#------------------------------------------------------------------------------
#$Date: 2019-04-30 01:07:15 +0300 (Tue, 30 Apr 2019) $
#$Revision: 214830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123344.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_7123344
loop_
_publ_author_name
'Kabe, Yoshio'
'Kawakami, Yoshiteru'
'Ogishima, Tsuyoshi'
'Kawara, Tomoki'
'Yamauchi, Shota'
'Okamoto, Kazuhiko'
'Nikaido, Singo'
'Souma, Daiki'
'Jin, Ren-hua'
_publ_section_title
;
 Silane catecholates: Versatile tools for self-assembled dynamic covalent
 bond chemistry
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02103E
_journal_year                    2019
_chemical_formula_sum            'C128 H172 N4 O24 Si4'
_chemical_formula_weight         2263.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-01-21 deposited with the CCDC.    2019-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.772(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   43.04(5)
_cell_length_b                   9.038(9)
_cell_length_c                   20.98(2)
_cell_measurement_reflns_used    7383
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.0493
_cell_volume                     7410(13)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type
;
'Saturn724+ (4x4 bin mode)'
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1466
_diffrn_reflns_av_sigmaI/netI    0.1950
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21709
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.8(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         11432
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.2062
_refine_ls_R_factor_gt           0.1748
_refine_ls_shift/su_max          2.229
_refine_ls_shift/su_mean         0.096
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4365
_refine_ls_wR_factor_ref         0.4671
_reflns_number_gt                5777
_reflns_number_total             11432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc02103e2.cif
_cod_data_source_block           PhSi4EAT4_8MeOH
_cod_original_cell_volume        7409(14)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7123344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.1804(2) 0.2887(13) 0.5705(4) 0.039(2) Uani 1 1 d . C .
C12 C 0.1899(3) 0.1987(14) 0.6295(5) 0.046(3) Uani 1 1 d . . .
H12 H 0.1873 0.0966 0.6249 0.055 Uiso 1 1 calc R . .
C13 C 0.2028(2) 0.2624(13) 0.6931(5) 0.042(2) Uani 1 1 d . . .
C14 C 0.2049(2) 0.4126(11) 0.7002(5) 0.037(2) Uani 1 1 d . . .
C15 C 0.1959(2) 0.5002(14) 0.6403(5) 0.045(2) Uani 1 1 d . . .
H15 H 0.1995 0.6017 0.6459 0.054 Uiso 1 1 calc R . .
C16 C 0.1821(3) 0.4435(13) 0.5733(6) 0.044(2) Uani 1 1 d . C .
C17 C 0.2109(3) 0.0125(13) 0.7554(5) 0.054(3) Uani 1 1 d . . .
H17A H 0.1875 -0.0138 0.7271 0.081 Uiso 1 1 calc R . .
H17B H 0.2185 -0.0352 0.8003 0.081 Uiso 1 1 calc R . .
H17C H 0.2249 -0.0188 0.7324 0.081 Uiso 1 1 calc R . .
C18 C 0.2137(3) 0.1825(12) 0.7658(5) 0.040(2) Uani 1 1 d . . .
C19 C 0.2510(2) 0.2241(12) 0.8095(5) 0.042(2) Uani 1 1 d . . .
H19A H 0.2651 0.1854 0.7874 0.050 Uiso 1 1 calc R . .
H19B H 0.2587 0.1806 0.8559 0.050 Uiso 1 1 calc R . .
C20 C 0.2548(2) 0.3941(13) 0.8159(5) 0.041(2) Uani 1 1 d . . .
H20A H 0.2647 0.4215 0.8651 0.049 Uiso 1 1 calc R . .
H20B H 0.2702 0.4266 0.7958 0.049 Uiso 1 1 calc R . .
C21 C 0.2200(2) 0.4726(12) 0.7780(5) 0.039(2) Uani 1 1 d . . .
C22 C 0.2223(3) 0.6396(10) 0.7849(6) 0.041(2) Uani 1 1 d . . .
H22A H 0.2316 0.6663 0.8336 0.062 Uiso 1 1 calc R . .
H22B H 0.1999 0.6817 0.7612 0.062 Uiso 1 1 calc R . .
H22C H 0.2369 0.6767 0.7642 0.062 Uiso 1 1 calc R . .
C23 C 0.1928(2) 0.2498(10) 0.8007(4) 0.0293(17) Uani 1 1 d . . .
C24 C 0.1707(2) 0.1712(10) 0.8218(4) 0.0325(18) Uani 1 1 d . . .
H24 H 0.1678 0.0695 0.8155 0.039 Uiso 1 1 calc R . .
C25 C 0.1529(3) 0.2550(14) 0.8533(5) 0.047(3) Uani 1 1 d . . .
C26 C 0.1573(2) 0.4069(11) 0.8617(4) 0.0336(16) Uani 1 1 d . . .
C27 C 0.1787(2) 0.4791(12) 0.8422(5) 0.041(2) Uani 1 1 d . . .
H27 H 0.1823 0.5799 0.8512 0.049 Uiso 1 1 calc R . .
C28 C 0.1962(2) 0.4032(9) 0.8073(4) 0.0283(17) Uani 1 1 d . . .
O3A O 0.1369(4) 0.221(2) 0.3742(8) 0.039(4) Uiso 0.543(9) 1 d P A 1
O4A O 0.1291(4) 0.504(2) 0.3890(8) 0.042(5) Uiso 0.543(9) 1 d P A 1
O9A O 0.0816(5) 0.211(3) 0.9090(11) 0.047(6) Uiso 0.543(9) 1 d P A 1
O10A O 0.0827(3) 0.4739(19) 0.8922(8) 0.037(4) Uiso 0.543(9) 1 d P A 1
C29A C 0.0511(4) 0.278(3) 0.8965(10) 0.027(3) Uiso 0.543(9) 1 d P A 1
C30A C 0.0214(4) 0.215(2) 0.8926(9) 0.037(4) Uiso 0.543(9) 1 d P A 1
H30A H 0.0204 0.1132 0.8983 0.044 Uiso 0.543(9) 1 calc PR A 1
C31A C -0.0080(5) 0.303(3) 0.8799(10) 0.036(4) Uiso 0.543(9) 1 d P A 1
C32A C -0.0065(4) 0.457(2) 0.8737(8) 0.029(3) Uiso 0.543(9) 1 d P A 1
C33A C 0.0226(5) 0.526(3) 0.8766(10) 0.041(4) Uiso 0.543(9) 1 d P A 1
H33A H 0.0239 0.6265 0.8695 0.050 Uiso 0.543(9) 1 calc PR A 1
C34A C 0.0514(4) 0.423(2) 0.8918(9) 0.024(4) Uiso 0.543(9) 1 d P A 1
C35A C -0.0448(4) 0.084(2) 0.8803(9) 0.032(3) Uiso 0.543(9) 1 d P A 1
H35A H -0.0671 0.0568 0.8765 0.048 Uiso 0.543(9) 1 calc PR A 1
H35B H -0.0278 0.0533 0.9252 0.048 Uiso 0.543(9) 1 calc PR A 1
H35C H -0.0406 0.0357 0.8438 0.048 Uiso 0.543(9) 1 calc PR A 1
C36A C -0.0430(4) 0.253(2) 0.8728(9) 0.041(4) Uiso 0.543(9) 1 d P A 1
C37A C -0.0503(4) 0.330(2) 0.9310(10) 0.028(4) Uiso 0.543(9) 1 d PD A 1
H37A H -0.0723 0.2991 0.9287 0.034 Uiso 0.543(9) 1 calc PR A 1
H37B H -0.0327 0.3049 0.9769 0.034 Uiso 0.543(9) 1 calc PR A 1
C38A C -0.0503(4) 0.4943(18) 0.9191(9) 0.033(3) Uiso 0.543(9) 1 d PD A 1
H38A H -0.0344 0.5410 0.9620 0.039 Uiso 0.543(9) 1 calc PR A 1
H38B H -0.0730 0.5328 0.9088 0.039 Uiso 0.543(9) 1 calc PR A 1
C39A C -0.0405(4) 0.536(2) 0.8590(9) 0.031(3) Uiso 0.543(9) 1 d P A 1
C40A C -0.0379(4) 0.704(2) 0.8542(9) 0.039(4) Uiso 0.543(9) 1 d P A 1
H40A H -0.0202 0.7411 0.8970 0.059 Uiso 0.543(9) 1 calc PR A 1
H40B H -0.0593 0.7490 0.8470 0.059 Uiso 0.543(9) 1 calc PR A 1
H40C H -0.0324 0.7285 0.8156 0.059 Uiso 0.543(9) 1 calc PR A 1
C41A C -0.0691(4) 0.318(2) 0.8037(9) 0.033(3) Uiso 0.543(9) 1 d PD A 1
C42A C -0.0922(4) 0.224(2) 0.7469(8) 0.026(3) Uiso 0.543(9) 1 d P . 1
H42A H -0.0927 0.1214 0.7519 0.032 Uiso 0.543(9) 1 calc PR A 1
C43A C 0.1130(5) 0.293(3) 0.3134(11) 0.031(5) Uiso 0.543(9) 1 d P . 1
C44A C 0.1132(6) 0.438(3) 0.3199(11) 0.027(6) Uiso 0.543(9) 1 d P . 1
C45A C -0.0888(4) 0.517(2) 0.7389(9) 0.034(4) Uiso 0.543(9) 1 d PD . 1
H45A H -0.0892 0.6192 0.7344 0.040 Uiso 0.543(9) 1 calc PR A 1
C46A C -0.0663(4) 0.465(2) 0.7976(9) 0.037(4) Uiso 0.543(9) 1 d PD A 1
O3B O 0.1332(5) 0.235(2) 0.3859(10) 0.038(5) Uiso 0.457(9) 1 d P A 2
O4B O 0.1339(5) 0.494(2) 0.3806(9) 0.029(5) Uiso 0.457(9) 1 d P A 2
O9B O 0.0818(6) 0.188(3) 0.8958(13) 0.054(7) Uiso 0.457(9) 1 d P A 2
O10B O 0.0861(4) 0.447(2) 0.9117(10) 0.035(4) Uiso 0.457(9) 1 d P A 2
C29B C 0.0528(8) 0.224(4) 0.8924(17) 0.063(9) Uiso 0.457(9) 1 d PD A 2
C30B C 0.0230(6) 0.144(4) 0.8794(13) 0.049(6) Uiso 0.457(9) 1 d P A 2
H30B H 0.0219 0.0418 0.8754 0.059 Uiso 0.457(9) 1 calc PR A 2
C31B C -0.0046(5) 0.230(3) 0.8729(11) 0.035(4) Uiso 0.457(9) 1 d P A 2
C32B C -0.0054(5) 0.379(3) 0.8795(10) 0.028(4) Uiso 0.457(9) 1 d P A 2
C33B C 0.0266(5) 0.462(3) 0.8930(10) 0.031(4) Uiso 0.457(9) 1 d P A 2
H33B H 0.0281 0.5644 0.8979 0.037 Uiso 0.457(9) 1 calc PR A 2
C34B C 0.0549(7) 0.372(4) 0.8980(16) 0.055(7) Uiso 0.457(9) 1 d PD A 2
C35B C -0.0433(5) -0.007(2) 0.8490(10) 0.033(4) Uiso 0.457(9) 1 d P A 2
H35D H -0.0389 -0.0376 0.8097 0.050 Uiso 0.457(9) 1 calc PR A 2
H35E H -0.0659 -0.0371 0.8418 0.050 Uiso 0.457(9) 1 calc PR A 2
H35F H -0.0269 -0.0523 0.8910 0.050 Uiso 0.457(9) 1 calc PR A 2
C36B C -0.0404(4) 0.155(2) 0.8560(9) 0.026(4) Uiso 0.457(9) 1 d P A 2
C37B C -0.0481(5) 0.207(2) 0.9202(10) 0.035(4) Uiso 0.457(9) 1 d PD A 2
H37C H -0.0703 0.1691 0.9141 0.042 Uiso 0.457(9) 1 calc PR A 2
H37D H -0.0310 0.1656 0.9632 0.042 Uiso 0.457(9) 1 calc PR A 2
C38B C -0.0481(6) 0.378(2) 0.9269(13) 0.034(5) Uiso 0.457(9) 1 d PD A 2
H38C H -0.0706 0.4105 0.9209 0.040 Uiso 0.457(9) 1 calc PR A 2
H38D H -0.0319 0.4062 0.9736 0.040 Uiso 0.457(9) 1 calc PR A 2
C39B C -0.0386(5) 0.454(2) 0.8726(10) 0.029(4) Uiso 0.457(9) 1 d P A 2
C40B C -0.0374(6) 0.620(3) 0.8822(12) 0.042(5) Uiso 0.457(9) 1 d P A 2
H40D H -0.0315 0.6661 0.8475 0.063 Uiso 0.457(9) 1 calc PR A 2
H40E H -0.0206 0.6451 0.9282 0.063 Uiso 0.457(9) 1 calc PR A 2
H40F H -0.0594 0.6553 0.8768 0.063 Uiso 0.457(9) 1 calc PR A 2
C41B C -0.0661(5) 0.254(3) 0.7912(12) 0.040(5) Uiso 0.457(9) 1 d P A 2
C42B C -0.0891(7) 0.179(4) 0.7337(14) 0.049(6) Uiso 0.457(9) 1 d P . 2
H42B H -0.0909 0.0762 0.7325 0.059 Uiso 0.457(9) 1 calc PR A 2
C43B C 0.1101(6) 0.270(3) 0.3243(13) 0.028(6) Uiso 0.457(9) 1 d P . 2
C44B C 0.1073(7) 0.437(3) 0.3234(13) 0.030(7) Uiso 0.457(9) 1 d P A 2
C45B C 0.0861(8) 0.547(4) 0.2729(17) 0.057(9) Uiso 0.457(9) 1 d P . 2
H45B H 0.0836 0.6493 0.2742 0.069 Uiso 0.457(9) 1 calc PR A 2
C46B C -0.0662(4) 0.402(3) 0.7948(10) 0.024(4) Uiso 0.457(9) 1 d P . 2
C47 C 0.1994(2) 0.3665(13) 0.4219(4) 0.0359(17) Uiso 1 1 d D . .
C50 C 0.2574(3) 0.3658(18) 0.3931(6) 0.067(3) Uani 1 1 d D . .
H50 H 0.2769 0.3627 0.3845 0.080 Uiso 1 1 calc R B 1
C48A C 0.2066(3) 0.2649(18) 0.3845(6) 0.043(3) Uani 0.768(16) 1 d P C 1
H48A H 0.1905 0.1903 0.3651 0.052 Uiso 0.768(16) 1 calc PR C 1
C49A C 0.2358(3) 0.257(2) 0.3709(8) 0.051(4) Uani 0.768(16) 1 d P C 1
H49A H 0.2396 0.1772 0.3469 0.062 Uiso 0.768(16) 1 calc PR C 1
C51A C 0.2524(4) 0.498(2) 0.4323(9) 0.062(4) Uani 0.768(16) 1 d P C 1
H51A H 0.2670 0.5791 0.4448 0.074 Uiso 0.768(16) 1 calc PR C 1
C52A C 0.2242(4) 0.4873(18) 0.4480(7) 0.049(4) Uani 0.768(16) 1 d P C 1
H52A H 0.2209 0.5596 0.4762 0.058 Uiso 0.768(16) 1 calc PR C 1
C48B C 0.1991(7) 0.454(4) 0.3654(18) 0.032(9) Uiso 0.232(16) 1 d PD C 2
H48B H 0.1801 0.5094 0.3373 0.039 Uiso 0.232(16) 1 calc PR C 2
C49B C 0.2275(8) 0.452(5) 0.355(2) 0.046(11) Uiso 0.232(16) 1 d PD C 2
H49B H 0.2279 0.5128 0.3194 0.055 Uiso 0.232(16) 1 calc PR C 2
C51B C 0.2573(9) 0.285(4) 0.4468(17) 0.18(5) Uiso 0.232(16) 1 d PD C 2
H51B H 0.2761 0.2287 0.4747 0.222 Uiso 0.232(16) 1 calc PR C 2
C52B C 0.2290(9) 0.289(5) 0.459(2) 0.049(11) Uiso 0.232(16) 1 d PD C 2
H52B H 0.2295 0.2334 0.4967 0.058 Uiso 0.232(16) 1 calc PR C 2
C53 C 0.1419(3) 0.3022(19) 1.0129(7) 0.068(4) Uani 1 1 d . A .
C54 C 0.1757(3) 0.3627(17) 1.0444(6) 0.061(3) Uani 1 1 d . . .
H54 H 0.1847 0.4109 1.0167 0.074 Uiso 1 1 calc R . .
C55 C 0.1957(4) 0.349(2) 1.1180(7) 0.084(5) Uani 1 1 d . . .
H55 H 0.2165 0.3985 1.1394 0.101 Uiso 1 1 calc R . .
C56 C 0.1832(4) 0.259(3) 1.1592(8) 0.099(7) Uani 1 1 d . . .
H56 H 0.1973 0.2346 1.2055 0.119 Uiso 1 1 calc R . .
C57 C 0.1516(4) 0.211(5) 1.1297(8) 0.191(19) Uani 1 1 d . . .
H57 H 0.1424 0.1608 1.1564 0.230 Uiso 1 1 calc R . .
C58 C 0.1311(3) 0.236(3) 1.0562(8) 0.104(7) Uani 1 1 d . . .
H58 H 0.1085 0.2032 1.0377 0.125 Uiso 1 1 calc R . .
N59A N 0.1098(6) 0.776(3) 0.9255(12) 0.078(6) Uiso 0.543(9) 1 d PD A 1
H59A H 0.1062 0.6787 0.9305 0.093 Uiso 0.543(9) 1 calc PR A 1
C60A C 0.113(2) 0.829(11) 0.860(3) 0.20(3) Uiso 0.543(9) 1 d PD A 1
H60A H 0.1067 0.9322 0.8543 0.245 Uiso 0.543(9) 1 calc PR A 1
H60B H 0.1372 0.8238 0.8701 0.245 Uiso 0.543(9) 1 calc PR A 1
C61A C 0.0965(8) 0.764(5) 0.8012(17) 0.095(9) Uiso 0.543(9) 1 d P A 1
H61A H 0.1048 0.7984 0.7679 0.143 Uiso 0.543(9) 1 calc PR A 1
H61B H 0.0726 0.7871 0.7845 0.143 Uiso 0.543(9) 1 calc PR A 1
H61C H 0.0997 0.6591 0.8070 0.143 Uiso 0.543(9) 1 calc PR A 1
C62A C 0.0789(18) 0.905(10) 0.919(3) 0.22(3) Uiso 0.543(9) 1 d P A 1
H62A H 0.0583 0.8966 0.8761 0.266 Uiso 0.543(9) 1 calc PR A 1
H62B H 0.0874 1.0062 0.9254 0.266 Uiso 0.543(9) 1 calc PR A 1
C63A C 0.0733(7) 0.835(4) 0.9968(13) 0.070(7) Uiso 0.543(9) 1 d P A 1
H63A H 0.0535 0.8796 0.9985 0.105 Uiso 0.543(9) 1 calc PR A 1
H63B H 0.0932 0.8592 1.0388 0.105 Uiso 0.543(9) 1 calc PR A 1
H63C H 0.0705 0.7294 0.9933 0.105 Uiso 0.543(9) 1 calc PR A 1
C64A C 0.1406(8) 0.865(5) 0.9897(15) 0.090(8) Uiso 0.543(9) 1 d PD A 1
H64A H 0.1594 0.8805 0.9765 0.108 Uiso 0.543(9) 1 calc PR A 1
H64B H 0.1320 0.9618 0.9946 0.108 Uiso 0.543(9) 1 calc PR A 1
C65A C 0.1547(12) 0.787(6) 1.062(2) 0.166 Uiso 0.543(9) 1 d PD A 1
H65A H 0.1790 0.7754 1.0791 0.249 Uiso 0.543(9) 1 calc PR A 1
H65B H 0.1441 0.6922 1.0576 0.249 Uiso 0.543(9) 1 calc PR A 1
H65C H 0.1497 0.8467 1.0948 0.249 Uiso 0.543(9) 1 calc PR A 1
N59B N 0.1123(7) 0.896(4) 0.9316(13) 0.083(8) Uiso 0.457(9) 1 d PD A 2
H59B H 0.1026 0.9855 0.9144 0.100 Uiso 0.457(9) 1 calc PR A 2
C60B C 0.1169(6) 0.827(3) 0.8700(11) 0.040(5) Uiso 0.457(9) 1 d PD A 2
H60C H 0.1158 0.7200 0.8708 0.048 Uiso 0.457(9) 1 calc PR A 2
H60D H 0.1382 0.8575 0.8685 0.048 Uiso 0.457(9) 1 calc PR A 2
C61B C 0.0832(15) 0.899(10) 0.804(2) 0.17(2) Uiso 0.457(9) 1 d PD A 2
H61D H 0.0811 0.8554 0.7609 0.260 Uiso 0.457(9) 1 calc PR A 2
H61E H 0.0861 1.0037 0.8029 0.260 Uiso 0.457(9) 1 calc PR A 2
H61F H 0.0629 0.8782 0.8112 0.260 Uiso 0.457(9) 1 calc PR A 2
C62B C 0.0828(6) 0.811(4) 0.9382(13) 0.050(5) Uiso 0.457(9) 1 d PD A 2
H62C H 0.0617 0.8603 0.9081 0.059 Uiso 0.457(9) 1 calc PR A 2
H62D H 0.0821 0.7135 0.9180 0.059 Uiso 0.457(9) 1 calc PR A 2
C63B C 0.081(2) 0.786(12) 1.010(3) 0.25(5) Uiso 0.457(9) 1 d PD A 2
H63D H 0.0620 0.7249 1.0041 0.374 Uiso 0.457(9) 1 calc PR A 2
H63E H 0.0790 0.8800 1.0295 0.374 Uiso 0.457(9) 1 calc PR A 2
H63F H 0.1019 0.7386 1.0421 0.374 Uiso 0.457(9) 1 calc PR A 2
C64B C 0.1512(9) 0.947(5) 1.009(2) 0.086(10) Uiso 0.457(9) 1 d P A 2
H64C H 0.1475 0.9891 1.0478 0.104 Uiso 0.457(9) 1 calc PR A 2
H64D H 0.1683 1.0005 0.9994 0.104 Uiso 0.457(9) 1 calc PR A 2
C65B C 0.1551(10) 0.727(5) 1.010(2) 0.086(10) Uiso 0.457(9) 1 d P A 2
H65D H 0.1753 0.6967 1.0493 0.129 Uiso 0.457(9) 1 calc PR A 2
H65E H 0.1564 0.6950 0.9671 0.129 Uiso 0.457(9) 1 calc PR A 2
H65F H 0.1353 0.6838 1.0124 0.129 Uiso 0.457(9) 1 calc PR A 2
N66A N 0.1273(5) 0.785(3) 0.4493(11) 0.075(6) Uiso 0.543(9) 1 d PD A 1
H66A H 0.1344 0.6902 0.4485 0.090 Uiso 0.543(9) 1 calc PR A 1
C67A C 0.1560(9) 0.893(5) 0.4601(17) 0.104(10) Uiso 0.543(9) 1 d P A 1
H67A H 0.1475 0.9941 0.4542 0.125 Uiso 0.543(9) 1 calc PR A 1
H67B H 0.1742 0.8827 0.5068 0.125 Uiso 0.543(9) 1 calc PR A 1
C68A C 0.1686(7) 0.856(4) 0.4054(15) 0.078(7) Uiso 0.543(9) 1 d P A 1
H68A H 0.1873 0.9198 0.4106 0.117 Uiso 0.543(9) 1 calc PR A 1
H68B H 0.1504 0.8687 0.3595 0.117 Uiso 0.543(9) 1 calc PR A 1
H68C H 0.1762 0.7547 0.4111 0.117 Uiso 0.543(9) 1 calc PR A 1
C69A C 0.0903(13) 0.813(7) 0.383(2) 0.157(19) Uiso 0.543(9) 1 d PD A 1
H69A H 0.0770 0.8875 0.3942 0.188 Uiso 0.543(9) 1 calc PR A 1
H69B H 0.0928 0.8416 0.3412 0.188 Uiso 0.543(9) 1 calc PR A 1
C70A C 0.0743(18) 0.651(10) 0.377(5) 0.37(7) Uiso 0.543(9) 1 d PD A 1
H70A H 0.0624 0.6249 0.3285 0.552 Uiso 0.543(9) 1 calc PR A 1
H70B H 0.0586 0.6502 0.3988 0.552 Uiso 0.543(9) 1 calc PR A 1
H70C H 0.0923 0.5811 0.4003 0.552 Uiso 0.543(9) 1 calc PR A 1
C71A C 0.122(2) 0.812(8) 0.515(3) 0.32(6) Uiso 0.543(9) 1 d PD A 1
H71A H 0.1430 0.7858 0.5557 0.383 Uiso 0.543(9) 1 calc PR A 1
H71B H 0.1037 0.7523 0.5148 0.383 Uiso 0.543(9) 1 calc PR A 1
C72A C 0.1141(17) 0.984(7) 0.517(3) 0.196 Uiso 0.543(9) 1 d PD A 1
H72A H 0.1095 1.0038 0.5568 0.293 Uiso 0.543(9) 1 calc PR A 1
H72B H 0.0944 1.0096 0.4746 0.293 Uiso 0.543(9) 1 calc PR A 1
H72C H 0.1334 1.0416 0.5194 0.293 Uiso 0.543(9) 1 calc PR A 1
N66B N 0.1207(6) 0.972(4) 0.4372(12) 0.070(7) Uiso 0.457(9) 1 d PD A 2
H66B H 0.1319 1.0598 0.4419 0.084 Uiso 0.457(9) 1 calc PR A 2
C67B C 0.1338(9) 0.858(6) 0.3967(18) 0.094(10) Uiso 0.457(9) 1 d P A 2
H67C H 0.1239 0.7606 0.3950 0.112 Uiso 0.457(9) 1 calc PR A 2
H67D H 0.1283 0.8907 0.3491 0.112 Uiso 0.457(9) 1 calc PR A 2
C68B C 0.1719(13) 0.855(9) 0.440(3) 0.14(2) Uiso 0.457(9) 1 d P A 2
H68D H 0.1827 0.7981 0.4165 0.210 Uiso 0.457(9) 1 calc PR A 2
H68E H 0.1768 0.8120 0.4851 0.210 Uiso 0.457(9) 1 calc PR A 2
H68F H 0.1806 0.9548 0.4465 0.210 Uiso 0.457(9) 1 calc PR A 2
C69B C 0.0830(7) 0.997(4) 0.3977(15) 0.070(8) Uiso 0.457(9) 1 d PD A 2
H69C H 0.0714 0.9582 0.4251 0.084 Uiso 0.457(9) 1 calc PR A 2
H69D H 0.0786 1.1026 0.3920 0.084 Uiso 0.457(9) 1 calc PR A 2
C70B C 0.0686(16) 0.925(13) 0.327(3) 0.31(5) Uiso 0.457(9) 1 d PD A 2
H70D H 0.0443 0.9422 0.3049 0.469 Uiso 0.457(9) 1 calc PR A 2
H70E H 0.0730 0.8211 0.3326 0.469 Uiso 0.457(9) 1 calc PR A 2
H70F H 0.0791 0.9671 0.2991 0.469 Uiso 0.457(9) 1 calc PR A 2
C71B C 0.1317(10) 0.899(5) 0.510(2) 0.098(12) Uiso 0.457(9) 1 d PD A 2
H71C H 0.1281 0.9664 0.5426 0.117 Uiso 0.457(9) 1 calc PR A 2
H71D H 0.1557 0.8721 0.5296 0.117 Uiso 0.457(9) 1 calc PR A 2
C72B C 0.1092(13) 0.758(5) 0.499(3) 0.118(16) Uiso 0.457(9) 1 d PD A 2
H72D H 0.1127 0.7173 0.5439 0.178 Uiso 0.457(9) 1 calc PR A 2
H72E H 0.1153 0.6866 0.4728 0.178 Uiso 0.457(9) 1 calc PR A 2
H72F H 0.0855 0.7844 0.4739 0.178 Uiso 0.457(9) 1 calc PR A 2
O102 O 0.2188(3) 0.937(2) 0.9518(6) 0.246(16) Uani 1 1 d D . .
H102 H 0.2006 0.9092 0.9518 0.369 Uiso 1 1 calc R . .
C103 C 0.2311(7) 1.0852(19) 0.9970(10) 0.146(12) Uani 1 1 d D . .
H10A H 0.2171 1.1027 1.0218 0.218 Uiso 1 1 calc R . .
H10B H 0.2290 1.1670 0.9663 0.218 Uiso 1 1 calc R . .
H10C H 0.2545 1.0749 1.0300 0.218 Uiso 1 1 calc R . .
C105 C 0.1339(14) 0.854(5) 0.216(4) 0.50(7) Uani 1 1 d . . .
H10D H 0.1196 0.8817 0.1684 0.755 Uiso 1 1 calc R . .
H10E H 0.1523 0.9235 0.2358 0.755 Uiso 1 1 calc R . .
H10F H 0.1207 0.8528 0.2430 0.755 Uiso 1 1 calc R . .
O106 O 0.1493(8) 0.692(6) 0.2165(12) 0.47(4) Uani 1 1 d . . .
H106 H 0.1675 0.6996 0.2129 0.705 Uiso 1 1 calc R . .
O108 O 0.1066(5) 0.187(4) 0.6421(9) 0.72(10) Uani 0.71(4) 1 d PD . .
H108 H 0.1207 0.1504 0.6302 1.085 Uiso 0.71(4) 1 calc PR . .
C109 C 0.1121(14) 0.345(4) 0.651(4) 0.29(5) Uani 0.71(4) 1 d PD . .
H10G H 0.1322 0.3708 0.6441 0.439 Uiso 0.71(4) 1 calc PR . .
H10H H 0.1150 0.3734 0.6968 0.439 Uiso 0.71(4) 1 calc PR . .
H10I H 0.0926 0.3956 0.6163 0.439 Uiso 0.71(4) 1 calc PR . .
O111 O 0.0143(6) 0.397(4) 0.3011(14) 0.159 Uani 0.543(9) 1 d PD A 1
H111 H -0.0023 0.3674 0.3069 0.238 Uiso 0.543(9) 1 calc PR A 1
C112 C 0.0166(9) 0.555(4) 0.309(2) 0.15(2) Uani 0.543(9) 1 d PD A 1
H11A H 0.0017 0.6009 0.2653 0.224 Uiso 0.543(9) 1 calc PR A 1
H11B H 0.0398 0.5862 0.3207 0.224 Uiso 0.543(9) 1 calc PR A 1
H11C H 0.0100 0.5848 0.3452 0.224 Uiso 0.543(9) 1 calc PR A 1
O5 O 0.16500(18) 0.2338(9) 0.5022(3) 0.0443(17) Uani 1 1 d . . .
O6 O 0.17018(16) 0.5017(8) 0.5079(4) 0.0397(15) Uani 1 1 d . . .
O7 O 0.12901(19) 0.1944(9) 0.8724(4) 0.052(2) Uani 1 1 d . A .
O8 O 0.13644(18) 0.4635(8) 0.8917(4) 0.0457(17) Uani 1 1 d . A .
Si1 Si 0.16000(6) 0.3690(4) 0.43982(12) 0.0362(6) Uani 1 1 d . A .
Si2 Si 0.11453(7) 0.3258(5) 0.91549(16) 0.0519(8) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
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
C12 C11 O5 122.8(11) . .
C12 C11 C16 123.8(11) . .
O5 C11 C16 113.0(9) . .
C13 C12 C11 118.6(12) . .
C12 C13 C14 121.0(10) . .
C12 C13 C18 126.8(11) . .
C14 C13 C18 111.9(9) . .
C13 C14 C15 119.0(10) . .
C13 C14 C21 115.7(9) . .
C15 C14 C21 125.1(10) . .
C16 C15 C14 123.2(11) . .
O6 C16 C15 135.1(11) . .
O6 C16 C11 110.9(10) . .
C15 C16 C11 114.0(11) . .
C23 C18 C19 107.5(8) . .
C23 C18 C17 116.1(9) . .
C19 C18 C17 109.3(9) . .
C23 C18 C13 106.8(7) . .
C19 C18 C13 106.4(9) . .
C17 C18 C13 110.3(8) . .
C18 C19 C20 110.1(8) . .
C21 C20 C19 111.6(8) . .
C22 C21 C28 113.5(9) . .
C22 C21 C20 113.5(8) . .
C28 C21 C20 105.8(8) . .
C22 C21 C14 115.0(9) . .
C28 C21 C14 102.7(7) . .
C20 C21 C14 105.4(8) . .
C28 C23 C24 122.1(8) . .
C28 C23 C18 112.9(8) . .
C24 C23 C18 124.9(9) . .
C23 C24 C25 116.5(9) . .
O7 C25 C26 116.0(10) . .
O7 C25 C24 122.8(10) . .
C26 C25 C24 121.0(9) . .
C27 C26 C25 121.6(9) . .
C27 C26 O8 128.4(9) . .
C25 C26 O8 110.0(9) . .
C26 C27 C28 120.4(9) . .
C23 C28 C27 118.1(9) . .
C23 C28 C21 115.4(8) . .
C27 C28 C21 126.5(8) . .
C43A O3A Si1 107.3(14) . .
C44A O4A Si1 104.1(14) . .
C29A O9A Si2 116.5(18) . .
C34A O10A Si2 111.6(14) . .
C34A C29A O9A 114.5(18) . .
C34A C29A C30A 116.6(17) . .
O9A C29A C30A 129(2) . .
C29A C30A C31A 121(2) . .
C32A C31A C30A 120.1(18) . .
C32A C31A C36A 111.7(17) . .
C30A C31A C36A 128(2) . .
C33A C32A C31A 121.2(18) . .
C33A C32A C39A 125(2) . .
C31A C32A C39A 113.6(15) . .
C32A C33A C34A 113(2) . .
C29A C34A O10A 111.0(16) . .
C29A C34A C33A 127.5(16) . .
O10A C34A C33A 120.8(18) . .
C31A C36A C41A 106.4(15) . .
C31A C36A C37A 107.9(16) . .
C41A C36A C37A 105.3(15) . .
C31A C36A C35A 112.0(17) . .
C41A C36A C35A 115.3(16) . .
C37A C36A C35A 109.4(15) . .
C38A C37A C36A 107.6(15) . .
C37A C38A C39A 113.5(15) . .
C46A C39A C40A 115.5(16) . .
C46A C39A C32A 106.3(15) . .
C40A C39A C32A 112.4(14) . .
C46A C39A C38A 104.4(14) . .
C40A C39A C38A 110.8(15) . .
C32A C39A C38A 106.7(14) . .
C46A C41A C42A 123.7(17) . .
C46A C41A C36A 114.1(16) . .
C42A C41A C36A 121.9(18) . .
C43A C42A C41A 116.7(18) 2_556 .
C44A C43A C42A 122(2) . 2_556
C44A C43A O3A 113(2) . .
C42A C43A O3A 125(2) 2_556 .
C43A C44A O4A 119(2) . .
C43A C44A C45A 116(2) . 2_556
O4A C44A C45A 122(2) . 2_556
C46A C45A C44A 129(2) . 2_556
C45A C46A C41A 113(2) . .
C45A C46A C39A 133(2) . .
C41A C46A C39A 114.7(16) . .
C43B O3B Si1 120.5(18) . .
C44B O4B Si1 116.0(18) . .
C29B O9B Si2 120(3) . .
C34B O10B Si2 108.3(19) . .
O9B C29B C34B 103(3) . .
O9B C29B C30B 133(4) . .
C34B C29B C30B 124(3) . .
C31B C30B C29B 114(3) . .
C32B C31B C30B 127(2) . .
C32B C31B C36B 112.7(18) . .
C30B C31B C36B 120(2) . .
C31B C32B C33B 117.3(18) . .
C31B C32B C39B 119(2) . .
C33B C32B C39B 123(2) . .
C34B C33B C32B 115(2) . .
C29B C34B O10B 121(3) . .
C29B C34B C33B 122(3) . .
O10B C34B C33B 116(3) . .
C35B C36B C37B 109.8(15) . .
C35B C36B C31B 118.8(16) . .
C37B C36B C31B 102.3(15) . .
C35B C36B C41B 117.8(17) . .
C37B C36B C41B 103.8(15) . .
C31B C36B C41B 102.2(16) . .
C38B C37B C36B 112.2(17) . .
C39B C38B C37B 111.8(18) . .
C40B C39B C38B 110.8(17) . .
C40B C39B C32B 116.5(19) . .
C38B C39B C32B 105.2(18) . .
C40B C39B C46B 112.7(18) . .
C38B C39B C46B 108.0(16) . .
C32B C39B C46B 103.1(15) . .
C46B C41B C42B 122(2) . .
C46B C41B C36B 121(2) . .
C42B C41B C36B 117(2) . .
C41B C42B C43B 115(3) . 2_556
O3B C43B C42B 131(3) . 2_556
O3B C43B C44B 106(2) . .
C42B C43B C44B 123(2) 2_556 .
O4B C44B C45B 114(3) . .
O4B C44B C43B 110(2) . .
C45B C44B C43B 135(3) . .
C44B C45B C46B 91(2) . 2_556
C41B C46B C39B 108.9(19) . .
C41B C46B C45B 132(2) . 2_556
C39B C46B C45B 118(2) . 2_556
C48A C47 C52B 65.8(15) . .
C48A C47 C48B 79.2(13) . .
C52B C47 C48B 116(2) . .
C48A C47 C52A 114.9(10) . .
C52B C47 C52A 79.0(17) . .
C48B C47 C52A 69.3(13) . .
C48A C47 Si1 125.6(9) . .
C52B C47 Si1 126.3(17) . .
C48B C47 Si1 117.9(12) . .
C52A C47 Si1 119.5(8) . .
C49A C50 C51B 68.7(19) . .
C49A C50 C49B 82.6(16) . .
C51B C50 C49B 116(2) . .
C49A C50 C51A 123.2(12) . .
C51B C50 C51A 85.3(18) . .
C49B C50 C51A 64.8(16) . .
C47 C48A C49A 127.5(14) . .
C50 C49A C48A 117.1(15) . .
C52A C51A C50 114.4(13) . .
C51A C52A C47 122.4(13) . .
C49B C48B C47 117(3) . .
C48B C49B C50 126(4) . .
C50 C51B C52B 118(3) . .
C51B C52B C47 127(4) . .
C58 C53 C54 115.9(13) . .
C58 C53 Si2 123.4(11) . .
C54 C53 Si2 120.6(10) . .
C55 C54 C53 120.3(13) . .
C54 C55 C56 119.3(14) . .
C57 C56 C55 118.4(16) . .
C56 C57 C58 120.5(19) . .
C53 C58 C57 124.8(15) . .
C60A N59A C64A 104(4) . .
C60A N59A C62A 95(4) . .
C64A N59A C62A 93(3) . .
C61A C60A N59A 121(6) . .
N59A C62A C63A 95(4) . .
C65A C64A N59A 116(4) . .
C60B N59B C62B 106(2) . .
C60B N59B C64B 117(2) . .
C62B N59B C64B 122(2) . .
N59B C60B C61B 100(3) . .
C63B C62B N59B 122(4) . .
N59B C64B C65B 78(3) . .
C71A N66A C67A 100(4) . .
C71A N66A C69A 107(3) . .
C67A N66A C69A 118(3) . .
C68A C67A N66A 106(3) . .
C70A C69A N66A 99(3) . .
N66A C71A C72A 107(3) . .
C69B N66B C71B 115(3) . .
C69B N66B C67B 110(2) . .
C71B N66B C67B 103(3) . .
C68B C67B N66B 103(4) . .
C70B C69B N66B 113(3) . .
N66B C71B C72B 107(3) . .
C11 O5 Si1 112.3(7) . .
C16 O6 Si1 114.4(7) . .
C25 O7 Si2 110.6(7) . .
C26 O8 Si2 113.1(6) . .
O4B Si1 O3B 86.1(9) . .
O4B Si1 O5 148.3(7) . .
O3B Si1 O5 80.7(7) . .
O4B Si1 O6 90.2(7) . .
O3B Si1 O6 150.9(7) . .
O5 Si1 O6 87.6(3) . .
O4B Si1 O4A 10.6(8) . .
O3B Si1 O4A 87.7(8) . .
O5 Si1 O4A 139.0(6) . .
O6 Si1 O4A 83.8(6) . .
O4B Si1 O3A 87.3(8) . .
O3B Si1 O3A 10.6(8) . .
O5 Si1 O3A 84.9(6) . .
O6 Si1 O3A 161.5(6) . .
O4A Si1 O3A 90.8(8) . .
O4B Si1 C47 103.6(7) . .
O3B Si1 C47 105.6(7) . .
O5 Si1 C47 107.7(4) . .
O6 Si1 C47 103.3(4) . .
O4A Si1 C47 113.3(7) . .
O3A Si1 C47 95.1(6) . .
O10B Si2 O9A 79.8(9) . .
O10B Si2 O7 148.8(7) . .
O9A Si2 O7 90.6(8) . .
O10B Si2 O8 89.4(7) . .
O9A Si2 O8 158.5(8) . .
O7 Si2 O8 89.1(3) . .
O10B Si2 O9B 87.4(11) . .
O9A Si2 O9B 11.2(11) . .
O7 Si2 O9B 80.0(9) . .
O8 Si2 O9B 152.9(9) . .
O10B Si2 O10A 13.1(7) . .
O9A Si2 O10A 85.4(9) . .
O7 Si2 O10A 138.1(6) . .
O8 Si2 O10A 80.5(6) . .
O9B Si2 O10A 91.1(9) . .
O10B Si2 C53 104.2(8) . .
O9A Si2 C53 97.9(8) . .
O7 Si2 C53 106.5(5) . .
O8 Si2 C53 102.8(5) . .
O9B Si2 C53 104.1(9) . .
O10A Si2 C53 115.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.391(14) .
C11 O5 1.395(12) .
C11 C16 1.401(15) .
C12 C13 1.342(15) .
C13 C14 1.364(15) .
C13 C18 1.569(13) .
C14 C15 1.397(14) .
C14 C21 1.578(15) .
C15 C16 1.375(15) .
C16 O6 1.352(13) .
C17 C18 1.549(16) .
C18 C23 1.508(12) .
C18 C19 1.523(15) .
C19 C20 1.545(15) .
C20 C21 1.543(13) .
C21 C22 1.516(13) .
C21 C28 1.531(12) .
C23 C28 1.394(11) .
C23 C24 1.399(12) .
C24 C25 1.421(14) .
C25 O7 1.365(11) .
C25 C26 1.387(15) .
C26 C27 1.326(14) .
C26 O8 1.390(10) .
C27 C28 1.429(12) .
O3A C43A 1.41(3) .
O3A Si1 1.878(18) .
O4A C44A 1.44(3) .
O4A Si1 1.788(18) .
O9A C29A 1.36(3) .
O9A Si2 1.71(2) .
O10A C34A 1.42(2) .
O10A Si2 1.829(16) .
C29A C34A 1.32(3) .
C29A C30A 1.37(2) .
C30A C31A 1.42(3) .
C31A C32A 1.40(3) .
C31A C36A 1.52(2) .
C32A C33A 1.37(2) .
C32A C39A 1.54(2) .
C33A C34A 1.47(3) .
C35A C36A 1.54(3) .
C36A C41A 1.53(3) .
C36A C37A 1.55(2) .
C37A C38A 1.502(17) .
C38A C39A 1.54(2) .
C39A C46A 1.45(3) .
C39A C40A 1.53(3) .
C41A C46A 1.350(17) .
C41A C42A 1.46(3) .
C42A C43A 1.36(3) 2_556
C43A C44A 1.32(3) .
C43A C42A 1.36(3) 2_556
C44A C45A 1.43(3) 2_556
C45A C46A 1.293(17) .
C45A C44A 1.43(3) 2_556
O3B C43B 1.30(3) .
O3B Si1 1.73(2) .
O4B C44B 1.37(3) .
O4B Si1 1.708(19) .
O9B C29B 1.26(4) .
O9B Si2 1.79(3) .
O10B C34B 1.42(4) .
O10B Si2 1.622(17) .
C29B C34B 1.35(2) .
C29B C30B 1.39(4) .
C30B C31B 1.38(3) .
C31B C32B 1.35(3) .
C31B C36B 1.58(3) .
C32B C33B 1.49(3) .
C32B C39B 1.53(3) .
C33B C34B 1.43(4) .
C35B C36B 1.47(3) .
C36B C37B 1.59(3) .
C36B C41B 1.62(3) .
C37B C38B 1.549(18) .
C38B C39B 1.53(3) .
C39B C40B 1.52(3) .
C39B C46B 1.63(3) .
C41B C46B 1.34(3) .
C41B C42B 1.38(4) .
C42B C43B 1.43(4) 2_556
C43B C42B 1.43(4) 2_556
C43B C44B 1.51(4) .
C44B C45B 1.47(4) .
C45B C46B 1.86(4) 2_556
C46B C45B 1.86(4) 2_556
C47 C48A 1.328(16) .
C47 C52B 1.37(4) .
C47 C48B 1.42(4) .
C47 C52A 1.464(17) .
C47 Si1 1.883(8) .
C50 C49A 1.30(2) .
C50 C51B 1.34(2) .
C50 C49B 1.43(4) .
C50 C51A 1.52(2) .
C48A C49A 1.403(18) .
C51A C52A 1.388(19) .
C48B C49B 1.329(19) .
C51B C52B 1.346(19) .
C53 C58 1.33(2) .
C53 C54 1.430(16) .
C53 Si2 1.895(14) .
C54 C55 1.423(18) .
C55 C56 1.45(2) .
C56 C57 1.31(2) .
C57 C58 1.44(2) .
N59A C60A 1.50(2) .
N59A C64A 1.65(4) .
N59A C62A 1.73(8) .
C60A C61A 1.28(8) .
C62A C63A 1.85(7) .
C64A C65A 1.548(19) .
N59B C60B 1.521(18) .
N59B C62B 1.54(4) .
N59B C64B 1.84(5) .
C60B C61B 1.66(6) .
C62B C63B 1.56(2) .
C64B C65B 1.99(6) .
N66A C71A 1.49(4) .
N66A C67A 1.52(4) .
N66A C69A 1.63(5) .
C67A C68A 1.50(4) .
C69A C70A 1.60(4) .
C71A C72A 1.60(4) .
N66B C69B 1.50(4) .
N66B C71B 1.55(5) .
N66B C67B 1.59(5) .
C67B C68B 1.51(6) .
C69B C70B 1.49(4) .
C71B C72B 1.55(2) .
O102 C103 1.599(17) .
C105 O106 1.60(7) .
O108 C109 1.44(2) .
O111 C112 1.44(2) .
O5 Si1 1.736(8) .
O6 Si1 1.774(8) .
O7 Si2 1.757(9) .
O8 Si2 1.756(8) .
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_4
O5 C11 C12 C13 -176.3(8) . .
C16 C11 C12 C13 -3.2(15) . .
C11 C12 C13 C14 3.7(15) . .
C11 C12 C13 C18 177.7(8) . .
C12 C13 C14 C15 -5.2(15) . .
C18 C13 C14 C15 -180.0(8) . .
C12 C13 C14 C21 179.0(8) . .
C18 C13 C14 C21 4.2(12) . .
C13 C14 C15 C16 6.2(15) . .
C21 C14 C15 C16 -178.4(9) . .
C14 C15 C16 O6 176.9(10) . .
C14 C15 C16 C11 -5.3(15) . .
C12 C11 C16 O6 -177.9(8) . .
O5 C11 C16 O6 -4.1(12) . .
C12 C11 C16 C15 3.8(15) . .
O5 C11 C16 C15 177.5(7) . .
C12 C13 C18 C23 -121.6(10) . .
C14 C13 C18 C23 52.8(11) . .
C12 C13 C18 C19 123.8(10) . .
C14 C13 C18 C19 -61.8(10) . .
C12 C13 C18 C17 5.4(14) . .
C14 C13 C18 C17 179.8(9) . .
C23 C18 C19 C20 -57.2(11) . .
C17 C18 C19 C20 175.9(8) . .
C13 C18 C19 C20 56.9(10) . .
C18 C19 C20 C21 1.2(12) . .
C19 C20 C21 C22 178.2(9) . .
C19 C20 C21 C28 53.2(11) . .
C19 C20 C21 C14 -55.1(10) . .
C13 C14 C21 C22 179.7(9) . .
C15 C14 C21 C22 4.1(13) . .
C13 C14 C21 C28 -56.6(11) . .
C15 C14 C21 C28 127.9(9) . .
C13 C14 C21 C20 53.9(11) . .
C15 C14 C21 C20 -121.6(10) . .
C19 C18 C23 C28 58.2(10) . .
C17 C18 C23 C28 -179.1(8) . .
C13 C18 C23 C28 -55.7(11) . .
C19 C18 C23 C24 -124.9(10) . .
C17 C18 C23 C24 -2.1(13) . .
C13 C18 C23 C24 121.3(10) . .
C28 C23 C24 C25 -2.8(13) . .
C18 C23 C24 C25 -179.4(9) . .
C23 C24 C25 O7 175.9(9) . .
C23 C24 C25 C26 0.6(15) . .
O7 C25 C26 C27 -177.0(9) . .
C24 C25 C26 C27 -1.5(16) . .
O7 C25 C26 O8 2.6(13) . .
C24 C25 C26 O8 178.1(8) . .
C25 C26 C27 C28 4.2(15) . .
O8 C26 C27 C28 -175.3(8) . .
C24 C23 C28 C27 5.4(13) . .
C18 C23 C28 C27 -177.5(7) . .
C24 C23 C28 C21 -176.7(8) . .
C18 C23 C28 C21 0.3(11) . .
C26 C27 C28 C23 -6.1(14) . .
C26 C27 C28 C21 176.3(9) . .
C22 C21 C28 C23 178.7(8) . .
C20 C21 C28 C23 -56.3(10) . .
C14 C21 C28 C23 54.0(10) . .
C22 C21 C28 C27 -3.6(13) . .
C20 C21 C28 C27 121.4(10) . .
C14 C21 C28 C27 -128.4(9) . .
Si2 O9A C29A C34A -1(2) . .
Si2 O9A C29A C30A -176.3(16) . .
C34A C29A C30A C31A 4(3) . .
O9A C29A C30A C31A 179.2(19) . .
C29A C30A C31A C32A -2(3) . .
C29A C30A C31A C36A 179.0(18) . .
C30A C31A C32A C33A 3(3) . .
C36A C31A C32A C33A -178.2(16) . .
C30A C31A C32A C39A 179.2(15) . .
C36A C31A C32A C39A -2(2) . .
C31A C32A C33A C34A -4(2) . .
C39A C32A C33A C34A 179.7(15) . .
O9A C29A C34A O10A 7(2) . .
C30A C29A C34A O10A -176.3(16) . .
O9A C29A C34A C33A 177.8(18) . .
C30A C29A C34A C33A -6(3) . .
Si2 O10A C34A C29A -10.8(19) . .
Si2 O10A C34A C33A 178.1(13) . .
C32A C33A C34A C29A 6(3) . .
C32A C33A C34A O10A 175.9(15) . .
C32A C31A C36A C41A 54(2) . .
C30A C31A C36A C41A -127(2) . .
C32A C31A C36A C37A -59(2) . .
C30A C31A C36A C37A 120(2) . .
C32A C31A C36A C35A -179.5(15) . .
C30A C31A C36A C35A -1(3) . .
C31A C36A C37A C38A 61.2(19) . .
C41A C36A C37A C38A -52.2(18) . .
C35A C36A C37A C38A -176.7(13) . .
C36A C37A C38A C39A -4.8(19) . .
C33A C32A C39A C46A 122.3(19) . .
C31A C32A C39A C46A -54(2) . .
C33A C32A C39A C40A -5(2) . .
C31A C32A C39A C40A 178.7(15) . .
C33A C32A C39A C38A -126.7(18) . .
C31A C32A C39A C38A 57.1(19) . .
C37A C38A C39A C46A 60.3(19) . .
C37A C38A C39A C40A -174.7(14) . .
C37A C38A C39A C32A -52.1(19) . .
C31A C36A C41A C46A -53(2) . .
C37A C36A C41A C46A 61.2(19) . .
C35A C36A C41A C46A -178.0(15) . .
C31A C36A C41A C42A 120.4(18) . .
C37A C36A C41A C42A -125.1(16) . .
C35A C36A C41A C42A -4(2) . .
C46A C41A C42A C43A -4(2) . 2_556
C36A C41A C42A C43A -176.6(15) . 2_556
Si1 O3A C43A C44A -1(2) . .
Si1 O3A C43A C42A 177.5(16) . 2_556
C42A C43A C44A O4A 164.9(17) 2_556 .
O3A C43A C44A O4A -17(3) . .
C42A C43A C44A C45A 3(3) 2_556 2_556
O3A C43A C44A C45A -178.0(16) . 2_556
Si1 O4A C44A C43A 26(3) . .
Si1 O4A C44A C45A -174.3(17) . 2_556
C44A C45A C46A C41A -6(3) 2_556 .
C44A C45A C46A C39A 179(2) 2_556 .
C42A C41A C46A C45A 7(3) . .
C36A C41A C46A C45A -179.5(15) . .
C42A C41A C46A C39A -176.9(14) . .
C36A C41A C46A C39A -3(2) . .
C40A C39A C46A C45A -3(3) . .
C32A C39A C46A C45A -128(2) . .
C38A C39A C46A C45A 119(2) . .
C40A C39A C46A C41A -177.8(15) . .
C32A C39A C46A C41A 57(2) . .
C38A C39A C46A C41A -56(2) . .
Si2 O9B C29B C34B 7(3) . .
Si2 O9B C29B C30B -179(3) . .
O9B C29B C30B C31B -173(3) . .
C34B C29B C30B C31B 0(4) . .
C29B C30B C31B C32B -2(4) . .
C29B C30B C31B C36B 178(2) . .
C30B C31B C32B C33B 2(3) . .
C36B C31B C32B C33B -178.0(16) . .
C30B C31B C32B C39B -178(2) . .
C36B C31B C32B C39B 2(2) . .
C31B C32B C33B C34B 0(3) . .
C39B C32B C33B C34B 180(2) . .
O9B C29B C34B O10B -5(4) . .
C30B C29B C34B O10B 180(3) . .
O9B C29B C34B C33B 177(3) . .
C30B C29B C34B C33B 2(5) . .
Si2 O10B C34B C29B 2(3) . .
Si2 O10B C34B C33B 179.8(19) . .
C32B C33B C34B C29B -1(4) . .
C32B C33B C34B O10B -179(2) . .
C32B C31B C36B C35B -178.6(17) . .
C30B C31B C36B C35B 1(3) . .
C32B C31B C36B C37B -57(2) . .
C30B C31B C36B C37B 123(2) . .
C32B C31B C36B C41B 50(2) . .
C30B C31B C36B C41B -130(2) . .
C35B C36B C37B C38B -175.9(16) . .
C31B C36B C37B C38B 57(2) . .
C41B C36B C37B C38B -49(2) . .
C36B C37B C38B C39B -3(2) . .
C37B C38B C39B C40B -177.8(17) . .
C37B C38B C39B C32B -51(2) . .
C37B C38B C39B C46B 58(2) . .
C31B C32B C39B C40B 178.7(19) . .
C33B C32B C39B C40B -1(3) . .
C31B C32B C39B C38B 56(2) . .
C33B C32B C39B C38B -125(2) . .
C31B C32B C39B C46B -57(2) . .
C33B C32B C39B C46B 122.4(19) . .
C35B C36B C41B C46B 177.0(19) . .
C37B C36B C41B C46B 55(2) . .
C31B C36B C41B C46B -51(2) . .
C35B C36B C41B C42B 0(3) . .
C37B C36B C41B C42B -121(2) . .
C31B C36B C41B C42B 132(2) . .
C46B C41B C42B C43B 7(3) . 2_556
C36B C41B C42B C43B -176.5(19) . 2_556
Si1 O3B C43B C42B 168(2) . 2_556
Si1 O3B C43B C44B -14(3) . .
Si1 O4B C44B C45B -178.4(19) . .
Si1 O4B C44B C43B -6(3) . .
O3B C43B C44B O4B 12(3) . .
C42B C43B C44B O4B -170(2) 2_556 .
O3B C43B C44B C45B -178(3) . .
C42B C43B C44B C45B 0(5) 2_556 .
O4B C44B C45B C46B 165(2) . 2_556
C43B C44B C45B C46B -5(4) . 2_556
C42B C41B C46B C39B 174.1(19) . .
C36B C41B C46B C39B -3(3) . .
C42B C41B C46B C45B -16(4) . 2_556
C36B C41B C46B C45B 167.7(18) . 2_556
C40B C39B C46B C41B -178.8(18) . .
C38B C39B C46B C41B -56(2) . .
C32B C39B C46B C41B 55(2) . .
C40B C39B C46B C45B 9(2) . 2_556
C38B C39B C46B C45B 132.0(18) . 2_556
C32B C39B C46B C45B -117(2) . 2_556
C52B C47 C48A C49A -60(2) . .
C48B C47 C48A C49A 64.6(18) . .
C52A C47 C48A C49A 3.6(19) . .
Si1 C47 C48A C49A -178.7(11) . .
C51B C50 C49A C48A 69(2) . .
C49B C50 C49A C48A -53.2(19) . .
C51A C50 C49A C48A 0(2) . .
C47 C48A C49A C50 -5(2) . .
C49A C50 C51A C52A 5(2) . .
C51B C50 C51A C52A -55(2) . .
C49B C50 C51A C52A 67(2) . .
C50 C51A C52A C47 -7(2) . .
C48A C47 C52A C51A 2.6(19) . .
C52B C47 C52A C51A 59(2) . .
C48B C47 C52A C51A -64.0(18) . .
Si1 C47 C52A C51A -175.2(12) . .
C48A C47 C48B C49B -56.6(17) . .
C52B C47 C48B C49B -0.4(18) . .
C52A C47 C48B C49B 65.4(17) . .
Si1 C47 C48B C49B 178.7(14) . .
C47 C48B C49B C50 3(3) . .
C49A C50 C49B C48B 58(2) . .
C51B C50 C49B C48B -4(3) . .
C51A C50 C49B C48B -74(2) . .
C49A C50 C51B C52B -68(3) . .
C49B C50 C51B C52B 2(3) . .
C51A C50 C51B C52B 61(3) . .
C50 C51B C52B C47 1(4) . .
C48A C47 C52B C51B 62(3) . .
C48B C47 C52B C51B -1(3) . .
C52A C47 C52B C51B -62(3) . .
Si1 C47 C52B C51B 180(2) . .
C58 C53 C54 C55 0(2) . .
Si2 C53 C54 C55 177.6(12) . .
C53 C54 C55 C56 8(2) . .
C54 C55 C56 C57 -11(3) . .
C55 C56 C57 C58 6(4) . .
C54 C53 C58 C57 -5(3) . .
Si2 C53 C58 C57 177(2) . .
C56 C57 C58 C53 2(5) . .
C64A N59A C60A C61A 169(6) . .
C62A N59A C60A C61A -96(8) . .
C60A N59A C62A C63A 177(4) . .
C64A N59A C62A C63A -78(3) . .
C60A N59A C64A C65A -153(5) . .
C62A N59A C64A C65A 111(4) . .
C62B N59B C60B C61B 75(4) . .
C64B N59B C60B C61B -145(4) . .
C60B N59B C62B C63B 148(5) . .
C64B N59B C62B C63B 11(6) . .
C60B N59B C64B C65B -66(3) . .
C62B N59B C64B C65B 67(3) . .
C71A N66A C67A C68A 168(4) . .
C69A N66A C67A C68A -76(4) . .
C71A N66A C69A C70A -88(7) . .
C67A N66A C69A C70A 161(5) . .
C67A N66A C71A C72A 57(6) . .
C69A N66A C71A C72A -66(7) . .
C69B N66B C67B C68B 176(4) . .
C71B N66B C67B C68B -61(4) . .
C71B N66B C69B C70B -123(6) . .
C67B N66B C69B C70B -8(6) . .
C69B N66B C71B C72B 51(4) . .
C67B N66B C71B C72B -69(4) . .
C12 C11 O5 Si1 -174.1(7) . .
C16 C11 O5 Si1 12.1(10) . .
C15 C16 O6 Si1 172.3(10) . .
C11 C16 O6 Si1 -5.5(10) . .
C26 C25 O7 Si2 -8.9(12) . .
C24 C25 O7 Si2 175.7(8) . .
C27 C26 O8 Si2 -175.4(8) . .
C25 C26 O8 Si2 5.0(10) . .
C44B O4B Si1 O3B -1.4(19) . .
C44B O4B Si1 O5 -67(2) . .
C44B O4B Si1 O6 -152.4(18) . .
C44B O4B Si1 O4A -100(7) . .
C44B O4B Si1 O3A 9.2(17) . .
C44B O4B Si1 C47 103.8(18) . .
C43B O3B Si1 O4B 9.9(19) . .
C43B O3B Si1 O5 160.9(19) . .
C43B O3B Si1 O6 93(2) . .
C43B O3B Si1 O4A 20.4(18) . .
C43B O3B Si1 O3A -86(6) . .
C43B O3B Si1 C47 -93.2(19) . .
C11 O5 Si1 O4B -98.7(14) . .
C11 O5 Si1 O3B -165.5(9) . .
C11 O5 Si1 O6 -12.3(6) . .
C11 O5 Si1 O4A -90.0(11) . .
C11 O5 Si1 O3A -175.3(7) . .
C11 O5 Si1 C47 90.9(6) . .
C16 O6 Si1 O4B 158.7(9) . .
C16 O6 Si1 O3B 76.3(16) . .
C16 O6 Si1 O5 10.3(6) . .
C16 O6 Si1 O4A 150.2(8) . .
C16 O6 Si1 O3A 77(2) . .
C16 O6 Si1 C47 -97.3(7) . .
C44A O4A Si1 O4B 51(6) . .
C44A O4A Si1 O3B -29.9(13) . .
C44A O4A Si1 O5 -102.9(14) . .
C44A O4A Si1 O6 177.9(13) . .
C44A O4A Si1 O3A -19.8(13) . .
C44A O4A Si1 C47 76.1(14) . .
C43A O3A Si1 O4B 3.0(12) . .
C43A O3A Si1 O3B 86(6) . .
C43A O3A Si1 O5 152.2(12) . .
C43A O3A Si1 O6 86(2) . .
C43A O3A Si1 O4A 13.0(13) . .
C43A O3A Si1 C47 -100.5(12) . .
C48A C47 Si1 O4B -100.1(12) . .
C52B C47 Si1 O4B 175.7(19) . .
C48B C47 Si1 O4B -3.3(16) . .
C52A C47 Si1 O4B 77.5(11) . .
C48A C47 Si1 O3B -10.3(13) . .
C52B C47 Si1 O3B -94.6(19) . .
C48B C47 Si1 O3B 86.5(16) . .
C52A C47 Si1 O3B 167.2(11) . .
C48A C47 Si1 O5 74.7(10) . .
C52B C47 Si1 O5 -9.5(18) . .
C48B C47 Si1 O5 171.5(14) . .
C52A C47 Si1 O5 -107.7(9) . .
C48A C47 Si1 O6 166.5(10) . .
C52B C47 Si1 O6 82.2(18) . .
C48B C47 Si1 O6 -96.8(15) . .
C52A C47 Si1 O6 -16.0(9) . .
C48A C47 Si1 O4A -104.6(12) . .
C52B C47 Si1 O4A 171.1(19) . .
C48B C47 Si1 O4A -7.8(16) . .
C52A C47 Si1 O4A 72.9(11) . .
C48A C47 Si1 O3A -11.6(11) . .
C52B C47 Si1 O3A -95.8(18) . .
C48B C47 Si1 O3A 85.2(15) . .
C52A C47 Si1 O3A 166.0(10) . .
C34B O10B Si2 O9A -6.5(16) . .
C34B O10B Si2 O7 67(2) . .
C34B O10B Si2 O8 154.7(17) . .
C34B O10B Si2 O9B 1.7(18) . .
C34B O10B Si2 O10A 108(5) . .
C34B O10B Si2 C53 -102.2(17) . .
C29A O9A Si2 O10B 7.3(15) . .
C29A O9A Si2 O7 -142.9(16) . .
C29A O9A Si2 O8 -54(3) . .
C29A O9A Si2 O9B -125(8) . .
C29A O9A Si2 O10A -4.7(16) . .
C29A O9A Si2 C53 110.3(16) . .
C25 O7 Si2 O10B 96.9(15) . .
C25 O7 Si2 O9A 167.9(10) . .
C25 O7 Si2 O8 9.5(7) . .
C25 O7 Si2 O9B 164.5(11) . .
C25 O7 Si2 O10A 84.1(11) . .
C25 O7 Si2 C53 -93.6(8) . .
C26 O8 Si2 O10B -157.2(9) . .
C26 O8 Si2 O9A -98(2) . .
C26 O8 Si2 O7 -8.3(6) . .
C26 O8 Si2 O9B -74(2) . .
C26 O8 Si2 O10A -147.5(8) . .
C26 O8 Si2 C53 98.4(7) . .
C29B O9B Si2 O10B -6(3) . .
C29B O9B Si2 O9A 41(6) . .
C29B O9B Si2 O7 -157(3) . .
C29B O9B Si2 O8 -89(3) . .
C29B O9B Si2 O10A -18(2) . .
C29B O9B Si2 C53 98(2) . .
C34A O10A Si2 O10B -56(4) . .
C34A O10A Si2 O9A 8.6(13) . .
C34A O10A Si2 O7 94.3(13) . .
C34A O10A Si2 O8 172.2(12) . .
C34A O10A Si2 O9B 18.1(12) . .
C34A O10A Si2 C53 -88.1(13) . .
C58 C53 Si2 O10B 70.4(19) . .
C54 C53 Si2 O10B -106.7(13) . .
C58 C53 Si2 O9A -11.0(19) . .
C54 C53 Si2 O9A 171.9(14) . .
C58 C53 Si2 O7 -104.0(17) . .
C54 C53 Si2 O7 78.9(13) . .
C58 C53 Si2 O8 163.1(16) . .
C54 C53 Si2 O8 -14.0(13) . .
C58 C53 Si2 O9B -20(2) . .
C54 C53 Si2 O9B 162.4(14) . .
C58 C53 Si2 O10A 77.7(19) . .
C54 C53 Si2 O10A -99.5(12) . .
