data_global
_audit_creation_date                               2018-07-27
_audit_creation_method                            'by CrystalStructure 4.1'
_audit_update_record                               ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic                      ?
_journal_date_from_coeditor                        ?
_journal_date_accepted                             ?
_journal_coeditor_code                             ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name                         'ENTER NAME'
_publ_contact_author_email                        'ENTER EMAIL ADDRESS'
_publ_contact_author_fax                          'ENTER FAX NUMBER'
_publ_contact_author_phone                        'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                           'ENTER JOURNAL NAME HERE'
_publ_requested_category
                                               'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name                      ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2014). CrystalStructure. Version 4.1. 
    Rigaku Corporation, Tokyo, Japan.

    Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
    SHELXS97

    Rigaku (1998). REQAB. 
    Rigaku Corporation, Tokyo, Japan.

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_8727-Nishinaka-B

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                             'C21 H27 B O2 Si'
_chemical_formula_moiety                          'C21 H27 B O2 Si'
_chemical_formula_weight                           350.34
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        monoclinic
_space_group_name_H-M_alt                         'P 1 21/n 1'
_space_group_name_Hall                            '-P 2yn'
_space_group_IT_number                             14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '1/2-X,1/2+Y,1/2-Z'
3   '-X,-Y,-Z'
4   '1/2+X,1/2-Y,1/2+Z'
#------------------------------------------------------------------------------
_cell_length_a                                     11.610(5)
_cell_length_b                                     11.921(5)
_cell_length_c                                     14.947(6)
_cell_angle_alpha                                  90.0000
_cell_angle_beta                                   93.993(6)
_cell_angle_gamma                                  90.0000
_cell_volume                                       2063.7(15)
_cell_formula_units_Z                              4
_cell_measurement_reflns_used                      6931
_cell_measurement_theta_min                        2.30
_cell_measurement_theta_max                        31.20
_cell_measurement_temperature                      100
#------------------------------------------------------------------------------
_exptl_crystal_description                         block
_exptl_crystal_colour                              colorless
_exptl_crystal_size_max                            0.180
_exptl_crystal_size_mid                            0.170
_exptl_crystal_size_min                            0.170
_exptl_crystal_density_diffrn                      1.128
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               752.00
_exptl_absorpt_coefficient_mu                      0.124
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details                    'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min                    0.754
_exptl_absorpt_correction_T_max                    0.979

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature                        100
_diffrn_radiation_type                            'Mo K\a'
_diffrn_radiation_wavelength                       0.71075
_diffrn_measurement_device_type                   'Rigaku Saturn724'
_diffrn_measurement_method                         ω
_diffrn_detector_area_resol_mean                   7.111
_diffrn_reflns_number                              32477
_diffrn_reflns_av_R_equivalents                    0.0835
_diffrn_reflns_theta_max                           27.490
_diffrn_reflns_theta_min                           3.223
_diffrn_reflns_theta_full                          27.490
_diffrn_measured_fraction_theta_max                0.998
_diffrn_measured_fraction_theta_full               0.998
_diffrn_reflns_Laue_measured_fraction_max          0.000
_diffrn_reflns_Laue_measured_fraction_full         0.000
_diffrn_reflns_point_group_measured_fraction_max   0.000
_diffrn_reflns_point_group_measured_fraction_full  0.000
_diffrn_reflns_limit_h_min                        -15
_diffrn_reflns_limit_h_max                         15
_diffrn_reflns_limit_k_min                        -15
_diffrn_reflns_limit_k_max                         15
_diffrn_reflns_limit_l_min                        -19
_diffrn_reflns_limit_l_max                         19
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                               4731
_reflns_number_gt                                  3665
_reflns_threshold_expression                       F²>2.0σ(F²)
_refine_ls_structure_factor_coef                   Fsqd
_refine_ls_R_factor_all                            0.0724
_refine_ls_R_factor_gt                             0.0544
_refine_ls_wR_factor_ref                           0.1496
_refine_ls_wR_factor_gt                            0.1382
_refine_ls_number_restraints                       0
_refine_ls_hydrogen_treatment                      constr
_refine_ls_number_reflns                           4731
_refine_ls_number_parameters                       226
_refine_ls_goodness_of_fit_ref                     1.093
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.0730P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens                     geom
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_refine_ls_shift/su_max                            0.000
_refine_diff_density_max                           0.40
_refine_diff_density_min                          -0.42
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.0033 0.0016 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'B' 'B'  0.0013 0.0007 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.0106 0.0060 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Si' 'Si'  0.0817 0.0704 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Si1 Si 0.76900(4) 0.80998(5) 0.27335(3) 0.01925(16) Uani 1 4 d . . .
 O1 O 0.27316(11) 0.58296(11) 0.41100(9) 0.0251(3) Uani 1 4 d . . .
 O2 O 0.38554(12) 0.49742(14) 0.31176(10) 0.0342(4) Uani 1 4 d . . .
 C1 C 0.63679(16) 0.77852(16) 0.33515(12) 0.0193(4) Uani 1 4 d . . .
 C2 C 0.55390(16) 0.69405(16) 0.32395(12) 0.0204(4) Uani 1 4 d . . .
 C3 C 0.46355(16) 0.68302(16) 0.38152(13) 0.0205(4) Uani 1 4 d . . .
 C4 C 0.45941(16) 0.75983(16) 0.45187(13) 0.0209(4) Uani 1 4 d . . .
 C5 C 0.54127(16) 0.84439(17) 0.46562(12) 0.0205(4) Uani 1 4 d . . .
 C6 C 0.63032(15) 0.85456(16) 0.40725(12) 0.0181(4) Uani 1 4 d . . .
 C7 C 0.72537(15) 0.93812(15) 0.41587(12) 0.0182(4) Uani 1 4 d . . .
 C8 C 0.73409(16) 1.02511(16) 0.47860(13) 0.0216(4) Uani 1 4 d . . .
 C9 C 0.82867(17) 1.09687(17) 0.48123(13) 0.0235(4) Uani 1 4 d . . .
 C10 C 0.91759(16) 1.08357(17) 0.42359(13) 0.0223(4) Uani 1 4 d . . .
 C11 C 0.90802(16) 0.99596(16) 0.36079(13) 0.0209(4) Uani 1 4 d . . .
 C12 C 0.81262(15) 0.92423(16) 0.35487(12) 0.0193(4) Uani 1 4 d . . .
 C13 C 1.02061(17) 1.16085(18) 0.42866(14) 0.0285(5) Uani 1 4 d . . .
 C14 C 0.73897(18) 0.86820(19) 0.15858(13) 0.0284(5) Uani 1 4 d . . .
 C15 C 0.86973(19) 0.68846(19) 0.27019(17) 0.0348(5) Uani 1 4 d . . .
 C16 C 0.22105(16) 0.47259(16) 0.39273(13) 0.0214(4) Uani 1 4 d . . .
 C17 C 0.27600(18) 0.43644(19) 0.30570(14) 0.0289(5) Uani 1 4 d . . .
 C18 C 0.2551(2) 0.39814(19) 0.47291(15) 0.0358(5) Uani 1 4 d . . .
 C19 C 0.09055(18) 0.4872(2) 0.38324(19) 0.0419(6) Uani 1 4 d . . .
 C20 C 0.3012(2) 0.3114(2) 0.29836(19) 0.0451(7) Uani 1 4 d . . .
 C21 C 0.2109(3) 0.4775(3) 0.22023(16) 0.0570(8) Uani 1 4 d . . .
 B1 B 0.37319(19) 0.58682(19) 0.36799(15) 0.0214(5) Uani 1 4 d . . .
 H1 H 0.55853 0.64234 0.27598 0.0245 Uiso 1 4 calc R . .
 H2 H 0.39902 0.75413 0.49138 0.0250 Uiso 1 4 calc R . .
 H3 H 0.53693 0.89507 0.51433 0.0246 Uiso 1 4 calc R . .
 H4 H 0.67564 1.03518 0.5193 0.0259 Uiso 1 4 calc R . .
 H5 H 0.83303 1.15665 0.52336 0.0282 Uiso 1 4 calc R . .
 H6 H 0.96781 0.98518 0.32137 0.0250 Uiso 1 4 calc R . .
 H7B H 1.06051 1.15607 0.48851 0.0342 Uiso 1 4 calc R . .
 H8C H 0.99476 1.23811 0.41723 0.0342 Uiso 1 4 calc R . .
 H9A H 1.07353 1.13861 0.38354 0.0342 Uiso 1 4 calc R . .
 H10C H 0.67612 0.92302 0.1591 0.0341 Uiso 1 4 calc R . .
 H11B H 0.71645 0.80727 0.11696 0.0341 Uiso 1 4 calc R . .
 H12A H 0.80853 0.90498 0.13925 0.0341 Uiso 1 4 calc R . .
 H13B H 0.94224 0.71299 0.24656 0.0417 Uiso 1 4 calc R . .
 H14C H 0.83452 0.62974 0.23139 0.0417 Uiso 1 4 calc R . .
 H15A H 0.88539 0.65877 0.33096 0.0417 Uiso 1 4 calc R . .
 H16A H 0.33923 0.38969 0.4788 0.0429 Uiso 1 4 calc R . .
 H17B H 0.21904 0.32426 0.4641 0.0429 Uiso 1 4 calc R . .
 H18C H 0.22889 0.4325 0.52749 0.0429 Uiso 1 4 calc R . .
 H19C H 0.05363 0.41377 0.37428 0.0503 Uiso 1 4 calc R . .
 H20B H 0.06944 0.53543 0.33157 0.0503 Uiso 1 4 calc R . .
 H21A H 0.06453 0.5219 0.43776 0.0503 Uiso 1 4 calc R . .
 H22A H 0.34275 0.28541 0.35385 0.0541 Uiso 1 4 calc R . .
 H23C H 0.34868 0.29817 0.24769 0.0541 Uiso 1 4 calc R . .
 H24B H 0.22837 0.27008 0.28884 0.0541 Uiso 1 4 calc R . .
 H25B H 0.13784 0.43657 0.21098 0.0684 Uiso 1 4 calc R . .
 H26A H 0.25777 0.46446 0.16916 0.0684 Uiso 1 4 calc R . .
 H27C H 0.19515 0.5579 0.2254 0.0684 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection
                                'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement
                                               'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction
                                               'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution                     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement                   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material
                                          'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics                     'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 C1 1.883(2) yes . .
Si1 C12 1.874(2) yes . .
Si1 C14 1.861(2) yes . .
Si1 C15 1.864(2) yes . .
O1 C16 1.466(2) yes . .
O1 B1 1.367(3) yes . .
O2 C17 1.462(3) yes . .
O2 B1 1.371(3) yes . .
C1 C2 1.395(3) yes . .
C1 C6 1.414(3) yes . .
C2 C3 1.408(3) yes . .
C3 C4 1.398(3) yes . .
C3 B1 1.558(3) yes . .
C4 C5 1.391(3) yes . .
C5 C6 1.404(3) yes . .
C6 C7 1.486(3) yes . .
C7 C8 1.397(3) yes . .
C7 C12 1.419(3) yes . .
C8 C9 1.390(3) yes . .
C9 C10 1.399(3) yes . .
C10 C11 1.403(3) yes . .
C10 C13 1.507(3) yes . .
C11 C12 1.397(3) yes . .
C16 C17 1.549(3) yes . .
C16 C18 1.521(3) yes . .
C16 C19 1.522(3) yes . .
C17 C20 1.525(3) yes . .
C17 C21 1.519(3) yes . .
C2 H1 0.950 no . .
C4 H2 0.950 no . .
C5 H3 0.950 no . .
C8 H4 0.950 no . .
C9 H5 0.950 no . .
C11 H6 0.950 no . .
C13 H7B 0.980 no . .
C13 H8C 0.980 no . .
C13 H9A 0.980 no . .
C14 H10C 0.980 no . .
C14 H11B 0.980 no . .
C14 H12A 0.980 no . .
C15 H13B 0.980 no . .
C15 H14C 0.980 no . .
C15 H15A 0.980 no . .
C18 H16A 0.980 no . .
C18 H17B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19C 0.980 no . .
C19 H20B 0.980 no . .
C19 H21A 0.980 no . .
C20 H22A 0.980 no . .
C20 H23C 0.980 no . .
C20 H24B 0.980 no . .
C21 H25B 0.980 no . .
C21 H26A 0.980 no . .
C21 H27C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Si1 C12 91.05(8) yes . . .
C1 Si1 C14 114.81(9) yes . . .
C1 Si1 C15 113.06(10) yes . . .
C12 Si1 C14 110.68(10) yes . . .
C12 Si1 C15 116.08(9) yes . . .
C14 Si1 C15 110.12(11) yes . . .
C16 O1 B1 107.20(15) yes . . .
C17 O2 B1 107.27(16) yes . . .
Si1 C1 C2 131.60(15) yes . . .
Si1 C1 C6 109.54(13) yes . . .
C2 C1 C6 118.77(17) yes . . .
C1 C2 C3 122.07(17) yes . . .
C2 C3 C4 117.68(17) yes . . .
C2 C3 B1 120.85(17) yes . . .
C4 C3 B1 121.45(18) yes . . .
C3 C4 C5 121.81(18) yes . . .
C4 C5 C6 119.74(18) yes . . .
C1 C6 C5 119.92(17) yes . . .
C1 C6 C7 114.67(16) yes . . .
C5 C6 C7 125.37(17) yes . . .
C6 C7 C8 125.07(17) yes . . .
C6 C7 C12 115.17(16) yes . . .
C8 C7 C12 119.75(17) yes . . .
C7 C8 C9 119.73(18) yes . . .
C8 C9 C10 121.88(18) yes . . .
C9 C10 C11 117.96(18) yes . . .
C9 C10 C13 121.11(18) yes . . .
C11 C10 C13 120.93(18) yes . . .
C10 C11 C12 121.55(18) yes . . .
Si1 C12 C7 109.27(13) yes . . .
Si1 C12 C11 131.55(15) yes . . .
C7 C12 C11 119.09(17) yes . . .
O1 C16 C17 102.55(15) yes . . .
O1 C16 C18 107.20(15) yes . . .
O1 C16 C19 108.04(16) yes . . .
C17 C16 C18 113.56(17) yes . . .
C17 C16 C19 114.78(18) yes . . .
C18 C16 C19 110.03(18) yes . . .
O2 C17 C16 102.53(16) yes . . .
O2 C17 C20 108.67(18) yes . . .
O2 C17 C21 105.76(19) yes . . .
C16 C17 C20 115.13(19) yes . . .
C16 C17 C21 114.00(19) yes . . .
C20 C17 C21 109.9(2) yes . . .
O1 B1 O2 113.00(18) yes . . .
O1 B1 C3 123.39(18) yes . . .
O2 B1 C3 123.61(19) yes . . .
C1 C2 H1 118.962 no . . .
C3 C2 H1 118.964 no . . .
C3 C4 H2 119.099 no . . .
C5 C4 H2 119.094 no . . .
C4 C5 H3 120.128 no . . .
C6 C5 H3 120.133 no . . .
C7 C8 H4 120.132 no . . .
C9 C8 H4 120.140 no . . .
C8 C9 H5 119.065 no . . .
C10 C9 H5 119.058 no . . .
C10 C11 H6 119.226 no . . .
C12 C11 H6 119.222 no . . .
C10 C13 H7B 109.470 no . . .
C10 C13 H8C 109.470 no . . .
C10 C13 H9A 109.472 no . . .
H7B C13 H8C 109.472 no . . .
H7B C13 H9A 109.471 no . . .
H8C C13 H9A 109.473 no . . .
Si1 C14 H10C 109.464 no . . .
Si1 C14 H11B 109.473 no . . .
Si1 C14 H12A 109.470 no . . .
H10C C14 H11B 109.477 no . . .
H10C C14 H12A 109.470 no . . .
H11B C14 H12A 109.474 no . . .
Si1 C15 H13B 109.474 no . . .
Si1 C15 H14C 109.478 no . . .
Si1 C15 H15A 109.472 no . . .
H13B C15 H14C 109.466 no . . .
H13B C15 H15A 109.466 no . . .
H14C C15 H15A 109.472 no . . .
C16 C18 H16A 109.472 no . . .
C16 C18 H17B 109.477 no . . .
C16 C18 H18C 109.474 no . . .
H16A C18 H17B 109.472 no . . .
H16A C18 H18C 109.472 no . . .
H17B C18 H18C 109.461 no . . .
C16 C19 H19C 109.473 no . . .
C16 C19 H20B 109.476 no . . .
C16 C19 H21A 109.474 no . . .
H19C C19 H20B 109.464 no . . .
H19C C19 H21A 109.466 no . . .
H20B C19 H21A 109.475 no . . .
C17 C20 H22A 109.465 no . . .
C17 C20 H23C 109.477 no . . .
C17 C20 H24B 109.475 no . . .
H22A C20 H23C 109.466 no . . .
H22A C20 H24B 109.471 no . . .
H23C C20 H24B 109.474 no . . .
C17 C21 H25B 109.476 no . . .
C17 C21 H26A 109.472 no . . .
C17 C21 H27C 109.474 no . . .
H25B C21 H26A 109.472 no . . .
H25B C21 H27C 109.475 no . . .
H26A C21 H27C 109.459 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Si1 C12 C7 -4.74(11) no . . . .
C1 Si1 C12 C11 178.94(16) no . . . .
C12 Si1 C1 C2 -174.00(16) no . . . .
C12 Si1 C1 C6 2.43(12) no . . . .
C14 Si1 C1 C2 72.57(18) no . . . .
C14 Si1 C1 C6 -111.00(12) no . . . .
C15 Si1 C1 C2 -54.93(18) no . . . .
C15 Si1 C1 C6 121.50(12) no . . . .
C14 Si1 C12 C7 112.36(12) no . . . .
C14 Si1 C12 C11 -63.96(17) no . . . .
C15 Si1 C12 C7 -121.18(12) no . . . .
C15 Si1 C12 C11 62.50(19) no . . . .
C16 O1 B1 O2 9.2(2) no . . . .
C16 O1 B1 C3 -170.91(15) no . . . .
B1 O1 C16 C17 -22.27(17) no . . . .
B1 O1 C16 C18 97.57(16) no . . . .
B1 O1 C16 C19 -143.88(14) no . . . .
C17 O2 B1 O1 9.3(2) no . . . .
C17 O2 B1 C3 -170.62(16) no . . . .
B1 O2 C17 C16 -22.36(19) no . . . .
B1 O2 C17 C20 -144.66(15) no . . . .
B1 O2 C17 C21 97.34(17) no . . . .
Si1 C1 C2 C3 176.86(12) no . . . .
Si1 C1 C6 C5 -177.25(11) no . . . .
Si1 C1 C6 C7 0.43(18) no . . . .
C2 C1 C6 C5 -0.3(3) no . . . .
C2 C1 C6 C7 177.39(14) no . . . .
C6 C1 C2 C3 0.7(3) no . . . .
C1 C2 C3 C4 -0.4(3) no . . . .
C1 C2 C3 B1 -179.21(15) no . . . .
C2 C3 C4 C5 -0.2(3) no . . . .
C2 C3 B1 O1 -168.19(17) no . . . .
C2 C3 B1 O2 11.7(3) no . . . .
C4 C3 B1 O1 13.1(3) no . . . .
C4 C3 B1 O2 -166.99(17) no . . . .
B1 C3 C4 C5 178.52(15) no . . . .
C3 C4 C5 C6 0.6(3) no . . . .
C4 C5 C6 C1 -0.4(3) no . . . .
C4 C5 C6 C7 -177.78(15) no . . . .
C1 C6 C7 C8 176.37(15) no . . . .
C1 C6 C7 C12 -4.4(2) no . . . .
C5 C6 C7 C8 -6.1(3) no . . . .
C5 C6 C7 C12 173.16(16) no . . . .
C6 C7 C8 C9 178.72(15) no . . . .
C6 C7 C12 Si1 5.99(19) no . . . .
C6 C7 C12 C11 -177.16(14) no . . . .
C8 C7 C12 Si1 -174.71(14) no . . . .
C8 C7 C12 C11 2.1(2) no . . . .
C12 C7 C8 C9 -0.5(3) no . . . .
C7 C8 C9 C10 -1.2(3) no . . . .
C8 C9 C10 C11 1.2(3) no . . . .
C8 C9 C10 C13 -178.79(16) no . . . .
C9 C10 C11 C12 0.5(3) no . . . .
C13 C10 C11 C12 -179.50(15) no . . . .
C10 C11 C12 Si1 173.87(15) no . . . .
C10 C11 C12 C7 -2.2(3) no . . . .
O1 C16 C17 O2 26.75(17) no . . . .
O1 C16 C17 C20 144.56(14) no . . . .
O1 C16 C17 C21 -87.04(17) no . . . .
C18 C16 C17 O2 -88.56(19) no . . . .
C18 C16 C17 C20 29.2(2) no . . . .
C18 C16 C17 C21 157.65(16) no . . . .
C19 C16 C17 O2 143.64(16) no . . . .
C19 C16 C17 C20 -98.55(19) no . . . .
C19 C16 C17 C21 29.9(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C4 3.051(2) no . .
O1 C21 3.154(3) no . .
O2 C2 3.049(3) no . .
O2 C18 3.163(3) no . .
C1 C4 2.799(3) no . .
C2 C5 2.786(3) no . .
C3 C6 2.824(3) no . .
C5 C8 3.103(3) no . .
C7 C10 2.822(3) no . .
C8 C11 2.792(3) no . .
C9 C12 2.791(3) no . .
C18 C20 2.891(4) no . .
C18 B1 3.114(3) no . .
C19 C20 3.524(4) no . .
C19 C21 2.894(4) no . .
C19 B1 3.512(3) no . .
C20 B1 3.528(4) no . .
C21 B1 3.090(4) no . .
C10 C10 3.499(3) no . 3_776
Si1 H1 3.1591 no . .
Si1 H6 3.1582 no . .
O1 H2 2.7382 no . .
O1 H16A 2.6106 no . .
O1 H17B 3.2565 no . .
O1 H18C 2.5764 no . .
O1 H19C 3.2666 no . .
O1 H20B 2.6332 no . .
O1 H21A 2.5868 no . .
O1 H27C 2.8733 no . .
O2 H1 2.7302 no . .
O2 H16A 2.8912 no . .
O2 H22A 2.6596 no . .
O2 H23C 2.5855 no . .
O2 H24B 3.2718 no . .
O2 H25B 3.2345 no . .
O2 H26A 2.5412 no . .
O2 H27C 2.5835 no . .
C1 H3 3.2984 no . .
C1 H10C 3.2043 no . .
C1 H11B 3.4683 no . .
C1 H14C 3.3640 no . .
C1 H15A 3.2245 no . .
C2 H2 3.2613 no . .
C3 H3 3.2895 no . .
C4 H1 3.2587 no . .
C5 H4 2.8418 no . .
C6 H1 3.2737 no . .
C6 H2 3.2705 no . .
C6 H4 2.7559 no . .
C7 H3 2.7684 no . .
C7 H5 3.2635 no . .
C7 H6 3.2842 no . .
C8 H3 2.8457 no . .
C9 H6 3.2603 no . .
C9 H7B 2.7774 no . .
C9 H8C 2.7794 no . .
C9 H9A 3.3226 no . .
C10 H4 3.2908 no . .
C11 H5 3.2599 no . .
C11 H7B 3.1545 no . .
C11 H8C 3.1528 no . .
C11 H9A 2.5708 no . .
C11 H12A 3.5976 no . .
C12 H4 3.2960 no . .
C12 H10C 3.2293 no . .
C12 H12A 3.2281 no . .
C12 H13B 3.4009 no . .
C12 H15A 3.3012 no . .
C13 H5 2.6792 no . .
C13 H6 2.6826 no . .
C14 H13B 3.2078 no . .
C14 H14C 3.2137 no . .
C15 H11B 3.1386 no . .
C15 H12A 3.2869 no . .
C16 H22A 2.7253 no . .
C16 H23C 3.4156 no . .
C16 H24B 2.8749 no . .
C16 H25B 2.8517 no . .
C16 H26A 3.3995 no . .
C16 H27C 2.6973 no . .
C17 H16A 2.6980 no . .
C17 H17B 2.8371 no . .
C17 H18C 3.3976 no . .
C17 H19C 2.8562 no . .
C17 H20B 2.7244 no . .
C17 H21A 3.4113 no . .
C18 H19C 2.6829 no . .
C18 H20B 3.3396 no . .
C18 H21A 2.6805 no . .
C18 H22A 2.5022 no . .
C18 H24B 3.1428 no . .
C19 H16A 3.3397 no . .
C19 H17B 2.6850 no . .
C19 H18C 2.6780 no . .
C19 H24B 3.4010 no . .
C19 H25B 2.7372 no . .
C19 H27C 2.8547 no . .
C20 H16A 2.8592 no . .
C20 H17B 2.7203 no . .
C20 H19C 3.3903 no . .
C20 H25B 2.6807 no . .
C20 H26A 2.6794 no . .
C20 H27C 3.3402 no . .
C21 H19C 3.1303 no . .
C21 H20B 2.5150 no . .
C21 H22A 3.3390 no . .
C21 H23C 2.6841 no . .
C21 H24B 2.6789 no . .
B1 H1 2.7151 no . .
B1 H2 2.7189 no . .
B1 H16A 2.9175 no . .
B1 H18C 3.5258 no . .
B1 H20B 3.5834 no . .
B1 H26A 3.4930 no . .
B1 H27C 2.8845 no . .
H1 H14C 3.3213 no . .
H2 H3 2.3297 no . .
H3 H4 2.3178 no . .
H4 H5 2.3290 no . .
H5 H7B 2.7273 no . .
H5 H8C 2.7203 no . .
H6 H7B 3.3429 no . .
H6 H8C 3.3436 no . .
H6 H9A 2.3572 no . .
H6 H12A 3.3231 no . .
H6 H13B 3.4381 no . .
H11B H13B 3.3437 no . .
H11B H14C 2.9928 no . .
H12A H13B 3.1423 no . .
H12A H14C 3.5631 no . .
H16A H19C 3.5772 no . .
H16A H21A 3.5720 no . .
H16A H22A 2.2463 no . .
H16A H24B 3.3530 no . .
H17B H19C 2.5040 no . .
H17B H20B 3.5775 no . .
H17B H21A 2.9708 no . .
H17B H22A 2.3071 no . .
H17B H24B 2.7075 no . .
H18C H19C 2.9640 no . .
H18C H20B 3.5712 no . .
H18C H21A 2.4939 no . .
H18C H22A 3.4693 no . .
H19C H24B 3.0069 no . .
H19C H25B 2.7055 no . .
H19C H27C 3.3336 no . .
H20B H25B 2.3383 no . .
H20B H26A 3.4826 no . .
H20B H27C 2.2456 no . .
H22A H25B 3.5720 no . .
H22A H26A 3.5736 no . .
H23C H25B 2.9712 no . .
H23C H26A 2.4998 no . .
H23C H27C 3.5766 no . .
H24B H25B 2.4956 no . .
H24B H26A 2.9616 no . .
H24B H27C 3.5734 no . .
O1 H5 3.5052 no . 3_676
O1 H11B 3.4504 no . 4_465
O1 H12A 3.4108 no . 4_465
O2 H6 2.7114 no . 2_645
O2 H9A 3.4312 no . 2_645
C1 H16A 3.4240 no . 3_666
C1 H17B 3.5506 no . 3_666
C1 H18C 3.5397 no . 3_666
C2 H6 3.3023 no . 2_645
C2 H9A 3.4066 no . 2_645
C2 H16A 3.2740 no . 3_666
C2 H18C 3.5758 no . 3_666
C3 H16A 3.1124 no . 3_666
C3 H24B 3.4258 no . 2_555
C3 H25B 3.4938 no . 2_555
C4 H4 2.9512 no . 3_676
C4 H5 3.5820 no . 3_676
C4 H16A 3.0625 no . 3_666
C4 H25B 3.3550 no . 2_555
C5 H3 3.2555 no . 3_676
C5 H4 2.9211 no . 3_676
C5 H16A 3.2002 no . 3_666
C5 H17B 3.5330 no . 3_666
C5 H22A 3.3140 no . 3_666
C5 H25B 3.4256 no . 2_555
C6 H16A 3.3794 no . 3_666
C6 H17B 3.2912 no . 3_666
C7 H7B 2.9981 no . 3_776
C7 H14C 3.2145 no . 2_655
C8 H2 3.1003 no . 3_676
C8 H3 3.2960 no . 3_676
C8 H7B 3.2296 no . 3_776
C8 H9A 3.5218 no . 3_776
C8 H14C 3.4196 no . 2_655
C8 H26A 2.8451 no . 4_565
C9 H2 3.2344 no . 3_676
C9 H7B 3.2971 no . 3_776
C9 H9A 3.5966 no . 3_776
C9 H11B 2.9347 no . 2_655
C9 H26A 3.0699 no . 4_565
C10 H1 3.0953 no . 2_655
C10 H7B 3.1473 no . 3_776
C10 H11B 3.1256 no . 2_655
C11 H1 2.7360 no . 2_655
C11 H7B 2.8944 no . 3_776
C11 H14C 3.4396 no . 2_655
C12 H7B 2.8436 no . 3_776
C12 H14C 3.2056 no . 2_655
C13 H1 3.1397 no . 2_655
C13 H11B 3.2902 no . 2_655
C13 H17B 3.0353 no . 1_665
C13 H19C 3.1530 no . 1_665
C13 H24B 3.5473 no . 1_665
C14 H2 3.5316 no . 4_564
C14 H8C 3.2595 no . 2_645
C14 H18C 3.0766 no . 4_564
C14 H19C 3.4415 no . 2_555
C15 H10C 3.3899 no . 2_645
C15 H20B 3.0413 no . 1_655
C15 H23C 3.5485 no . 2_655
C18 H12A 3.4439 no . 4_465
C18 H15A 3.5185 no . 3_666
C19 H8C 3.2238 no . 1_445
C19 H10C 3.2092 no . 2_545
C19 H15A 3.1948 no . 1_455
C19 H21A 3.3291 no . 3_566
C20 H13B 3.3131 no . 2_645
C20 H27C 3.0428 no . 2_545
C21 H4 3.0065 no . 4_464
C21 H9A 3.5915 no . 2_645
C21 H24B 3.5631 no . 2_555
B1 H24B 3.3575 no . 2_555
H1 C10 3.0953 no . 2_645
H1 C11 2.7360 no . 2_645
H1 C13 3.1397 no . 2_645
H1 H6 2.3788 no . 2_645
H1 H8C 3.1269 no . 2_645
H1 H9A 2.7438 no . 2_645
H1 H12A 3.4237 no . 2_645
H2 C8 3.1003 no . 3_676
H2 C9 3.2344 no . 3_676
H2 C14 3.5316 no . 4_465
H2 H4 2.6582 no . 3_676
H2 H5 2.8906 no . 3_676
H2 H11B 3.0176 no . 4_465
H2 H12A 3.1480 no . 4_465
H2 H16A 3.4906 no . 3_666
H3 C5 3.2555 no . 3_676
H3 C8 3.2960 no . 3_676
H3 H3 2.6695 no . 3_676
H3 H4 2.6195 no . 3_676
H3 H22A 3.1748 no . 3_666
H3 H27C 3.5826 no . 4_565
H4 C4 2.9512 no . 3_676
H4 C5 2.9211 no . 3_676
H4 C21 3.0065 no . 4_565
H4 H2 2.6582 no . 3_676
H4 H3 2.6195 no . 3_676
H4 H25B 2.9478 no . 4_565
H4 H26A 2.3726 no . 4_565
H4 H27C 3.2673 no . 4_565
H5 O1 3.5052 no . 3_676
H5 C4 3.5820 no . 3_676
H5 H2 2.8906 no . 3_676
H5 H6 3.5839 no . 3_776
H5 H11B 2.7902 no . 2_655
H5 H23C 3.3884 no . 4_565
H5 H26A 2.8040 no . 4_565
H6 O2 2.7114 no . 2_655
H6 C2 3.3023 no . 2_655
H6 H1 2.3788 no . 2_655
H6 H5 3.5839 no . 3_776
H6 H7B 3.3390 no . 3_776
H6 H23C 3.2986 no . 2_655
H6 H26A 3.1889 no . 2_655
H7B C7 2.9981 no . 3_776
H7B C8 3.2296 no . 3_776
H7B C9 3.2971 no . 3_776
H7B C10 3.1473 no . 3_776
H7B C11 2.8944 no . 3_776
H7B C12 2.8436 no . 3_776
H7B H6 3.3390 no . 3_776
H7B H15A 3.5088 no . 3_776
H7B H17B 2.7630 no . 1_665
H7B H19C 3.5128 no . 1_665
H8C C14 3.2595 no . 2_655
H8C C19 3.2238 no . 1_665
H8C H1 3.1269 no . 2_655
H8C H10C 3.1275 no . 2_655
H8C H11B 2.6037 no . 2_655
H8C H17B 2.8411 no . 1_665
H8C H19C 2.3077 no . 1_665
H8C H21A 3.4872 no . 1_665
H8C H24B 3.4509 no . 1_665
H9A O2 3.4312 no . 2_655
H9A C2 3.4066 no . 2_655
H9A C8 3.5218 no . 3_776
H9A C9 3.5966 no . 3_776
H9A C21 3.5915 no . 2_655
H9A H1 2.7438 no . 2_655
H9A H17B 2.9864 no . 1_665
H9A H19C 3.2905 no . 1_665
H9A H24B 2.8365 no . 1_665
H9A H26A 2.9969 no . 2_655
H9A H27C 3.3762 no . 2_655
H10C C15 3.3899 no . 2_655
H10C C19 3.2092 no . 2_555
H10C H8C 3.1275 no . 2_645
H10C H14C 2.9657 no . 2_655
H10C H15A 2.9060 no . 2_655
H10C H18C 2.7165 no . 4_564
H10C H19C 2.6816 no . 2_555
H10C H20B 3.1620 no . 2_555
H10C H21A 3.2754 no . 2_555
H10C H21A 3.5296 no . 4_564
H11B O1 3.4504 no . 4_564
H11B C9 2.9347 no . 2_645
H11B C10 3.1256 no . 2_645
H11B C13 3.2902 no . 2_645
H11B H2 3.0176 no . 4_564
H11B H5 2.7902 no . 2_645
H11B H8C 2.6037 no . 2_645
H11B H18C 3.3852 no . 4_564
H11B H19C 3.3939 no . 2_555
H12A O1 3.4108 no . 4_564
H12A C18 3.4439 no . 4_564
H12A H1 3.4237 no . 2_655
H12A H2 3.1480 no . 4_564
H12A H16A 3.4625 no . 4_564
H12A H18C 2.6803 no . 4_564
H13B C20 3.3131 no . 2_655
H13B H20B 2.8310 no . 1_655
H13B H22A 3.1226 no . 2_655
H13B H23C 2.6271 no . 2_655
H13B H27C 3.5028 no . 1_655
H14C C7 3.2145 no . 2_645
H14C C8 3.4196 no . 2_645
H14C C11 3.4396 no . 2_645
H14C C12 3.2056 no . 2_645
H14C H10C 2.9657 no . 2_645
H14C H20B 3.2212 no . 1_655
H15A C18 3.5185 no . 3_666
H15A C19 3.1948 no . 1_655
H15A H7B 3.5088 no . 3_776
H15A H10C 2.9060 no . 2_645
H15A H17B 3.3781 no . 3_666
H15A H18C 2.7949 no . 3_666
H15A H19C 3.5480 no . 1_655
H15A H20B 2.5933 no . 1_655
H15A H21A 3.0123 no . 1_655
H16A C1 3.4240 no . 3_666
H16A C2 3.2740 no . 3_666
H16A C3 3.1124 no . 3_666
H16A C4 3.0625 no . 3_666
H16A C5 3.2002 no . 3_666
H16A C6 3.3794 no . 3_666
H16A H2 3.4906 no . 3_666
H16A H12A 3.4625 no . 4_465
H17B C1 3.5506 no . 3_666
H17B C5 3.5330 no . 3_666
H17B C6 3.2912 no . 3_666
H17B C13 3.0353 no . 1_445
H17B H7B 2.7630 no . 1_445
H17B H8C 2.8411 no . 1_445
H17B H9A 2.9864 no . 1_445
H17B H15A 3.3781 no . 3_666
H18C C1 3.5397 no . 3_666
H18C C2 3.5758 no . 3_666
H18C C14 3.0766 no . 4_465
H18C H10C 2.7165 no . 4_465
H18C H11B 3.3852 no . 4_465
H18C H12A 2.6803 no . 4_465
H18C H15A 2.7949 no . 3_666
H18C H21A 3.5237 no . 3_566
H19C C13 3.1530 no . 1_445
H19C C14 3.4415 no . 2_545
H19C H7B 3.5128 no . 1_445
H19C H8C 2.3077 no . 1_445
H19C H9A 3.2905 no . 1_445
H19C H10C 2.6816 no . 2_545
H19C H11B 3.3939 no . 2_545
H19C H15A 3.5480 no . 1_455
H19C H21A 3.3015 no . 3_566
H20B C15 3.0413 no . 1_455
H20B H10C 3.1620 no . 2_545
H20B H13B 2.8310 no . 1_455
H20B H14C 3.2212 no . 1_455
H20B H15A 2.5933 no . 1_455
H20B H23C 3.5035 no . 2_555
H21A C19 3.3291 no . 3_566
H21A H8C 3.4872 no . 1_445
H21A H10C 3.2754 no . 2_545
H21A H10C 3.5296 no . 4_465
H21A H15A 3.0123 no . 1_455
H21A H18C 3.5237 no . 3_566
H21A H19C 3.3015 no . 3_566
H21A H21A 2.5235 no . 3_566
H22A C5 3.3140 no . 3_666
H22A H3 3.1748 no . 3_666
H22A H13B 3.1226 no . 2_645
H22A H27C 2.9799 no . 2_545
H23C C15 3.5485 no . 2_645
H23C H5 3.3884 no . 4_464
H23C H6 3.2986 no . 2_645
H23C H13B 2.6271 no . 2_645
H23C H20B 3.5035 no . 2_545
H23C H27C 2.9416 no . 2_545
H24B C3 3.4258 no . 2_545
H24B C13 3.5473 no . 1_445
H24B C21 3.5631 no . 2_545
H24B B1 3.3575 no . 2_545
H24B H8C 3.4509 no . 1_445
H24B H9A 2.8365 no . 1_445
H24B H27C 2.6940 no . 2_545
H25B C3 3.4938 no . 2_545
H25B C4 3.3550 no . 2_545
H25B C5 3.4256 no . 2_545
H25B H4 2.9478 no . 4_464
H26A C8 2.8451 no . 4_464
H26A C9 3.0699 no . 4_464
H26A H4 2.3726 no . 4_464
H26A H5 2.8040 no . 4_464
H26A H6 3.1889 no . 2_645
H26A H9A 2.9969 no . 2_645
H27C C20 3.0428 no . 2_555
H27C H3 3.5826 no . 4_464
H27C H4 3.2673 no . 4_464
H27C H9A 3.3762 no . 2_645
H27C H13B 3.5028 no . 1_455
H27C H22A 2.9799 no . 2_555
H27C H23C 2.9416 no . 2_555
H27C H24B 2.6940 no . 2_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
