#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:17:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205548.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_7205548
loop_
_publ_author_name
'Sarkar, Arindam'
'Tham, Fook S.'
'Haddon, Robert C.'
_publ_section_title
;
 Synthesis, crystallization, electrochemistry and single crystal X-ray
 analysis of a methoxy-substituted-tris-phenalenyl based neutral
 radical
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1574
_journal_paper_doi               10.1039/c0jm02397c
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C70.72 H56.44 B Cl3.44 O12 Si'
_chemical_formula_weight         1259.09
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1662(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1909(2)
_cell_length_b                   41.2909(5)
_cell_length_c                   11.6570(2)
_cell_measurement_reflns_used    8983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.43
_cell_measurement_theta_min      2.34
_cell_volume                     6128.02(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            159213
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.8985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             2617
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         20371
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0747P)²+3.5789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                15082
_reflns_number_total             20371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0JM02397C.TXT
_cod_data_source_block           rh140_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6128.01(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205548
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.02522(3) 0.367534(9) 0.13675(3) 0.01802(8) Uani 1 1 d . . .
O1 O -0.07588(9) 0.38350(2) 0.02097(9) 0.0198(2) Uani 1 1 d . . .
C1 C -0.07717(12) 0.41125(3) -0.03357(12) 0.0180(3) Uani 1 1 d . . .
C2 C -0.17430(12) 0.42160(4) -0.10758(13) 0.0211(3) Uani 1 1 d . . .
H2 H -0.2349 0.4084 -0.1166 0.025 Uiso 1 1 calc R . .
C3 C -0.18159(12) 0.45054(4) -0.16648(13) 0.0214(3) Uani 1 1 d . . .
C3A C -0.09031(12) 0.47067(4) -0.15815(12) 0.0198(3) Uani 1 1 d . . .
O3" O -0.27156(9) 0.46261(3) -0.23570(10) 0.0279(2) Uani 1 1 d . . .
C3" C -0.36627(14) 0.44480(5) -0.24092(18) 0.0363(4) Uani 1 1 d . . .
H3"1 H -0.3634 0.4239 -0.2796 0.054 Uiso 1 1 calc R . .
H3"2 H -0.4269 0.4572 -0.2866 0.054 Uiso 1 1 calc R . .
H3"3 H -0.3731 0.4412 -0.1602 0.054 Uiso 1 1 calc R . .
C4 C -0.09634(14) 0.50019(4) -0.21886(13) 0.0243(3) Uani 1 1 d . . .
H4 H -0.1621 0.5075 -0.2667 0.029 Uiso 1 1 calc R . .
C5 C -0.00727(14) 0.51864(4) -0.20959(14) 0.0268(3) Uani 1 1 d . . .
H5 H -0.0121 0.5385 -0.2519 0.032 Uiso 1 1 calc R . .
C6 C 0.08941(14) 0.50842(4) -0.13888(14) 0.0247(3) Uani 1 1 d . . .
H6 H 0.1503 0.5212 -0.1338 0.030 Uiso 1 1 calc R . .
C6A C 0.09747(12) 0.47938(3) -0.07521(13) 0.0198(3) Uani 1 1 d . . .
C7 C 0.19542(12) 0.46851(4) 0.00285(13) 0.0206(3) Uani 1 1 d . . .
O7" O 0.27578(9) 0.48924(3) 0.01280(11) 0.0267(2) Uani 1 1 d . . .
C7" C 0.37561(14) 0.47990(5) 0.08923(18) 0.0341(4) Uani 1 1 d . . .
H7"1 H 0.3690 0.4769 0.1704 0.051 Uiso 1 1 calc R . .
H7"2 H 0.4275 0.4968 0.0888 0.051 Uiso 1 1 calc R . .
H7"3 H 0.3985 0.4595 0.0607 0.051 Uiso 1 1 calc R . .
C8 C 0.20276(12) 0.43949(3) 0.06233(13) 0.0196(3) Uani 1 1 d . . .
H8 H 0.2686 0.4324 0.1109 0.023 Uiso 1 1 calc R . .
C9 C 0.11236(12) 0.42019(3) 0.05105(12) 0.0172(2) Uani 1 1 d . . .
O9 O 0.12345(8) 0.39286(2) 0.10962(9) 0.01859(19) Uani 1 1 d . . .
C9A C 0.01382(11) 0.43039(3) -0.02117(12) 0.0169(2) Uani 1 1 d . . .
C9B C 0.00711(12) 0.46003(3) -0.08486(12) 0.0182(3) Uani 1 1 d . . .
O11 O -0.07023(9) 0.34222(2) 0.17426(10) 0.0221(2) Uani 1 1 d . . .
C11 C -0.08178(12) 0.31107(4) 0.16064(13) 0.0210(3) Uani 1 1 d . . .
C12 C -0.15003(13) 0.29556(4) 0.21922(15) 0.0244(3) Uani 1 1 d . . .
H12 H -0.1872 0.3080 0.2636 0.029 Uiso 1 1 calc R . .
C13 C -0.16231(13) 0.26253(4) 0.21161(15) 0.0253(3) Uani 1 1 d . . .
C13A C -0.11000(13) 0.24318(4) 0.14138(15) 0.0251(3) Uani 1 1 d . . .
O13" O -0.22268(11) 0.24548(3) 0.26630(13) 0.0342(3) Uani 1 1 d . . .
C13" C -0.28264(18) 0.26276(5) 0.3329(2) 0.0421(5) Uani 1 1 d . . .
H13A H -0.2349 0.2747 0.3976 0.063 Uiso 1 1 calc R . .
H13B H -0.3238 0.2474 0.3663 0.063 Uiso 1 1 calc R . .
H13C H -0.3301 0.2780 0.2805 0.063 Uiso 1 1 calc R . .
C14 C -0.12198(15) 0.20952(4) 0.13304(18) 0.0319(4) Uani 1 1 d . . .
H14 H -0.1642 0.1988 0.1760 0.038 Uiso 1 1 calc R . .
C15 C -0.07250(16) 0.19173(4) 0.06227(19) 0.0345(4) Uani 1 1 d . . .
H15 H -0.0804 0.1689 0.0579 0.041 Uiso 1 1 calc R . .
C16 C -0.01159(14) 0.20710(4) -0.00214(17) 0.0288(3) Uani 1 1 d . . .
H16 H 0.0209 0.1947 -0.0513 0.035 Uiso 1 1 calc R . .
C16A C 0.00242(13) 0.24077(4) 0.00471(14) 0.0229(3) Uani 1 1 d . . .
C17 C 0.06526(12) 0.25772(4) -0.06067(13) 0.0214(3) Uani 1 1 d . . .
O17" O 0.10620(10) 0.23872(3) -0.13099(11) 0.0280(2) Uani 1 1 d . . .
C17" C 0.17008(15) 0.25392(4) -0.19830(17) 0.0315(4) Uani 1 1 d . . .
H17A H 0.1286 0.2703 -0.2511 0.047 Uiso 1 1 calc R . .
H17B H 0.1945 0.2375 -0.2458 0.047 Uiso 1 1 calc R . .
H17C H 0.2308 0.2643 -0.1439 0.047 Uiso 1 1 calc R . .
C18 C 0.08018(12) 0.29053(4) -0.05035(13) 0.0207(3) Uani 1 1 d . . .
H18 H 0.1210 0.3012 -0.0951 0.025 Uiso 1 1 calc R . .
C19 C 0.03479(12) 0.30862(3) 0.02707(12) 0.0183(3) Uani 1 1 d . . .
O19 O 0.05486(9) 0.33954(2) 0.03571(9) 0.0204(2) Uani 1 1 d . . .
C19A C -0.03009(12) 0.29316(3) 0.08957(13) 0.0195(3) Uani 1 1 d . . .
C19B C -0.04590(12) 0.25917(3) 0.07831(14) 0.0214(3) Uani 1 1 d . . .
O21 O -0.00792(9) 0.39665(2) 0.23204(9) 0.0198(2) Uani 1 1 d . . .
C21 C 0.00486(12) 0.39392(3) 0.34638(13) 0.0182(3) Uani 1 1 d . . .
C22 C -0.05573(12) 0.41460(3) 0.39934(13) 0.0199(3) Uani 1 1 d . . .
H22 H -0.1058 0.4288 0.3512 0.024 Uiso 1 1 calc R . .
C23 C -0.04208(12) 0.41406(3) 0.52012(13) 0.0203(3) Uani 1 1 d . . .
C23A C 0.03517(12) 0.39315(3) 0.59620(13) 0.0202(3) Uani 1 1 d . . .
O23" O -0.09753(9) 0.43220(3) 0.57760(10) 0.0263(2) Uani 1 1 d . . .
C23" C -0.17844(15) 0.45293(4) 0.50668(16) 0.0314(4) Uani 1 1 d . . .
H23A H -0.1461 0.4695 0.4674 0.047 Uiso 1 1 calc R . .
H23B H -0.2167 0.4634 0.5581 0.047 Uiso 1 1 calc R . .
H23C H -0.2273 0.4399 0.4465 0.047 Uiso 1 1 calc R . .
C24 C 0.05055(14) 0.39254(4) 0.71976(14) 0.0253(3) Uani 1 1 d . . .
H24 H 0.0098 0.4062 0.7557 0.030 Uiso 1 1 calc R . .
C25 C 0.12496(15) 0.37205(4) 0.79016(14) 0.0284(3) Uani 1 1 d . . .
H25 H 0.1347 0.3718 0.8738 0.034 Uiso 1 1 calc R . .
C26 C 0.18527(14) 0.35200(4) 0.73845(14) 0.0253(3) Uani 1 1 d . . .
H26 H 0.2364 0.3382 0.7873 0.030 Uiso 1 1 calc R . .
C26A C 0.17139(12) 0.35190(4) 0.61519(13) 0.0214(3) Uani 1 1 d . . .
C27 C 0.23313(12) 0.33150(4) 0.55819(14) 0.0219(3) Uani 1 1 d . . .
C27" C 0.36528(15) 0.29070(4) 0.58451(17) 0.0324(4) Uani 1 1 d . . .
H27A H 0.3194 0.2758 0.5288 0.049 Uiso 1 1 calc R . .
H27B H 0.4120 0.2783 0.6487 0.049 Uiso 1 1 calc R . .
H27C H 0.4074 0.3033 0.5424 0.049 Uiso 1 1 calc R . .
O27" O 0.30210(10) 0.31236(3) 0.63385(10) 0.0291(3) Uani 1 1 d . . .
C28 C 0.21898(12) 0.33180(4) 0.43725(13) 0.0212(3) Uani 1 1 d . . .
H28 H 0.2622 0.3188 0.4022 0.025 Uiso 1 1 calc R . .
C29 C 0.13976(12) 0.35155(3) 0.36487(13) 0.0186(3) Uani 1 1 d . . .
O29 O 0.12548(9) 0.34934(2) 0.25008(9) 0.0205(2) Uani 1 1 d . . .
C29A C 0.07854(12) 0.37226(3) 0.41680(12) 0.0180(3) Uani 1 1 d . . .
C29B C 0.09522(12) 0.37242(3) 0.54255(12) 0.0186(3) Uani 1 1 d . . .
B1' B 0.51758(14) 0.38600(4) 0.37395(16) 0.0225(3) Uani 1 1 d . . .
C1' C 0.43493(12) 0.41326(4) 0.39909(14) 0.0220(3) Uani 1 1 d . . .
C2' C 0.32553(12) 0.41061(4) 0.36653(15) 0.0243(3) Uani 1 1 d . . .
H2' H 0.2945 0.3920 0.3234 0.029 Uiso 1 1 calc R . .
C3' C 0.25994(13) 0.43413(4) 0.39458(16) 0.0281(3) Uani 1 1 d . . .
H3' H 0.1859 0.4313 0.3701 0.034 Uiso 1 1 calc R . .
C4' C 0.30185(14) 0.46154(4) 0.45774(16) 0.0293(3) Uani 1 1 d . . .
H4' H 0.2573 0.4775 0.4773 0.035 Uiso 1 1 calc R . .
C5' C 0.41007(14) 0.46525(4) 0.49201(16) 0.0291(3) Uani 1 1 d . . .
H5' H 0.4403 0.4840 0.5350 0.035 Uiso 1 1 calc R . .
C6' C 0.47446(13) 0.44159(4) 0.46343(15) 0.0257(3) Uani 1 1 d . . .
H6' H 0.5484 0.4446 0.4883 0.031 Uiso 1 1 calc R . .
C7' C 0.58849(12) 0.40081(4) 0.28960(14) 0.0243(3) Uani 1 1 d . . .
C8' C 0.58628(13) 0.43298(4) 0.25152(15) 0.0276(3) Uani 1 1 d . . .
H8' H 0.5425 0.4480 0.2777 0.033 Uiso 1 1 calc R . .
C9' C 0.64616(15) 0.44399(5) 0.17616(17) 0.0350(4) Uani 1 1 d . . .
H9' H 0.6425 0.4661 0.1525 0.042 Uiso 1 1 calc R . .
C10' C 0.71016(15) 0.42289(5) 0.13648(16) 0.0361(4) Uani 1 1 d . . .
H10' H 0.7505 0.4303 0.0851 0.043 Uiso 1 1 calc R . .
C11' C 0.71541(15) 0.39066(5) 0.17197(18) 0.0357(4) Uani 1 1 d . . .
H11' H 0.7597 0.3759 0.1453 0.043 Uiso 1 1 calc R . .
C12' C 0.65548(14) 0.38007(5) 0.24678(17) 0.0310(4) Uani 1 1 d . . .
H12' H 0.6598 0.3579 0.2700 0.037 Uiso 1 1 calc R . .
C13' C 0.58937(13) 0.37466(4) 0.50522(15) 0.0241(3) Uani 1 1 d . . .
C14' C 0.69933(13) 0.37532(4) 0.54276(15) 0.0268(3) Uani 1 1 d . . .
H14' H 0.7374 0.3829 0.4892 0.032 Uiso 1 1 calc R . .
C15' C 0.75492(14) 0.36525(4) 0.65607(17) 0.0316(4) Uani 1 1 d . . .
H15' H 0.8294 0.3665 0.6786 0.038 Uiso 1 1 calc R . .
C16' C 0.70257(16) 0.35345(4) 0.73589(17) 0.0348(4) Uani 1 1 d . . .
H16' H 0.7405 0.3460 0.8122 0.042 Uiso 1 1 calc R . .
C17' C 0.59313(16) 0.35272(5) 0.70208(17) 0.0351(4) Uani 1 1 d . . .
H17' H 0.5557 0.3448 0.7557 0.042 Uiso 1 1 calc R . .
C18' C 0.53857(14) 0.36357(4) 0.58988(16) 0.0296(3) Uani 1 1 d . . .
H18' H 0.4640 0.3635 0.5696 0.035 Uiso 1 1 calc R . .
C19' C 0.45599(12) 0.35428(4) 0.30180(14) 0.0230(3) Uani 1 1 d . . .
C20' C 0.47576(14) 0.32218(4) 0.33975(15) 0.0264(3) Uani 1 1 d . . .
H20' H 0.5278 0.3180 0.4117 0.032 Uiso 1 1 calc R . .
C21' C 0.42175(15) 0.29595(4) 0.27564(17) 0.0311(4) Uani 1 1 d . . .
H21' H 0.4376 0.2745 0.3044 0.037 Uiso 1 1 calc R . .
C22' C 0.34556(14) 0.30107(4) 0.17078(17) 0.0308(4) Uani 1 1 d . . .
H22' H 0.3076 0.2833 0.1282 0.037 Uiso 1 1 calc R . .
C23' C 0.32511(14) 0.33249(5) 0.12831(17) 0.0320(4) Uani 1 1 d . . .
H23' H 0.2733 0.3364 0.0560 0.038 Uiso 1 1 calc R . .
C24' C 0.38079(14) 0.35827(4) 0.19208(16) 0.0287(3) Uani 1 1 d . . .
H24' H 0.3675 0.3795 0.1602 0.034 Uiso 1 1 calc R . .
C1S C 0.6524(9) 0.57677(15) 0.2671(6) 0.050(2) Uani 0.61 1 d PDU A 1
H1SA H 0.7231 0.5864 0.2968 0.060 Uiso 0.61 1 calc PR A 1
H1SB H 0.6154 0.5784 0.3307 0.060 Uiso 0.61 1 calc PR A 1
Cl1S Cl 0.58115(15) 0.59784(6) 0.1390(2) 0.0534(4) Uani 0.61 1 d PDU A 1
Cl2S Cl 0.66325(14) 0.53573(4) 0.22930(17) 0.0535(4) Uani 0.61 1 d PDU A 1
C1D C 0.6441(13) 0.5787(3) 0.2568(9) 0.043(4) Uani 0.26 1 d PDU B 2
H1D1 H 0.6954 0.5954 0.2962 0.052 Uiso 0.26 1 calc PR B 2
H1D2 H 0.5959 0.5748 0.3078 0.052 Uiso 0.26 1 calc PR B 2
Cl1D Cl 0.5704(7) 0.5939(2) 0.1176(7) 0.097(3) Uani 0.26 1 d PDU B 2
Cl2D Cl 0.7123(5) 0.54237(15) 0.2462(5) 0.098(2) Uani 0.26 1 d PDU B 2
C2S C 0.5230(4) 0.17751(18) 0.5086(5) 0.0406(12) Uani 0.38 1 d PU C 3
H2SA H 0.5116 0.1543 0.4886 0.049 Uiso 0.38 1 calc PR C 3
H2SB H 0.5109 0.1810 0.5880 0.049 Uiso 0.38 1 calc PR C 3
Cl3S Cl 0.4349(3) 0.20034(14) 0.4048(3) 0.1139(19) Uani 0.38 1 d PU C 3
Cl4S Cl 0.65138(11) 0.18781(5) 0.51304(15) 0.0578(4) Uani 0.38 1 d PU C 3
C2D C 0.5410(3) 0.19777(13) 0.5248(4) 0.0362(9) Uani 0.47 1 d PU D 4
H2DA H 0.5191 0.1884 0.5928 0.043 Uiso 0.47 1 calc PR D 4
H2DB H 0.6051 0.1863 0.5180 0.043 Uiso 0.47 1 calc PR D 4
Cl3D Cl 0.56793(8) 0.23940(3) 0.54938(9) 0.0427(2) Uani 0.47 1 d PU D 4
Cl4D Cl 0.43981(18) 0.19258(6) 0.39282(19) 0.0428(4) Uani 0.47 1 d PU D 4
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 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O9 Si1 O1 94.91(5) . . ?
O9 Si1 O19 88.12(5) . . ?
O1 Si1 O19 89.38(5) . . ?
O9 Si1 O21 91.35(5) . . ?
O1 Si1 O21 87.98(5) . . ?
O19 Si1 O21 177.26(6) . . ?
O9 Si1 O29 86.84(5) . . ?
O1 Si1 O29 176.91(5) . . ?
O19 Si1 O29 88.13(5) . . ?
O21 Si1 O29 94.52(5) . . ?
O9 Si1 O11 176.26(6) . . ?
O1 Si1 O11 88.02(5) . . ?
O19 Si1 O11 94.24(5) . . ?
O21 Si1 O11 86.43(5) . . ?
O29 Si1 O11 90.33(5) . . ?
C1 O1 Si1 127.74(10) . . ?
O1 C1 C2 117.18(13) . . ?
O1 C1 C9A 122.52(13) . . ?
C2 C1 C9A 120.31(13) . . ?
C3 C2 C1 120.30(14) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
O3" C3 C2 124.04(15) . . ?
O3" C3 C3A 114.61(13) . . ?
C2 C3 C3A 121.35(14) . . ?
C4 C3A C9B 119.86(14) . . ?
C4 C3A C3 122.01(14) . . ?
C9B C3A C3 118.13(13) . . ?
C3 O3" C3" 117.19(14) . . ?
O3" C3" H3"1 109.5 . . ?
O3" C3" H3"2 109.5 . . ?
H3"1 C3" H3"2 109.5 . . ?
O3" C3" H3"3 109.5 . . ?
H3"1 C3" H3"3 109.5 . . ?
H3"2 C3" H3"3 109.5 . . ?
C5 C4 C3A 120.38(15) . . ?
C5 C4 H4 119.8 . . ?
C3A C4 H4 119.8 . . ?
C4 C5 C6 120.57(14) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C6A 120.34(15) . . ?
C5 C6 H6 119.8 . . ?
C6A C6 H6 119.8 . . ?
C6 C6A C9B 119.74(14) . . ?
C6 C6A C7 122.14(14) . . ?
C9B C6A C7 118.10(13) . . ?
O7" C7 C8 124.17(14) . . ?
O7" C7 C6A 114.34(13) . . ?
C8 C7 C6A 121.47(13) . . ?
C7 O7" C7" 117.20(13) . . ?
O7" C7" H7"1 109.5 . . ?
O7" C7" H7"2 109.5 . . ?
H7"1 C7" H7"2 109.5 . . ?
O7" C7" H7"3 109.5 . . ?
H7"1 C7" H7"3 109.5 . . ?
H7"2 C7" H7"3 109.5 . . ?
C7 C8 C9 119.91(14) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
O9 C9 C8 117.54(13) . . ?
O9 C9 C9A 121.83(13) . . ?
C8 C9 C9A 120.63(13) . . ?
C9 O9 Si1 128.37(10) . . ?
C1 C9A C9 121.19(12) . . ?
C1 C9A C9B 119.53(13) . . ?
C9 C9A C9B 119.25(13) . . ?
C3A C9B C6A 119.09(13) . . ?
C3A C9B C9A 120.35(13) . . ?
C6A C9B C9A 120.56(13) . . ?
C11 O11 Si1 128.30(10) . . ?
O11 C11 C19A 122.05(13) . . ?
O11 C11 C12 117.19(13) . . ?
C19A C11 C12 120.75(13) . . ?
C13 C12 C11 119.77(14) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
O13" C13 C12 124.38(15) . . ?
O13" C13 C13A 114.23(14) . . ?
C12 C13 C13A 121.38(14) . . ?
C14 C13A C19B 119.84(14) . . ?
C14 C13A C13 121.84(14) . . ?
C19B C13A C13 118.32(14) . . ?
C13 O13" C13" 118.41(14) . . ?
O13" C13" H13A 109.5 . . ?
O13" C13" H13B 109.5 . . ?
H13A C13" H13B 109.5 . . ?
O13" C13" H13C 109.5 . . ?
H13A C13" H13C 109.5 . . ?
H13B C13" H13C 109.5 . . ?
C15 C14 C13A 120.32(15) . . ?
C15 C14 H14 119.8 . . ?
C13A C14 H14 119.8 . . ?
C16 C15 C14 120.52(15) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C16A 120.58(15) . . ?
C15 C16 H16 119.7 . . ?
C16A C16 H16 119.7 . . ?
C16 C16A C19B 119.54(14) . . ?
C16 C16A C17 122.38(14) . . ?
C19B C16A C17 118.08(13) . . ?
O17" C17 C18 123.97(14) . . ?
O17" C17 C16A 114.57(13) . . ?
C18 C17 C16A 121.45(13) . . ?
C17 O17" C17" 117.64(13) . . ?
O17" C17" H17A 109.5 . . ?
O17" C17" H17B 109.5 . . ?
H17A C17" H17B 109.5 . . ?
O17" C17" H17C 109.5 . . ?
H17A C17" H17C 109.5 . . ?
H17B C17" H17C 109.5 . . ?
C17 C18 C19 120.10(13) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
O19 C19 C19A 122.76(12) . . ?
O19 C19 C18 117.00(12) . . ?
C19A C19 C18 120.23(13) . . ?
C19 O19 Si1 128.13(9) . . ?
C11 C19A C19 121.10(13) . . ?
C11 C19A C19B 119.35(13) . . ?
C19 C19A C19B 119.53(13) . . ?
C16A C19B C19A 120.52(13) . . ?
C16A C19B C13A 119.17(14) . . ?
C19A C19B C13A 120.31(13) . . ?
C21 O21 Si1 126.61(9) . . ?
O21 C21 C29A 122.24(12) . . ?
O21 C21 C22 117.16(13) . . ?
C29A C21 C22 120.56(13) . . ?
C23 C22 C21 120.00(14) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O23" C23 C22 124.13(14) . . ?
O23" C23 C23A 114.52(13) . . ?
C22 C23 C23A 121.35(13) . . ?
C24 C23A C29B 119.69(14) . . ?
C24 C23A C23 121.97(13) . . ?
C29B C23A C23 118.33(13) . . ?
C23 O23" C23" 117.50(12) . . ?
O23" C23" H23A 109.5 . . ?
O23" C23" H23B 109.5 . . ?
H23A C23" H23B 109.5 . . ?
O23" C23" H23C 109.5 . . ?
H23A C23" H23C 109.5 . . ?
H23B C23" H23C 109.5 . . ?
C25 C24 C23A 120.52(14) . . ?
C25 C24 H24 119.7 . . ?
C23A C24 H24 119.7 . . ?
C24 C25 C26 120.16(14) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C26A 120.71(15) . . ?
C25 C26 H26 119.6 . . ?
C26A C26 H26 119.6 . . ?
C26 C26A C29B 119.64(14) . . ?
C26 C26A C27 122.30(14) . . ?
C29B C26A C27 118.06(13) . . ?
O27" C27 C28 124.42(14) . . ?
O27" C27 C26A 113.94(13) . . ?
C28 C27 C26A 121.63(14) . . ?
O27" C27" H27A 109.5 . . ?
O27" C27" H27B 109.5 . . ?
H27A C27" H27B 109.5 . . ?
O27" C27" H27C 109.5 . . ?
H27A C27" H27C 109.5 . . ?
H27B C27" H27C 109.5 . . ?
C27 O27" C27" 117.74(13) . . ?
C27 C28 C29 119.84(13) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
O29 C29 C29A 122.36(13) . . ?
O29 C29 C28 117.16(12) . . ?
C29A C29 C28 120.47(13) . . ?
C29 O29 Si1 127.86(9) . . ?
C21 C29A C29 121.04(13) . . ?
C21 C29A C29B 119.49(12) . . ?
C29 C29A C29B 119.39(13) . . ?
C26A C29B C23A 119.27(13) . . ?
C26A C29B C29A 120.53(13) . . ?
C23A C29B C29A 120.20(13) . . ?
C7' B1' C13' 112.58(13) . . ?
C7' B1' C1' 111.07(13) . . ?
C13' B1' C1' 106.03(12) . . ?
C7' B1' C19' 105.78(12) . . ?
C13' B1' C19' 109.60(13) . . ?
C1' B1' C19' 111.88(13) . . ?
C2' C1' C6' 114.85(14) . . ?
C2' C1' B1' 125.70(14) . . ?
C6' C1' B1' 119.40(14) . . ?
C3' C2' C1' 122.81(15) . . ?
C3' C2' H2' 118.6 . . ?
C1' C2' H2' 118.6 . . ?
C4' C3' C2' 120.53(16) . . ?
C4' C3' H3' 119.7 . . ?
C2' C3' H3' 119.7 . . ?
C3' C4' C5' 118.78(15) . . ?
C3' C4' H4' 120.6 . . ?
C5' C4' H4' 120.6 . . ?
C4' C5' C6' 120.02(16) . . ?
C4' C5' H5' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C5' C6' C1' 123.01(15) . . ?
C5' C6' H6' 118.5 . . ?
C1' C6' H6' 118.5 . . ?
C8' C7' C12' 115.26(15) . . ?
C8' C7' B1' 125.17(14) . . ?
C12' C7' B1' 119.53(15) . . ?
C7' C8' C9' 122.59(16) . . ?
C7' C8' H8' 118.7 . . ?
C9' C8' H8' 118.7 . . ?
C10' C9' C8' 120.10(18) . . ?
C10' C9' H9' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
C9' C10' C11' 119.59(16) . . ?
C9' C10' H10' 120.2 . . ?
C11' C10' H10' 120.2 . . ?
C10' C11' C12' 119.69(17) . . ?
C10' C11' H11' 120.2 . . ?
C12' C11' H11' 120.2 . . ?
C11' C12' C7' 122.77(17) . . ?
C11' C12' H12' 118.6 . . ?
C7' C12' H12' 118.6 . . ?
C14' C13' C18' 115.55(16) . . ?
C14' C13' B1' 125.63(14) . . ?
C18' C13' B1' 118.81(14) . . ?
C15' C14' C13' 122.30(16) . . ?
C15' C14' H14' 118.9 . . ?
C13' C14' H14' 118.9 . . ?
C16' C15' C14' 120.66(17) . . ?
C16' C15' H15' 119.7 . . ?
C14' C15' H15' 119.7 . . ?
C15' C16' C17' 118.65(17) . . ?
C15' C16' H16' 120.7 . . ?
C17' C16' H16' 120.7 . . ?
C18' C17' C16' 120.10(18) . . ?
C18' C17' H17' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C17' C18' C13' 122.69(17) . . ?
C17' C18' H18' 118.7 . . ?
C13' C18' H18' 118.7 . . ?
C20' C19' C24' 115.25(15) . . ?
C20' C19' B1' 124.33(15) . . ?
C24' C19' B1' 120.37(14) . . ?
C19' C20' C21' 122.47(17) . . ?
C19' C20' H20' 118.8 . . ?
C21' C20' H20' 118.8 . . ?
C22' C21' C20' 120.33(17) . . ?
C22' C21' H21' 119.8 . . ?
C20' C21' H21' 119.8 . . ?
C21' C22' C23' 119.13(16) . . ?
C21' C22' H22' 120.4 . . ?
C23' C22' H22' 120.4 . . ?
C22' C23' C24' 119.83(17) . . ?
C22' C23' H23' 120.1 . . ?
C24' C23' H23' 120.1 . . ?
C23' C24' C19' 122.89(17) . . ?
C23' C24' H24' 118.6 . . ?
C19' C24' H24' 118.6 . . ?
Cl2S C1S Cl1S 108.7(4) . . ?
Cl2S C1S H1SA 110.0 . . ?
Cl1S C1S H1SA 110.0 . . ?
Cl2S C1S H1SB 110.0 . . ?
Cl1S C1S H1SB 110.0 . . ?
H1SA C1S H1SB 108.3 . . ?
Cl2D C1D Cl1D 113.8(7) . . ?
Cl2D C1D H1D1 108.8 . . ?
Cl1D C1D H1D1 108.8 . . ?
Cl2D C1D H1D2 108.8 . . ?
Cl1D C1D H1D2 108.8 . . ?
H1D1 C1D H1D2 107.7 . . ?
Cl3S C2S Cl4S 111.2(4) . . ?
Cl3S C2S H2SA 109.4 . . ?
Cl4S C2S H2SA 109.4 . . ?
Cl3S C2S H2SB 109.4 . . ?
Cl4S C2S H2SB 109.4 . . ?
H2SA C2S H2SB 108.0 . . ?
Cl3D C2D Cl4D 109.5(3) . . ?
Cl3D C2D H2DA 109.8 . . ?
Cl4D C2D H2DA 109.8 . . ?
Cl3D C2D H2DB 109.8 . . ?
Cl4D C2D H2DB 109.8 . . ?
H2DA C2D H2DB 108.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O9 1.7570(11) . ?
Si1 O1 1.7586(11) . ?
Si1 O19 1.7656(11) . ?
Si1 O21 1.7676(11) . ?
Si1 O29 1.7734(11) . ?
Si1 O11 1.7767(11) . ?
O1 C1 1.3085(17) . ?
C1 C2 1.411(2) . ?
C1 C9A 1.413(2) . ?
C2 C3 1.369(2) . ?
C2 H2 0.9500 . ?
C3 O3" 1.3441(18) . ?
C3 C3A 1.445(2) . ?
C3A C4 1.401(2) . ?
C3A C9B 1.414(2) . ?
O3" C3" 1.437(2) . ?
C3" H3"1 0.9800 . ?
C3" H3"2 0.9800 . ?
C3" H3"3 0.9800 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
C6 C6A 1.399(2) . ?
C6 H6 0.9500 . ?
C6A C9B 1.415(2) . ?
C6A C7 1.443(2) . ?
C7 O7" 1.3437(18) . ?
C7 C8 1.375(2) . ?
O7" C7" 1.436(2) . ?
C7" H7"1 0.9800 . ?
C7" H7"2 0.9800 . ?
C7" H7"3 0.9800 . ?
C8 C9 1.411(2) . ?
C8 H8 0.9500 . ?
C9 O9 1.3073(16) . ?
C9 C9A 1.415(2) . ?
C9A C9B 1.4222(18) . ?
O11 C11 1.3004(18) . ?
C11 C19A 1.412(2) . ?
C11 C12 1.417(2) . ?
C12 C13 1.374(2) . ?
C12 H12 0.9500 . ?
C13 O13" 1.3423(18) . ?
C13 C13A 1.442(2) . ?
C13A C14 1.399(2) . ?
C13A C19B 1.420(2) . ?
O13" C13" 1.435(2) . ?
C13" H13A 0.9800 . ?
C13" H13B 0.9800 . ?
C13" H13C 0.9800 . ?
C14 C15 1.389(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 C16A 1.402(2) . ?
C16 H16 0.9500 . ?
C16A C19B 1.416(2) . ?
C16A C17 1.445(2) . ?
C17 O17" 1.3457(17) . ?
C17 C18 1.370(2) . ?
O17" C17" 1.437(2) . ?
C17" H17A 0.9800 . ?
C17" H17B 0.9800 . ?
C17" H17C 0.9800 . ?
C18 C19 1.4189(19) . ?
C18 H18 0.9500 . ?
C19 O19 1.3024(17) . ?
C19 C19A 1.4131(19) . ?
C19A C19B 1.420(2) . ?
O21 C21 1.3039(17) . ?
C21 C29A 1.414(2) . ?
C21 C22 1.4167(19) . ?
C22 C23 1.372(2) . ?
C22 H22 0.9500 . ?
C23 O23" 1.3420(17) . ?
C23 C23A 1.448(2) . ?
C23A C24 1.401(2) . ?
C23A C29B 1.4179(19) . ?
O23" C23" 1.447(2) . ?
C23" H23A 0.9800 . ?
C23" H23B 0.9800 . ?
C23" H23C 0.9800 . ?
C24 C25 1.390(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(2) . ?
C25 H25 0.9500 . ?
C26 C26A 1.400(2) . ?
C26 H26 0.9500 . ?
C26A C29B 1.414(2) . ?
C26A C27 1.448(2) . ?
C27 O27" 1.3457(18) . ?
C27 C28 1.373(2) . ?
C27" O27" 1.441(2) . ?
C27" H27A 0.9800 . ?
C27" H27B 0.9800 . ?
C27" H27C 0.9800 . ?
C28 C29 1.417(2) . ?
C28 H28 0.9500 . ?
C29 O29 1.3047(17) . ?
C29 C29A 1.4163(19) . ?
C29A C29B 1.4241(19) . ?
B1' C7' 1.642(2) . ?
B1' C13' 1.643(2) . ?
B1' C1' 1.646(2) . ?
B1' C19' 1.651(2) . ?
C1' C2' 1.397(2) . ?
C1' C6' 1.414(2) . ?
C2' C3' 1.395(2) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.384(2) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.387(3) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.391(2) . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?
C7' C8' 1.398(2) . ?
C7' C12' 1.412(2) . ?
C8' C9' 1.402(2) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.375(3) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.390(3) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.392(2) . ?
C11' H11' 0.9500 . ?
C12' H12' 0.9500 . ?
C13' C14' 1.401(2) . ?
C13' C18' 1.407(2) . ?
C14' C15' 1.396(2) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.384(3) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.394(3) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.392(3) . ?
C17' H17' 0.9500 . ?
C18' H18' 0.9500 . ?
C19' C20' 1.400(2) . ?
C19' C24' 1.408(2) . ?
C20' C21' 1.400(2) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.381(3) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.390(3) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.393(2) . ?
C23' H23' 0.9500 . ?
C24' H24' 0.9500 . ?
C1S Cl2S 1.766(5) . ?
C1S Cl1S 1.771(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1D Cl2D 1.771(7) . ?
C1D Cl1D 1.774(7) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2S Cl3S 1.723(7) . ?
C2S Cl4S 1.733(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2D Cl3D 1.763(6) . ?
C2D Cl4D 1.766(5) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
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
O9 Si1 O1 C1 -19.08(12) . . . . ?
O19 Si1 O1 C1 -107.13(12) . . . . ?
O21 Si1 O1 C1 72.11(12) . . . . ?
O29 Si1 O1 C1 -143.6(9) . . . . ?
O11 Si1 O1 C1 158.60(12) . . . . ?
Si1 O1 C1 C2 -168.09(10) . . . . ?
Si1 O1 C1 C9A 12.41(19) . . . . ?
O1 C1 C2 C3 179.38(13) . . . . ?
C9A C1 C2 C3 -1.1(2) . . . . ?
C1 C2 C3 O3" -177.91(13) . . . . ?
C1 C2 C3 C3A 2.2(2) . . . . ?
O3" C3 C3A C4 -0.6(2) . . . . ?
C2 C3 C3A C4 179.33(14) . . . . ?
O3" C3 C3A C9B 178.62(12) . . . . ?
C2 C3 C3A C9B -1.5(2) . . . . ?
C2 C3 O3" C3" 4.3(2) . . . . ?
C3A C3 O3" C3" -175.79(14) . . . . ?
C9B C3A C4 C5 1.4(2) . . . . ?
C3 C3A C4 C5 -179.43(14) . . . . ?
C3A C4 C5 C6 -0.8(2) . . . . ?
C4 C5 C6 C6A -0.6(2) . . . . ?
C5 C6 C6A C9B 1.3(2) . . . . ?
C5 C6 C6A C7 -177.50(14) . . . . ?
C6 C6A C7 O7" 2.9(2) . . . . ?
C9B C6A C7 O7" -175.95(12) . . . . ?
C6 C6A C7 C8 -178.18(14) . . . . ?
C9B C6A C7 C8 3.0(2) . . . . ?
C8 C7 O7" C7" 1.1(2) . . . . ?
C6A C7 O7" C7" 179.98(14) . . . . ?
O7" C7 C8 C9 176.48(13) . . . . ?
C6A C7 C8 C9 -2.4(2) . . . . ?
C7 C8 C9 O9 -179.83(12) . . . . ?
C7 C8 C9 C9A 0.1(2) . . . . ?
C8 C9 O9 Si1 166.93(10) . . . . ?
C9A C9 O9 Si1 -12.98(19) . . . . ?
O1 Si1 O9 C9 19.49(12) . . . . ?
O19 Si1 O9 C9 108.71(12) . . . . ?
O21 Si1 O9 C9 -68.60(12) . . . . ?
O29 Si1 O9 C9 -163.06(12) . . . . ?
O11 Si1 O9 C9 -122.2(8) . . . . ?
O1 C1 C9A C9 0.6(2) . . . . ?
C2 C1 C9A C9 -178.93(13) . . . . ?
O1 C1 C9A C9B 178.81(12) . . . . ?
C2 C1 C9A C9B -0.7(2) . . . . ?
O9 C9 C9A C1 -0.3(2) . . . . ?
C8 C9 C9A C1 179.75(13) . . . . ?
O9 C9 C9A C9B -178.59(12) . . . . ?
C8 C9 C9A C9B 1.5(2) . . . . ?
C4 C3A C9B C6A -0.7(2) . . . . ?
C3 C3A C9B C6A -179.89(13) . . . . ?
C4 C3A C9B C9A 178.89(13) . . . . ?
C3 C3A C9B C9A -0.3(2) . . . . ?
C6 C6A C9B C3A -0.7(2) . . . . ?
C7 C6A C9B C3A 178.19(13) . . . . ?
C6 C6A C9B C9A 179.78(13) . . . . ?
C7 C6A C9B C9A -1.4(2) . . . . ?
C1 C9A C9B C3A 1.4(2) . . . . ?
C9 C9A C9B C3A 179.65(12) . . . . ?
C1 C9A C9B C6A -179.08(12) . . . . ?
C9 C9A C9B C6A -0.8(2) . . . . ?
O9 Si1 O11 C11 -109.0(8) . . . . ?
O1 Si1 O11 C11 109.16(13) . . . . ?
O19 Si1 O11 C11 19.93(14) . . . . ?
O21 Si1 O11 C11 -162.74(14) . . . . ?
O29 Si1 O11 C11 -68.22(13) . . . . ?
Si1 O11 C11 C19A -13.3(2) . . . . ?
Si1 O11 C11 C12 167.51(11) . . . . ?
O11 C11 C12 C13 -177.62(15) . . . . ?
C19A C11 C12 C13 3.2(2) . . . . ?
C11 C12 C13 O13" 178.11(16) . . . . ?
C11 C12 C13 C13A -2.3(3) . . . . ?
O13" C13 C13A C14 -0.4(3) . . . . ?
C12 C13 C13A C14 180.00(18) . . . . ?
O13" C13 C13A C19B 178.83(15) . . . . ?
C12 C13 C13A C19B -0.8(3) . . . . ?
C12 C13 O13" C13" 3.1(3) . . . . ?
C13A C13 O13" C13" -176.57(17) . . . . ?
C19B C13A C14 C15 -0.8(3) . . . . ?
C13 C13A C14 C15 178.41(18) . . . . ?
C13A C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C16A 1.1(3) . . . . ?
C15 C16 C16A C19B 0.2(3) . . . . ?
C15 C16 C16A C17 179.91(17) . . . . ?
C16 C16A C17 O17" 1.9(2) . . . . ?
C19B C16A C17 O17" -178.29(14) . . . . ?
C16 C16A C17 C18 -178.29(16) . . . . ?
C19B C16A C17 C18 1.5(2) . . . . ?
C18 C17 O17" C17" 0.5(2) . . . . ?
C16A C17 O17" C17" -179.70(15) . . . . ?
O17" C17 C18 C19 -179.35(15) . . . . ?
C16A C17 C18 C19 0.9(2) . . . . ?
C17 C18 C19 O19 177.79(14) . . . . ?
C17 C18 C19 C19A -3.0(2) . . . . ?
C19A C19 O19 Si1 9.7(2) . . . . ?
C18 C19 O19 Si1 -171.11(11) . . . . ?
O9 Si1 O19 C19 159.07(13) . . . . ?
O1 Si1 O19 C19 -105.99(13) . . . . ?
O21 Si1 O19 C19 -122.0(12) . . . . ?
O29 Si1 O19 C19 72.17(13) . . . . ?
O11 Si1 O19 C19 -18.02(13) . . . . ?
O11 C11 C19A C19 -1.7(2) . . . . ?
C12 C11 C19A C19 177.45(15) . . . . ?
O11 C11 C19A C19B 179.96(15) . . . . ?
C12 C11 C19A C19B -0.9(2) . . . . ?
O19 C19 C19A C11 3.5(2) . . . . ?
C18 C19 C19A C11 -175.61(14) . . . . ?
O19 C19 C19A C19B -178.17(14) . . . . ?
C18 C19 C19A C19B 2.7(2) . . . . ?
C16 C16A C19B C19A 177.99(16) . . . . ?
C17 C16A C19B C19A -1.8(2) . . . . ?
C16 C16A C19B C13A -1.7(2) . . . . ?
C17 C16A C19B C13A 178.58(15) . . . . ?
C11 C19A C19B C16A 178.06(15) . . . . ?
C19 C19A C19B C16A -0.3(2) . . . . ?
C11 C19A C19B C13A -2.3(2) . . . . ?
C19 C19A C19B C13A 179.38(15) . . . . ?
C14 C13A C19B C16A 2.0(3) . . . . ?
C13 C13A C19B C16A -177.24(15) . . . . ?
C14 C13A C19B C19A -177.68(17) . . . . ?
C13 C13A C19B C19A 3.1(2) . . . . ?
O9 Si1 O21 C21 -113.29(12) . . . . ?
O1 Si1 O21 C21 151.84(12) . . . . ?
O19 Si1 O21 C21 167.9(11) . . . . ?
O29 Si1 O21 C21 -26.35(13) . . . . ?
O11 Si1 O21 C21 63.70(12) . . . . ?
Si1 O21 C21 C29A 22.2(2) . . . . ?
Si1 O21 C21 C22 -160.20(11) . . . . ?
O21 C21 C22 C23 -176.71(14) . . . . ?
C29A C21 C22 C23 1.0(2) . . . . ?
C21 C22 C23 O23" -178.39(14) . . . . ?
C21 C22 C23 C23A 1.3(2) . . . . ?
O23" C23 C23A C24 -0.8(2) . . . . ?
C22 C23 C23A C24 179.48(15) . . . . ?
O23" C23 C23A C29B 178.16(13) . . . . ?
C22 C23 C23A C29B -1.6(2) . . . . ?
C22 C23 O23" C23" 1.6(2) . . . . ?
C23A C23 O23" C23" -178.10(14) . . . . ?
C29B C23A C24 C25 0.7(2) . . . . ?
C23 C23A C24 C25 179.65(15) . . . . ?
C23A C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C26A -0.6(3) . . . . ?
C25 C26 C26A C29B 0.0(2) . . . . ?
C25 C26 C26A C27 179.60(16) . . . . ?
C26 C26A C27 O27" 1.6(2) . . . . ?
C29B C26A C27 O27" -178.77(14) . . . . ?
C26 C26A C27 C28 -179.66(15) . . . . ?
C29B C26A C27 C28 -0.1(2) . . . . ?
C28 C27 O27" C27" 0.0(2) . . . . ?
C26A C27 O27" C27" 178.63(14) . . . . ?
O27" C27 C28 C29 176.26(15) . . . . ?
C26A C27 C28 C29 -2.3(2) . . . . ?
C27 C28 C29 O29 -175.82(14) . . . . ?
C27 C28 C29 C29A 3.2(2) . . . . ?
C29A C29 O29 Si1 -5.9(2) . . . . ?
C28 C29 O29 Si1 173.14(10) . . . . ?
O9 Si1 O29 C29 109.37(13) . . . . ?
O1 Si1 O29 C29 -125.9(10) . . . . ?
O19 Si1 O29 C29 -162.41(13) . . . . ?
O21 Si1 O29 C29 18.26(13) . . . . ?
O11 Si1 O29 C29 -68.19(13) . . . . ?
O21 C21 C29A C29 -2.3(2) . . . . ?
C22 C21 C29A C29 -179.82(14) . . . . ?
O21 C21 C29A C29B 174.59(13) . . . . ?
C22 C21 C29A C29B -3.0(2) . . . . ?
O29 C29 C29A C21 -5.9(2) . . . . ?
C28 C29 C29A C21 175.07(14) . . . . ?
O29 C29 C29A C29B 177.23(13) . . . . ?
C28 C29 C29A C29B -1.8(2) . . . . ?
C26 C26A C29B C23A 0.9(2) . . . . ?
C27 C26A C29B C23A -178.67(14) . . . . ?
C26 C26A C29B C29A -178.87(14) . . . . ?
C27 C26A C29B C29A 1.5(2) . . . . ?
C24 C23A C29B C26A -1.3(2) . . . . ?
C23 C23A C29B C26A 179.73(14) . . . . ?
C24 C23A C29B C29A 178.51(14) . . . . ?
C23 C23A C29B C29A -0.5(2) . . . . ?
C21 C29A C29B C26A -177.51(14) . . . . ?
C29 C29A C29B C26A -0.6(2) . . . . ?
C21 C29A C29B C23A 2.7(2) . . . . ?
C29 C29A C29B C23A 179.58(14) . . . . ?
C7' B1' C1' C2' 118.90(16) . . . . ?
C13' B1' C1' C2' -118.49(16) . . . . ?
C19' B1' C1' C2' 0.9(2) . . . . ?
C7' B1' C1' C6' -64.04(19) . . . . ?
C13' B1' C1' C6' 58.56(18) . . . . ?
C19' B1' C1' C6' 178.00(14) . . . . ?
C6' C1' C2' C3' 0.3(2) . . . . ?
B1' C1' C2' C3' 177.48(15) . . . . ?
C1' C2' C3' C4' -0.3(3) . . . . ?
C2' C3' C4' C5' 0.3(3) . . . . ?
C3' C4' C5' C6' -0.4(3) . . . . ?
C4' C5' C6' C1' 0.4(3) . . . . ?
C2' C1' C6' C5' -0.3(2) . . . . ?
B1' C1' C6' C5' -177.71(15) . . . . ?
C13' B1' C7' C8' -113.76(17) . . . . ?
C1' B1' C7' C8' 5.0(2) . . . . ?
C19' B1' C7' C8' 126.57(16) . . . . ?
C13' B1' C7' C12' 68.51(19) . . . . ?
C1' B1' C7' C12' -172.75(15) . . . . ?
C19' B1' C7' C12' -51.16(19) . . . . ?
C12' C7' C8' C9' 0.0(3) . . . . ?
B1' C7' C8' C9' -177.81(16) . . . . ?
C7' C8' C9' C10' 0.1(3) . . . . ?
C8' C9' C10' C11' -0.3(3) . . . . ?
C9' C10' C11' C12' 0.3(3) . . . . ?
C10' C11' C12' C7' -0.2(3) . . . . ?
C8' C7' C12' C11' 0.0(3) . . . . ?
B1' C7' C12' C11' 177.96(16) . . . . ?
C7' B1' C13' C14' -3.5(2) . . . . ?
C1' B1' C13' C14' -125.18(16) . . . . ?
C19' B1' C13' C14' 113.90(17) . . . . ?
C7' B1' C13' C18' 175.67(14) . . . . ?
C1' B1' C13' C18' 54.02(18) . . . . ?
C19' B1' C13' C18' -66.90(18) . . . . ?
C18' C13' C14' C15' 0.8(2) . . . . ?
B1' C13' C14' C15' -179.98(15) . . . . ?
C13' C14' C15' C16' 1.3(3) . . . . ?
C14' C15' C16' C17' -1.9(3) . . . . ?
C15' C16' C17' C18' 0.3(3) . . . . ?
C16' C17' C18' C13' 1.9(3) . . . . ?
C14' C13' C18' C17' -2.4(2) . . . . ?
B1' C13' C18' C17' 178.30(16) . . . . ?
C7' B1' C19' C20' 112.20(16) . . . . ?
C13' B1' C19' C20' -9.4(2) . . . . ?
C1' B1' C19' C20' -126.73(16) . . . . ?
C7' B1' C19' C24' -65.16(18) . . . . ?
C13' B1' C19' C24' 173.22(14) . . . . ?
C1' B1' C19' C24' 55.91(19) . . . . ?
C24' C19' C20' C21' -2.4(2) . . . . ?
B1' C19' C20' C21' -179.87(15) . . . . ?
C19' C20' C21' C22' -0.1(3) . . . . ?
C20' C21' C22' C23' 1.6(3) . . . . ?
C21' C22' C23' C24' -0.5(3) . . . . ?
C22' C23' C24' C19' -2.2(3) . . . . ?
C20' C19' C24' C23' 3.6(2) . . . . ?
B1' C19' C24' C23' -178.85(15) . . . . ?
