#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:49:23 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132619.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_7132619
loop_
_publ_author_name
'Kim, Junghwan'
'Kim, Chungryeol'
'Lee, Dongwhan'
_publ_section_title
;
 Fluoride-triggered phase transition of metallogels for on-demand in
 situ containment of fluids.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1762
_journal_page_last               1765
_journal_paper_doi               10.1039/d3cc06023c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C52 H98 N4 O6 Si6'
_chemical_formula_sum            'C52 H98 N4 O6 Si6'
_chemical_formula_weight         1043.88
_chemical_name_systematic        4b
_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
_audit_creation_date             2023-05-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-05-30 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.5290(10)
_cell_angle_beta                 98.8760(10)
_cell_angle_gamma                109.3500(10)
_cell_formula_units_Z            2
_cell_length_a                   11.96430(10)
_cell_length_b                   16.5858(2)
_cell_length_c                   17.56880(10)
_cell_measurement_reflns_used    35681
_cell_measurement_temperature    93
_cell_measurement_theta_max      79.2740
_cell_measurement_theta_min      3.6810
_cell_volume                     3243.16(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  89.00   0.50    1.80    --    0.00  57.00   0.00  232
  2  ω    -27.00  89.00   0.50    1.80    --    0.00  38.00 120.00  232
  3  ω    -69.00  46.00   0.50    1.80    --   20.00 -46.00 -83.57  230
  4  ω     -5.00 117.00   0.50    1.80    --   28.00  77.00 167.99  244
  5  ω     17.00 141.00   0.50    1.80    --   52.00  81.00 178.37  248
  6  ω     53.00 177.00   0.50    2.92    --   88.00  82.00  72.60  248
  7  ω     79.00 195.00   0.50    2.92    --  105.20  45.00-120.00  232
  8  ω     16.00 134.00   0.50    2.92    --  105.20 -61.00  30.00  236
  9  ω     16.00 141.00   0.50    2.92    --  105.20 -82.00  90.00  250
 10  ω     16.00 141.00   0.50    2.92    --  105.20 -82.00   0.00  250
 11  ω     79.00 195.00   0.50    2.92    --  105.20  45.00 -90.00  232
 12  ω     79.00 195.00   0.50    2.92    --  105.20  45.00-180.00  232
 13  ω     16.00 141.00   0.50    2.92    --  105.20 -82.00-150.00  250
 14  ω     16.00 141.00   0.50    2.92    --  105.20 -82.00 -90.00  250
 15  ω     96.00 195.00   0.50    2.92    --  105.20  45.00 150.00  198
 16  ω     92.00 118.00   0.50    2.92    --  105.20 -82.00 120.00   52
 17  ω     17.00  58.00   0.50    2.92    --  105.20 -45.00 -60.00   82
 18  ω     99.00 132.00   0.50    2.92    --  105.20 -45.00 -60.00   66
 19  ω     72.00 137.00   0.50    2.92    --  105.20 -82.00  60.00  130
 20  ω     19.00  91.00   0.50    2.92    --  105.20 -61.00 -60.00  144
 21  ω     17.00 119.00   0.50    2.92    --  105.20 -61.00-150.00  204
;
_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      0.0000084000
_diffrn_orient_matrix_UB_12      0.0148237000
_diffrn_orient_matrix_UB_13      -0.0864339000
_diffrn_orient_matrix_UB_21      -0.0738074000
_diffrn_orient_matrix_UB_22      -0.0952907000
_diffrn_orient_matrix_UB_23      -0.0204260000
_diffrn_orient_matrix_UB_31      -0.1170894000
_diffrn_orient_matrix_UB_32      0.0207907000
_diffrn_orient_matrix_UB_33      -0.0046659000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53203
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.663
_diffrn_reflns_theta_min         2.551
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.069
_exptl_crystal_description       needle
_exptl_crystal_F_000             1140
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         13663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0415
_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)+(0.0525P)²+1.6470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12737
_reflns_number_total             13663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06023c2.cif
_cod_data_source_block           tbs_hex
_cod_depositor_comments
'Adding full bibliography for 7132619--7132620.cif.'
_cod_database_code               7132619
_shelx_shelxl_version_number     2018/3
_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.
;
_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:
 C12(H12), C6(H6), C2(H2), C41(H41), C23(H23), C51(H51), C13(H13), C8(H8)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C49(H49A,H49B,H49C), C21(H21A,H21B,H21C), C59(H59A,H59B,
 H59C), C22(H22A,H22B,H22C), C60(H60A,H60B,H60C), C50(H50A,H50B,H50C), C48(H48A,
 H48B,H48C), C67(H67A,H67B,H67C), C58(H58A,H58B,H58C), C31(H31A,H31B,H31C),
 C68(H68A,H68B,H68C), C66(H66A,H66B,H66C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C56(H56A,H56B,H56C), C39(H39A,H39B,H39C), C32(H32A,H32B,H32C), C37(H37A,
 H37B,H37C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C64(H64A,H64B,H64C),
 C57(H57A,H57B,H57C), C30(H30A,H30B,H30C), C20(H20A,H20B,H20C), C18(H18A,H18B,
 H18C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C65(H65A,H65B,H65C), C19(H19A,
 H19B,H19C)
;
_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 1.626
_oxdiff_exptl_absorpt_empirical_full_min 0.756
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
Si38 Si 0.69737(3) 0.34898(2) 0.46711(2) 0.01955(9) Uani 1 1 d . . . . .
Si39 Si 0.87156(4) 0.78183(3) 0.50208(2) 0.02214(9) Uani 1 1 d . . . . .
Si37 Si 0.43943(4) 0.05322(2) 0.67580(2) 0.02250(9) Uani 1 1 d . . . . .
Si34 Si 0.54052(4) 0.71296(3) 1.03409(2) 0.02226(9) Uani 1 1 d . . . . .
Si36 Si 0.01092(3) 0.37765(3) 0.88081(2) 0.02252(9) Uani 1 1 d . . . . .
Si35 Si 1.04379(4) 0.84559(3) 0.88880(3) 0.02816(10) Uani 1 1 d . . . . .
O61 O 0.58788(9) 0.38174(6) 0.49005(6) 0.0193(2) Uani 1 1 d . . . . .
O33 O 0.55025(9) 0.62509(7) 0.99392(6) 0.0214(2) Uani 1 1 d . . . . .
O43 O 0.77020(10) 0.68405(7) 0.47464(6) 0.0245(2) Uani 1 1 d . . . . .
O53 O 0.43147(10) 0.12739(6) 0.61254(6) 0.0240(2) Uani 1 1 d . . . . .
O15 O 0.14838(9) 0.43732(7) 0.92776(6) 0.0244(2) Uani 1 1 d . . . . .
O25 O 0.94370(9) 0.78689(7) 0.94222(6) 0.0266(2) Uani 1 1 d . . . . .
N42 N 0.73168(12) 0.63983(8) 0.53992(7) 0.0236(3) Uani 1 1 d . . . . .
N52 N 0.48356(11) 0.21302(8) 0.64546(7) 0.0223(3) Uani 1 1 d . . . . .
N14 N 0.24043(11) 0.45224(8) 0.88191(7) 0.0229(3) Uani 1 1 d . . . . .
N24 N 0.84424(11) 0.72725(8) 0.89400(8) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.65898(12) 0.61617(9) 0.89218(8) 0.0195(3) Uani 1 1 d . . . . .
C10 C 0.55299(12) 0.59032(9) 0.92394(8) 0.0185(3) Uani 1 1 d . . . . .
C12 C 0.45514(12) 0.48781(9) 0.81513(8) 0.0188(3) Uani 1 1 d . . . . .
H12 H 0.386670 0.442916 0.789644 0.023 Uiso 1 1 calc R U . . .
C1 C 0.56423(12) 0.47874(9) 0.70526(8) 0.0188(3) Uani 1 1 d . . . . .
C4 C 0.58055(12) 0.41387(9) 0.56078(8) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.55858(13) 0.51495(9) 0.78153(8) 0.0194(3) Uani 1 1 d . . . . .
C5 C 0.52697(12) 0.35785(9) 0.61407(8) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.62376(12) 0.50262(9) 0.57840(8) 0.0190(3) Uani 1 1 d . . . . .
C6 C 0.51830(12) 0.39076(9) 0.68548(8) 0.0191(3) Uani 1 1 d . . . . .
H6 H 0.480552 0.352724 0.721231 0.023 Uiso 1 1 calc R U . . .
C2 C 0.61588(12) 0.53351(9) 0.65086(8) 0.0197(3) Uani 1 1 d . . . . .
H2 H 0.646545 0.593499 0.663481 0.024 Uiso 1 1 calc R U . . .
C11 C 0.45007(12) 0.52539(9) 0.88572(8) 0.0183(3) Uani 1 1 d . . . . .
C41 C 0.67351(13) 0.56097(9) 0.52024(8) 0.0201(3) Uani 1 1 d . . . . .
H41 H 0.662396 0.540050 0.468119 0.024 Uiso 1 1 calc R U . . .
C23 C 0.76793(13) 0.68192(9) 0.93343(8) 0.0209(3) Uani 1 1 d . . . . .
H23 H 0.781148 0.690413 0.988075 0.025 Uiso 1 1 calc R U . . .
C51 C 0.48060(12) 0.26536(9) 0.59335(8) 0.0203(3) Uani 1 1 d . . . . .
H51 H 0.448495 0.244698 0.541215 0.024 Uiso 1 1 calc R U . . .
C13 C 0.34029(13) 0.50009(9) 0.92033(8) 0.0199(3) Uani 1 1 d . . . . .
H13 H 0.343722 0.519603 0.971925 0.024 Uiso 1 1 calc R U . . .
C8 C 0.65964(12) 0.57882(9) 0.82097(8) 0.0196(3) Uani 1 1 d . . . . .
H8 H 0.730750 0.597335 0.798735 0.024 Uiso 1 1 calc R U . . .
C45 C 0.92825(14) 0.81685(10) 0.40927(9) 0.0272(3) Uani 1 1 d . . . . .
C40 C 0.42027(16) 0.67342(12) 1.09351(10) 0.0329(4) Uani 1 1 d . . . . .
H40A H 0.342712 0.647644 1.059607 0.049 Uiso 1 1 calc R U . . .
H40B H 0.417618 0.721348 1.125376 0.049 Uiso 1 1 calc R U . . .
H40C H 0.436940 0.630370 1.126936 0.049 Uiso 1 1 calc R U . . .
C55 C 0.59006(15) 0.03809(11) 0.68654(10) 0.0303(3) Uani 1 1 d . . . . .
C17 C -0.04612(14) 0.43874(11) 0.80276(9) 0.0275(3) Uani 1 1 d . . . . .
C49 C 0.79870(15) 0.85304(10) 0.54078(10) 0.0297(3) Uani 1 1 d . . . . .
H49A H 0.748920 0.869313 0.498179 0.044 Uiso 1 1 calc R U . . .
H49B H 0.860639 0.904615 0.567004 0.044 Uiso 1 1 calc R U . . .
H49C H 0.748185 0.822677 0.577530 0.044 Uiso 1 1 calc R U . . .
C35 C 0.50200(16) 0.78425(11) 0.95923(10) 0.0310(3) Uani 1 1 d . . . . .
C63 C 0.67111(16) 0.34326(12) 0.35912(9) 0.0324(4) Uani 1 1 d . . . . .
C21 C 0.01607(15) 0.27466(11) 0.84190(11) 0.0335(4) Uani 1 1 d . . . . .
H21A H 0.076062 0.286143 0.807570 0.050 Uiso 1 1 calc R U . . .
H21B H -0.063015 0.241205 0.812939 0.050 Uiso 1 1 calc R U . . .
H21C H 0.037878 0.242303 0.884666 0.050 Uiso 1 1 calc R U . . .
C59 C 0.31564(17) -0.04310(11) 0.62859(11) 0.0357(4) Uani 1 1 d . . . . .
H59A H 0.238555 -0.033886 0.627048 0.054 Uiso 1 1 calc R U . . .
H59B H 0.315573 -0.093022 0.658009 0.054 Uiso 1 1 calc R U . . .
H59C H 0.327595 -0.053108 0.575850 0.054 Uiso 1 1 calc R U . . .
C22 C -0.07934(15) 0.35861(12) 0.96028(10) 0.0336(4) Uani 1 1 d . . . . .
H22A H -0.038647 0.336795 1.003838 0.050 Uiso 1 1 calc R U . . .
H22B H -0.159016 0.316530 0.941863 0.050 Uiso 1 1 calc R U . . .
H22C H -0.087880 0.412498 0.977007 0.050 Uiso 1 1 calc R U . . .
C60 C 0.40890(17) 0.08425(11) 0.77031(10) 0.0344(4) Uani 1 1 d . . . . .
H60A H 0.476388 0.133889 0.794774 0.052 Uiso 1 1 calc R U . . .
H60B H 0.398936 0.036263 0.803767 0.052 Uiso 1 1 calc R U . . .
H60C H 0.335257 0.098958 0.762259 0.052 Uiso 1 1 calc R U . . .
C50 C 0.99255(16) 0.77066(12) 0.57714(10) 0.0346(4) Uani 1 1 d . . . . .
H50A H 0.960033 0.752552 0.624484 0.052 Uiso 1 1 calc R U . . .
H50B H 1.057792 0.825832 0.587956 0.052 Uiso 1 1 calc R U . . .
H50C H 1.023566 0.727710 0.558523 0.052 Uiso 1 1 calc R U . . .
C27 C 0.98364(17) 0.92218(12) 0.83098(12) 0.0377(4) Uani 1 1 d . . . . .
C48 C 0.82252(17) 0.80905(13) 0.34447(10) 0.0372(4) Uani 1 1 d . . . . .
H48A H 0.769237 0.749259 0.336490 0.056 Uiso 1 1 calc R U . . .
H48B H 0.853123 0.827805 0.296666 0.056 Uiso 1 1 calc R U . . .
H48C H 0.777730 0.845099 0.358893 0.056 Uiso 1 1 calc R U . . .
C67 C 0.68433(18) 0.24170(12) 0.50418(12) 0.0377(4) Uani 1 1 d . . . . .
H67A H 0.699409 0.246499 0.560750 0.057 Uiso 1 1 calc R U . . .
H67B H 0.743446 0.220792 0.485491 0.057 Uiso 1 1 calc R U . . .
H67C H 0.603290 0.201482 0.485759 0.057 Uiso 1 1 calc R U . . .
C58 C 0.69165(16) 0.12176(12) 0.71654(12) 0.0398(4) Uani 1 1 d . . . . .
H58A H 0.691440 0.165700 0.679659 0.060 Uiso 1 1 calc R U . . .
H58B H 0.768943 0.112097 0.722548 0.060 Uiso 1 1 calc R U . . .
H58C H 0.679482 0.140947 0.766579 0.060 Uiso 1 1 calc R U . . .
C31 C 1.08318(17) 0.77297(12) 0.82440(12) 0.0382(4) Uani 1 1 d . . . . .
H31A H 1.111882 0.732771 0.855444 0.057 Uiso 1 1 calc R U . . .
H31B H 1.146473 0.806923 0.796852 0.057 Uiso 1 1 calc R U . . .
H31C H 1.011926 0.740998 0.787031 0.057 Uiso 1 1 calc R U . . .
C68 C 0.84529(16) 0.42630(13) 0.51189(12) 0.0403(4) Uani 1 1 d . . . . .
H68A H 0.855413 0.482443 0.491111 0.060 Uiso 1 1 calc R U . . .
H68B H 0.909453 0.406107 0.500277 0.060 Uiso 1 1 calc R U . . .
H68C H 0.849141 0.431169 0.567942 0.060 Uiso 1 1 calc R U . . .
C66 C 0.7633(2) 0.31028(15) 0.32866(10) 0.0446(5) Uani 1 1 d . . . . .
H66A H 0.844791 0.347749 0.350192 0.067 Uiso 1 1 calc R U . . .
H66B H 0.751575 0.310227 0.272207 0.067 Uiso 1 1 calc R U . . .
H66C H 0.752077 0.251902 0.344230 0.067 Uiso 1 1 calc R U . . .
C38 C 0.38150(19) 0.73663(14) 0.90743(11) 0.0431(5) Uani 1 1 d . . . . .
H38A H 0.387765 0.687100 0.879822 0.065 Uiso 1 1 calc R U . . .
H38B H 0.361410 0.775275 0.870079 0.065 Uiso 1 1 calc R U . . .
H38C H 0.318420 0.717121 0.939328 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5999(2) 0.81679(14) 0.90877(13) 0.0463(5) Uani 1 1 d . . . . .
H36A H 0.677442 0.845539 0.941789 0.069 Uiso 1 1 calc R U . . .
H36B H 0.579937 0.857305 0.873517 0.069 Uiso 1 1 calc R U . . .
H36C H 0.604761 0.768291 0.878796 0.069 Uiso 1 1 calc R U . . .
C56 C 0.61086(19) 0.00832(14) 0.60881(12) 0.0442(5) Uani 1 1 d . . . . .
H56A H 0.549061 -0.046923 0.590727 0.066 Uiso 1 1 calc R U . . .
H56B H 0.690363 0.002124 0.614929 0.066 Uiso 1 1 calc R U . . .
H56C H 0.606465 0.050721 0.571017 0.066 Uiso 1 1 calc R U . . .
C39 C 0.68614(16) 0.76777(13) 1.09829(12) 0.0410(4) Uani 1 1 d . . . . .
H39A H 0.713106 0.725206 1.126772 0.061 Uiso 1 1 calc R U . . .
H39B H 0.675783 0.808661 1.134861 0.061 Uiso 1 1 calc R U . . .
H39C H 0.746260 0.798314 1.067068 0.061 Uiso 1 1 calc R U . . .
C32 C 1.17343(16) 0.90314(13) 0.96485(13) 0.0452(5) Uani 1 1 d . . . . .
H32A H 1.149636 0.940060 0.998233 0.068 Uiso 1 1 calc R U . . .
H32B H 1.240219 0.938233 0.940588 0.068 Uiso 1 1 calc R U . . .
H32C H 1.198770 0.861467 0.995808 0.068 Uiso 1 1 calc R U . . .
C37 C 0.4917(2) 0.86303(13) 1.00191(13) 0.0456(5) Uani 1 1 d . . . . .
H37A H 0.429043 0.843851 1.034173 0.068 Uiso 1 1 calc R U . . .
H37B H 0.470736 0.900882 0.964022 0.068 Uiso 1 1 calc R U . . .
H37C H 0.568699 0.894160 1.034513 0.068 Uiso 1 1 calc R U . . .
C46 C 0.99658(19) 0.75980(15) 0.38562(12) 0.0442(5) Uani 1 1 d . . . . .
H46A H 1.067337 0.766895 0.424968 0.066 Uiso 1 1 calc R U . . .
H46B H 1.022124 0.776193 0.335948 0.066 Uiso 1 1 calc R U . . .
H46C H 0.943980 0.699800 0.380796 0.066 Uiso 1 1 calc R U . . .
C47 C 1.0119(2) 0.91010(13) 0.42058(12) 0.0474(5) Uani 1 1 d . . . . .
H47A H 0.967189 0.946798 0.433581 0.071 Uiso 1 1 calc R U . . .
H47B H 1.043462 0.927600 0.372809 0.071 Uiso 1 1 calc R U . . .
H47C H 1.078772 0.915640 0.462582 0.071 Uiso 1 1 calc R U . . .
C64 C 0.6879(2) 0.43341(16) 0.33129(12) 0.0494(6) Uani 1 1 d . . . . .
H64A H 0.626369 0.453923 0.346977 0.074 Uiso 1 1 calc R U . . .
H64B H 0.680259 0.431429 0.274900 0.074 Uiso 1 1 calc R U . . .
H64C H 0.767758 0.472382 0.354236 0.074 Uiso 1 1 calc R U . . .
C57 C 0.5921(2) -0.02956(13) 0.74574(13) 0.0457(5) Uani 1 1 d . . . . .
H57A H 0.585140 -0.008024 0.796307 0.069 Uiso 1 1 calc R U . . .
H57B H 0.667786 -0.041242 0.749501 0.069 Uiso 1 1 calc R U . . .
H57C H 0.524588 -0.082464 0.729064 0.069 Uiso 1 1 calc R U . . .
C30 C 0.8771(2) 0.87461(15) 0.76796(12) 0.0494(5) Uani 1 1 d . . . . .
H30A H 0.901442 0.838102 0.734496 0.074 Uiso 1 1 calc R U . . .
H30B H 0.851463 0.916257 0.737132 0.074 Uiso 1 1 calc R U . . .
H30C H 0.810326 0.839101 0.792005 0.074 Uiso 1 1 calc R U . . .
C20 C -0.17547(17) 0.38798(18) 0.76743(14) 0.0602(7) Uani 1 1 d . . . . .
H20A H -0.179247 0.332660 0.744945 0.090 Uiso 1 1 calc R U . . .
H20B H -0.204291 0.420131 0.727027 0.090 Uiso 1 1 calc R U . . .
H20C H -0.226106 0.378496 0.807592 0.090 Uiso 1 1 calc R U . . .
C18 C 0.03002(19) 0.45645(17) 0.73900(12) 0.0493(5) Uani 1 1 d . . . . .
H18A H 0.113246 0.490062 0.760921 0.074 Uiso 1 1 calc R U . . .
H18B H -0.001563 0.488625 0.699868 0.074 Uiso 1 1 calc R U . . .
H18C H 0.027431 0.402081 0.715141 0.074 Uiso 1 1 calc R U . . .
C28 C 0.9432(2) 0.97732(14) 0.88394(14) 0.0492(5) Uani 1 1 d . . . . .
H28A H 0.879765 0.940242 0.909655 0.074 Uiso 1 1 calc R U . . .
H28B H 0.912383 1.016716 0.853158 0.074 Uiso 1 1 calc R U . . .
H28C H 1.011715 1.010225 0.922844 0.074 Uiso 1 1 calc R U . . .
C29 C 1.0860(3) 0.98144(18) 0.79318(19) 0.0703(8) Uani 1 1 d . . . . .
H29A H 1.153624 1.012622 0.833368 0.106 Uiso 1 1 calc R U . . .
H29B H 1.057194 1.022352 0.763305 0.106 Uiso 1 1 calc R U . . .
H29C H 1.112297 0.947041 0.758805 0.106 Uiso 1 1 calc R U . . .
C65 C 0.5434(2) 0.28417(18) 0.32823(13) 0.0594(7) Uani 1 1 d . . . . .
H65A H 0.532225 0.226843 0.346564 0.089 Uiso 1 1 calc R U . . .
H65B H 0.530157 0.280846 0.271659 0.089 Uiso 1 1 calc R U . . .
H65C H 0.485751 0.306889 0.346626 0.089 Uiso 1 1 calc R U . . .
C19 C -0.0426(3) 0.52476(17) 0.83761(15) 0.0742(9) Uani 1 1 d . . . . .
H19A H -0.093847 0.514639 0.877440 0.111 Uiso 1 1 calc R U . . .
H19B H -0.071823 0.556468 0.796976 0.111 Uiso 1 1 calc R U . . .
H19C H 0.040172 0.558173 0.860702 0.111 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'
N N 0.0311 0.0180 '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_
_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
O61 Si38 C63 103.73(6) . . ?
O61 Si38 C67 110.59(7) . . ?
O61 Si38 C68 109.29(7) . . ?
C67 Si38 C63 111.02(9) . . ?
C68 Si38 C63 113.82(9) . . ?
C68 Si38 C67 108.33(10) . . ?
O43 Si39 C45 101.95(6) . . ?
O43 Si39 C49 110.58(7) . . ?
O43 Si39 C50 108.89(7) . . ?
C49 Si39 C45 113.28(8) . . ?
C50 Si39 C45 111.70(8) . . ?
C50 Si39 C49 110.12(8) . . ?
O53 Si37 C55 110.83(7) . . ?
O53 Si37 C59 101.47(7) . . ?
O53 Si37 C60 109.91(7) . . ?
C59 Si37 C55 112.14(8) . . ?
C60 Si37 C55 111.12(8) . . ?
C60 Si37 C59 110.98(9) . . ?
O33 Si34 C40 104.75(7) . . ?
O33 Si34 C35 111.66(7) . . ?
O33 Si34 C39 107.37(7) . . ?
C40 Si34 C35 111.13(8) . . ?
C40 Si34 C39 109.40(9) . . ?
C39 Si34 C35 112.20(9) . . ?
O15 Si36 C17 110.93(7) . . ?
O15 Si36 C21 109.71(7) . . ?
O15 Si36 C22 101.70(7) . . ?
C21 Si36 C17 112.04(8) . . ?
C21 Si36 C22 110.20(9) . . ?
C22 Si36 C17 111.79(8) . . ?
O25 Si35 C27 111.32(7) . . ?
O25 Si35 C31 109.62(8) . . ?
O25 Si35 C32 101.53(8) . . ?
C31 Si35 C27 110.91(9) . . ?
C32 Si35 C27 111.74(10) . . ?
C32 Si35 C31 111.37(9) . . ?
C4 O61 Si38 127.50(9) . . ?
C10 O33 Si34 140.91(10) . . ?
N42 O43 Si39 110.73(8) . . ?
N52 O53 Si37 113.62(9) . . ?
N14 O15 Si36 113.71(8) . . ?
N24 O25 Si35 110.39(9) . . ?
C41 N42 O43 110.14(12) . . ?
C51 N52 O53 109.93(12) . . ?
C13 N14 O15 109.98(12) . . ?
C23 N24 O25 111.28(12) . . ?
C10 C9 C23 120.47(13) . . ?
C8 C9 C10 119.06(13) . . ?
C8 C9 C23 120.47(13) . . ?
O33 C10 C9 120.28(12) . . ?
O33 C10 C11 119.25(12) . . ?
C9 C10 C11 120.41(13) . . ?
C7 C12 H12 119.3 . . ?
C7 C12 C11 121.38(13) . . ?
C11 C12 H12 119.3 . . ?
C6 C1 C7 122.00(13) . . ?
C2 C1 C7 119.62(12) . . ?
C2 C1 C6 118.38(13) . . ?
O61 C4 C5 119.69(12) . . ?
O61 C4 C3 119.94(12) . . ?
C5 C4 C3 120.34(13) . . ?
C12 C7 C1 122.29(13) . . ?
C8 C7 C12 118.58(13) . . ?
C8 C7 C1 119.12(12) . . ?
C4 C5 C51 119.05(12) . . ?
C6 C5 C4 119.56(13) . . ?
C6 C5 C51 121.39(13) . . ?
C4 C3 C41 119.78(13) . . ?
C2 C3 C4 118.75(13) . . ?
C2 C3 C41 121.45(13) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.08(13) . . ?
C5 C6 H6 119.5 . . ?
C1 C2 C3 121.83(13) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C10 C11 C13 119.06(12) . . ?
C12 C11 C10 118.84(13) . . ?
C12 C11 C13 122.09(13) . . ?
N42 C41 C3 119.82(13) . . ?
N42 C41 H41 120.1 . . ?
C3 C41 H41 120.1 . . ?
N24 C23 C9 118.38(13) . . ?
N24 C23 H23 120.8 . . ?
C9 C23 H23 120.8 . . ?
N52 C51 C5 119.77(13) . . ?
N52 C51 H51 120.1 . . ?
C5 C51 H51 120.1 . . ?
N14 C13 C11 120.75(13) . . ?
N14 C13 H13 119.6 . . ?
C11 C13 H13 119.6 . . ?
C9 C8 C7 121.67(13) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C48 C45 Si39 110.23(11) . . ?
C46 C45 Si39 109.73(12) . . ?
C46 C45 C48 108.54(15) . . ?
C47 C45 Si39 109.58(12) . . ?
C47 C45 C48 109.15(16) . . ?
C47 C45 C46 109.59(16) . . ?
Si34 C40 H40A 109.5 . . ?
Si34 C40 H40B 109.5 . . ?
Si34 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C58 C55 Si37 110.93(12) . . ?
C58 C55 C57 108.35(15) . . ?
C56 C55 Si37 110.31(13) . . ?
C56 C55 C58 108.94(16) . . ?
C56 C55 C57 110.04(16) . . ?
C57 C55 Si37 108.25(13) . . ?
C20 C17 Si36 110.04(13) . . ?
C20 C17 C19 108.5(2) . . ?
C18 C17 Si36 111.68(12) . . ?
C18 C17 C20 108.74(16) . . ?
C18 C17 C19 108.2(2) . . ?
C19 C17 Si36 109.61(13) . . ?
Si39 C49 H49A 109.5 . . ?
Si39 C49 H49B 109.5 . . ?
Si39 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C38 C35 Si34 110.55(12) . . ?
C38 C35 C36 109.27(16) . . ?
C38 C35 C37 109.10(16) . . ?
C36 C35 Si34 111.91(12) . . ?
C36 C35 C37 107.98(16) . . ?
C37 C35 Si34 107.96(12) . . ?
C66 C63 Si38 109.97(12) . . ?
C64 C63 Si38 109.21(13) . . ?
C64 C63 C66 108.20(16) . . ?
C65 C63 Si38 109.67(14) . . ?
C65 C63 C66 110.35(16) . . ?
C65 C63 C64 109.42(18) . . ?
Si36 C21 H21A 109.5 . . ?
Si36 C21 H21B 109.5 . . ?
Si36 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si37 C59 H59A 109.5 . . ?
Si37 C59 H59B 109.5 . . ?
Si37 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si36 C22 H22A 109.5 . . ?
Si36 C22 H22B 109.5 . . ?
Si36 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si37 C60 H60A 109.5 . . ?
Si37 C60 H60B 109.5 . . ?
Si37 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si39 C50 H50A 109.5 . . ?
Si39 C50 H50B 109.5 . . ?
Si39 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C30 C27 Si35 111.68(13) . . ?
C30 C27 C29 109.3(2) . . ?
C28 C27 Si35 110.43(14) . . ?
C28 C27 C30 108.81(17) . . ?
C28 C27 C29 108.60(19) . . ?
C29 C27 Si35 107.94(15) . . ?
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 . . ?
Si38 C67 H67A 109.5 . . ?
Si38 C67 H67B 109.5 . . ?
Si38 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si35 C31 H31A 109.5 . . ?
Si35 C31 H31B 109.5 . . ?
Si35 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si38 C68 H68A 109.5 . . ?
Si38 C68 H68B 109.5 . . ?
Si38 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si34 C39 H39A 109.5 . . ?
Si34 C39 H39B 109.5 . . ?
Si34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si35 C32 H32A 109.5 . . ?
Si35 C32 H32B 109.5 . . ?
Si35 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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 . . ?
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 . . ?
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 . . ?
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 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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 . . ?
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
Si38 O61 1.6746(10) . ?
Si38 C63 1.8708(17) . ?
Si38 C67 1.8664(18) . ?
Si38 C68 1.8556(18) . ?
Si39 O43 1.6837(11) . ?
Si39 C45 1.8852(17) . ?
Si39 C49 1.8622(17) . ?
Si39 C50 1.8606(18) . ?
Si37 O53 1.6816(11) . ?
Si37 C55 1.8820(18) . ?
Si37 C59 1.8606(17) . ?
Si37 C60 1.8579(17) . ?
Si34 O33 1.6595(11) . ?
Si34 C40 1.8549(17) . ?
Si34 C35 1.8824(18) . ?
Si34 C39 1.8598(18) . ?
Si36 O15 1.6889(11) . ?
Si36 C17 1.8890(17) . ?
Si36 C21 1.8573(18) . ?
Si36 C22 1.8609(17) . ?
Si35 O25 1.6892(12) . ?
Si35 C27 1.889(2) . ?
Si35 C31 1.8624(19) . ?
Si35 C32 1.860(2) . ?
O61 C4 1.3741(16) . ?
O33 C10 1.3628(16) . ?
O43 N42 1.4215(16) . ?
O53 N52 1.4238(15) . ?
O15 N14 1.4213(15) . ?
O25 N24 1.4162(15) . ?
N42 C41 1.2763(19) . ?
N52 C51 1.272(2) . ?
N14 C13 1.2750(19) . ?
N24 C23 1.276(2) . ?
C9 C10 1.4021(19) . ?
C9 C23 1.4715(19) . ?
C9 C8 1.393(2) . ?
C10 C11 1.4071(19) . ?
C12 H12 0.9500 . ?
C12 C7 1.394(2) . ?
C12 C11 1.4014(19) . ?
C1 C7 1.4834(19) . ?
C1 C6 1.3972(19) . ?
C1 C2 1.395(2) . ?
C4 C5 1.399(2) . ?
C4 C3 1.4029(19) . ?
C7 C8 1.3941(19) . ?
C5 C6 1.396(2) . ?
C5 C51 1.4686(19) . ?
C3 C2 1.3960(19) . ?
C3 C41 1.4695(19) . ?
C6 H6 0.9500 . ?
C2 H2 0.9500 . ?
C11 C13 1.4686(19) . ?
C41 H41 0.9500 . ?
C23 H23 0.9500 . ?
C51 H51 0.9500 . ?
C13 H13 0.9500 . ?
C8 H8 0.9500 . ?
C45 C48 1.535(2) . ?
C45 C46 1.532(3) . ?
C45 C47 1.530(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C55 C58 1.534(2) . ?
C55 C56 1.531(3) . ?
C55 C57 1.540(2) . ?
C17 C20 1.523(2) . ?
C17 C18 1.521(2) . ?
C17 C19 1.532(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C35 C38 1.535(3) . ?
C35 C36 1.536(2) . ?
C35 C37 1.550(2) . ?
C63 C66 1.542(2) . ?
C63 C64 1.536(3) . ?
C63 C65 1.527(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C27 C30 1.535(3) . ?
C27 C28 1.534(3) . ?
C27 C29 1.540(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
Si38 O61 C4 C5 -88.09(15) . . . . ?
Si38 O61 C4 C3 93.65(15) . . . . ?
Si39 O43 N42 C41 -167.62(10) . . . . ?
Si37 O53 N52 C51 176.11(10) . . . . ?
Si34 O33 C10 C9 78.40(19) . . . . ?
Si34 O33 C10 C11 -104.59(16) . . . . ?
Si36 O15 N14 C13 177.67(10) . . . . ?
Si35 O25 N24 C23 179.60(11) . . . . ?
O61 Si38 C63 C66 -177.87(14) . . . . ?
O61 Si38 C63 C64 63.55(14) . . . . ?
O61 Si38 C63 C65 -56.35(15) . . . . ?
O61 C4 C5 C6 -179.19(12) . . . . ?
O61 C4 C5 C51 0.6(2) . . . . ?
O61 C4 C3 C2 -179.61(12) . . . . ?
O61 C4 C3 C41 1.8(2) . . . . ?
O33 Si34 C35 C38 59.30(14) . . . . ?
O33 Si34 C35 C36 -62.75(15) . . . . ?
O33 Si34 C35 C37 178.56(12) . . . . ?
O33 C10 C11 C12 -177.68(12) . . . . ?
O33 C10 C11 C13 3.3(2) . . . . ?
O43 Si39 C45 C48 53.20(13) . . . . ?
O43 Si39 C45 C46 -66.28(13) . . . . ?
O43 Si39 C45 C47 173.35(13) . . . . ?
O43 N42 C41 C3 -179.44(12) . . . . ?
O53 Si37 C55 C58 60.58(14) . . . . ?
O53 Si37 C55 C56 -60.23(14) . . . . ?
O53 Si37 C55 C57 179.32(12) . . . . ?
O53 N52 C51 C5 178.55(12) . . . . ?
O15 Si36 C17 C20 -173.54(14) . . . . ?
O15 Si36 C17 C18 65.60(15) . . . . ?
O15 Si36 C17 C19 -54.31(18) . . . . ?
O15 N14 C13 C11 -179.79(12) . . . . ?
O25 Si35 C27 C30 -67.56(15) . . . . ?
O25 Si35 C27 C28 53.66(16) . . . . ?
O25 Si35 C27 C29 172.24(16) . . . . ?
O25 N24 C23 C9 -179.69(12) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?
C9 C10 C11 C13 -179.69(13) . . . . ?
C10 C9 C23 N24 -153.15(14) . . . . ?
C10 C9 C8 C7 -1.6(2) . . . . ?
C10 C11 C13 N14 168.32(14) . . . . ?
C12 C7 C8 C9 -0.6(2) . . . . ?
C12 C11 C13 N14 -10.7(2) . . . . ?
C1 C7 C8 C9 178.94(13) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C4 C5 C51 N52 147.52(14) . . . . ?
C4 C3 C2 C1 -1.3(2) . . . . ?
C4 C3 C41 N42 -167.70(14) . . . . ?
C7 C12 C11 C10 -1.6(2) . . . . ?
C7 C12 C11 C13 177.38(13) . . . . ?
C7 C1 C6 C5 -178.53(13) . . . . ?
C7 C1 C2 C3 179.77(13) . . . . ?
C5 C4 C3 C2 2.1(2) . . . . ?
C5 C4 C3 C41 -176.48(13) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C3 C4 C5 C51 178.87(13) . . . . ?
C6 C1 C7 C12 -44.7(2) . . . . ?
C6 C1 C7 C8 135.82(14) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
C6 C5 C51 N52 -32.7(2) . . . . ?
C2 C1 C7 C12 134.80(15) . . . . ?
C2 C1 C7 C8 -44.70(19) . . . . ?
C2 C1 C6 C5 2.0(2) . . . . ?
C2 C3 C41 N42 13.7(2) . . . . ?
C11 C12 C7 C1 -177.27(13) . . . . ?
C11 C12 C7 C8 2.2(2) . . . . ?
C41 C3 C2 C1 177.29(13) . . . . ?
C23 C9 C10 O33 -0.8(2) . . . . ?
C23 C9 C10 C11 -177.83(13) . . . . ?
C23 C9 C8 C7 178.44(13) . . . . ?
C51 C5 C6 C1 179.03(13) . . . . ?
C8 C9 C10 O33 179.24(13) . . . . ?
C8 C9 C10 C11 2.3(2) . . . . ?
C8 C9 C23 N24 26.8(2) . . . . ?
C45 Si39 O43 N42 169.66(10) . . . . ?
C40 Si34 O33 C10 130.49(15) . . . . ?
C40 Si34 C35 C38 -57.26(15) . . . . ?
C40 Si34 C35 C36 -179.31(14) . . . . ?
C40 Si34 C35 C37 62.00(15) . . . . ?
C55 Si37 O53 N52 -82.96(11) . . . . ?
C17 Si36 O15 N14 -68.69(11) . . . . ?
C49 Si39 O43 N42 -69.61(11) . . . . ?
C49 Si39 C45 C48 -65.62(14) . . . . ?
C49 Si39 C45 C46 174.89(12) . . . . ?
C49 Si39 C45 C47 54.52(16) . . . . ?
C35 Si34 O33 C10 10.11(17) . . . . ?
C63 Si38 O61 C4 -164.74(12) . . . . ?
C21 Si36 O15 N14 55.62(12) . . . . ?
C21 Si36 C17 C20 63.49(17) . . . . ?
C21 Si36 C17 C18 -57.38(16) . . . . ?
C21 Si36 C17 C19 -177.29(18) . . . . ?
C59 Si37 O53 N52 157.80(10) . . . . ?
C59 Si37 C55 C58 173.18(12) . . . . ?
C59 Si37 C55 C56 52.38(15) . . . . ?
C59 Si37 C55 C57 -68.07(15) . . . . ?
C22 Si36 O15 N14 172.29(10) . . . . ?
C22 Si36 C17 C20 -60.78(17) . . . . ?
C22 Si36 C17 C18 178.35(14) . . . . ?
C22 Si36 C17 C19 58.44(19) . . . . ?
C60 Si37 O53 N52 40.27(12) . . . . ?
C60 Si37 C55 C58 -61.95(14) . . . . ?
C60 Si37 C55 C56 177.24(13) . . . . ?
C60 Si37 C55 C57 56.80(15) . . . . ?
C50 Si39 O43 N42 51.52(11) . . . . ?
C50 Si39 C45 C48 169.33(12) . . . . ?
C50 Si39 C45 C46 49.84(15) . . . . ?
C50 Si39 C45 C47 -70.53(16) . . . . ?
C27 Si35 O25 N24 70.38(12) . . . . ?
C67 Si38 O61 C4 76.16(13) . . . . ?
C67 Si38 C63 C66 -59.07(16) . . . . ?
C67 Si38 C63 C64 -177.65(13) . . . . ?
C67 Si38 C63 C65 62.45(16) . . . . ?
C31 Si35 O25 N24 -52.70(12) . . . . ?
C31 Si35 C27 C30 54.78(16) . . . . ?
C31 Si35 C27 C28 176.01(14) . . . . ?
C31 Si35 C27 C29 -65.42(19) . . . . ?
C68 Si38 O61 C4 -43.01(14) . . . . ?
C68 Si38 C63 C66 63.48(17) . . . . ?
C68 Si38 C63 C64 -55.11(15) . . . . ?
C68 Si38 C63 C65 -175.00(14) . . . . ?
C39 Si34 O33 C10 -113.27(16) . . . . ?
C39 Si34 C35 C38 179.90(12) . . . . ?
C39 Si34 C35 C36 57.85(16) . . . . ?
C39 Si34 C35 C37 -60.84(15) . . . . ?
C32 Si35 O25 N24 -170.57(11) . . . . ?
C32 Si35 C27 C30 179.69(14) . . . . ?
C32 Si35 C27 C28 -59.08(16) . . . . ?
C32 Si35 C27 C29 59.49(19) . . . . ?
