C12 C14 109.9(5) . . ?
C13 C12 Si2 109.3(4) . . ?
C13 C12 C14 110.1(6) . . ?
C14 C12 Si2 108.9(5) . . ?
C32 C33 C28 113.7(4) . . ?
C32 C33 C34 113.8(4) . . ?
C32 C33 C48 107.5(5) . . ?
C28 C33 C34 102.1(4) . . ?
C28 C33 C48 110.3(4) . . ?
C34 C33 C48 109.4(4) . . ?
C53 C1 H1 107.5 . . ?
C53 C1 C2 103.9(4) . . ?
C26 C1 C53 117.1(5) . . ?
C26 C1 H1 107.5 . . ?
C26 C1 C2 113.0(5) . . ?
C2 C1 H1 107.5 . . ?
C48 C49 H49 116.3 . . ?
C50 C49 H49 116.3 . . ?
C50 C49 C48 127.4(6) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 C25 H25A 109.5 . . ?
C5 C25 H25B 109.5 . . ?
C5 C25 H25C 109.5 . . ?
C29 C28 C33 115.8(4) . . ?
C29 C28 H28 108.2 . . ?
C27 C28 C29 112.0(5) . . ?
C27 C28 C33 104.0(5) . . ?
C27 C28 H28 108.2 . . ?
C33 C28 H28 108.2 . . ?
C1 C26 H26A 109.5 . . ?
C1 C26 H26B 109.5 . . ?
C1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 C34 H34 107.3 . . ?
C35 C34 C33 104.7(4) . . ?
C35 C34 H34 107.3 . . ?
C35 C34 C52 114.3(5) . . ?
C52 C34 C33 115.5(5) . . ?
C52 C34 H34 107.3 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 C1 107.3(5) . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C53 C8 H8A 108.6 . . ?
C53 C8 H8B 108.6 . . ?
C53 C8 C7 114.7(5) . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C33 C48 H48A 108.1 . . ?
C33 C48 H48B 108.1 . . ?
C49 C48 C33 116.9(4) . . ?
C49 C48 H48A 108.1 . . ?
C49 C48 H48B 108.1 . . ?
H48A C48 H48B 107.3 . . ?
C19 C20 H20 118.3 . . ?
C21 C20 C19 123.5(6) . . ?
C21 C20 H20 118.3 . . ?
O10 C3 C4 109.4(5) . . ?
O10 C3 C2 111.6(4) . . ?
O10 C3 H3 110.3 . . ?
C4 C3 C2 104.9(5) . . ?
C4 C3 H3 110.3 . . ?
C2 C3 H3 110.3 . . ?
C6 C7 H7 108.3 . . ?
C22 C7 C6 111.2(5) . . ?
C22 C7 C8 114.1(5) . . ?
C22 C7 H7 108.3 . . ?
C8 C7 C6 106.3(4) . . ?
C8 C7 H7 108.3 . . ?
C20 C21 H21A 118(4) . . ?
C20 C21 H21B 116(4) . . ?
H21A C21 H21B 125(5) . . ?
O18 C5 C6 108.3(4) . . ?
O18 C5 C4 110.4(4) . . ?
O18 C5 C25 106.0(4) . . ?
C6 C5 C4 111.5(5) . . ?
C6 C5 C25 110.2(5) . . ?
C25 C5 C4 110.2(4) . . ?
C27 C35 H35A 110.4 . . ?
C27 C35 H35B 110.4 . . ?
C34 C35 C27 106.5(5) . . ?
C34 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C29 C51 H51A 109.5 . . ?
C29 C51 H51B 109.5 . . ?
C29 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C34 C52 H52A 109.5 . . ?
C34 C52 H52B 109.5 . . ?
C34 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C29 C30 C31 113.2(5) . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
C41 C38 Si1 110.2(4) . . ?
C39 C38 Si1 109.1(4) . . ?
C39 C38 C41 107.1(6) . . ?
C40 C38 Si1 112.0(5) . . ?
C40 C38 C41 109.2(5) . . ?
C40 C38 C39 109.1(6) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C47 C45 C31 116.7(6) . . ?
C54 C45 C31 124.5(5) . . ?
C54 C45 C47 118.5(7) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C49 C50 H50A 122(3) . . ?
C49 C50 H50B 126(4) . . ?
H50A C50 H50B 111(5) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C22 C23 H23A 121(2) . . ?
C22 C23 H23B 121.4(17) . . ?
H23A C23 H23B 115(3) . . ?
C45 C54 H54A 115(3) . . ?
C45 C54 H54B 116(3) . . ?
H54A C54 H54B 113(4) . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
Si2 O10 C3 C4 156.0(4) . . . . ?
Si2 O10 C3 C2 -88.4(5) . . . . ?
Si1 O36 C27 C28 -155.6(4) . . . . ?
Si1 O36 C27 C35 87.1(6) . . . . ?
O44 C29 C28 C27 40.5(6) . . . . ?
O44 C29 C28 C33 -78.5(6) . . . . ?
O44 C29 C30 C31 67.6(6) . . . . ?
O36 Si1 C38 C41 -62.2(5) . . . . ?
O36 Si1 C38 C39 55.1(5) . . . . ?
O36 Si1 C38 C40 175.9(4) . . . . ?
O36 C27 C28 C29 138.4(4) . . . . ?
O36 C27 C28 C33 -95.8(5) . . . . ?
O36 C27 C35 C34 117.3(5) . . . . ?
O10 Si2 C12 C15 64.1(5) . . . . ?
O10 Si2 C12 C13 -55.1(5) . . . . ?
O10 Si2 C12 C14 -175.4(4) . . . . ?
C32 C31 C30 C29 61.3(6) . . . . ?
C32 C31 C45 C47 -153.4(5) . . . . ?
C32 C31 C45 C54 19.8(8) . . . . ?
C32 C33 C28 C29 -37.7(6) . . . . ?
C32 C33 C28 C27 -161.0(5) . . . . ?
C32 C33 C34 C35 160.8(5) . . . . ?
C32 C33 C34 C52 -72.5(6) . . . . ?
C32 C33 C48 C49 -70.8(6) . . . . ?
C31 C32 C33 C28 44.6(6) . . . . ?
C31 C32 C33 C34 -71.7(6) . . . . ?
C31 C32 C33 C48 167.0(4) . . . . ?
C4 C53 C1 C26 -163.6(5) . . . . ?
C4 C53 C1 C2 -38.3(5) . . . . ?
C4 C53 C8 C7 -44.9(6) . . . . ?
C19 C53 C1 C26 -47.3(7) . . . . ?
C19 C53 C1 C2 78.0(5) . . . . ?
C19 C53 C8 C7 -169.3(4) . . . . ?
C53 C4 C3 O10 94.4(5) . . . . ?
C53 C4 C3 C2 -25.5(6) . . . . ?
C53 C4 C5 O18 80.6(6) . . . . ?
C53 C4 C5 C6 -39.9(6) . . . . ?
C53 C4 C5 C25 -162.6(5) . . . . ?
C53 C19 C20 C21 -111.7(7) . . . . ?
C53 C1 C2 C3 23.6(5) . . . . ?
C53 C8 C7 C6 57.6(6) . . . . ?
C53 C8 C7 C22 -179.4(5) . . . . ?
C12 Si2 O10 C3 -166.6(4) . . . . ?
C33 C32 C31 C30 -55.7(6) . . . . ?
C33 C32 C31 C45 178.4(4) . . . . ?
C33 C34 C35 C27 -23.2(5) . . . . ?
C1 C53 C8 C7 69.7(5) . . . . ?
C1 C2 C3 O10 -117.3(5) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C28 C29 C30 C31 -54.1(6) . . . . ?
C28 C27 C35 C34 -0.7(6) . . . . ?
C28 C33 C34 C35 37.9(5) . . . . ?
C28 C33 C34 C52 164.6(5) . . . . ?
C28 C33 C48 C49 53.6(8) . . . . ?
C26 C1 C2 C3 151.6(5) . . . . ?
C34 C33 C28 C29 85.4(6) . . . . ?
C34 C33 C28 C27 -38.0(5) . . . . ?
C34 C33 C48 C49 165.2(5) . . . . ?
C8 C53 C1 C26 74.3(6) . . . . ?
C8 C53 C1 C2 -160.4(4) . . . . ?
C48 C33 C28 C29 -158.4(5) . . . . ?
C48 C33 C28 C27 78.2(6) . . . . ?
C48 C33 C34 C35 -79.0(5) . . . . ?
C48 C33 C34 C52 47.7(7) . . . . ?
C20 C19 C53 C4 -55.2(7) . . . . ?
C20 C19 C53 C1 -165.8(5) . . . . ?
C20 C19 C53 C8 71.2(6) . . . . ?
C3 C4 C53 C19 -75.3(6) . . . . ?
C3 C4 C53 C1 39.9(5) . . . . ?
C3 C4 C53 C8 160.6(5) . . . . ?
C3 C4 C5 O18 -41.6(6) . . . . ?
C3 C4 C5 C6 -162.1(4) . . . . ?
C3 C4 C5 C25 75.2(6) . . . . ?
C7 C6 C5 O18 -66.6(5) . . . . ?
C7 C6 C5 C4 55.1(6) . . . . ?
C7 C6 C5 C25 177.9(4) . . . . ?
C5 C6 C7 C22 172.0(5) . . . . ?
C5 C6 C7 C8 -63.2(6) . . . . ?
C5 C4 C53 C19 159.1(5) . . . . ?
C5 C4 C53 C1 -85.7(6) . . . . ?
C5 C4 C53 C8 35.0(7) . . . . ?
C5 C4 C3 O10 -137.3(4) . . . . ?
C5 C4 C3 C2 102.9(5) . . . . ?
C35 C27 C28 C29 -101.4(5) . . . . ?
C35 C27 C28 C33 24.4(6) . . . . ?
C51 C29 C28 C27 -77.4(6) . . . . ?
C51 C29 C28 C33 163.5(5) . . . . ?
C51 C29 C30 C31 -175.1(4) . . . . ?
C52 C34 C35 C27 -150.6(5) . . . . ?
C30 C29 C28 C27 161.0(4) . . . . ?
C30 C29 C28 C33 42.0(6) . . . . ?
C30 C31 C45 C47 81.4(6) . . . . ?
C30 C31 C45 C54 -105.4(7) . . . . ?
C38 Si1 O36 C27 167.0(4) . . . . ?
C24 C22 C7 C6 -80.3(6) . . . . ?
C24 C22 C7 C8 159.4(4) . . . . ?
C45 C31 C30 C29 -170.7(5) . . . . ?
C16 Si2 O10 C3 -47.3(5) . . . . ?
C16 Si2 C12 C15 -53.6(6) . . . . ?
C16 Si2 C12 C13 -172.8(5) . . . . ?
C16 Si2 C12 C14 66.9(6) . . . . ?
C50 C49 C48 C33 112.3(7) . . . . ?
C42 Si1 O36 C27 -73.5(5) . . . . ?
C42 Si1 C38 C41 178.0(5) . . . . ?
C42 Si1 C38 C39 -64.7(6) . . . . ?
C42 Si1 C38 C40 56.1(6) . . . . ?
C23 C22 C7 C6 91.4(7) . . . . ?
C23 C22 C7 C8 -28.9(8) . . . . ?
C17 Si2 O10 C3 75.0(5) . . . . ?
C17 Si2 C12 C15 -177.3(5) . . . . ?
C17 Si2 C12 C13 63.4(6) . . . . ?
C17 Si2 C12 C14 -56.9(6) . . . . ?
C43 Si1 O36 C27 46.1(5) . . . . ?
C43 Si1 C38 C41 56.7(6) . . . . ?
C43 Si1 C38 C39 173.9(5) . . . . ?
C43 Si1 C38 C40 -65.2(6) . . . . ?

_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 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.880
