#------------------------------------------------------------------------------
#$Date: 2020-07-17 22:35:39 +0300 (Fri, 17 Jul 2020) $
#$Revision: 254368 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558611.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_1558611
loop_
_publ_author_name
'Dong, Xiang'
'Robinson, Jerome'
_publ_section_title
;
 The Role of Neutral Donor Ligands in the Isoselective Ring-Opening
 Polymerization of rac-β-Butyrolactone
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03507F
_journal_year                    2020
_chemical_formula_moiety         'C77 H95 N2 O4 P2 Si2 Y, 2[C7H8]'
_chemical_formula_sum            'C91 H111 N2 O4 P2 Si2 Y'
_chemical_formula_weight         1503.84
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-01-26
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-01-26 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.759(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2210(16)
_cell_length_b                   15.3725(15)
_cell_length_c                   35.552(4)
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    173.19
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.65
_cell_volume                     8300.7(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.19
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8-Quest, Photon 100 CMOS Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            166733
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         1.996
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.7052
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1122 before and 0.1021 after correction.
The Ratio of minimum to maximum transmission is 0.8902.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         19123
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0596P)²+7.0970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15760
_reflns_number_total             19123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03507f2.cif
_cod_data_source_block           jrr20190319_2_1-Y(TPPO)2
_cod_database_code               1558611
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.791
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C10 \\sim C9-C11 \\sim C9-C10A \\sim C9-C11A
 with sigma of 0.02
 C9-C12 \\sim C9-C12A
 with sigma of 0.02
 C8-C10 \\sim C8-C11 \\sim C8-C10A \\sim C8-C11A
 with sigma of 0.04
 C8-C12 \\sim C11-C12 \\sim C8-C12A \\sim C11A-C12A
 with sigma of 0.04
 C10-C11 \\sim C10-C12 \\sim C10A-C11A \\sim C10A-C12A
 with sigma of 0.04
 C27-C28 \\sim C27-C29 \\sim C27-C28A \\sim C27-C29A
 with sigma of 0.02
 C27-C30 \\sim C27-C30A
 with sigma of 0.02
 C26-C28 \\sim C26-C29 \\sim C26-C28A \\sim C26-C29A
 with sigma of 0.04
 C26-C30 \\sim C27-C28 \\sim C26-C30A \\sim C28A-C29A
 with sigma of 0.04
 C28-C30 \\sim C29-C30 \\sim C28A-C30A \\sim C29A-C30A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9, C10A, C11A, C12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27, C28A, C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(2)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 Si2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
 C31(H31), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68),
  C69(H69), C70(H70), C71(H71), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C10(H10A,H10B,H10C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C12A(H12D,
 H12E,H12F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details
;
'The unit cell contains 8 toluene molecules which have been treated
as a diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON.'
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Y1 Y 0.38039(2) 0.70572(2) 0.61333(2) 0.02238(6) Uani 1 1 d . . . . .
P1 P 0.26242(4) 0.66874(4) 0.70317(2) 0.02748(12) Uani 1 1 d . . . . .
P2 P 0.52577(4) 0.73770(4) 0.53288(2) 0.02637(12) Uani 1 1 d . . . . .
Si1 Si 0.32531(6) 0.90680(5) 0.64330(2) 0.04371(18) Uani 1 1 d . . . . .
H1 H 0.360(2) 0.856(2) 0.6777(8) 0.055(9) Uiso 1 1 d . . . . .
Si2 Si 0.25272(6) 0.87339(6) 0.56637(2) 0.0575(2) Uani 1 1 d . . . . .
H2 H 0.162081 0.843142 0.574294 0.069 Uiso 1 1 calc R U . . .
O1 O 0.50469(10) 0.72606(10) 0.64506(4) 0.0286(3) Uani 1 1 d . . . . .
O2 O 0.28607(9) 0.62603(10) 0.58126(4) 0.0272(3) Uani 1 1 d . . . . .
O3 O 0.30152(10) 0.67757(10) 0.66552(4) 0.0286(3) Uani 1 1 d . . . . .
O4 O 0.46080(10) 0.71278(10) 0.56103(4) 0.0296(3) Uani 1 1 d . . . . .
N1 N 0.44814(11) 0.54714(11) 0.62227(5) 0.0235(3) Uani 1 1 d . . . . .
N2 N 0.32186(14) 0.84276(13) 0.60439(6) 0.0353(4) Uani 1 1 d . . . . .
C1 C 0.58292(14) 0.69236(15) 0.65589(6) 0.0276(4) Uani 1 1 d . . . . .
C2 C 0.65008(15) 0.74254(16) 0.67529(6) 0.0329(5) Uani 1 1 d . . . . .
C3 C 0.64068(17) 0.84122(17) 0.68082(8) 0.0411(6) Uani 1 1 d . . . . .
C4 C 0.56387(18) 0.8621(2) 0.70526(9) 0.0502(7) Uani 1 1 d . . . . .
H4A H 0.509085 0.838889 0.693175 0.075 Uiso 1 1 calc R U . . .
H4B H 0.558702 0.925278 0.708043 0.075 Uiso 1 1 calc R U . . .
H4C H 0.574817 0.835436 0.730169 0.075 Uiso 1 1 calc R U . . .
C5 C 0.6248(2) 0.88409(18) 0.64194(8) 0.0495(7) Uani 1 1 d . . . . .
H5A H 0.674830 0.872006 0.626728 0.074 Uiso 1 1 calc R U . . .
H5B H 0.618619 0.947089 0.645039 0.074 Uiso 1 1 calc R U . . .
H5C H 0.570883 0.860512 0.629244 0.074 Uiso 1 1 calc R U . . .
C6 C 0.7235(2) 0.8822(2) 0.69988(10) 0.0570(8) Uani 1 1 d . . . . .
H6A H 0.736322 0.855177 0.724606 0.086 Uiso 1 1 calc R U . . .
H6B H 0.714143 0.944720 0.703069 0.086 Uiso 1 1 calc R U . . .
H6C H 0.773263 0.872832 0.684183 0.086 Uiso 1 1 calc R U . . .
C7 C 0.72813(16) 0.70111(17) 0.68733(7) 0.0363(5) Uani 1 1 d . . . . .
H7 H 0.772049 0.734425 0.700992 0.044 Uiso 1 1 calc R U . . .
C8 C 0.74589(15) 0.61401(17) 0.68063(7) 0.0356(5) Uani 1 1 d D . . . .
C9 C 0.83376(17) 0.5724(2) 0.69439(8) 0.0452(6) Uani 1 1 d D . . . .
C13 C 0.68150(14) 0.56778(16) 0.65938(6) 0.0319(5) Uani 1 1 d . . . . .
H13 H 0.692556 0.508837 0.653206 0.038 Uiso 1 1 calc R U . . .
C14 C 0.60126(14) 0.60513(15) 0.64684(6) 0.0272(4) Uani 1 1 d . . . . .
C15 C 0.54486(13) 0.55383(14) 0.61838(6) 0.0245(4) Uani 1 1 d . . . . .
H15A H 0.553342 0.579067 0.593252 0.029 Uiso 1 1 calc R U . . .
H15B H 0.568569 0.493875 0.618240 0.029 Uiso 1 1 calc R U . . .
C16 C 0.42820(15) 0.50699(15) 0.65898(6) 0.0292(5) Uani 1 1 d . . . . .
H16A H 0.363481 0.507847 0.660433 0.035 Uiso 1 1 calc R U . . .
H16B H 0.453326 0.545394 0.679291 0.035 Uiso 1 1 calc R U . . .
C17 C 0.45941(16) 0.41516(16) 0.66799(6) 0.0331(5) Uani 1 1 d . . . . .
C18 C 0.54323(19) 0.3990(2) 0.68443(8) 0.0473(7) Uani 1 1 d . . . . .
H18 H 0.583417 0.445807 0.688738 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5687(2) 0.3151(2) 0.69459(9) 0.0629(9) Uani 1 1 d . . . . .
H19 H 0.626337 0.304858 0.705571 0.075 Uiso 1 1 calc R U . . .
C20 C 0.5112(3) 0.2464(2) 0.68893(9) 0.0650(10) Uani 1 1 d . . . . .
H20 H 0.529126 0.189023 0.695707 0.078 Uiso 1 1 calc R U . . .
C21 C 0.4281(3) 0.26169(19) 0.67348(8) 0.0563(8) Uani 1 1 d . . . . .
H21 H 0.387995 0.214650 0.669715 0.068 Uiso 1 1 calc R U . . .
C22 C 0.4017(2) 0.34526(17) 0.66322(7) 0.0420(6) Uani 1 1 d . . . . .
H22 H 0.343392 0.354869 0.652813 0.050 Uiso 1 1 calc R U . . .
C23 C 0.41469(13) 0.49438(14) 0.58900(6) 0.0248(4) Uani 1 1 d . . . . .
H23A H 0.446146 0.437971 0.589955 0.030 Uiso 1 1 calc R U . . .
H23B H 0.430848 0.524821 0.565908 0.030 Uiso 1 1 calc R U . . .
C24 C 0.31725(14) 0.47595(14) 0.58512(6) 0.0255(4) Uani 1 1 d . . . . .
C25 C 0.28923(15) 0.39016(15) 0.58185(6) 0.0312(5) Uani 1 1 d . . . . .
H25 H 0.331591 0.344917 0.584975 0.037 Uiso 1 1 calc R U . . .
C26 C 0.20143(16) 0.36829(16) 0.57418(7) 0.0356(5) Uani 1 1 d D . . . .
C27 C 0.17190(19) 0.27325(18) 0.56960(9) 0.0487(7) Uani 1 1 d D . . . .
C31 C 0.14251(15) 0.43692(17) 0.56944(7) 0.0360(5) Uani 1 1 d . . . . .
H31 H 0.082011 0.423393 0.564294 0.043 Uiso 1 1 calc R U . . .
C32 C 0.16632(14) 0.52444(16) 0.57172(6) 0.0304(5) Uani 1 1 d . . . . .
C33 C 0.09725(15) 0.59659(18) 0.56448(7) 0.0385(6) Uani 1 1 d . . . . .
C34 C 0.00352(17) 0.5607(2) 0.55818(10) 0.0552(8) Uani 1 1 d . . . . .
H34A H 0.000097 0.522434 0.536104 0.083 Uiso 1 1 calc R U . . .
H34B H -0.037914 0.609099 0.553965 0.083 Uiso 1 1 calc R U . . .
H34C H -0.011575 0.527772 0.580453 0.083 Uiso 1 1 calc R U . . .
C35 C 0.11779(19) 0.6461(2) 0.52898(8) 0.0488(7) Uani 1 1 d . . . . .
H35A H 0.178700 0.667072 0.531480 0.073 Uiso 1 1 calc R U . . .
H35B H 0.077676 0.695747 0.525508 0.073 Uiso 1 1 calc R U . . .
H35C H 0.110207 0.607362 0.507120 0.073 Uiso 1 1 calc R U . . .
C36 C 0.09646(17) 0.65752(19) 0.59875(8) 0.0443(6) Uani 1 1 d . . . . .
H36A H 0.079486 0.624591 0.620729 0.066 Uiso 1 1 calc R U . . .
H36B H 0.054069 0.704578 0.593330 0.066 Uiso 1 1 calc R U . . .
H36C H 0.155330 0.682247 0.604019 0.066 Uiso 1 1 calc R U . . .
C37 C 0.25666(13) 0.54523(14) 0.57946(6) 0.0254(4) Uani 1 1 d . . . . .
C38 C 0.2165(3) 0.9501(2) 0.65604(10) 0.0692(10) Uani 1 1 d . . . . .
H38A H 0.173177 0.902908 0.655137 0.104 Uiso 1 1 calc R U . . .
H38B H 0.196972 0.995705 0.638116 0.104 Uiso 1 1 calc R U . . .
H38C H 0.222314 0.974524 0.681549 0.104 Uiso 1 1 calc R U . . .
C39 C 0.3989(3) 1.0042(2) 0.64209(10) 0.0655(9) Uani 1 1 d . . . . .
H39A H 0.401912 1.033024 0.666731 0.098 Uiso 1 1 calc R U . . .
H39B H 0.375312 1.044861 0.622730 0.098 Uiso 1 1 calc R U . . .
H39C H 0.458093 0.985802 0.636163 0.098 Uiso 1 1 calc R U . . .
C40 C 0.2807(2) 0.8205(2) 0.52149(9) 0.0549(7) Uani 1 1 d . . . . .
H40A H 0.289708 0.758036 0.525727 0.082 Uiso 1 1 calc R U . . .
H40B H 0.334692 0.846345 0.512887 0.082 Uiso 1 1 calc R U . . .
H40C H 0.232344 0.829266 0.502276 0.082 Uiso 1 1 calc R U . . .
C41 C 0.2448(4) 0.9892(3) 0.55652(13) 0.1106(19) Uani 1 1 d . . . . .
H41A H 0.199776 0.999281 0.536015 0.166 Uiso 1 1 calc R U . . .
H41B H 0.301768 1.010604 0.549064 0.166 Uiso 1 1 calc R U . . .
H41C H 0.228668 1.020036 0.579174 0.166 Uiso 1 1 calc R U . . .
C42 C 0.34905(16) 0.66143(16) 0.74025(6) 0.0341(5) Uani 1 1 d . . . . .
C43 C 0.43499(17) 0.67167(19) 0.73066(7) 0.0419(6) Uani 1 1 d . . . . .
H43 H 0.446621 0.684951 0.705367 0.050 Uiso 1 1 calc R U . . .
C44 C 0.5043(2) 0.6627(2) 0.75764(9) 0.0564(8) Uani 1 1 d . . . . .
H44 H 0.563175 0.669160 0.750763 0.068 Uiso 1 1 calc R U . . .
C45 C 0.4877(2) 0.6446(2) 0.79437(9) 0.0616(9) Uani 1 1 d . . . . .
H45 H 0.535266 0.637716 0.812817 0.074 Uiso 1 1 calc R U . . .
C46 C 0.4023(2) 0.6363(2) 0.80443(9) 0.0651(9) Uani 1 1 d . . . . .
H46 H 0.390993 0.624645 0.829911 0.078 Uiso 1 1 calc R U . . .
C47 C 0.3333(2) 0.6447(2) 0.77768(8) 0.0549(8) Uani 1 1 d . . . . .
H47 H 0.274490 0.639150 0.784824 0.066 Uiso 1 1 calc R U . . .
C48 C 0.19514(14) 0.57210(15) 0.70447(6) 0.0290(5) Uani 1 1 d . . . . .
C49 C 0.18862(15) 0.51720(16) 0.67368(7) 0.0330(5) Uani 1 1 d . . . . .
H49 H 0.218348 0.531184 0.651795 0.040 Uiso 1 1 calc R U . . .
C50 C 0.13879(16) 0.44162(18) 0.67455(8) 0.0414(6) Uani 1 1 d . . . . .
H50 H 0.134522 0.404224 0.653230 0.050 Uiso 1 1 calc R U . . .
C51 C 0.09561(17) 0.42064(18) 0.70609(8) 0.0438(6) Uani 1 1 d . . . . .
H51 H 0.062798 0.368172 0.706837 0.053 Uiso 1 1 calc R U . . .
C52 C 0.10018(18) 0.4764(2) 0.73679(8) 0.0477(7) Uani 1 1 d . . . . .
H52 H 0.069767 0.462460 0.758498 0.057 Uiso 1 1 calc R U . . .
C53 C 0.14855(17) 0.55177(19) 0.73594(7) 0.0420(6) Uani 1 1 d . . . . .
H53 H 0.150361 0.590313 0.756865 0.050 Uiso 1 1 calc R U . . .
C54 C 0.19104(16) 0.75602(16) 0.71528(7) 0.0329(5) Uani 1 1 d . . . . .
C55 C 0.10450(19) 0.7572(2) 0.69974(9) 0.0488(7) Uani 1 1 d . . . . .
H55 H 0.083863 0.712598 0.682912 0.059 Uiso 1 1 calc R U . . .
C56 C 0.0490(2) 0.8240(2) 0.70905(10) 0.0607(8) Uani 1 1 d . . . . .
H56 H -0.010313 0.824608 0.698857 0.073 Uiso 1 1 calc R U . . .
C57 C 0.0789(2) 0.8898(2) 0.73303(9) 0.0595(9) Uani 1 1 d . . . . .
H57 H 0.040550 0.935755 0.739007 0.071 Uiso 1 1 calc R U . . .
C58 C 0.1634(2) 0.88868(19) 0.74809(9) 0.0551(8) Uani 1 1 d . . . . .
H58 H 0.183867 0.933766 0.764708 0.066 Uiso 1 1 calc R U . . .
C59 C 0.2195(2) 0.82205(18) 0.73926(8) 0.0454(6) Uani 1 1 d . . . . .
H59 H 0.278398 0.821828 0.749872 0.055 Uiso 1 1 calc R U . . .
C60 C 0.62305(14) 0.67124(15) 0.53646(6) 0.0276(4) Uani 1 1 d . . . . .
C61 C 0.63740(15) 0.60673(15) 0.50992(6) 0.0315(5) Uani 1 1 d . . . . .
H61 H 0.596601 0.599267 0.488776 0.038 Uiso 1 1 calc R U . . .
C62 C 0.71077(17) 0.55360(17) 0.51424(7) 0.0395(6) Uani 1 1 d . . . . .
H62 H 0.720626 0.510098 0.496010 0.047 Uiso 1 1 calc R U . . .
C63 C 0.76933(16) 0.56401(19) 0.54502(8) 0.0425(6) Uani 1 1 d . . . . .
H63 H 0.819291 0.527052 0.548213 0.051 Uiso 1 1 calc R U . . .
C64 C 0.75586(17) 0.62809(19) 0.57140(7) 0.0430(6) Uani 1 1 d . . . . .
H64 H 0.796775 0.635124 0.592534 0.052 Uiso 1 1 calc R U . . .
C65 C 0.68346(16) 0.68163(17) 0.56713(7) 0.0362(5) Uani 1 1 d . . . . .
H65 H 0.674780 0.725804 0.585200 0.043 Uiso 1 1 calc R U . . .
C66 C 0.47867(15) 0.72383(15) 0.48562(6) 0.0305(5) Uani 1 1 d . . . . .
C67 C 0.50978(18) 0.76982(18) 0.45556(7) 0.0399(6) Uani 1 1 d . . . . .
H67 H 0.555777 0.811100 0.459892 0.048 Uiso 1 1 calc R U . . .
C68 C 0.4739(2) 0.7556(2) 0.41944(8) 0.0536(8) Uani 1 1 d . . . . .
H68 H 0.494295 0.788328 0.399086 0.064 Uiso 1 1 calc R U . . .
C69 C 0.4097(2) 0.6951(2) 0.41276(8) 0.0575(9) Uani 1 1 d . . . . .
H69 H 0.385845 0.685348 0.387751 0.069 Uiso 1 1 calc R U . . .
C70 C 0.3793(2) 0.6479(2) 0.44195(9) 0.0578(8) Uani 1 1 d . . . . .
H70 H 0.334745 0.605385 0.437007 0.069 Uiso 1 1 calc R U . . .
C71 C 0.41299(18) 0.66197(18) 0.47871(8) 0.0431(6) Uani 1 1 d . . . . .
H71 H 0.391380 0.629625 0.498921 0.052 Uiso 1 1 calc R U . . .
C72 C 0.56068(16) 0.84893(15) 0.53841(6) 0.0325(5) Uani 1 1 d . . . . .
C73 C 0.64125(19) 0.87777(18) 0.52738(8) 0.0463(6) Uani 1 1 d . . . . .
H73 H 0.681208 0.837929 0.517281 0.056 Uiso 1 1 calc R U . . .
C74 C 0.6634(2) 0.9649(2) 0.53112(10) 0.0562(8) Uani 1 1 d . . . . .
H74 H 0.719122 0.984523 0.523957 0.067 Uiso 1 1 calc R U . . .
C75 C 0.6054(2) 1.02295(18) 0.54508(8) 0.0515(7) Uani 1 1 d . . . . .
H75 H 0.620529 1.082819 0.547057 0.062 Uiso 1 1 calc R U . . .
C76 C 0.5261(2) 0.99488(18) 0.55617(8) 0.0490(7) Uani 1 1 d . . . . .
H76 H 0.486398 1.035221 0.566126 0.059 Uiso 1 1 calc R U . . .
C77 C 0.50310(18) 0.90809(16) 0.55298(7) 0.0395(6) Uani 1 1 d . . . . .
H77 H 0.447797 0.888934 0.560771 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8549(10) 0.5938(10) 0.7365(2) 0.080(4) Uani 0.51(2) 1 d D . P A 1
H10A H 0.910749 0.566392 0.745148 0.120 Uiso 0.51(2) 1 calc R U P A 1
H10B H 0.807684 0.571645 0.751331 0.120 Uiso 0.51(2) 1 calc R U P A 1
H10C H 0.859696 0.656992 0.739728 0.120 Uiso 0.51(2) 1 calc R U P A 1
C11 C 0.9085(6) 0.6077(12) 0.6729(5) 0.087(4) Uani 0.51(2) 1 d D . P A 1
H11A H 0.964821 0.588595 0.685100 0.130 Uiso 0.51(2) 1 calc R U P A 1
H11B H 0.906148 0.671391 0.672669 0.130 Uiso 0.51(2) 1 calc R U P A 1
H11C H 0.903045 0.585918 0.646919 0.130 Uiso 0.51(2) 1 calc R U P A 1
C12 C 0.8346(9) 0.4741(6) 0.6927(5) 0.078(4) Uani 0.51(2) 1 d D . P A 1
H12A H 0.831338 0.455244 0.666314 0.117 Uiso 0.51(2) 1 calc R U P A 1
H12B H 0.783919 0.451104 0.705141 0.117 Uiso 0.51(2) 1 calc R U P A 1
H12C H 0.889112 0.452228 0.705557 0.117 Uiso 0.51(2) 1 calc R U P A 1
C28 C 0.2113(6) 0.2217(3) 0.60595(17) 0.078(2) Uani 0.604(9) 1 d D . P B 1
H28A H 0.193289 0.250700 0.628760 0.117 Uiso 0.604(9) 1 calc R U P B 1
H28B H 0.275694 0.220972 0.606139 0.117 Uiso 0.604(9) 1 calc R U P B 1
H28C H 0.189018 0.161883 0.605229 0.117 Uiso 0.604(9) 1 calc R U P B 1
C29 C 0.2137(5) 0.2352(3) 0.53646(16) 0.0585(19) Uani 0.604(9) 1 d D . P B 1
H29A H 0.199886 0.172966 0.534654 0.088 Uiso 0.604(9) 1 calc R U P B 1
H29B H 0.277654 0.242915 0.539600 0.088 Uiso 0.604(9) 1 calc R U P B 1
H29C H 0.190921 0.264603 0.513389 0.088 Uiso 0.604(9) 1 calc R U P B 1
C30 C 0.0739(4) 0.2637(5) 0.5670(4) 0.122(5) Uani 0.604(9) 1 d D . P B 1
H30A H 0.058465 0.201845 0.566843 0.183 Uiso 0.604(9) 1 calc R U P B 1
H30B H 0.049453 0.290974 0.543652 0.183 Uiso 0.604(9) 1 calc R U P B 1
H30C H 0.049623 0.292153 0.588668 0.183 Uiso 0.604(9) 1 calc R U P B 1
C10A C 0.8818(11) 0.6258(12) 0.7250(6) 0.115(7) Uani 0.49(2) 1 d D . P A 2
H10D H 0.932633 0.592979 0.735691 0.173 Uiso 0.49(2) 1 calc R U P A 2
H10E H 0.841905 0.638537 0.744798 0.173 Uiso 0.49(2) 1 calc R U P A 2
H10F H 0.901897 0.680388 0.714204 0.173 Uiso 0.49(2) 1 calc R U P A 2
C11A C 0.8901(9) 0.5647(15) 0.6612(3) 0.092(6) Uani 0.49(2) 1 d D . P A 2
H11D H 0.945368 0.535274 0.669075 0.137 Uiso 0.49(2) 1 calc R U P A 2
H11E H 0.902952 0.622939 0.651728 0.137 Uiso 0.49(2) 1 calc R U P A 2
H11F H 0.858602 0.530996 0.641167 0.137 Uiso 0.49(2) 1 calc R U P A 2
C12A C 0.8147(9) 0.4837(8) 0.7090(5) 0.085(5) Uani 0.49(2) 1 d D . P A 2
H12D H 0.785870 0.448710 0.688657 0.128 Uiso 0.49(2) 1 calc R U P A 2
H12E H 0.775787 0.488474 0.729751 0.128 Uiso 0.49(2) 1 calc R U P A 2
H12F H 0.869923 0.455633 0.717995 0.128 Uiso 0.49(2) 1 calc R U P A 2
C28A C 0.2494(7) 0.2080(6) 0.5725(5) 0.108(7) Uani 0.396(9) 1 d D . P B 2
H28D H 0.283382 0.216127 0.596648 0.163 Uiso 0.396(9) 1 calc R U P B 2
H28E H 0.287494 0.218103 0.551792 0.163 Uiso 0.396(9) 1 calc R U P B 2
H28F H 0.226349 0.148507 0.571012 0.163 Uiso 0.396(9) 1 calc R U P B 2
C29A C 0.1327(11) 0.2581(7) 0.5292(3) 0.106(6) Uani 0.396(9) 1 d D . P B 2
H29D H 0.118127 0.196403 0.525754 0.159 Uiso 0.396(9) 1 calc R U P B 2
H29E H 0.175802 0.275111 0.511221 0.159 Uiso 0.396(9) 1 calc R U P B 2
H29F H 0.079259 0.293165 0.524766 0.159 Uiso 0.396(9) 1 calc R U P B 2
C30A C 0.1117(12) 0.2497(8) 0.5979(4) 0.112(6) Uani 0.396(9) 1 d D . P B 2
H30D H 0.057109 0.283154 0.593744 0.167 Uiso 0.396(9) 1 calc R U P B 2
H30E H 0.138850 0.262465 0.622997 0.167 Uiso 0.396(9) 1 calc R U P B 2
H30F H 0.098337 0.187380 0.595924 0.167 Uiso 0.396(9) 1 calc R U P B 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'
P P 0.1023 0.0942 '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
O1 Y1 Si1 86.00(4) . . ?
O1 Y1 O3 95.21(6) . . ?
O1 Y1 O4 85.47(6) . . ?
O1 Y1 N1 75.57(6) . . ?
O1 Y1 N2 104.91(7) . . ?
O2 Y1 Si1 120.94(4) . . ?
O2 Y1 O1 152.65(6) . . ?
O2 Y1 O3 87.44(6) . . ?
O2 Y1 O4 88.30(6) . . ?
O2 Y1 N1 77.39(5) . . ?
O2 Y1 N2 102.06(7) . . ?
O3 Y1 Si1 76.52(4) . . ?
O3 Y1 N1 87.15(5) . . ?
O4 Y1 Si1 111.55(4) . . ?
O4 Y1 O3 171.93(5) . . ?
O4 Y1 N1 85.23(5) . . ?
O4 Y1 N2 93.84(6) . . ?
N1 Y1 Si1 154.17(4) . . ?
N2 Y1 Si1 26.86(5) . . ?
N2 Y1 O3 93.75(6) . . ?
N2 Y1 N1 178.93(6) . . ?
O3 P1 C42 110.02(10) . . ?
O3 P1 C48 110.76(10) . . ?
O3 P1 C54 115.22(10) . . ?
C42 P1 C48 108.54(11) . . ?
C54 P1 C42 107.20(12) . . ?
C54 P1 C48 104.79(11) . . ?
O4 P2 C60 112.55(10) . . ?
O4 P2 C66 110.68(10) . . ?
O4 P2 C72 111.87(10) . . ?
C60 P2 C72 107.27(11) . . ?
C66 P2 C60 105.99(10) . . ?
C66 P2 C72 108.20(11) . . ?
Y1 Si1 H1 72.6(12) . . ?
N2 Si1 Y1 37.81(7) . . ?
N2 Si1 H1 110.3(12) . . ?
N2 Si1 C38 115.11(16) . . ?
N2 Si1 C39 115.60(13) . . ?
C38 Si1 Y1 129.97(13) . . ?
C38 Si1 H1 105.0(11) . . ?
C38 Si1 C39 105.17(17) . . ?
C39 Si1 Y1 124.12(12) . . ?
C39 Si1 H1 104.6(12) . . ?
N2 Si2 H2 106.8 . . ?
N2 Si2 C40 112.96(12) . . ?
N2 Si2 C41 116.6(2) . . ?
C40 Si2 H2 106.8 . . ?
C41 Si2 H2 106.8 . . ?
C41 Si2 C40 106.16(19) . . ?
C1 O1 Y1 146.10(14) . . ?
C37 O2 Y1 140.54(13) . . ?
P1 O3 Y1 169.93(10) . . ?
P2 O4 Y1 164.03(10) . . ?
C15 N1 Y1 107.66(12) . . ?
C15 N1 C16 111.60(16) . . ?
C15 N1 C23 104.54(15) . . ?
C16 N1 Y1 112.60(12) . . ?
C16 N1 C23 112.88(17) . . ?
C23 N1 Y1 107.07(12) . . ?
Si1 N2 Y1 115.33(11) . . ?
Si1 N2 Si2 117.77(12) . . ?
Si2 N2 Y1 124.71(11) . . ?
O1 C1 C2 122.0(2) . . ?
O1 C1 C14 119.35(19) . . ?
C14 C1 C2 118.6(2) . . ?
C1 C2 C3 121.8(2) . . ?
C7 C2 C1 118.2(2) . . ?
C7 C2 C3 119.8(2) . . ?
C4 C3 C2 111.1(2) . . ?
C4 C3 C5 109.8(2) . . ?
C5 C3 C2 108.6(2) . . ?
C6 C3 C2 112.5(2) . . ?
C6 C3 C4 107.5(2) . . ?
C6 C3 C5 107.4(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7 118.0 . . ?
C8 C7 C2 124.1(2) . . ?
C8 C7 H7 118.0 . . ?
C7 C8 C9 121.5(2) . . ?
C7 C8 C13 116.5(2) . . ?
C13 C8 C9 121.9(2) . . ?
C8 C9 C10 110.0(6) . . ?
C11 C9 C8 111.0(5) . . ?
C11 C9 C10 107.3(7) . . ?
C11 C9 C12 109.2(7) . . ?
C12 C9 C8 114.4(5) . . ?
C12 C9 C10 104.4(7) . . ?
C10A C9 C8 111.9(5) . . ?
C11A C9 C8 108.2(4) . . ?
C11A C9 C10A 109.4(7) . . ?
C12A C9 C8 107.8(5) . . ?
C12A C9 C10A 110.0(9) . . ?
C12A C9 C11A 109.4(7) . . ?
C8 C13 H13 118.9 . . ?
C8 C13 C14 122.2(2) . . ?
C14 C13 H13 118.9 . . ?
C1 C14 C15 122.54(19) . . ?
C13 C14 C1 120.0(2) . . ?
C13 C14 C15 116.6(2) . . ?
N1 C15 C14 119.76(17) . . ?
N1 C15 H15A 107.4 . . ?
N1 C15 H15B 107.4 . . ?
C14 C15 H15A 107.4 . . ?
C14 C15 H15B 107.4 . . ?
H15A C15 H15B 106.9 . . ?
N1 C16 H16A 107.5 . . ?
N1 C16 H16B 107.5 . . ?
N1 C16 C17 119.38(18) . . ?
H16A C16 H16B 107.0 . . ?
C17 C16 H16A 107.5 . . ?
C17 C16 H16B 107.5 . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 C22 117.9(2) . . ?
C22 C17 C16 120.4(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
N1 C23 H23A 108.0 . . ?
N1 C23 H23B 108.0 . . ?
N1 C23 C24 117.15(17) . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C25 C24 C23 118.76(19) . . ?
C25 C24 C37 120.6(2) . . ?
C37 C24 C23 120.00(19) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.2(2) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 121.6(2) . . ?
C25 C26 C31 116.5(2) . . ?
C31 C26 C27 121.9(2) . . ?
C26 C27 C28 107.1(3) . . ?
C26 C27 C28A 113.2(4) . . ?
C26 C27 C29A 109.7(5) . . ?
C29 C27 C26 108.7(3) . . ?
C29 C27 C28 106.7(4) . . ?
C29 C27 C30 112.7(6) . . ?
C30 C27 C26 112.6(4) . . ?
C30 C27 C28 108.8(6) . . ?
C29A C27 C28A 102.3(8) . . ?
C30A C27 C26 111.0(5) . . ?
C30A C27 C28A 107.8(9) . . ?
C30A C27 C29A 112.7(9) . . ?
C26 C31 H31 117.9 . . ?
C26 C31 C32 124.3(2) . . ?
C32 C31 H31 117.9 . . ?
C31 C32 C33 120.9(2) . . ?
C31 C32 C37 118.2(2) . . ?
C37 C32 C33 120.8(2) . . ?
C34 C33 C32 112.6(2) . . ?
C34 C33 C36 106.2(2) . . ?
C35 C33 C32 108.9(2) . . ?
C35 C33 C34 107.4(2) . . ?
C35 C33 C36 111.4(2) . . ?
C36 C33 C32 110.3(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 C24 119.05(18) . . ?
O2 C37 C32 122.8(2) . . ?
C24 C37 C32 118.2(2) . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 P1 118.05(19) . . ?
C43 C42 C47 118.8(2) . . ?
C47 C42 P1 123.1(2) . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C49 C48 P1 119.58(17) . . ?
C49 C48 C53 118.9(2) . . ?
C53 C48 P1 121.48(18) . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.3(2) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.3(2) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.7(2) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 H53 119.8 . . ?
C52 C53 C48 120.4(2) . . ?
C52 C53 H53 119.8 . . ?
C55 C54 P1 119.03(19) . . ?
C59 C54 P1 121.9(2) . . ?
C59 C54 C55 119.1(2) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.4(3) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(3) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(3) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.1(3) . . ?
C59 C58 H58 120.0 . . ?
C54 C59 C58 120.9(3) . . ?
C54 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C61 C60 P2 121.39(17) . . ?
C65 C60 P2 119.37(18) . . ?
C65 C60 C61 119.2(2) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.3(2) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.7(2) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.3(2) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.3(2) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 H65 119.9 . . ?
C64 C65 C60 120.2(2) . . ?
C64 C65 H65 119.9 . . ?
C67 C66 P2 121.6(2) . . ?
C71 C66 P2 119.01(19) . . ?
C71 C66 C67 119.3(2) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.1(3) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.5(3) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.3(3) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.5(3) . . ?
C71 C70 H70 119.7 . . ?
C66 C71 H71 120.3 . . ?
C70 C71 C66 119.3(3) . . ?
C70 C71 H71 120.3 . . ?
C73 C72 P2 122.31(19) . . ?
C73 C72 C77 119.3(2) . . ?
C77 C72 P2 118.37(19) . . ?
C72 C73 H73 120.1 . . ?
C72 C73 C74 119.8(3) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.4(3) . . ?
C75 C74 H74 119.8 . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.1(3) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 119.8 . . ?
C75 C76 C77 120.4(3) . . ?
C77 C76 H76 119.8 . . ?
C72 C77 H77 120.0 . . ?
C76 C77 C72 120.1(3) . . ?
C76 C77 H77 120.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9 C11A H11D 109.5 . . ?
C9 C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9 C12A H12D 109.5 . . ?
C9 C12A H12E 109.5 . . ?
C9 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
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 Si1 3.3926(8) . ?
Y1 O1 2.1610(15) . ?
Y1 O2 2.1557(15) . ?
Y1 O3 2.3160(15) . ?
Y1 O4 2.2948(15) . ?
Y1 N1 2.6578(18) . ?
Y1 N2 2.301(2) . ?
P1 O3 1.5060(15) . ?
P1 C42 1.806(2) . ?
P1 C48 1.807(2) . ?
P1 C54 1.796(2) . ?
P2 O4 1.5019(16) . ?
P2 C60 1.797(2) . ?
P2 C66 1.796(2) . ?
P2 C72 1.798(2) . ?
Si1 H1 1.52(3) . ?
Si1 N2 1.696(2) . ?
Si1 C38 1.868(3) . ?
Si1 C39 1.873(3) . ?
Si2 H2 1.5000 . ?
Si2 N2 1.723(2) . ?
Si2 C40 1.865(3) . ?
Si2 C41 1.816(4) . ?
O1 C1 1.332(3) . ?
O2 C37 1.320(3) . ?
N1 C15 1.491(3) . ?
N1 C16 1.493(3) . ?
N1 C23 1.496(3) . ?
C1 C2 1.423(3) . ?
C1 C14 1.411(3) . ?
C2 C3 1.538(4) . ?
C2 C7 1.390(3) . ?
C3 C4 1.536(4) . ?
C3 C5 1.536(4) . ?
C3 C6 1.527(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.390(4) . ?
C8 C9 1.533(3) . ?
C8 C13 1.393(3) . ?
C9 C10 1.546(8) . ?
C9 C11 1.513(9) . ?
C9 C12 1.513(9) . ?
C9 C10A 1.511(9) . ?
C9 C11A 1.509(8) . ?
C9 C12A 1.494(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(3) . ?
C14 C15 1.507(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(3) . ?
C17 C18 1.390(4) . ?
C17 C22 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.507(3) . ?
C24 C25 1.389(3) . ?
C24 C37 1.415(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 C27 1.534(3) . ?
C26 C31 1.388(4) . ?
C27 C28 1.599(7) . ?
C27 C29 1.495(6) . ?
C27 C30 1.495(7) . ?
C27 C28A 1.546(9) . ?
C27 C29A 1.537(9) . ?
C27 C30A 1.450(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(3) . ?
C32 C33 1.538(3) . ?
C32 C37 1.421(3) . ?
C33 C34 1.532(4) . ?
C33 C35 1.524(4) . ?
C33 C36 1.537(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.382(3) . ?
C42 C47 1.392(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.375(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(3) . ?
C48 C53 1.399(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(4) . ?
C54 C59 1.377(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.360(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.383(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.396(3) . ?
C60 C65 1.389(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.384(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.375(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.376(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.390(3) . ?
C66 C71 1.390(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.359(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.371(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.389(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.385(3) . ?
C72 C77 1.387(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.371(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.365(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(4) . ?
C77 H77 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
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
Y1 Si1 N2 Si2 164.0(2) . . . . ?
Y1 O1 C1 C2 172.24(17) . . . . ?
Y1 O1 C1 C14 -5.6(4) . . . . ?
Y1 O2 C37 C24 -39.7(3) . . . . ?
Y1 O2 C37 C32 140.88(18) . . . . ?
Y1 N1 C15 C14 64.9(2) . . . . ?
Y1 N1 C16 C17 177.91(16) . . . . ?
Y1 N1 C23 C24 -66.1(2) . . . . ?
P1 C42 C43 C44 -177.0(2) . . . . ?
P1 C42 C47 C46 177.2(3) . . . . ?
P1 C48 C49 C50 178.53(19) . . . . ?
P1 C48 C53 C52 -177.8(2) . . . . ?
P1 C54 C55 C56 179.7(2) . . . . ?
P1 C54 C59 C58 179.8(2) . . . . ?
P2 C60 C61 C62 -176.92(19) . . . . ?
P2 C60 C65 C64 176.44(19) . . . . ?
P2 C66 C67 C68 178.0(2) . . . . ?
P2 C66 C71 C70 -176.9(2) . . . . ?
P2 C72 C73 C74 177.8(2) . . . . ?
P2 C72 C77 C76 -177.3(2) . . . . ?
O1 C1 C2 C3 -7.4(3) . . . . ?
O1 C1 C2 C7 176.7(2) . . . . ?
O1 C1 C14 C13 -177.3(2) . . . . ?
O1 C1 C14 C15 13.8(3) . . . . ?
O3 P1 C42 C43 5.2(2) . . . . ?
O3 P1 C42 C47 -173.8(2) . . . . ?
O3 P1 C48 C49 2.3(2) . . . . ?
O3 P1 C48 C53 -177.1(2) . . . . ?
O3 P1 C54 C55 79.7(2) . . . . ?
O3 P1 C54 C59 -99.9(2) . . . . ?
O4 P2 C60 C61 105.34(19) . . . . ?
O4 P2 C60 C65 -71.8(2) . . . . ?
O4 P2 C66 C67 156.21(18) . . . . ?
O4 P2 C66 C71 -27.5(2) . . . . ?
O4 P2 C72 C73 154.1(2) . . . . ?
O4 P2 C72 C77 -28.4(2) . . . . ?
N1 C16 C17 C18 86.3(3) . . . . ?
N1 C16 C17 C22 -99.8(3) . . . . ?
N1 C23 C24 C25 -125.1(2) . . . . ?
N1 C23 C24 C37 63.9(3) . . . . ?
C1 C2 C3 C4 63.7(3) . . . . ?
C1 C2 C3 C5 -57.1(3) . . . . ?
C1 C2 C3 C6 -175.8(2) . . . . ?
C1 C2 C7 C8 2.0(4) . . . . ?
C1 C14 C15 N1 -53.6(3) . . . . ?
C2 C1 C14 C13 4.8(3) . . . . ?
C2 C1 C14 C15 -164.1(2) . . . . ?
C2 C7 C8 C9 179.4(2) . . . . ?
C2 C7 C8 C13 2.2(4) . . . . ?
C3 C2 C7 C8 -174.0(2) . . . . ?
C7 C2 C3 C4 -120.4(3) . . . . ?
C7 C2 C3 C5 118.8(3) . . . . ?
C7 C2 C3 C6 0.1(3) . . . . ?
C7 C8 C9 C10 49.6(7) . . . . ?
C7 C8 C9 C11 -69.0(9) . . . . ?
C7 C8 C9 C12 166.8(8) . . . . ?
C7 C8 C9 C10A 18.2(13) . . . . ?
C7 C8 C9 C11A -102.4(11) . . . . ?
C7 C8 C9 C12A 139.4(9) . . . . ?
C7 C8 C13 C14 -3.0(3) . . . . ?
C8 C13 C14 C1 -0.5(3) . . . . ?
C8 C13 C14 C15 169.1(2) . . . . ?
C9 C8 C13 C14 179.8(2) . . . . ?
C13 C8 C9 C10 -133.4(7) . . . . ?
C13 C8 C9 C11 108.0(9) . . . . ?
C13 C8 C9 C12 -16.2(9) . . . . ?
C13 C8 C9 C10A -164.7(13) . . . . ?
C13 C8 C9 C11A 74.7(11) . . . . ?
C13 C8 C9 C12A -43.6(9) . . . . ?
C13 C14 C15 N1 137.1(2) . . . . ?
C14 C1 C2 C3 170.5(2) . . . . ?
C14 C1 C2 C7 -5.5(3) . . . . ?
C15 N1 C16 C17 -60.9(3) . . . . ?
C15 N1 C23 C24 179.83(18) . . . . ?
C16 N1 C15 C14 -59.1(2) . . . . ?
C16 N1 C23 C24 58.3(2) . . . . ?
C16 C17 C18 C19 176.0(2) . . . . ?
C16 C17 C22 C21 -176.2(2) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C17 C22 C21 -2.0(4) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C17 0.8(4) . . . . ?
C22 C17 C18 C19 1.9(4) . . . . ?
C23 N1 C15 C14 178.54(18) . . . . ?
C23 N1 C16 C17 56.5(3) . . . . ?
C23 C24 C25 C26 -173.0(2) . . . . ?
C23 C24 C37 O2 -6.4(3) . . . . ?
C23 C24 C37 C32 173.05(19) . . . . ?
C24 C25 C26 C27 178.3(2) . . . . ?
C24 C25 C26 C31 0.7(3) . . . . ?
C25 C24 C37 O2 -177.25(19) . . . . ?
C25 C24 C37 C32 2.2(3) . . . . ?
C25 C26 C27 C28 52.3(4) . . . . ?
C25 C26 C27 C29 -62.6(4) . . . . ?
C25 C26 C27 C30 171.8(7) . . . . ?
C25 C26 C27 C28A -2.7(8) . . . . ?
C25 C26 C27 C29A -116.2(8) . . . . ?
C25 C26 C27 C30A 118.6(9) . . . . ?
C25 C26 C31 C32 0.3(4) . . . . ?
C26 C31 C32 C33 177.5(2) . . . . ?
C26 C31 C32 C37 -0.1(4) . . . . ?
C27 C26 C31 C32 -177.2(2) . . . . ?
C31 C26 C27 C28 -130.3(4) . . . . ?
C31 C26 C27 C29 114.8(4) . . . . ?
C31 C26 C27 C30 -10.8(7) . . . . ?
C31 C26 C27 C28A 174.7(7) . . . . ?
C31 C26 C27 C29A 61.3(8) . . . . ?
C31 C26 C27 C30A -63.9(10) . . . . ?
C31 C32 C33 C34 4.7(3) . . . . ?
C31 C32 C33 C35 -114.3(3) . . . . ?
C31 C32 C33 C36 123.2(3) . . . . ?
C31 C32 C37 O2 178.3(2) . . . . ?
C31 C32 C37 C24 -1.2(3) . . . . ?
C33 C32 C37 O2 0.7(3) . . . . ?
C33 C32 C37 C24 -178.7(2) . . . . ?
C37 C24 C25 C26 -2.0(3) . . . . ?
C37 C32 C33 C34 -177.8(2) . . . . ?
C37 C32 C33 C35 63.2(3) . . . . ?
C37 C32 C33 C36 -59.3(3) . . . . ?
C38 Si1 N2 Y1 -123.59(15) . . . . ?
C38 Si1 N2 Si2 40.38(19) . . . . ?
C39 Si1 N2 Y1 113.40(16) . . . . ?
C39 Si1 N2 Si2 -82.64(19) . . . . ?
C40 Si2 N2 Y1 -36.15(19) . . . . ?
C40 Si2 N2 Si1 161.53(15) . . . . ?
C41 Si2 N2 Y1 -159.6(2) . . . . ?
C41 Si2 N2 Si1 38.1(3) . . . . ?
C42 P1 O3 Y1 -36.3(6) . . . . ?
C42 P1 C48 C49 -118.6(2) . . . . ?
C42 P1 C48 C53 62.0(2) . . . . ?
C42 P1 C54 C55 -157.5(2) . . . . ?
C42 P1 C54 C59 22.9(2) . . . . ?
C42 C43 C44 C45 -0.8(5) . . . . ?
C43 C42 C47 C46 -1.8(5) . . . . ?
C43 C44 C45 C46 -0.8(6) . . . . ?
C44 C45 C46 C47 1.0(6) . . . . ?
C45 C46 C47 C42 0.2(6) . . . . ?
C47 C42 C43 C44 2.0(4) . . . . ?
C48 P1 O3 Y1 -156.3(6) . . . . ?
C48 P1 C42 C43 126.5(2) . . . . ?
C48 P1 C42 C47 -52.5(3) . . . . ?
C48 P1 C54 C55 -42.3(2) . . . . ?
C48 P1 C54 C59 138.1(2) . . . . ?
C48 C49 C50 C51 -0.1(4) . . . . ?
C49 C48 C53 C52 2.8(4) . . . . ?
C49 C50 C51 C52 1.6(4) . . . . ?
C50 C51 C52 C53 -0.8(4) . . . . ?
C51 C52 C53 C48 -1.4(4) . . . . ?
C53 C48 C49 C50 -2.1(4) . . . . ?
C54 P1 O3 Y1 85.0(6) . . . . ?
C54 P1 C42 C43 -120.8(2) . . . . ?
C54 P1 C42 C47 60.2(3) . . . . ?
C54 P1 C48 C49 127.1(2) . . . . ?
C54 P1 C48 C53 -52.3(2) . . . . ?
C54 C55 C56 C57 1.0(5) . . . . ?
C55 C54 C59 C58 0.3(4) . . . . ?
C55 C56 C57 C58 -0.8(5) . . . . ?
C56 C57 C58 C59 0.4(5) . . . . ?
C57 C58 C59 C54 -0.1(4) . . . . ?
C59 C54 C55 C56 -0.7(4) . . . . ?
C60 P2 O4 Y1 96.3(4) . . . . ?
C60 P2 C66 C67 -81.5(2) . . . . ?
C60 P2 C66 C71 94.8(2) . . . . ?
C60 P2 C72 C73 30.2(3) . . . . ?
C60 P2 C72 C77 -152.3(2) . . . . ?
C60 C61 C62 C63 0.6(4) . . . . ?
C61 C60 C65 C64 -0.8(4) . . . . ?
C61 C62 C63 C64 -0.9(4) . . . . ?
C62 C63 C64 C65 0.3(4) . . . . ?
C63 C64 C65 C60 0.5(4) . . . . ?
C65 C60 C61 C62 0.3(3) . . . . ?
C66 P2 O4 Y1 -145.3(3) . . . . ?
C66 P2 C60 C61 -15.8(2) . . . . ?
C66 P2 C60 C65 167.04(19) . . . . ?
C66 P2 C72 C73 -83.8(2) . . . . ?
C66 P2 C72 C77 93.8(2) . . . . ?
C66 C67 C68 C69 -1.7(4) . . . . ?
C67 C66 C71 C70 -0.6(4) . . . . ?
C67 C68 C69 C70 0.6(5) . . . . ?
C68 C69 C70 C71 0.6(5) . . . . ?
C69 C70 C71 C66 -0.6(5) . . . . ?
C71 C66 C67 C68 1.7(4) . . . . ?
C72 P2 O4 Y1 -24.5(4) . . . . ?
C72 P2 C60 C61 -131.19(19) . . . . ?
C72 P2 C60 C65 51.6(2) . . . . ?
C72 P2 C66 C67 33.3(2) . . . . ?
C72 P2 C66 C71 -150.4(2) . . . . ?
C72 C73 C74 C75 -1.1(5) . . . . ?
C73 C72 C77 C76 0.4(4) . . . . ?
C73 C74 C75 C76 1.4(5) . . . . ?
C74 C75 C76 C77 -0.8(5) . . . . ?
C75 C76 C77 C72 -0.1(4) . . . . ?
C77 C72 C73 C74 0.2(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 854 171 '4 toluene'
2 0.500 0.500 0.000 854 171 '4 toluene'
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 932.1 367.1 ?
2 0.500 0.500 0.000 932.1 367.1 ?
