#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101624.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_4101624
loop_
_publ_author_name
'Cheng, Jianhua'
'Ferguson, Michael J.'
'Takats, Josef'
_publ_section_title
;
 Synthesis and reaction of [(Tp(iPr2))LnH2]3 (Ln = Y, Lu) with CO:
 trinuclear cluster-bound propenolate en route to selective formation of
 propene.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2
_journal_page_last               3
_journal_paper_doi               10.1021/ja905679k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C84 H144 B3 N18 O3 Y3, 2(C6 H18 O Si2)'
_chemical_formula_sum            'C96 H180 B3 N18 O5 Si4 Y3'
_chemical_formula_weight         2078.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.1478(6)
_cell_angle_beta                 106.8217(6)
_cell_angle_gamma                109.7290(6)
_cell_formula_units_Z            2
_cell_length_a                   17.0572(8)
_cell_length_b                   19.6657(9)
_cell_length_c                   20.5279(9)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.26
_cell_volume                     6012.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48011
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  0.6020
_exptl_absorpt_correction_T_min  0.4412
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         24427
_refine_ls_number_restraints     576
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²+3.5844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                18160
_reflns_number_total             24427
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja905679k_si_001.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_database_code               4101624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.447331(19) 0.236980(16) 0.240379(15) 0.02902(8) Uani 1 1 d . . .
Y2 Y 0.24575(2) 0.258130(17) 0.170032(15) 0.02939(8) Uani 1 1 d . . .
Y3 Y 0.289207(19) 0.169960(17) 0.305217(15) 0.02875(8) Uani 1 1 d . . .
O1 O 0.21870(14) 0.24737(12) 0.26861(11) 0.0336(5) Uani 1 1 d . . .
O2 O 0.29914(13) 0.17827(11) 0.19847(10) 0.0286(4) Uani 1 1 d . . .
O3 O 0.42359(14) 0.22696(14) 0.33198(12) 0.0419(6) Uani 1 1 d . . .
N11 N 0.66347(17) 0.25560(15) 0.29125(15) 0.0406(7) Uani 1 1 d . A .
N12 N 0.60636(18) 0.27504(16) 0.31754(15) 0.0386(7) Uani 1 1 d . . .
N21 N 0.60743(19) 0.27024(17) 0.16768(16) 0.0445(7) Uani 1 1 d . A .
N22 N 0.5500(2) 0.30223(16) 0.17662(17) 0.0459(7) Uani 1 1 d . A .
N31 N 0.56142(19) 0.14132(16) 0.19157(19) 0.0503(8) Uani 1 1 d . . .
N32 N 0.47541(16) 0.12901(14) 0.18703(14) 0.0312(6) Uani 1 1 d . D .
N41 N 0.2238(2) 0.40290(16) 0.10865(16) 0.0548(9) Uani 1 1 d . . .
N42 N 0.26528(18) 0.38757(15) 0.16920(14) 0.0372(6) Uani 1 1 d . E .
N51 N 0.08141(17) 0.28885(14) 0.04861(14) 0.0340(6) Uani 1 1 d . . .
N52 N 0.08436(18) 0.25801(15) 0.10542(14) 0.0357(6) Uani 1 1 d . . .
N61 N 0.2131(2) 0.2999(2) 0.01329(17) 0.0625(10) Uani 1 1 d . . .
N62 N 0.24008(18) 0.25123(17) 0.04770(14) 0.0391(6) Uani 1 1 d . . .
N71 N 0.19131(18) 0.13211(15) 0.42342(13) 0.0357(6) Uani 1 1 d . F .
N72 N 0.25321(17) 0.19093(15) 0.41203(13) 0.0337(6) Uani 1 1 d . . .
N81 N 0.24279(18) 0.03211(15) 0.38697(14) 0.0368(6) Uani 1 1 d . F .
N82 N 0.31601(18) 0.07995(15) 0.37692(14) 0.0356(6) Uani 1 1 d . . .
N91 N 0.10541(17) 0.03776(15) 0.30219(13) 0.0325(6) Uani 1 1 d . F .
N92 N 0.14876(17) 0.05385(15) 0.25581(13) 0.0313(6) Uani 1 1 d . . .
C1 C 0.1766(3) 0.2859(2) 0.2998(2) 0.0475(9) Uani 1 1 d . . .
H1A H 0.1453 0.3070 0.2646 0.057 Uiso 1 1 calc R . .
H1B H 0.2227 0.3279 0.3391 0.057 Uiso 1 1 calc R . .
C2 C 0.1106(3) 0.2368(4) 0.3270(2) 0.0754(15) Uani 1 1 d . . .
H2A H 0.0837 0.1848 0.3056 0.090 Uiso 1 1 calc R . .
C3 C 0.0884(4) 0.2607(5) 0.3775(3) 0.122(3) Uani 1 1 d . . .
H3A H 0.1140 0.3124 0.4000 0.147 Uiso 1 1 calc R . .
H3B H 0.0463 0.2267 0.3921 0.147 Uiso 1 1 calc R . .
C13 C 0.6511(2) 0.3077(2) 0.3856(2) 0.0462(9) Uani 1 1 d . . .
C14 C 0.7361(3) 0.3077(3) 0.4036(2) 0.0683(13) Uani 1 1 d . A .
H14 H 0.7812 0.3268 0.4490 0.082 Uiso 1 1 calc R . .
C15 C 0.7423(3) 0.2751(3) 0.3440(2) 0.0593(11) Uani 1 1 d . . .
C16A C 0.8217(5) 0.2616(4) 0.3365(5) 0.074(4) Uani 0.75 1 d PD A 1
H16A H 0.8029 0.2230 0.2923 0.088 Uiso 0.75 1 calc PR A 1
C17A C 0.8909(6) 0.3325(5) 0.3368(7) 0.153(6) Uani 0.75 1 d PD A 1
H17A H 0.8668 0.3507 0.2964 0.183 Uiso 0.75 1 calc PR A 1
H17B H 0.9431 0.3236 0.3338 0.183 Uiso 0.75 1 calc PR A 1
H17C H 0.9085 0.3699 0.3803 0.183 Uiso 0.75 1 calc PR A 1
C18A C 0.8668(8) 0.2366(9) 0.4011(6) 0.175(6) Uani 0.75 1 d PD A 1
H18A H 0.8230 0.1921 0.4061 0.210 Uiso 0.75 1 calc PR A 1
H18B H 0.8900 0.2768 0.4436 0.210 Uiso 0.75 1 calc PR A 1
H18C H 0.9160 0.2251 0.3944 0.210 Uiso 0.75 1 calc PR A 1
C16B C 0.811(3) 0.2589(14) 0.329(3) 0.15(3) Uiso 0.25 1 d PD A 2
H16B H 0.8123 0.2677 0.2824 0.181 Uiso 0.25 1 calc PR A 2
C17B C 0.9006(19) 0.3080(15) 0.3861(16) 0.104(9) Uiso 0.25 1 d PD A 2
H17D H 0.9158 0.3599 0.3829 0.125 Uiso 0.25 1 calc PR A 2
H17E H 0.9468 0.2917 0.3798 0.125 Uiso 0.25 1 calc PR A 2
H17F H 0.8968 0.3042 0.4323 0.125 Uiso 0.25 1 calc PR A 2
C18B C 0.7982(16) 0.1779(11) 0.3296(13) 0.091(7) Uiso 0.25 1 d PD A 2
H18D H 0.7343 0.1467 0.3131 0.109 Uiso 0.25 1 calc PR A 2
H18E H 0.8268 0.1751 0.3775 0.109 Uiso 0.25 1 calc PR A 2
H18F H 0.8249 0.1600 0.2985 0.109 Uiso 0.25 1 calc PR A 2
C19 C 0.6109(3) 0.3399(2) 0.43062(19) 0.0518(10) Uani 1 1 d D . .
H19 H 0.5536 0.2998 0.4264 0.062 Uiso 1 1 calc R . .
C20 C 0.5897(4) 0.4033(3) 0.4053(3) 0.0765(14) Uani 1 1 d D . .
H20A H 0.5476 0.3847 0.3567 0.092 Uiso 1 1 calc R . .
H20B H 0.6447 0.4429 0.4075 0.092 Uiso 1 1 calc R . .
H20C H 0.5631 0.4233 0.4353 0.092 Uiso 1 1 calc R . .
C21 C 0.6714(3) 0.3654(3) 0.5078(2) 0.0801(16) Uani 1 1 d D . .
H21A H 0.6853 0.3240 0.5224 0.096 Uiso 1 1 calc R . .
H21B H 0.6410 0.3817 0.5365 0.096 Uiso 1 1 calc R . .
H21C H 0.7267 0.4070 0.5139 0.096 Uiso 1 1 calc R . .
C23 C 0.5501(3) 0.3492(2) 0.1348(2) 0.0561(11) Uani 1 1 d . . .
C24 C 0.6059(3) 0.3471(3) 0.0980(3) 0.0699(13) Uani 1 1 d . B .
H24D H 0.6177 0.3746 0.0646 0.084 Uiso 1 1 calc R . .
C25 C 0.6404(3) 0.2974(3) 0.1197(3) 0.0739(14) Uani 1 1 d . . .
C26A C 0.6957(15) 0.2688(8) 0.0883(10) 0.068(3) Uiso 0.34 1 d PD B 1
H26A H 0.7433 0.2675 0.1296 0.082 Uiso 0.34 1 calc PR B 1
C27A C 0.7464(13) 0.3288(10) 0.0559(11) 0.086(5) Uiso 0.34 1 d PD B 1
H27A H 0.7734 0.3070 0.0275 0.104 Uiso 0.34 1 calc PR B 1
H27B H 0.7932 0.3709 0.0937 0.104 Uiso 0.34 1 calc PR B 1
H27C H 0.7046 0.3461 0.0262 0.104 Uiso 0.34 1 calc PR B 1
C28A C 0.6465(11) 0.1901(8) 0.0476(9) 0.087(5) Uiso 0.34 1 d PD B 1
H28A H 0.6883 0.1701 0.0376 0.104 Uiso 0.34 1 calc PR B 1
H28B H 0.6022 0.1873 0.0034 0.104 Uiso 0.34 1 calc PR B 1
H28C H 0.6163 0.1607 0.0750 0.104 Uiso 0.34 1 calc PR B 1
C26B C 0.7271(12) 0.3012(11) 0.1127(8) 0.079(5) Uiso 0.33 1 d PD B 2
H26B H 0.7396 0.2598 0.1312 0.095 Uiso 0.33 1 calc PR B 2
C27B C 0.808(2) 0.3729(18) 0.1550(18) 0.27(2) Uiso 0.33 1 d PD B 2
H27D H 0.8021 0.4143 0.1346 0.329 Uiso 0.33 1 calc PR B 2
H27E H 0.8621 0.3671 0.1540 0.329 Uiso 0.33 1 calc PR B 2
H27F H 0.8102 0.3834 0.2037 0.329 Uiso 0.33 1 calc PR B 2
C28B C 0.7167(15) 0.2846(13) 0.0342(8) 0.100(6) Uiso 0.33 1 d PD B 2
H28D H 0.7408 0.3316 0.0212 0.120 Uiso 0.33 1 calc PR B 2
H28E H 0.6534 0.2581 0.0053 0.120 Uiso 0.33 1 calc PR B 2
H28F H 0.7491 0.2536 0.0263 0.120 Uiso 0.33 1 calc PR B 2
C26C C 0.6949(13) 0.2529(10) 0.0884(9) 0.068(3) Uiso 0.33 1 d PD B 3
H26C H 0.7091 0.2169 0.1116 0.082 Uiso 0.33 1 calc PR B 3
C27C C 0.7777(13) 0.3300(9) 0.0956(12) 0.100(6) Uiso 0.33 1 d PD B 3
H27G H 0.8097 0.3553 0.1444 0.120 Uiso 0.33 1 calc PR B 3
H27H H 0.7548 0.3618 0.0713 0.120 Uiso 0.33 1 calc PR B 3
H27I H 0.8172 0.3182 0.0755 0.120 Uiso 0.33 1 calc PR B 3
C28C C 0.6522(15) 0.2301(14) 0.0095(9) 0.133(8) Uiso 0.33 1 d PD B 3
H28G H 0.6845 0.2070 -0.0100 0.159 Uiso 0.33 1 calc PR B 3
H28H H 0.6533 0.2734 -0.0079 0.159 Uiso 0.33 1 calc PR B 3
H28I H 0.5916 0.1955 -0.0038 0.159 Uiso 0.33 1 calc PR B 3
C29A C 0.5239(7) 0.4100(6) 0.1459(6) 0.056(3) Uani 0.50 1 d PD C 1
H29A H 0.4770 0.3945 0.1673 0.068 Uiso 0.50 1 calc PR C 1
C30A C 0.4804(10) 0.4197(8) 0.0746(7) 0.104(6) Uani 0.50 1 d PD C 1
H30A H 0.4542 0.4564 0.0795 0.125 Uiso 0.50 1 calc PR C 1
H30B H 0.4337 0.3719 0.0450 0.125 Uiso 0.50 1 calc PR C 1
H30C H 0.5252 0.4370 0.0527 0.125 Uiso 0.50 1 calc PR C 1
C31A C 0.5942(10) 0.4837(6) 0.1921(8) 0.107(5) Uani 0.50 1 d PD C 1
H31A H 0.5677 0.5206 0.1940 0.128 Uiso 0.50 1 calc PR C 1
H31B H 0.6418 0.5004 0.1730 0.128 Uiso 0.50 1 calc PR C 1
H31C H 0.6189 0.4779 0.2396 0.128 Uiso 0.50 1 calc PR C 1
C29B C 0.4799(7) 0.3887(6) 0.1209(6) 0.056(3) Uani 0.50 1 d PD C 2
H29B H 0.4297 0.3599 0.1353 0.068 Uiso 0.50 1 calc PR C 2
C30B C 0.4397(9) 0.3925(8) 0.0464(7) 0.097(5) Uani 0.50 1 d PD C 2
H30D H 0.4139 0.3425 0.0150 0.116 Uiso 0.50 1 calc PR C 2
H30E H 0.4861 0.4257 0.0326 0.116 Uiso 0.50 1 calc PR C 2
H30F H 0.3930 0.4117 0.0431 0.116 Uiso 0.50 1 calc PR C 2
C31B C 0.5278(10) 0.4634(7) 0.1712(7) 0.098(4) Uani 0.50 1 d PD C 2
H31D H 0.5458 0.4575 0.2193 0.117 Uiso 0.50 1 calc PR C 2
H31E H 0.4884 0.4905 0.1660 0.117 Uiso 0.50 1 calc PR C 2
H31F H 0.5808 0.4916 0.1614 0.117 Uiso 0.50 1 calc PR C 2
C33 C 0.4280(2) 0.05592(18) 0.16077(19) 0.0390(8) Uani 1 1 d . . .
C34A C 0.4840(10) 0.0173(9) 0.1708(8) 0.051(5) Uiso 0.34 1 d P D 1
H34A H 0.4671 -0.0350 0.1653 0.061 Uiso 0.34 1 calc PR D 1
C35A C 0.5687(9) 0.0709(7) 0.1906(7) 0.041(4) Uiso 0.34 1 d P D 1
C36A C 0.6556(7) 0.0611(6) 0.1975(6) 0.039(2) Uiso 0.34 1 d PD D 1
H36A H 0.7008 0.1070 0.1936 0.047 Uiso 0.34 1 calc PR D 1
C37A C 0.6466(9) -0.0044(7) 0.1502(7) 0.062(4) Uiso 0.34 1 d PD D 1
H37A H 0.6262 -0.0001 0.1016 0.075 Uiso 0.34 1 calc PR D 1
H37B H 0.6031 -0.0489 0.1556 0.075 Uiso 0.34 1 calc PR D 1
H37C H 0.7044 -0.0086 0.1612 0.075 Uiso 0.34 1 calc PR D 1
C38A C 0.6876(12) 0.0461(10) 0.2701(8) 0.092(5) Uiso 0.34 1 d PD D 1
H38A H 0.7425 0.0375 0.2768 0.110 Uiso 0.34 1 calc PR D 1
H38B H 0.6416 0.0019 0.2734 0.110 Uiso 0.34 1 calc PR D 1
H38C H 0.6993 0.0892 0.3065 0.110 Uiso 0.34 1 calc PR D 1
C34B C 0.4789(8) 0.0270(7) 0.1288(7) 0.039(4) Uiso 0.33 1 d P D 2
H34B H 0.4591 -0.0220 0.1006 0.047 Uiso 0.33 1 calc PR D 2
C35B C 0.5600(9) 0.0822(7) 0.1462(8) 0.045(4) Uiso 0.33 1 d P D 2
C36B C 0.6357(16) 0.0894(11) 0.1122(11) 0.120(7) Uiso 0.33 1 d PD D 2
H36B H 0.6966 0.1198 0.1476 0.144 Uiso 0.33 1 calc PR D 2
C37B C 0.6163(18) 0.1247(14) 0.0476(12) 0.146(9) Uiso 0.33 1 d PD D 2
H37D H 0.5538 0.0979 0.0168 0.175 Uiso 0.33 1 calc PR D 2
H37E H 0.6550 0.1209 0.0214 0.175 Uiso 0.33 1 calc PR D 2
H37F H 0.6279 0.1773 0.0644 0.175 Uiso 0.33 1 calc PR D 2
C38B C 0.6268(19) 0.0144(12) 0.0848(14) 0.139(10) Uiso 0.33 1 d PD D 2
H38D H 0.6505 0.0141 0.0466 0.167 Uiso 0.33 1 calc PR D 2
H38E H 0.5638 -0.0194 0.0669 0.167 Uiso 0.33 1 calc PR D 2
H38F H 0.6602 -0.0023 0.1224 0.167 Uiso 0.33 1 calc PR D 2
C34C C 0.4834(8) 0.0189(7) 0.1509(9) 0.022(3) Uiso 0.33 1 d P D 3
H34C H 0.4666 -0.0337 0.1347 0.026 Uiso 0.33 1 calc PR D 3
C35C C 0.5672(8) 0.0752(7) 0.1697(9) 0.026(3) Uiso 0.33 1 d P D 3
C36C C 0.6500(7) 0.0681(6) 0.1646(6) 0.038(2) Uiso 0.33 1 d PD D 3
H36C H 0.6894 0.1133 0.1589 0.045 Uiso 0.33 1 calc PR D 3
C37C C 0.6411(10) 0.0045(7) 0.1172(7) 0.051(3) Uiso 0.33 1 d PD D 3
H37G H 0.6196 0.0089 0.0699 0.061 Uiso 0.33 1 calc PR D 3
H37H H 0.5997 -0.0395 0.1228 0.061 Uiso 0.33 1 calc PR D 3
H37I H 0.6980 0.0011 0.1268 0.061 Uiso 0.33 1 calc PR D 3
C38C C 0.6891(16) 0.0542(13) 0.2368(9) 0.115(7) Uiso 0.33 1 d PD D 3
H38G H 0.6975 0.0946 0.2732 0.138 Uiso 0.33 1 calc PR D 3
H38H H 0.7454 0.0511 0.2417 0.138 Uiso 0.33 1 calc PR D 3
H38I H 0.6488 0.0084 0.2406 0.138 Uiso 0.33 1 calc PR D 3
C39 C 0.3305(2) 0.01910(18) 0.14793(17) 0.0368(7) Uani 1 1 d . D .
H39 H 0.3018 0.0544 0.1340 0.044 Uiso 1 1 calc R . .
C40 C 0.3145(3) -0.0005(3) 0.2127(2) 0.0618(12) Uani 1 1 d . . .
H40A H 0.3445 0.0442 0.2517 0.074 Uiso 1 1 calc R D .
H40B H 0.3384 -0.0380 0.2250 0.074 Uiso 1 1 calc R . .
H40C H 0.2504 -0.0206 0.2038 0.074 Uiso 1 1 calc R . .
C41 C 0.2887(3) -0.0506(3) 0.0880(3) 0.0864(18) Uani 1 1 d . . .
H41A H 0.3014 -0.0375 0.0465 0.104 Uiso 1 1 calc R D .
H41B H 0.2241 -0.0724 0.0767 0.104 Uiso 1 1 calc R . .
H41C H 0.3138 -0.0869 0.1020 0.104 Uiso 1 1 calc R . .
C43 C 0.3056(3) 0.4496(2) 0.2193(2) 0.0540(10) Uani 1 1 d . . .
C44A C 0.2673(9) 0.5054(5) 0.2017(5) 0.074(3) Uani 0.50 1 d P E 1
H44A H 0.2770 0.5510 0.2310 0.089 Uiso 0.50 1 calc PR E 1
C45A C 0.2144(8) 0.4744(5) 0.1323(4) 0.062(3) Uani 0.50 1 d P E 1
C46A C 0.1566(11) 0.5053(6) 0.0836(6) 0.113(6) Uani 0.50 1 d PD E 1
H46A H 0.1574 0.4914 0.0354 0.136 Uiso 0.50 1 calc PR E 1
C47A C 0.0625(11) 0.4702(9) 0.0809(8) 0.186(11) Uani 0.50 1 d PD E 1
H47A H 0.0280 0.4971 0.0580 0.223 Uiso 0.50 1 calc PR E 1
H47B H 0.0620 0.4724 0.1287 0.223 Uiso 0.50 1 calc PR E 1
H47C H 0.0359 0.4180 0.0542 0.223 Uiso 0.50 1 calc PR E 1
C48A C 0.1937(14) 0.5905(6) 0.1076(9) 0.192(11) Uani 0.50 1 d PD E 1
H48A H 0.1896 0.6051 0.1535 0.231 Uiso 0.50 1 calc PR E 1
H48B H 0.1591 0.6097 0.0733 0.231 Uiso 0.50 1 calc PR E 1
H48C H 0.2562 0.6113 0.1112 0.231 Uiso 0.50 1 calc PR E 1
C44B C 0.3102(5) 0.5059(4) 0.1829(5) 0.0419(19) Uani 0.50 1 d P E 2
H44B H 0.3434 0.5578 0.2032 0.050 Uiso 0.50 1 calc PR E 2
C45B C 0.2589(5) 0.4740(4) 0.1133(4) 0.0358(15) Uani 0.50 1 d P E 2
C46B C 0.2359(5) 0.5113(4) 0.0548(4) 0.0453(18) Uani 0.50 1 d PD E 2
H46B H 0.1709 0.4842 0.0266 0.054 Uiso 0.50 1 calc PR E 2
C47B C 0.2872(5) 0.5082(4) 0.0055(4) 0.053(2) Uani 0.50 1 d PD E 2
H47D H 0.2710 0.5338 -0.0311 0.063 Uiso 0.50 1 calc PR E 2
H47E H 0.2723 0.4561 -0.0164 0.063 Uiso 0.50 1 calc PR E 2
H47F H 0.3513 0.5327 0.0322 0.063 Uiso 0.50 1 calc PR E 2
C48B C 0.2520(6) 0.5918(4) 0.0870(5) 0.058(2) Uani 0.50 1 d PD E 2
H48D H 0.2303 0.6146 0.0496 0.069 Uiso 0.50 1 calc PR E 2
H48E H 0.3159 0.6205 0.1123 0.069 Uiso 0.50 1 calc PR E 2
H48F H 0.2199 0.5917 0.1197 0.069 Uiso 0.50 1 calc PR E 2
C49 C 0.3560(3) 0.4551(2) 0.2933(2) 0.0537(10) Uani 1 1 d . E .
H49 H 0.3493 0.4037 0.2985 0.064 Uiso 1 1 calc R . .
C50 C 0.4536(4) 0.5019(3) 0.3135(3) 0.0999(19) Uani 1 1 d . . .
H50A H 0.4781 0.4792 0.2835 0.120 Uiso 1 1 calc R E .
H50B H 0.4848 0.5048 0.3627 0.120 Uiso 1 1 calc R . .
H50C H 0.4614 0.5521 0.3074 0.120 Uiso 1 1 calc R . .
C51 C 0.3196(5) 0.4873(3) 0.3430(3) 0.100(2) Uani 1 1 d . . .
H51A H 0.2553 0.4588 0.3280 0.121 Uiso 1 1 calc R E .
H51B H 0.3314 0.5395 0.3424 0.121 Uiso 1 1 calc R . .
H51C H 0.3488 0.4844 0.3907 0.121 Uiso 1 1 calc R . .
C53 C -0.0008(2) 0.22205(17) 0.09932(18) 0.0359(7) Uani 1 1 d . . .
C54 C -0.0566(3) 0.2278(3) 0.0396(3) 0.0690(14) Uani 1 1 d . E .
H54 H -0.1199 0.2063 0.0226 0.083 Uiso 1 1 calc R . .
C55 C -0.0039(3) 0.2705(3) 0.0087(3) 0.0728(15) Uani 1 1 d . E .
C56A C -0.0261(5) 0.2719(4) -0.0753(4) 0.052(2) Uani 0.50 1 d PD E 1
H56A H 0.0029 0.3251 -0.0760 0.063 Uiso 0.50 1 calc PR E 1
C57A C -0.1254(8) 0.2501(12) -0.1093(11) 0.070(5) Uani 0.50 1 d PD E 1
H57A H -0.1378 0.2660 -0.1532 0.084 Uiso 0.50 1 calc PR E 1
H57B H -0.1465 0.2744 -0.0774 0.084 Uiso 0.50 1 calc PR E 1
H57C H -0.1563 0.1959 -0.1192 0.084 Uiso 0.50 1 calc PR E 1
C58A C 0.0038(6) 0.2274(4) -0.1216(4) 0.061(2) Uani 0.50 1 d PD E 1
H58A H -0.0027 0.2429 -0.1658 0.073 Uiso 0.50 1 calc PR E 1
H58B H -0.0331 0.1742 -0.1316 0.073 Uiso 0.50 1 calc PR E 1
H58C H 0.0663 0.2365 -0.0974 0.073 Uiso 0.50 1 calc PR E 1
C56B C -0.0334(4) 0.3181(4) -0.0384(4) 0.0415(16) Uani 0.50 1 d PD E 2
H56B H 0.0065 0.3289 -0.0665 0.050 Uiso 0.50 1 calc PR E 2
C57B C -0.1263(8) 0.2706(10) -0.0902(9) 0.057(4) Uani 0.50 1 d PD E 2
H57D H -0.1277 0.2227 -0.1121 0.068 Uiso 0.50 1 calc PR E 2
H57E H -0.1425 0.2964 -0.1266 0.068 Uiso 0.50 1 calc PR E 2
H57F H -0.1688 0.2619 -0.0656 0.068 Uiso 0.50 1 calc PR E 2
C58B C -0.0310(5) 0.3935(4) -0.0051(5) 0.057(2) Uani 0.50 1 d PD E 2
H58D H 0.0286 0.4238 0.0295 0.069 Uiso 0.50 1 calc PR E 2
H58E H -0.0749 0.3853 0.0182 0.069 Uiso 0.50 1 calc PR E 2
H58F H -0.0452 0.4196 -0.0417 0.069 Uiso 0.50 1 calc PR E 2
C59 C -0.0282(2) 0.1888(2) 0.1549(2) 0.0477(9) Uani 1 1 d . E .
H59 H 0.0235 0.1824 0.1878 0.057 Uiso 1 1 calc R . .
C60 C -0.1067(3) 0.1130(2) 0.1239(2) 0.0634(12) Uani 1 1 d . . .
H60A H -0.0903 0.0786 0.0973 0.076 Uiso 1 1 calc R E .
H60B H -0.1582 0.1190 0.0926 0.076 Uiso 1 1 calc R . .
H60C H -0.1220 0.0929 0.1620 0.076 Uiso 1 1 calc R . .
C61 C -0.0557(3) 0.2416(3) 0.1961(3) 0.0852(17) Uani 1 1 d . . .
H61A H -0.0045 0.2892 0.2195 0.102 Uiso 1 1 calc R E .
H61B H -0.0759 0.2192 0.2313 0.102 Uiso 1 1 calc R . .
H61C H -0.1041 0.2504 0.1637 0.102 Uiso 1 1 calc R . .
C63 C 0.2669(3) 0.2139(3) 0.00520(19) 0.0562(11) Uani 1 1 d . . .
C64A C 0.2756(6) 0.2605(5) -0.0489(4) 0.0403(17) Uani 0.50 1 d P E 1
H64A H 0.2998 0.2527 -0.0841 0.048 Uiso 0.50 1 calc PR E 1
C65A C 0.2438(5) 0.3149(5) -0.0398(4) 0.0387(16) Uani 0.50 1 d P E 1
C66A C 0.2306(5) 0.3692(4) -0.0844(4) 0.0491(18) Uani 0.50 1 d PD E 1
H66A H 0.1690 0.3672 -0.0931 0.059 Uiso 0.50 1 calc PR E 1
C67A C 0.2387(17) 0.3482(10) -0.1554(9) 0.076(5) Uani 0.50 1 d PD E 1
H67A H 0.2291 0.3841 -0.1826 0.091 Uiso 0.50 1 calc PR E 1
H67B H 0.1939 0.2982 -0.1809 0.091 Uiso 0.50 1 calc PR E 1
H67C H 0.2983 0.3489 -0.1483 0.091 Uiso 0.50 1 calc PR E 1
C68A C 0.2957(7) 0.4491(4) -0.0468(5) 0.073(3) Uani 0.50 1 d PD E 1
H68A H 0.2787 0.4832 -0.0732 0.088 Uiso 0.50 1 calc PR E 1
H68B H 0.3560 0.4544 -0.0434 0.088 Uiso 0.50 1 calc PR E 1
H68C H 0.2941 0.4611 0.0005 0.088 Uiso 0.50 1 calc PR E 1
C64B C 0.2368(6) 0.2157(5) -0.0622(4) 0.0402(17) Uani 0.50 1 d P E 2
H64B H 0.2392 0.1876 -0.1022 0.048 Uiso 0.50 1 calc PR E 2
C65B C 0.2017(5) 0.2682(4) -0.0587(4) 0.0352(15) Uani 0.50 1 d P E 2
C66B C 0.1635(5) 0.3002(4) -0.1172(4) 0.0481(18) Uani 0.50 1 d PD E 2
H66B H 0.1584 0.3465 -0.0962 0.058 Uiso 0.50 1 calc PR E 2
C67B C 0.0717(6) 0.2448(5) -0.1641(5) 0.069(3) Uani 0.50 1 d PD E 2
H67D H 0.0303 0.2402 -0.1387 0.083 Uiso 0.50 1 calc PR E 2
H67E H 0.0740 0.1961 -0.1779 0.083 Uiso 0.50 1 calc PR E 2
H67F H 0.0512 0.2620 -0.2062 0.083 Uiso 0.50 1 calc PR E 2
C68B C 0.2254(14) 0.3206(11) -0.1587(10) 0.078(6) Uani 0.50 1 d PD E 2
H68D H 0.2838 0.3578 -0.1274 0.094 Uiso 0.50 1 calc PR E 2
H68E H 0.2001 0.3411 -0.1967 0.094 Uiso 0.50 1 calc PR E 2
H68F H 0.2322 0.2759 -0.1786 0.094 Uiso 0.50 1 calc PR E 2
C69 C 0.2977(2) 0.1541(2) 0.02232(19) 0.0469(9) Uani 1 1 d . E .
H69 H 0.3025 0.1524 0.0718 0.056 Uiso 1 1 calc R . .
C70 C 0.3881(3) 0.1676(2) 0.0167(2) 0.0514(9) Uani 1 1 d . . .
H70A H 0.4318 0.2156 0.0483 0.062 Uiso 1 1 calc R E .
H70B H 0.3844 0.1683 -0.0318 0.062 Uiso 1 1 calc R . .
H70C H 0.4065 0.1276 0.0298 0.062 Uiso 1 1 calc R . .
C71 C 0.2294(3) 0.0790(3) -0.0261(3) 0.0919(19) Uani 1 1 d . . .
H71A H 0.1728 0.0680 -0.0184 0.110 Uiso 1 1 calc R E .
H71B H 0.2511 0.0399 -0.0158 0.110 Uiso 1 1 calc R . .
H71C H 0.2204 0.0808 -0.0751 0.110 Uiso 1 1 calc R . .
C73 C 0.2779(2) 0.2496(2) 0.46412(18) 0.0430(8) Uani 1 1 d . . .
C74 C 0.2311(3) 0.2300(2) 0.5092(2) 0.0569(11) Uani 1 1 d . . .
H74 H 0.2357 0.2616 0.5502 0.068 Uiso 1 1 calc R . .
C75 C 0.1774(3) 0.1558(2) 0.48236(19) 0.0480(9) Uani 1 1 d . . .
C76 C 0.1151(3) 0.1045(3) 0.5111(2) 0.0684(13) Uani 1 1 d . . .
H76 H 0.0662 0.0643 0.4707 0.082 Uiso 1 1 calc R . .
C77 C 0.0734(5) 0.1462(4) 0.5486(4) 0.116(2) Uani 1 1 d . . .
H77A H 0.0430 0.1698 0.5165 0.139 Uiso 1 1 calc R . .
H77B H 0.1201 0.1845 0.5897 0.139 Uiso 1 1 calc R . .
H77C H 0.0303 0.1110 0.5639 0.139 Uiso 1 1 calc R . .
C78 C 0.1655(4) 0.0677(3) 0.5598(3) 0.0873(17) Uani 1 1 d . . .
H78A H 0.1942 0.0438 0.5349 0.105 Uiso 1 1 calc R . .
H78B H 0.1235 0.0302 0.5740 0.105 Uiso 1 1 calc R . .
H78C H 0.2110 0.1058 0.6016 0.105 Uiso 1 1 calc R . .
C79 C 0.3505(3) 0.3227(2) 0.4715(2) 0.0544(10) Uani 1 1 d . . .
H79 H 0.3531 0.3259 0.4239 0.065 Uiso 1 1 calc R . .
C80 C 0.4402(3) 0.3255(3) 0.5182(3) 0.0680(12) Uani 1 1 d . . .
H80A H 0.4531 0.2854 0.4961 0.082 Uiso 1 1 calc R . .
H80B H 0.4376 0.3190 0.5642 0.082 Uiso 1 1 calc R . .
H80C H 0.4872 0.3737 0.5241 0.082 Uiso 1 1 calc R . .
C81 C 0.3338(4) 0.3887(2) 0.5010(3) 0.0762(14) Uani 1 1 d . . .
H81A H 0.2754 0.3855 0.4717 0.091 Uiso 1 1 calc R . .
H81B H 0.3802 0.4349 0.5016 0.091 Uiso 1 1 calc R . .
H81C H 0.3350 0.3884 0.5490 0.091 Uiso 1 1 calc R . .
C83 C 0.3798(2) 0.0535(2) 0.39562(18) 0.0449(9) Uani 1 1 d . . .
C84 C 0.3472(3) -0.0120(2) 0.4159(2) 0.0605(11) Uani 1 1 d . . .
H84 H 0.3788 -0.0420 0.4314 0.073 Uiso 1 1 calc R . .
C85 C 0.2612(3) -0.0250(2) 0.4093(2) 0.0532(10) Uani 1 1 d . . .
C86 C 0.1914(3) -0.0909(3) 0.4183(3) 0.0740(14) Uani 1 1 d . . .
H86 H 0.1587 -0.0718 0.4442 0.089 Uiso 1 1 calc R . .
C87 C 0.2339(4) -0.1357(4) 0.4610(4) 0.121(3) Uani 1 1 d . . .
H87A H 0.1871 -0.1799 0.4634 0.145 Uiso 1 1 calc R . .
H87B H 0.2713 -0.1048 0.5085 0.145 Uiso 1 1 calc R . .
H87C H 0.2706 -0.1512 0.4384 0.145 Uiso 1 1 calc R . .
C88 C 0.1248(4) -0.1405(3) 0.3472(3) 0.116(2) Uani 1 1 d . . .
H88A H 0.0955 -0.1118 0.3214 0.139 Uiso 1 1 calc R . .
H88B H 0.0800 -0.1829 0.3540 0.139 Uiso 1 1 calc R . .
H88C H 0.1559 -0.1587 0.3204 0.139 Uiso 1 1 calc R . .
C89 C 0.4723(2) 0.0960(2) 0.3973(2) 0.0549(10) Uani 1 1 d . . .
H89 H 0.4679 0.1268 0.3622 0.066 Uiso 1 1 calc R . .
C90 C 0.5296(3) 0.1485(3) 0.4690(3) 0.0677(13) Uani 1 1 d . . .
H90A H 0.5039 0.1846 0.4789 0.081 Uiso 1 1 calc R . .
H90B H 0.5899 0.1751 0.4696 0.081 Uiso 1 1 calc R . .
H90C H 0.5319 0.1199 0.5048 0.081 Uiso 1 1 calc R . .
C91 C 0.5166(3) 0.0447(3) 0.3779(3) 0.0891(18) Uani 1 1 d . . .
H91A H 0.4794 0.0112 0.3313 0.107 Uiso 1 1 calc R . .
H91B H 0.5236 0.0152 0.4127 0.107 Uiso 1 1 calc R . .
H91C H 0.5753 0.0748 0.3773 0.107 Uiso 1 1 calc R . .
C93 C 0.0870(2) 0.02094(18) 0.19138(16) 0.0329(7) Uani 1 1 d . . .
C94 C 0.0051(2) -0.0151(2) 0.19623(18) 0.0459(9) Uani 1 1 d . F .
H94 H -0.0497 -0.0425 0.1584 0.055 Uiso 1 1 calc R . .
C95 C 0.0182(2) -0.0037(2) 0.26655(18) 0.0488(10) Uani 1 1 d . . .
C96A C -0.0459(7) -0.0452(6) 0.2952(6) 0.059(3) Uani 0.50 1 d PD F 1
H96A H -0.0150 -0.0385 0.3464 0.071 Uiso 0.50 1 calc PR F 1
C97A C -0.0980(8) -0.1282(5) 0.2607(7) 0.104(4) Uani 0.50 1 d PD F 1
H97A H -0.0565 -0.1532 0.2646 0.124 Uiso 0.50 1 calc PR F 1
H97B H -0.1314 -0.1351 0.2110 0.124 Uiso 0.50 1 calc PR F 1
H97C H -0.1396 -0.1496 0.2842 0.124 Uiso 0.50 1 calc PR F 1
C98A C -0.1080(10) -0.0061(9) 0.2867(8) 0.111(6) Uani 0.50 1 d PD F 1
H98A H -0.0740 0.0473 0.3083 0.133 Uiso 0.50 1 calc PR F 1
H98B H -0.1509 -0.0263 0.3095 0.133 Uiso 0.50 1 calc PR F 1
H98C H -0.1400 -0.0135 0.2366 0.133 Uiso 0.50 1 calc PR F 1
C96B C -0.0525(6) -0.0113(5) 0.3058(5) 0.036(2) Uani 0.50 1 d PD F 2
H96B H -0.0317 -0.0303 0.3477 0.043 Uiso 0.50 1 calc PR F 2
C97B C -0.1415(5) -0.0718(5) 0.2577(4) 0.052(2) Uani 0.50 1 d PD F 2
H97D H -0.1846 -0.0795 0.2818 0.063 Uiso 0.50 1 calc PR F 2
H97E H -0.1338 -0.1184 0.2458 0.063 Uiso 0.50 1 calc PR F 2
H97F H -0.1635 -0.0566 0.2147 0.063 Uiso 0.50 1 calc PR F 2
C98B C -0.0591(5) 0.0617(4) 0.3334(4) 0.0444(17) Uani 0.50 1 d PD F 2
H98D H -0.1014 0.0521 0.3582 0.053 Uiso 0.50 1 calc PR F 2
H98E H -0.0798 0.0824 0.2939 0.053 Uiso 0.50 1 calc PR F 2
H98F H -0.0004 0.0973 0.3657 0.053 Uiso 0.50 1 calc PR F 2
C99 C 0.1111(2) 0.0274(3) 0.12741(17) 0.0530(11) Uani 1 1 d . . .
H99 H 0.1773 0.0449 0.1421 0.064 Uiso 1 1 calc R . .
C100 C 0.0698(3) -0.0486(4) 0.0758(3) 0.123(3) Uani 1 1 d . . .
H10A H 0.0913 -0.0833 0.0982 0.147 Uiso 1 1 calc R . .
H10B H 0.0866 -0.0439 0.0343 0.147 Uiso 1 1 calc R . .
H10C H 0.0047 -0.0676 0.0616 0.147 Uiso 1 1 calc R . .
C101 C 0.0843(3) 0.0856(4) 0.0961(3) 0.098(2) Uani 1 1 d . . .
H10D H 0.1016 0.1296 0.1337 0.118 Uiso 1 1 calc R . .
H10E H 0.0196 0.0650 0.0716 0.118 Uiso 1 1 calc R . .
H10F H 0.1143 0.0998 0.0629 0.118 Uiso 1 1 calc R . .
B1 B 0.6359(3) 0.2203(2) 0.2132(2) 0.0423(10) Uani 1 1 d . A .
H1 H 0.6868 0.2155 0.2055 0.051 Uiso 1 1 calc R . .
B2 B 0.1643(3) 0.3431(2) 0.0402(2) 0.0390(9) Uani 1 1 d . E .
H2 H 0.1448 0.3678 0.0051 0.047 Uiso 1 1 calc R . .
B3 B 0.1608(2) 0.0509(2) 0.38092(18) 0.0342(8) Uani 1 1 d . . .
H3 H 0.1244 0.0179 0.4010 0.041 Uiso 1 1 calc R F .
H H 0.392(2) 0.3213(19) 0.2170(18) 0.045 Uiso 1 1 d . . .
Si1 Si 0.54828(11) 0.22018(8) 0.70535(9) 0.0749(4) Uani 1 1 d D . .
Si2 Si 0.44660(16) 0.28134(13) 0.78495(10) 0.1130(7) Uani 1 1 d D . .
O1S O 0.5222(3) 0.2738(2) 0.7535(2) 0.0947(11) Uani 1 1 d D . .
C11S C 0.4468(4) 0.1527(3) 0.6340(3) 0.105(2) Uani 1 1 d D . .
H11A H 0.4176 0.1795 0.6053 0.126 Uiso 1 1 calc R . .
H11B H 0.4060 0.1223 0.6542 0.126 Uiso 1 1 calc R . .
H11C H 0.4628 0.1203 0.6047 0.126 Uiso 1 1 calc R . .
C12S C 0.6248(4) 0.2792(4) 0.6687(3) 0.108(2) Uani 1 1 d D . .
H12A H 0.5945 0.3047 0.6390 0.129 Uiso 1 1 calc R . .
H12B H 0.6435 0.2481 0.6405 0.129 Uiso 1 1 calc R . .
H12C H 0.6772 0.3162 0.7070 0.129 Uiso 1 1 calc R . .
C13S C 0.6057(5) 0.1718(4) 0.7601(5) 0.147(3) Uani 1 1 d D . .
H13A H 0.5654 0.1402 0.7799 0.176 Uiso 1 1 calc R . .
H13B H 0.6585 0.2086 0.7983 0.176 Uiso 1 1 calc R . .
H13C H 0.6238 0.1408 0.7313 0.176 Uiso 1 1 calc R . .
C14S C 0.3661(5) 0.3035(4) 0.7211(3) 0.117(2) Uani 1 1 d D . .
H14A H 0.3966 0.3509 0.7113 0.141 Uiso 1 1 calc R . .
H14B H 0.3208 0.3076 0.7399 0.141 Uiso 1 1 calc R . .
H14C H 0.3375 0.2639 0.6776 0.141 Uiso 1 1 calc R . .
C15S C 0.5045(7) 0.3548(6) 0.8661(4) 0.214(6) Uani 1 1 d D . .
H15A H 0.5339 0.4022 0.8558 0.257 Uiso 1 1 calc R . .
H15B H 0.5491 0.3424 0.8988 0.257 Uiso 1 1 calc R . .
H15C H 0.4614 0.3594 0.8875 0.257 Uiso 1 1 calc R . .
C16S C 0.3926(8) 0.1941(7) 0.8068(7) 0.251(8) Uani 1 1 d D . .
H16C H 0.4374 0.1836 0.8413 0.301 Uiso 1 1 calc R . .
H16D H 0.3632 0.1533 0.7642 0.301 Uiso 1 1 calc R . .
H16E H 0.3482 0.1988 0.8265 0.301 Uiso 1 1 calc R . .
Si3 Si 0.8647(2) 0.5466(2) 0.36065(19) 0.0972(9) Uani 0.60 1 d PD G 1
Si4 Si 1.0211(2) 0.5665(2) 0.3070(3) 0.1131(12) Uani 0.60 1 d PD G 1
O2S O 0.9410(11) 0.5473(11) 0.3351(10) 0.191(2) Uiso 0.60 1 d PD G 1
C21S C 0.8858(12) 0.5292(10) 0.4461(7) 0.191(2) Uiso 0.60 1 d PD G 1
H21D H 0.9415 0.5687 0.4790 0.229 Uiso 0.60 1 calc PR G 1
H21E H 0.8911 0.4810 0.4443 0.229 Uiso 0.60 1 calc PR G 1
H21F H 0.8366 0.5285 0.4618 0.229 Uiso 0.60 1 calc PR G 1
C22S C 0.8487(13) 0.6345(8) 0.3613(9) 0.191(2) Uiso 0.60 1 d PD G 1
H22A H 0.9028 0.6758 0.3941 0.229 Uiso 0.60 1 calc PR G 1
H22B H 0.7983 0.6317 0.3762 0.229 Uiso 0.60 1 calc PR G 1
H22C H 0.8367 0.6430 0.3141 0.229 Uiso 0.60 1 calc PR G 1
C23S C 0.7594(9) 0.4703(9) 0.2957(9) 0.191(2) Uiso 0.60 1 d PD G 1
H23A H 0.7649 0.4222 0.2948 0.229 Uiso 0.60 1 calc PR G 1
H23B H 0.7497 0.4798 0.2489 0.229 Uiso 0.60 1 calc PR G 1
H23C H 0.7088 0.4692 0.3097 0.229 Uiso 0.60 1 calc PR G 1
C24S C 0.9918(12) 0.5909(10) 0.2236(8) 0.191(2) Uiso 0.60 1 d PD G 1
H24A H 0.9457 0.5470 0.1875 0.229 Uiso 0.60 1 calc PR G 1
H24B H 1.0447 0.6086 0.2104 0.229 Uiso 0.60 1 calc PR G 1
H24C H 0.9693 0.6304 0.2278 0.229 Uiso 0.60 1 calc PR G 1
C25S C 1.0672(12) 0.5000(9) 0.3088(10) 0.191(2) Uiso 0.60 1 d PD G 1
H25A H 1.0232 0.4528 0.2759 0.229 Uiso 0.60 1 calc PR G 1
H25B H 1.0848 0.4925 0.3564 0.229 Uiso 0.60 1 calc PR G 1
H25C H 1.1197 0.5171 0.2951 0.229 Uiso 0.60 1 calc PR G 1
C26S C 1.1072(10) 0.6532(8) 0.3751(8) 0.191(2) Uiso 0.60 1 d PD G 1
H26D H 1.1245 0.6413 0.4207 0.229 Uiso 0.60 1 calc PR G 1
H26E H 1.0824 0.6911 0.3783 0.229 Uiso 0.60 1 calc PR G 1
H26F H 1.1597 0.6722 0.3616 0.229 Uiso 0.60 1 calc PR G 1
Si5 Si 0.9255(8) 0.5682(6) 0.3570(5) 0.207(7) Uani 0.40 1 d PD H 2
Si6 Si 1.0046(6) 0.5431(5) 0.2455(5) 0.160(3) Uani 0.40 1 d PD H 2
O3S O 0.9463(12) 0.5532(10) 0.2927(9) 0.191(2) Uiso 0.40 1 d PD H 2
C31S C 0.9785(16) 0.5499(14) 0.4349(10) 0.191(2) Uiso 0.40 1 d PD H 2
H31G H 1.0430 0.5780 0.4500 0.229 Uiso 0.40 1 calc PR H 2
H31H H 0.9657 0.4964 0.4273 0.229 Uiso 0.40 1 calc PR H 2
H31I H 0.9568 0.5649 0.4713 0.229 Uiso 0.40 1 calc PR H 2
C32S C 0.9303(18) 0.6655(10) 0.3734(13) 0.191(2) Uiso 0.40 1 d PD H 2
H32A H 0.9921 0.7010 0.3868 0.229 Uiso 0.40 1 calc PR H 2
H32B H 0.9081 0.6738 0.4114 0.229 Uiso 0.40 1 calc PR H 2
H32C H 0.8934 0.6726 0.3305 0.229 Uiso 0.40 1 calc PR H 2
C33S C 0.7976(12) 0.5140(14) 0.3288(15) 0.191(2) Uiso 0.40 1 d PD H 2
H33A H 0.7833 0.4603 0.3180 0.229 Uiso 0.40 1 calc PR H 2
H33B H 0.7671 0.5272 0.2870 0.229 Uiso 0.40 1 calc PR H 2
H33C H 0.7779 0.5272 0.3671 0.229 Uiso 0.40 1 calc PR H 2
C34S C 0.9423(16) 0.5408(14) 0.1580(9) 0.191(2) Uiso 0.40 1 d PD H 2
H34D H 0.8877 0.4954 0.1392 0.229 Uiso 0.40 1 calc PR H 2
H34E H 0.9783 0.5413 0.1283 0.229 Uiso 0.40 1 calc PR H 2
H34F H 0.9270 0.5846 0.1585 0.229 Uiso 0.40 1 calc PR H 2
C35S C 1.0397(17) 0.4714(12) 0.2586(14) 0.191(2) Uiso 0.40 1 d PD H 2
H35A H 0.9878 0.4239 0.2425 0.229 Uiso 0.40 1 calc PR H 2
H35D H 1.0724 0.4797 0.3087 0.229 Uiso 0.40 1 calc PR H 2
H35B H 1.0787 0.4698 0.2321 0.229 Uiso 0.40 1 calc PR H 2
C36S C 1.1064(13) 0.6354(11) 0.2802(13) 0.191(2) Uiso 0.40 1 d PD H 2
H36D H 1.1410 0.6398 0.3290 0.229 Uiso 0.40 1 calc PR H 2
H36E H 1.0869 0.6768 0.2781 0.229 Uiso 0.40 1 calc PR H 2
H36F H 1.1435 0.6369 0.2514 0.229 Uiso 0.40 1 calc PR H 2
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'
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'
Y Y -2.7962 3.5667 '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
O3 Y1 H 97.9(9) . . ?
O3 Y1 O2 79.56(8) . . ?
H Y1 O2 72.9(9) . . ?
O3 Y1 N12 83.43(9) . . ?
H Y1 N12 120.8(9) . . ?
O2 Y1 N12 159.70(8) . . ?
O3 Y1 N32 112.88(9) . . ?
H Y1 N32 144.5(9) . . ?
O2 Y1 N32 95.19(8) . . ?
N12 Y1 N32 81.26(8) . . ?
O3 Y1 N22 149.62(10) . . ?
H Y1 N22 82.2(9) . . ?
O2 Y1 N22 128.38(9) . . ?
N12 Y1 N22 70.91(10) . . ?
N32 Y1 N22 79.72(9) . . ?
O2 Y2 H 74.6(9) . . ?
O2 Y2 O1 79.40(8) . . ?
H Y2 O1 98.3(9) . . ?
O2 Y2 N42 150.59(9) . . ?
H Y2 N42 76.1(9) . . ?
O1 Y2 N42 102.12(9) . . ?
O2 Y2 N62 102.68(9) . . ?
H Y2 N62 94.5(9) . . ?
O1 Y2 N62 167.09(9) . . ?
N42 Y2 N62 82.41(9) . . ?
O2 Y2 N52 137.03(8) . . ?
H Y2 N52 148.2(9) . . ?
O1 Y2 N52 92.01(8) . . ?
N42 Y2 N52 72.36(9) . . ?
N62 Y2 N52 77.73(8) . . ?
O3 Y3 O2 78.85(8) . . ?
O3 Y3 O1 108.44(9) . . ?
O2 Y3 O1 74.76(7) . . ?
O3 Y3 N72 107.49(9) . . ?
O2 Y3 N72 160.17(8) . . ?
O1 Y3 N72 85.42(8) . . ?
O3 Y3 N92 153.01(9) . . ?
O2 Y3 N92 93.68(8) . . ?
O1 Y3 N92 94.20(8) . . ?
N72 Y3 N92 88.33(8) . . ?
O3 Y3 N82 90.72(9) . . ?
O2 Y3 N82 129.91(8) . . ?
O1 Y3 N82 152.35(8) . . ?
N72 Y3 N82 69.55(9) . . ?
N92 Y3 N82 74.14(8) . . ?
C1 O1 Y2 126.3(2) . . ?
C1 O1 Y3 132.9(2) . . ?
Y2 O1 Y3 100.52(8) . . ?
Y2 O2 Y1 107.23(9) . . ?
Y2 O2 Y3 104.81(8) . . ?
Y1 O2 Y3 94.35(7) . . ?
Y3 O3 Y1 107.17(10) . . ?
C15 N11 N12 109.0(3) . . ?
C15 N11 B1 129.6(3) . . ?
N12 N11 B1 121.4(3) . . ?
C13 N12 N11 106.9(3) . . ?
C13 N12 Y1 133.1(2) . . ?
N11 N12 Y1 119.7(2) . . ?
C25 N21 N22 108.4(3) . . ?
C25 N21 B1 127.8(3) . . ?
N22 N21 B1 123.4(3) . . ?
C23 N22 N21 106.8(3) . . ?
C23 N22 Y1 136.2(3) . . ?
N21 N22 Y1 114.9(2) . . ?
C35C N31 N32 109.9(6) . . ?
N32 N31 C35B 108.7(6) . . ?
N32 N31 C35A 106.0(6) . . ?
C35C N31 B1 127.2(6) . . ?
N32 N31 B1 122.8(3) . . ?
C35B N31 B1 122.5(6) . . ?
C35A N31 B1 129.4(6) . . ?
C33 N32 N31 106.5(2) . . ?
C33 N32 Y1 135.3(2) . . ?
N31 N32 Y1 117.63(18) . . ?
C45B N41 N42 109.8(4) . . ?
N42 N41 C45A 104.8(4) . . ?
C45B N41 B2 124.9(4) . . ?
N42 N41 B2 123.4(3) . . ?
C45A N41 B2 126.2(5) . . ?
C43 N42 N41 108.4(3) . . ?
C43 N42 Y2 132.2(2) . . ?
N41 N42 Y2 119.2(2) . . ?
C55 N51 N52 109.2(3) . . ?
C55 N51 B2 127.2(3) . . ?
N52 N51 B2 123.1(3) . . ?
C53 N52 N51 106.0(3) . . ?
C53 N52 Y2 139.2(2) . . ?
N51 N52 Y2 112.23(18) . . ?
C65A N61 N62 115.3(4) . . ?
N62 N61 C65B 101.0(4) . . ?
C65A N61 B2 122.1(4) . . ?
N62 N61 B2 122.0(3) . . ?
C65B N61 B2 129.7(4) . . ?
C63 N62 N61 107.0(3) . . ?
C63 N62 Y2 134.0(2) . . ?
N61 N62 Y2 118.6(2) . . ?
C75 N71 N72 109.3(3) . . ?
C75 N71 B3 128.4(3) . . ?
N72 N71 B3 121.3(2) . . ?
C73 N72 N71 107.1(3) . . ?
C73 N72 Y3 134.6(2) . . ?
N71 N72 Y3 118.26(18) . . ?
C85 N81 N82 109.2(3) . . ?
C85 N81 B3 129.1(3) . . ?
N82 N81 B3 121.3(3) . . ?
C83 N82 N81 106.8(3) . . ?
C83 N82 Y3 135.0(2) . . ?
N81 N82 Y3 116.08(18) . . ?
C95 N91 N92 109.6(3) . . ?
C95 N91 B3 129.3(3) . . ?
N92 N91 B3 119.3(2) . . ?
C93 N92 N91 106.4(2) . . ?
C93 N92 Y3 133.6(2) . . ?
N91 N92 Y3 113.57(18) . . ?
O1 C1 C2 113.0(3) . . ?
C3 C2 C1 124.3(6) . . ?
N12 C13 C14 109.3(3) . . ?
N12 C13 C19 121.8(3) . . ?
C14 C13 C19 128.9(4) . . ?
C15 C14 C13 106.8(4) . . ?
N11 C15 C14 107.9(3) . . ?
N11 C15 C16B 118.9(17) . . ?
C14 C15 C16B 133.2(17) . . ?
N11 C15 C16A 125.1(5) . . ?
C14 C15 C16A 127.1(5) . . ?
C17A C16A C15 110.1(6) . . ?
C17A C16A C18A 105.5(8) . . ?
C15 C16A C18A 110.2(7) . . ?
C15 C16B C17B 110(4) . . ?
C15 C16B C18B 111(3) . . ?
C17B C16B C18B 107.0(19) . . ?
C13 C19 C20 110.9(3) . . ?
C13 C19 C21 111.2(3) . . ?
C20 C19 C21 111.1(4) . . ?
N22 C23 C24 110.0(4) . . ?
N22 C23 C29A 123.1(6) . . ?
C24 C23 C29A 123.3(6) . . ?
N22 C23 C29B 122.3(5) . . ?
C24 C23 C29B 126.8(5) . . ?
C25 C24 C23 105.6(4) . . ?
N21 C25 C24 109.2(4) . . ?
N21 C25 C26A 124.6(8) . . ?
C24 C25 C26A 125.6(8) . . ?
N21 C25 C26B 126.1(7) . . ?
C24 C25 C26B 119.9(8) . . ?
N21 C25 C26C 116.1(7) . . ?
C24 C25 C26C 133.3(7) . . ?
C28A C26A C25 112.2(14) . . ?
C28A C26A C27A 120.4(15) . . ?
C25 C26A C27A 109.1(14) . . ?
C25 C26B C27B 115(2) . . ?
C25 C26B C28B 110.1(13) . . ?
C27B C26B C28B 111.5(17) . . ?
C28C C26C C27C 98.3(13) . . ?
C28C C26C C25 107.8(17) . . ?
C27C C26C C25 94.0(13) . . ?
C23 C29A C31A 118.0(9) . . ?
C23 C29A C30A 107.0(10) . . ?
C31A C29A C30A 109.8(10) . . ?
C31B C29B C30B 112.9(10) . . ?
C31B C29B C23 105.1(9) . . ?
C30B C29B C23 116.6(10) . . ?
N32 C33 C34A 110.4(7) . . ?
N32 C33 C34C 110.7(6) . . ?
N32 C33 C34B 107.0(6) . . ?
N32 C33 C39 123.5(3) . . ?
C34A C33 C39 122.4(7) . . ?
C34C C33 C39 125.7(6) . . ?
C34B C33 C39 126.8(6) . . ?
C35A C34A C33 105.2(12) . . ?
C34A C35A N31 107.5(11) . . ?
C34A C35A C36A 129.0(12) . . ?
N31 C35A C36A 122.6(10) . . ?
C37A C36A C35A 115.2(10) . . ?
C37A C36A C38A 103.1(10) . . ?
C35A C36A C38A 105.9(11) . . ?
C35B C34B C33 107.4(10) . . ?
C34B C35B N31 106.3(11) . . ?
C34B C35B C36B 129.5(13) . . ?
N31 C35B C36B 123.1(12) . . ?
C38B C36B C37B 107.0(16) . . ?
C38B C36B C35B 107.3(18) . . ?
C37B C36B C35B 108.9(18) . . ?
C35C C34C C33 104.9(10) . . ?
N31 C35C C34C 107.9(10) . . ?
N31 C35C C36C 124.3(10) . . ?
C34C C35C C36C 127.7(11) . . ?
C37C C36C C35C 118.4(10) . . ?
C37C C36C C38C 102.7(11) . . ?
C35C C36C C38C 100.6(14) . . ?
C33 C39 C40 111.5(3) . . ?
C33 C39 C41 109.3(3) . . ?
C40 C39 C41 110.2(4) . . ?
N42 C43 C44B 103.9(5) . . ?
N42 C43 C49 124.5(3) . . ?
C44B C43 C49 129.3(5) . . ?
N42 C43 C44A 111.4(5) . . ?
C49 C43 C44A 120.3(5) . . ?
C45A C44A C43 102.4(7) . . ?
C44A C45A N41 108.7(7) . . ?
C44A C45A C46A 128.0(8) . . ?
N41 C45A C46A 123.3(7) . . ?
C47A C46A C45A 109.3(10) . . ?
C47A C46A C48A 111.8(12) . . ?
C45A C46A C48A 110.7(10) . . ?
C45B C44B C43 109.0(6) . . ?
N41 C45B C44B 105.3(6) . . ?
N41 C45B C46B 125.3(6) . . ?
C44B C45B C46B 129.0(7) . . ?
C45B C46B C47B 112.4(6) . . ?
C45B C46B C48B 108.8(7) . . ?
C47B C46B C48B 111.8(6) . . ?
C43 C49 C50 111.5(4) . . ?
C43 C49 C51 111.2(4) . . ?
C50 C49 C51 109.4(4) . . ?
N52 C53 C54 110.1(3) . . ?
N52 C53 C59 123.9(3) . . ?
C54 C53 C59 125.7(3) . . ?
C53 C54 C55 106.7(3) . . ?
N51 C55 C54 108.0(3) . . ?
N51 C55 C56B 122.9(4) . . ?
C54 C55 C56B 123.1(4) . . ?
N51 C55 C56A 117.5(4) . . ?
C54 C55 C56A 129.3(5) . . ?
C57A C56A C58A 108.9(8) . . ?
C57A C56A C55 108.1(10) . . ?
C58A C56A C55 120.4(6) . . ?
C57B C56B C55 107.8(10) . . ?
C57B C56B C58B 109.4(8) . . ?
C55 C56B C58B 119.6(6) . . ?
C53 C59 C60 112.1(3) . . ?
C53 C59 C61 109.2(4) . . ?
C60 C59 C61 108.5(3) . . ?
C64B C63 N62 114.4(4) . . ?
C64B C63 C69 118.6(5) . . ?
N62 C63 C69 123.5(3) . . ?
N62 C63 C64A 102.4(4) . . ?
C69 C63 C64A 132.8(4) . . ?
C65A C64A C63 110.9(6) . . ?
N61 C65A C64A 101.5(6) . . ?
N61 C65A C66A 127.9(6) . . ?
C64A C65A C66A 129.9(6) . . ?
C65A C66A C67A 112.1(10) . . ?
C65A C66A C68A 111.8(7) . . ?
C67A C66A C68A 109.6(9) . . ?
C63 C64B C65B 102.0(6) . . ?
C64B C65B N61 112.1(6) . . ?
C64B C65B C66B 127.9(7) . . ?
N61 C65B C66B 119.6(6) . . ?
C65B C66B C67B 109.7(7) . . ?
C65B C66B C68B 109.9(10) . . ?
C67B C66B C68B 111.2(10) . . ?
C63 C69 C70 112.4(3) . . ?
C63 C69 C71 109.8(4) . . ?
C70 C69 C71 109.8(3) . . ?
N72 C73 C74 109.8(3) . . ?
N72 C73 C79 121.5(3) . . ?
C74 C73 C79 128.6(3) . . ?
C75 C74 C73 106.2(3) . . ?
N71 C75 C74 107.8(3) . . ?
N71 C75 C76 123.0(4) . . ?
C74 C75 C76 129.2(4) . . ?
C75 C76 C77 111.2(4) . . ?
C75 C76 C78 109.6(4) . . ?
C77 C76 C78 111.6(4) . . ?
C73 C79 C81 112.3(4) . . ?
C73 C79 C80 109.5(3) . . ?
C81 C79 C80 110.1(3) . . ?
N82 C83 C84 109.5(3) . . ?
N82 C83 C89 121.2(3) . . ?
C84 C83 C89 129.2(3) . . ?
C85 C84 C83 106.9(3) . . ?
N81 C85 C84 107.6(4) . . ?
N81 C85 C86 122.2(4) . . ?
C84 C85 C86 130.0(4) . . ?
C85 C86 C88 110.6(4) . . ?
C85 C86 C87 111.1(4) . . ?
C88 C86 C87 110.2(5) . . ?
C83 C89 C90 110.4(4) . . ?
C83 C89 C91 112.5(4) . . ?
C90 C89 C91 110.0(3) . . ?
N92 C93 C94 109.9(3) . . ?
N92 C93 C99 121.0(3) . . ?
C94 C93 C99 129.1(3) . . ?
C95 C94 C93 106.4(3) . . ?
N91 C95 C94 107.7(3) . . ?
N91 C95 C96A 126.4(5) . . ?
C94 C95 C96A 124.1(5) . . ?
N91 C95 C96B 119.8(4) . . ?
C94 C95 C96B 129.9(5) . . ?
C95 C96A C98A 102.6(8) . . ?
C95 C96A C97A 117.3(9) . . ?
C98A C96A C97A 109.9(10) . . ?
C97B C96B C98B 113.6(8) . . ?
C97B C96B C95 108.1(7) . . ?
C98B C96B C95 115.2(6) . . ?
C93 C99 C101 109.7(3) . . ?
C93 C99 C100 110.1(4) . . ?
C101 C99 C100 113.1(4) . . ?
N11 B1 N21 111.2(3) . . ?
N11 B1 N31 111.0(3) . . ?
N21 B1 N31 111.2(3) . . ?
N51 B2 N61 109.9(3) . . ?
N51 B2 N41 110.9(3) . . ?
N61 B2 N41 113.0(3) . . ?
N81 B3 N71 109.6(3) . . ?
N81 B3 N91 109.6(3) . . ?
N71 B3 N91 112.6(3) . . ?
O1S Si1 C12S 107.8(3) . . ?
O1S Si1 C13S 109.4(3) . . ?
C12S Si1 C13S 109.0(4) . . ?
O1S Si1 C11S 109.6(3) . . ?
C12S Si1 C11S 110.2(3) . . ?
C13S Si1 C11S 110.8(3) . . ?
O1S Si2 C14S 109.7(3) . . ?
O1S Si2 C15S 107.3(4) . . ?
C14S Si2 C15S 111.3(4) . . ?
O1S Si2 C16S 109.3(3) . . ?
C14S Si2 C16S 111.2(5) . . ?
C15S Si2 C16S 107.9(6) . . ?
Si1 O1S Si2 146.3(3) . . ?
O2S Si3 C21S 110.0(9) . . ?
O2S Si3 C22S 111.4(9) . . ?
C21S Si3 C22S 110.5(8) . . ?
O2S Si3 C23S 107.2(9) . . ?
C21S Si3 C23S 110.4(8) . . ?
C22S Si3 C23S 107.2(8) . . ?
O2S Si4 C25S 113.2(9) . . ?
O2S Si4 C24S 111.2(9) . . ?
C25S Si4 C24S 114.7(9) . . ?
O2S Si4 C26S 102.1(9) . . ?
C25S Si4 C26S 106.7(8) . . ?
C24S Si4 C26S 107.9(8) . . ?
Si3 O2S Si4 166.8(14) . . ?
O3S Si5 C31S 122.1(13) . . ?
O3S Si5 C32S 108.4(11) . . ?
C31S Si5 C32S 110.6(12) . . ?
O3S Si5 C33S 105.1(11) . . ?
C31S Si5 C33S 109.1(12) . . ?
C32S Si5 C33S 99.0(12) . . ?
O3S Si6 C35S 112.2(11) . . ?
O3S Si6 C34S 106.2(11) . . ?
C35S Si6 C34S 118.4(13) . . ?
O3S Si6 C36S 103.1(11) . . ?
C35S Si6 C36S 108.7(11) . . ?
C34S Si6 C36S 107.0(11) . . ?
Si5 O3S Si6 158.1(15) . . ?
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
Y1 O3 2.054(2) . ?
Y1 H 2.20(3) . ?
Y1 O2 2.233(2) . ?
Y1 N12 2.505(3) . ?
Y1 N32 2.520(2) . ?
Y1 N22 2.579(3) . ?
Y2 O2 2.127(2) . ?
Y2 H 2.22(3) . ?
Y2 O1 2.221(2) . ?
Y2 N42 2.456(3) . ?
Y2 N62 2.470(3) . ?
Y2 N52 2.687(3) . ?
Y3 O3 2.048(2) . ?
Y3 O2 2.2678(19) . ?
Y3 O1 2.308(2) . ?
Y3 N72 2.466(3) . ?
Y3 N92 2.511(3) . ?
Y3 N82 2.513(3) . ?
O1 C1 1.418(4) . ?
N11 C15 1.354(5) . ?
N11 N12 1.375(3) . ?
N11 B1 1.528(5) . ?
N12 C13 1.332(5) . ?
N21 C25 1.350(5) . ?
N21 N22 1.372(4) . ?
N21 B1 1.536(5) . ?
N22 C23 1.337(5) . ?
N31 C35C 1.366(13) . ?
N31 N32 1.377(4) . ?
N31 C35B 1.385(13) . ?
N31 C35A 1.429(13) . ?
N31 B1 1.547(5) . ?
N32 C33 1.334(4) . ?
N41 C45B 1.301(7) . ?
N41 N42 1.365(4) . ?
N41 C45A 1.505(8) . ?
N41 B2 1.531(5) . ?
N42 C43 1.315(5) . ?
N51 C55 1.343(5) . ?
N51 N52 1.376(4) . ?
N51 B2 1.528(5) . ?
N52 C53 1.343(4) . ?
N61 C65A 1.362(7) . ?
N61 N62 1.381(4) . ?
N61 C65B 1.461(8) . ?
N61 B2 1.531(5) . ?
N62 C63 1.345(4) . ?
N71 C75 1.355(4) . ?
N71 N72 1.376(4) . ?
N71 B3 1.553(5) . ?
N72 C73 1.326(4) . ?
N81 C85 1.361(4) . ?
N81 N82 1.375(4) . ?
N81 B3 1.539(5) . ?
N82 C83 1.338(4) . ?
N91 C95 1.348(4) . ?
N91 N92 1.370(3) . ?
N91 B3 1.555(4) . ?
N92 C93 1.341(4) . ?
C1 C2 1.509(6) . ?
C2 C3 1.290(7) . ?
C13 C14 1.388(5) . ?
C13 C19 1.497(5) . ?
C14 C15 1.358(6) . ?
C15 C16B 1.42(6) . ?
C15 C16A 1.510(9) . ?
C16A C17A 1.492(10) . ?
C16A C18A 1.555(10) . ?
C16B C17B 1.520(16) . ?
C16B C18B 1.533(16) . ?
C19 C20 1.521(6) . ?
C19 C21 1.527(5) . ?
C23 C24 1.384(6) . ?
C23 C29A 1.426(13) . ?
C23 C29B 1.613(11) . ?
C24 C25 1.357(7) . ?
C25 C26A 1.50(2) . ?
C25 C26B 1.505(18) . ?
C25 C26C 1.67(2) . ?
C26A C28A 1.481(14) . ?
C26A C27A 1.556(13) . ?
C26B C27B 1.525(15) . ?
C26B C28B 1.549(14) . ?
C26C C28C 1.506(14) . ?
C26C C27C 1.641(14) . ?
C29A C31A 1.504(12) . ?
C29A C30A 1.505(12) . ?
C29B C31B 1.490(12) . ?
C29B C30B 1.507(12) . ?
C33 C34A 1.395(16) . ?
C33 C34C 1.414(13) . ?
C33 C34B 1.442(13) . ?
C33 C39 1.500(5) . ?
C34A C35A 1.38(2) . ?
C35A C36A 1.527(16) . ?
C36A C37A 1.448(11) . ?
C36A C38A 1.535(13) . ?
C34B C35B 1.350(18) . ?
C35B C36B 1.61(2) . ?
C36B C38B 1.452(14) . ?
C36B C37B 1.575(14) . ?
C34C C35C 1.388(18) . ?
C35C C36C 1.496(16) . ?
C36C C37C 1.422(11) . ?
C36C C38C 1.539(13) . ?
C39 C40 1.503(5) . ?
C39 C41 1.522(5) . ?
C43 C44B 1.405(9) . ?
C43 C49 1.483(5) . ?
C43 C44A 1.487(11) . ?
C44A C45A 1.372(13) . ?
C45A C46A 1.525(14) . ?
C46A C47A 1.498(13) . ?
C46A C48A 1.534(11) . ?
C44B C45B 1.373(12) . ?
C45B C46B 1.508(10) . ?
C46B C47B 1.525(9) . ?
C46B C48B 1.537(9) . ?
C49 C50 1.503(7) . ?
C49 C51 1.515(6) . ?
C53 C54 1.362(5) . ?
C53 C59 1.495(5) . ?
C54 C55 1.366(6) . ?
C55 C56B 1.526(7) . ?
C55 C56A 1.661(9) . ?
C56A C57A 1.514(12) . ?
C56A C58A 1.517(10) . ?
C56B C57B 1.514(11) . ?
C56B C58B 1.536(9) . ?
C59 C60 1.531(5) . ?
C59 C61 1.535(6) . ?
C63 C64B 1.340(8) . ?
C63 C69 1.481(6) . ?
C63 C64A 1.534(8) . ?
C64A C65A 1.369(11) . ?
C65A C66A 1.522(9) . ?
C66A C67A 1.522(13) . ?
C66A C68A 1.523(9) . ?
C64B C65B 1.360(11) . ?
C65B C66B 1.509(9) . ?
C66B C67B 1.510(9) . ?
C66B C68B 1.522(13) . ?
C69 C70 1.516(5) . ?
C69 C71 1.526(6) . ?
C73 C74 1.396(5) . ?
C73 C79 1.503(5) . ?
C74 C75 1.370(6) . ?
C75 C76 1.510(5) . ?
C76 C77 1.526(7) . ?
C76 C78 1.538(7) . ?
C79 C81 1.511(6) . ?
C79 C80 1.531(6) . ?
C83 C84 1.388(6) . ?
C83 C89 1.503(5) . ?
C84 C85 1.364(6) . ?
C85 C86 1.508(6) . ?
C86 C88 1.519(7) . ?
C86 C87 1.525(6) . ?
C89 C90 1.514(6) . ?
C89 C91 1.530(6) . ?
C93 C94 1.377(5) . ?
C93 C99 1.492(5) . ?
C94 C95 1.372(5) . ?
C95 C96A 1.448(11) . ?
C95 C96B 1.611(10) . ?
C96A C98A 1.490(11) . ?
C96A C97A 1.525(11) . ?
C96B C97B 1.522(10) . ?
C96B C98B 1.528(10) . ?
C99 C101 1.515(6) . ?
C99 C100 1.523(7) . ?
Si1 O1S 1.612(4) . ?
Si1 C12S 1.839(6) . ?
Si1 C13S 1.841(6) . ?
Si1 C11S 1.844(6) . ?
Si2 O1S 1.640(4) . ?
Si2 C14S 1.816(7) . ?
Si2 C15S 1.824(8) . ?
Si2 C16S 1.832(9) . ?
Si3 O2S 1.535(12) . ?
Si3 C21S 1.785(12) . ?
Si3 C22S 1.837(12) . ?
Si3 C23S 1.885(13) . ?
Si4 O2S 1.581(12) . ?
Si4 C25S 1.739(12) . ?
Si4 C24S 1.812(14) . ?
Si4 C26S 1.882(13) . ?
Si5 O3S 1.484(13) . ?
Si5 C31S 1.741(15) . ?
Si5 C32S 1.871(15) . ?
Si5 C33S 1.944(16) . ?
Si6 O3S 1.615(13) . ?
Si6 C35S 1.731(14) . ?
Si6 C34S 1.788(16) . ?
Si6 C36S 1.911(16) . ?
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
O2 Y2 O1 C1 -179.9(3) . . . . ?
H Y2 O1 C1 107.5(9) . . . . ?
N42 Y2 O1 C1 30.0(3) . . . . ?
N62 Y2 O1 C1 -79.4(5) . . . . ?
N52 Y2 O1 C1 -42.4(3) . . . . ?
O2 Y2 O1 Y3 5.46(8) . . . . ?
H Y2 O1 Y3 -67.1(9) . . . . ?
N42 Y2 O1 Y3 -144.57(9) . . . . ?
N62 Y2 O1 Y3 106.0(4) . . . . ?
N52 Y2 O1 Y3 143.04(9) . . . . ?
O3 Y3 O1 C1 -106.9(3) . . . . ?
O2 Y3 O1 C1 -179.3(3) . . . . ?
N72 Y3 O1 C1 0.1(3) . . . . ?
N92 Y3 O1 C1 88.1(3) . . . . ?
N82 Y3 O1 C1 24.8(4) . . . . ?
O3 Y3 O1 Y2 67.21(10) . . . . ?
O2 Y3 O1 Y2 -5.21(7) . . . . ?
N72 Y3 O1 Y2 174.13(9) . . . . ?
N92 Y3 O1 Y2 -97.89(9) . . . . ?
N82 Y3 O1 Y2 -161.13(14) . . . . ?
H Y2 O2 Y1 -3.3(9) . . . . ?
O1 Y2 O2 Y1 -105.10(9) . . . . ?
N42 Y2 O2 Y1 -9.2(2) . . . . ?
N62 Y2 O2 Y1 87.92(10) . . . . ?
N52 Y2 O2 Y1 173.44(8) . . . . ?
H Y2 O2 Y3 96.1(9) . . . . ?
O1 Y2 O2 Y3 -5.65(8) . . . . ?
N42 Y2 O2 Y3 90.26(18) . . . . ?
N62 Y2 O2 Y3 -172.63(9) . . . . ?
N52 Y2 O2 Y3 -87.11(12) . . . . ?
O3 Y1 O2 Y2 105.16(10) . . . . ?
H Y1 O2 Y2 3.4(9) . . . . ?
N12 Y1 O2 Y2 138.7(2) . . . . ?
N32 Y1 O2 Y2 -142.49(9) . . . . ?
N22 Y1 O2 Y2 -61.50(12) . . . . ?
O3 Y1 O2 Y3 -1.82(8) . . . . ?
H Y1 O2 Y3 -103.6(9) . . . . ?
N12 Y1 O2 Y3 31.8(3) . . . . ?
N32 Y1 O2 Y3 110.53(8) . . . . ?
N22 Y1 O2 Y3 -168.48(8) . . . . ?
O3 Y3 O2 Y2 -107.28(11) . . . . ?
O1 Y3 O2 Y2 5.54(8) . . . . ?
N72 Y3 O2 Y2 3.6(3) . . . . ?
N92 Y3 O2 Y2 98.89(9) . . . . ?
N82 Y3 O2 Y2 171.24(9) . . . . ?
O3 Y3 O2 Y1 1.83(8) . . . . ?
O1 Y3 O2 Y1 114.65(9) . . . . ?
N72 Y3 O2 Y1 112.7(2) . . . . ?
N92 Y3 O2 Y1 -152.00(8) . . . . ?
N82 Y3 O2 Y1 -79.65(11) . . . . ?
O2 Y3 O3 Y1 -2.07(10) . . . . ?
O1 Y3 O3 Y1 -71.70(12) . . . . ?
N72 Y3 O3 Y1 -162.67(10) . . . . ?
N92 Y3 O3 Y1 73.9(2) . . . . ?
N82 Y3 O3 Y1 128.58(11) . . . . ?
H Y1 O3 Y3 72.9(9) . . . . ?
O2 Y1 O3 Y3 2.10(10) . . . . ?
N12 Y1 O3 Y3 -166.76(12) . . . . ?
N32 Y1 O3 Y3 -89.16(12) . . . . ?
N22 Y1 O3 Y3 161.15(14) . . . . ?
C15 N11 N12 C13 1.5(4) . . . . ?
B1 N11 N12 C13 -176.6(3) . . . . ?
C15 N11 N12 Y1 -173.6(3) . . . . ?
B1 N11 N12 Y1 8.3(4) . . . . ?
O3 Y1 N12 C13 -28.3(3) . . . . ?
H Y1 N12 C13 67.0(11) . . . . ?
O2 Y1 N12 C13 -61.5(4) . . . . ?
N32 Y1 N12 C13 -142.8(3) . . . . ?
N22 Y1 N12 C13 135.1(3) . . . . ?
O3 Y1 N12 N11 145.1(2) . . . . ?
H Y1 N12 N11 -119.5(11) . . . . ?
O2 Y1 N12 N11 111.9(3) . . . . ?
N32 Y1 N12 N11 30.7(2) . . . . ?
N22 Y1 N12 N11 -51.4(2) . . . . ?
C25 N21 N22 C23 -1.0(4) . . . . ?
B1 N21 N22 C23 171.8(3) . . . . ?
C25 N21 N22 Y1 165.0(3) . . . . ?
B1 N21 N22 Y1 -22.1(4) . . . . ?
O3 Y1 N22 C23 -108.1(4) . . . . ?
H Y1 N22 C23 -15.6(10) . . . . ?
O2 Y1 N22 C23 45.2(4) . . . . ?
N12 Y1 N22 C23 -142.1(4) . . . . ?
N32 Y1 N22 C23 133.7(4) . . . . ?
O3 Y1 N22 N21 91.3(3) . . . . ?
H Y1 N22 N21 -176.2(9) . . . . ?
O2 Y1 N22 N21 -115.3(2) . . . . ?
N12 Y1 N22 N21 57.4(2) . . . . ?
N32 Y1 N22 N21 -26.9(2) . . . . ?
C35C N31 N32 C33 -1.6(9) . . . . ?
C35B N31 N32 C33 21.0(7) . . . . ?
C35A N31 N32 C33 -20.1(7) . . . . ?
B1 N31 N32 C33 174.2(3) . . . . ?
C35C N31 N32 Y1 171.1(8) . . . . ?
C35B N31 N32 Y1 -166.4(7) . . . . ?
C35A N31 N32 Y1 152.6(6) . . . . ?
B1 N31 N32 Y1 -13.2(4) . . . . ?
O3 Y1 N32 C33 63.1(3) . . . . ?
H Y1 N32 C33 -85.2(15) . . . . ?
O2 Y1 N32 C33 -17.7(3) . . . . ?
N12 Y1 N32 C33 142.1(3) . . . . ?
N22 Y1 N32 C33 -145.8(3) . . . . ?
O3 Y1 N32 N31 -106.8(2) . . . . ?
H Y1 N32 N31 104.8(15) . . . . ?
O2 Y1 N32 N31 172.3(2) . . . . ?
N12 Y1 N32 N31 -27.8(2) . . . . ?
N22 Y1 N32 N31 44.2(2) . . . . ?
C45B N41 N42 C43 19.8(6) . . . . ?
C45A N41 N42 C43 -20.5(6) . . . . ?
B2 N41 N42 C43 -175.4(4) . . . . ?
C45B N41 N42 Y2 -164.3(4) . . . . ?
C45A N41 N42 Y2 155.4(5) . . . . ?
B2 N41 N42 Y2 0.5(5) . . . . ?
O2 Y2 N42 C43 -49.4(4) . . . . ?
H Y2 N42 C43 -55.2(10) . . . . ?
O1 Y2 N42 C43 40.5(4) . . . . ?
N62 Y2 N42 C43 -151.8(4) . . . . ?
N52 Y2 N42 C43 128.7(4) . . . . ?
O2 Y2 N42 N41 135.9(2) . . . . ?
H Y2 N42 N41 130.1(9) . . . . ?
O1 Y2 N42 N41 -134.3(2) . . . . ?
N62 Y2 N42 N41 33.5(3) . . . . ?
N52 Y2 N42 N41 -46.0(2) . . . . ?
C55 N51 N52 C53 -1.1(4) . . . . ?
B2 N51 N52 C53 171.9(3) . . . . ?
C55 N51 N52 Y2 164.5(3) . . . . ?
B2 N51 N52 Y2 -22.6(3) . . . . ?
O2 Y2 N52 C53 34.3(4) . . . . ?
H Y2 N52 C53 -151.6(17) . . . . ?
O1 Y2 N52 C53 -42.3(3) . . . . ?
N42 Y2 N52 C53 -144.4(3) . . . . ?
N62 Y2 N52 C53 129.8(3) . . . . ?
O2 Y2 N52 N51 -124.21(19) . . . . ?
H Y2 N52 N51 49.9(17) . . . . ?
O1 Y2 N52 N51 159.2(2) . . . . ?
N42 Y2 N52 N51 57.14(19) . . . . ?
N62 Y2 N52 N51 -28.69(19) . . . . ?
C65A N61 N62 C63 -18.9(6) . . . . ?
C65B N61 N62 C63 17.3(5) . . . . ?
B2 N61 N62 C63 170.1(4) . . . . ?
C65A N61 N62 Y2 154.8(5) . . . . ?
C65B N61 N62 Y2 -169.0(3) . . . . ?
B2 N61 N62 Y2 -16.2(5) . . . . ?
O2 Y2 N62 C63 -4.5(4) . . . . ?
H Y2 N62 C63 70.7(10) . . . . ?
O1 Y2 N62 C63 -102.4(5) . . . . ?
N42 Y2 N62 C63 146.0(4) . . . . ?
N52 Y2 N62 C63 -140.4(4) . . . . ?
O2 Y2 N62 N61 -176.1(2) . . . . ?
H Y2 N62 N61 -100.9(9) . . . . ?
O1 Y2 N62 N61 86.0(5) . . . . ?
N42 Y2 N62 N61 -25.6(3) . . . . ?
N52 Y2 N62 N61 47.9(3) . . . . ?
C75 N71 N72 C73 0.9(4) . . . . ?
B3 N71 N72 C73 -168.3(3) . . . . ?
C75 N71 N72 Y3 -176.8(2) . . . . ?
B3 N71 N72 Y3 14.0(4) . . . . ?
O3 Y3 N72 C73 42.3(3) . . . . ?
O2 Y3 N72 C73 -63.7(4) . . . . ?
O1 Y3 N72 C73 -65.6(3) . . . . ?
N92 Y3 N72 C73 -159.9(3) . . . . ?
N82 Y3 N72 C73 126.4(3) . . . . ?
O3 Y3 N72 N71 -140.7(2) . . . . ?
O2 Y3 N72 N71 113.2(3) . . . . ?
O1 Y3 N72 N71 111.3(2) . . . . ?
N92 Y3 N72 N71 17.0(2) . . . . ?
N82 Y3 N72 N71 -56.7(2) . . . . ?
C85 N81 N82 C83 -2.3(4) . . . . ?
B3 N81 N82 C83 171.2(3) . . . . ?
C85 N81 N82 Y3 163.8(2) . . . . ?
B3 N81 N82 Y3 -22.8(3) . . . . ?
O3 Y3 N82 C83 -29.2(3) . . . . ?
O2 Y3 N82 C83 46.8(3) . . . . ?
O1 Y3 N82 C83 -164.1(3) . . . . ?
N72 Y3 N82 C83 -137.7(3) . . . . ?
N92 Y3 N82 C83 128.1(3) . . . . ?
O3 Y3 N82 N81 169.9(2) . . . . ?
O2 Y3 N82 N81 -114.1(2) . . . . ?
O1 Y3 N82 N81 35.0(3) . . . . ?
N72 Y3 N82 N81 61.4(2) . . . . ?
N92 Y3 N82 N81 -32.8(2) . . . . ?
C95 N91 N92 C93 -0.7(4) . . . . ?
B3 N91 N92 C93 165.2(3) . . . . ?
C95 N91 N92 Y3 155.2(2) . . . . ?
B3 N91 N92 Y3 -38.9(3) . . . . ?
O3 Y3 N92 C93 -90.3(3) . . . . ?
O2 Y3 N92 C93 -17.8(3) . . . . ?
O1 Y3 N92 C93 57.2(3) . . . . ?
N72 Y3 N92 C93 142.5(3) . . . . ?
N82 Y3 N92 C93 -148.3(3) . . . . ?
O3 Y3 N92 N91 122.5(2) . . . . ?
O2 Y3 N92 N91 -165.03(19) . . . . ?
O1 Y3 N92 N91 -90.06(19) . . . . ?
N72 Y3 N92 N91 -4.8(2) . . . . ?
N82 Y3 N92 N91 64.42(19) . . . . ?
Y2 O1 C1 C2 137.8(3) . . . . ?
Y3 O1 C1 C2 -49.5(4) . . . . ?
O1 C1 C2 C3 154.0(5) . . . . ?
N11 N12 C13 C14 -1.6(4) . . . . ?
Y1 N12 C13 C14 172.5(3) . . . . ?
N11 N12 C13 C19 176.7(3) . . . . ?
Y1 N12 C13 C19 -9.2(6) . . . . ?
N12 C13 C14 C15 1.1(5) . . . . ?
C19 C13 C14 C15 -177.1(4) . . . . ?
N12 N11 C15 C14 -0.8(5) . . . . ?
B1 N11 C15 C14 177.1(4) . . . . ?
N12 N11 C15 C16B 178.8(16) . . . . ?
B1 N11 C15 C16B -3.3(17) . . . . ?
N12 N11 C15 C16A 178.7(5) . . . . ?
B1 N11 C15 C16A -3.4(8) . . . . ?
C13 C14 C15 N11 -0.2(6) . . . . ?
C13 C14 C15 C16B -179.7(19) . . . . ?
C13 C14 C15 C16A -179.7(6) . . . . ?
N11 C15 C16A C17A 104.2(8) . . . . ?
C14 C15 C16A C17A -76.3(10) . . . . ?
N11 C15 C16A C18A -139.8(8) . . . . ?
C14 C15 C16A C18A 39.6(10) . . . . ?
N11 C15 C16B C17B 160(2) . . . . ?
C14 C15 C16B C17B -21(4) . . . . ?
N11 C15 C16B C18B -82(3) . . . . ?
C14 C15 C16B C18B 97(2) . . . . ?
N12 C13 C19 C20 -62.7(5) . . . . ?
C14 C13 C19 C20 115.3(5) . . . . ?
N12 C13 C19 C21 173.1(4) . . . . ?
C14 C13 C19 C21 -8.9(6) . . . . ?
N21 N22 C23 C24 1.0(5) . . . . ?
Y1 N22 C23 C24 -160.6(3) . . . . ?
N21 N22 C23 C29A -158.1(6) . . . . ?
Y1 N22 C23 C29A 40.3(8) . . . . ?
N21 N22 C23 C29B 170.4(6) . . . . ?
Y1 N22 C23 C29B 8.8(8) . . . . ?
N22 C23 C24 C25 -0.6(6) . . . . ?
C29A C23 C24 C25 158.5(7) . . . . ?
C29B C23 C24 C25 -169.4(7) . . . . ?
N22 N21 C25 C24 0.7(5) . . . . ?
B1 N21 C25 C24 -171.8(4) . . . . ?
N22 N21 C25 C26A -171.4(10) . . . . ?
B1 N21 C25 C26A 16.1(11) . . . . ?
N22 N21 C25 C26B 155.9(10) . . . . ?
B1 N21 C25 C26B -16.6(11) . . . . ?
N22 N21 C25 C26C -167.6(7) . . . . ?
B1 N21 C25 C26C 20.0(9) . . . . ?
C23 C24 C25 N21 -0.1(6) . . . . ?
C23 C24 C25 C26A 171.9(10) . . . . ?
C23 C24 C25 C26B -157.0(8) . . . . ?
C23 C24 C25 C26C 165.4(9) . . . . ?
N21 C25 C26A C28A 62.8(18) . . . . ?
C24 C25 C26A C28A -108.0(13) . . . . ?
C26C C25 C26A C28A 41(7) . . . . ?
N21 C25 C26A C27A -161.2(11) . . . . ?
C24 C25 C26A C27A 28.0(19) . . . . ?
N21 C25 C26B C27B -90(2) . . . . ?
C24 C25 C26B C27B 63(2) . . . . ?
N21 C25 C26B C28B 142.7(12) . . . . ?
C24 C25 C26B C28B -64.5(16) . . . . ?
N21 C25 C26C C28C 125.1(13) . . . . ?
C24 C25 C26C C28C -39.7(17) . . . . ?
N21 C25 C26C C27C -134.9(10) . . . . ?
C24 C25 C26C C27C 60.4(15) . . . . ?
N22 C23 C29A C31A 89.1(11) . . . . ?
C24 C23 C29A C31A -67.2(13) . . . . ?
N22 C23 C29A C30A -146.6(8) . . . . ?
C24 C23 C29A C30A 57.1(11) . . . . ?
N22 C23 C29B C31B 96.5(9) . . . . ?
C24 C23 C29B C31B -96.0(10) . . . . ?
N22 C23 C29B C30B -137.7(7) . . . . ?
C24 C23 C29B C30B 29.9(11) . . . . ?
N31 N32 C33 C34A 20.8(8) . . . . ?
Y1 N32 C33 C34A -149.9(7) . . . . ?
N31 N32 C33 C34C 2.8(9) . . . . ?
Y1 N32 C33 C34C -167.9(8) . . . . ?
N31 N32 C33 C34B -17.8(7) . . . . ?
Y1 N32 C33 C34B 171.5(6) . . . . ?
N31 N32 C33 C39 179.6(3) . . . . ?
Y1 N32 C33 C39 8.8(5) . . . . ?
N32 C33 C34A C35A -12.8(13) . . . . ?
C39 C33 C34A C35A -171.8(8) . . . . ?
C33 C34A C35A N31 -0.2(14) . . . . ?
C33 C34A C35A C36A -169.4(12) . . . . ?
N32 N31 C35A C34A 12.4(12) . . . . ?
B1 N31 C35A C34A 176.9(8) . . . . ?
N32 N31 C35A C36A -177.6(10) . . . . ?
B1 N31 C35A C36A -13.1(16) . . . . ?
C34A C35A C36A C37A 31(2) . . . . ?
N31 C35A C36A C37A -137.1(12) . . . . ?
C34A C35A C36A C38A -82.7(17) . . . . ?
N31 C35A C36A C38A 109.6(13) . . . . ?
N32 C33 C34B C35B 8.6(12) . . . . ?
C39 C33 C34B C35B 170.5(8) . . . . ?
C33 C34B C35B N31 4.2(14) . . . . ?
C33 C34B C35B C36B -164.1(14) . . . . ?
N32 N31 C35B C34B -15.3(13) . . . . ?
B1 N31 C35B C34B -168.6(8) . . . . ?
N32 N31 C35B C36B 153.8(12) . . . . ?
B1 N31 C35B C36B 0.5(17) . . . . ?
C34B C35B C36B C38B -29(3) . . . . ?
N31 C35B C36B C38B 164.1(16) . . . . ?
C34B C35B C36B C37B 86(2) . . . . ?
N31 C35B C36B C37B -80.4(19) . . . . ?
N32 C33 C34C C35C -2.9(15) . . . . ?
C39 C33 C34C C35C -179.6(10) . . . . ?
N32 N31 C35C C34C -0.2(16) . . . . ?
B1 N31 C35C C34C -175.8(10) . . . . ?
N32 N31 C35C C36C 177.1(13) . . . . ?
B1 N31 C35C C36C 2(2) . . . . ?
C33 C34C C35C N31 1.9(18) . . . . ?
C33 C34C C35C C36C -175.4(15) . . . . ?
N31 C35C C36C C37C -155.5(14) . . . . ?
C34C C35C C36C C37C 21(3) . . . . ?
N31 C35C C36C C38C 93.7(18) . . . . ?
C34C C35C C36C C38C -90(2) . . . . ?
N32 C33 C39 C40 -86.1(4) . . . . ?
C34A C33 C39 C40 70.1(8) . . . . ?
C34C C33 C39 C40 90.1(10) . . . . ?
C34B C33 C39 C40 114.7(8) . . . . ?
N32 C33 C39 C41 151.9(4) . . . . ?
C34A C33 C39 C41 -51.9(9) . . . . ?
C34C C33 C39 C41 -31.9(10) . . . . ?
C34B C33 C39 C41 -7.3(8) . . . . ?
N41 N42 C43 C44B -17.5(5) . . . . ?
Y2 N42 C43 C44B 167.4(4) . . . . ?
N41 N42 C43 C49 178.3(4) . . . . ?
Y2 N42 C43 C49 3.1(6) . . . . ?
N41 N42 C43 C44A 20.6(7) . . . . ?
Y2 N42 C43 C44A -154.6(6) . . . . ?
N42 C43 C44A C45A -11.1(11) . . . . ?
C49 C43 C44A C45A -169.8(7) . . . . ?
C43 C44A C45A N41 -2.0(12) . . . . ?
C43 C44A C45A C46A 180.0(12) . . . . ?
N42 N41 C45A C44A 13.6(11) . . . . ?
B2 N41 C45A C44A 167.6(8) . . . . ?
N42 N41 C45A C46A -168.2(10) . . . . ?
B2 N41 C45A C46A -14.3(14) . . . . ?
C44A C45A C46A C47A -97.0(16) . . . . ?
N41 C45A C46A C47A 85.2(14) . . . . ?
C44A C45A C46A C48A 27(2) . . . . ?
N41 C45A C46A C48A -151.2(12) . . . . ?
N42 C43 C44B C45B 10.1(8) . . . . ?
C49 C43 C44B C45B 173.3(6) . . . . ?
N42 N41 C45B C44B -12.5(7) . . . . ?
B2 N41 C45B C44B -177.0(5) . . . . ?
N42 N41 C45B C46B 174.7(6) . . . . ?
B2 N41 C45B C46B 10.3(10) . . . . ?
C43 C44B C45B N41 1.5(9) . . . . ?
C43 C44B C45B C46B 173.9(7) . . . . ?
N41 C45B C46B C47B -83.6(9) . . . . ?
C44B C45B C46B C47B 105.4(10) . . . . ?
N41 C45B C46B C48B 152.0(7) . . . . ?
C44B C45B C46B C48B -19.0(11) . . . . ?
N42 C43 C49 C50 114.4(5) . . . . ?
C44B C43 C49 C50 -45.7(8) . . . . ?
C44A C43 C49 C50 -89.8(8) . . . . ?
N42 C43 C49 C51 -123.2(5) . . . . ?
C44B C43 C49 C51 76.6(7) . . . . ?
C44A C43 C49 C51 32.6(8) . . . . ?
N51 N52 C53 C54 1.6(4) . . . . ?
Y2 N52 C53 C54 -157.7(3) . . . . ?
N51 N52 C53 C59 -171.8(3) . . . . ?
Y2 N52 C53 C59 28.9(5) . . . . ?
N52 C53 C54 C55 -1.6(5) . . . . ?
C59 C53 C54 C55 171.7(4) . . . . ?
N52 N51 C55 C54 0.1(5) . . . . ?
B2 N51 C55 C54 -172.5(4) . . . . ?
N52 N51 C55 C56B 153.5(5) . . . . ?
B2 N51 C55 C56B -19.0(8) . . . . ?
N52 N51 C55 C56A -156.7(4) . . . . ?
B2 N51 C55 C56A 30.7(7) . . . . ?
C53 C54 C55 N51 0.9(6) . . . . ?
C53 C54 C55 C56B -152.4(5) . . . . ?
C53 C54 C55 C56A 154.1(5) . . . . ?
N51 C55 C56A C57A -179.5(9) . . . . ?
C54 C55 C56A C57A 29.4(12) . . . . ?
N51 C55 C56A C58A 54.6(8) . . . . ?
C54 C55 C56A C58A -96.4(8) . . . . ?
N51 C55 C56B C57B 163.5(8) . . . . ?
C54 C55 C56B C57B -47.1(10) . . . . ?
N51 C55 C56B C58B -70.9(8) . . . . ?
C54 C55 C56B C58B 78.6(8) . . . . ?
N52 C53 C59 C60 -139.5(4) . . . . ?
C54 C53 C59 C60 48.2(5) . . . . ?
N52 C53 C59 C61 100.3(4) . . . . ?
C54 C53 C59 C61 -72.1(5) . . . . ?
N61 N62 C63 C64B -19.1(6) . . . . ?
Y2 N62 C63 C64B 168.6(5) . . . . ?
N61 N62 C63 C69 -177.6(4) . . . . ?
Y2 N62 C63 C69 10.1(6) . . . . ?
N61 N62 C63 C64A 14.3(5) . . . . ?
Y2 N62 C63 C64A -158.0(4) . . . . ?
N62 C63 C64A C65A -7.2(8) . . . . ?
C69 C63 C64A C65A -173.7(6) . . . . ?
N62 N61 C65A C64A 13.3(8) . . . . ?
B2 N61 C65A C64A -175.8(5) . . . . ?
N62 N61 C65A C66A -176.1(7) . . . . ?
B2 N61 C65A C66A -5.1(11) . . . . ?
C63 C64A C65A N61 -3.2(8) . . . . ?
C63 C64A C65A C66A -173.6(7) . . . . ?
N61 C65A C66A C67A -155.7(12) . . . . ?
C64A C65A C66A C67A 12.4(15) . . . . ?
N61 C65A C66A C68A 80.8(10) . . . . ?
C64A C65A C66A C68A -111.1(10) . . . . ?
N62 C63 C64B C65B 10.7(8) . . . . ?
C69 C63 C64B C65B 170.3(5) . . . . ?
C63 C64B C65B N61 1.4(9) . . . . ?
C63 C64B C65B C66B 174.7(7) . . . . ?
N62 N61 C65B C64B -11.8(7) . . . . ?
B2 N61 C65B C64B -161.5(6) . . . . ?
N62 N61 C65B C66B 174.2(6) . . . . ?
B2 N61 C65B C66B 24.6(9) . . . . ?
C64B C65B C66B C67B 76.4(10) . . . . ?
N61 C65B C66B C67B -110.8(8) . . . . ?
C64B C65B C66B C68B -46.1(13) . . . . ?
N61 C65B C66B C68B 126.7(10) . . . . ?
C64B C63 C69 C70 75.2(6) . . . . ?
N62 C63 C69 C70 -127.2(4) . . . . ?
C64A C63 C69 C70 37.0(7) . . . . ?
C64B C63 C69 C71 -47.3(6) . . . . ?
N62 C63 C69 C71 110.3(4) . . . . ?
C64A C63 C69 C71 -85.5(7) . . . . ?
N71 N72 C73 C74 -1.0(4) . . . . ?
Y3 N72 C73 C74 176.1(3) . . . . ?
N71 N72 C73 C79 175.2(3) . . . . ?
Y3 N72 C73 C79 -7.6(5) . . . . ?
N72 C73 C74 C75 0.8(5) . . . . ?
C79 C73 C74 C75 -175.1(4) . . . . ?
N72 N71 C75 C74 -0.4(4) . . . . ?
B3 N71 C75 C74 167.8(3) . . . . ?
N72 N71 C75 C76 -178.2(4) . . . . ?
B3 N71 C75 C76 -9.9(6) . . . . ?
C73 C74 C75 N71 -0.2(5) . . . . ?
C73 C74 C75 C76 177.4(4) . . . . ?
N71 C75 C76 C77 -149.1(5) . . . . ?
C74 C75 C76 C77 33.7(7) . . . . ?
N71 C75 C76 C78 87.1(5) . . . . ?
C74 C75 C76 C78 -90.1(6) . . . . ?
N72 C73 C79 C81 146.0(4) . . . . ?
C74 C73 C79 C81 -38.5(6) . . . . ?
N72 C73 C79 C80 -91.3(4) . . . . ?
C74 C73 C79 C80 84.2(5) . . . . ?
N81 N82 C83 C84 1.5(4) . . . . ?
Y3 N82 C83 C84 -160.6(3) . . . . ?
N81 N82 C83 C89 -174.5(3) . . . . ?
Y3 N82 C83 C89 23.3(5) . . . . ?
N82 C83 C84 C85 -0.2(5) . . . . ?
C89 C83 C84 C85 175.4(4) . . . . ?
N82 N81 C85 C84 2.1(4) . . . . ?
B3 N81 C85 C84 -170.6(3) . . . . ?
N82 N81 C85 C86 -173.8(4) . . . . ?
B3 N81 C85 C86 13.4(6) . . . . ?
C83 C84 C85 N81 -1.2(5) . . . . ?
C83 C84 C85 C86 174.3(4) . . . . ?
N81 C85 C86 C88 71.8(6) . . . . ?
C84 C85 C86 C88 -103.1(6) . . . . ?
N81 C85 C86 C87 -165.4(5) . . . . ?
C84 C85 C86 C87 19.7(8) . . . . ?
N82 C83 C89 C90 89.7(4) . . . . ?
C84 C83 C89 C90 -85.4(5) . . . . ?
N82 C83 C89 C91 -147.0(4) . . . . ?
C84 C83 C89 C91 37.8(6) . . . . ?
N91 N92 C93 C94 0.6(4) . . . . ?
Y3 N92 C93 C94 -148.3(3) . . . . ?
N91 N92 C93 C99 179.6(3) . . . . ?
Y3 N92 C93 C99 30.7(5) . . . . ?
N92 C93 C94 C95 -0.3(4) . . . . ?
C99 C93 C94 C95 -179.1(4) . . . . ?
N92 N91 C95 C94 0.6(4) . . . . ?
B3 N91 C95 C94 -163.5(3) . . . . ?
N92 N91 C95 C96A 165.7(7) . . . . ?
B3 N91 C95 C96A 1.6(8) . . . . ?
N92 N91 C95 C96B -163.0(5) . . . . ?
B3 N91 C95 C96B 32.9(6) . . . . ?
C93 C94 C95 N91 -0.2(4) . . . . ?
C93 C94 C95 C96A -165.7(6) . . . . ?
C93 C94 C95 C96B 161.1(5) . . . . ?
N91 C95 C96A C98A 115.0(9) . . . . ?
C94 C95 C96A C98A -82.3(11) . . . . ?
N91 C95 C96A C97A -124.5(9) . . . . ?
C94 C95 C96A C97A 38.3(12) . . . . ?
N91 C95 C96B C97B -169.5(6) . . . . ?
C94 C95 C96B C97B 31.1(10) . . . . ?
N91 C95 C96B C98B 62.2(9) . . . . ?
C94 C95 C96B C98B -97.2(8) . . . . ?
N92 C93 C99 C101 -100.9(4) . . . . ?
C94 C93 C99 C101 77.9(5) . . . . ?
N92 C93 C99 C100 134.0(4) . . . . ?
C94 C93 C99 C100 -47.3(5) . . . . ?
C15 N11 B1 N21 -120.8(4) . . . . ?
N12 N11 B1 N21 56.9(4) . . . . ?
C15 N11 B1 N31 114.9(4) . . . . ?
N12 N11 B1 N31 -67.4(4) . . . . ?
C25 N21 B1 N11 124.0(4) . . . . ?
N22 N21 B1 N11 -47.4(4) . . . . ?
C25 N21 B1 N31 -111.7(4) . . . . ?
N22 N21 B1 N31 76.9(4) . . . . ?
C35C N31 B1 N11 -113.8(10) . . . . ?
N32 N31 B1 N11 71.3(4) . . . . ?
C35B N31 B1 N11 -139.2(8) . . . . ?
C35A N31 B1 N11 -90.9(8) . . . . ?
C35C N31 B1 N21 121.9(10) . . . . ?
N32 N31 B1 N21 -53.1(4) . . . . ?
C35B N31 B1 N21 96.4(8) . . . . ?
C35A N31 B1 N21 144.7(8) . . . . ?
C55 N51 B2 N61 -108.7(4) . . . . ?
N52 N51 B2 N61 79.7(4) . . . . ?
C55 N51 B2 N41 125.7(4) . . . . ?
N52 N51 B2 N41 -45.9(4) . . . . ?
C65A N61 B2 N51 134.4(5) . . . . ?
N62 N61 B2 N51 -55.2(5) . . . . ?
C65B N61 B2 N51 89.1(6) . . . . ?
C65A N61 B2 N41 -101.1(6) . . . . ?
N62 N61 B2 N41 69.2(5) . . . . ?
C65B N61 B2 N41 -146.5(5) . . . . ?
C45B N41 B2 N51 -133.1(5) . . . . ?
N42 N41 B2 N51 64.5(5) . . . . ?
C45A N41 B2 N51 -85.0(6) . . . . ?
C45B N41 B2 N61 103.1(6) . . . . ?
N42 N41 B2 N61 -59.4(5) . . . . ?
C45A N41 B2 N61 151.2(6) . . . . ?
C85 N81 B3 N71 124.4(4) . . . . ?
N82 N81 B3 N71 -47.6(4) . . . . ?
C85 N81 B3 N91 -111.6(4) . . . . ?
N82 N81 B3 N91 76.5(3) . . . . ?
C75 N71 B3 N81 -113.0(4) . . . . ?
N72 N71 B3 N81 54.0(4) . . . . ?
C75 N71 B3 N91 124.7(4) . . . . ?
N72 N71 B3 N91 -68.3(4) . . . . ?
C95 N91 B3 N81 126.6(4) . . . . ?
N92 N91 B3 N81 -36.2(4) . . . . ?
C95 N91 B3 N71 -111.1(4) . . . . ?
N92 N91 B3 N71 86.1(3) . . . . ?
C12S Si1 O1S Si2 151.1(5) . . . . ?
C13S Si1 O1S Si2 -90.6(6) . . . . ?
C11S Si1 O1S Si2 31.1(6) . . . . ?
C14S Si2 O1S Si1 -84.4(6) . . . . ?
C15S Si2 O1S Si1 154.6(6) . . . . ?
C16S Si2 O1S Si1 37.8(8) . . . . ?
C21S Si3 O2S Si4 -123(6) . . . . ?
C22S Si3 O2S Si4 -1(7) . . . . ?
C23S Si3 O2S Si4 116(6) . . . . ?
C25S Si4 O2S Si3 173(6) . . . . ?
C24S Si4 O2S Si3 -56(7) . . . . ?
C26S Si4 O2S Si3 59(6) . . . . ?
C31S Si5 O3S Si6 -29(4) . . . . ?
C32S Si5 O3S Si6 101(4) . . . . ?
C33S Si5 O3S Si6 -154(4) . . . . ?
C35S Si6 O3S Si5 62(4) . . . . ?
C34S Si6 O3S Si5 -167(4) . . . . ?
C36S Si6 O3S Si5 -55(4) . . . . ?
