#------------------------------------------------------------------------------
#$Date: 2023-12-12 11:56:26 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/73/1547389.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_1547389
loop_
_publ_author_name
'Nicolas Delpont'
'Imma Escofet'
'Patricia Perez-Galen'
'Dirk Spiegl'
'Mihai Raducan'
'Christophe Bour'
'Riccardo Sinisi'
'Antonio M. Echavarrena'
_publ_section_title
;
 Modular chiral gold(i) phosphite complexes
;
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              3007
_journal_page_last               3012
_journal_paper_doi               10.1039/c3cy00250k
_journal_volume                  3
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C63 H47 O4 P Si2'
_chemical_formula_weight         955.16
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6873(11)
_cell_length_b                   13.7576(19)
_cell_length_c                   34.499(4)
_cell_measurement_reflns_used    4971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.56
_cell_measurement_theta_min      4.11
_cell_volume                     5547.1(11)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11574
_diffrn_reflns_theta_full        59.04
_diffrn_reflns_theta_max         59.04
_diffrn_reflns_theta_min         4.11
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           0.65
_diffrn_source_power             45
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     329
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                5319
_reflns_number_total             6083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CY-003-C3CY00250K-s007.cif
_cod_data_source_block           cu_nd259_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 5376 2017-05-30 11:51:03Z andrius 

The following automatic conversions were performed:

data name '_diffrn_measurement_specimen_suppport' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        5547.0(11)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1547389
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
C1 C 0.8831(3) 0.1737(3) 0.81867(10) 0.0561(9) Uani 1 1 d . A .
C2 C 0.9711(3) 0.1789(3) 0.79131(10) 0.0568(10) Uani 1 1 d . . .
C3 C 0.9379(3) 0.1728(3) 0.75282(10) 0.0591(10) Uani 1 1 d . . .
H3 H 0.9940 0.1757 0.7337 0.071 Uiso 1 1 calc R . .
C4 C 0.8217(3) 0.1623(3) 0.74117(11) 0.0630(11) Uani 1 1 d . . .
C5 C 0.7349(3) 0.1647(3) 0.77017(12) 0.0609(10) Uani 1 1 d . A .
C6 C 0.7670(3) 0.1713(3) 0.80990(11) 0.0554(9) Uani 1 1 d . . .
C7 C 0.7927(4) 0.1529(3) 0.70166(12) 0.0802(13) Uani 1 1 d . . .
H7 H 0.8500 0.1520 0.6830 0.096 Uiso 1 1 calc R . .
C8 C 0.6818(5) 0.1452(4) 0.69090(14) 0.0920(15) Uani 1 1 d . . .
H8 H 0.6631 0.1396 0.6648 0.110 Uiso 1 1 calc R . .
C9 C 0.5940(4) 0.1455(3) 0.71917(14) 0.0892(14) Uani 1 1 d . A .
H9 H 0.5180 0.1392 0.7116 0.107 Uiso 1 1 calc R . .
C10 C 0.6206(4) 0.1552(3) 0.75748(13) 0.0705(11) Uani 1 1 d . . .
H10 H 0.5619 0.1554 0.7757 0.085 Uiso 1 1 calc R A .
C11 C 0.6807(3) 0.1111(3) 0.87040(11) 0.0657(11) Uani 1 1 d . . .
C12 C 0.6823(6) 0.1732(5) 0.8418(2) 0.0615(9) Uani 0.4875(18) 1 d PDU A 1
C13 C 0.6021(5) 0.2520(4) 0.84631(19) 0.0689(8) Uani 0.4875(18) 1 d PDU A 1
C14 C 0.5252(5) 0.2491(4) 0.87778(19) 0.0719(9) Uani 0.4875(18) 1 d PDU A 1
C15 C 0.5253(6) 0.1667(4) 0.9023(2) 0.0685(10) Uani 0.4875(18) 1 d PDU A 1
H15A H 0.4683 0.1619 0.9210 0.082 Uiso 0.4875(18) 1 calc PR A 1
C16 C 0.6051(6) 0.0928(5) 0.9001(2) 0.0629(11) Uani 0.4875(18) 1 d PDU A 1
C17 C 0.6082(6) 0.3360(4) 0.8239(2) 0.0779(10) Uani 0.4875(18) 1 d PDU A 1
H17A H 0.6635 0.3402 0.8045 0.093 Uiso 0.4875(18) 1 calc PR A 1
C18 C 0.5352(6) 0.4125(5) 0.8293(2) 0.0858(11) Uani 0.4875(18) 1 d PDU A 1
H18A H 0.5389 0.4673 0.8136 0.103 Uiso 0.4875(18) 1 calc PR A 1
C19 C 0.4539(6) 0.4060(5) 0.8596(3) 0.0877(12) Uani 0.4875(18) 1 d PDU A 1
H19A H 0.4013 0.4559 0.8630 0.105 Uiso 0.4875(18) 1 calc PR A 1
C20 C 0.4515(6) 0.3303(5) 0.8830(2) 0.0814(11) Uani 0.4875(18) 1 d PDU A 1
H20A H 0.4001 0.3300 0.9036 0.098 Uiso 0.4875(18) 1 calc PR A 1
C12' C 0.6781(6) 0.1844(5) 0.8404(2) 0.0615(9) Uani 0.5125(18) 1 d PDU A 2
C13' C 0.5964(5) 0.2626(5) 0.8386(2) 0.0689(8) Uani 0.5125(18) 1 d PDU A 2
C14' C 0.5084(5) 0.2658(5) 0.8665(2) 0.0719(9) Uani 0.5125(18) 1 d PDU A 2
C15' C 0.5053(6) 0.1938(5) 0.8957(2) 0.0685(10) Uani 0.5125(18) 1 d PDU A 2
H15' H 0.4460 0.1961 0.9137 0.082 Uiso 0.5125(18) 1 calc PR A 2
C16' C 0.5850(6) 0.1201(5) 0.8993(2) 0.0629(11) Uani 0.5125(18) 1 d PDU A 2
C17' C 0.5991(6) 0.3341(5) 0.8100(2) 0.0779(10) Uani 0.5125(18) 1 d PDU A 2
H17' H 0.6558 0.3315 0.7911 0.093 Uiso 0.5125(18) 1 calc PR A 2
C18' C 0.5206(6) 0.4079(5) 0.8089(3) 0.0858(11) Uani 0.5125(18) 1 d PDU A 2
H18' H 0.5261 0.4569 0.7904 0.103 Uiso 0.5125(18) 1 calc PR A 2
C19' C 0.4311(6) 0.4082(5) 0.8365(3) 0.0877(12) Uani 0.5125(18) 1 d PDU A 2
H19' H 0.3740 0.4551 0.8350 0.105 Uiso 0.5125(18) 1 calc PR A 2
C20' C 0.4276(6) 0.3427(5) 0.8644(3) 0.0814(11) Uani 0.5125(18) 1 d PDU A 2
H20' H 0.3708 0.3470 0.8831 0.098 Uiso 0.5125(18) 1 calc PR A 2
C21 C 1.1884(3) 0.2821(3) 0.76576(11) 0.0608(10) Uani 1 1 d . . .
C22 C 1.3041(4) 0.2809(4) 0.75855(17) 0.1024(17) Uani 1 1 d . . .
H22 H 1.3493 0.2342 0.7706 0.123 Uiso 1 1 calc R . .
C23 C 1.3550(5) 0.3467(5) 0.73405(19) 0.129(2) Uani 1 1 d . . .
H23 H 1.4338 0.3453 0.7304 0.155 Uiso 1 1 calc R . .
C24 C 1.2893(5) 0.4148(4) 0.71487(16) 0.1041(17) Uani 1 1 d . . .
H24 H 1.3230 0.4581 0.6976 0.125 Uiso 1 1 calc R . .
C25 C 1.1754(4) 0.4178(3) 0.72152(14) 0.0848(13) Uani 1 1 d . . .
H25 H 1.1300 0.4636 0.7090 0.102 Uiso 1 1 calc R . .
C26 C 1.1274(4) 0.3529(3) 0.74678(12) 0.0718(11) Uani 1 1 d . . .
H26 H 1.0491 0.3570 0.7514 0.086 Uiso 1 1 calc R . .
C27 C 1.2073(3) 0.0854(3) 0.80511(12) 0.0652(11) Uani 1 1 d . . .
C28 C 1.1714(4) 0.0043(3) 0.78535(14) 0.0854(14) Uani 1 1 d . . .
H28 H 1.1021 0.0063 0.7721 0.103 Uiso 1 1 calc R . .
C29 C 1.2351(6) -0.0799(4) 0.7846(2) 0.127(2) Uani 1 1 d . . .
H29 H 1.2072 -0.1344 0.7717 0.153 Uiso 1 1 calc R . .
C30 C 1.3401(5) -0.0838(5) 0.8029(3) 0.136(2) Uani 1 1 d . . .
H30 H 1.3840 -0.1401 0.8021 0.163 Uiso 1 1 calc R . .
C32 C 1.3133(4) 0.0796(4) 0.82324(15) 0.0889(15) Uani 1 1 d . . .
H32 H 1.3414 0.1333 0.8365 0.107 Uiso 1 1 calc R . .
C33 C 1.3777(4) -0.0047(4) 0.8218(2) 0.118(2) Uani 1 1 d . . .
H33 H 1.4483 -0.0067 0.8342 0.142 Uiso 1 1 calc R . .
C34 C 1.1399(2) 0.2685(2) 0.85145(7) 0.0739(12) Uani 1 1 d G . .
C35 C 1.1286(3) 0.3690(2) 0.85130(10) 0.0999(16) Uani 1 1 d G . .
H35A H 1.1165 0.4018 0.8281 0.120 Uiso 1 1 calc R . .
C36 C 1.1353(4) 0.4206(2) 0.88587(13) 0.153(3) Uani 1 1 d G . .
H36A H 1.1277 0.4879 0.8858 0.184 Uiso 1 1 calc R . .
C37 C 1.1533(4) 0.3717(4) 0.92058(10) 0.156(3) Uani 1 1 d G . .
H37A H 1.1577 0.4062 0.9437 0.188 Uiso 1 1 calc R . .
C38 C 1.1646(3) 0.2711(4) 0.92072(7) 0.122(2) Uani 1 1 d G . .
H38A H 1.1766 0.2383 0.9439 0.146 Uiso 1 1 calc R . .
C39 C 1.1579(3) 0.2195(2) 0.88616(9) 0.0935(15) Uani 1 1 d G . .
H39A H 1.1655 0.1522 0.8863 0.112 Uiso 1 1 calc R . .
Si2 Si 0.6055(2) -0.0149(3) 0.93583(8) 0.0714(9) Uani 0.4875(18) 1 d P A 1
C40 C 0.4766(4) -0.0045(6) 0.96835(17) 0.095(4) Uani 0.4875(18) 1 d PG A 1
C41 C 0.3680(5) 0.0013(7) 0.95203(18) 0.121(3) Uani 0.4875(18) 1 d PG A 1
H41A H 0.3598 0.0050 0.9253 0.145 Uiso 0.4875(18) 1 calc PR A 1
C42 C 0.2719(4) 0.0017(8) 0.9757(3) 0.151(4) Uani 0.4875(18) 1 d PG A 1
H42A H 0.1992 0.0056 0.9648 0.182 Uiso 0.4875(18) 1 calc PR A 1
C43 C 0.2842(6) -0.0038(9) 1.0157(2) 0.153(5) Uani 0.4875(18) 1 d PG A 1
H43A H 0.2198 -0.0035 1.0316 0.183 Uiso 0.4875(18) 1 calc PR A 1
C44 C 0.3927(7) -0.0096(9) 1.03206(17) 0.170(5) Uani 0.4875(18) 1 d PG A 1
H44A H 0.4010 -0.0132 1.0588 0.204 Uiso 0.4875(18) 1 calc PR A 1
C45 C 0.4889(5) -0.0099(8) 1.00837(18) 0.133(4) Uani 0.4875(18) 1 d PG A 1
H45A H 0.5615 -0.0138 1.0193 0.160 Uiso 0.4875(18) 1 calc PR A 1
Si2' Si 0.5895(3) 0.0367(3) 0.94167(9) 0.0794(10) Uani 0.5125(18) 1 d P A 2
C40' C 0.4580(2) 0.0607(3) 0.97180(9) 0.095(4) Uani 0.5125(18) 1 d PG A 2
C41' C 0.35629(19) 0.0170(3) 0.96035(10) 0.121(3) Uani 0.5125(18) 1 d PG A 2
H41B H 0.3543 -0.0212 0.9381 0.145 Uiso 0.5125(18) 1 calc PR A 2
C42' C 0.2575(2) 0.0304(4) 0.98212(12) 0.151(4) Uani 0.5125(18) 1 d PG A 2
H42B H 0.1894 0.0011 0.9745 0.182 Uiso 0.5125(18) 1 calc PR A 2
C43' C 0.2604(2) 0.0875(4) 1.01535(12) 0.153(5) Uani 0.5125(18) 1 d PG A 2
H43B H 0.1943 0.0964 1.0299 0.183 Uiso 0.5125(18) 1 calc PR A 2
C44' C 0.3621(3) 0.1312(4) 1.02680(11) 0.170(5) Uani 0.5125(18) 1 d PG A 2
H44B H 0.3641 0.1694 1.0490 0.204 Uiso 0.5125(18) 1 calc PR A 2
C45' C 0.4610(2) 0.1178(3) 1.00503(9) 0.133(4) Uani 0.5125(18) 1 d PG A 2
H45B H 0.5290 0.1471 1.0127 0.160 Uiso 0.5125(18) 1 calc PR A 2
C46 C 0.5971(2) -0.1382(2) 0.91181(9) 0.1086(18) Uani 0.4875(18) 1 d PGU A 1
C47 C 0.5620(3) -0.2132(2) 0.93608(12) 0.1158(18) Uani 0.4875(18) 1 d PGU A 1
H47A H 0.5410 -0.1998 0.9615 0.139 Uiso 0.4875(18) 1 calc PR A 1
C48 C 0.5583(3) -0.3081(2) 0.92232(15) 0.1173(18) Uani 0.4875(18) 1 d PGU A 1
H48A H 0.5348 -0.3582 0.9386 0.141 Uiso 0.4875(18) 1 calc PR A 1
C49 C 0.5898(4) -0.3280(3) 0.88429(15) 0.1165(18) Uani 0.4875(18) 1 d PGU A 1
H49A H 0.5873 -0.3915 0.8751 0.140 Uiso 0.4875(18) 1 calc PR A 1
C50 C 0.6249(3) -0.2531(3) 0.86002(13) 0.1115(18) Uani 0.4875(18) 1 d PGU A 1
H50A H 0.6459 -0.2665 0.8346 0.134 Uiso 0.4875(18) 1 calc PR A 1
C51 C 0.6286(3) -0.1582(3) 0.87378(10) 0.1094(19) Uani 0.4875(18) 1 d PGU A 1
H51A H 0.6521 -0.1081 0.8575 0.131 Uiso 0.4875(18) 1 calc PR A 1
C46' C 0.5901(2) -0.0971(2) 0.92947(9) 0.100(4) Uani 0.5125(18) 1 d PG A 2
C47' C 0.5901(2) -0.1619(2) 0.96039(10) 0.155(6) Uani 0.5125(18) 1 d PG A 2
H47B H 0.5864 -0.1387 0.9857 0.186 Uiso 0.5125(18) 1 calc PR A 2
C48' C 0.5957(3) -0.2613(2) 0.95351(13) 0.197(8) Uani 0.5125(18) 1 d PG A 2
H48B H 0.5957 -0.3046 0.9742 0.236 Uiso 0.5125(18) 1 calc PR A 2
C49' C 0.6012(3) -0.2960(2) 0.91571(14) 0.234(11) Uani 0.5125(18) 1 d PG A 2
H49B H 0.6049 -0.3625 0.9111 0.280 Uiso 0.5125(18) 1 calc PR A 2
C50' C 0.6012(3) -0.2312(3) 0.88479(12) 0.162(6) Uani 0.5125(18) 1 d PG A 2
H50B H 0.6048 -0.2544 0.8595 0.194 Uiso 0.5125(18) 1 calc PR A 2
C51' C 0.5956(3) -0.1318(3) 0.89167(9) 0.124(5) Uani 0.5125(18) 1 d PG A 2
H51B H 0.5955 -0.0884 0.8710 0.149 Uiso 0.5125(18) 1 calc PR A 2
C52 C 0.74089(19) -0.0035(3) 0.96475(7) 0.099(3) Uani 0.4875(18) 1 d PG A 1
C53 C 0.7700(2) 0.0831(3) 0.98297(8) 0.098(3) Uani 0.4875(18) 1 d PG A 1
H53A H 0.7202 0.1358 0.9820 0.118 Uiso 0.4875(18) 1 calc PR A 1
C54 C 0.8735(2) 0.0911(4) 1.00257(9) 0.161(4) Uani 0.4875(18) 1 d PG A 1
H54A H 0.8929 0.1490 1.0148 0.194 Uiso 0.4875(18) 1 calc PR A 1
C55 C 0.9479(2) 0.0123(4) 1.00396(9) 0.161(4) Uani 0.4875(18) 1 d PG A 1
H55A H 1.0171 0.0176 1.0171 0.194 Uiso 0.4875(18) 1 calc PR A 1
C56 C 0.9188(2) -0.0744(4) 0.98575(10) 0.139(5) Uani 0.4875(18) 1 d PG A 1
H56A H 0.9685 -0.1271 0.9867 0.167 Uiso 0.4875(18) 1 calc PR A 1
C57 C 0.8153(2) -0.0823(3) 0.96615(9) 0.101(4) Uani 0.4875(18) 1 d PG A 1
H57A H 0.7958 -0.1403 0.9540 0.121 Uiso 0.4875(18) 1 calc PR A 1
C52' C 0.7237(2) 0.0731(3) 0.96784(7) 0.098(3) Uani 0.5125(18) 1 d PG A 2
C53' C 0.7455(3) 0.1721(3) 0.97107(9) 0.105(4) Uani 0.5125(18) 1 d PG A 2
H53B H 0.6935 0.2169 0.9612 0.126 Uiso 0.5125(18) 1 calc PR A 2
C54' C 0.8451(3) 0.2041(3) 0.98905(10) 0.139(5) Uani 0.5125(18) 1 d PG A 2
H54B H 0.8597 0.2704 0.9912 0.167 Uiso 0.5125(18) 1 calc PR A 2
C55' C 0.9228(2) 0.1372(4) 1.00379(10) 0.161(4) Uani 0.5125(18) 1 d PG A 2
H55B H 0.9894 0.1586 1.0158 0.194 Uiso 0.5125(18) 1 calc PR A 2
C56' C 0.9010(2) 0.0382(4) 1.00056(9) 0.161(4) Uani 0.5125(18) 1 d PG A 2
H56B H 0.9530 -0.0066 1.0104 0.194 Uiso 0.5125(18) 1 calc PR A 2
C57' C 0.80143(19) 0.0061(3) 0.98259(8) 0.099(3) Uani 0.5125(18) 1 d PG A 2
H57B H 0.7868 -0.0601 0.9804 0.118 Uiso 0.5125(18) 1 calc PR A 2
C58 C 1.0118(5) -0.07634(14) 0.88150(6) 0.1034(17) Uani 0.4875(18) 1 d PDU A 1
C59 C 0.9329(7) -0.14042(19) 0.89925(8) 0.1166(18) Uani 0.4875(18) 1 d PDU A 1
H59 H 0.8542 -0.1303 0.8994 0.140 Uiso 0.4875(18) 1 calc PR A 1
C60 C 0.9905(10) -0.2282(4) 0.91826(12) 0.1224(17) Uani 0.4875(18) 1 d PDU A 1
H60 H 0.9487 -0.2761 0.9310 0.147 Uiso 0.4875(18) 1 calc PR A 1
C61 C 1.1092(11) -0.2323(4) 0.91543(11) 0.1222(15) Uani 0.4875(18) 1 d PDU A 1
C62 C 1.1714(5) -0.1758(3) 0.90001(9) 0.1097(13) Uani 1 1 d DU . .
H62 H 1.2502 -0.1853 0.8997 0.132 Uiso 0.4875(18) 1 calc PR A 1
H62' H 1.2462 -0.1755 0.9092 0.132 Uiso 0.5125(18) 1 calc PR A 2
C63 C 1.1217(5) -0.0948(3) 0.88240(9) 0.1004(12) Uani 1 1 d DU A .
H63 H 1.1704 -0.0506 0.8704 0.120 Uiso 0.4875(18) 1 calc PR A 1
H63' H 1.1687 -0.0431 0.8755 0.120 Uiso 0.5125(18) 1 calc PR A 2
C64 C 1.2749(13) -0.3283(6) 0.93294(19) 0.148(4) Uani 0.4875(18) 1 d PDU A 1
H64A H 1.3089 -0.2863 0.9519 0.222 Uiso 0.4875(18) 1 calc PR A 1
H64B H 1.3005 -0.3099 0.9075 0.222 Uiso 0.4875(18) 1 calc PR A 1
H64C H 1.2970 -0.3943 0.9381 0.222 Uiso 0.4875(18) 1 calc PR A 1
O4 O 1.1484(9) -0.3199(5) 0.93498(15) 0.137(2) Uani 0.4875(18) 1 d PDU A 1
C58' C 1.0111(2) -0.0882(5) 0.87504(10) 0.0772(18) Uani 0.5125(18) 1 d PDU A 2
C59' C 0.9502(4) -0.1678(6) 0.87465(12) 0.0952(17) Uani 0.5125(18) 1 d PDU A 2
H59' H 0.8762 -0.1660 0.8648 0.114 Uiso 0.5125(18) 1 calc PR A 2
C60' C 0.9933(6) -0.2546(7) 0.88864(14) 0.1090(17) Uani 0.5125(18) 1 d PDU A 2
H60' H 0.9478 -0.3100 0.8880 0.131 Uiso 0.5125(18) 1 calc PR A 2
C61' C 1.0985(7) -0.2604(8) 0.90301(13) 0.1164(18) Uani 0.5125(18) 1 d PDU A 2
C64' C 1.2441(12) -0.3649(11) 0.9322(3) 0.143(4) Uani 0.5125(18) 1 d PDU A 2
H64D H 1.2635 -0.3101 0.9481 0.215 Uiso 0.5125(18) 1 calc PR A 2
H64E H 1.2988 -0.3708 0.9115 0.215 Uiso 0.5125(18) 1 calc PR A 2
H64F H 1.2450 -0.4230 0.9476 0.215 Uiso 0.5125(18) 1 calc PR A 2
O4' O 1.1290(8) -0.3508(6) 0.91567(16) 0.131(2) Uani 0.5125(18) 1 d PDU A 2
O1 O 0.9117(2) 0.17380(19) 0.85776(7) 0.0646(7) Uani 1 1 d . . .
O2 O 0.7683(2) 0.0409(2) 0.87132(8) 0.0692(7) Uani 1 1 d . A .
O3 O 0.9676(2) 0.0016(2) 0.85975(8) 0.0827(9) Uani 1 1 d . . .
P1 P 0.89709(9) 0.07998(9) 0.88545(3) 0.0720(3) Uani 1 1 d . A .
Si1 Si 1.12587(8) 0.20204(7) 0.80400(3) 0.0558(3) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O1 C1 C6 116.5(3) . .
O1 C1 C2 118.6(3) . .
C6 C1 C2 124.9(3) . .
C3 C2 C1 115.9(3) . .
C3 C2 Si1 120.1(3) . .
C1 C2 Si1 123.9(3) . .
C2 C3 C4 123.0(3) . .
C7 C4 C3 120.7(4) . .
C7 C4 C5 120.6(4) . .
C3 C4 C5 118.6(3) . .
C10 C5 C6 123.6(4) . .
C10 C5 C4 117.0(4) . .
C6 C5 C4 119.3(3) . .
C1 C6 C5 117.9(3) . .
C1 C6 C12 119.3(4) . .
C5 C6 C12 122.7(4) . .
C1 C6 C12' 121.6(5) . .
C5 C6 C12' 120.3(4) . .
C12 C6 C12' 6.5(3) . .
C8 C7 C4 120.2(4) . .
C7 C8 C9 120.4(4) . .
C10 C9 C8 120.2(4) . .
C9 C10 C5 121.7(4) . .
C12 C11 C16 133.8(5) . .
C12 C11 O2 117.1(4) . .
C16 C11 O2 108.9(4) . .
C12 C11 C12' 3.9(4) . .
C16 C11 C12' 130.3(5) . .
O2 C11 C12' 120.7(4) . .
C12 C11 C16' 117.2(4) . .
C16 C11 C16' 17.1(3) . .
O2 C11 C16' 125.7(4) . .
C12' C11 C16' 113.6(4) . .
C11 C12 C13 113.7(5) . .
C11 C12 C6 124.1(4) . .
C13 C12 C6 121.8(5) . .
C17 C13 C14 118.9(4) . .
C17 C13 C12 122.1(5) . .
C14 C13 C12 118.4(5) . .
C13 C14 C15 118.8(4) . .
C13 C14 C20 117.5(5) . .
C15 C14 C20 123.6(5) . .
C16 C15 C14 123.9(5) . .
C11 C16 C15 109.8(5) . .
C11 C16 Si2 128.0(4) . .
C15 C16 Si2 122.2(5) . .
C18 C17 C13 122.0(6) . .
C17 C18 C19 118.1(6) . .
C20 C19 C18 121.2(6) . .
C19 C20 C14 122.0(6) . .
C13' C12' C11 124.5(5) . .
C13' C12' C6 121.5(5) . .
C11 C12' C6 114.0(4) . .
C17' C13' C14' 118.7(5) . .
C17' C13' C12' 122.8(5) . .
C14' C13' C12' 118.5(5) . .
C13' C14' C15' 119.0(5) . .
C13' C14' C20' 118.2(5) . .
C15' C14' C20' 122.9(5) . .
C16' C15' C14' 124.0(5) . .
C15' C16' C11 120.3(5) . .
C15' C16' Si2' 122.8(5) . .
C11 C16' Si2' 116.7(4) . .
C18' C17' C13' 121.7(6) . .
C17' C18' C19' 118.7(6) . .
C20' C19' C18' 120.8(6) . .
C19' C20' C14' 121.8(6) . .
C26 C21 C22 115.6(4) . .
C26 C21 Si1 123.5(3) . .
C22 C21 Si1 120.4(3) . .
C23 C22 C21 121.9(5) . .
C22 C23 C24 120.1(5) . .
C25 C24 C23 119.1(5) . .
C24 C25 C26 119.5(5) . .
C25 C26 C21 123.6(4) . .
C28 C27 C32 116.8(4) . .
C28 C27 Si1 122.1(3) . .
C32 C27 Si1 120.8(3) . .
C27 C28 C29 121.8(5) . .
C28 C29 C30 120.3(6) . .
C33 C30 C29 118.8(5) . .
C33 C32 C27 121.1(5) . .
C30 C33 C32 121.2(6) . .
C35 C34 C39 120.0 . .
C35 C34 Si1 118.17(17) . .
C39 C34 Si1 121.81(17) . .
C34 C35 C36 120.0 . .
C37 C36 C35 120.0 . .
C36 C37 C38 120.0 . .
C39 C38 C37 120.0 . .
C38 C39 C34 120.0 . .
C52 Si2 C40 110.6(2) . .
C52 Si2 C46 110.6(2) . .
C40 Si2 C46 106.8(3) . .
C52 Si2 C16 106.1(3) . .
C40 Si2 C16 108.7(3) . .
C46 Si2 C16 114.2(3) . .
C41 C40 C45 120.0 . .
C41 C40 Si2 119.5(3) . .
C45 C40 Si2 120.3(3) . .
C40 C41 C42 120.0 . .
C41 C42 C43 120.0 . .
C44 C43 C42 120.0 . .
C45 C44 C43 120.0 . .
C44 C45 C40 120.0 . .
C16' Si2' C52' 103.7(3) . .
C16' Si2' C40' 107.6(3) . .
C52' Si2' C40' 111.7(2) . .
C16' Si2' C46' 115.2(3) . .
C52' Si2' C46' 111.4(2) . .
C40' Si2' C46' 107.3(2) . .
C41' C40' C45' 120.0 . .
C41' C40' Si2' 117.70(14) . .
C45' C40' Si2' 122.28(14) . .
C42' C41' C40' 120.0 . .
C41' C42' C43' 120.0 . .
C44' C43' C42' 120.0 . .
C45' C44' C43' 120.0 . .
C44' C45' C40' 120.0 . .
C47 C46 C51 120.0 . .
C47 C46 Si2 114.63(11) . .
C51 C46 Si2 125.27(11) . .
C46 C47 C48 120.0 . .
C49 C48 C47 120.0 . .
C48 C49 C50 120.0 . .
C49 C50 C51 120.0 . .
C50 C51 C46 120.0 . .
C47' C46' C51' 120.0 . .
C47' C46' Si2' 116.99(12) . .
C51' C46' Si2' 122.95(12) . .
C46' C47' C48' 120.0 . .
C47' C48' C49' 120.0 . .
C50' C49' C48' 120.0 . .
C51' C50' C49' 120.0 . .
C50' C51' C46' 120.0 . .
C53 C52 C57 120.0 . .
C53 C52 Si2 121.21(14) . .
C57 C52 Si2 118.71(14) . .
C54 C53 C52 120.0 . .
C55 C54 C53 120.0 . .
C56 C55 C54 120.0 . .
C57 C56 C55 120.0 . .
C56 C57 C52 120.0 . .
C53' C52' C57' 120.0 . .
C53' C52' Si2' 116.94(14) . .
C57' C52' Si2' 123.03(15) . .
C54' C53' C52' 120.0 . .
C53' C54' C55' 120.0 . .
C56' C55' C54' 120.0 . .
C55' C56' C57' 120.0 . .
C56' C57' C52' 120.0 . .
C63 C58 O3 121.4(4) . .
C63 C58 C59 120.5(4) . .
O3 C58 C59 117.8(5) . .
C58 C59 C60 113.0(7) . .
C61 C60 C59 116.1(6) . .
C62 C61 C60 127.9(7) . .
C62 C61 O4 123.8(11) . .
C60 C61 O4 108.4(7) . .
C61 C62 C63 117.5(7) . .
C61 C62 C61' 23.4(2) . .
C63 C62 C61' 115.4(5) . .
C58 C63 C58' 12.0(2) . .
C58 C63 C62 125.0(4) . .
C58' C63 C62 123.1(5) . .
C61 O4 C64 110.9(8) . .
C59' C58' C63 118.5(6) . .
C59' C58' O3 121.6(4) . .
C63 C58' O3 118.5(5) . .
C58' C59' C60' 121.4(5) . .
C61' C60' C59' 121.3(9) . .
C60' C61' O4' 114.6(9) . .
C60' C61' C62 118.1(9) . .
O4' C61' C62 127.0(7) . .
C61' O4' C64' 118.8(9) . .
C1 O1 P1 123.3(2) . .
C11 O2 P1 116.1(2) . .
C58 O3 C58' 11.09(19) . .
C58 O3 P1 113.7(2) . .
C58' O3 P1 123.5(2) . .
O1 P1 O3 98.90(14) . .
O1 P1 O2 100.36(14) . .
O3 P1 O2 94.82(16) . .
C27 Si1 C21 108.79(17) . .
C27 Si1 C34 110.81(17) . .
C21 Si1 C34 107.08(16) . .
C27 Si1 C2 110.40(17) . .
C21 Si1 C2 108.10(17) . .
C34 Si1 C2 111.54(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.389(4) .
C1 C6 1.391(5) .
C1 C2 1.398(5) .
C2 C3 1.386(5) .
C2 Si1 1.888(4) .
C3 C4 1.423(5) .
C4 C7 1.411(6) .
C4 C5 1.426(5) .
C5 C10 1.412(5) .
C5 C6 1.424(5) .
C6 C12 1.482(7) .
C6 C12' 1.491(7) .
C7 C8 1.353(6) .
C8 C9 1.416(7) .
C9 C10 1.364(6) .
C11 C12 1.304(8) .
C11 C16 1.377(8) .
C11 O2 1.409(5) .
C11 C12' 1.444(8) .
C11 C16' 1.503(8) .
C12 C13 1.441(6) .
C13 C17 1.393(7) .
C13 C14 1.410(6) .
C14 C15 1.414(7) .
C14 C20 1.422(7) .
C15 C16 1.381(7) .
C16 Si2 1.927(7) .
C17 C18 1.368(7) .
C18 C19 1.415(9) .
C19 C20 1.319(9) .
C12' C13' 1.440(6) .
C13' C17' 1.395(7) .
C13' C14' 1.409(6) .
C14' C15' 1.414(7) .
C14' C20' 1.420(7) .
C15' C16' 1.381(7) .
C16' Si2' 1.861(8) .
C17' C18' 1.369(7) .
C18' C19' 1.414(9) .
C19' C20' 1.318(9) .
C21 C26 1.374(6) .
C21 C22 1.375(6) .
C21 Si1 1.868(4) .
C22 C23 1.373(7) .
C23 C24 1.380(7) .
C24 C25 1.352(7) .
C25 C26 1.367(6) .
C27 C28 1.373(6) .
C27 C32 1.390(6) .
C27 Si1 1.867(4) .
C28 C29 1.377(7) .
C29 C30 1.382(9) .
C30 C33 1.342(9) .
C32 C33 1.384(7) .
C34 C35 1.3900 .
C34 C39 1.3900 .
C34 Si1 1.882(3) .
C35 C36 1.3900 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C38 C39 1.3900 .
Si2 C52 1.878(4) .
Si2 C40 1.884(6) .
Si2 C46 1.890(5) .
C40 C41 1.3900 .
C40 C45 1.3900 .
C41 C42 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
Si2' C52' 1.878(4) .
Si2' C40' 1.884(4) .
Si2' C46' 1.888(5) .
C40' C41' 1.3900 .
C40' C45' 1.3900 .
C41' C42' 1.3900 .
C42' C43' 1.3900 .
C43' C44' 1.3900 .
C44' C45' 1.3900 .
C46 C47 1.3900 .
C46 C51 1.3900 .
C47 C48 1.3900 .
C48 C49 1.3900 .
C49 C50 1.3900 .
C50 C51 1.3900 .
C46' C47' 1.3900 .
C46' C51' 1.3900 .
C47' C48' 1.3900 .
C48' C49' 1.3900 .
C49' C50' 1.3900 .
C50' C51' 1.3900 .
C52 C53 1.3900 .
C52 C57 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C56 C57 1.3900 .
C52' C53' 1.3900 .
C52' C57' 1.3900 .
C53' C54' 1.3900 .
C54' C55' 1.3900 .
C55' C56' 1.3900 .
C56' C57' 1.3900 .
C58 C63 1.310(8) .
C58 O3 1.406(4) .
C58 C59 1.415(7) .
C59 C60 1.531(8) .
C60 C61 1.391(17) .
C61 C62 1.190(10) .
C61 O4 1.455(10) .
C62 C63 1.396(6) .
C62 C61' 1.445(11) .
C63 C58' 1.321(6) .
C64 O4 1.484(18) .
C58' C59' 1.306(9) .
C58' O3 1.435(7) .
C59' C60' 1.384(12) .
C60' C61' 1.327(11) .
C61' O4' 1.366(13) .
C64' O4' 1.473(16) .
O1 P1 1.615(3) .
O2 P1 1.671(3) .
O3 P1 1.621(3) .
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
O1 C1 C2 C3 176.4(3) . . . .
C6 C1 C2 C3 -5.7(6) . . . .
O1 C1 C2 Si1 -8.1(5) . . . .
C6 C1 C2 Si1 169.9(3) . . . .
C1 C2 C3 C4 0.2(5) . . . .
Si1 C2 C3 C4 -175.5(3) . . . .
C2 C3 C4 C7 -177.7(4) . . . .
C2 C3 C4 C5 4.4(6) . . . .
C7 C4 C5 C10 1.4(6) . . . .
C3 C4 C5 C10 179.3(3) . . . .
C7 C4 C5 C6 178.1(4) . . . .
C3 C4 C5 C6 -3.9(5) . . . .
O1 C1 C6 C5 -175.9(3) . . . .
C2 C1 C6 C5 6.0(6) . . . .
O1 C1 C6 C12 2.6(5) . . . .
C2 C1 C6 C12 -175.5(4) . . . .
O1 C1 C6 C12' 9.6(6) . . . .
C2 C1 C6 C12' -168.4(4) . . . .
C10 C5 C6 C1 175.6(4) . . . .
C4 C5 C6 C1 -0.9(5) . . . .
C10 C5 C6 C12 -2.8(6) . . . .
C4 C5 C6 C12 -179.4(4) . . . .
C10 C5 C6 C12' -9.9(6) . . . .
C4 C5 C6 C12' 173.6(4) . . . .
C3 C4 C7 C8 -178.5(4) . . . .
C5 C4 C7 C8 -0.6(7) . . . .
C4 C7 C8 C9 -0.6(7) . . . .
C7 C8 C9 C10 1.0(7) . . . .
C8 C9 C10 C5 -0.2(7) . . . .
C6 C5 C10 C9 -177.6(4) . . . .
C4 C5 C10 C9 -1.0(6) . . . .
C16 C11 C12 C13 15.3(12) . . . .
O2 C11 C12 C13 -170.3(5) . . . .
C12' C11 C12 C13 -15(9) . . . .
C16' C11 C12 C13 10.3(9) . . . .
C16 C11 C12 C6 -171.7(7) . . . .
O2 C11 C12 C6 2.7(10) . . . .
C12' C11 C12 C6 158(10) . . . .
C16' C11 C12 C6 -176.8(6) . . . .
C1 C6 C12 C11 -55.5(9) . . . .
C5 C6 C12 C11 122.9(7) . . . .
C12' C6 C12 C11 -167(6) . . . .
C1 C6 C12 C13 116.9(7) . . . .
C5 C6 C12 C13 -64.7(9) . . . .
C12' C6 C12 C13 5(5) . . . .
C11 C12 C13 C17 165.4(7) . . . .
C6 C12 C13 C17 -7.7(12) . . . .
C11 C12 C13 C14 -6.0(10) . . . .
C6 C12 C13 C14 -179.1(6) . . . .
C17 C13 C14 C15 -175.3(7) . . . .
C12 C13 C14 C15 -3.6(11) . . . .
C17 C13 C14 C20 4.6(11) . . . .
C12 C13 C14 C20 176.3(7) . . . .
C13 C14 C15 C16 7.6(12) . . . .
C20 C14 C15 C16 -172.3(8) . . . .
C12 C11 C16 C15 -11.6(12) . . . .
O2 C11 C16 C15 173.7(6) . . . .
C12' C11 C16 C15 -9.0(11) . . . .
C16' C11 C16 C15 3.8(17) . . . .
C12 C11 C16 Si2 170.2(7) . . . .
O2 C11 C16 Si2 -4.5(8) . . . .
C12' C11 C16 Si2 172.8(6) . . . .
C16' C11 C16 Si2 -174(3) . . . .
C14 C15 C16 C11 -1.3(11) . . . .
C14 C15 C16 Si2 177.0(6) . . . .
C14 C13 C17 C18 -5.6(12) . . . .
C12 C13 C17 C18 -177.0(8) . . . .
C13 C17 C18 C19 1.9(12) . . . .
C17 C18 C19 C20 2.9(13) . . . .
C18 C19 C20 C14 -3.8(13) . . . .
C13 C14 C20 C19 0.0(12) . . . .
C15 C14 C20 C19 179.9(8) . . . .
C12 C11 C12' C13' 159(10) . . . .
C16 C11 C12' C13' 7.2(12) . . . .
O2 C11 C12' C13' -175.8(7) . . . .
C16' C11 C12' C13' 3.1(10) . . . .
C12 C11 C12' C6 -20(9) . . . .
C16 C11 C12' C6 -171.2(6) . . . .
O2 C11 C12' C6 5.8(8) . . . .
C16' C11 C12' C6 -175.3(6) . . . .
C1 C6 C12' C13' 120.2(7) . . . .
C5 C6 C12' C13' -54.1(9) . . . .
C12 C6 C12' C13' -168(6) . . . .
C1 C6 C12' C11 -61.4(8) . . . .
C5 C6 C12' C11 124.3(6) . . . .
C12 C6 C12' C11 10(5) . . . .
C11 C12' C13' C17' 177.6(8) . . . .
C6 C12' C13' C17' -4.1(13) . . . .
C11 C12' C13' C14' -3.9(12) . . . .
C6 C12' C13' C14' 174.4(7) . . . .
C17' C13' C14' C15' -179.8(8) . . . .
C12' C13' C14' C15' 1.7(12) . . . .
C17' C13' C14' C20' -1.0(12) . . . .
C12' C13' C14' C20' -179.5(8) . . . .
C13' C14' C15' C16' 1.0(12) . . . .
C20' C14' C15' C16' -177.7(8) . . . .
C14' C15' C16' C11 -1.7(13) . . . .
C14' C15' C16' Si2' 171.7(7) . . . .
C12 C11 C16' C15' -2.1(10) . . . .
C16 C11 C16' C15' -170(3) . . . .
O2 C11 C16' C15' 178.5(6) . . . .
C12' C11 C16' C15' -0.3(10) . . . .
C12 C11 C16' Si2' -175.9(6) . . . .
C16 C11 C16' Si2' 16.5(17) . . . .
O2 C11 C16' Si2' 4.8(8) . . . .
C12' C11 C16' Si2' -174.1(5) . . . .
C14' C13' C17' C18' 1.7(13) . . . .
C12' C13' C17' C18' -179.9(9) . . . .
C13' C17' C18' C19' -3.4(13) . . . .
C17' C18' C19' C20' 4.7(14) . . . .
C18' C19' C20' C14' -4.2(14) . . . .
C13' C14' C20' C19' 2.3(13) . . . .
C15' C14' C20' C19' -178.9(9) . . . .
C26 C21 C22 C23 0.2(8) . . . .
Si1 C21 C22 C23 -172.1(5) . . . .
C21 C22 C23 C24 -2.0(10) . . . .
C22 C23 C24 C25 2.1(10) . . . .
C23 C24 C25 C26 -0.5(8) . . . .
C24 C25 C26 C21 -1.3(7) . . . .
C22 C21 C26 C25 1.4(7) . . . .
Si1 C21 C26 C25 173.5(4) . . . .
C32 C27 C28 C29 2.3(7) . . . .
Si1 C27 C28 C29 176.5(4) . . . .
C27 C28 C29 C30 -2.3(9) . . . .
C28 C29 C30 C33 1.1(10) . . . .
C28 C27 C32 C33 -1.2(7) . . . .
Si1 C27 C32 C33 -175.4(4) . . . .
C29 C30 C33 C32 0.0(10) . . . .
C27 C32 C33 C30 0.0(9) . . . .
C39 C34 C35 C36 0.0 . . . .
Si1 C34 C35 C36 178.25(19) . . . .
C34 C35 C36 C37 0.0 . . . .
C35 C36 C37 C38 0.0 . . . .
C36 C37 C38 C39 0.0 . . . .
C37 C38 C39 C34 0.0 . . . .
C35 C34 C39 C38 0.0 . . . .
Si1 C34 C39 C38 -178.19(19) . . . .
C11 C16 Si2 C52 64.0(8) . . . .
C15 C16 Si2 C52 -114.0(7) . . . .
C11 C16 Si2 C40 -177.1(7) . . . .
C15 C16 Si2 C40 4.9(8) . . . .
C11 C16 Si2 C46 -58.0(8) . . . .
C15 C16 Si2 C46 123.9(7) . . . .
C52 Si2 C40 C41 171.9(4) . . . .
C46 Si2 C40 C41 -67.8(5) . . . .
C16 Si2 C40 C41 55.8(6) . . . .
C52 Si2 C40 C45 -13.0(6) . . . .
C46 Si2 C40 C45 107.4(5) . . . .
C16 Si2 C40 C45 -129.0(6) . . . .
C45 C40 C41 C42 0.0 . . . .
Si2 C40 C41 C42 175.2(6) . . . .
C40 C41 C42 C43 0.0 . . . .
C41 C42 C43 C44 0.0 . . . .
C42 C43 C44 C45 0.0 . . . .
C43 C44 C45 C40 0.0 . . . .
C41 C40 C45 C44 0.0 . . . .
Si2 C40 C45 C44 -175.1(6) . . . .
C15' C16' Si2' C52' -110.1(7) . . . .
C11 C16' Si2' C52' 63.5(6) . . . .
C15' C16' Si2' C40' 8.3(8) . . . .
C11 C16' Si2' C40' -178.1(5) . . . .
C15' C16' Si2' C46' 127.9(7) . . . .
C11 C16' Si2' C46' -58.5(6) . . . .
C16' Si2' C40' C41' 81.7(3) . . . .
C52' Si2' C40' C41' -165.08(14) . . . .
C46' Si2' C40' C41' -42.8(2) . . . .
C16' Si2' C40' C45' -99.9(3) . . . .
C52' Si2' C40' C45' 13.3(3) . . . .
C46' Si2' C40' C45' 135.52(13) . . . .
C45' C40' C41' C42' 0.0 . . . .
Si2' C40' C41' C42' 178.37(15) . . . .
C40' C41' C42' C43' 0.0 . . . .
C41' C42' C43' C44' 0.0 . . . .
C42' C43' C44' C45' 0.0 . . . .
C43' C44' C45' C40' 0.0 . . . .
C41' C40' C45' C44' 0.0 . . . .
Si2' C40' C45' C44' -178.29(16) . . . .
C52 Si2 C46 C47 79.46(17) . . . .
C40 Si2 C46 C47 -40.9(3) . . . .
C16 Si2 C46 C47 -161.0(2) . . . .
C52 Si2 C46 C51 -96.94(17) . . . .
C40 Si2 C46 C51 142.7(2) . . . .
C16 Si2 C46 C51 22.6(3) . . . .
C51 C46 C47 C48 0.0 . . . .
Si2 C46 C47 C48 -176.61(12) . . . .
C46 C47 C48 C49 0.0 . . . .
C47 C48 C49 C50 0.0 . . . .
C48 C49 C50 C51 0.0 . . . .
C49 C50 C51 C46 0.0 . . . .
C47 C46 C51 C50 0.0 . . . .
Si2 C46 C51 C50 176.22(14) . . . .
C16' Si2' C46' C47' -178.2(3) . . . .
C52' Si2' C46' C47' 64.0(2) . . . .
C40' Si2' C46' C47' -58.5(2) . . . .
C16' Si2' C46' C51' 4.8(3) . . . .
C52' Si2' C46' C51' -113.03(16) . . . .
C40' Si2' C46' C51' 124.52(14) . . . .
C51' C46' C47' C48' 0.0 . . . .
Si2' C46' C47' C48' -177.12(13) . . . .
C46' C47' C48' C49' 0.0 . . . .
C47' C48' C49' C50' 0.0 . . . .
C48' C49' C50' C51' 0.0 . . . .
C49' C50' C51' C46' 0.0 . . . .
C47' C46' C51' C50' 0.0 . . . .
Si2' C46' C51' C50' 176.94(14) . . . .
C40 Si2 C52 C53 -66.4(3) . . . .
C46 Si2 C52 C53 175.62(9) . . . .
C16 Si2 C52 C53 51.3(3) . . . .
C40 Si2 C52 C57 116.8(3) . . . .
C46 Si2 C52 C57 -1.2(2) . . . .
C16 Si2 C52 C57 -125.5(3) . . . .
C57 C52 C53 C54 0.0 . . . .
Si2 C52 C53 C54 -176.78(13) . . . .
C52 C53 C54 C55 0.0 . . . .
C53 C54 C55 C56 0.0 . . . .
C54 C55 C56 C57 0.0 . . . .
C55 C56 C57 C52 0.0 . . . .
C53 C52 C57 C56 0.0 . . . .
Si2 C52 C57 C56 176.86(13) . . . .
C16' Si2' C52' C53' 42.0(3) . . . .
C40' Si2' C52' C53' -73.6(2) . . . .
C46' Si2' C52' C53' 166.50(12) . . . .
C16' Si2' C52' C57' -136.0(3) . . . .
C40' Si2' C52' C57' 108.4(2) . . . .
C46' Si2' C52' C57' -11.5(3) . . . .
C57' C52' C53' C54' 0.0 . . . .
Si2' C52' C53' C54' -178.04(14) . . . .
C52' C53' C54' C55' 0.0 . . . .
C53' C54' C55' C56' 0.0 . . . .
C54' C55' C56' C57' 0.0 . . . .
C55' C56' C57' C52' 0.0 . . . .
C53' C52' C57' C56' 0.0 . . . .
Si2' C52' C57' C56' 177.92(15) . . . .
C63 C58 C59 C60 -0.03(5) . . . .
O3 C58 C59 C60 173.6(2) . . . .
C58 C59 C60 C61 -0.01(5) . . . .
C59 C60 C61 C62 -0.01(14) . . . .
C59 C60 C61 O4 179.99(6) . . . .
C60 C61 C62 C63 0.06(17) . . . .
O4 C61 C62 C63 -179.94(10) . . . .
C60 C61 C62 C61' -90.7(16) . . . .
O4 C61 C62 C61' 89.3(16) . . . .
O3 C58 C63 C58' -88.2(13) . . . .
C59 C58 C63 C58' 85.3(13) . . . .
O3 C58 C63 C62 -173.4(2) . . . .
C59 C58 C63 C62 0.08(12) . . . .
C61 C62 C63 C58 -0.10(16) . . . .
C61' C62 C63 C58 26.0(3) . . . .
C61 C62 C63 C58' -14.5(3) . . . .
C61' C62 C63 C58' 11.6(4) . . . .
C62 C61 O4 C64 0.01(16) . . . .
C60 C61 O4 C64 -179.99(8) . . . .
C58 C63 C58' C59' -121.2(14) . . . .
C62 C63 C58' C59' -18.3(5) . . . .
C58 C63 C58' O3 72.1(14) . . . .
C62 C63 C58' O3 174.9(2) . . . .
C63 C58' C59' C60' 12.2(4) . . . .
O3 C58' C59' C60' 178.6(3) . . . .
C58' C59' C60' C61' 0.00(7) . . . .
C59' C60' C61' O4' -179.99(8) . . . .
C59' C60' C61' C62 -6.3(4) . . . .
C61 C62 C61' C60' 101.9(18) . . . .
C63 C62 C61' C60' 0.9(5) . . . .
C61 C62 C61' O4' -85.3(17) . . . .
C63 C62 C61' O4' 173.6(2) . . . .
C60' C61' O4' C64' -179.98(11) . . . .
C62 C61' O4' C64' 7.0(4) . . . .
C6 C1 O1 P1 71.5(4) . . . .
C2 C1 O1 P1 -110.3(3) . . . .
C12 C11 O2 P1 75.2(6) . . . .
C16 C11 O2 P1 -109.1(5) . . . .
C12' C11 O2 P1 73.3(5) . . . .
C16' C11 O2 P1 -105.4(5) . . . .
C63 C58 O3 C58' 85.7(14) . . . .
C59 C58 O3 C58' -87.9(14) . . . .
C63 C58 O3 P1 -121.3(2) . . . .
C59 C58 O3 P1 65.1(3) . . . .
C59' C58' O3 C58 119.6(15) . . . .
C63 C58' O3 C58 -74.0(15) . . . .
C59' C58' O3 P1 89.8(4) . . . .
C63 C58' O3 P1 -103.9(3) . . . .
C1 O1 P1 O3 53.3(3) . . . .
C1 O1 P1 O2 -43.3(3) . . . .
C58 O3 P1 O1 155.6(3) . . . .
C58' O3 P1 O1 161.6(3) . . . .
C58 O3 P1 O2 -103.1(3) . . . .
C58' O3 P1 O2 -97.1(3) . . . .
C11 O2 P1 O1 -50.3(3) . . . .
C11 O2 P1 O3 -150.3(3) . . . .
C28 C27 Si1 C21 -95.5(4) . . . .
C32 C27 Si1 C21 78.5(4) . . . .
C28 C27 Si1 C34 147.0(3) . . . .
C32 C27 Si1 C34 -39.0(4) . . . .
C28 C27 Si1 C2 23.0(4) . . . .
C32 C27 Si1 C2 -163.1(3) . . . .
C26 C21 Si1 C27 153.5(3) . . . .
C22 C21 Si1 C27 -34.8(4) . . . .
C26 C21 Si1 C34 -86.6(4) . . . .
C22 C21 Si1 C34 85.0(4) . . . .
C26 C21 Si1 C2 33.6(4) . . . .
C22 C21 Si1 C2 -154.7(4) . . . .
C35 C34 Si1 C27 153.41(19) . . . .
C39 C34 Si1 C27 -28.4(2) . . . .
C35 C34 Si1 C21 34.9(2) . . . .
C39 C34 Si1 C21 -146.88(19) . . . .
C35 C34 Si1 C2 -83.2(2) . . . .
C39 C34 Si1 C2 95.0(2) . . . .
C3 C2 Si1 C27 -85.5(3) . . . .
C1 C2 Si1 C27 99.1(3) . . . .
C3 C2 Si1 C21 33.4(4) . . . .
C1 C2 Si1 C21 -142.0(3) . . . .
C3 C2 Si1 C34 150.9(3) . . . .
C1 C2 Si1 C34 -24.5(4) . . . .
