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#$Date: 2024-10-12 01:14:17 +0300 (Sat, 12 Oct 2024) $
#$Revision: 295440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572869.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_1572869
loop_
_publ_author_name
'Hendi, Zohreh'
'Pradhan, Renuka'
'Rachuy, Katharina'
'Mahmoudi, Soheil'
'Pandey, Madhusudan Kumar'
'Kushvaha, Saroj Kumar'
'Herbst-Irmer, Regine'
'Lourderaj, Upakarasamy'
'Stalke, Dietmar'
'Roesky, Herbert W.'
_publ_section_title
;
 Phosphasilene Mediated CO Activation and Deoxygenative Homo Coupling of
 CO Molecules in Reactions with Metal Carbonyls
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC05491A
_journal_year                    2024
_chemical_formula_moiety         'C60 H90 N2 O5 P2 Si2 W, 5(C6 H6)'
_chemical_formula_sum            'C90 H120 N2 O5 P2 Si2 W'
_chemical_formula_weight         1611.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.772(2)
_cell_length_b                   18.812(2)
_cell_length_c                   31.181(4)
_cell_measurement_reflns_used    9460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3435
_cell_measurement_theta_min      2.186
_cell_volume                     8664.9(19)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'Bruker Photon III C7 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            205991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         1.264
_diffrn_source                   'Incoatec Microsource'
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 9255 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0057(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         21441
_refine_ls_number_restraints     5608
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0247P)²+1.9356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0504
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                20928
_reflns_number_total             21441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05491a2.cif
_cod_data_source_block           4
_cod_database_code               1572869
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.30459(2) 0.33630(2) 0.75778(2) 0.01274(3) Uani 1 1 d . . . . .
P2 P 0.47692(4) 0.34462(4) 0.66958(2) 0.01555(14) Uani 1 1 d . . . . .
C7 C 0.38099(15) 0.33959(17) 0.63004(8) 0.0148(5) Uani 1 1 d . . . . .
C8 C 0.33764(19) 0.40244(15) 0.61444(9) 0.0153(5) Uani 1 1 d . . . . .
C9 C 0.25740(19) 0.39494(16) 0.59088(9) 0.0190(6) Uani 1 1 d D . . . .
H9 H 0.226658 0.436765 0.581957 0.023 Uiso 1 1 calc R U . . .
C10 C 0.22054(17) 0.32955(17) 0.57990(8) 0.0193(5) Uani 1 1 d D . . . .
C11 C 0.27080(19) 0.27012(16) 0.59017(9) 0.0197(6) Uani 1 1 d D . . . .
H11 H 0.249529 0.225078 0.580782 0.024 Uiso 1 1 calc R U . . .
C12 C 0.35135(19) 0.27263(15) 0.61366(9) 0.0164(5) Uani 1 1 d . . . . .
C13 C 0.3769(2) 0.47816(16) 0.61947(10) 0.0192(6) Uani 1 1 d . . . . .
C14 C 0.4760(2) 0.47984(17) 0.60471(11) 0.0280(7) Uani 1 1 d . . . . .
H14A H 0.499587 0.528352 0.607288 0.042 Uiso 1 1 calc R U . . .
H14B H 0.479753 0.464452 0.574737 0.042 Uiso 1 1 calc R U . . .
H14C H 0.512015 0.447792 0.622690 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3674(2) 0.50512(17) 0.66586(10) 0.0277(7) Uani 1 1 d . . . . .
H15A H 0.394344 0.552551 0.668227 0.041 Uiso 1 1 calc R U . . .
H15B H 0.398582 0.472433 0.685365 0.041 Uiso 1 1 calc R U . . .
H15C H 0.303108 0.507532 0.673537 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3269(2) 0.53247(16) 0.59100(10) 0.0275(7) Uani 1 1 d . . . . .
H16A H 0.356492 0.578918 0.593369 0.041 Uiso 1 1 calc R U . . .
H16B H 0.263810 0.536458 0.600442 0.041 Uiso 1 1 calc R U . . .
H16C H 0.328544 0.516537 0.561082 0.041 Uiso 1 1 calc R U . . .
C17A C 0.1315(4) 0.3239(4) 0.5542(2) 0.0220(13) Uani 0.729(12) 1 d D U P A 1
C18A C 0.0564(4) 0.3521(5) 0.5836(2) 0.0428(18) Uani 0.729(12) 1 d D U P A 1
H18A H 0.070329 0.401035 0.592086 0.064 Uiso 0.729(12) 1 calc R U P A 1
H18B H -0.001553 0.351066 0.568303 0.064 Uiso 0.729(12) 1 calc R U P A 1
H18C H 0.052309 0.322134 0.609271 0.064 Uiso 0.729(12) 1 calc R U P A 1
C19A C 0.1077(4) 0.2478(3) 0.5417(2) 0.0367(15) Uani 0.729(12) 1 d D U P A 1
H19A H 0.154882 0.228667 0.522828 0.055 Uiso 0.729(12) 1 calc R U P A 1
H19B H 0.103343 0.218394 0.567545 0.055 Uiso 0.729(12) 1 calc R U P A 1
H19C H 0.049481 0.247326 0.526577 0.055 Uiso 0.729(12) 1 calc R U P A 1
C20A C 0.1355(6) 0.3702(4) 0.5137(2) 0.0235(13) Uani 0.729(12) 1 d D U P A 1
H20A H 0.150768 0.419114 0.521593 0.035 Uiso 0.729(12) 1 calc R U P A 1
H20B H 0.181731 0.351450 0.494162 0.035 Uiso 0.729(12) 1 calc R U P A 1
H20C H 0.076412 0.369448 0.499336 0.035 Uiso 0.729(12) 1 calc R U P A 1
C17B C 0.1211(11) 0.3298(10) 0.5623(6) 0.025(4) Uani 0.271(12) 1 d D U P A 2
C18B C 0.0595(13) 0.3856(12) 0.5839(7) 0.0428(18) Uani 0.271(12) 1 d D U P A 2
H18D H 0.087147 0.432710 0.581278 0.064 Uiso 0.271(12) 1 calc R U P A 2
H18E H 0.000174 0.385632 0.569889 0.064 Uiso 0.271(12) 1 calc R U P A 2
H18F H 0.052157 0.373733 0.614343 0.064 Uiso 0.271(12) 1 calc R U P A 2
C19B C 0.0779(11) 0.2572(8) 0.5666(8) 0.052(4) Uani 0.271(12) 1 d D U P A 2
H19D H 0.073918 0.244281 0.596993 0.079 Uiso 0.271(12) 1 calc R U P A 2
H19E H 0.017019 0.258238 0.554137 0.079 Uiso 0.271(12) 1 calc R U P A 2
H19F H 0.114841 0.221958 0.551420 0.079 Uiso 0.271(12) 1 calc R U P A 2
C20B C 0.1267(19) 0.3489(14) 0.5149(6) 0.044(5) Uani 0.271(12) 1 d D U P A 2
H20D H 0.154569 0.395913 0.511721 0.066 Uiso 0.271(12) 1 calc R U P A 2
H20E H 0.163487 0.313444 0.499857 0.066 Uiso 0.271(12) 1 calc R U P A 2
H20F H 0.065665 0.349724 0.502574 0.066 Uiso 0.271(12) 1 calc R U P A 2
C21 C 0.4050(2) 0.20232(15) 0.61850(10) 0.0225(6) Uani 1 1 d . . . . .
C22 C 0.3696(3) 0.14327(17) 0.58875(11) 0.0325(8) Uani 1 1 d . . . . .
H22A H 0.409535 0.101783 0.590714 0.049 Uiso 1 1 calc R U . . .
H22B H 0.368585 0.160613 0.559122 0.049 Uiso 1 1 calc R U . . .
H22C H 0.308248 0.129803 0.597483 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5041(2) 0.21308(19) 0.60536(12) 0.0341(8) Uani 1 1 d . . . . .
H23A H 0.535670 0.167268 0.605918 0.051 Uiso 1 1 calc R U . . .
H23B H 0.533351 0.245918 0.625447 0.051 Uiso 1 1 calc R U . . .
H23C H 0.506642 0.232933 0.576328 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3966(3) 0.17359(18) 0.66441(11) 0.0335(8) Uani 1 1 d . . . . .
H24A H 0.432183 0.129881 0.667161 0.050 Uiso 1 1 calc R U . . .
H24B H 0.332872 0.163363 0.670698 0.050 Uiso 1 1 calc R U . . .
H24C H 0.419238 0.209187 0.684689 0.050 Uiso 1 1 calc R U . . .
P1 P 0.39953(4) 0.33927(4) 0.82387(2) 0.01296(12) Uani 1 1 d D . . . .
C25 C 0.37990(16) 0.34134(16) 0.88254(8) 0.0145(5) Uani 1 1 d . . . . .
C26 C 0.37928(19) 0.27674(15) 0.90697(10) 0.0177(6) Uani 1 1 d . . . . .
C27 C 0.39118(19) 0.28187(16) 0.95137(9) 0.0197(6) Uani 1 1 d . . . . .
H27 H 0.393835 0.239217 0.967633 0.024 Uiso 1 1 calc R U . . .
C28 C 0.39929(18) 0.34610(16) 0.97284(8) 0.0193(6) Uani 1 1 d . . . . .
C29 C 0.3857(2) 0.40725(16) 0.94923(10) 0.0195(6) Uani 1 1 d . . . . .
H29 H 0.383659 0.451379 0.964015 0.023 Uiso 1 1 calc R U . . .
C30 C 0.37480(19) 0.40762(15) 0.90459(9) 0.0162(6) Uani 1 1 d . . . . .
C31 C 0.3573(2) 0.20213(15) 0.88802(10) 0.0209(6) Uani 1 1 d . . . . .
C32 C 0.3542(3) 0.14416(16) 0.92310(11) 0.0306(8) Uani 1 1 d . . . . .
H32A H 0.338032 0.098471 0.910102 0.046 Uiso 1 1 calc R U . . .
H32B H 0.308919 0.156976 0.944714 0.046 Uiso 1 1 calc R U . . .
H32C H 0.413803 0.140263 0.936745 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4255(2) 0.17596(16) 0.85429(10) 0.0264(7) Uani 1 1 d . . . . .
H33A H 0.413139 0.126040 0.847468 0.040 Uiso 1 1 calc R U . . .
H33B H 0.487099 0.180402 0.865655 0.040 Uiso 1 1 calc R U . . .
H33C H 0.419739 0.204740 0.828236 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2620(2) 0.20501(17) 0.86841(11) 0.0259(7) Uani 1 1 d . . . . .
H34A H 0.246729 0.158472 0.856285 0.039 Uiso 1 1 calc R U . . .
H34B H 0.260459 0.241016 0.845714 0.039 Uiso 1 1 calc R U . . .
H34C H 0.218040 0.217371 0.890734 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4209(2) 0.34742(16) 1.02097(9) 0.0249(6) Uani 1 1 d . . . . .
C36 C 0.5157(3) 0.3172(2) 1.02759(11) 0.0444(10) Uani 1 1 d . . . . .
H36A H 0.529912 0.316569 1.058290 0.067 Uiso 1 1 calc R U . . .
H36B H 0.559889 0.347052 1.012527 0.067 Uiso 1 1 calc R U . . .
H36C H 0.518313 0.268733 1.016206 0.067 Uiso 1 1 calc R U . . .
C37 C 0.3518(3) 0.3027(2) 1.04560(12) 0.0471(11) Uani 1 1 d . . . . .
H37A H 0.367077 0.302883 1.076187 0.071 Uiso 1 1 calc R U . . .
H37B H 0.352877 0.253794 1.034814 0.071 Uiso 1 1 calc R U . . .
H37C H 0.291215 0.322834 1.041580 0.071 Uiso 1 1 calc R U . . .
C38 C 0.4186(3) 0.42271(19) 1.03928(10) 0.0341(8) Uani 1 1 d . . . . .
H38A H 0.433709 0.421290 1.069868 0.051 Uiso 1 1 calc R U . . .
H38B H 0.357854 0.442734 1.035584 0.051 Uiso 1 1 calc R U . . .
H38C H 0.462733 0.452407 1.024123 0.051 Uiso 1 1 calc R U . . .
C39 C 0.3510(2) 0.47995(15) 0.88330(9) 0.0178(6) Uani 1 1 d . . . . .
C40 C 0.3452(2) 0.54096(16) 0.91632(10) 0.0244(6) Uani 1 1 d . . . . .
H40A H 0.324681 0.584437 0.901991 0.037 Uiso 1 1 calc R U . . .
H40B H 0.405056 0.549029 0.928970 0.037 Uiso 1 1 calc R U . . .
H40C H 0.302176 0.528147 0.938965 0.037 Uiso 1 1 calc R U . . .
C41 C 0.2560(2) 0.47339(16) 0.86335(10) 0.0204(6) Uani 1 1 d . . . . .
H41A H 0.240471 0.517842 0.848712 0.031 Uiso 1 1 calc R U . . .
H41B H 0.211606 0.463957 0.885998 0.031 Uiso 1 1 calc R U . . .
H41C H 0.255514 0.434198 0.842649 0.031 Uiso 1 1 calc R U . . .
C42 C 0.4206(2) 0.50398(16) 0.84965(10) 0.0227(6) Uani 1 1 d . . . . .
H42A H 0.409692 0.553858 0.842203 0.034 Uiso 1 1 calc R U . . .
H42B H 0.414690 0.474481 0.823896 0.034 Uiso 1 1 calc R U . . .
H42C H 0.481794 0.498910 0.861396 0.034 Uiso 1 1 calc R U . . .
Si1 Si 0.53728(4) 0.33989(4) 0.75550(2) 0.01283(12) Uani 1 1 d D . . . .
N2 N 0.63387(14) 0.28239(11) 0.74492(8) 0.0163(4) Uani 1 1 d . . . . .
C43 C 0.65568(18) 0.20517(13) 0.74447(10) 0.0173(5) Uani 1 1 d . . . . .
C44 C 0.56883(19) 0.16739(16) 0.75607(14) 0.0370(8) Uani 1 1 d . . . . .
H44A H 0.577937 0.115894 0.754076 0.055 Uiso 1 1 calc R U . . .
H44B H 0.520795 0.181831 0.736221 0.055 Uiso 1 1 calc R U . . .
H44C H 0.551418 0.179933 0.785439 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6873(4) 0.18179(17) 0.70022(12) 0.0439(10) Uani 1 1 d . . . . .
H45A H 0.695975 0.130138 0.699988 0.066 Uiso 1 1 calc R U . . .
H45B H 0.744715 0.205311 0.693350 0.066 Uiso 1 1 calc R U . . .
H45C H 0.641666 0.194851 0.678825 0.066 Uiso 1 1 calc R U . . .
C46 C 0.7273(3) 0.18748(18) 0.77726(13) 0.0374(9) Uani 1 1 d . . . . .
H46A H 0.738270 0.136101 0.777263 0.056 Uiso 1 1 calc R U . . .
H46B H 0.706708 0.202377 0.805754 0.056 Uiso 1 1 calc R U . . .
H46C H 0.783517 0.212472 0.770075 0.056 Uiso 1 1 calc R U . . .
C47 C 0.68740(16) 0.33919(14) 0.73881(8) 0.0153(4) Uani 1 1 d . . . . .
C48 C 0.78264(15) 0.33826(16) 0.72416(9) 0.0170(5) Uani 1 1 d . . . . .
C49 C 0.85408(18) 0.34201(18) 0.75294(10) 0.0291(7) Uani 1 1 d . . . . .
H49 H 0.842926 0.345914 0.782849 0.035 Uiso 1 1 calc R U . . .
C50 C 0.94229(19) 0.3400(2) 0.73737(12) 0.0383(8) Uani 1 1 d . . . . .
H50 H 0.991564 0.342343 0.756897 0.046 Uiso 1 1 calc R U . . .
C51 C 0.9590(2) 0.3346(2) 0.69456(12) 0.0399(8) Uani 1 1 d . . . . .
H51 H 1.019678 0.333142 0.684449 0.048 Uiso 1 1 calc R U . . .
C52 C 0.8878(2) 0.3312(2) 0.66571(11) 0.0353(8) Uani 1 1 d . . . . .
H52 H 0.899600 0.327663 0.635832 0.042 Uiso 1 1 calc R U . . .
C53 C 0.79912(19) 0.33303(18) 0.68055(9) 0.0250(6) Uani 1 1 d . . . . .
H53 H 0.750076 0.330689 0.660885 0.030 Uiso 1 1 calc R U . . .
N1 N 0.63509(13) 0.39644(11) 0.74569(8) 0.0150(4) Uani 1 1 d . . . . .
C54 C 0.65710(17) 0.47335(13) 0.74292(11) 0.0168(5) Uani 1 1 d . . . . .
C55 C 0.7252(2) 0.49350(19) 0.77827(13) 0.0378(9) Uani 1 1 d . . . . .
H55A H 0.734231 0.545109 0.778304 0.057 Uiso 1 1 calc R U . . .
H55B H 0.783113 0.469742 0.772797 0.057 Uiso 1 1 calc R U . . .
H55C H 0.701647 0.478464 0.806218 0.057 Uiso 1 1 calc R U . . .
C56 C 0.6917(3) 0.49305(17) 0.69879(10) 0.0347(8) Uani 1 1 d . . . . .
H56A H 0.698337 0.544784 0.696834 0.052 Uiso 1 1 calc R U . . .
H56B H 0.648565 0.476729 0.677026 0.052 Uiso 1 1 calc R U . . .
H56C H 0.750537 0.470396 0.693930 0.052 Uiso 1 1 calc R U . . .
C57 C 0.56839(19) 0.51214(16) 0.75126(13) 0.0329(8) Uani 1 1 d . . . . .
H57A H 0.579506 0.563474 0.752237 0.049 Uiso 1 1 calc R U . . .
H57B H 0.543075 0.496460 0.778726 0.049 Uiso 1 1 calc R U . . .
H57C H 0.525463 0.501463 0.728175 0.049 Uiso 1 1 calc R U . . .
C2 C 0.51172(16) 0.33932(18) 0.81395(8) 0.0178(5) Uani 1 1 d D U . . .
O2A O 0.5823(9) 0.3585(14) 0.8410(4) 0.029(3) Uani 0.44(4) 1 d D U P B 1
O2B O 0.5862(5) 0.3272(12) 0.8394(2) 0.028(3) Uani 0.56(4) 1 d D U P B 2
Si2 Si 0.64302(5) 0.33923(5) 0.88413(2) 0.01960(15) Uani 1 1 d D U . . .
C58 C 0.6214(3) 0.4198(2) 0.91569(17) 0.0538(12) Uani 1 1 d . . . . .
H58A H 0.660724 0.420096 0.940990 0.081 Uiso 1 1 calc R U . . .
H58B H 0.557905 0.420460 0.924822 0.081 Uiso 1 1 calc R U . . .
H58C H 0.633937 0.461820 0.898101 0.081 Uiso 1 1 calc R U . . .
C59 C 0.6213(3) 0.2576(2) 0.91523(16) 0.0477(11) Uani 1 1 d . . . . .
H59A H 0.657454 0.258428 0.941588 0.072 Uiso 1 1 calc R U . . .
H59B H 0.638121 0.216016 0.898050 0.072 Uiso 1 1 calc R U . . .
H59C H 0.556922 0.254991 0.922574 0.072 Uiso 1 1 calc R U . . .
C60 C 0.76362(18) 0.3392(2) 0.86746(10) 0.0279(6) Uani 1 1 d . . . . .
H60A H 0.802330 0.336334 0.892926 0.042 Uiso 1 1 calc R U . . .
H60B H 0.777003 0.383086 0.851761 0.042 Uiso 1 1 calc R U . . .
H60C H 0.775207 0.298161 0.848896 0.042 Uiso 1 1 calc R U . . .
O3 O 0.12000(12) 0.33450(15) 0.80764(6) 0.0267(4) Uani 1 1 d . . . . .
O4 O 0.29070(16) 0.16782(11) 0.75958(7) 0.0344(5) Uani 1 1 d . . . . .
O5 O 0.17760(13) 0.32985(17) 0.67736(7) 0.0357(6) Uani 1 1 d . . . . .
O6 O 0.27563(16) 0.50411(11) 0.75818(9) 0.0342(5) Uani 1 1 d . . . . .
C3 C 0.18994(18) 0.33493(16) 0.78991(8) 0.0187(5) Uani 1 1 d . . . . .
C4 C 0.30033(19) 0.22849(14) 0.75853(9) 0.0196(5) Uani 1 1 d . . . . .
C5 C 0.22803(17) 0.33295(19) 0.70513(8) 0.0203(5) Uani 1 1 d . . . . .
C6 C 0.29122(18) 0.44417(14) 0.75749(10) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.43845(15) 0.34066(16) 0.72058(8) 0.0143(5) Uani 1 1 d . . . . .
C90A C 0.9518(5) 0.1629(5) 0.8333(4) 0.046(2) Uani 0.749(9) 1 d D U P C 1
H90A H 0.926368 0.207964 0.839861 0.055 Uiso 0.749(9) 1 calc R U P C 1
C91A C 0.9006(6) 0.1037(5) 0.8377(3) 0.052(2) Uani 0.749(9) 1 d D U P C 1
H91A H 0.839749 0.107103 0.847324 0.063 Uiso 0.749(9) 1 calc R U P C 1
C92A C 0.9377(6) 0.0385(5) 0.8280(3) 0.067(2) Uani 0.749(9) 1 d D U P C 1
H92A H 0.902784 -0.003533 0.831388 0.081 Uiso 0.749(9) 1 calc R U P C 1
C93A C 1.0270(5) 0.0341(4) 0.8130(3) 0.072(2) Uani 0.749(9) 1 d D U P C 1
H93A H 1.052443 -0.010648 0.805742 0.086 Uiso 0.749(9) 1 calc R U P C 1
C94A C 1.0772(4) 0.0949(3) 0.8090(3) 0.062(2) Uani 0.749(9) 1 d D U P C 1
H94A H 1.137830 0.092739 0.798863 0.074 Uiso 0.749(9) 1 calc R U P C 1
C95A C 1.0392(4) 0.1590(4) 0.8197(3) 0.0496(16) Uani 0.749(9) 1 d D U P C 1
H95A H 1.074270 0.201178 0.817536 0.060 Uiso 0.749(9) 1 calc R U P C 1
C90J C 0.9365(13) 0.1472(13) 0.8355(11) 0.036(4) Uani 0.251(9) 1 d D U P C 2
H90J H 0.905079 0.191269 0.834278 0.043 Uiso 0.251(9) 1 calc R U P C 2
C91J C 0.8904(16) 0.0847(13) 0.8316(10) 0.046(5) Uani 0.251(9) 1 d D U P C 2
H91J H 0.827097 0.086251 0.826415 0.056 Uiso 0.251(9) 1 calc R U P C 2
C92J C 0.9307(15) 0.0217(13) 0.8349(10) 0.059(5) Uani 0.251(9) 1 d D U P C 2
H92J H 0.896848 -0.020821 0.831570 0.071 Uiso 0.251(9) 1 calc R U P C 2
C93J C 1.0208(12) 0.0190(9) 0.8432(8) 0.062(4) Uani 0.251(9) 1 d D U P C 2
H93J H 1.049429 -0.025565 0.847844 0.075 Uiso 0.251(9) 1 calc R U P C 2
C94J C 1.0705(11) 0.0803(8) 0.8448(9) 0.061(4) Uani 0.251(9) 1 d D U P C 2
H94J H 1.134166 0.077397 0.848597 0.073 Uiso 0.251(9) 1 calc R U P C 2
C95J C 1.0304(11) 0.1459(9) 0.8411(7) 0.047(4) Uani 0.251(9) 1 d D U P C 2
H95J H 1.064956 0.188478 0.842380 0.056 Uiso 0.251(9) 1 calc R U P C 2
C90B C 0.9978(11) 0.0963(9) 0.7180(6) 0.083(3) Uani 0.339(8) 1 d D U P D 1
H90B H 0.962099 0.109472 0.742060 0.100 Uiso 0.339(8) 1 calc R U P D 1
C91B C 0.9854(12) 0.0292(9) 0.7005(6) 0.075(3) Uani 0.339(8) 1 d D U P D 1
H91B H 0.943042 -0.003942 0.711707 0.090 Uiso 0.339(8) 1 calc R U P D 1
C92B C 1.0388(13) 0.0146(10) 0.6658(6) 0.072(3) Uani 0.339(8) 1 d D U P D 1
H92B H 1.034851 -0.030239 0.651929 0.086 Uiso 0.339(8) 1 calc R U P D 1
C93B C 1.0975(12) 0.0647(11) 0.6514(6) 0.072(3) Uani 0.339(8) 1 d D U P D 1
H93B H 1.132837 0.052120 0.627062 0.087 Uiso 0.339(8) 1 calc R U P D 1
C94B C 1.1118(11) 0.1321(10) 0.6680(6) 0.068(3) Uani 0.339(8) 1 d D U P D 1
H94B H 1.153669 0.165460 0.656612 0.081 Uiso 0.339(8) 1 calc R U P D 1
C95B C 1.0584(11) 0.1442(9) 0.7026(6) 0.080(3) Uani 0.339(8) 1 d D U P D 1
H95B H 1.063572 0.188706 0.716769 0.096 Uiso 0.339(8) 1 calc R U P D 1
C90H C 0.9826(6) 0.1360(5) 0.7042(3) 0.080(2) Uani 0.661(8) 1 d D U P D 2
H90H H 0.954078 0.172277 0.720485 0.097 Uiso 0.661(8) 1 calc R U P D 2
C91H C 0.9468(6) 0.0695(5) 0.7028(2) 0.075(2) Uani 0.661(8) 1 d D U P D 2
H91H H 0.892976 0.058785 0.718154 0.090 Uiso 0.661(8) 1 calc R U P D 2
C92H C 0.9902(6) 0.0167(5) 0.6782(3) 0.071(2) Uani 0.661(8) 1 d D U P D 2
H92H H 0.965585 -0.029878 0.677030 0.085 Uiso 0.661(8) 1 calc R U P D 2
C93H C 1.0692(6) 0.0325(5) 0.6556(3) 0.064(2) Uani 0.661(8) 1 d D U P D 2
H93H H 1.098816 -0.002999 0.639156 0.076 Uiso 0.661(8) 1 calc R U P D 2
C94H C 1.1034(6) 0.1006(5) 0.6576(3) 0.064(2) Uani 0.661(8) 1 d D U P D 2
H94H H 1.156638 0.112537 0.642183 0.077 Uiso 0.661(8) 1 calc R U P D 2
C95H C 1.0609(6) 0.1502(5) 0.6817(3) 0.072(2) Uani 0.661(8) 1 d D U P D 2
H95H H 1.086000 0.196682 0.683158 0.087 Uiso 0.661(8) 1 calc R U P D 2
C90C C 0.8035(14) 0.4706(9) 0.5407(6) 0.082(4) Uani 0.439(17) 1 d D U P E 1
H90C H 0.856042 0.499593 0.541956 0.098 Uiso 0.439(17) 1 calc R U P E 1
C91C C 0.7686(15) 0.4398(10) 0.5774(6) 0.073(4) Uani 0.439(17) 1 d D U P E 1
H91C H 0.797965 0.447349 0.604158 0.088 Uiso 0.439(17) 1 calc R U P E 1
C92C C 0.6926(15) 0.3986(10) 0.5758(6) 0.069(4) Uani 0.439(17) 1 d D U P E 1
H92C H 0.670999 0.376979 0.601346 0.083 Uiso 0.439(17) 1 calc R U P E 1
C93C C 0.6472(12) 0.3877(10) 0.5387(5) 0.068(4) Uani 0.439(17) 1 d D U P E 1
H93C H 0.593442 0.359952 0.538267 0.081 Uiso 0.439(17) 1 calc R U P E 1
C94C C 0.6802(13) 0.4177(7) 0.5014(5) 0.071(4) Uani 0.439(17) 1 d D U P E 1
H94C H 0.648694 0.410868 0.475190 0.085 Uiso 0.439(17) 1 calc R U P E 1
C95C C 0.7604(14) 0.4582(9) 0.5020(5) 0.076(4) Uani 0.439(17) 1 d D U P E 1
H95C H 0.784561 0.476932 0.476146 0.091 Uiso 0.439(17) 1 calc R U P E 1
C90G C 0.8377(9) 0.4746(7) 0.5563(4) 0.066(3) Uani 0.561(17) 1 d D U P E 2
H90G H 0.893969 0.496290 0.563073 0.080 Uiso 0.561(17) 1 calc R U P E 2
C91G C 0.7793(10) 0.4540(8) 0.5881(4) 0.059(3) Uani 0.561(17) 1 d D U P E 2
H91G H 0.794602 0.462334 0.617313 0.071 Uiso 0.561(17) 1 calc R U P E 2
C92G C 0.6997(10) 0.4218(8) 0.5782(4) 0.059(3) Uani 0.561(17) 1 d D U P E 2
H92G H 0.660084 0.407581 0.600631 0.070 Uiso 0.561(17) 1 calc R U P E 2
C93G C 0.6754(10) 0.4093(8) 0.5364(4) 0.072(3) Uani 0.561(17) 1 d D U P E 2
H93G H 0.619500 0.386691 0.530091 0.086 Uiso 0.561(17) 1 calc R U P E 2
C94G C 0.7329(11) 0.4299(8) 0.5034(4) 0.077(3) Uani 0.561(17) 1 d D U P E 2
H94G H 0.717243 0.421203 0.474329 0.092 Uiso 0.561(17) 1 calc R U P E 2
C95G C 0.8128(11) 0.4632(7) 0.5137(3) 0.075(3) Uani 0.561(17) 1 d D U P E 2
H95G H 0.851877 0.478635 0.491317 0.090 Uiso 0.561(17) 1 calc R U P E 2
C90D C 0.4167(14) 0.3919(8) 0.4668(6) 0.041(3) Uani 0.53(3) 1 d D U P F 1
H90D H 0.446084 0.433495 0.477057 0.049 Uiso 0.53(3) 1 calc R U P F 1
C91D C 0.4026(10) 0.3838(8) 0.4228(6) 0.043(3) Uani 0.53(3) 1 d D U P F 1
H91D H 0.421335 0.419539 0.403175 0.052 Uiso 0.53(3) 1 calc R U P F 1
C92D C 0.3612(10) 0.3230(10) 0.4086(4) 0.044(3) Uani 0.53(3) 1 d D U P F 1
H92D H 0.350650 0.316702 0.378803 0.052 Uiso 0.53(3) 1 calc R U P F 1
C93D C 0.3345(12) 0.2710(9) 0.4370(5) 0.041(3) Uani 0.53(3) 1 d D U P F 1
H93D H 0.305281 0.229437 0.426690 0.049 Uiso 0.53(3) 1 calc R U P F 1
C94D C 0.3499(17) 0.2788(10) 0.4804(5) 0.035(3) Uani 0.53(3) 1 d D U P F 1
H94D H 0.333965 0.241806 0.499694 0.042 Uiso 0.53(3) 1 calc R U P F 1
C95D C 0.389(2) 0.3408(10) 0.4957(6) 0.036(3) Uani 0.53(3) 1 d D U P F 1
H95D H 0.396057 0.348024 0.525678 0.044 Uiso 0.53(3) 1 calc R U P F 1
C90I C 0.4181(15) 0.3914(10) 0.4783(5) 0.034(3) Uani 0.47(3) 1 d D U P F 2
H90I H 0.443408 0.427540 0.495892 0.041 Uiso 0.47(3) 1 calc R U P F 2
C91I C 0.4129(12) 0.4012(10) 0.4340(6) 0.042(3) Uani 0.47(3) 1 d D U P F 2
H91I H 0.435646 0.443353 0.421247 0.050 Uiso 0.47(3) 1 calc R U P F 2
C92I C 0.3745(13) 0.3493(13) 0.4092(5) 0.051(3) Uani 0.47(3) 1 d D U P F 2
H92I H 0.372122 0.354907 0.378989 0.061 Uiso 0.47(3) 1 calc R U P F 2
C93I C 0.3390(15) 0.2883(12) 0.4282(6) 0.048(3) Uani 0.47(3) 1 d D U P F 2
H93I H 0.311409 0.252901 0.410851 0.058 Uiso 0.47(3) 1 calc R U P F 2
C94I C 0.344(2) 0.2793(12) 0.4718(7) 0.042(4) Uani 0.47(3) 1 d D U P F 2
H94I H 0.317624 0.238483 0.484677 0.051 Uiso 0.47(3) 1 calc R U P F 2
C95I C 0.387(2) 0.3292(12) 0.4968(6) 0.038(3) Uani 0.47(3) 1 d D U P F 2
H95I H 0.394466 0.321027 0.526621 0.046 Uiso 0.47(3) 1 calc R U P F 2
C90E C -0.0281(6) 0.4024(5) 0.9554(4) 0.053(2) Uani 0.624(13) 1 d D U P G 1
H90E H -0.087767 0.420605 0.958235 0.064 Uiso 0.624(13) 1 calc R U P G 1
C91E C -0.0024(7) 0.3713(7) 0.9176(4) 0.053(3) Uani 0.624(13) 1 d D U P G 1
H91E H -0.044558 0.367624 0.894725 0.063 Uiso 0.624(13) 1 calc R U P G 1
C92E C 0.0845(7) 0.3453(8) 0.9127(3) 0.034(2) Uani 0.624(13) 1 d D U P G 1
H92E H 0.102756 0.324435 0.886282 0.041 Uiso 0.624(13) 1 calc R U P G 1
C93E C 0.1444(4) 0.3500(4) 0.9465(2) 0.0281(16) Uani 0.624(13) 1 d D U P G 1
H93E H 0.204041 0.331806 0.943343 0.034 Uiso 0.624(13) 1 calc R U P G 1
C94E C 0.1190(7) 0.3810(3) 0.9849(2) 0.0325(18) Uani 0.624(13) 1 d D U P G 1
H94E H 0.160688 0.384056 1.008033 0.039 Uiso 0.624(13) 1 calc R U P G 1
C95E C 0.0310(8) 0.4077(5) 0.9892(3) 0.044(3) Uani 0.624(13) 1 d D U P G 1
H95E H 0.012363 0.429200 1.015321 0.053 Uiso 0.624(13) 1 calc R U P G 1
C90F C -0.0435(9) 0.4087(8) 0.9365(4) 0.041(3) Uani 0.376(13) 1 d D U P G 2
H90F H -0.100769 0.425617 0.927048 0.049 Uiso 0.376(13) 1 calc R U P G 2
C91F C 0.0137(12) 0.3766(11) 0.9078(5) 0.045(4) Uani 0.376(13) 1 d D U P G 2
H91F H -0.005118 0.370496 0.878857 0.053 Uiso 0.376(13) 1 calc R U P G 2
C92F C 0.0973(13) 0.3532(13) 0.9200(6) 0.052(5) Uani 0.376(13) 1 d D U P G 2
H92F H 0.136380 0.331002 0.899900 0.062 Uiso 0.376(13) 1 calc R U P G 2
C93F C 0.1245(10) 0.3625(9) 0.9624(6) 0.056(4) Uani 0.376(13) 1 d D U P G 2
H93F H 0.182824 0.347379 0.971396 0.067 Uiso 0.376(13) 1 calc R U P G 2
C94F C 0.0657(13) 0.3937(10) 0.9912(5) 0.047(4) Uani 0.376(13) 1 d D U P G 2
H94F H 0.084022 0.399550 1.020233 0.056 Uiso 0.376(13) 1 calc R U P G 2
C95F C -0.0190(11) 0.4167(6) 0.9788(4) 0.035(3) Uani 0.376(13) 1 d D U P G 2
H95F H -0.059365 0.437539 0.998973 0.043 Uiso 0.376(13) 1 calc R U P G 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
C3 W1 C5 86.02(10) . . ?
C3 W1 C4 87.38(12) . . ?
C5 W1 C4 87.72(13) . . ?
C3 W1 C6 86.10(12) . . ?
C5 W1 C6 88.45(14) . . ?
C4 W1 C6 172.65(10) . . ?
C3 W1 C1 178.69(12) . . ?
C5 W1 C1 94.23(9) . . ?
C4 W1 C1 93.91(11) . . ?
C6 W1 C1 92.62(11) . . ?
C3 W1 P1 93.65(7) . . ?
C5 W1 P1 179.38(10) . . ?
C4 W1 P1 91.74(8) . . ?
C6 W1 P1 92.06(9) . . ?
C1 W1 P1 86.12(6) . . ?
C1 P2 C7 111.17(11) . . ?
C12 C7 C8 118.1(2) . . ?
C12 C7 P2 120.6(2) . . ?
C8 C7 P2 121.3(2) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 C13 117.6(3) . . ?
C7 C8 C13 124.0(3) . . ?
C10 C9 C8 123.4(3) . . ?
C11 C10 C9 116.7(2) . . ?
C11 C10 C17A 121.5(4) . . ?
C9 C10 C17A 121.5(4) . . ?
C11 C10 C17B 126.0(7) . . ?
C9 C10 C17B 116.8(7) . . ?
C10 C11 C12 123.5(3) . . ?
C11 C12 C7 118.6(3) . . ?
C11 C12 C21 117.2(3) . . ?
C7 C12 C21 124.2(3) . . ?
C14 C13 C15 111.2(3) . . ?
C14 C13 C16 105.7(3) . . ?
C15 C13 C16 106.2(2) . . ?
C14 C13 C8 110.3(2) . . ?
C15 C13 C8 111.4(2) . . ?
C16 C13 C8 111.9(2) . . ?
C19A C17A C18A 108.1(5) . . ?
C19A C17A C20A 109.3(5) . . ?
C18A C17A C20A 108.9(6) . . ?
C19A C17A C10 113.2(5) . . ?
C18A C17A C10 106.4(5) . . ?
C20A C17A C10 110.8(5) . . ?
C19B C17B C20B 108.7(15) . . ?
C19B C17B C18B 109.1(14) . . ?
C20B C17B C18B 107.2(17) . . ?
C19B C17B C10 111.2(12) . . ?
C20B C17B C10 106.8(14) . . ?
C18B C17B C10 113.7(13) . . ?
C23 C21 C24 111.9(3) . . ?
C23 C21 C22 105.0(3) . . ?
C24 C21 C22 106.3(3) . . ?
C23 C21 C12 110.5(3) . . ?
C24 C21 C12 110.5(3) . . ?
C22 C21 C12 112.6(3) . . ?
C2 P1 C25 109.58(12) . . ?
C2 P1 W1 113.65(9) . . ?
C25 P1 W1 136.77(8) . . ?
C30 C25 C26 119.0(2) . . ?
C30 C25 P1 120.2(2) . . ?
C26 C25 P1 120.5(2) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 C31 117.6(3) . . ?
C25 C26 C31 124.3(3) . . ?
C28 C27 C26 123.3(3) . . ?
C29 C28 C27 117.1(2) . . ?
C29 C28 C35 122.6(3) . . ?
C27 C28 C35 120.3(3) . . ?
C28 C29 C30 123.4(3) . . ?
C29 C30 C25 117.9(3) . . ?
C29 C30 C39 117.0(3) . . ?
C25 C30 C39 124.9(3) . . ?
C34 C31 C33 109.8(3) . . ?
C34 C31 C32 106.2(3) . . ?
C33 C31 C32 106.1(3) . . ?
C34 C31 C26 108.1(2) . . ?
C33 C31 C26 114.3(3) . . ?
C32 C31 C26 112.0(3) . . ?
C36 C35 C38 108.4(3) . . ?
C36 C35 C37 109.9(3) . . ?
C38 C35 C37 107.9(3) . . ?
C36 C35 C28 108.5(3) . . ?
C38 C35 C28 112.1(2) . . ?
C37 C35 C28 110.1(3) . . ?
C42 C39 C41 110.9(2) . . ?
C42 C39 C40 105.9(2) . . ?
C41 C39 C40 106.2(2) . . ?
C42 C39 C30 113.4(2) . . ?
C41 C39 C30 108.0(2) . . ?
C40 C39 C30 112.2(2) . . ?
N1 Si1 N2 72.22(9) . . ?
N1 Si1 C1 122.09(12) . . ?
N2 Si1 C1 121.65(12) . . ?
N1 Si1 C2 109.20(12) . . ?
N2 Si1 C2 109.45(13) . . ?
C1 Si1 C2 115.01(11) . . ?
N1 Si1 C47 36.12(9) . . ?
N2 Si1 C47 36.12(9) . . ?
C1 Si1 C47 130.08(11) . . ?
C2 Si1 C47 114.91(10) . . ?
C47 N2 C43 130.4(2) . . ?
C47 N2 Si1 90.83(15) . . ?
C43 N2 Si1 138.71(17) . . ?
N2 C43 C46 111.2(2) . . ?
N2 C43 C44 105.9(2) . . ?
C46 C43 C44 109.2(3) . . ?
N2 C43 C45 110.9(3) . . ?
C46 C43 C45 109.6(3) . . ?
C44 C43 C45 110.0(3) . . ?
N2 C47 N1 106.1(2) . . ?
N2 C47 C48 126.5(2) . . ?
N1 C47 C48 127.3(2) . . ?
N2 C47 Si1 53.05(12) . . ?
N1 C47 Si1 53.03(12) . . ?
C48 C47 Si1 175.21(19) . . ?
C53 C48 C49 120.3(2) . . ?
C53 C48 C47 118.1(2) . . ?
C49 C48 C47 121.6(3) . . ?
C48 C49 C50 119.1(3) . . ?
C51 C50 C49 121.0(3) . . ?
C50 C51 C52 120.1(3) . . ?
C51 C52 C53 119.9(3) . . ?
C48 C53 C52 119.6(3) . . ?
C47 N1 C54 130.2(2) . . ?
C47 N1 Si1 90.85(15) . . ?
C54 N1 Si1 138.84(17) . . ?
N1 C54 C56 111.4(3) . . ?
N1 C54 C57 105.6(2) . . ?
C56 C54 C57 109.2(3) . . ?
N1 C54 C55 109.9(2) . . ?
C56 C54 C55 111.7(3) . . ?
C57 C54 C55 108.8(3) . . ?
O2B C2 P1 132.8(5) . . ?
O2A C2 P1 128.8(8) . . ?
O2B C2 Si1 113.8(4) . . ?
O2A C2 Si1 116.1(6) . . ?
P1 C2 Si1 112.28(13) . . ?
C2 O2A Si2 147.4(13) . . ?
C2 O2B Si2 151.1(8) . . ?
O2B Si2 C58 118.7(6) . . ?
O2A Si2 C58 99.2(10) . . ?
O2B Si2 C59 104.0(8) . . ?
O2A Si2 C59 121.0(6) . . ?
C58 Si2 C59 112.0(2) . . ?
O2B Si2 C60 104.6(3) . . ?
O2A Si2 C60 107.0(5) . . ?
C58 Si2 C60 108.52(19) . . ?
C59 Si2 C60 108.29(17) . . ?
O3 C3 W1 177.5(2) . . ?
O4 C4 W1 174.6(3) . . ?
O5 C5 W1 173.8(2) . . ?
O6 C6 W1 173.9(2) . . ?
P2 C1 Si1 107.05(13) . . ?
P2 C1 W1 140.09(13) . . ?
Si1 C1 W1 112.86(12) . . ?
C91A C90A C95A 121.2(8) . . ?
C90A C91A C92A 119.2(8) . . ?
C91A C92A C93A 120.0(7) . . ?
C94A C93A C92A 119.5(7) . . ?
C93A C94A C95A 119.3(6) . . ?
C90A C95A C94A 120.8(7) . . ?
C91J C90J C95J 119.4(18) . . ?
C92J C91J C90J 122.6(19) . . ?
C91J C92J C93J 119.2(19) . . ?
C92J C93J C94J 120.1(16) . . ?
C93J C94J C95J 121.6(15) . . ?
C94J C95J C90J 117.0(15) . . ?
C95B C90B C91B 123.5(16) . . ?
C92B C91B C90B 114.7(15) . . ?
C93B C92B C91B 119.5(17) . . ?
C92B C93B C94B 127.5(17) . . ?
C95B C94B C93B 111.3(16) . . ?
C94B C95B C90B 123.6(16) . . ?
C91H C90H C95H 119.3(9) . . ?
C90H C91H C92H 119.3(9) . . ?
C93H C92H C91H 120.3(9) . . ?
C94H C93H C92H 118.8(9) . . ?
C95H C94H C93H 119.8(9) . . ?
C94H C95H C90H 122.4(9) . . ?
C95C C90C C91C 118.7(14) . . ?
C92C C91C C90C 120.8(15) . . ?
C93C C92C C91C 121.7(15) . . ?
C92C C93C C94C 118.8(14) . . ?
C93C C94C C95C 120.5(13) . . ?
C90C C95C C94C 119.3(13) . . ?
C91G C90G C95G 118.7(11) . . ?
C92G C91G C90G 120.3(10) . . ?
C91G C92G C93G 121.3(11) . . ?
C92G C93G C94G 119.8(11) . . ?
C95G C94G C93G 118.7(10) . . ?
C94G C95G C90G 121.2(10) . . ?
C95D C90D C91D 121.4(12) . . ?
C92D C91D C90D 118.4(11) . . ?
C91D C92D C93D 120.8(11) . . ?
C92D C93D C94D 120.5(12) . . ?
C93D C94D C95D 119.8(14) . . ?
C90D C95D C94D 119.0(14) . . ?
C95I C90I C91I 120.3(15) . . ?
C92I C91I C90I 119.2(13) . . ?
C91I C92I C93I 120.3(13) . . ?
C94I C93I C92I 120.1(14) . . ?
C93I C94I C95I 120.2(16) . . ?
C94I C95I C90I 119.7(16) . . ?
C91E C90E C95E 121.1(8) . . ?
C90E C91E C92E 120.4(9) . . ?
C93E C92E C91E 119.1(9) . . ?
C92E C93E C94E 121.0(7) . . ?
C93E C94E C95E 119.1(7) . . ?
C90E C95E C94E 119.4(7) . . ?
C91F C90F C95F 120.8(13) . . ?
C92F C91F C90F 121.1(15) . . ?
C91F C92F C93F 119.1(16) . . ?
C94F C93F C92F 119.3(13) . . ?
C95F C94F C93F 121.4(12) . . ?
C90F C95F C94F 118.2(12) . . ?
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
W1 C3 1.968(3) . ?
W1 C5 1.995(3) . ?
W1 C4 2.029(3) . ?
W1 C6 2.039(3) . ?
W1 C1 2.294(2) . ?
W1 P1 2.4933(7) . ?
P2 C1 1.690(3) . ?
P2 C7 1.881(2) . ?
C7 C12 1.428(4) . ?
C7 C8 1.430(4) . ?
C8 C9 1.402(4) . ?
C8 C13 1.546(4) . ?
C9 C10 1.388(4) . ?
C10 C11 1.380(4) . ?
C10 C17A 1.544(7) . ?
C10 C17B 1.568(16) . ?
C11 C12 1.398(4) . ?
C12 C21 1.549(4) . ?
C13 C14 1.535(4) . ?
C13 C15 1.539(4) . ?
C13 C16 1.542(4) . ?
C17A C19A 1.526(8) . ?
C17A C18A 1.535(8) . ?
C17A C20A 1.536(7) . ?
C17B C19B 1.513(17) . ?
C17B C20B 1.525(17) . ?
C17B C18B 1.543(16) . ?
C21 C23 1.534(5) . ?
C21 C24 1.535(4) . ?
C21 C22 1.538(4) . ?
P1 C2 1.686(3) . ?
P1 C25 1.852(3) . ?
C25 C30 1.426(4) . ?
C25 C26 1.434(4) . ?
C26 C27 1.399(4) . ?
C26 C31 1.557(4) . ?
C27 C28 1.386(4) . ?
C28 C29 1.380(4) . ?
C28 C35 1.535(4) . ?
C29 C30 1.401(4) . ?
C30 C39 1.554(4) . ?
C31 C34 1.536(4) . ?
C31 C33 1.537(4) . ?
C31 C32 1.545(4) . ?
C35 C36 1.525(5) . ?
C35 C38 1.527(5) . ?
C35 C37 1.530(5) . ?
C39 C42 1.537(4) . ?
C39 C41 1.540(4) . ?
C39 C40 1.544(4) . ?
Si1 N1 1.820(2) . ?
Si1 N2 1.821(2) . ?
Si1 C1 1.821(2) . ?
Si1 C2 1.861(3) . ?
Si1 C47 2.278(2) . ?
N2 C47 1.343(3) . ?
N2 C43 1.488(3) . ?
C43 C46 1.509(4) . ?
C43 C44 1.511(4) . ?
C43 C45 1.522(5) . ?
C47 N1 1.343(3) . ?
C47 C48 1.479(3) . ?
C48 C53 1.385(4) . ?
C48 C49 1.387(4) . ?
C49 C50 1.391(4) . ?
C50 C51 1.361(5) . ?
C51 C52 1.386(5) . ?
C52 C53 1.390(4) . ?
N1 C54 1.485(3) . ?
C54 C56 1.514(4) . ?
C54 C57 1.522(4) . ?
C54 C55 1.540(4) . ?
C2 O2B 1.375(6) . ?
C2 O2A 1.389(9) . ?
O2A Si2 1.657(8) . ?
O2B Si2 1.644(6) . ?
Si2 C58 1.835(4) . ?
Si2 C59 1.844(4) . ?
Si2 C60 1.856(3) . ?
O3 C3 1.172(3) . ?
O4 C4 1.151(3) . ?
O5 C5 1.144(3) . ?
O6 C6 1.151(3) . ?
C90A C91A 1.353(9) . ?
C90A C95A 1.361(9) . ?
C91A C92A 1.378(10) . ?
C92A C93A 1.401(11) . ?
C93A C94A 1.369(9) . ?
C94A C95A 1.371(8) . ?
C90J C91J 1.364(16) . ?
C90J C95J 1.399(17) . ?
C91J C92J 1.331(17) . ?
C92J C93J 1.356(17) . ?
C93J C94J 1.367(15) . ?
C94J C95J 1.374(15) . ?
C90B C95B 1.358(15) . ?
C90B C91B 1.388(15) . ?
C91B C92B 1.366(16) . ?
C92B C93B 1.358(16) . ?
C93B C94B 1.385(16) . ?
C94B C95B 1.356(16) . ?
C90H C91H 1.359(11) . ?
C90H C95H 1.378(11) . ?
C91H C92H 1.409(12) . ?
C92H C93H 1.394(11) . ?
C93H C94H 1.377(10) . ?
C94H C95H 1.353(11) . ?
C90C C95C 1.382(15) . ?
C90C C91C 1.384(15) . ?
C91C C92C 1.366(15) . ?
C92C C93C 1.353(15) . ?
C93C C94C 1.380(13) . ?
C94C C95C 1.409(14) . ?
C90G C91G 1.372(12) . ?
C90G C95G 1.395(12) . ?
C91G C92G 1.359(13) . ?
C92G C93G 1.371(12) . ?
C93G C94G 1.390(13) . ?
C94G C95G 1.373(14) . ?
C90D C95D 1.383(13) . ?
C90D C91D 1.396(12) . ?
C91D C92D 1.370(11) . ?
C92D C93D 1.378(11) . ?
C93D C94D 1.379(12) . ?
C94D C95D 1.384(13) . ?
C90I C95I 1.384(14) . ?
C90I C91I 1.396(12) . ?
C91I C92I 1.367(13) . ?
C92I C93I 1.393(13) . ?
C93I C94I 1.372(14) . ?
C94I C95I 1.374(15) . ?
C90E C91E 1.367(12) . ?
C90E C95E 1.373(12) . ?
C91E C92E 1.384(11) . ?
C92E C93E 1.380(8) . ?
C93E C94E 1.384(8) . ?
C94E C95E 1.400(9) . ?
C90F C91F 1.372(14) . ?
C90F C95F 1.378(11) . ?
C91F C92F 1.365(16) . ?
C92F C93F 1.392(15) . ?
C93F C94F 1.382(15) . ?
C94F C95F 1.379(13) . ?
