#------------------------------------------------------------------------------
#$Date: 2020-07-17 22:35:39 +0300 (Fri, 17 Jul 2020) $
#$Revision: 254368 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558610.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_1558610
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 La N2 O4 P2 Si2, 2[C7H8]'
_chemical_formula_sum            'C91 H111 La N2 O4 P2 Si2'
_chemical_formula_weight         1553.84
_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
_atom_sites_solution_primary     direct
_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                 94.563(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.355(2)
_cell_length_b                   15.378(2)
_cell_length_c                   35.734(5)
_cell_measurement_reflns_used    9162
_cell_measurement_temperature    173.21
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.61
_cell_volume                     8411.1(19)
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.21
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.1040
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            152196
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         1.931
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.6207
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1371 before and 0.1251 after correction.
The Ratio of minimum to maximum transmission is 0.8858.
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    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         19424
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0753P)²+5.3901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15883
_reflns_number_total             19424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03507f2.cif
_cod_data_source_block           jrr20190225_1-La(TPPO)2
_cod_original_cell_volume        8411(2)
_cod_database_code               1558610
_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   0.940
_shelx_estimated_absorpt_t_min   0.918
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H,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
 Si2-C41 \\sim Si2-C41A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si2 \\sim C41 \\sim C41A: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
4. Rigid body (RIGU) restrains
 Si2, C41, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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
5. Others
 Sof(H2A)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(1)
 Sof(H2B)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=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)
 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(3)
 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(3)
6.a Ternary CH refined with riding coordinates:
 Si2(H2A), Si2(H2B)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B)
6.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)
6.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), 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), C41(H41A,H41B,H41C),
 C41A(H41D,H41E,H41F)
;
_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
La1 La 0.37662(2) 0.70957(2) 0.61260(2) 0.02401(6) Uani 1 1 d . . . . .
P1 P 0.25560(5) 0.66668(5) 0.70472(2) 0.02912(16) Uani 1 1 d . . . . .
P2 P 0.52737(5) 0.73749(5) 0.53000(2) 0.02920(16) Uani 1 1 d . . . . .
Si1 Si 0.32675(7) 0.91343(6) 0.64057(3) 0.0455(2) Uani 1 1 d . . . . .
H1 H 0.365(3) 0.854(3) 0.6674(11) 0.058(11) Uiso 1 1 d . . . . .
Si2 Si 0.25254(11) 0.88760(11) 0.56234(4) 0.0820(5) Uani 1 1 d D U . . .
H2A H 0.285912 0.976827 0.554362 0.098 Uiso 0.588(10) 1 calc R U P A 3
H2B H 0.165717 0.851121 0.570886 0.098 Uiso 0.412(10) 1 calc R U P A 4
O1 O 0.50936(13) 0.72133(13) 0.64540(6) 0.0309(4) Uani 1 1 d . . . . .
O2 O 0.28300(13) 0.61777(13) 0.58017(6) 0.0322(4) Uani 1 1 d . . . . .
O3 O 0.29171(13) 0.67599(14) 0.66708(6) 0.0318(4) Uani 1 1 d . . . . .
O4 O 0.46243(14) 0.71304(13) 0.55746(6) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.44861(14) 0.54121(15) 0.62310(6) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.31645(19) 0.85595(17) 0.60045(7) 0.0385(6) Uani 1 1 d . . . . .
C1 C 0.58617(18) 0.6857(2) 0.65611(8) 0.0286(6) Uani 1 1 d . . . . .
C2 C 0.6539(2) 0.7348(2) 0.67543(8) 0.0344(7) Uani 1 1 d . . . . .
C3 C 0.6456(2) 0.8328(2) 0.68117(10) 0.0425(8) Uani 1 1 d . . . . .
C4 C 0.5705(2) 0.8544(3) 0.70518(11) 0.0523(10) Uani 1 1 d . . . . .
H4A H 0.515923 0.830382 0.693357 0.078 Uiso 1 1 calc R U . . .
H4B H 0.565036 0.917685 0.707346 0.078 Uiso 1 1 calc R U . . .
H4C H 0.582274 0.829080 0.730232 0.078 Uiso 1 1 calc R U . . .
C5 C 0.6302(3) 0.8771(2) 0.64276(11) 0.0515(9) Uani 1 1 d . . . . .
H5A H 0.680024 0.865938 0.627954 0.077 Uiso 1 1 calc R U . . .
H5B H 0.623719 0.939931 0.646279 0.077 Uiso 1 1 calc R U . . .
H5C H 0.576861 0.853828 0.629519 0.077 Uiso 1 1 calc R U . . .
C6 C 0.7288(2) 0.8724(3) 0.70121(12) 0.0576(10) Uani 1 1 d . . . . .
H6A H 0.738795 0.847070 0.726359 0.086 Uiso 1 1 calc R U . . .
H6B H 0.721685 0.935457 0.703300 0.086 Uiso 1 1 calc R U . . .
H6C H 0.778901 0.859735 0.686732 0.086 Uiso 1 1 calc R U . . .
C7 C 0.7318(2) 0.6917(2) 0.68695(9) 0.0387(7) Uani 1 1 d . . . . .
H7 H 0.776805 0.724120 0.700372 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7473(2) 0.6049(2) 0.67999(9) 0.0377(7) Uani 1 1 d D . . . .
C9 C 0.8346(2) 0.5618(3) 0.69305(10) 0.0470(8) Uani 1 1 d D . . . .
C13 C 0.68170(19) 0.5602(2) 0.65892(8) 0.0328(6) Uani 1 1 d . . . . .
H13 H 0.691381 0.501197 0.652489 0.039 Uiso 1 1 calc R U . . .
C14 C 0.60238(18) 0.59877(18) 0.64694(8) 0.0268(6) Uani 1 1 d . . . . .
C15 C 0.54414(17) 0.54868(19) 0.61847(8) 0.0268(6) Uani 1 1 d . . . . .
H15A H 0.550445 0.575325 0.593611 0.032 Uiso 1 1 calc R U . . .
H15B H 0.567760 0.488885 0.617504 0.032 Uiso 1 1 calc R U . . .
C16 C 0.43056(19) 0.5036(2) 0.65973(8) 0.0311(6) Uani 1 1 d . . . . .
H16A H 0.366508 0.505202 0.661333 0.037 Uiso 1 1 calc R U . . .
H16B H 0.456686 0.542876 0.679487 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4609(2) 0.4121(2) 0.66976(8) 0.0358(7) Uani 1 1 d . . . . .
C18 C 0.5444(2) 0.3955(3) 0.68582(10) 0.0487(9) Uani 1 1 d . . . . .
H18 H 0.584806 0.442035 0.689369 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5700(3) 0.3126(3) 0.69680(12) 0.0632(12) Uani 1 1 d . . . . .
H19 H 0.627362 0.302641 0.707950 0.076 Uiso 1 1 calc R U . . .
C20 C 0.5117(3) 0.2439(3) 0.69151(12) 0.0646(12) Uani 1 1 d . . . . .
H20 H 0.529410 0.186471 0.698337 0.078 Uiso 1 1 calc R U . . .
C21 C 0.4291(3) 0.2596(2) 0.67645(10) 0.0554(10) Uani 1 1 d . . . . .
H21 H 0.388595 0.212928 0.673463 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4034(2) 0.3423(2) 0.66545(9) 0.0416(8) Uani 1 1 d . . . . .
H22 H 0.345484 0.351712 0.654772 0.050 Uiso 1 1 calc R U . . .
C23 C 0.41331(17) 0.48853(19) 0.59031(8) 0.0267(6) Uani 1 1 d . . . . .
H23A H 0.445134 0.432488 0.590981 0.032 Uiso 1 1 calc R U . . .
H23B H 0.427440 0.519233 0.567206 0.032 Uiso 1 1 calc R U . . .
C24 C 0.31648(18) 0.46867(19) 0.58679(8) 0.0284(6) Uani 1 1 d . . . . .
C25 C 0.2901(2) 0.3826(2) 0.58456(8) 0.0327(6) Uani 1 1 d . . . . .
H25 H 0.333118 0.338345 0.588115 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2033(2) 0.3585(2) 0.57732(10) 0.0406(8) Uani 1 1 d D . . . .
C27 C 0.1753(3) 0.2635(3) 0.57307(12) 0.0542(9) Uani 1 1 d D . . . .
C31 C 0.1437(2) 0.4262(2) 0.57202(9) 0.0397(7) Uani 1 1 d . . . . .
H31 H 0.083685 0.411475 0.567396 0.048 Uiso 1 1 calc R U . . .
C32 C 0.16546(19) 0.5145(2) 0.57300(8) 0.0346(7) Uani 1 1 d . . . . .
C33 C 0.0961(2) 0.5852(3) 0.56484(10) 0.0447(8) Uani 1 1 d . . . . .
C34 C 0.0036(2) 0.5485(3) 0.55892(13) 0.0622(11) Uani 1 1 d . . . . .
H34A H 0.000042 0.508417 0.537517 0.093 Uiso 1 1 calc R U . . .
H34B H -0.038034 0.596181 0.553912 0.093 Uiso 1 1 calc R U . . .
H34C H -0.010670 0.517183 0.581539 0.093 Uiso 1 1 calc R U . . .
C35 C 0.1148(2) 0.6323(3) 0.52876(11) 0.0555(10) Uani 1 1 d . . . . .
H35A H 0.172855 0.659175 0.531909 0.083 Uiso 1 1 calc R U . . .
H35B H 0.070649 0.677503 0.523224 0.083 Uiso 1 1 calc R U . . .
H35C H 0.113023 0.590624 0.507988 0.083 Uiso 1 1 calc R U . . .
C36 C 0.0959(2) 0.6485(3) 0.59820(12) 0.0559(10) Uani 1 1 d . . . . .
H36A H 0.080599 0.616806 0.620556 0.084 Uiso 1 1 calc R U . . .
H36B H 0.052938 0.694553 0.592302 0.084 Uiso 1 1 calc R U . . .
H36C H 0.154091 0.674283 0.602996 0.084 Uiso 1 1 calc R U . . .
C37 C 0.25532(18) 0.5361(2) 0.58016(8) 0.0288(6) Uani 1 1 d . . . . .
C38 C 0.2238(3) 0.9555(3) 0.65754(12) 0.0719(14) Uani 1 1 d . . . . .
H38A H 0.180914 0.908336 0.657575 0.108 Uiso 1 1 calc R U . . .
H38B H 0.200840 1.002217 0.640922 0.108 Uiso 1 1 calc R U . . .
H38C H 0.235369 0.978139 0.683085 0.108 Uiso 1 1 calc R U . . .
C39 C 0.4033(3) 1.0076(3) 0.64086(13) 0.0684(13) Uani 1 1 d . . . . .
H39A H 0.409911 1.032950 0.666092 0.103 Uiso 1 1 calc R U . . .
H39B H 0.379834 1.051547 0.622926 0.103 Uiso 1 1 calc R U . . .
H39C H 0.460330 0.987821 0.633727 0.103 Uiso 1 1 calc R U . . .
C40 C 0.2747(3) 0.8250(3) 0.51988(11) 0.0589(10) Uani 1 1 d . . . . .
H40A H 0.268283 0.762756 0.524792 0.088 Uiso 1 1 calc R U . . .
H40B H 0.334438 0.836853 0.513419 0.088 Uiso 1 1 calc R U . . .
H40C H 0.233240 0.842343 0.498951 0.088 Uiso 1 1 calc R U . . .
C42 C 0.1850(2) 0.7536(2) 0.71655(8) 0.0334(6) Uani 1 1 d . . . . .
C43 C 0.0996(2) 0.7542(3) 0.70069(11) 0.0509(9) Uani 1 1 d . . . . .
H43 H 0.078798 0.708192 0.684628 0.061 Uiso 1 1 calc R U . . .
C44 C 0.0447(3) 0.8224(3) 0.70846(13) 0.0633(11) Uani 1 1 d . . . . .
H44 H -0.014020 0.823082 0.697857 0.076 Uiso 1 1 calc R U . . .
C45 C 0.0755(3) 0.8893(3) 0.73158(12) 0.0572(11) Uani 1 1 d . . . . .
H45 H 0.038093 0.936288 0.736689 0.069 Uiso 1 1 calc R U . . .
C46 C 0.1588(3) 0.8882(2) 0.74699(11) 0.0556(10) Uani 1 1 d . . . . .
H46 H 0.179458 0.934219 0.763077 0.067 Uiso 1 1 calc R U . . .
C47 C 0.2139(3) 0.8208(2) 0.73951(10) 0.0445(8) Uani 1 1 d . . . . .
H47 H 0.272368 0.820875 0.750375 0.053 Uiso 1 1 calc R U . . .
C48 C 0.3442(2) 0.6606(2) 0.74110(8) 0.0345(7) Uani 1 1 d . . . . .
C49 C 0.4284(2) 0.6702(2) 0.73089(10) 0.0416(8) Uani 1 1 d . . . . .
H49 H 0.438347 0.683406 0.705615 0.050 Uiso 1 1 calc R U . . .
C50 C 0.4985(3) 0.6606(3) 0.75749(11) 0.0556(10) Uani 1 1 d . . . . .
H50 H 0.556403 0.666094 0.750145 0.067 Uiso 1 1 calc R U . . .
C51 C 0.4856(3) 0.6433(3) 0.79389(12) 0.0601(11) Uani 1 1 d . . . . .
H51 H 0.533987 0.636476 0.811914 0.072 Uiso 1 1 calc R U . . .
C52 C 0.4015(3) 0.6358(3) 0.80445(11) 0.0632(12) Uani 1 1 d . . . . .
H52 H 0.392133 0.624814 0.829982 0.076 Uiso 1 1 calc R U . . .
C53 C 0.3310(3) 0.6442(3) 0.77841(10) 0.0532(10) Uani 1 1 d . . . . .
H53 H 0.273302 0.638690 0.785969 0.064 Uiso 1 1 calc R U . . .
C54 C 0.19112(18) 0.56882(19) 0.70642(8) 0.0286(6) Uani 1 1 d . . . . .
C55 C 0.18714(19) 0.5122(2) 0.67627(9) 0.0344(7) Uani 1 1 d . . . . .
H55 H 0.217249 0.525757 0.654799 0.041 Uiso 1 1 calc R U . . .
C56 C 0.1399(2) 0.4365(2) 0.67720(11) 0.0445(8) Uani 1 1 d . . . . .
H56 H 0.137183 0.398129 0.656298 0.053 Uiso 1 1 calc R U . . .
C57 C 0.0960(2) 0.4156(2) 0.70853(11) 0.0459(8) Uani 1 1 d . . . . .
H57 H 0.064106 0.362766 0.709272 0.055 Uiso 1 1 calc R U . . .
C58 C 0.0990(2) 0.4720(2) 0.73841(10) 0.0447(8) Uani 1 1 d . . . . .
H58 H 0.068982 0.458023 0.759860 0.054 Uiso 1 1 calc R U . . .
C59 C 0.1452(2) 0.5487(2) 0.73753(9) 0.0388(7) Uani 1 1 d . . . . .
H59 H 0.145872 0.587963 0.758085 0.047 Uiso 1 1 calc R U . . .
C60 C 0.5623(2) 0.8484(2) 0.53630(9) 0.0354(7) Uani 1 1 d . . . . .
C61 C 0.6424(2) 0.8773(2) 0.52624(11) 0.0483(9) Uani 1 1 d . . . . .
H61 H 0.682065 0.837740 0.516246 0.058 Uiso 1 1 calc R U . . .
C62 C 0.6644(3) 0.9638(3) 0.53079(13) 0.0609(11) Uani 1 1 d . . . . .
H62 H 0.719899 0.983555 0.524359 0.073 Uiso 1 1 calc R U . . .
C63 C 0.6065(3) 1.0217(3) 0.54460(11) 0.0554(10) Uani 1 1 d . . . . .
H63 H 0.621766 1.081355 0.547319 0.067 Uiso 1 1 calc R U . . .
C64 C 0.5276(3) 0.9937(2) 0.55433(11) 0.0526(10) Uani 1 1 d . . . . .
H64 H 0.487755 1.033784 0.563815 0.063 Uiso 1 1 calc R U . . .
C65 C 0.5048(2) 0.9066(2) 0.55047(9) 0.0414(8) Uani 1 1 d . . . . .
H65 H 0.449768 0.887094 0.557559 0.050 Uiso 1 1 calc R U . . .
C66 C 0.62334(19) 0.6704(2) 0.53430(8) 0.0296(6) Uani 1 1 d . . . . .
C67 C 0.6395(2) 0.6080(2) 0.50764(9) 0.0363(7) Uani 1 1 d . . . . .
H67 H 0.600850 0.602559 0.485644 0.044 Uiso 1 1 calc R U . . .
C68 C 0.7110(2) 0.5540(2) 0.51276(10) 0.0453(8) Uani 1 1 d . . . . .
H68 H 0.721927 0.511603 0.494363 0.054 Uiso 1 1 calc R U . . .
C69 C 0.7666(2) 0.5620(3) 0.54486(10) 0.0455(8) Uani 1 1 d . . . . .
H69 H 0.816000 0.524872 0.548613 0.055 Uiso 1 1 calc R U . . .
C70 C 0.7509(2) 0.6232(3) 0.57131(10) 0.0481(9) Uani 1 1 d . . . . .
H70 H 0.789615 0.628180 0.593304 0.058 Uiso 1 1 calc R U . . .
C71 C 0.6800(2) 0.6773(2) 0.56643(9) 0.0413(7) Uani 1 1 d . . . . .
H71 H 0.669680 0.719505 0.584996 0.050 Uiso 1 1 calc R U . . .
C72 C 0.4806(2) 0.7251(2) 0.48274(8) 0.0342(7) Uani 1 1 d . . . . .
C73 C 0.5119(3) 0.7712(2) 0.45306(9) 0.0438(8) Uani 1 1 d . . . . .
H73 H 0.558348 0.811536 0.457578 0.053 Uiso 1 1 calc R U . . .
C74 C 0.4749(3) 0.7578(3) 0.41690(10) 0.0575(11) Uani 1 1 d . . . . .
H74 H 0.494847 0.790360 0.396672 0.069 Uiso 1 1 calc R U . . .
C75 C 0.4101(3) 0.6982(3) 0.41029(12) 0.0635(12) Uani 1 1 d . . . . .
H75 H 0.385621 0.689000 0.385354 0.076 Uiso 1 1 calc R U . . .
C76 C 0.3799(3) 0.6515(3) 0.43899(12) 0.0597(11) Uani 1 1 d . . . . .
H76 H 0.335353 0.609299 0.433888 0.072 Uiso 1 1 calc R U . . .
C77 C 0.4138(2) 0.6654(2) 0.47549(10) 0.0455(8) Uani 1 1 d . . . . .
H77 H 0.391465 0.634062 0.495537 0.055 Uiso 1 1 calc R U . . .
C10 C 0.8167(11) 0.4725(10) 0.7077(7) 0.089(5) Uani 0.51(3) 1 d D . P B 1
H10A H 0.785528 0.438011 0.687857 0.133 Uiso 0.51(3) 1 calc R U P B 1
H10B H 0.780818 0.477263 0.729124 0.133 Uiso 0.51(3) 1 calc R U P B 1
H10C H 0.872111 0.443916 0.715794 0.133 Uiso 0.51(3) 1 calc R U P B 1
C11 C 0.8889(12) 0.5552(19) 0.6600(4) 0.105(8) Uani 0.51(3) 1 d D . P B 1
H11A H 0.945970 0.530104 0.668167 0.158 Uiso 0.51(3) 1 calc R U P B 1
H11B H 0.897099 0.613328 0.649623 0.158 Uiso 0.51(3) 1 calc R U P B 1
H11C H 0.859140 0.517951 0.640805 0.158 Uiso 0.51(3) 1 calc R U P B 1
C12 C 0.8837(14) 0.6159(15) 0.7234(8) 0.132(9) Uani 0.51(3) 1 d D . P B 1
H12A H 0.936862 0.585166 0.732818 0.198 Uiso 0.51(3) 1 calc R U P B 1
H12B H 0.846413 0.625370 0.744055 0.198 Uiso 0.51(3) 1 calc R U P B 1
H12C H 0.899364 0.672129 0.712906 0.198 Uiso 0.51(3) 1 calc R U P B 1
C28 C 0.2546(7) 0.1947(6) 0.5786(5) 0.086(5) Uani 0.451(13) 1 d D . P C 1
H28A H 0.300818 0.211154 0.562550 0.129 Uiso 0.451(13) 1 calc R U P C 1
H28B H 0.233160 0.136439 0.571725 0.129 Uiso 0.451(13) 1 calc R U P C 1
H28C H 0.278144 0.194846 0.604926 0.129 Uiso 0.451(13) 1 calc R U P C 1
C29 C 0.1352(12) 0.2470(8) 0.5323(3) 0.090(5) Uani 0.451(13) 1 d D . P C 1
H29A H 0.079509 0.278009 0.528287 0.135 Uiso 0.451(13) 1 calc R U P C 1
H29B H 0.125422 0.184564 0.528541 0.135 Uiso 0.451(13) 1 calc R U P C 1
H29C H 0.175570 0.268124 0.514408 0.135 Uiso 0.451(13) 1 calc R U P C 1
C30 C 0.1113(12) 0.2399(12) 0.5997(5) 0.113(7) Uani 0.451(13) 1 d D . P C 1
H30A H 0.092228 0.179739 0.595211 0.169 Uiso 0.451(13) 1 calc R U P C 1
H30B H 0.060697 0.278830 0.596313 0.169 Uiso 0.451(13) 1 calc R U P C 1
H30C H 0.138072 0.245432 0.625428 0.169 Uiso 0.451(13) 1 calc R U P C 1
C10A C 0.8333(10) 0.4641(6) 0.6900(6) 0.072(4) Uani 0.49(3) 1 d D . P B 2
H10D H 0.822509 0.447231 0.663607 0.108 Uiso 0.49(3) 1 calc R U P B 2
H10E H 0.786730 0.440801 0.704373 0.108 Uiso 0.49(3) 1 calc R U P B 2
H10F H 0.889692 0.440677 0.700103 0.108 Uiso 0.49(3) 1 calc R U P B 2
C11A C 0.9076(7) 0.6009(14) 0.6728(5) 0.084(5) Uani 0.49(3) 1 d D . P B 2
H11D H 0.963678 0.577334 0.683259 0.125 Uiso 0.49(3) 1 calc R U P B 2
H11E H 0.907506 0.664191 0.675899 0.125 Uiso 0.49(3) 1 calc R U P B 2
H11F H 0.899202 0.586521 0.646022 0.125 Uiso 0.49(3) 1 calc R U P B 2
C12A C 0.8569(12) 0.5805(11) 0.7352(3) 0.075(4) Uani 0.49(3) 1 d D . P B 2
H12D H 0.906653 0.544558 0.744564 0.112 Uiso 0.49(3) 1 calc R U P B 2
H12E H 0.806233 0.566692 0.749182 0.112 Uiso 0.49(3) 1 calc R U P B 2
H12F H 0.871855 0.642075 0.738652 0.112 Uiso 0.49(3) 1 calc R U P B 2
C28A C 0.2225(9) 0.2144(6) 0.6064(3) 0.087(4) Uani 0.549(13) 1 d D . P C 2
H28D H 0.285790 0.221657 0.605792 0.131 Uiso 0.549(13) 1 calc R U P C 2
H28E H 0.207752 0.152481 0.604575 0.131 Uiso 0.549(13) 1 calc R U P C 2
H28F H 0.203965 0.237882 0.629986 0.131 Uiso 0.549(13) 1 calc R U P C 2
C29A C 0.2114(9) 0.2305(6) 0.5384(3) 0.082(4) Uani 0.549(13) 1 d D . P C 2
H29D H 0.185564 0.262950 0.516675 0.123 Uiso 0.549(13) 1 calc R U P C 2
H29E H 0.197417 0.168652 0.535329 0.123 Uiso 0.549(13) 1 calc R U P C 2
H29F H 0.274930 0.238263 0.540408 0.123 Uiso 0.549(13) 1 calc R U P C 2
C30A C 0.0794(7) 0.2548(10) 0.5753(6) 0.138(8) Uani 0.549(13) 1 d D . P C 2
H30D H 0.062295 0.284497 0.597843 0.207 Uiso 0.549(13) 1 calc R U P C 2
H30E H 0.064050 0.193043 0.576548 0.207 Uiso 0.549(13) 1 calc R U P C 2
H30F H 0.048711 0.280988 0.553000 0.207 Uiso 0.549(13) 1 calc R U P C 2
C41 C 0.1420(5) 0.9039(9) 0.5655(3) 0.114(5) Uani 0.588(10) 1 d D . P A 3
H41A H 0.114817 0.849270 0.572561 0.170 Uiso 0.588(10) 1 calc R U P A 3
H41B H 0.115107 0.923391 0.541136 0.170 Uiso 0.588(10) 1 calc R U P A 3
H41C H 0.133412 0.948226 0.584540 0.170 Uiso 0.588(10) 1 calc R U P A 3
C41A C 0.2261(10) 0.9917(6) 0.5520(3) 0.087(5) Uani 0.412(10) 1 d D U P A 4
H41D H 0.187563 0.993658 0.528826 0.131 Uiso 0.412(10) 1 calc R U P A 4
H41E H 0.279367 1.024906 0.548655 0.131 Uiso 0.412(10) 1 calc R U P A 4
H41F H 0.195983 1.016998 0.572608 0.131 Uiso 0.412(10) 1 calc R U P A 4
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'
La La -0.2871 2.4523 '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'
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 La1 Si1 89.35(5) . . ?
O1 La1 O3 96.73(7) . . ?
O1 La1 O4 84.03(8) . . ?
O1 La1 N1 71.33(7) . . ?
O1 La1 N2 109.07(9) . . ?
O2 La1 Si1 125.22(5) . . ?
O2 La1 O1 144.91(7) . . ?
O2 La1 O3 85.42(7) . . ?
O2 La1 O4 87.84(8) . . ?
O2 La1 N1 73.91(7) . . ?
O2 La1 N2 105.42(9) . . ?
O3 La1 Si1 79.42(5) . . ?
O3 La1 N1 85.96(7) . . ?
O4 La1 Si1 111.34(5) . . ?
O4 La1 O3 169.24(7) . . ?
O4 La1 N1 84.11(7) . . ?
O4 La1 N2 93.24(8) . . ?
N1 La1 Si1 154.26(5) . . ?
N2 La1 Si1 27.94(7) . . ?
N2 La1 O3 96.63(8) . . ?
N2 La1 N1 177.28(7) . . ?
O3 P1 C42 114.42(14) . . ?
O3 P1 C48 109.78(13) . . ?
O3 P1 C54 110.62(13) . . ?
C42 P1 C48 107.67(15) . . ?
C42 P1 C54 105.69(14) . . ?
C54 P1 C48 108.43(14) . . ?
O4 P2 C60 111.28(13) . . ?
O4 P2 C66 112.55(13) . . ?
O4 P2 C72 110.65(15) . . ?
C66 P2 C60 107.45(15) . . ?
C72 P2 C60 108.17(15) . . ?
C72 P2 C66 106.51(14) . . ?
La1 Si1 H1 61.0(16) . . ?
N2 Si1 La1 43.26(9) . . ?
N2 Si1 H1 104.3(16) . . ?
N2 Si1 C38 116.0(2) . . ?
N2 Si1 C39 115.45(17) . . ?
C38 Si1 La1 129.53(17) . . ?
C38 Si1 H1 108.7(16) . . ?
C38 Si1 C39 106.3(2) . . ?
C39 Si1 La1 124.18(15) . . ?
C39 Si1 H1 105.6(16) . . ?
N2 Si2 H2A 103.4 . . ?
N2 Si2 H2B 101.4 . . ?
N2 Si2 C40 112.26(17) . . ?
N2 Si2 C41 120.1(4) . . ?
C40 Si2 H2A 103.4 . . ?
C40 Si2 H2B 101.4 . . ?
C41 Si2 H2A 103.4 . . ?
C41 Si2 C40 112.0(4) . . ?
C41A Si2 H2B 101.4 . . ?
C41A Si2 N2 124.4(5) . . ?
C41A Si2 C40 111.8(4) . . ?
C1 O1 La1 148.58(18) . . ?
C37 O2 La1 141.29(18) . . ?
P1 O3 La1 167.60(13) . . ?
P2 O4 La1 162.97(14) . . ?
C15 N1 La1 106.97(16) . . ?
C16 N1 La1 112.18(16) . . ?
C16 N1 C15 112.5(2) . . ?
C16 N1 C23 113.7(2) . . ?
C23 N1 La1 106.23(15) . . ?
C23 N1 C15 104.7(2) . . ?
Si1 N2 La1 108.81(13) . . ?
Si1 N2 Si2 123.12(16) . . ?
Si2 N2 La1 126.39(15) . . ?
O1 C1 C2 121.3(3) . . ?
O1 C1 C14 119.7(3) . . ?
C14 C1 C2 118.9(3) . . ?
C1 C2 C3 121.6(3) . . ?
C7 C2 C1 117.8(3) . . ?
C7 C2 C3 120.4(3) . . ?
C2 C3 C4 111.4(3) . . ?
C2 C3 C5 109.1(3) . . ?
C2 C3 C6 112.1(3) . . ?
C4 C3 C5 109.6(3) . . ?
C4 C3 C6 106.8(3) . . ?
C5 C3 C6 107.7(3) . . ?
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 124.0(3) . . ?
C8 C7 H7 118.0 . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 C13 116.6(3) . . ?
C13 C8 C9 121.9(3) . . ?
C8 C9 C12A 109.6(7) . . ?
C10 C9 C8 108.7(7) . . ?
C10 C9 C12 110.2(10) . . ?
C11 C9 C8 108.5(6) . . ?
C11 C9 C10 110.0(9) . . ?
C11 C9 C12 108.9(9) . . ?
C12 C9 C8 110.6(6) . . ?
C10A C9 C8 113.7(6) . . ?
C10A C9 C11A 111.7(8) . . ?
C10A C9 C12A 104.8(7) . . ?
C11A C9 C8 110.3(6) . . ?
C11A C9 C12A 106.2(8) . . ?
C8 C13 H13 118.9 . . ?
C8 C13 C14 122.3(3) . . ?
C14 C13 H13 118.9 . . ?
C1 C14 C15 122.4(2) . . ?
C13 C14 C1 120.1(3) . . ?
C13 C14 C15 116.5(3) . . ?
N1 C15 C14 119.9(2) . . ?
N1 C15 H15A 107.3 . . ?
N1 C15 H15B 107.3 . . ?
C14 C15 H15A 107.3 . . ?
C14 C15 H15B 107.3 . . ?
H15A C15 H15B 106.9 . . ?
N1 C16 H16A 107.4 . . ?
N1 C16 H16B 107.4 . . ?
N1 C16 C17 119.8(2) . . ?
H16A C16 H16B 106.9 . . ?
C17 C16 H16A 107.4 . . ?
C17 C16 H16B 107.4 . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 C22 117.5(3) . . ?
C22 C17 C16 120.6(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
N1 C23 H23A 107.8 . . ?
N1 C23 H23B 107.8 . . ?
N1 C23 C24 117.9(2) . . ?
H23A C23 H23B 107.2 . . ?
C24 C23 H23A 107.8 . . ?
C24 C23 H23B 107.8 . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 C37 120.5(3) . . ?
C37 C24 C23 120.2(3) . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.6(3) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C27 122.2(3) . . ?
C25 C26 C31 116.0(3) . . ?
C31 C26 C27 121.8(3) . . ?
C26 C27 C28 114.3(5) . . ?
C26 C27 C29 109.7(5) . . ?
C26 C27 C28A 106.3(4) . . ?
C29 C27 C28 104.3(8) . . ?
C30 C27 C26 111.7(8) . . ?
C30 C27 C28 107.2(9) . . ?
C30 C27 C29 109.3(10) . . ?
C29A C27 C26 106.8(4) . . ?
C29A C27 C28A 107.0(7) . . ?
C29A C27 C30A 116.7(8) . . ?
C30A C27 C26 110.7(7) . . ?
C30A C27 C28A 108.7(9) . . ?
C26 C31 H31 117.6 . . ?
C26 C31 C32 124.8(3) . . ?
C32 C31 H31 117.6 . . ?
C31 C32 C33 121.5(3) . . ?
C31 C32 C37 117.3(3) . . ?
C37 C32 C33 121.1(3) . . ?
C32 C33 C36 110.2(3) . . ?
C34 C33 C32 112.8(3) . . ?
C34 C33 C36 106.4(3) . . ?
C35 C33 C32 108.8(3) . . ?
C35 C33 C34 107.1(3) . . ?
C35 C33 C36 111.5(4) . . ?
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 119.3(3) . . ?
O2 C37 C32 121.9(3) . . ?
C24 C37 C32 118.9(3) . . ?
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 . . ?
C43 C42 P1 118.6(3) . . ?
C47 C42 P1 122.1(3) . . ?
C47 C42 C43 119.3(3) . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.5(4) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 120.7(4) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 P1 118.2(2) . . ?
C49 C48 C53 119.1(3) . . ?
C53 C48 P1 122.7(3) . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.1(3) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.8(4) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.4(4) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.7(4) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 H53 120.0 . . ?
C52 C53 C48 119.9(4) . . ?
C52 C53 H53 120.0 . . ?
C55 C54 P1 119.3(2) . . ?
C55 C54 C59 119.1(3) . . ?
C59 C54 P1 121.6(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.3 . . ?
C58 C57 C56 119.5(3) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(3) . . ?
C59 C58 H58 119.7 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.0(3) . . ?
C58 C59 H59 120.0 . . ?
C61 C60 P2 122.3(3) . . ?
C65 C60 P2 117.9(2) . . ?
C65 C60 C61 119.7(3) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.6(3) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.5(4) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.1(4) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.3(4) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 C64 119.9(3) . . ?
C60 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 P2 121.9(2) . . ?
C67 C66 C71 119.1(3) . . ?
C71 C66 P2 118.9(2) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.7(3) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.4(3) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.3(3) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.8(3) . . ?
C71 C70 H70 119.6 . . ?
C66 C71 H71 120.1 . . ?
C70 C71 C66 119.9(3) . . ?
C70 C71 H71 120.1 . . ?
C73 C72 P2 121.9(3) . . ?
C77 C72 P2 118.8(3) . . ?
C77 C72 C73 119.3(3) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 C72 119.7(4) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.2(4) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.8(4) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(4) . . ?
C77 C76 H76 119.9 . . ?
C72 C77 H77 120.1 . . ?
C76 C77 C72 119.8(4) . . ?
C76 C77 H77 120.1 . . ?
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 . . ?
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 . . ?
Si2 C41A H41D 109.5 . . ?
Si2 C41A H41E 109.5 . . ?
Si2 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 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
La1 Si1 3.3964(10) . ?
La1 O1 2.276(2) . ?
La1 O2 2.267(2) . ?
La1 O3 2.4821(19) . ?
La1 O4 2.456(2) . ?
La1 N1 2.828(2) . ?
La1 N2 2.459(3) . ?
P1 O3 1.502(2) . ?
P1 C42 1.792(3) . ?
P1 C48 1.808(3) . ?
P1 C54 1.805(3) . ?
P2 O4 1.502(2) . ?
P2 C60 1.797(3) . ?
P2 C66 1.795(3) . ?
P2 C72 1.792(3) . ?
Si1 H1 1.41(4) . ?
Si1 N2 1.681(3) . ?
Si1 C38 1.853(4) . ?
Si1 C39 1.865(4) . ?
Si2 H2A 1.5000 . ?
Si2 H2B 1.5000 . ?
Si2 N2 1.686(3) . ?
Si2 C40 1.851(4) . ?
Si2 C41 1.728(8) . ?
Si2 C41A 1.685(8) . ?
O1 C1 1.329(4) . ?
O2 C37 1.325(4) . ?
N1 C15 1.494(3) . ?
N1 C16 1.477(4) . ?
N1 C23 1.491(3) . ?
C1 C2 1.420(4) . ?
C1 C14 1.403(4) . ?
C2 C3 1.527(5) . ?
C2 C7 1.401(5) . ?
C3 C4 1.528(5) . ?
C3 C5 1.534(5) . ?
C3 C6 1.539(5) . ?
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 1.382(5) . ?
C8 C9 1.535(4) . ?
C8 C13 1.391(4) . ?
C9 C10 1.504(10) . ?
C9 C11 1.501(10) . ?
C9 C12 1.519(10) . ?
C9 C10A 1.506(10) . ?
C9 C11A 1.507(10) . ?
C9 C12A 1.546(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(4) . ?
C14 C15 1.511(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(4) . ?
C17 C18 1.385(5) . ?
C17 C22 1.391(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.359(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.513(4) . ?
C24 C25 1.384(4) . ?
C24 C37 1.407(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(4) . ?
C26 C27 1.526(5) . ?
C26 C31 1.390(5) . ?
C27 C28 1.614(9) . ?
C27 C29 1.557(10) . ?
C27 C30 1.468(11) . ?
C27 C28A 1.541(9) . ?
C27 C29A 1.485(8) . ?
C27 C30A 1.487(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(5) . ?
C32 C33 1.534(5) . ?
C32 C37 1.423(4) . ?
C33 C34 1.529(5) . ?
C33 C35 1.526(6) . ?
C33 C36 1.538(5) . ?
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 . ?
C42 C43 1.387(5) . ?
C42 C47 1.371(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.351(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.377(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(4) . ?
C48 C53 1.388(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.358(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(4) . ?
C54 C59 1.397(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.374(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.374(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.379(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.382(5) . ?
C60 C65 1.381(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.357(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.387(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.389(4) . ?
C66 C71 1.388(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.378(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.369(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.371(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.392(5) . ?
C72 C77 1.386(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.384(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.359(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.364(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(5) . ?
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 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 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
La1 Si1 N2 Si2 166.1(3) . . . . ?
La1 O1 C1 C2 171.7(2) . . . . ?
La1 O1 C1 C14 -5.7(5) . . . . ?
La1 O2 C37 C24 -43.5(4) . . . . ?
La1 O2 C37 C32 137.6(3) . . . . ?
La1 N1 C15 C14 67.4(3) . . . . ?
La1 N1 C16 C17 177.6(2) . . . . ?
La1 N1 C23 C24 -67.2(3) . . . . ?
P1 C42 C43 C44 -177.8(3) . . . . ?
P1 C42 C47 C46 177.7(3) . . . . ?
P1 C48 C49 C50 -176.0(3) . . . . ?
P1 C48 C53 C52 176.6(3) . . . . ?
P1 C54 C55 C56 178.7(2) . . . . ?
P1 C54 C59 C58 -177.8(3) . . . . ?
P2 C60 C61 C62 178.2(3) . . . . ?
P2 C60 C65 C64 -177.3(3) . . . . ?
P2 C66 C67 C68 -176.1(3) . . . . ?
P2 C66 C71 C70 176.1(3) . . . . ?
P2 C72 C73 C74 178.5(3) . . . . ?
P2 C72 C77 C76 -176.7(3) . . . . ?
O1 C1 C2 C3 -6.6(4) . . . . ?
O1 C1 C2 C7 177.7(3) . . . . ?
O1 C1 C14 C13 -178.2(3) . . . . ?
O1 C1 C14 C15 13.3(4) . . . . ?
O3 P1 C42 C43 78.5(3) . . . . ?
O3 P1 C42 C47 -99.0(3) . . . . ?
O3 P1 C48 C49 3.8(3) . . . . ?
O3 P1 C48 C53 -174.2(3) . . . . ?
O3 P1 C54 C55 4.9(3) . . . . ?
O3 P1 C54 C59 -175.3(2) . . . . ?
O4 P2 C60 C61 154.0(3) . . . . ?
O4 P2 C60 C65 -28.4(3) . . . . ?
O4 P2 C66 C67 107.6(3) . . . . ?
O4 P2 C66 C71 -68.1(3) . . . . ?
O4 P2 C72 C73 156.1(3) . . . . ?
O4 P2 C72 C77 -26.6(3) . . . . ?
N1 C16 C17 C18 85.8(4) . . . . ?
N1 C16 C17 C22 -98.7(3) . . . . ?
N1 C23 C24 C25 -123.4(3) . . . . ?
N1 C23 C24 C37 66.2(4) . . . . ?
C1 C2 C3 C4 63.0(4) . . . . ?
C1 C2 C3 C5 -58.1(4) . . . . ?
C1 C2 C3 C6 -177.4(3) . . . . ?
C1 C2 C7 C8 1.4(5) . . . . ?
C1 C14 C15 N1 -55.5(4) . . . . ?
C2 C1 C14 C13 4.3(4) . . . . ?
C2 C1 C14 C15 -164.2(3) . . . . ?
C2 C7 C8 C9 179.3(3) . . . . ?
C2 C7 C8 C13 2.6(5) . . . . ?
C3 C2 C7 C8 -174.3(3) . . . . ?
C7 C2 C3 C4 -121.4(3) . . . . ?
C7 C2 C3 C5 117.4(3) . . . . ?
C7 C2 C3 C6 -1.8(4) . . . . ?
C7 C8 C9 C10 139.4(11) . . . . ?
C7 C8 C9 C11 -101.1(14) . . . . ?
C7 C8 C9 C12 18.2(16) . . . . ?
C7 C8 C9 C10A 168.3(10) . . . . ?
C7 C8 C9 C11A -65.3(11) . . . . ?
C7 C8 C9 C12A 51.3(8) . . . . ?
C7 C8 C13 C14 -3.2(5) . . . . ?
C8 C13 C14 C1 -0.2(5) . . . . ?
C8 C13 C14 C15 169.0(3) . . . . ?
C9 C8 C13 C14 -179.9(3) . . . . ?
C13 C8 C9 C10 -44.1(11) . . . . ?
C13 C8 C9 C11 75.5(14) . . . . ?
C13 C8 C9 C12 -165.2(16) . . . . ?
C13 C8 C9 C10A -15.1(11) . . . . ?
C13 C8 C9 C11A 111.2(11) . . . . ?
C13 C8 C9 C12A -132.2(8) . . . . ?
C13 C14 C15 N1 135.6(3) . . . . ?
C14 C1 C2 C3 170.8(3) . . . . ?
C14 C1 C2 C7 -4.8(4) . . . . ?
C15 N1 C16 C17 -61.7(3) . . . . ?
C15 N1 C23 C24 179.8(2) . . . . ?
C16 N1 C15 C14 -56.2(3) . . . . ?
C16 N1 C23 C24 56.6(3) . . . . ?
C16 C17 C18 C19 176.3(3) . . . . ?
C16 C17 C22 C21 -176.4(3) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C17 C22 C21 -0.7(5) . . . . ?
C18 C19 C20 C21 -1.8(6) . . . . ?
C19 C20 C21 C22 1.8(6) . . . . ?
C20 C21 C22 C17 -0.6(5) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
C23 N1 C15 C14 179.9(2) . . . . ?
C23 N1 C16 C17 57.1(3) . . . . ?
C23 C24 C25 C26 -173.0(3) . . . . ?
C23 C24 C37 O2 -5.6(4) . . . . ?
C23 C24 C37 C32 173.3(3) . . . . ?
C24 C25 C26 C27 177.0(3) . . . . ?
C24 C25 C26 C31 0.6(5) . . . . ?
C25 C24 C37 O2 -175.8(3) . . . . ?
C25 C24 C37 C32 3.1(4) . . . . ?
C25 C26 C27 C28 1.3(9) . . . . ?
C25 C26 C27 C29 -115.3(8) . . . . ?
C25 C26 C27 C30 123.3(10) . . . . ?
C25 C26 C27 C28A 47.6(7) . . . . ?
C25 C26 C27 C29A -66.4(7) . . . . ?
C25 C26 C27 C30A 165.5(10) . . . . ?
C25 C26 C31 C32 0.9(5) . . . . ?
C26 C31 C32 C33 176.8(3) . . . . ?
C26 C31 C32 C37 -0.4(5) . . . . ?
C27 C26 C31 C32 -175.5(3) . . . . ?
C31 C26 C27 C28 177.5(8) . . . . ?
C31 C26 C27 C29 60.9(9) . . . . ?
C31 C26 C27 C30 -60.5(10) . . . . ?
C31 C26 C27 C28A -136.2(7) . . . . ?
C31 C26 C27 C29A 109.8(7) . . . . ?
C31 C26 C27 C30A -18.3(10) . . . . ?
C31 C32 C33 C34 4.4(5) . . . . ?
C31 C32 C33 C35 -114.3(4) . . . . ?
C31 C32 C33 C36 123.1(4) . . . . ?
C31 C32 C37 O2 177.3(3) . . . . ?
C31 C32 C37 C24 -1.6(4) . . . . ?
C33 C32 C37 O2 0.1(4) . . . . ?
C33 C32 C37 C24 -178.8(3) . . . . ?
C37 C24 C25 C26 -2.6(5) . . . . ?
C37 C32 C33 C34 -178.5(3) . . . . ?
C37 C32 C33 C35 62.8(4) . . . . ?
C37 C32 C33 C36 -59.8(4) . . . . ?
C38 Si1 N2 La1 -121.04(18) . . . . ?
C38 Si1 N2 Si2 45.0(3) . . . . ?
C39 Si1 N2 La1 113.7(2) . . . . ?
C39 Si1 N2 Si2 -80.2(3) . . . . ?
C40 Si2 N2 La1 -29.7(3) . . . . ?
C40 Si2 N2 Si1 166.8(2) . . . . ?
C42 P1 O3 La1 87.4(7) . . . . ?
C42 P1 C48 C49 -121.3(3) . . . . ?
C42 P1 C48 C53 60.7(3) . . . . ?
C42 P1 C54 C55 129.2(2) . . . . ?
C42 P1 C54 C59 -50.9(3) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C43 C42 C47 C46 0.3(5) . . . . ?
C43 C44 C45 C46 -0.6(7) . . . . ?
C44 C45 C46 C47 0.6(6) . . . . ?
C45 C46 C47 C42 -0.4(6) . . . . ?
C47 C42 C43 C44 -0.3(6) . . . . ?
C48 P1 O3 La1 -33.7(7) . . . . ?
C48 P1 C42 C43 -159.2(3) . . . . ?
C48 P1 C42 C47 23.4(3) . . . . ?
C48 P1 C54 C55 -115.6(3) . . . . ?
C48 P1 C54 C59 64.3(3) . . . . ?
C48 C49 C50 C51 -1.3(6) . . . . ?
C49 C48 C53 C52 -1.4(6) . . . . ?
C49 C50 C51 C52 -0.4(7) . . . . ?
C50 C51 C52 C53 1.1(7) . . . . ?
C51 C52 C53 C48 -0.2(7) . . . . ?
C53 C48 C49 C50 2.1(6) . . . . ?
C54 P1 O3 La1 -153.3(6) . . . . ?
C54 P1 C42 C43 -43.5(3) . . . . ?
C54 P1 C42 C47 139.1(3) . . . . ?
C54 P1 C48 C49 124.8(3) . . . . ?
C54 P1 C48 C53 -53.2(3) . . . . ?
C54 C55 C56 C57 -0.4(5) . . . . ?
C55 C54 C59 C58 2.0(5) . . . . ?
C55 C56 C57 C58 1.0(5) . . . . ?
C56 C57 C58 C59 -0.1(5) . . . . ?
C57 C58 C59 C54 -1.4(5) . . . . ?
C59 C54 C55 C56 -1.1(5) . . . . ?
C60 P2 O4 La1 -21.9(5) . . . . ?
C60 P2 C66 C67 -129.6(3) . . . . ?
C60 P2 C66 C71 54.7(3) . . . . ?
C60 P2 C72 C73 33.9(3) . . . . ?
C60 P2 C72 C77 -148.7(3) . . . . ?
C60 C61 C62 C63 -1.2(7) . . . . ?
C61 C60 C65 C64 0.3(5) . . . . ?
C61 C62 C63 C64 0.9(7) . . . . ?
C62 C63 C64 C65 0.1(6) . . . . ?
C63 C64 C65 C60 -0.7(6) . . . . ?
C65 C60 C61 C62 0.6(6) . . . . ?
C66 P2 O4 La1 98.8(5) . . . . ?
C66 P2 C60 C61 30.4(3) . . . . ?
C66 P2 C60 C65 -152.1(3) . . . . ?
C66 P2 C72 C73 -81.3(3) . . . . ?
C66 P2 C72 C77 96.1(3) . . . . ?
C66 C67 C68 C69 0.3(5) . . . . ?
C67 C66 C71 C70 0.3(5) . . . . ?
C67 C68 C69 C70 -0.1(6) . . . . ?
C68 C69 C70 C71 0.0(6) . . . . ?
C69 C70 C71 C66 -0.1(6) . . . . ?
C71 C66 C67 C68 -0.4(5) . . . . ?
C72 P2 O4 La1 -142.2(4) . . . . ?
C72 P2 C60 C61 -84.3(3) . . . . ?
C72 P2 C60 C65 93.3(3) . . . . ?
C72 P2 C66 C67 -13.8(3) . . . . ?
C72 P2 C66 C71 170.5(3) . . . . ?
C72 C73 C74 C75 -1.9(6) . . . . ?
C73 C72 C77 C76 0.8(5) . . . . ?
C73 C74 C75 C76 0.7(6) . . . . ?
C74 C75 C76 C77 1.2(6) . . . . ?
C75 C76 C77 C72 -1.9(6) . . . . ?
C77 C72 C73 C74 1.1(5) . . . . ?
C41 Si2 N2 La1 105.1(6) . . . . ?
C41 Si2 N2 Si1 -58.5(6) . . . . ?
C41A Si2 N2 La1 -169.8(6) . . . . ?
C41A Si2 N2 Si1 26.6(7) . . . . ?
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 0.500 852 187 '4 toluene'
2 0.500 0.500 0.000 851 187 '4 toluene'
