#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:40:56 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569056
loop_
_publ_author_name
'Hsueh, Fang-Che'
'Rajeshkumar, Thayalan'
'Maron, Laurent'
'Scopelliti, Rosario'
'Sienkiewicz, Andrzej'
'Mazzanti, Marinella'
_publ_section_title
;
 Isolation and redox reactivity of cerium complexes in four redox states.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6011
_journal_page_last               6021
_journal_paper_doi               10.1039/d3sc01478a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C48 H69 Cl3 O6 Si3'
_chemical_formula_sum            'C48 H69 Cl3 O6 Si3'
_chemical_formula_weight         932.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-01-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-01 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                112.760(4)
_cell_angle_beta                 91.008(3)
_cell_angle_gamma                93.713(3)
_cell_formula_units_Z            2
_cell_length_a                   13.7393(4)
_cell_length_b                   13.7546(5)
_cell_length_c                   14.7849(6)
_cell_measurement_reflns_used    11627
_cell_measurement_temperature    140.00(11)
_cell_measurement_theta_max      72.4870
_cell_measurement_theta_min      3.1680
_cell_volume                     2568.30(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -84.00   1.00    7.50    --  -43.13-139.00 -86.00   31
  2  ω    -52.00 -25.00   1.00    7.50    --  -43.13 131.00 159.00   27
  3  ω    -80.00 -55.00   1.00    7.50    --  -43.13 139.00 -25.00   25
  4  ω     46.00  73.00   1.00    7.50    --   43.13-131.00  88.00   27
  5  ω     58.00  97.00   1.00    7.50    --   43.13-139.00 -86.00   39
  6  ω     71.00  97.00   1.00   30.00    --  103.80-131.00  88.00   26
  7  ω    108.00 133.00   1.00   30.00    --  103.80 139.00 -25.00   25
  8  ω     36.00 121.00   1.00   30.00    --  103.80-139.00 -86.00   85
  9  ω    111.00 136.00   1.00   30.00    --  103.80 131.00 159.00   25
 10  ω   -115.00 -15.00   1.00    7.50    --  -43.13 -57.00-180.00  100
 11  ω   -116.00 -19.00   1.00    7.50    --  -43.13 -37.00 -90.00   97
 12  ω    -21.00  74.00   1.00    7.50    --   43.13 -77.00  60.00   95
 13  ω    104.00 150.00   1.00   30.00    --  103.80 111.00  30.00   46
 14  ω     50.00 107.00   1.00   30.00    --  103.80-111.00  90.00   57
 15  ω     44.00  70.00   1.00   30.00    --  103.80-111.00   0.00   26
 16  ω    121.00 176.00   1.00   30.00    --  103.80 111.00-120.00   55
 17  ω     45.00 108.00   1.00   30.00    --  103.80-111.00-180.00   63
 18  ω     89.00 117.00   1.00   30.00    --  103.80 178.00 -90.00   28
 19  ω     77.00 177.00   1.00   30.00    --  103.80  30.00-180.00  100
 20  ω    105.00 136.00   1.00   30.00    --  103.80 -77.00-120.00   31
 21  ω     35.00 104.00   1.00   30.00    --  103.80-111.00 -30.00   69
 22  ω     83.00 108.00   1.00   30.00    --  103.80-111.00   0.00   25
 23  ω     31.00  81.00   1.00   30.00    --  103.80 -77.00-120.00   50
 24  ω     29.00 128.00   1.00   30.00    --  103.80 -30.00 -60.00   99
 25  ω     99.00 147.00   1.00   30.00    --  103.80  45.00-150.00   48
 26  ω    104.00 135.00   1.00   30.00    --  103.80  77.00 -60.00   31
 27  ω     85.00 176.00   1.00   30.00    --  103.80  61.00  90.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0632689000
_diffrn_orient_matrix_UB_12      -0.0938719000
_diffrn_orient_matrix_UB_13      -0.0754589000
_diffrn_orient_matrix_UB_21      0.0929334000
_diffrn_orient_matrix_UB_22      -0.0546329000
_diffrn_orient_matrix_UB_23      -0.0421552000
_diffrn_orient_matrix_UB_31      -0.0036562000
_diffrn_orient_matrix_UB_32      -0.0551880000
_diffrn_orient_matrix_UB_33      0.0729709000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23460
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.784
_diffrn_reflns_theta_min         3.227
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²+0.6680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8126
_reflns_number_total             9934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01478a2.cif
_cod_data_source_block           ah348
_cod_depositor_comments
'Adding full bibliography for 1569056--1569065.cif.'
_cod_original_cell_volume        2568.28(17)
_cod_database_code               1569056
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C48 H69 O6 Si3 Cl3'
_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.
;
_shelx_estimated_absorpt_t_max   0.850
_shelx_estimated_absorpt_t_min   0.659
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C22(H22),
 C23(H23), C24(H24), C25(H25), C36(H36), C37(H37), C38(H38), C39(H39)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_olex2_date_sample_data_collection 2022-03-03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.747
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl 0.33478(4) 0.86764(4) 0.86794(3) 0.03570(11) Uani 1 1 d . . . . .
Cl2 Cl 0.32665(4) 0.68192(5) 0.24390(3) 0.04168(13) Uani 1 1 d . . . . .
Cl3 Cl 0.21966(4) 0.47957(4) 0.97859(4) 0.04142(12) Uani 1 1 d . . . . .
Si1 Si 0.27605(4) 0.97630(4) 0.82222(3) 0.02619(11) Uani 1 1 d . . . . .
Si2 Si 0.29293(3) 0.71850(4) 0.38966(3) 0.02326(10) Uani 1 1 d . . . . .
Si3 Si 0.21590(4) 0.54712(4) 0.87446(3) 0.02571(11) Uani 1 1 d . . . . .
O1 O 0.27775(10) 1.08857(10) 0.91359(9) 0.0328(3) Uani 1 1 d . . . . .
O2 O 0.33788(10) 0.99034(10) 0.73612(9) 0.0308(3) Uani 1 1 d . . . . .
O3 O 0.27246(10) 0.84109(10) 0.43850(10) 0.0315(3) Uani 1 1 d . . . . .
O4 O 0.19690(9) 0.64711(10) 0.39107(9) 0.0268(3) Uani 1 1 d . . . . .
O5 O 0.32046(9) 0.60745(10) 0.87741(9) 0.0290(3) Uani 1 1 d . . . . .
O6 O 0.13110(10) 0.62715(10) 0.90129(9) 0.0298(3) Uani 1 1 d . . . . .
C1 C 0.17913(12) 0.73572(13) 0.67777(11) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.25912(13) 0.74406(13) 0.62395(11) 0.0219(3) Uani 1 1 d . . . . .
H2 H 0.272326 0.806690 0.612150 0.026 Uiso 1 1 calc R U . . .
C3 C 0.31984(12) 0.66197(13) 0.58730(11) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.29871(12) 0.56943(13) 0.60379(12) 0.0224(3) Uani 1 1 d . . . . .
H4 H 0.340034 0.513050 0.579045 0.027 Uiso 1 1 calc R U . . .
C5 C 0.21768(12) 0.55861(13) 0.65614(11) 0.0218(3) Uani 1 1 d . . . . .
C6 C 0.15877(12) 0.64251(13) 0.69355(12) 0.0218(3) Uani 1 1 d . . . . .
H6 H 0.104199 0.636545 0.730160 0.026 Uiso 1 1 calc R U . . .
C7 C 0.11333(13) 0.82333(13) 0.71454(12) 0.0224(3) Uani 1 1 d . . . . .
C8 C 0.01395(14) 0.79936(15) 0.68763(13) 0.0286(4) Uani 1 1 d . . . . .
H8 H -0.009237 0.728402 0.648945 0.034 Uiso 1 1 calc R U . . .
C9 C -0.05128(14) 0.87718(16) 0.71635(14) 0.0328(4) Uani 1 1 d . . . . .
H9 H -0.118696 0.859528 0.697771 0.039 Uiso 1 1 calc R U . . .
C10 C -0.01803(15) 0.98052(16) 0.77207(14) 0.0347(4) Uani 1 1 d . . . . .
H10 H -0.062410 1.034351 0.791455 0.042 Uiso 1 1 calc R U . . .
C11 C 0.07993(15) 1.00551(14) 0.79960(13) 0.0315(4) Uani 1 1 d . . . . .
H11 H 0.101969 1.076938 0.837914 0.038 Uiso 1 1 calc R U . . .
C12 C 0.14793(13) 0.92824(13) 0.77252(12) 0.0245(3) Uani 1 1 d . . . . .
C13 C 0.26825(18) 1.12928(16) 1.01875(14) 0.0406(5) Uani 1 1 d . . . . .
C14 C 0.3653(2) 1.1247(2) 1.06635(19) 0.0586(7) Uani 1 1 d . . . . .
H14A H 0.380034 1.050808 1.046962 0.088 Uiso 1 1 calc R U . . .
H14B H 0.362010 1.157724 1.137918 0.088 Uiso 1 1 calc R U . . .
H14C H 0.416760 1.162762 1.045003 0.088 Uiso 1 1 calc R U . . .
C15 C 0.1869(2) 1.06476(19) 1.04428(17) 0.0519(6) Uani 1 1 d . . . . .
H15A H 0.125722 1.066732 1.010229 0.078 Uiso 1 1 calc R U . . .
H15B H 0.179045 1.094703 1.115350 0.078 Uiso 1 1 calc R U . . .
H15C H 0.203799 0.991363 1.023685 0.078 Uiso 1 1 calc R U . . .
C16 C 0.2426(2) 1.24226(18) 1.04584(18) 0.0538(6) Uani 1 1 d . . . . .
H16A H 0.294265 1.281356 1.025942 0.081 Uiso 1 1 calc R U . . .
H16B H 0.236223 1.275970 1.116996 0.081 Uiso 1 1 calc R U . . .
H16C H 0.180616 1.242563 1.012110 0.081 Uiso 1 1 calc R U . . .
C17 C 0.42895(15) 1.05074(17) 0.73601(15) 0.0370(4) Uani 1 1 d . . . . .
C18 C 0.4075(2) 1.16633(18) 0.76933(19) 0.0541(6) Uani 1 1 d . . . . .
H18A H 0.359411 1.173963 0.723272 0.081 Uiso 1 1 calc R U . . .
H18B H 0.467899 1.209223 0.771110 0.081 Uiso 1 1 calc R U . . .
H18C H 0.381517 1.190223 0.835051 0.081 Uiso 1 1 calc R U . . .
C19 C 0.45860(18) 1.0083(2) 0.63054(17) 0.0490(6) Uani 1 1 d . . . . .
H19A H 0.471729 0.933775 0.610288 0.073 Uiso 1 1 calc R U . . .
H19B H 0.517624 1.049056 0.624743 0.073 Uiso 1 1 calc R U . . .
H19C H 0.405669 1.014442 0.588235 0.073 Uiso 1 1 calc R U . . .
C20 C 0.5054(2) 1.0370(3) 0.8036(2) 0.0625(7) Uani 1 1 d . . . . .
H20A H 0.481352 1.059126 0.870010 0.094 Uiso 1 1 calc R U . . .
H20B H 0.565267 1.080345 0.804682 0.094 Uiso 1 1 calc R U . . .
H20C H 0.519428 0.962432 0.779902 0.094 Uiso 1 1 calc R U . . .
C21 C 0.40889(13) 0.67576(13) 0.53583(12) 0.0232(3) Uani 1 1 d . . . . .
C22 C 0.49913(14) 0.66636(16) 0.57504(14) 0.0314(4) Uani 1 1 d . . . . .
H22 H 0.501146 0.645377 0.629128 0.038 Uiso 1 1 calc R U . . .
C23 C 0.58608(14) 0.68690(17) 0.53701(15) 0.0339(4) Uani 1 1 d . . . . .
H23 H 0.646745 0.681560 0.565918 0.041 Uiso 1 1 calc R U . . .
C24 C 0.58406(14) 0.71510(16) 0.45707(15) 0.0329(4) Uani 1 1 d . . . . .
H24 H 0.643229 0.729777 0.430836 0.040 Uiso 1 1 calc R U . . .
C25 C 0.49520(14) 0.72180(15) 0.41550(14) 0.0293(4) Uani 1 1 d . . . . .
H25 H 0.494399 0.739791 0.359610 0.035 Uiso 1 1 calc R U . . .
C26 C 0.40620(13) 0.70295(13) 0.45300(12) 0.0235(3) Uani 1 1 d . . . . .
C27 C 0.19609(15) 0.90393(16) 0.42655(15) 0.0340(4) Uani 1 1 d . . . . .
C28 C 0.12161(19) 0.8392(2) 0.3455(2) 0.0534(6) Uani 1 1 d . . . . .
H28A H 0.154326 0.808479 0.283481 0.080 Uiso 1 1 calc R U . . .
H28B H 0.072387 0.884817 0.338897 0.080 Uiso 1 1 calc R U . . .
H28C H 0.089888 0.782406 0.361582 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1499(2) 0.9494(3) 0.5241(2) 0.0732(10) Uani 1 1 d . . . . .
H29A H 0.114222 0.892436 0.537081 0.110 Uiso 1 1 calc R U . . .
H29B H 0.104598 1.001067 0.522896 0.110 Uiso 1 1 calc R U . . .
H29C H 0.200838 0.984252 0.575969 0.110 Uiso 1 1 calc R U . . .
C30 C 0.2477(2) 0.9900(2) 0.4010(3) 0.0651(8) Uani 1 1 d . . . . .
H30A H 0.296830 1.030604 0.453078 0.098 Uiso 1 1 calc R U . . .
H30B H 0.200000 1.037236 0.394635 0.098 Uiso 1 1 calc R U . . .
H30C H 0.279692 0.957922 0.338724 0.098 Uiso 1 1 calc R U . . .
C31 C 0.15637(15) 0.53901(14) 0.34473(13) 0.0313(4) Uani 1 1 d . . . . .
C32 C 0.08369(16) 0.52627(17) 0.41653(16) 0.0390(5) Uani 1 1 d . . . . .
H32A H 0.118266 0.537332 0.478682 0.058 Uiso 1 1 calc R U . . .
H32B H 0.050901 0.454856 0.388905 0.058 Uiso 1 1 calc R U . . .
H32C H 0.035078 0.578409 0.428251 0.058 Uiso 1 1 calc R U . . .
C33 C 0.23724(18) 0.46433(16) 0.32931(16) 0.0434(5) Uani 1 1 d . . . . .
H33A H 0.282832 0.474405 0.282877 0.065 Uiso 1 1 calc R U . . .
H33B H 0.208719 0.391073 0.302936 0.065 Uiso 1 1 calc R U . . .
H33C H 0.272225 0.479439 0.392189 0.065 Uiso 1 1 calc R U . . .
C34 C 0.10446(19) 0.5241(2) 0.24794(16) 0.0482(5) Uani 1 1 d . . . . .
H34A H 0.055528 0.575985 0.259977 0.072 Uiso 1 1 calc R U . . .
H34B H 0.072254 0.452548 0.218260 0.072 Uiso 1 1 calc R U . . .
H34C H 0.152191 0.534303 0.203281 0.072 Uiso 1 1 calc R U . . .
C35 C 0.19041(12) 0.45441(13) 0.66331(13) 0.0235(3) Uani 1 1 d . . . . .
C36 C 0.16918(13) 0.36809(14) 0.57467(14) 0.0289(4) Uani 1 1 d . . . . .
H36 H 0.174174 0.377824 0.514664 0.035 Uiso 1 1 calc R U . . .
C37 C 0.14093(15) 0.26837(14) 0.57233(15) 0.0351(4) Uani 1 1 d . . . . .
H37 H 0.126107 0.210763 0.511325 0.042 Uiso 1 1 calc R U . . .
C38 C 0.13451(16) 0.25343(15) 0.65918(17) 0.0377(4) Uani 1 1 d . . . . .
H38 H 0.116022 0.185242 0.658157 0.045 Uiso 1 1 calc R U . . .
C39 C 0.15500(15) 0.33777(15) 0.74744(15) 0.0342(4) Uani 1 1 d . . . . .
H39 H 0.150106 0.326555 0.806741 0.041 Uiso 1 1 calc R U . . .
C40 C 0.18296(13) 0.43995(14) 0.75226(13) 0.0269(4) Uani 1 1 d . . . . .
C41 C 0.42035(15) 0.57890(17) 0.87707(14) 0.0342(4) Uani 1 1 d . . . . .
C42 C 0.46128(18) 0.6298(2) 0.98187(16) 0.0509(6) Uani 1 1 d . . . . .
H42A H 0.454778 0.706173 1.006926 0.076 Uiso 1 1 calc R U . . .
H42B H 0.530406 0.616804 0.984028 0.076 Uiso 1 1 calc R U . . .
H42C H 0.425188 0.599491 1.022591 0.076 Uiso 1 1 calc R U . . .
C43 C 0.47359(17) 0.6225(2) 0.81072(18) 0.0478(5) Uani 1 1 d . . . . .
H43A H 0.445673 0.587141 0.743469 0.072 Uiso 1 1 calc R U . . .
H43B H 0.542921 0.609998 0.811960 0.072 Uiso 1 1 calc R U . . .
H43C H 0.466712 0.698665 0.833662 0.072 Uiso 1 1 calc R U . . .
C44 C 0.42480(19) 0.4588(2) 0.8357(2) 0.0526(6) Uani 1 1 d . . . . .
H44A H 0.389374 0.429566 0.877639 0.079 Uiso 1 1 calc R U . . .
H44B H 0.493085 0.441733 0.833935 0.079 Uiso 1 1 calc R U . . .
H44C H 0.394783 0.428051 0.769070 0.079 Uiso 1 1 calc R U . . .
C45 C 0.10798(15) 0.71612(15) 0.98868(13) 0.0312(4) Uani 1 1 d . . . . .
C46 C 0.19956(16) 0.77013(17) 1.05074(14) 0.0379(4) Uani 1 1 d . . . . .
H46A H 0.229407 0.720936 1.074292 0.057 Uiso 1 1 calc R U . . .
H46B H 0.182842 0.832481 1.106989 0.057 Uiso 1 1 calc R U . . .
H46C H 0.245778 0.791948 1.011138 0.057 Uiso 1 1 calc R U . . .
C47 C 0.05987(16) 0.79021(16) 0.95031(15) 0.0373(4) Uani 1 1 d . . . . .
H47A H 0.106310 0.814020 0.912189 0.056 Uiso 1 1 calc R U . . .
H47B H 0.040074 0.851557 1.005758 0.056 Uiso 1 1 calc R U . . .
H47C H 0.002255 0.752735 0.908279 0.056 Uiso 1 1 calc R U . . .
C48 C 0.03613(19) 0.67465(19) 1.04504(17) 0.0472(5) Uani 1 1 d . . . . .
H48A H -0.018959 0.633638 1.000821 0.071 Uiso 1 1 calc R U . . .
H48B H 0.012133 0.734302 1.099297 0.071 Uiso 1 1 calc R U . . .
H48C H 0.068957 0.629313 1.071290 0.071 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0716
1 2 0 0.0697
1 -1 -2 0.0311
1 -1 1 0.0359
9 -1 -1 0.0558
0 -7 9 0.0508
4 -4 8 0.0377
-5 5 4 0.0377
-5 6 2 0.0370
-6 6 -5 0.0278
-5 2 -8 0.0325
-4 -7 5 0.0682
7 -6 3 0.0355
2 -7 8 0.0421
1 -1 9 0.0325
0 -1 -8 0.0309
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
O1 Si1 Cl1 109.28(6) . . ?
O1 Si1 C12 110.42(8) . . ?
O2 Si1 Cl1 110.64(6) . . ?
O2 Si1 O1 109.10(7) . . ?
O2 Si1 C12 107.96(7) . . ?
C12 Si1 Cl1 109.43(6) . . ?
O3 Si2 Cl2 108.59(5) . . ?
O3 Si2 C26 106.73(7) . . ?
O4 Si2 Cl2 108.21(5) . . ?
O4 Si2 O3 109.75(7) . . ?
O4 Si2 C26 117.19(7) . . ?
C26 Si2 Cl2 106.07(6) . . ?
O5 Si3 Cl3 108.56(5) . . ?
O5 Si3 O6 111.40(7) . . ?
O5 Si3 C40 112.45(7) . . ?
O6 Si3 Cl3 107.91(5) . . ?
O6 Si3 C40 108.14(8) . . ?
C40 Si3 Cl3 108.25(6) . . ?
C13 O1 Si1 138.95(12) . . ?
C17 O2 Si1 133.12(12) . . ?
C27 O3 Si2 134.85(13) . . ?
C31 O4 Si2 139.52(12) . . ?
C41 O5 Si3 133.98(12) . . ?
C45 O6 Si3 134.61(12) . . ?
C2 C1 C6 119.47(15) . . ?
C2 C1 C7 120.21(14) . . ?
C6 C1 C7 120.26(14) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.83(15) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 119.05(15) . . ?
C2 C3 C21 119.75(15) . . ?
C4 C3 C21 121.13(15) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.07(15) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C35 119.91(14) . . ?
C6 C5 C4 118.90(15) . . ?
C6 C5 C35 120.96(15) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.66(15) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C1 117.78(15) . . ?
C8 C7 C12 119.63(15) . . ?
C12 C7 C1 122.57(16) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.15(18) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.74(19) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.84(17) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.85(18) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 Si1 126.66(13) . . ?
C11 C12 Si1 115.53(14) . . ?
C11 C12 C7 117.77(17) . . ?
O1 C13 C14 108.28(19) . . ?
O1 C13 C15 109.96(17) . . ?
O1 C13 C16 104.65(17) . . ?
C14 C13 C15 111.4(2) . . ?
C14 C13 C16 111.5(2) . . ?
C16 C13 C15 110.8(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C18 107.61(18) . . ?
O2 C17 C19 105.46(17) . . ?
O2 C17 C20 110.57(17) . . ?
C19 C17 C18 110.63(18) . . ?
C20 C17 C18 110.7(2) . . ?
C20 C17 C19 111.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C3 117.78(15) . . ?
C22 C21 C26 118.93(16) . . ?
C26 C21 C3 123.21(15) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.63(17) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.73(18) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.39(17) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.22(16) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 Si2 125.30(13) . . ?
C25 C26 Si2 116.65(13) . . ?
C25 C26 C21 118.04(16) . . ?
O3 C27 C28 112.12(17) . . ?
O3 C27 C29 106.34(17) . . ?
O3 C27 C30 105.54(17) . . ?
C28 C27 C30 109.9(2) . . ?
C29 C27 C28 111.5(2) . . ?
C29 C27 C30 111.3(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C32 104.50(15) . . ?
O4 C31 C33 109.76(16) . . ?
O4 C31 C34 108.74(16) . . ?
C32 C31 C33 111.37(17) . . ?
C32 C31 C34 110.67(18) . . ?
C34 C31 C33 111.53(18) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C5 116.33(15) . . ?
C36 C35 C40 119.27(16) . . ?
C40 C35 C5 124.39(15) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.43(17) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.59(18) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.81(18) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.94(18) . . ?
C40 C39 H39 119.0 . . ?
C35 C40 Si3 123.15(13) . . ?
C39 C40 Si3 118.76(14) . . ?
C39 C40 C35 117.96(17) . . ?
O5 C41 C42 106.97(17) . . ?
O5 C41 C43 106.28(16) . . ?
O5 C41 C44 111.20(17) . . ?
C42 C41 C44 111.62(19) . . ?
C43 C41 C42 111.79(19) . . ?
C43 C41 C44 108.86(19) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 C46 110.83(15) . . ?
O6 C45 C47 104.90(14) . . ?
O6 C45 C48 107.81(16) . . ?
C46 C45 C47 110.91(17) . . ?
C46 C45 C48 111.57(17) . . ?
C48 C45 C47 110.57(17) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
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
Cl1 Si1 2.0641(6) . ?
Cl2 Si2 2.0829(6) . ?
Cl3 Si3 2.0848(6) . ?
Si1 O1 1.6094(13) . ?
Si1 O2 1.6083(13) . ?
Si1 C12 1.8718(19) . ?
Si2 O3 1.6032(13) . ?
Si2 O4 1.5983(13) . ?
Si2 C26 1.8684(18) . ?
Si3 O5 1.6030(14) . ?
Si3 O6 1.6034(13) . ?
Si3 C40 1.8618(19) . ?
O1 C13 1.446(2) . ?
O2 C17 1.457(2) . ?
O3 C27 1.452(2) . ?
O4 C31 1.443(2) . ?
O5 C41 1.451(2) . ?
O6 C45 1.452(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.401(2) . ?
C1 C7 1.489(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C3 C4 1.399(2) . ?
C3 C21 1.492(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(2) . ?
C5 C6 1.391(2) . ?
C5 C35 1.502(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C7 C12 1.408(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(2) . ?
C13 C14 1.513(4) . ?
C13 C15 1.524(3) . ?
C13 C16 1.515(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(3) . ?
C17 C19 1.512(3) . ?
C17 C20 1.508(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.394(3) . ?
C21 C26 1.413(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(2) . ?
C27 C28 1.513(3) . ?
C27 C29 1.503(3) . ?
C27 C30 1.515(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.521(3) . ?
C31 C33 1.522(3) . ?
C31 C34 1.522(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.396(3) . ?
C35 C40 1.408(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.407(3) . ?
C41 C42 1.512(3) . ?
C41 C43 1.510(3) . ?
C41 C44 1.530(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.513(3) . ?
C45 C47 1.523(3) . ?
C45 C48 1.523(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
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
Cl1 Si1 O1 C13 -33.5(2) . . . . ?
Cl1 Si1 O2 C17 -80.59(17) . . . . ?
Cl1 Si1 C12 C7 -39.37(15) . . . . ?
Cl1 Si1 C12 C11 138.29(12) . . . . ?
Cl2 Si2 O3 C27 69.03(17) . . . . ?
Cl2 Si2 O4 C31 44.62(18) . . . . ?
Cl2 Si2 C26 C21 -151.76(14) . . . . ?
Cl2 Si2 C26 C25 29.39(15) . . . . ?
Cl3 Si3 O5 C41 48.20(16) . . . . ?
Cl3 Si3 O6 C45 53.88(17) . . . . ?
Cl3 Si3 C40 C35 -168.56(14) . . . . ?
Cl3 Si3 C40 C39 7.35(17) . . . . ?
Si1 O1 C13 C14 80.8(3) . . . . ?
Si1 O1 C13 C15 -41.1(3) . . . . ?
Si1 O1 C13 C16 -160.22(18) . . . . ?
Si1 O2 C17 C18 -75.5(2) . . . . ?
Si1 O2 C17 C19 166.42(15) . . . . ?
Si1 O2 C17 C20 45.6(3) . . . . ?
Si2 O3 C27 C28 -3.8(3) . . . . ?
Si2 O3 C27 C29 118.2(2) . . . . ?
Si2 O3 C27 C30 -123.5(2) . . . . ?
Si2 O4 C31 C32 156.40(15) . . . . ?
Si2 O4 C31 C33 36.9(2) . . . . ?
Si2 O4 C31 C34 -85.4(2) . . . . ?
Si3 O5 C41 C42 -101.1(2) . . . . ?
Si3 O5 C41 C43 139.34(16) . . . . ?
Si3 O5 C41 C44 21.0(2) . . . . ?
Si3 O6 C45 C46 28.5(2) . . . . ?
Si3 O6 C45 C47 148.24(15) . . . . ?
Si3 O6 C45 C48 -93.9(2) . . . . ?
O1 Si1 O2 C17 39.66(19) . . . . ?
O1 Si1 C12 C7 -159.69(13) . . . . ?
O1 Si1 C12 C11 17.96(15) . . . . ?
O2 Si1 O1 C13 -154.6(2) . . . . ?
O2 Si1 C12 C7 81.12(15) . . . . ?
O2 Si1 C12 C11 -101.23(13) . . . . ?
O3 Si2 O4 C31 162.96(17) . . . . ?
O3 Si2 C26 C21 92.58(16) . . . . ?
O3 Si2 C26 C25 -86.27(15) . . . . ?
O4 Si2 O3 C27 -49.07(18) . . . . ?
O4 Si2 C26 C21 -30.86(17) . . . . ?
O4 Si2 C26 C25 150.29(13) . . . . ?
O5 Si3 O6 C45 -65.19(17) . . . . ?
O5 Si3 C40 C35 -48.64(17) . . . . ?
O5 Si3 C40 C39 127.27(15) . . . . ?
O6 Si3 O5 C41 166.89(15) . . . . ?
O6 Si3 C40 C35 74.78(16) . . . . ?
O6 Si3 C40 C39 -109.31(15) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C1 C2 C3 C21 -175.81(15) . . . . ?
C1 C7 C8 C9 -177.94(15) . . . . ?
C1 C7 C12 Si1 -5.1(2) . . . . ?
C1 C7 C12 C11 177.26(15) . . . . ?
C2 C1 C6 C5 0.1(2) . . . . ?
C2 C1 C7 C8 123.78(18) . . . . ?
C2 C1 C7 C12 -54.6(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C3 C21 C22 120.08(18) . . . . ?
C2 C3 C21 C26 -56.6(2) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C3 C4 C5 C35 173.31(15) . . . . ?
C3 C21 C22 C23 -174.37(17) . . . . ?
C3 C21 C26 Si2 -3.7(2) . . . . ?
C3 C21 C26 C25 175.11(16) . . . . ?
C4 C3 C21 C22 -56.7(2) . . . . ?
C4 C3 C21 C26 126.61(18) . . . . ?
C4 C5 C6 C1 1.1(2) . . . . ?
C4 C5 C35 C36 -59.3(2) . . . . ?
C4 C5 C35 C40 122.30(19) . . . . ?
C5 C35 C36 C37 -178.51(17) . . . . ?
C5 C35 C40 Si3 -5.1(3) . . . . ?
C5 C35 C40 C39 178.94(17) . . . . ?
C6 C1 C2 C3 -1.2(2) . . . . ?
C6 C1 C7 C8 -53.6(2) . . . . ?
C6 C1 C7 C12 128.02(17) . . . . ?
C6 C5 C35 C36 115.07(18) . . . . ?
C6 C5 C35 C40 -63.3(2) . . . . ?
C7 C1 C2 C3 -178.53(15) . . . . ?
C7 C1 C6 C5 177.46(15) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C7 C12 Si1 176.49(12) . . . . ?
C8 C7 C12 C11 -1.1(2) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 Si1 -176.97(14) . . . . ?
C10 C11 C12 C7 0.9(3) . . . . ?
C12 Si1 O1 C13 86.9(2) . . . . ?
C12 Si1 O2 C17 159.68(17) . . . . ?
C12 C7 C8 C9 0.5(2) . . . . ?
C21 C3 C4 C5 176.95(15) . . . . ?
C21 C22 C23 C24 -1.5(3) . . . . ?
C22 C21 C26 Si2 179.63(14) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 Si2 178.61(15) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C26 Si2 O3 C27 -177.02(16) . . . . ?
C26 Si2 O4 C31 -75.15(19) . . . . ?
C26 C21 C22 C23 2.5(3) . . . . ?
C35 C5 C6 C1 -173.37(15) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C36 C35 C40 Si3 176.53(13) . . . . ?
C36 C35 C40 C39 0.6(3) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 Si3 -176.60(16) . . . . ?
C38 C39 C40 C35 -0.5(3) . . . . ?
C40 Si3 O5 C41 -71.54(17) . . . . ?
C40 Si3 O6 C45 170.76(15) . . . . ?
C40 C35 C36 C37 0.0(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 1.0000 -0.0000 -0.1571 0.0383 -0.0588
1.0000 2.0000 -0.0000 -0.2510 -0.0163 -0.1140
1.0000 -1.0000 -2.0000 0.1815 0.2319 -0.0944
1.0000 -1.0000 1.0000 -0.0449 0.1054 0.1245
8.8330 -0.9277 -1.1869 -0.3822 0.9216 -0.0677
-0.0363 -6.8104 8.5510 -0.0036 0.0082 1.0000
4.0966 -4.0175 8.4078 -0.5165 0.2458 0.8203
-5.0763 4.7400 4.0518 -0.4295 -0.9015 0.0526
-4.9369 6.4338 1.7045 -0.4202 -0.8822 -0.2126
-6.1108 6.1695 -5.2426 0.2031 -0.6839 -0.7007
-4.7395 2.4504 -7.9882 0.6726 -0.2376 -0.7008
-3.9465 -7.4347 5.4448 0.5367 -0.1901 0.8220
6.6007 -6.3544 3.2302 -0.0649 0.8244 0.5623
1.6943 -7.3158 7.9063 -0.0170 0.2239 0.9745
0.7124 -0.9185 9.1213 -0.6471 -0.2681 0.7137
-0.1084 -1.3349 -8.1747 0.7490 0.4075 -0.5224
