#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:32:35 +0200 (Wed 06 de Oct de 2021) $
#$Revision: 269706 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/81/7708155.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_7708155
loop_
_publ_author_name
'Guschlbauer, Jannick'
'Vollgraff, Tobias'
'Xie, Xiulan'
'Fetoh, Ahmed'
'Sundermeyer, Jörg'
_publ_section_title
;
 Heavy silylchalcogenido lanthanates synthesis
 Ph₄P[Cp₃La-ESiMe₃] (E = S, Se, and Te)
 via fluoride-induced demethylation of dimethylcarbonate to
 Ph₄P[OCO₂Me] key intermediate.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13103
_journal_page_last               13111
_journal_paper_doi               10.1039/d1dt02000e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C24 H20 P 1+, C18 H24 La Se Si 1-'
_chemical_formula_sum            'C42 H44 La P Se Si'
_chemical_formula_weight         825.70
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.185(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1259(9)
_cell_length_b                   17.0307(9)
_cell_length_c                   17.0151(11)
_cell_measurement_reflns_used    28820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.78
_cell_measurement_theta_min      3.50
_cell_volume                     3816.8(4)
_computing_cell_refinement
; 
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
; 
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)
;
_computing_data_reduction
; 
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.68.2.0 (STOE, 2016)
;
_computing_molecular_graphics
'DIAMOND 4 (H. Putz, K. Brandenburg, Crystal Impact GbR, Kreuzherrenstr. 102, 53227 Bonn, Germany)'
_computing_publication_material
; 
'WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)'
'enCIFer (F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler, J. Appl. Cryst. 2004, 37, 335-338.)'
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35700
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.502
_diffrn_source                   'GeniX 3D HF Cu'
_exptl_absorpt_coefficient_mu    10.633
_exptl_absorpt_correction_T_max  0.0036
_exptl_absorpt_correction_T_min  0.0004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
STOE LANA, absorption correction by scaling of reflection intensities.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0328
_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)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5742
_reflns_number_total             6749
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02000e2.cif
_cod_data_source_block           jg360loesen
_cod_depositor_comments
'Adding full bibliography for 7708147--7708155.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708155
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+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 0.34379(2) 0.45664(2) 0.10740(2) 0.02685(7) Uani 1 1 d . . . . .
Se1 Se 0.16060(3) 0.43076(2) 0.15377(3) 0.03466(10) Uani 1 1 d . . . . .
P1 P 0.23527(6) 0.36284(5) 0.52311(5) 0.02642(18) Uani 1 1 d . . . . .
Si1 Si 0.10073(8) 0.53410(6) 0.20234(7) 0.0382(2) Uani 1 1 d . . . . .
C1 C 0.3606(2) 0.3458(2) 0.5222(2) 0.0275(7) Uani 1 1 d . . . . .
C2 C 0.4117(3) 0.2751(2) 0.5530(2) 0.0314(7) Uani 1 1 d . . . . .
H2 H 0.381012 0.236393 0.576125 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5067(3) 0.2619(2) 0.5497(2) 0.0357(8) Uani 1 1 d . . . . .
H3 H 0.541092 0.214029 0.570396 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5518(3) 0.3184(2) 0.5162(2) 0.0383(8) Uani 1 1 d . . . . .
H4 H 0.617895 0.309710 0.515353 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5010(3) 0.3877(2) 0.4839(2) 0.0351(8) Uani 1 1 d . . . . .
H5 H 0.531738 0.425657 0.459950 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4050(3) 0.4018(2) 0.4865(2) 0.0320(7) Uani 1 1 d . . . . .
H6 H 0.370055 0.449098 0.464098 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2124(3) 0.46684(19) 0.5213(2) 0.0274(7) Uani 1 1 d . . . . .
C8 C 0.2875(3) 0.5163(2) 0.5742(2) 0.0314(7) Uani 1 1 d . . . . .
H8 H 0.350716 0.495650 0.610280 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2677(3) 0.5964(2) 0.5728(2) 0.0327(8) Uani 1 1 d . . . . .
H9 H 0.318374 0.630605 0.608196 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1763(3) 0.6270(2) 0.5213(2) 0.0328(8) Uani 1 1 d . . . . .
H10 H 0.164430 0.681948 0.520724 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1013(3) 0.5773(2) 0.4699(2) 0.0344(8) Uani 1 1 d . . . . .
H11 H 0.037853 0.598328 0.434691 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1189(3) 0.4971(2) 0.4700(2) 0.0313(7) Uani 1 1 d . . . . .
H12 H 0.067500 0.463061 0.435244 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1421(3) 0.31929(19) 0.4317(2) 0.0277(7) Uani 1 1 d . . . . .
C14 C 0.0481(3) 0.2977(2) 0.4345(2) 0.0312(7) Uani 1 1 d . . . . .
H14 H 0.035516 0.302286 0.485522 0.037 Uiso 1 1 calc R U . . .
C15 C -0.0264(3) 0.2695(2) 0.3626(2) 0.0366(8) Uani 1 1 d . . . . .
H15 H -0.091256 0.255819 0.363529 0.044 Uiso 1 1 calc R U . . .
C16 C -0.0063(3) 0.2612(2) 0.2889(2) 0.0378(8) Uani 1 1 d . . . . .
H16 H -0.056941 0.240249 0.239967 0.045 Uiso 1 1 calc R U . . .
C17 C 0.0871(3) 0.2833(2) 0.2861(2) 0.0389(8) Uani 1 1 d . . . . .
H17 H 0.099575 0.278160 0.235060 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1617(3) 0.3126(2) 0.3571(2) 0.0336(8) Uani 1 1 d . . . . .
H18 H 0.225526 0.327977 0.355436 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2205(2) 0.3219(2) 0.6155(2) 0.0292(7) Uani 1 1 d . . . . .
C20 C 0.2093(3) 0.3710(2) 0.6764(2) 0.0342(8) Uani 1 1 d . . . . .
H20 H 0.208319 0.426374 0.669171 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1995(3) 0.3389(3) 0.7482(2) 0.0397(9) Uani 1 1 d . . . . .
H21 H 0.190003 0.372292 0.789493 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2034(3) 0.2585(2) 0.7598(2) 0.0390(9) Uani 1 1 d . . . . .
H22 H 0.197883 0.236882 0.809427 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2155(3) 0.2090(2) 0.6991(2) 0.0380(8) Uani 1 1 d . . . . .
H23 H 0.218894 0.153833 0.707668 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2225(3) 0.2402(2) 0.6262(2) 0.0324(7) Uani 1 1 d . . . . .
H24 H 0.228677 0.206469 0.583800 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2579(3) 0.3252(2) 0.0022(2) 0.0356(8) Uani 1 1 d . . . . .
H25 H 0.186883 0.322024 -0.039532 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3441(3) 0.3445(2) -0.0168(2) 0.0347(8) Uani 1 1 d . . . . .
H26 H 0.343193 0.357711 -0.074331 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4317(3) 0.3242(2) 0.0527(2) 0.0336(8) Uani 1 1 d . . . . .
H27 H 0.502356 0.321523 0.052496 0.040 Uiso 1 1 calc R U . . .
C28 C 0.3987(3) 0.2911(2) 0.1141(2) 0.0338(8) Uani 1 1 d . . . . .
H28 H 0.442813 0.262441 0.165642 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2923(3) 0.2924(2) 0.0834(2) 0.0349(8) Uani 1 1 d . . . . .
H29 H 0.248795 0.263753 0.109017 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5319(3) 0.5262(3) 0.2150(2) 0.0439(10) Uani 1 1 d . . . . .
H30 H 0.576511 0.560408 0.195481 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5432(3) 0.4447(3) 0.2276(3) 0.0449(10) Uani 1 1 d . . . . .
H31 H 0.598953 0.412565 0.220629 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4815(3) 0.4211(2) 0.2718(2) 0.0385(8) Uani 1 1 d . . . . .
H32 H 0.486225 0.369374 0.300792 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4315(3) 0.4880(2) 0.2863(2) 0.0366(8) Uani 1 1 d . . . . .
H33 H 0.393094 0.490685 0.325437 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4624(3) 0.5531(2) 0.2505(2) 0.0383(9) Uani 1 1 d . . . . .
H34 H 0.448729 0.609394 0.259317 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3717(3) 0.6016(2) 0.0370(3) 0.0436(10) Uani 1 1 d . . . . .
H35 H 0.432520 0.636313 0.060369 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2794(3) 0.6112(2) 0.0501(2) 0.0405(9) Uani 1 1 d . . . . .
H36 H 0.265110 0.653682 0.084911 0.049 Uiso 1 1 calc R U . . .
C37 C 0.2053(3) 0.5649(2) -0.0094(2) 0.0370(8) Uani 1 1 d . . . . .
H37 H 0.130496 0.567909 -0.022204 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2517(3) 0.5260(2) -0.0581(2) 0.0354(8) Uani 1 1 d . . . . .
H38 H 0.215341 0.496445 -0.111276 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3552(3) 0.5473(2) -0.0287(2) 0.0399(9) Uani 1 1 d . . . . .
H39 H 0.402787 0.537271 -0.059164 0.048 Uiso 1 1 calc R U . . .
C40 C 0.0383(4) 0.6087(3) 0.1190(3) 0.0552(12) Uani 1 1 d . . . . .
H40A H 0.004031 0.647992 0.141417 0.083 Uiso 1 1 calc R U . . .
H40B H -0.011646 0.582666 0.070204 0.083 Uiso 1 1 calc R U . . .
H40C H 0.089707 0.634476 0.101817 0.083 Uiso 1 1 calc R U . . .
C41 C 0.0017(3) 0.4962(3) 0.2424(3) 0.0461(10) Uani 1 1 d . . . . .
H41A H -0.025848 0.539886 0.264887 0.069 Uiso 1 1 calc R U . . .
H41B H 0.032425 0.457566 0.287083 0.069 Uiso 1 1 calc R U . . .
H41C H -0.053148 0.471231 0.196056 0.069 Uiso 1 1 calc R U . . .
C42 C 0.2003(3) 0.5860(3) 0.2915(3) 0.0481(10) Uani 1 1 d . . . . .
H42A H 0.168503 0.627646 0.313133 0.072 Uiso 1 1 calc R U . . .
H42B H 0.250900 0.608988 0.271302 0.072 Uiso 1 1 calc R U . . .
H42C H 0.233524 0.548368 0.336684 0.072 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 '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
C31 La1 C35 96.54(13) . . ?
C31 La1 C32 28.65(12) . . ?
C35 La1 C32 116.91(11) . . ?
C31 La1 C39 107.07(13) . . ?
C35 La1 C39 28.65(12) . . ?
C32 La1 C39 134.46(12) . . ?
C31 La1 C36 115.24(13) . . ?
C35 La1 C36 28.78(12) . . ?
C32 La1 C36 123.83(11) . . ?
C39 La1 C36 47.22(12) . . ?
C31 La1 C25 118.98(11) . . ?
C35 La1 C25 120.77(12) . . ?
C32 La1 C25 115.87(11) . . ?
C39 La1 C25 92.97(12) . . ?
C36 La1 C25 120.13(11) . . ?
C31 La1 C26 102.71(11) . . ?
C35 La1 C26 103.44(12) . . ?
C32 La1 C26 113.83(11) . . ?
C39 La1 C26 75.15(12) . . ?
C36 La1 C26 116.93(11) . . ?
C25 La1 C26 28.58(10) . . ?
C31 La1 C30 28.45(12) . . ?
C35 La1 C30 70.95(12) . . ?
C32 La1 C30 46.71(12) . . ?
C39 La1 C30 89.07(12) . . ?
C36 La1 C30 86.83(12) . . ?
C25 La1 C30 143.87(12) . . ?
C26 La1 C30 119.92(12) . . ?
C31 La1 C29 99.63(12) . . ?
C35 La1 C29 148.45(12) . . ?
C32 La1 C29 88.89(11) . . ?
C39 La1 C29 119.90(11) . . ?
C36 La1 C29 144.88(12) . . ?
C25 La1 C29 28.34(11) . . ?
C26 La1 C29 46.54(11) . . ?
C30 La1 C29 128.06(12) . . ?
C31 La1 C27 75.21(11) . . ?
C35 La1 C27 113.73(12) . . ?
C32 La1 C27 85.96(11) . . ?
C39 La1 C27 90.23(11) . . ?
C36 La1 C27 137.33(11) . . ?
C25 La1 C27 47.04(10) . . ?
C26 La1 C27 28.47(10) . . ?
C30 La1 C27 96.93(12) . . ?
C29 La1 C27 46.51(10) . . ?
C31 La1 C33 46.87(12) . . ?
C35 La1 C33 102.26(12) . . ?
C32 La1 C33 28.46(11) . . ?
C39 La1 C33 129.04(12) . . ?
C36 La1 C33 98.75(11) . . ?
C25 La1 C33 136.86(11) . . ?
C26 La1 C33 142.16(11) . . ?
C30 La1 C33 46.29(11) . . ?
C29 La1 C33 108.59(11) . . ?
C27 La1 C33 114.42(11) . . ?
C31 La1 C37 142.40(12) . . ?
C35 La1 C37 46.91(11) . . ?
C32 La1 C37 150.04(11) . . ?
C39 La1 C37 46.83(11) . . ?
C36 La1 C37 28.38(11) . . ?
C25 La1 C37 92.33(11) . . ?
C26 La1 C37 95.72(11) . . ?
C30 La1 C37 114.48(12) . . ?
C29 La1 C37 116.61(11) . . ?
C27 La1 C37 122.65(11) . . ?
C33 La1 C37 122.11(11) . . ?
Si1 Se1 La1 117.33(3) . . ?
C13 P1 C7 108.75(16) . . ?
C13 P1 C19 108.49(16) . . ?
C7 P1 C19 108.63(16) . . ?
C13 P1 C1 109.94(16) . . ?
C7 P1 C1 109.30(16) . . ?
C19 P1 C1 111.69(16) . . ?
C40 Si1 C42 107.7(2) . . ?
C40 Si1 C41 107.4(2) . . ?
C42 Si1 C41 107.92(19) . . ?
C40 Si1 Se1 113.10(15) . . ?
C42 Si1 Se1 113.35(14) . . ?
C41 Si1 Se1 107.09(15) . . ?
C6 C1 C2 119.8(3) . . ?
C6 C1 P1 119.4(3) . . ?
C2 C1 P1 120.7(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C12 C7 C8 120.5(3) . . ?
C12 C7 P1 119.9(3) . . ?
C8 C7 P1 119.5(3) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C14 C13 C18 120.8(3) . . ?
C14 C13 P1 119.2(3) . . ?
C18 C13 P1 119.8(3) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C20 C19 C24 120.4(3) . . ?
C20 C19 P1 120.0(3) . . ?
C24 C19 P1 119.6(3) . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C29 C25 C26 107.4(3) . . ?
C29 C25 La1 77.1(2) . . ?
C26 C25 La1 75.7(2) . . ?
C29 C25 H25 125.4 . . ?
C26 C25 H25 125.4 . . ?
La1 C25 H25 125.4 . . ?
C25 C26 C27 108.7(3) . . ?
C25 C26 La1 75.7(2) . . ?
C27 C26 La1 77.2(2) . . ?
C25 C26 H26 124.9 . . ?
C27 C26 H26 124.9 . . ?
La1 C26 H26 124.9 . . ?
C28 C27 C26 107.1(3) . . ?
C28 C27 La1 77.1(2) . . ?
C26 C27 La1 74.3(2) . . ?
C28 C27 H27 125.6 . . ?
C26 C27 H27 125.6 . . ?
La1 C27 H27 125.6 . . ?
C29 C28 C27 108.4(3) . . ?
C29 C28 La1 74.67(19) . . ?
C27 C28 La1 74.8(2) . . ?
C29 C28 H28 125.4 . . ?
C27 C28 H28 125.4 . . ?
La1 C28 H28 125.4 . . ?
C28 C29 C25 108.4(3) . . ?
C28 C29 La1 77.3(2) . . ?
C25 C29 La1 74.5(2) . . ?
C28 C29 H29 125.1 . . ?
C25 C29 H29 125.1 . . ?
La1 C29 H29 125.1 . . ?
C34 C30 C31 108.5(4) . . ?
C34 C30 La1 77.3(2) . . ?
C31 C30 La1 73.7(2) . . ?
C34 C30 H30 125.1 . . ?
C31 C30 H30 125.1 . . ?
La1 C30 H30 125.1 . . ?
C32 C31 C30 107.8(4) . . ?
C32 C31 La1 76.0(2) . . ?
C30 C31 La1 77.9(2) . . ?
C32 C31 H31 125.1 . . ?
C30 C31 H31 125.1 . . ?
La1 C31 H31 125.1 . . ?
C31 C32 C33 108.1(4) . . ?
C31 C32 La1 75.3(2) . . ?
C33 C32 La1 78.0(2) . . ?
C31 C32 H32 125.1 . . ?
C33 C32 H32 125.1 . . ?
La1 C32 H32 125.1 . . ?
C34 C33 C32 107.9(4) . . ?
C34 C33 La1 76.8(2) . . ?
C32 C33 La1 73.6(2) . . ?
C34 C33 H33 125.5 . . ?
C32 C33 H33 125.5 . . ?
La1 C33 H33 125.5 . . ?
C30 C34 C33 107.7(4) . . ?
C30 C34 La1 74.7(2) . . ?
C33 C34 La1 75.1(2) . . ?
C30 C34 H34 125.6 . . ?
C33 C34 H34 125.6 . . ?
La1 C34 H34 125.6 . . ?
C39 C35 C36 107.9(4) . . ?
C39 C35 La1 75.8(2) . . ?
C36 C35 La1 75.9(2) . . ?
C39 C35 H35 125.3 . . ?
C36 C35 H35 125.3 . . ?
La1 C35 H35 125.3 . . ?
C37 C36 C35 108.1(4) . . ?
C37 C36 La1 77.9(2) . . ?
C35 C36 La1 75.3(2) . . ?
C37 C36 H36 125.1 . . ?
C35 C36 H36 125.1 . . ?
La1 C36 H36 125.1 . . ?
C38 C37 C36 107.9(4) . . ?
C38 C37 La1 76.1(2) . . ?
C36 C37 La1 73.8(2) . . ?
C38 C37 H37 125.5 . . ?
C36 C37 H37 125.5 . . ?
La1 C37 H37 125.5 . . ?
C37 C38 C39 108.5(3) . . ?
C37 C38 La1 76.0(2) . . ?
C39 C38 La1 73.5(2) . . ?
C37 C38 H38 125.3 . . ?
C39 C38 H38 125.3 . . ?
La1 C38 H38 125.3 . . ?
C35 C39 C38 107.7(4) . . ?
C35 C39 La1 75.5(2) . . ?
C38 C39 La1 78.0(2) . . ?
C35 C39 H39 125.2 . . ?
C38 C39 H39 125.2 . . ?
La1 C39 H39 125.2 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 C31 2.828(4) . ?
La1 C35 2.833(4) . ?
La1 C32 2.836(4) . ?
La1 C39 2.837(4) . ?
La1 C36 2.841(4) . ?
La1 C25 2.849(3) . ?
La1 C26 2.850(3) . ?
La1 C30 2.881(4) . ?
La1 C29 2.882(3) . ?
La1 C27 2.887(3) . ?
La1 C33 2.892(3) . ?
La1 C37 2.893(4) . ?
Se1 Si1 2.2362(11) . ?
P1 C13 1.795(3) . ?
P1 C7 1.799(3) . ?
P1 C19 1.800(3) . ?
P1 C1 1.800(3) . ?
Si1 C40 1.870(4) . ?
Si1 C42 1.876(4) . ?
Si1 C41 1.878(4) . ?
C1 C6 1.396(5) . ?
C1 C2 1.403(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(5) . ?
C7 C8 1.398(5) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.396(5) . ?
C13 C18 1.397(5) . ?
C14 C15 1.380(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.385(5) . ?
C19 C24 1.402(5) . ?
C20 C21 1.392(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.404(5) . ?
C25 C26 1.406(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.411(5) . ?
C26 H26 1.0000 . ?
C27 C28 1.407(5) . ?
C27 H27 1.0000 . ?
C28 C29 1.402(5) . ?
C28 H28 1.0000 . ?
C29 H29 1.0000 . ?
C30 C34 1.402(6) . ?
C30 C31 1.403(6) . ?
C30 H30 1.0000 . ?
C31 C32 1.401(6) . ?
C31 H31 1.0000 . ?
C32 C33 1.409(5) . ?
C32 H32 1.0000 . ?
C33 C34 1.409(5) . ?
C33 H33 1.0000 . ?
C34 H34 1.0000 . ?
C35 C39 1.403(6) . ?
C35 C36 1.410(6) . ?
C35 H35 1.0000 . ?
C36 C37 1.406(6) . ?
C36 H36 1.0000 . ?
C37 C38 1.396(5) . ?
C37 H37 1.0000 . ?
C38 C39 1.411(5) . ?
C38 H38 1.0000 . ?
C39 H39 1.0000 . ?
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 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C13 P1 C1 C6 92.9(3) . . . . ?
C7 P1 C1 C6 -26.4(3) . . . . ?
C19 P1 C1 C6 -146.6(3) . . . . ?
C13 P1 C1 C2 -83.8(3) . . . . ?
C7 P1 C1 C2 156.9(3) . . . . ?
C19 P1 C1 C2 36.7(3) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
P1 C1 C2 C3 178.2(3) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C2 C1 C6 C5 -1.7(5) . . . . ?
P1 C1 C6 C5 -178.4(3) . . . . ?
C13 P1 C7 C12 17.4(3) . . . . ?
C19 P1 C7 C12 -100.5(3) . . . . ?
C1 P1 C7 C12 137.4(3) . . . . ?
C13 P1 C7 C8 -165.1(3) . . . . ?
C19 P1 C7 C8 77.0(3) . . . . ?
C1 P1 C7 C8 -45.1(3) . . . . ?
C12 C7 C8 C9 -1.5(5) . . . . ?
P1 C7 C8 C9 -179.0(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 C7 -0.5(5) . . . . ?
C8 C7 C12 C11 1.6(5) . . . . ?
P1 C7 C12 C11 179.1(3) . . . . ?
C7 P1 C13 C14 -85.6(3) . . . . ?
C19 P1 C13 C14 32.4(3) . . . . ?
C1 P1 C13 C14 154.8(3) . . . . ?
C7 P1 C13 C18 89.9(3) . . . . ?
C19 P1 C13 C18 -152.1(3) . . . . ?
C1 P1 C13 C18 -29.7(3) . . . . ?
C18 C13 C14 C15 -0.2(5) . . . . ?
P1 C13 C14 C15 175.3(3) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C14 C15 C16 C17 -2.0(6) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C16 C17 C18 C13 0.3(6) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
P1 C13 C18 C17 -176.2(3) . . . . ?
C13 P1 C19 C20 -126.9(3) . . . . ?
C7 P1 C19 C20 -8.9(3) . . . . ?
C1 P1 C19 C20 111.8(3) . . . . ?
C13 P1 C19 C24 54.3(3) . . . . ?
C7 P1 C19 C24 172.4(3) . . . . ?
C1 P1 C19 C24 -67.0(3) . . . . ?
C24 C19 C20 C21 -0.3(5) . . . . ?
P1 C19 C20 C21 -179.1(3) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C19 2.0(5) . . . . ?
C20 C19 C24 C23 -1.5(5) . . . . ?
P1 C19 C24 C23 177.3(3) . . . . ?
C29 C25 C26 C27 -0.4(4) . . . . ?
La1 C25 C26 C27 70.9(3) . . . . ?
C29 C25 C26 La1 -71.3(2) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
La1 C26 C27 C28 70.8(2) . . . . ?
C25 C26 C27 La1 -69.9(3) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
La1 C27 C28 C29 67.8(2) . . . . ?
C26 C27 C28 La1 -68.8(2) . . . . ?
C27 C28 C29 C25 0.8(4) . . . . ?
La1 C28 C29 C25 68.7(2) . . . . ?
C27 C28 C29 La1 -67.9(2) . . . . ?
C26 C25 C29 C28 -0.3(4) . . . . ?
La1 C25 C29 C28 -70.6(2) . . . . ?
C26 C25 C29 La1 70.4(2) . . . . ?
C34 C30 C31 C32 -0.7(4) . . . . ?
La1 C30 C31 C32 -70.8(3) . . . . ?
C34 C30 C31 La1 70.1(3) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
La1 C31 C32 C33 -71.8(3) . . . . ?
C30 C31 C32 La1 72.1(3) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
La1 C32 C33 C34 -69.8(3) . . . . ?
C31 C32 C33 La1 70.0(3) . . . . ?
C31 C30 C34 C33 0.8(4) . . . . ?
La1 C30 C34 C33 68.5(3) . . . . ?
C31 C30 C34 La1 -67.7(3) . . . . ?
C32 C33 C34 C30 -0.6(4) . . . . ?
La1 C33 C34 C30 -68.2(3) . . . . ?
C32 C33 C34 La1 67.6(2) . . . . ?
C39 C35 C36 C37 -1.9(4) . . . . ?
La1 C35 C36 C37 -71.7(3) . . . . ?
C39 C35 C36 La1 69.8(3) . . . . ?
C35 C36 C37 C38 0.9(4) . . . . ?
La1 C36 C37 C38 -69.1(3) . . . . ?
C35 C36 C37 La1 69.9(3) . . . . ?
C36 C37 C38 C39 0.5(4) . . . . ?
La1 C37 C38 C39 -67.0(3) . . . . ?
C36 C37 C38 La1 67.5(3) . . . . ?
C36 C35 C39 C38 2.2(4) . . . . ?
La1 C35 C39 C38 72.0(3) . . . . ?
C36 C35 C39 La1 -69.8(3) . . . . ?
C37 C38 C39 C35 -1.7(4) . . . . ?
La1 C38 C39 C35 -70.3(3) . . . . ?
C37 C38 C39 La1 68.6(3) . . . . ?
