# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tvdpph4floesen
_database_code_depnum_ccdc_archive 'CCDC 2087069'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 F P'
_chemical_formula_sum            'C24 H20 F P'
_chemical_formula_weight         358.37

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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   9.7884(4)
_cell_length_b                   18.6328(6)
_cell_length_c                   10.2715(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.900(3)
_cell_angle_gamma                90
_cell_volume                     1873.14(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18175
_cell_measurement_theta_min      4.75
_cell_measurement_theta_max      74.77

_exptl_crystal_description       nugget
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.155
_exptl_absorpt_coefficient_mu    1.398
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3496
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_process_details   
; 
STOE LANA, absorption correction by scaling of reflection intensities.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            13605
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.746
_diffrn_reflns_theta_max         66.499
_diffrn_reflns_theta_full        66.499
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3299
_reflns_number_gt                3028
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
; 
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)
;
_computing_cell_refinement       
; 
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
; 
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.68.2.0 (STOE, 2016)
;
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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.)'
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+0.7713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3299
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P1 P 0.29672(3) 0.37829(2) 0.29209(3) 0.01154(11) Uani 1 1 d . . . . .
F1 F 0.33747(8) 0.28680(4) 0.27691(7) 0.01690(19) Uani 1 1 d . . . . .
C1 C 0.26156(13) 0.35742(7) 0.46361(13) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.18710(14) 0.29655(7) 0.49854(14) 0.0188(3) Uani 1 1 d . . . . .
H2 H 0.149713 0.267135 0.434099 0.023 Uiso 1 1 calc R U . . .
C3 C 0.16857(15) 0.27969(8) 0.62878(15) 0.0221(3) Uani 1 1 d . . . . .
H3 H 0.115847 0.240153 0.651033 0.027 Uiso 1 1 calc R U . . .
C4 C 0.22820(15) 0.32144(8) 0.72573(14) 0.0218(3) Uani 1 1 d . . . . .
H4 H 0.219596 0.308616 0.812714 0.026 Uiso 1 1 calc R U . . .
C5 C 0.30074(15) 0.38241(8) 0.69238(14) 0.0203(3) Uani 1 1 d . . . . .
H5 H 0.339955 0.410892 0.757248 0.024 Uiso 1 1 calc R U . . .
C6 C 0.31514(14) 0.40120(8) 0.56219(13) 0.0162(3) Uani 1 1 d . . . . .
H6 H 0.360795 0.443225 0.540690 0.019 Uiso 1 1 calc R U . . .
C7 C 0.25230(13) 0.47687(7) 0.31415(12) 0.0128(3) Uani 1 1 d . . . . .
C8 C 0.11850(14) 0.49462(7) 0.34899(13) 0.0153(3) Uani 1 1 d . . . . .
H8 H 0.054922 0.458052 0.359352 0.018 Uiso 1 1 calc R U . . .
C9 C 0.07840(15) 0.56496(8) 0.36837(13) 0.0179(3) Uani 1 1 d . . . . .
H9 H -0.011186 0.575184 0.390857 0.022 Uiso 1 1 calc R U . . .
C10 C 0.17243(16) 0.62049(7) 0.35416(13) 0.0198(3) Uani 1 1 d . . . . .
H10 H 0.146289 0.667916 0.366972 0.024 Uiso 1 1 calc R U . . .
C11 C 0.30499(15) 0.60409(8) 0.32078(14) 0.0197(3) Uani 1 1 d . . . . .
H11 H 0.368455 0.640813 0.311548 0.024 Uiso 1 1 calc R U . . .
C12 C 0.34468(14) 0.53329(7) 0.30082(13) 0.0160(3) Uani 1 1 d . . . . .
H12 H 0.434358 0.523409 0.278203 0.019 Uiso 1 1 calc R U . . .
C13 C 0.47321(14) 0.39390(7) 0.24438(13) 0.0140(3) Uani 1 1 d . . . . .
C14 C 0.57829(15) 0.39200(8) 0.33703(14) 0.0191(3) Uani 1 1 d . . . . .
H14 H 0.558955 0.381450 0.423294 0.023 Uiso 1 1 calc R U . . .
C15 C 0.71203(15) 0.40580(9) 0.30125(15) 0.0234(3) Uani 1 1 d . . . . .
H15 H 0.781539 0.405279 0.364011 0.028 Uiso 1 1 calc R U . . .
C16 C 0.74246(15) 0.42033(8) 0.17283(15) 0.0222(3) Uani 1 1 d . . . . .
H16 H 0.832088 0.429560 0.149198 0.027 Uiso 1 1 calc R U . . .
C17 C 0.63847(16) 0.42103(8) 0.07958(14) 0.0231(3) Uani 1 1 d . . . . .
H17 H 0.658655 0.430120 -0.007041 0.028 Uiso 1 1 calc R U . . .
C18 C 0.50399(15) 0.40817(8) 0.11509(14) 0.0199(3) Uani 1 1 d . . . . .
H18 H 0.434548 0.409125 0.052270 0.024 Uiso 1 1 calc R U . . .
C19 C 0.16904(13) 0.36447(7) 0.16159(13) 0.0140(3) Uani 1 1 d . . . . .
C20 C 0.14122(14) 0.41811(7) 0.06945(13) 0.0150(3) Uani 1 1 d . . . . .
H20 H 0.184849 0.462305 0.076551 0.018 Uiso 1 1 calc R U . . .
C21 C 0.04902(14) 0.40597(8) -0.03253(13) 0.0173(3) Uani 1 1 d . . . . .
H21 H 0.033813 0.441424 -0.094823 0.021 Uiso 1 1 calc R U . . .
C22 C -0.02029(14) 0.34128(8) -0.04175(13) 0.0188(3) Uani 1 1 d . . . . .
H22 H -0.082868 0.333464 -0.109336 0.023 Uiso 1 1 calc R U . . .
C23 C 0.00423(15) 0.28836(8) 0.05032(14) 0.0214(3) Uani 1 1 d . . . . .
H23 H -0.043490 0.245257 0.045524 0.026 Uiso 1 1 calc R U . . .
C24 C 0.09947(15) 0.29927(8) 0.14954(14) 0.0190(3) Uani 1 1 d . . . . .
H24 H 0.117354 0.262678 0.208982 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
P1 F1 1.7582(8) . ?
P1 C13 1.8264(14) . ?
P1 C19 1.8364(13) . ?
P1 C1 1.8419(13) . ?
P1 C7 1.9019(13) . ?
C1 C6 1.396(2) . ?
C1 C2 1.3981(19) . ?
C2 C3 1.389(2) . ?
C3 C4 1.385(2) . ?
C4 C5 1.386(2) . ?
C5 C6 1.3916(19) . ?
C7 C12 1.3948(19) . ?
C7 C8 1.4027(19) . ?
C8 C9 1.3835(19) . ?
C9 C10 1.394(2) . ?
C10 C11 1.381(2) . ?
C11 C12 1.391(2) . ?
C13 C14 1.391(2) . ?
C13 C18 1.3920(19) . ?
C14 C15 1.389(2) . ?
C15 C16 1.383(2) . ?
C16 C17 1.387(2) . ?
C17 C18 1.392(2) . ?
C19 C24 1.3972(19) . ?
C19 C20 1.4002(19) . ?
C20 C21 1.3904(19) . ?
C21 C22 1.386(2) . ?
C22 C23 1.385(2) . ?
C23 C24 1.385(2) . ?

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
F1 P1 C13 85.05(5) . . ?
F1 P1 C19 87.25(5) . . ?
C13 P1 C19 117.53(6) . . ?
F1 P1 C1 85.77(5) . . ?
C13 P1 C1 118.82(6) . . ?
C19 P1 C1 122.23(6) . . ?
F1 P1 C7 178.23(5) . . ?
C13 P1 C7 95.58(6) . . ?
C19 P1 C7 93.91(6) . . ?
C1 P1 C7 92.49(6) . . ?
C6 C1 C2 118.64(12) . . ?
C6 C1 P1 119.78(10) . . ?
C2 C1 P1 121.51(10) . . ?
C3 C2 C1 120.48(13) . . ?
C4 C3 C2 120.35(13) . . ?
C3 C4 C5 119.64(13) . . ?
C4 C5 C6 120.25(14) . . ?
C5 C6 C1 120.50(13) . . ?
C12 C7 C8 117.17(12) . . ?
C12 C7 P1 124.50(10) . . ?
C8 C7 P1 118.31(10) . . ?
C9 C8 C7 121.89(13) . . ?
C8 C9 C10 119.92(13) . . ?
C11 C10 C9 119.09(13) . . ?
C10 C11 C12 120.78(13) . . ?
C11 C12 C7 121.15(13) . . ?
C14 C13 C18 119.27(13) . . ?
C14 C13 P1 120.32(10) . . ?
C18 C13 P1 120.41(11) . . ?
C15 C14 C13 120.27(13) . . ?
C16 C15 C14 120.42(14) . . ?
C15 C16 C17 119.58(13) . . ?
C16 C17 C18 120.28(13) . . ?
C13 C18 C17 120.16(13) . . ?
C24 C19 C20 118.13(12) . . ?
C24 C19 P1 120.78(10) . . ?
C20 C19 P1 121.07(10) . . ?
C21 C20 C19 120.68(13) . . ?
C22 C21 C20 120.28(13) . . ?
C23 C22 C21 119.56(13) . . ?
C22 C23 C24 120.36(13) . . ?
C23 C24 C19 120.94(13) . . ?

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
F1 P1 C1 C6 132.45(11) . . . . ?
C13 P1 C1 C6 50.47(13) . . . . ?
C19 P1 C1 C6 -143.48(10) . . . . ?
C7 P1 C1 C6 -47.28(11) . . . . ?
F1 P1 C1 C2 -44.60(11) . . . . ?
C13 P1 C1 C2 -126.58(11) . . . . ?
C19 P1 C1 C2 39.46(14) . . . . ?
C7 P1 C1 C2 135.66(11) . . . . ?
C6 C1 C2 C3 -0.8(2) . . . . ?
P1 C1 C2 C3 176.28(10) . . . . ?
C1 C2 C3 C4 -2.5(2) . . . . ?
C2 C3 C4 C5 3.3(2) . . . . ?
C3 C4 C5 C6 -0.8(2) . . . . ?
C4 C5 C6 C1 -2.6(2) . . . . ?
C2 C1 C6 C5 3.4(2) . . . . ?
P1 C1 C6 C5 -173.78(10) . . . . ?
C12 C7 C8 C9 0.58(19) . . . . ?
P1 C7 C8 C9 179.24(10) . . . . ?
C7 C8 C9 C10 -0.4(2) . . . . ?
C8 C9 C10 C11 0.0(2) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C11 C12 C7 -0.2(2) . . . . ?
C8 C7 C12 C11 -0.29(19) . . . . ?
P1 C7 C12 C11 -178.85(10) . . . . ?
F1 P1 C13 C14 -84.21(11) . . . . ?
C19 P1 C13 C14 -168.50(11) . . . . ?
C1 P1 C13 C14 -1.80(14) . . . . ?
C7 P1 C13 C14 94.13(12) . . . . ?
F1 P1 C13 C18 96.12(11) . . . . ?
C19 P1 C13 C18 11.82(14) . . . . ?
C1 P1 C13 C18 178.52(10) . . . . ?
C7 P1 C13 C18 -85.54(12) . . . . ?
C18 C13 C14 C15 1.4(2) . . . . ?
P1 C13 C14 C15 -178.25(11) . . . . ?
C13 C14 C15 C16 -1.1(2) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C15 C16 C17 C18 0.9(2) . . . . ?
C14 C13 C18 C17 -0.6(2) . . . . ?
P1 C13 C18 C17 179.09(11) . . . . ?
C16 C17 C18 C13 -0.6(2) . . . . ?
F1 P1 C19 C24 33.53(11) . . . . ?
C13 P1 C19 C24 116.50(11) . . . . ?
C1 P1 C19 C24 -49.72(13) . . . . ?
C7 P1 C19 C24 -145.14(11) . . . . ?
F1 P1 C19 C20 -144.78(11) . . . . ?
C13 P1 C19 C20 -61.81(12) . . . . ?
C1 P1 C19 C20 131.97(11) . . . . ?
C7 P1 C19 C20 36.55(11) . . . . ?
C24 C19 C20 C21 -1.35(19) . . . . ?
P1 C19 C20 C21 177.00(10) . . . . ?
C19 C20 C21 C22 2.3(2) . . . . ?
C20 C21 C22 C23 -0.9(2) . . . . ?
C21 C22 C23 C24 -1.4(2) . . . . ?
C22 C23 C24 C19 2.3(2) . . . . ?
C20 C19 C24 C23 -0.9(2) . . . . ?
P1 C19 C24 C23 -179.25(11) . . . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.044

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JG359La_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2087076'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 P 1+, C18 H24 La Te Si 1-'
_chemical_formula_sum            'C42 H44 La P Si Te'
_chemical_formula_weight         874.34

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'
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   9.803(2)
_cell_length_b                   14.101(3)
_cell_length_c                   13.880(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.94(3)
_cell_angle_gamma                90
_cell_volume                     1869.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.3202
_cell_measurement_theta_max      25.7012

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    2.010
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            54771
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         25.759
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7108
_reflns_number_gt                6980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)'
_refine_special_details          
; 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0133P)²+0.8818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3284 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.009(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7108
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0149
_refine_ls_wR_factor_ref         0.0345
_refine_ls_wR_factor_gt          0.0342
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4238(3) 0.5954(2) 0.1265(2) 0.0119(7) Uani 1 1 d . . . . .
C2 C 0.4767(4) 0.6862(3) 0.1203(3) 0.0148(7) Uani 1 1 d . . . . .
H2 H 0.568559 0.701485 0.155900 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3955(4) 0.7542(3) 0.0622(3) 0.0177(8) Uani 1 1 d . . . . .
H3 H 0.429366 0.817223 0.060658 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2639(4) 0.7298(3) 0.0060(3) 0.0180(8) Uani 1 1 d . . . . .
H4 H 0.209297 0.775813 -0.035603 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2121(4) 0.6389(3) 0.0104(3) 0.0189(8) Uani 1 1 d . . . . .
H5 H 0.122462 0.622689 -0.028367 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2910(3) 0.5717(2) 0.0713(2) 0.0150(8) Uani 1 1 d . . . . .
H6 H 0.254780 0.509746 0.075412 0.018 Uiso 1 1 calc R U . . .
C7 C 0.5761(3) 0.5474(3) 0.3300(2) 0.0131(6) Uani 1 1 d . . . . .
C8 C 0.5377(4) 0.6362(2) 0.3587(3) 0.0155(7) Uani 1 1 d . . . . .
H8 H 0.483542 0.677962 0.311478 0.019 Uiso 1 1 calc R U . . .
C9 C 0.5795(4) 0.6632(3) 0.4571(3) 0.0209(8) Uani 1 1 d . . . . .
H9 H 0.553029 0.723424 0.477478 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6594(4) 0.6026(3) 0.5255(3) 0.0222(8) Uani 1 1 d . . . . .
H10 H 0.689594 0.622273 0.592315 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6955(4) 0.5142(3) 0.4975(3) 0.0203(9) Uani 1 1 d . . . . .
H11 H 0.749640 0.473027 0.545403 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6536(3) 0.4848(3) 0.4003(2) 0.0170(7) Uani 1 1 d . . . . .
H12 H 0.676863 0.423191 0.381345 0.020 Uiso 1 1 calc R U . . .
C13 C 0.4282(3) 0.4013(2) 0.1964(2) 0.0123(7) Uani 1 1 d . . . . .
C14 C 0.3389(3) 0.3903(3) 0.2608(3) 0.0161(7) Uani 1 1 d . . . . .
H14 H 0.338915 0.435658 0.311382 0.019 Uiso 1 1 calc R U . . .
C15 C 0.2502(4) 0.3127(3) 0.2507(3) 0.0213(9) Uani 1 1 d . . . . .
H15 H 0.189251 0.304800 0.294539 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2498(4) 0.2466(3) 0.1769(3) 0.0205(8) Uani 1 1 d . . . . .
H16 H 0.189011 0.193341 0.170309 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3384(4) 0.2583(3) 0.1128(3) 0.0205(8) Uani 1 1 d . . . . .
H17 H 0.338431 0.212855 0.062306 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4271(4) 0.3360(2) 0.1218(3) 0.0154(7) Uani 1 1 d . . . . .
H18 H 0.486647 0.344322 0.077104 0.018 Uiso 1 1 calc R U . . .
C19 C 0.6847(3) 0.4937(3) 0.1553(2) 0.0131(6) Uani 1 1 d . . . . .
C20 C 0.6703(4) 0.4975(3) 0.0527(2) 0.0169(7) Uani 1 1 d . . . . .
H20 H 0.580282 0.506165 0.010841 0.020 Uiso 1 1 calc R U . . .
C21 C 0.7863(4) 0.4887(3) 0.0118(3) 0.0202(7) Uani 1 1 d . . . . .
H21 H 0.775869 0.490702 -0.057925 0.024 Uiso 1 1 calc R U . . .
C22 C 0.9177(4) 0.4769(3) 0.0735(3) 0.0238(9) Uani 1 1 d . . . . .
H22 H 0.997757 0.471972 0.045795 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9332(4) 0.4724(3) 0.1749(3) 0.0247(9) Uani 1 1 d . . . . .
H23 H 1.023522 0.463680 0.216302 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8176(4) 0.4805(3) 0.2165(3) 0.0198(8) Uani 1 1 d . . . . .
H24 H 0.828554 0.477214 0.286170 0.024 Uiso 1 1 calc R U . . .
C25 C 0.0816(4) 0.5283(3) 0.4526(3) 0.0244(9) Uani 1 1 d . . . . .
H25 H 0.001984 0.569282 0.418642 0.029 Uiso 1 1 calc R U . . .
C26 C 0.0690(4) 0.4379(3) 0.4920(3) 0.0206(8) Uani 1 1 d . . . . .
H26 H -0.021073 0.404526 0.491719 0.025 Uiso 1 1 calc R U . . .
C27 C 0.2034(4) 0.3952(3) 0.5132(3) 0.0208(8) Uani 1 1 d . . . . .
H27 H 0.223246 0.326806 0.529404 0.025 Uiso 1 1 calc R U . . .
C28 C 0.2969(4) 0.4598(3) 0.4868(3) 0.0272(10) Uani 1 1 d . . . . .
H28 H 0.393800 0.444108 0.480023 0.033 Uiso 1 1 calc R U . . .
C29 C 0.2224(4) 0.5410(4) 0.4490(3) 0.0298(9) Uani 1 1 d . . . . .
H29 H 0.258263 0.592203 0.411361 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2713(4) 0.7294(3) 0.7450(3) 0.0229(8) Uani 1 1 d . . . . .
H30 H 0.328441 0.742708 0.812891 0.027 Uiso 1 1 calc R U . . .
C31 C 0.1256(4) 0.7204(3) 0.7198(3) 0.0246(9) Uani 1 1 d . . . . .
H31 H 0.062508 0.724987 0.767118 0.030 Uiso 1 1 calc R U . . .
C32 C 0.0817(4) 0.7230(3) 0.6162(3) 0.0293(10) Uani 1 1 d . . . . .
H32 H -0.017384 0.730216 0.578493 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1994(5) 0.7349(3) 0.5770(3) 0.0284(9) Uani 1 1 d . . . . .
H33 H 0.198150 0.752949 0.507139 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3190(4) 0.7372(3) 0.6568(3) 0.0255(9) Uani 1 1 d . . . . .
H34 H 0.414647 0.758531 0.652201 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3596(4) 0.4334(3) 0.8197(3) 0.0320(11) Uani 1 1 d . . . . .
H35 H 0.309429 0.395723 0.862119 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4153(4) 0.3971(3) 0.7434(3) 0.0267(9) Uani 1 1 d . . . . .
H36 H 0.408552 0.329471 0.721224 0.032 Uiso 1 1 calc R U . . .
C37 C 0.5036(4) 0.4641(3) 0.7175(3) 0.0236(9) Uani 1 1 d . . . . .
H37 H 0.570598 0.452289 0.674025 0.028 Uiso 1 1 calc R U . . .
C38 C 0.5042(4) 0.5433(4) 0.7774(3) 0.0276(8) Uani 1 1 d . . . . .
H38 H 0.573148 0.596592 0.784884 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4139(4) 0.5254(3) 0.8406(3) 0.0316(11) Uani 1 1 d . . . . .
H39 H 0.410064 0.562928 0.901035 0.038 Uiso 1 1 calc R U . . .
C40 C 0.0746(4) 0.2528(3) 0.6951(3) 0.0242(9) Uani 1 1 d . . . . .
H40A H 0.069339 0.184398 0.706042 0.036 Uiso 1 1 calc R U . . .
H40B H 0.172500 0.273402 0.713640 0.036 Uiso 1 1 calc R U . . .
H40C H 0.036455 0.267075 0.625166 0.036 Uiso 1 1 calc R U . . .
C41 C 0.0483(4) 0.2828(3) 0.9040(3) 0.0283(9) Uani 1 1 d . . . . .
H41A H 0.048416 0.213594 0.910050 0.042 Uiso 1 1 calc R U . . .
H41B H -0.007421 0.310452 0.947419 0.042 Uiso 1 1 calc R U . . .
H41C H 0.144560 0.306508 0.923139 0.042 Uiso 1 1 calc R U . . .
C42 C -0.2128(4) 0.2707(3) 0.7362(3) 0.0247(9) Uani 1 1 d . . . . .
H42A H -0.213488 0.203118 0.752620 0.037 Uiso 1 1 calc R U . . .
H42B H -0.248334 0.279051 0.664843 0.037 Uiso 1 1 calc R U . . .
H42C H -0.272625 0.305501 0.771872 0.037 Uiso 1 1 calc R U . . .
La1 La 0.22957(2) 0.54637(2) 0.65437(2) 0.01089(5) Uani 1 1 d . . . . .
P1 P 0.53025(9) 0.50826(6) 0.20348(6) 0.01073(17) Uani 1 1 d . . . . .
Si1 Si -0.02961(10) 0.31722(7) 0.77269(8) 0.0174(2) Uani 1 1 d . . . . .
Te1 Te -0.03267(2) 0.49198(2) 0.75543(2) 0.01550(6) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C1 C2 1.392(5) . ?
C1 C6 1.395(5) . ?
C1 P1 1.800(3) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 C12 1.407(5) . ?
C7 P1 1.799(3) . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.384(5) . ?
C13 C14 1.393(5) . ?
C13 P1 1.800(3) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.399(5) . ?
C19 C20 1.400(5) . ?
C19 P1 1.799(3) . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.403(6) . ?
C25 C26 1.404(5) . ?
C25 La1 2.863(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.417(5) . ?
C26 La1 2.882(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.398(6) . ?
C27 La1 2.867(4) . ?
C27 H27 1.0000 . ?
C28 C29 1.396(6) . ?
C28 La1 2.832(4) . ?
C28 H28 1.0000 . ?
C29 La1 2.836(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.398(5) . ?
C30 C34 1.409(6) . ?
C30 La1 2.860(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.407(6) . ?
C31 La1 2.880(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.391(6) . ?
C32 La1 2.870(4) . ?
C32 H32 1.0000 . ?
C33 C34 1.422(6) . ?
C33 La1 2.858(4) . ?
C33 H33 1.0000 . ?
C34 La1 2.828(4) . ?
C34 H34 1.0000 . ?
C35 C36 1.393(6) . ?
C35 C39 1.408(6) . ?
C35 La1 2.849(4) . ?
C35 H35 1.0000 . ?
C36 C37 1.382(6) . ?
C36 La1 2.875(4) . ?
C36 H36 1.0000 . ?
C37 C38 1.392(6) . ?
C37 La1 2.877(4) . ?
C37 H37 1.0000 . ?
C38 C39 1.402(6) . ?
C38 La1 2.847(3) . ?
C38 H38 1.0000 . ?
C39 La1 2.818(4) . ?
C39 H39 1.0000 . ?
C40 Si1 1.876(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 Si1 1.875(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 Si1 1.873(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Si1 Te1 2.4755(12) . ?

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
C2 C1 C6 120.0(3) . . ?
C2 C1 P1 119.3(3) . . ?
C6 C1 P1 120.6(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C8 C7 C12 120.3(3) . . ?
C8 C7 P1 122.1(3) . . ?
C12 C7 P1 117.6(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
C18 C13 C14 120.3(3) . . ?
C18 C13 P1 120.6(3) . . ?
C14 C13 P1 118.7(3) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C13 C18 C17 119.6(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C24 C19 C20 119.4(3) . . ?
C24 C19 P1 122.4(3) . . ?
C20 C19 P1 118.2(2) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C29 C25 C26 107.6(4) . . ?
C29 C25 La1 74.7(2) . . ?
C26 C25 La1 76.6(2) . . ?
C29 C25 H25 125.5 . . ?
C26 C25 H25 125.5 . . ?
La1 C25 H25 125.5 . . ?
C25 C26 C27 107.9(4) . . ?
C25 C26 La1 75.1(2) . . ?
C27 C26 La1 75.1(2) . . ?
C25 C26 H26 125.5 . . ?
C27 C26 H26 125.5 . . ?
La1 C26 H26 125.5 . . ?
C28 C27 C26 107.6(4) . . ?
C28 C27 La1 74.4(2) . . ?
C26 C27 La1 76.3(2) . . ?
C28 C27 H27 125.5 . . ?
C26 C27 H27 125.5 . . ?
La1 C27 H27 125.5 . . ?
C29 C28 C27 108.3(4) . . ?
C29 C28 La1 75.9(2) . . ?
C27 C28 La1 77.2(2) . . ?
C29 C28 H28 125.0 . . ?
C27 C28 H28 125.0 . . ?
La1 C28 H28 125.0 . . ?
C28 C29 C25 108.5(4) . . ?
C28 C29 La1 75.6(2) . . ?
C25 C29 La1 76.8(2) . . ?
C28 C29 H29 125.0 . . ?
C25 C29 H29 125.0 . . ?
La1 C29 H29 125.0 . . ?
C31 C30 C34 108.0(4) . . ?
C31 C30 La1 76.7(2) . . ?
C34 C30 La1 74.4(2) . . ?
C31 C30 H30 125.3 . . ?
C34 C30 H30 125.3 . . ?
La1 C30 H30 125.3 . . ?
C30 C31 C32 108.4(4) . . ?
C30 C31 La1 75.1(2) . . ?
C32 C31 La1 75.4(2) . . ?
C30 C31 H31 125.2 . . ?
C32 C31 H31 125.2 . . ?
La1 C31 H31 125.2 . . ?
C33 C32 C31 108.2(4) . . ?
C33 C32 La1 75.4(2) . . ?
C31 C32 La1 76.2(2) . . ?
C33 C32 H32 125.2 . . ?
C31 C32 H32 125.2 . . ?
La1 C32 H32 125.2 . . ?
C32 C33 C34 108.0(4) . . ?
C32 C33 La1 76.4(2) . . ?
C34 C33 La1 74.4(2) . . ?
C32 C33 H33 125.4 . . ?
C34 C33 H33 125.4 . . ?
La1 C33 H33 125.4 . . ?
C30 C34 C33 107.4(4) . . ?
C30 C34 La1 76.9(2) . . ?
C33 C34 La1 76.7(2) . . ?
C30 C34 H34 125.3 . . ?
C33 C34 H34 125.3 . . ?
La1 C34 H34 125.3 . . ?
C36 C35 C39 107.5(4) . . ?
C36 C35 La1 76.9(2) . . ?
C39 C35 La1 74.4(2) . . ?
C36 C35 H35 125.5 . . ?
C39 C35 H35 125.5 . . ?
La1 C35 H35 125.5 . . ?
C37 C36 C35 108.8(4) . . ?
C37 C36 La1 76.2(2) . . ?
C35 C36 La1 74.9(2) . . ?
C37 C36 H36 125.0 . . ?
C35 C36 H36 125.0 . . ?
La1 C36 H36 125.0 . . ?
C36 C37 C38 108.2(4) . . ?
C36 C37 La1 76.0(2) . . ?
C38 C37 La1 74.7(2) . . ?
C36 C37 H37 125.3 . . ?
C38 C37 H37 125.3 . . ?
La1 C37 H37 125.3 . . ?
C37 C38 C39 108.1(4) . . ?
C37 C38 La1 77.1(2) . . ?
C39 C38 La1 74.5(2) . . ?
C37 C38 H38 125.3 . . ?
C39 C38 H38 125.3 . . ?
La1 C38 H38 125.3 . . ?
C38 C39 C35 107.5(4) . . ?
C38 C39 La1 76.8(2) . . ?
C35 C39 La1 76.8(2) . . ?
C38 C39 H39 125.3 . . ?
C35 C39 H39 125.3 . . ?
La1 C39 H39 125.3 . . ?
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 . . ?
C39 La1 C34 87.44(13) . . ?
C39 La1 C28 119.23(12) . . ?
C34 La1 C28 106.95(12) . . ?
C39 La1 C29 141.75(13) . . ?
C34 La1 C29 88.59(13) . . ?
C28 La1 C29 28.51(13) . . ?
C39 La1 C38 28.64(12) . . ?
C34 La1 C38 75.99(13) . . ?
C28 La1 C38 97.07(12) . . ?
C29 La1 C38 114.17(12) . . ?
C39 La1 C35 28.76(13) . . ?
C34 La1 C35 116.15(13) . . ?
C28 La1 C35 106.00(13) . . ?
C29 La1 C35 134.45(14) . . ?
C38 La1 C35 46.87(13) . . ?
C39 La1 C33 115.69(13) . . ?
C34 La1 C33 28.96(12) . . ?
C28 La1 C33 96.67(13) . . ?
C29 La1 C33 70.74(13) . . ?
C38 La1 C33 104.11(14) . . ?
C35 La1 C33 144.38(13) . . ?
C39 La1 C30 72.07(12) . . ?
C34 La1 C30 28.68(12) . . ?
C28 La1 C30 135.53(12) . . ?
C29 La1 C30 115.79(13) . . ?
C38 La1 C30 74.15(13) . . ?
C35 La1 C30 98.99(13) . . ?
C33 La1 C30 47.03(12) . . ?
C39 La1 C25 165.56(11) . . ?
C34 La1 C25 100.61(11) . . ?
C28 La1 C25 47.03(12) . . ?
C29 La1 C25 28.51(12) . . ?
C38 La1 C25 142.12(12) . . ?
C35 La1 C25 140.85(13) . . ?
C33 La1 C25 74.21(12) . . ?
C30 La1 C25 120.12(11) . . ?
C39 La1 C27 119.31(12) . . ?
C34 La1 C27 134.08(11) . . ?
C28 La1 C27 28.38(11) . . ?
C29 La1 C27 46.79(13) . . ?
C38 La1 C27 109.06(12) . . ?
C35 La1 C27 95.16(13) . . ?
C33 La1 C27 116.67(12) . . ?
C30 La1 C27 162.44(11) . . ?
C25 La1 C27 46.93(11) . . ?
C39 La1 C32 117.01(12) . . ?
C34 La1 C32 47.09(12) . . ?
C28 La1 C32 115.04(13) . . ?
C29 La1 C32 86.55(14) . . ?
C38 La1 C32 119.63(13) . . ?
C35 La1 C32 138.61(14) . . ?
C33 La1 C32 28.11(12) . . ?
C30 La1 C32 46.76(12) . . ?
C25 La1 C32 76.83(12) . . ?
C27 La1 C32 123.67(12) . . ?
C39 La1 C36 46.72(12) . . ?
C34 La1 C36 121.77(12) . . ?
C28 La1 C36 78.21(13) . . ?
C29 La1 C36 106.45(13) . . ?
C38 La1 C36 46.24(13) . . ?
C35 La1 C36 28.16(12) . . ?
C33 La1 C36 147.66(13) . . ?
C30 La1 C36 117.19(12) . . ?
C25 La1 C36 119.27(12) . . ?
C27 La1 C36 72.59(12) . . ?
C32 La1 C36 163.65(12) . . ?
C19 P1 C7 110.53(15) . . ?
C19 P1 C1 106.37(16) . . ?
C7 P1 C1 110.77(17) . . ?
C19 P1 C13 112.82(16) . . ?
C7 P1 C13 108.97(17) . . ?
C1 P1 C13 107.32(16) . . ?
C42 Si1 C41 109.26(19) . . ?
C42 Si1 C40 106.72(19) . . ?
C41 Si1 C40 106.09(19) . . ?
C42 Si1 Te1 109.42(14) . . ?
C41 Si1 Te1 110.17(14) . . ?
C40 Si1 Te1 114.99(13) . . ?
Si1 Te1 La1 106.27(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.5(5) . . . . ?
P1 C1 C2 C3 -179.3(3) . . . . ?
C1 C2 C3 C4 -3.5(5) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C2 C1 C6 C5 -0.1(5) . . . . ?
P1 C1 C6 C5 -178.2(3) . . . . ?
C12 C7 C8 C9 1.5(5) . . . . ?
P1 C7 C8 C9 -178.3(3) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C7 1.4(5) . . . . ?
C8 C7 C12 C11 -2.4(5) . . . . ?
P1 C7 C12 C11 177.4(3) . . . . ?
C18 C13 C14 C15 0.9(5) . . . . ?
P1 C13 C14 C15 174.2(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C14 C13 C18 C17 -1.3(5) . . . . ?
P1 C13 C18 C17 -174.4(3) . . . . ?
C16 C17 C18 C13 0.9(5) . . . . ?
C24 C19 C20 C21 -0.2(6) . . . . ?
P1 C19 C20 C21 178.6(3) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C20 C19 C24 C23 0.6(6) . . . . ?
P1 C19 C24 C23 -178.2(3) . . . . ?
C29 C25 C26 C27 0.3(4) . . . . ?
La1 C25 C26 C27 -68.6(2) . . . . ?
C29 C25 C26 La1 68.9(3) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
La1 C26 C27 C28 -68.5(3) . . . . ?
C25 C26 C27 La1 68.6(2) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
La1 C27 C28 C29 -70.2(3) . . . . ?
C26 C27 C28 La1 69.8(3) . . . . ?
C27 C28 C29 C25 0.7(4) . . . . ?
La1 C28 C29 C25 -70.4(3) . . . . ?
C27 C28 C29 La1 71.1(3) . . . . ?
C26 C25 C29 C28 -0.6(4) . . . . ?
La1 C25 C29 C28 69.6(3) . . . . ?
C26 C25 C29 La1 -70.2(3) . . . . ?
C34 C30 C31 C32 -0.3(4) . . . . ?
La1 C30 C31 C32 -68.7(3) . . . . ?
C34 C30 C31 La1 68.4(3) . . . . ?
C30 C31 C32 C33 -0.8(4) . . . . ?
La1 C31 C32 C33 -69.3(3) . . . . ?
C30 C31 C32 La1 68.5(3) . . . . ?
C31 C32 C33 C34 1.6(4) . . . . ?
La1 C32 C33 C34 -68.3(3) . . . . ?
C31 C32 C33 La1 69.9(3) . . . . ?
C31 C30 C34 C33 1.3(4) . . . . ?
La1 C30 C34 C33 71.3(3) . . . . ?
C31 C30 C34 La1 -70.0(3) . . . . ?
C32 C33 C34 C30 -1.8(4) . . . . ?
La1 C33 C34 C30 -71.5(3) . . . . ?
C32 C33 C34 La1 69.7(3) . . . . ?
C39 C35 C36 C37 0.6(4) . . . . ?
La1 C35 C36 C37 69.3(3) . . . . ?
C39 C35 C36 La1 -68.7(3) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
La1 C36 C37 C38 68.5(3) . . . . ?
C35 C36 C37 La1 -68.4(3) . . . . ?
C36 C37 C38 C39 -0.6(4) . . . . ?
La1 C37 C38 C39 68.7(3) . . . . ?
C36 C37 C38 La1 -69.3(3) . . . . ?
C37 C38 C39 C35 0.9(4) . . . . ?
La1 C38 C39 C35 71.4(3) . . . . ?
C37 C38 C39 La1 -70.5(3) . . . . ?
C36 C35 C39 C38 -0.9(4) . . . . ?
La1 C35 C39 C38 -71.4(3) . . . . ?
C36 C35 C39 La1 70.5(3) . . . . ?
C24 C19 P1 C7 21.5(4) . . . . ?
C20 C19 P1 C7 -157.3(3) . . . . ?
C24 C19 P1 C1 141.9(3) . . . . ?
C20 C19 P1 C1 -37.0(3) . . . . ?
C24 C19 P1 C13 -100.7(3) . . . . ?
C20 C19 P1 C13 80.4(3) . . . . ?
C8 C7 P1 C19 114.4(3) . . . . ?
C12 C7 P1 C19 -65.5(3) . . . . ?
C8 C7 P1 C1 -3.3(3) . . . . ?
C12 C7 P1 C1 176.9(3) . . . . ?
C8 C7 P1 C13 -121.1(3) . . . . ?
C12 C7 P1 C13 59.1(3) . . . . ?
C2 C1 P1 C19 -60.4(3) . . . . ?
C6 C1 P1 C19 117.7(3) . . . . ?
C2 C1 P1 C7 59.7(3) . . . . ?
C6 C1 P1 C7 -122.1(3) . . . . ?
C2 C1 P1 C13 178.6(3) . . . . ?
C6 C1 P1 C13 -3.3(3) . . . . ?
C18 C13 P1 C19 -30.2(3) . . . . ?
C14 C13 P1 C19 156.6(3) . . . . ?
C18 C13 P1 C7 -153.3(3) . . . . ?
C14 C13 P1 C7 33.4(3) . . . . ?
C18 C13 P1 C1 86.7(3) . . . . ?
C14 C13 P1 C1 -86.6(3) . . . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.054

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hq07_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2087077'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H30 N P2 1+), 2(C2 H3 O3 1-), C2 H3 N'
_chemical_formula_sum            'C78 H69 N3 O6 P4'
_chemical_formula_weight         1268.24

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.620(2)
_cell_length_b                   35.750(7)
_cell_length_c                   17.320(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.36(3)
_cell_angle_gamma                90
_cell_volume                     6521(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9109
_cell_measurement_theta_min      2.2439
_cell_measurement_theta_max      27.1306

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             2664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.633
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.232
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6858
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            175989
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11537
_reflns_number_gt                9648
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)'
_refine_special_details          
; 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+5.7788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11537
_refine_ls_number_parameters     823
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
P1 P 0.36250(5) 0.77787(2) 0.69122(3) 0.01261(11) Uani 1 1 d . . . . .
P2 P 0.46856(5) 0.72232(2) 0.80530(3) 0.01268(11) Uani 1 1 d . . . . .
P3 P 0.44586(5) 0.52950(2) 0.29034(3) 0.01356(11) Uani 1 1 d . . . . .
P4 P 0.65752(4) 0.48474(2) 0.24317(3) 0.01165(11) Uani 1 1 d . . . . .
O1 O 0.84577(16) 0.62669(5) 0.33518(10) 0.0385(4) Uani 1 1 d . . . . .
O2 O 0.9257(2) 0.64334(5) 0.45738(13) 0.0750(8) Uani 1 1 d . U . . .
O3 O 0.9610(2) 0.58613(5) 0.41452(11) 0.0563(6) Uani 1 1 d . . . . .
O4 O 0.01729(16) 0.41757(4) 0.08132(10) 0.0342(4) Uani 1 1 d . . . . .
O5 O 0.11720(14) 0.37570(4) 0.01488(9) 0.0263(4) Uani 1 1 d . . . . .
O6 O 0.11244(14) 0.36702(4) 0.13995(8) 0.0245(3) Uani 1 1 d . . . . .
N1 N 0.40632(15) 0.76069(4) 0.77475(9) 0.0155(4) Uani 1 1 d . . . . .
N2 N 0.58613(15) 0.51561(4) 0.28675(9) 0.0163(4) Uani 1 1 d . . . . .
N3 N 0.9315(2) 0.75667(8) 0.21575(16) 0.0571(7) Uani 1 1 d . . . . .
C1 C 0.23701(18) 0.81062(5) 0.69996(11) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.23224(19) 0.82918(6) 0.77032(12) 0.0204(4) Uani 1 1 d . . . . .
H2 H 0.292797 0.823664 0.814101 0.025 Uiso 1 1 calc R U . . .
C3 C 0.1388(2) 0.85573(6) 0.77614(13) 0.0258(5) Uani 1 1 d . . . . .
H3 H 0.134576 0.868225 0.824145 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0517(2) 0.86401(6) 0.71214(13) 0.0247(5) Uani 1 1 d . . . . .
H4 H -0.012494 0.882124 0.716528 0.030 Uiso 1 1 calc R U . . .
C5 C 0.05698(19) 0.84623(6) 0.64186(13) 0.0229(5) Uani 1 1 d . . . . .
H5 H -0.002272 0.852402 0.597864 0.027 Uiso 1 1 calc R U . . .
C6 C 0.14915(18) 0.81932(6) 0.63579(12) 0.0191(4) Uani 1 1 d . . . . .
H6 H 0.152366 0.806786 0.587718 0.023 Uiso 1 1 calc R U . . .
C7 C 0.48900(18) 0.80378(5) 0.65686(11) 0.0136(4) Uani 1 1 d . . . . .
C8 C 0.6008(2) 0.80958(6) 0.70607(13) 0.0239(5) Uani 1 1 d . . . . .
H8 H 0.611302 0.798969 0.756781 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6977(2) 0.83090(7) 0.68139(14) 0.0305(5) Uani 1 1 d . . . . .
H9 H 0.773711 0.835317 0.715447 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6827(2) 0.84558(6) 0.60718(13) 0.0253(5) Uani 1 1 d . . . . .
H10 H 0.750456 0.858948 0.589060 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5699(2) 0.84098(6) 0.55916(13) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.559310 0.852073 0.508907 0.028 Uiso 1 1 calc R U . . .
C12 C 0.47250(19) 0.82044(6) 0.58330(12) 0.0197(4) Uani 1 1 d . . . . .
H12 H 0.394581 0.817626 0.550176 0.024 Uiso 1 1 calc R U . . .
C13 C 0.29948(18) 0.74473(5) 0.61785(11) 0.0162(4) Uani 1 1 d . . . . .
C14 C 0.1850(2) 0.72750(6) 0.62817(13) 0.0227(5) Uani 1 1 d . . . . .
H14 H 0.145105 0.732981 0.672921 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1296(2) 0.70241(6) 0.57318(14) 0.0288(5) Uani 1 1 d . . . . .
H15 H 0.051632 0.690669 0.580323 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1870(2) 0.69436(6) 0.50791(14) 0.0295(5) Uani 1 1 d . . . . .
H16 H 0.148376 0.677270 0.470060 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3006(2) 0.71122(6) 0.49792(13) 0.0291(5) Uani 1 1 d . . . . .
H17 H 0.339890 0.705660 0.453006 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3582(2) 0.73629(6) 0.55291(12) 0.0220(5) Uani 1 1 d . . . . .
H18 H 0.437012 0.747534 0.546041 0.026 Uiso 1 1 calc R U . . .
C19 C 0.59908(18) 0.73189(5) 0.87979(11) 0.0148(4) Uani 1 1 d . . . . .
C20 C 0.68791(19) 0.70453(6) 0.90552(12) 0.0191(4) Uani 1 1 d . . . . .
H20 H 0.684604 0.680787 0.880696 0.023 Uiso 1 1 calc R U . . .
C21 C 0.7811(2) 0.71182(6) 0.96722(13) 0.0246(5) Uani 1 1 d . . . . .
H21 H 0.841249 0.693018 0.984848 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7868(2) 0.74641(7) 1.00320(13) 0.0290(5) Uani 1 1 d . . . . .
H22 H 0.849272 0.751136 1.046465 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7016(2) 0.77411(6) 0.97617(13) 0.0285(5) Uani 1 1 d . . . . .
H23 H 0.707847 0.798191 0.999545 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6072(2) 0.76691(6) 0.91522(12) 0.0204(4) Uani 1 1 d . . . . .
H24 H 0.547906 0.785904 0.897516 0.025 Uiso 1 1 calc R U . . .
C25 C 0.52926(19) 0.69280(5) 0.73464(11) 0.0167(4) Uani 1 1 d . . . . .
C26 C 0.4576(2) 0.66347(6) 0.69851(12) 0.0221(5) Uani 1 1 d . . . . .
H26 H 0.374590 0.658687 0.710989 0.027 Uiso 1 1 calc R U . . .
C27 C 0.5080(2) 0.64138(6) 0.64447(13) 0.0297(6) Uani 1 1 d . . . . .
H27 H 0.459327 0.621409 0.619846 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6288(2) 0.64824(6) 0.62614(13) 0.0320(6) Uani 1 1 d . . . . .
H28 H 0.663654 0.632590 0.589964 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6989(2) 0.67786(7) 0.66036(13) 0.0305(5) Uani 1 1 d . . . . .
H29 H 0.781084 0.682932 0.646705 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6495(2) 0.69998(6) 0.71424(12) 0.0227(5) Uani 1 1 d . . . . .
H30 H 0.697939 0.720285 0.737663 0.027 Uiso 1 1 calc R U . . .
C31 C 0.35397(18) 0.69564(5) 0.85020(11) 0.0158(4) Uani 1 1 d . . . . .
C32 C 0.2404(2) 0.71198(6) 0.86386(13) 0.0261(5) Uani 1 1 d . . . . .
H32 H 0.220492 0.736690 0.846148 0.031 Uiso 1 1 calc R U . . .
C33 C 0.1562(2) 0.69234(8) 0.90325(15) 0.0370(6) Uani 1 1 d . . . . .
H33 H 0.078859 0.703687 0.912973 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1842(2) 0.65633(7) 0.92842(13) 0.0325(6) Uani 1 1 d . . . . .
H34 H 0.126669 0.643024 0.955979 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2958(2) 0.63959(6) 0.91364(12) 0.0269(5) Uani 1 1 d . . . . .
H35 H 0.313991 0.614605 0.930106 0.032 Uiso 1 1 calc R U . . .
C36 C 0.3811(2) 0.65901(5) 0.87504(11) 0.0205(5) Uani 1 1 d . . . . .
H36 H 0.458210 0.647490 0.865375 0.025 Uiso 1 1 calc R U . . .
C37 C 0.45875(19) 0.57084(5) 0.35016(11) 0.0157(4) Uani 1 1 d . . . . .
C38 C 0.56470(19) 0.59384(5) 0.35048(12) 0.0195(4) Uani 1 1 d . . . . .
H38 H 0.629466 0.587624 0.319611 0.023 Uiso 1 1 calc R U . . .
C39 C 0.5752(2) 0.62589(6) 0.39615(12) 0.0220(5) Uani 1 1 d . . . . .
H39 H 0.647271 0.641672 0.396623 0.026 Uiso 1 1 calc R U . . .
C40 C 0.4810(2) 0.63475(6) 0.44073(12) 0.0226(5) Uani 1 1 d . . . . .
H40 H 0.488756 0.656671 0.471985 0.027 Uiso 1 1 calc R U . . .
C41 C 0.3756(2) 0.61222(6) 0.44062(13) 0.0250(5) Uani 1 1 d . . . . .
H41 H 0.311323 0.618633 0.471671 0.030 Uiso 1 1 calc R U . . .
C42 C 0.3636(2) 0.58013(6) 0.39505(12) 0.0212(5) Uani 1 1 d . . . . .
H42 H 0.290903 0.564618 0.394534 0.025 Uiso 1 1 calc R U . . .
C43 C 0.36072(18) 0.54184(5) 0.19723(11) 0.0150(4) Uani 1 1 d . . . . .
C44 C 0.3542(2) 0.57915(6) 0.17295(12) 0.0206(5) Uani 1 1 d . . . . .
H44 H 0.390684 0.598240 0.206870 0.025 Uiso 1 1 calc R U . . .
C45 C 0.2947(2) 0.58836(6) 0.09958(12) 0.0231(5) Uani 1 1 d . . . . .
H45 H 0.290101 0.613780 0.083503 0.028 Uiso 1 1 calc R U . . .
C46 C 0.24198(19) 0.56076(6) 0.04951(12) 0.0210(5) Uani 1 1 d . . . . .
H46 H 0.200483 0.567240 -0.000574 0.025 Uiso 1 1 calc R U . . .
C47 C 0.24990(18) 0.52359(6) 0.07270(12) 0.0194(4) Uani 1 1 d . . . . .
H47 H 0.215154 0.504570 0.038028 0.023 Uiso 1 1 calc R U . . .
C48 C 0.30816(18) 0.51416(6) 0.14608(12) 0.0169(4) Uani 1 1 d . . . . .
H48 H 0.312476 0.488681 0.161798 0.020 Uiso 1 1 calc R U . . .
C49 C 0.35150(18) 0.49674(5) 0.33768(11) 0.0154(4) Uani 1 1 d . . . . .
C50 C 0.2214(2) 0.49249(6) 0.31748(13) 0.0227(5) Uani 1 1 d . . . . .
H50 H 0.178627 0.505993 0.274682 0.027 Uiso 1 1 calc R U . . .
C51 C 0.1540(2) 0.46844(6) 0.36002(14) 0.0294(5) Uani 1 1 d . . . . .
H51 H 0.065236 0.465295 0.345557 0.035 Uiso 1 1 calc R U . . .
C52 C 0.2145(2) 0.44902(6) 0.42318(14) 0.0287(5) Uani 1 1 d . . . . .
H52 H 0.167519 0.432921 0.452467 0.034 Uiso 1 1 calc R U . . .
C53 C 0.3442(2) 0.45319(6) 0.44345(13) 0.0266(5) Uani 1 1 d . . . . .
H53 H 0.386321 0.439808 0.486636 0.032 Uiso 1 1 calc R U . . .
C54 C 0.4127(2) 0.47674(6) 0.40109(12) 0.0207(5) Uani 1 1 d . . . . .
H54 H 0.501702 0.479360 0.415130 0.025 Uiso 1 1 calc R U . . .
C55 C 0.55610(17) 0.45643(5) 0.17569(11) 0.0145(4) Uani 1 1 d . . . . .
C56 C 0.55009(19) 0.46162(6) 0.09561(12) 0.0201(4) Uani 1 1 d . . . . .
H56 H 0.607255 0.478322 0.075361 0.024 Uiso 1 1 calc R U . . .
C57 C 0.4604(2) 0.44232(6) 0.04545(13) 0.0270(5) Uani 1 1 d . . . . .
H57 H 0.456211 0.445772 -0.009203 0.032 Uiso 1 1 calc R U . . .
C58 C 0.3771(2) 0.41813(6) 0.07492(14) 0.0292(5) Uani 1 1 d . . . . .
H58 H 0.314687 0.405380 0.040455 0.035 Uiso 1 1 calc R U . . .
C59 C 0.3841(2) 0.41230(6) 0.15460(14) 0.0255(5) Uani 1 1 d . . . . .
H59 H 0.327538 0.395250 0.174389 0.031 Uiso 1 1 calc R U . . .
C60 C 0.47326(18) 0.43127(5) 0.20521(13) 0.0186(4) Uani 1 1 d . . . . .
H60 H 0.478266 0.427248 0.259732 0.022 Uiso 1 1 calc R U . . .
C61 C 0.74058(17) 0.45343(5) 0.31308(11) 0.0150(4) Uani 1 1 d . . . . .
C62 C 0.77393(19) 0.41744(5) 0.29114(12) 0.0191(4) Uani 1 1 d . . . . .
H62 H 0.748934 0.408859 0.239540 0.023 Uiso 1 1 calc R U . . .
C63 C 0.8435(2) 0.39442(6) 0.34493(13) 0.0243(5) Uani 1 1 d . . . . .
H63 H 0.865723 0.369963 0.330064 0.029 Uiso 1 1 calc R U . . .
C64 C 0.8806(2) 0.40656(6) 0.41958(13) 0.0253(5) Uani 1 1 d . . . . .
H64 H 0.928718 0.390568 0.455961 0.030 Uiso 1 1 calc R U . . .
C65 C 0.8480(2) 0.44222(6) 0.44196(13) 0.0254(5) Uani 1 1 d . . . . .
H65 H 0.873752 0.450545 0.493655 0.030 Uiso 1 1 calc R U . . .
C66 C 0.77751(18) 0.46580(6) 0.38887(12) 0.0193(4) Uani 1 1 d . . . . .
H66 H 0.754818 0.490142 0.404234 0.023 Uiso 1 1 calc R U . . .
C67 C 0.76993(17) 0.50613(5) 0.18809(11) 0.0127(4) Uani 1 1 d . . . . .
C68 C 0.86755(18) 0.48495(5) 0.16285(12) 0.0166(4) Uani 1 1 d . . . . .
H68 H 0.879942 0.459726 0.179314 0.020 Uiso 1 1 calc R U . . .
C69 C 0.94614(19) 0.50075(6) 0.11389(12) 0.0210(5) Uani 1 1 d . . . . .
H69 H 1.012890 0.486425 0.097066 0.025 Uiso 1 1 calc R U . . .
C70 C 0.92740(19) 0.53749(6) 0.08939(12) 0.0214(5) Uani 1 1 d . . . . .
H70 H 0.980613 0.548215 0.055209 0.026 Uiso 1 1 calc R U . . .
C71 C 0.83159(19) 0.55846(6) 0.11460(12) 0.0213(5) Uani 1 1 d . . . . .
H71 H 0.819729 0.583684 0.098012 0.026 Uiso 1 1 calc R U . . .
C72 C 0.75263(19) 0.54313(5) 0.16376(12) 0.0178(4) Uani 1 1 d . . . . .
H72 H 0.686859 0.557765 0.180889 0.021 Uiso 1 1 calc R U . . .
C73 C 0.9061(2) 0.62197(7) 0.40092(16) 0.0378(6) Uani 1 1 d . . . . .
C74 C 0.9348(3) 0.55936(7) 0.35486(15) 0.0413(6) Uani 1 1 d . . . . .
H74A H 0.970438 0.535148 0.372954 0.062 Uiso 1 1 calc R U . . .
H74B H 0.973044 0.567343 0.308980 0.062 Uiso 1 1 calc R U . . .
H74C H 0.842717 0.556987 0.341173 0.062 Uiso 1 1 calc R U . . .
C75 C 0.07924(19) 0.38906(6) 0.07321(12) 0.0200(5) Uani 1 1 d . . . . .
C76 C 0.0660(2) 0.37936(9) 0.20901(14) 0.0423(7) Uani 1 1 d . . . . .
H76A H 0.087509 0.360887 0.250407 0.063 Uiso 1 1 calc R U . . .
H76B H -0.026394 0.382261 0.199115 0.063 Uiso 1 1 calc R U . . .
H76C H 0.104963 0.403438 0.225121 0.063 Uiso 1 1 calc R U . . .
C77 C 0.9350(3) 0.71656(7) 0.33935(15) 0.0389(6) Uani 1 1 d . . . . .
H77A H 0.909573 0.690889 0.324895 0.058 Uiso 1 1 calc R U . . .
H77B H 0.875521 0.727153 0.372280 0.058 Uiso 1 1 calc R U . . .
H77C H 1.020785 0.716430 0.368044 0.058 Uiso 1 1 calc R U . . .
C78 C 0.9339(2) 0.73889(7) 0.27002(15) 0.0311(5) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
P1 N1 1.5858(17) . ?
P1 C1 1.7947(19) . ?
P1 C7 1.7947(19) . ?
P1 C13 1.802(2) . ?
P2 N1 1.5838(16) . ?
P2 C25 1.797(2) . ?
P2 C31 1.799(2) . ?
P2 C19 1.801(2) . ?
P3 N2 1.5790(17) . ?
P3 C43 1.800(2) . ?
P3 C37 1.800(2) . ?
P3 C49 1.805(2) . ?
P4 N2 1.5840(17) . ?
P4 C67 1.7922(19) . ?
P4 C61 1.7953(19) . ?
P4 C55 1.797(2) . ?
O1 C73 1.245(3) . ?
O2 C73 1.237(3) . ?
O3 C74 1.410(3) . ?
O3 C73 1.415(3) . ?
O4 C75 1.231(3) . ?
O5 C75 1.231(3) . ?
O6 C75 1.406(2) . ?
O6 C76 1.421(3) . ?
N3 C78 1.132(3) . ?
C1 C6 1.392(3) . ?
C1 C2 1.394(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 C12 1.397(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.387(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 C24 1.392(3) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.392(3) . ?
C25 C26 1.396(3) . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.387(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.391(3) . ?
C37 C38 1.393(3) . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.396(3) . ?
C43 C44 1.398(3) . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.390(3) . ?
C49 C54 1.399(3) . ?
C50 C51 1.389(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.393(3) . ?
C55 C60 1.400(3) . ?
C56 C57 1.388(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.393(3) . ?
C61 C62 1.400(3) . ?
C62 C63 1.384(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.373(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.393(3) . ?
C67 C68 1.398(3) . ?
C68 C69 1.384(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.387(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.441(4) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?

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
N1 P1 C1 108.07(9) . . ?
N1 P1 C7 110.96(9) . . ?
C1 P1 C7 106.67(9) . . ?
N1 P1 C13 115.32(9) . . ?
C1 P1 C13 105.99(9) . . ?
C7 P1 C13 109.36(9) . . ?
N1 P2 C25 116.85(9) . . ?
N1 P2 C31 109.10(9) . . ?
C25 P2 C31 107.72(9) . . ?
N1 P2 C19 108.96(9) . . ?
C25 P2 C19 106.80(9) . . ?
C31 P2 C19 106.98(9) . . ?
N2 P3 C43 114.21(9) . . ?
N2 P3 C37 106.16(9) . . ?
C43 P3 C37 107.86(9) . . ?
N2 P3 C49 113.28(9) . . ?
C43 P3 C49 108.77(9) . . ?
C37 P3 C49 106.08(9) . . ?
N2 P4 C67 110.39(9) . . ?
N2 P4 C61 109.68(9) . . ?
C67 P4 C61 108.78(9) . . ?
N2 P4 C55 114.76(9) . . ?
C67 P4 C55 106.19(9) . . ?
C61 P4 C55 106.82(9) . . ?
C74 O3 C73 117.02(19) . . ?
C75 O6 C76 116.13(17) . . ?
P2 N1 P1 134.55(11) . . ?
P3 N2 P4 138.54(11) . . ?
C6 C1 C2 119.73(18) . . ?
C6 C1 P1 120.50(15) . . ?
C2 C1 P1 119.65(15) . . ?
C3 C2 C1 119.72(19) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 119.65(18) . . ?
C8 C7 P1 119.48(15) . . ?
C12 C7 P1 120.70(15) . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 119.54(19) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C18 C13 C14 119.82(19) . . ?
C18 C13 P1 123.36(16) . . ?
C14 C13 P1 116.81(16) . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 119.4(2) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C24 119.31(18) . . ?
C20 C19 P2 121.58(15) . . ?
C24 C19 P2 119.03(15) . . ?
C21 C20 C19 120.19(19) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.11(19) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C30 C25 C26 119.31(19) . . ?
C30 C25 P2 119.05(15) . . ?
C26 C25 P2 121.62(16) . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C32 C31 C36 119.49(19) . . ?
C32 C31 P2 120.07(15) . . ?
C36 C31 P2 120.37(16) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 119.9(2) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C42 C37 C38 120.04(18) . . ?
C42 C37 P3 120.69(15) . . ?
C38 C37 P3 119.26(15) . . ?
C39 C38 C37 119.69(19) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.85(19) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 119.9(2) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 119.6(2) . . ?
C41 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
C48 C43 C44 119.03(18) . . ?
C48 C43 P3 120.58(15) . . ?
C44 C43 P3 120.23(15) . . ?
C45 C44 C43 120.15(19) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 120.42(19) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.78(19) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.22(19) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 120.39(19) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C50 C49 C54 119.26(19) . . ?
C50 C49 P3 123.26(15) . . ?
C54 C49 P3 117.33(15) . . ?
C51 C50 C49 119.8(2) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C50 120.7(2) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 119.6(2) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.3(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C49 120.3(2) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C56 C55 C60 119.90(18) . . ?
C56 C55 P4 121.33(15) . . ?
C60 C55 P4 118.48(15) . . ?
C57 C56 C55 119.8(2) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C58 C57 C56 120.1(2) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.4(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 120.1(2) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C55 119.7(2) . . ?
C59 C60 H60 120.2 . . ?
C55 C60 H60 120.2 . . ?
C66 C61 C62 119.80(18) . . ?
C66 C61 P4 119.50(15) . . ?
C62 C61 P4 120.63(15) . . ?
C63 C62 C61 119.7(2) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 120.7(2) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 120.1(2) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.2(2) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 119.5(2) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
C72 C67 C68 119.60(18) . . ?
C72 C67 P4 119.68(15) . . ?
C68 C67 P4 120.42(14) . . ?
C69 C68 C67 120.00(18) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 119.98(19) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.05(19) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.65(19) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C71 C72 C67 119.71(19) . . ?
C71 C72 H72 120.1 . . ?
C67 C72 H72 120.1 . . ?
O2 C73 O1 130.8(2) . . ?
O2 C73 O3 113.8(2) . . ?
O1 C73 O3 115.3(2) . . ?
O3 C74 H74A 109.5 . . ?
O3 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O3 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O4 C75 O5 130.6(2) . . ?
O4 C75 O6 116.86(19) . . ?
O5 C75 O6 112.52(18) . . ?
O6 C76 H76A 109.5 . . ?
O6 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O6 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N3 C78 C77 179.1(3) . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.050

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jg224loesen
_database_code_depnum_ccdc_archive 'CCDC 2087070'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 P 1+, C3 H9 S Si 1-'
_chemical_formula_sum            'C27 H29 P S Si'
_chemical_formula_weight         444.62

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.6627(3)
_cell_length_b                   15.3022(3)
_cell_length_c                   18.0163(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4869.41(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44564
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      72.56

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.151
_exptl_absorpt_coefficient_mu    2.344
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3338
_exptl_absorpt_correction_T_max  0.8433
_exptl_absorpt_process_details   
; 
STOE LANA, absorption correction by scaling of reflection intensities. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            42306
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.909
_diffrn_reflns_theta_max         66.496
_diffrn_reflns_theta_full        66.496
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4276
_reflns_number_gt                3780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
; 
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016) 
;
_computing_cell_refinement       
; 
X-Area Recipe 1.33.0.0 (STOE, 2015) 
;
_computing_data_reduction        
; 
X-Area Integrate 1.71.0.0 (STOE, 2016) 
X-Area LANA 1.68.2.0 (STOE, 2016) 
;
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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.)'
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+1.4315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4276
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.40046(10) 0.43922(11) 0.35577(10) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.33164(11) 0.39559(12) 0.34875(10) 0.0290(4) Uani 1 1 d . . . . .
H2 H 0.286287 0.425540 0.355124 0.035 Uiso 1 1 calc R U . . .
C3 C 0.33134(11) 0.30669(12) 0.33211(11) 0.0331(4) Uani 1 1 d . . . . .
H3 H 0.285521 0.277490 0.326520 0.040 Uiso 1 1 calc R U . . .
C4 C 0.39845(11) 0.26162(12) 0.32385(10) 0.0320(4) Uani 1 1 d . . . . .
H4 H 0.397825 0.202192 0.313072 0.038 Uiso 1 1 calc R U . . .
C5 C 0.46670(11) 0.30507(12) 0.33164(11) 0.0330(4) Uani 1 1 d . . . . .
H5 H 0.511827 0.274312 0.326642 0.040 Uiso 1 1 calc R U . . .
C6 C 0.46866(11) 0.39438(12) 0.34688(10) 0.0284(4) Uani 1 1 d . . . . .
H6 H 0.514646 0.423569 0.351049 0.034 Uiso 1 1 calc R U . . .
C7 C 0.36157(9) 0.60722(11) 0.28765(9) 0.0236(4) Uani 1 1 d . . . . .
C8 C 0.34286(10) 0.55925(12) 0.22453(10) 0.0276(4) Uani 1 1 d . . . . .
H8 H 0.342469 0.498502 0.226008 0.033 Uiso 1 1 calc R U . . .
C9 C 0.32479(11) 0.60312(13) 0.15932(10) 0.0318(4) Uani 1 1 d . . . . .
H9 H 0.313092 0.571558 0.116730 0.038 Uiso 1 1 calc R U . . .
C10 C 0.32413(10) 0.69347(13) 0.15748(11) 0.0320(4) Uani 1 1 d . . . . .
H10 H 0.312531 0.722227 0.113454 0.038 Uiso 1 1 calc R U . . .
C11 C 0.34060(10) 0.74159(12) 0.22072(11) 0.0304(4) Uani 1 1 d . . . . .
H11 H 0.338608 0.802311 0.219546 0.036 Uiso 1 1 calc R U . . .
C12 C 0.36005(10) 0.69856(12) 0.28560(10) 0.0274(4) Uani 1 1 d . . . . .
H12 H 0.372118 0.730481 0.327905 0.033 Uiso 1 1 calc R U . . .
C13 C 0.48460(10) 0.60291(11) 0.39278(10) 0.0241(4) Uani 1 1 d . . . . .
C14 C 0.54171(10) 0.59669(11) 0.33905(9) 0.0259(4) Uani 1 1 d . . . . .
H14 H 0.532326 0.568148 0.294415 0.031 Uiso 1 1 calc R U . . .
C15 C 0.61195(10) 0.63303(12) 0.35249(10) 0.0274(4) Uani 1 1 d . . . . .
H15 H 0.650134 0.628333 0.317169 0.033 Uiso 1 1 calc R U . . .
C16 C 0.62557(10) 0.67669(11) 0.41896(10) 0.0286(4) Uani 1 1 d . . . . .
H16 H 0.673036 0.700698 0.428103 0.034 Uiso 1 1 calc R U . . .
C17 C 0.56880(10) 0.68455(11) 0.47152(10) 0.0287(4) Uani 1 1 d . . . . .
H17 H 0.578141 0.714291 0.515597 0.034 Uiso 1 1 calc R U . . .
C18 C 0.49804(10) 0.64822(11) 0.45871(10) 0.0259(4) Uani 1 1 d . . . . .
H18 H 0.459783 0.654027 0.493840 0.031 Uiso 1 1 calc R U . . .
C19 C 0.33041(9) 0.57412(11) 0.44720(9) 0.0226(4) Uani 1 1 d . . . . .
C20 C 0.26255(10) 0.61853(11) 0.43686(10) 0.0275(4) Uani 1 1 d . . . . .
H20 H 0.248015 0.636664 0.389698 0.033 Uiso 1 1 calc R U . . .
C21 C 0.21684(11) 0.63544(12) 0.49771(10) 0.0305(4) Uani 1 1 d . . . . .
H21 H 0.171397 0.665179 0.491199 0.037 Uiso 1 1 calc R U . . .
C22 C 0.23805(11) 0.60856(11) 0.56814(10) 0.0296(4) Uani 1 1 d . . . . .
H22 H 0.207527 0.621761 0.608677 0.035 Uiso 1 1 calc R U . . .
C23 C 0.30466(11) 0.56202(11) 0.57845(10) 0.0280(4) Uani 1 1 d . . . . .
H23 H 0.318500 0.543145 0.625607 0.034 Uiso 1 1 calc R U . . .
C24 C 0.35039(10) 0.54391(11) 0.51783(10) 0.0264(4) Uani 1 1 d . . . . .
H24 H 0.394508 0.511575 0.524140 0.032 Uiso 1 1 calc R U . . .
C25 C 0.49698(12) 0.37824(13) 0.14337(12) 0.0376(4) Uani 1 1 d . . . . .
H25A H 0.465535 0.404156 0.180843 0.056 Uiso 1 1 calc R U . . .
H25B H 0.513812 0.321827 0.159827 0.056 Uiso 1 1 calc R U . . .
H25C H 0.468518 0.371956 0.098290 0.056 Uiso 1 1 calc R U . . .
C26 C 0.63579(12) 0.39813(13) 0.04757(11) 0.0353(4) Uani 1 1 d . . . . .
H26A H 0.658958 0.345126 0.064789 0.053 Uiso 1 1 calc R U . . .
H26B H 0.674277 0.437576 0.030437 0.053 Uiso 1 1 calc R U . . .
H26C H 0.601748 0.385034 0.007546 0.053 Uiso 1 1 calc R U . . .
C27 C 0.53823(13) 0.55531(13) 0.09133(12) 0.0388(5) Uani 1 1 d . . . . .
H27A H 0.577604 0.596760 0.080843 0.058 Uiso 1 1 calc R U . . .
H27B H 0.505084 0.578688 0.128605 0.058 Uiso 1 1 calc R U . . .
H27C H 0.509911 0.543912 0.046894 0.058 Uiso 1 1 calc R U . . .
Si1 Si 0.58158(3) 0.45049(3) 0.12598(3) 0.02689(14) Uani 1 1 d . . . . .
P1 P 0.39423(2) 0.55489(3) 0.37119(2) 0.02181(13) Uani 1 1 d . . . . .
S1 S 0.65034(3) 0.47210(3) 0.21682(3) 0.03326(14) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C1 C2 1.392(2) . ?
C1 C6 1.396(2) . ?
C1 P1 1.7950(17) . ?
C2 C3 1.393(3) . ?
C3 C4 1.379(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.394(3) . ?
C7 C8 1.393(2) . ?
C7 C12 1.398(3) . ?
C7 P1 1.7998(17) . ?
C8 C9 1.390(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.385(3) . ?
C13 C18 1.396(2) . ?
C13 C14 1.401(2) . ?
C13 P1 1.7998(18) . ?
C14 C15 1.381(2) . ?
C15 C16 1.392(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.387(2) . ?
C19 C20 1.390(2) . ?
C19 C24 1.399(3) . ?
C19 P1 1.7980(17) . ?
C20 C21 1.386(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.386(3) . ?
C25 Si1 1.885(2) . ?
C26 Si1 1.885(2) . ?
C27 Si1 1.884(2) . ?
Si1 S1 2.0648(7) . ?

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
C2 C1 C6 120.48(16) . . ?
C2 C1 P1 115.68(13) . . ?
C6 C1 P1 123.74(14) . . ?
C1 C2 C3 119.41(17) . . ?
C4 C3 C2 120.55(18) . . ?
C3 C4 C5 119.83(18) . . ?
C4 C5 C6 120.83(18) . . ?
C5 C6 C1 118.89(17) . . ?
C8 C7 C12 120.03(16) . . ?
C8 C7 P1 121.61(14) . . ?
C12 C7 P1 118.23(13) . . ?
C9 C8 C7 119.32(17) . . ?
C10 C9 C8 120.33(18) . . ?
C9 C10 C11 120.61(17) . . ?
C12 C11 C10 119.52(17) . . ?
C11 C12 C7 120.15(17) . . ?
C18 C13 C14 119.96(16) . . ?
C18 C13 P1 122.51(13) . . ?
C14 C13 P1 117.48(13) . . ?
C15 C14 C13 119.88(16) . . ?
C14 C15 C16 119.95(17) . . ?
C17 C16 C15 120.32(17) . . ?
C16 C17 C18 120.27(17) . . ?
C17 C18 C13 119.59(17) . . ?
C20 C19 C24 120.06(16) . . ?
C20 C19 P1 121.23(13) . . ?
C24 C19 P1 118.71(13) . . ?
C21 C20 C19 119.18(17) . . ?
C22 C21 C20 120.76(17) . . ?
C21 C22 C23 120.28(17) . . ?
C24 C23 C22 119.41(17) . . ?
C23 C24 C19 120.23(16) . . ?
C27 Si1 C25 103.43(10) . . ?
C27 Si1 C26 108.66(10) . . ?
C25 Si1 C26 106.14(9) . . ?
C27 Si1 S1 111.43(7) . . ?
C25 Si1 S1 115.37(7) . . ?
C26 Si1 S1 111.30(7) . . ?
C1 P1 C19 108.52(8) . . ?
C1 P1 C13 112.44(8) . . ?
C19 P1 C13 108.94(8) . . ?
C1 P1 C7 109.20(8) . . ?
C19 P1 C7 111.29(8) . . ?
C13 P1 C7 106.46(8) . . ?

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
C6 C1 C2 C3 -0.5(3) . . . . ?
P1 C1 C2 C3 176.04(14) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
P1 C1 C6 C5 -176.96(14) . . . . ?
C12 C7 C8 C9 1.7(3) . . . . ?
P1 C7 C8 C9 -173.98(14) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 1.9(3) . . . . ?
C10 C11 C12 C7 -1.3(3) . . . . ?
C8 C7 C12 C11 -0.6(3) . . . . ?
P1 C7 C12 C11 175.30(14) . . . . ?
C18 C13 C14 C15 2.1(3) . . . . ?
P1 C13 C14 C15 179.48(13) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C14 C13 C18 C17 -2.0(3) . . . . ?
P1 C13 C18 C17 -179.25(13) . . . . ?
C24 C19 C20 C21 2.6(3) . . . . ?
P1 C19 C20 C21 -176.97(14) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 -1.8(3) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C22 C23 C24 C19 1.5(3) . . . . ?
C20 C19 C24 C23 -3.4(3) . . . . ?
P1 C19 C24 C23 176.24(13) . . . . ?
C2 C1 P1 C19 51.04(16) . . . . ?
C6 C1 P1 C19 -132.49(15) . . . . ?
C2 C1 P1 C13 171.62(13) . . . . ?
C6 C1 P1 C13 -11.91(18) . . . . ?
C2 C1 P1 C7 -70.44(15) . . . . ?
C6 C1 P1 C7 106.03(16) . . . . ?
C20 C19 P1 C1 -115.52(14) . . . . ?
C24 C19 P1 C1 64.87(15) . . . . ?
C20 C19 P1 C13 121.75(14) . . . . ?
C24 C19 P1 C13 -57.85(15) . . . . ?
C20 C19 P1 C7 4.67(17) . . . . ?
C24 C19 P1 C7 -174.94(13) . . . . ?
C18 C13 P1 C1 -121.39(15) . . . . ?
C14 C13 P1 C1 61.27(15) . . . . ?
C18 C13 P1 C19 -1.05(17) . . . . ?
C14 C13 P1 C19 -178.39(13) . . . . ?
C18 C13 P1 C7 119.07(15) . . . . ?
C14 C13 P1 C7 -58.27(15) . . . . ?
C8 C7 P1 C1 2.08(17) . . . . ?
C12 C7 P1 C1 -173.70(13) . . . . ?
C8 C7 P1 C19 -117.70(15) . . . . ?
C12 C7 P1 C19 66.51(15) . . . . ?
C8 C7 P1 C13 123.71(15) . . . . ?
C12 C7 P1 C13 -52.08(15) . . . . ?

_refine_diff_density_max         0.219
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.050

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jg354loesen
_database_code_depnum_ccdc_archive 'CCDC 2087072'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 P 1+, C3 H9 Si Te 1-'
_chemical_formula_sum            'C27 H29 P Si Te'
_chemical_formula_weight         540.16

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'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   9.5283(2)
_cell_length_b                   10.6121(2)
_cell_length_c                   12.3821(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.136(2)
_cell_angle_gamma                90
_cell_volume                     1252.02(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23045
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      76.10

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    10.510
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3674
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
STOE LANA, absorption correction by scaling of reflection intensities. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            19271
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.570
_diffrn_reflns_theta_max         66.487
_diffrn_reflns_theta_full        66.487
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3978
_reflns_number_gt                3746
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_computing_data_collection       
; 
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016) 
;
_computing_cell_refinement       
; 
X-Area Recipe 1.33.0.0 (STOE, 2015) 
;
_computing_data_reduction        
; 
X-Area Integrate 1.71.0.0 (STOE, 2016) 
X-Area LANA 1.68.2.0 (STOE, 2016) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0865P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.051(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3978
_refine_ls_number_parameters     276
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Te1 Te 0.16012(5) 0.61284(8) 0.82184(3) 0.0359(2) Uani 1 1 d . . . . .
P1 P 0.50849(19) 0.57654(18) 0.25003(14) 0.0257(5) Uani 1 1 d . . . . .
Si1 Si 0.0786(2) 0.7029(2) 0.65093(16) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.2190(8) 0.8003(9) 0.5841(7) 0.0345(19) Uani 1 1 d . . . . .
H1A H 0.187799 0.825396 0.513528 0.052 Uiso 1 1 calc R U . . .
H1B H 0.303265 0.751325 0.577806 0.052 Uiso 1 1 calc R U . . .
H1C H 0.237458 0.873922 0.626931 0.052 Uiso 1 1 calc R U . . .
C2 C 0.0203(9) 0.5811(9) 0.5490(8) 0.041(2) Uani 1 1 d . . . . .
H2A H 0.008118 0.620465 0.479806 0.062 Uiso 1 1 calc R U . . .
H2B H -0.066992 0.544682 0.571704 0.062 Uiso 1 1 calc R U . . .
H2C H 0.090216 0.516255 0.543686 0.062 Uiso 1 1 calc R U . . .
C3 C -0.0776(9) 0.8116(10) 0.6655(7) 0.040(2) Uani 1 1 d . . . . .
H3A H -0.114458 0.831438 0.595283 0.060 Uiso 1 1 calc R U . . .
H3B H -0.048801 0.887858 0.700943 0.060 Uiso 1 1 calc R U . . .
H3C H -0.148787 0.770813 0.707613 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5078(8) 0.5455(8) 0.3925(6) 0.0275(16) Uani 1 1 d . . . . .
C5 C 0.3991(9) 0.4747(9) 0.4374(6) 0.0335(18) Uani 1 1 d . . . . .
H5 H 0.331889 0.438459 0.392556 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3906(9) 0.4577(9) 0.5482(7) 0.0363(19) Uani 1 1 d . . . . .
H6 H 0.317762 0.410709 0.577646 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4920(9) 0.5117(9) 0.6152(7) 0.0355(19) Uani 1 1 d . . . . .
H7 H 0.486955 0.500904 0.689646 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6000(8) 0.5813(9) 0.5706(6) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.667512 0.617363 0.615354 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6085(8) 0.5979(11) 0.4596(6) 0.0307(18) Uani 1 1 d . . . . .
H9 H 0.682023 0.644189 0.430231 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4287(8) 0.4462(8) 0.1811(6) 0.0249(16) Uani 1 1 d . . . . .
C11 C 0.3237(8) 0.4709(9) 0.1024(6) 0.0306(17) Uani 1 1 d . . . . .
H11 H 0.299307 0.553222 0.084833 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2581(8) 0.3699(9) 0.0523(6) 0.0310(18) Uani 1 1 d . . . . .
H12 H 0.187371 0.384339 0.001989 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2973(8) 0.2478(8) 0.0768(6) 0.0290(17) Uani 1 1 d . . . . .
H13 H 0.251393 0.180873 0.043618 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4053(9) 0.2235(9) 0.1510(6) 0.0315(17) Uani 1 1 d . . . . .
H14 H 0.433369 0.141110 0.164801 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4699(8) 0.3231(9) 0.2036(6) 0.0312(17) Uani 1 1 d . . . . .
H15 H 0.540688 0.307860 0.253782 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4067(8) 0.7155(8) 0.2233(6) 0.0284(16) Uani 1 1 d . . . . .
C17 C 0.2974(8) 0.7468(9) 0.2936(6) 0.0308(18) Uani 1 1 d . . . . .
H17 H 0.284559 0.701976 0.357304 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2078(8) 0.8464(9) 0.2668(6) 0.0305(17) Uani 1 1 d . . . . .
H18 H 0.133828 0.866699 0.312485 0.037 Uiso 1 1 calc R U . . .
C19 C 0.2275(8) 0.9147(9) 0.1738(7) 0.0339(19) Uani 1 1 d . . . . .
H19 H 0.167561 0.981163 0.157156 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3379(9) 0.8843(9) 0.1041(7) 0.0353(19) Uani 1 1 d . . . . .
H20 H 0.352350 0.930349 0.041199 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4256(9) 0.7842(9) 0.1302(7) 0.0320(18) Uani 1 1 d . . . . .
H21 H 0.498619 0.763224 0.083886 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6860(7) 0.6019(13) 0.2038(5) 0.0275(16) Uani 1 1 d . . . . .
C23 C 0.7476(8) 0.7187(9) 0.2118(6) 0.0282(17) Uani 1 1 d . . . . .
H23 H 0.696954 0.785999 0.239902 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8837(9) 0.7367(9) 0.1784(7) 0.0310(18) Uani 1 1 d . . . . .
H24 H 0.925783 0.815325 0.185421 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9581(8) 0.6362(10) 0.1340(6) 0.036(2) Uani 1 1 d . . . . .
H25 H 1.049055 0.648979 0.109099 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8987(8) 0.5183(10) 0.1264(7) 0.0326(19) Uani 1 1 d . . . . .
H26 H 0.950341 0.452264 0.097271 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7633(8) 0.4969(9) 0.1616(7) 0.0297(18) Uani 1 1 d . . . . .
H27 H 0.723573 0.416985 0.158137 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Te1 Si1 2.447(2) . ?
P1 C10 1.794(8) . ?
P1 C4 1.795(8) . ?
P1 C16 1.795(9) . ?
P1 C22 1.807(7) . ?
Si1 C1 1.884(8) . ?
Si1 C2 1.889(9) . ?
Si1 C3 1.892(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.384(11) . ?
C4 C5 1.396(12) . ?
C5 C6 1.386(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.392(13) . ?
C10 C11 1.419(11) . ?
C11 C12 1.386(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.376(12) . ?
C16 C17 1.398(11) . ?
C17 C18 1.399(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.376(16) . ?
C22 C27 1.434(14) . ?
C23 C24 1.375(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(12) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?

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
C10 P1 C4 108.9(4) . . ?
C10 P1 C16 108.5(4) . . ?
C4 P1 C16 109.2(4) . . ?
C10 P1 C22 111.1(4) . . ?
C4 P1 C22 110.2(3) . . ?
C16 P1 C22 109.0(5) . . ?
C1 Si1 C2 106.9(4) . . ?
C1 Si1 C3 105.5(4) . . ?
C2 Si1 C3 104.5(4) . . ?
C1 Si1 Te1 111.7(3) . . ?
C2 Si1 Te1 113.8(3) . . ?
C3 Si1 Te1 113.8(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 119.4(7) . . ?
C9 C4 P1 120.8(6) . . ?
C5 C4 P1 119.6(6) . . ?
C6 C5 C4 120.6(8) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.6(8) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 119.8(8) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.5(8) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 120.1(8) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C15 C10 C11 120.6(8) . . ?
C15 C10 P1 120.6(6) . . ?
C11 C10 P1 118.8(7) . . ?
C12 C11 C10 118.7(8) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.0(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C10 119.8(8) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C21 C16 C17 119.6(8) . . ?
C21 C16 P1 121.2(6) . . ?
C17 C16 P1 118.9(7) . . ?
C16 C17 C18 119.2(8) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.9(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.0(8) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C16 C21 C20 121.4(8) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C27 120.4(7) . . ?
C23 C22 P1 120.7(8) . . ?
C27 C22 P1 118.8(8) . . ?
C24 C23 C22 120.4(8) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.6(8) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.8(8) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 117.9(9) . . ?
C26 C27 H27 121.0 . . ?
C22 C27 H27 121.0 . . ?

_refine_diff_density_max         1.043
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.109

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AF01_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2087071'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 P 1+, C3 H9 Se Si 1-'
_chemical_formula_sum            'C27 H29 P Se Si'
_chemical_formula_weight         491.52

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.511(2)
_cell_length_b                   9.071(2)
_cell_length_c                   26.773(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.08(3)
_cell_angle_gamma                90
_cell_volume                     2520.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    459
_cell_measurement_theta_min      3.9338
_cell_measurement_theta_max      24.3900

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.624
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.197
_exptl_absorpt_coefficient_mu    1.612
_shelx_estimated_absorpt_T_min   0.433
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            57425
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5577
_reflns_number_gt                4957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)'
_refine_special_details          
; 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+2.2325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5577
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Se1 Se 0.88317(2) 0.92085(2) 0.38891(2) 0.01670(6) Uani 1 1 d . . . . .
P1 P 0.54482(4) 0.39242(4) 0.39856(2) 0.00931(9) Uani 1 1 d . . . . .
Si1 Si 0.92210(5) 0.77518(6) 0.32689(2) 0.02023(11) Uani 1 1 d . . . . .
C1 C 0.77839(19) 0.7457(2) 0.27632(7) 0.0281(4) Uani 1 1 d . . . . .
H1A H 0.801283 0.677237 0.250851 0.042 Uiso 1 1 calc R U . . .
H1B H 0.751699 0.840187 0.260252 0.042 Uiso 1 1 calc R U . . .
H1C H 0.707347 0.704312 0.291535 0.042 Uiso 1 1 calc R U . . .
C2 C 1.0482(2) 0.8571(4) 0.29262(9) 0.0523(7) Uani 1 1 d . . . . .
H2A H 1.016655 0.950651 0.277008 0.078 Uiso 1 1 calc R U . . .
H2B H 1.066463 0.788705 0.266323 0.078 Uiso 1 1 calc R U . . .
H2C H 1.127164 0.874753 0.316657 0.078 Uiso 1 1 calc R U . . .
C3 C 0.9777(3) 0.5862(3) 0.34942(9) 0.0506(7) Uani 1 1 d . . . . .
H3A H 0.989869 0.525178 0.320345 0.076 Uiso 1 1 calc R U . . .
H3B H 0.912847 0.540814 0.367083 0.076 Uiso 1 1 calc R U . . .
H3C H 1.059503 0.594214 0.372585 0.076 Uiso 1 1 calc R U . . .
C4 C 0.58448(15) 0.35307(18) 0.33690(6) 0.0119(3) Uani 1 1 d . . . . .
C5 C 0.52119(16) 0.43122(19) 0.29517(6) 0.0160(3) Uani 1 1 d . . . . .
H5 H 0.460021 0.505068 0.299780 0.019 Uiso 1 1 calc R U . . .
C6 C 0.54769(17) 0.4009(2) 0.24713(7) 0.0195(4) Uani 1 1 d . . . . .
H6 H 0.504735 0.454048 0.218821 0.023 Uiso 1 1 calc R U . . .
C7 C 0.63684(17) 0.2932(2) 0.24042(7) 0.0182(4) Uani 1 1 d . . . . .
H7 H 0.654928 0.272609 0.207465 0.022 Uiso 1 1 calc R U . . .
C8 C 0.69987(17) 0.2153(2) 0.28168(7) 0.0189(4) Uani 1 1 d . . . . .
H8 H 0.760768 0.141403 0.276786 0.023 Uiso 1 1 calc R U . . .
C9 C 0.67444(16) 0.24468(19) 0.33007(6) 0.0158(3) Uani 1 1 d . . . . .
H9 H 0.717898 0.191487 0.358268 0.019 Uiso 1 1 calc R U . . .
C10 C 0.68136(15) 0.35921(18) 0.44650(6) 0.0113(3) Uani 1 1 d . . . . .
C11 C 0.72927(16) 0.21527(18) 0.45467(6) 0.0139(3) Uani 1 1 d . . . . .
H11 H 0.685467 0.134831 0.436857 0.017 Uiso 1 1 calc R U . . .
C12 C 0.84075(16) 0.19114(19) 0.48883(6) 0.0159(3) Uani 1 1 d . . . . .
H12 H 0.874921 0.094297 0.493594 0.019 Uiso 1 1 calc R U . . .
C13 C 0.90285(16) 0.3078(2) 0.51616(6) 0.0167(4) Uani 1 1 d . . . . .
H13 H 0.979285 0.290487 0.539507 0.020 Uiso 1 1 calc R U . . .
C14 C 0.85341(16) 0.44969(19) 0.50940(6) 0.0156(3) Uani 1 1 d . . . . .
H14 H 0.894588 0.528698 0.528914 0.019 Uiso 1 1 calc R U . . .
C15 C 0.74382(15) 0.47637(18) 0.47417(6) 0.0127(3) Uani 1 1 d . . . . .
H15 H 0.711468 0.573865 0.468909 0.015 Uiso 1 1 calc R U . . .
C16 C 0.49623(15) 0.58239(17) 0.39884(6) 0.0105(3) Uani 1 1 d . . . . .
C17 C 0.58173(15) 0.69206(18) 0.38814(6) 0.0123(3) Uani 1 1 d . . . . .
H17 H 0.664734 0.666102 0.381188 0.015 Uiso 1 1 calc R U . . .
C18 C 0.54460(16) 0.83857(18) 0.38775(6) 0.0142(3) Uani 1 1 d . . . . .
H18 H 0.602726 0.913524 0.381031 0.017 Uiso 1 1 calc R U . . .
C19 C 0.42253(17) 0.87608(19) 0.39715(6) 0.0163(3) Uani 1 1 d . . . . .
H19 H 0.397512 0.976773 0.396673 0.020 Uiso 1 1 calc R U . . .
C20 C 0.33671(16) 0.76795(19) 0.40724(6) 0.0151(3) Uani 1 1 d . . . . .
H20 H 0.253099 0.794586 0.413332 0.018 Uiso 1 1 calc R U . . .
C21 C 0.37340(16) 0.62038(18) 0.40843(6) 0.0126(3) Uani 1 1 d . . . . .
H21 H 0.315409 0.545976 0.415703 0.015 Uiso 1 1 calc R U . . .
C22 C 0.41046(15) 0.28271(17) 0.41061(6) 0.0117(3) Uani 1 1 d . . . . .
C23 C 0.30849(16) 0.25741(18) 0.37096(6) 0.0157(3) Uani 1 1 d . . . . .
H23 H 0.315728 0.286377 0.337425 0.019 Uiso 1 1 calc R U . . .
C24 C 0.19695(17) 0.18970(19) 0.38116(7) 0.0193(4) Uani 1 1 d . . . . .
H24 H 0.127211 0.173182 0.354550 0.023 Uiso 1 1 calc R U . . .
C25 C 0.18690(16) 0.14602(19) 0.43008(7) 0.0186(4) Uani 1 1 d . . . . .
H25 H 0.110271 0.099830 0.436804 0.022 Uiso 1 1 calc R U . . .
C26 C 0.28852(17) 0.16957(19) 0.46932(7) 0.0164(3) Uani 1 1 d . . . . .
H26 H 0.281332 0.138714 0.502668 0.020 Uiso 1 1 calc R U . . .
C27 C 0.40084(16) 0.23833(18) 0.45981(6) 0.0135(3) Uani 1 1 d . . . . .
H27 H 0.470224 0.254849 0.486558 0.016 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Se1 Si1 2.2104(6) . ?
P1 C10 1.7935(17) . ?
P1 C16 1.7976(17) . ?
P1 C22 1.7979(17) . ?
P1 C4 1.8012(17) . ?
Si1 C3 1.879(2) . ?
Si1 C2 1.880(3) . ?
Si1 C1 1.882(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.396(2) . ?
C4 C5 1.400(2) . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.399(2) . ?
C10 C11 1.404(2) . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.399(2) . ?
C16 C17 1.400(2) . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.396(2) . ?
C22 C23 1.403(2) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

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
C10 P1 C16 110.72(7) . . ?
C10 P1 C22 109.95(8) . . ?
C16 P1 C22 107.35(7) . . ?
C10 P1 C4 110.35(8) . . ?
C16 P1 C4 107.50(7) . . ?
C22 P1 C4 110.90(8) . . ?
C3 Si1 C2 108.03(14) . . ?
C3 Si1 C1 105.97(11) . . ?
C2 Si1 C1 104.64(10) . . ?
C3 Si1 Se1 112.90(8) . . ?
C2 Si1 Se1 111.01(9) . . ?
C1 Si1 Se1 113.75(7) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 119.92(15) . . ?
C9 C4 P1 121.27(13) . . ?
C5 C4 P1 118.80(13) . . ?
C6 C5 C4 120.05(16) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 119.97(16) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.24(16) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 120.42(16) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 119.41(16) . . ?
C8 C9 H9 120.3 . . ?
C4 C9 H9 120.3 . . ?
C15 C10 C11 119.81(15) . . ?
C15 C10 P1 120.48(12) . . ?
C11 C10 P1 119.64(12) . . ?
C12 C11 C10 119.67(15) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.37(16) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.13(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.17(16) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 119.78(16) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C21 C16 C17 120.22(15) . . ?
C21 C16 P1 120.53(12) . . ?
C17 C16 P1 119.23(12) . . ?
C18 C17 C16 119.62(15) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.09(15) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.66(16) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.85(16) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 119.55(15) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C27 C22 C23 120.41(15) . . ?
C27 C22 P1 120.31(12) . . ?
C23 C22 P1 118.86(13) . . ?
C24 C23 C22 119.44(16) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.27(16) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.33(16) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 120.15(16) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 119.40(15) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 P1 C4 C9 30.94(16) . . . . ?
C16 P1 C4 C9 151.78(13) . . . . ?
C22 P1 C4 C9 -91.15(15) . . . . ?
C10 P1 C4 C5 -150.45(13) . . . . ?
C16 P1 C4 C5 -29.60(15) . . . . ?
C22 P1 C4 C5 87.47(15) . . . . ?
C9 C4 C5 C6 0.1(3) . . . . ?
P1 C4 C5 C6 -178.57(13) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C4 0.2(3) . . . . ?
C5 C4 C9 C8 -0.2(2) . . . . ?
P1 C4 C9 C8 178.41(13) . . . . ?
C16 P1 C10 C15 -6.91(15) . . . . ?
C22 P1 C10 C15 -125.36(13) . . . . ?
C4 P1 C10 C15 111.99(14) . . . . ?
C16 P1 C10 C11 175.97(13) . . . . ?
C22 P1 C10 C11 57.51(15) . . . . ?
C4 P1 C10 C11 -65.13(15) . . . . ?
C15 C10 C11 C12 -2.3(2) . . . . ?
P1 C10 C11 C12 174.88(13) . . . . ?
C10 C11 C12 C13 2.1(2) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C12 C13 C14 C15 -2.0(2) . . . . ?
C13 C14 C15 C10 1.8(2) . . . . ?
C11 C10 C15 C14 0.4(2) . . . . ?
P1 C10 C15 C14 -176.76(12) . . . . ?
C10 P1 C16 C21 -118.79(13) . . . . ?
C22 P1 C16 C21 1.24(15) . . . . ?
C4 P1 C16 C21 120.60(13) . . . . ?
C10 P1 C16 C17 62.72(14) . . . . ?
C22 P1 C16 C17 -177.25(12) . . . . ?
C4 P1 C16 C17 -57.88(14) . . . . ?
C21 C16 C17 C18 0.8(2) . . . . ?
P1 C16 C17 C18 179.32(12) . . . . ?
C16 C17 C18 C19 -1.0(2) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 C16 -0.7(2) . . . . ?
C17 C16 C21 C20 0.0(2) . . . . ?
P1 C16 C21 C20 -178.45(12) . . . . ?
C10 P1 C22 C27 26.41(16) . . . . ?
C16 P1 C22 C27 -94.11(14) . . . . ?
C4 P1 C22 C27 148.72(13) . . . . ?
C10 P1 C22 C23 -161.05(13) . . . . ?
C16 P1 C22 C23 78.43(14) . . . . ?
C4 P1 C22 C23 -38.73(15) . . . . ?
C27 C22 C23 C24 0.9(2) . . . . ?
P1 C22 C23 C24 -171.60(13) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C22 -0.2(2) . . . . ?
C23 C22 C27 C26 -0.5(2) . . . . ?
P1 C22 C27 C26 171.94(13) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.057

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tvd136loesen
_database_code_depnum_ccdc_archive 'CCDC 2087073'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H36 N7 P2 1+, C2 H3 O3 1-'
_chemical_formula_sum            'C14 H39 N7 O3 P2'
_chemical_formula_weight         415.46

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -y, -z'

_cell_length_a                   7.9237(2)
_cell_length_b                   11.4184(4)
_cell_length_c                   12.7068(4)
_cell_angle_alpha                103.005(2)
_cell_angle_beta                 98.958(2)
_cell_angle_gamma                96.125(2)
_cell_volume                     1094.44(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16662
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      76.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    2.041
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0930
_exptl_absorpt_correction_T_max  0.5688
_exptl_absorpt_process_details   
; 
STOE LANA, absorption correction by scaling of reflection intensities.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            18979
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.017
_diffrn_reflns_theta_max         66.482
_diffrn_reflns_theta_full        66.482
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3829
_reflns_number_gt                3160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
; 
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)
;
_computing_cell_refinement       
; 
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
; 
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.68.2.0 (STOE, 2016)
;
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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.)'
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1033P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3829
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P1 P 0.35771(6) 0.79893(5) 0.66710(4) 0.02568(18) Uani 1 1 d . . . . .
O1 O 0.8126(3) 0.29485(17) 0.75692(16) 0.0512(5) Uani 1 1 d . . . . .
C1 C 0.0325(3) 0.8365(2) 0.6813(2) 0.0369(5) Uani 1 1 d . . . . .
H1A H 0.071228 0.815935 0.749398 0.055 Uiso 1 1 calc R U . . .
H1B H -0.069545 0.781696 0.641806 0.055 Uiso 1 1 calc R U . . .
H1C H 0.006848 0.918228 0.696152 0.055 Uiso 1 1 calc R U . . .
N1 N 0.1682(2) 0.82667(16) 0.61513(15) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.4716(2) 0.77130(16) 0.56894(15) 0.0286(4) Uani 1 1 d . . . . .
P2 P 0.37786(6) 0.58936(5) 0.78016(4) 0.02470(18) Uani 1 1 d . . . . .
O2 O 0.8625(3) 0.10262(16) 0.72944(15) 0.0491(5) Uani 1 1 d . . . . .
C2 C 0.1358(3) 0.8733(2) 0.5166(2) 0.0338(5) Uani 1 1 d . . . . .
H2A H 0.137386 0.959624 0.537832 0.051 Uiso 1 1 calc R U . . .
H2B H 0.024956 0.835319 0.473504 0.051 Uiso 1 1 calc R U . . .
H2C H 0.223902 0.855447 0.473889 0.051 Uiso 1 1 calc R U . . .
O3 O 0.9828(2) 0.24207(16) 0.88655(14) 0.0429(4) Uani 1 1 d . . . . .
C3 C 0.4190(3) 0.6601(2) 0.48057(19) 0.0337(5) Uani 1 1 d . . . . .
H3A H 0.342660 0.603590 0.503304 0.051 Uiso 1 1 calc R U . . .
H3B H 0.519399 0.624505 0.464522 0.051 Uiso 1 1 calc R U . . .
H3C H 0.360640 0.679450 0.415971 0.051 Uiso 1 1 calc R U . . .
N3 N 0.4555(2) 0.92058(16) 0.76092(16) 0.0310(4) Uani 1 1 d . . . . .
N4 N 0.2810(2) 0.45650(16) 0.70246(15) 0.0274(4) Uani 1 1 d . . . . .
C4 C 0.5842(3) 0.8653(2) 0.5408(2) 0.0333(5) Uani 1 1 d . . . . .
H4A H 0.617497 0.934078 0.603001 0.050 Uiso 1 1 calc R U . . .
H4B H 0.523453 0.890011 0.479912 0.050 Uiso 1 1 calc R U . . .
H4C H 0.685446 0.833540 0.521186 0.050 Uiso 1 1 calc R U . . .
N6 N 0.5861(2) 0.58941(16) 0.81161(15) 0.0283(4) Uani 1 1 d . . . . .
C6 C 0.6144(3) 0.9169(2) 0.8354(2) 0.0376(6) Uani 1 1 d . . . . .
H6A H 0.608927 0.959942 0.908688 0.056 Uiso 1 1 calc R U . . .
H6B H 0.711584 0.954504 0.812147 0.056 Uiso 1 1 calc R U . . .
H6C H 0.626959 0.833984 0.834230 0.056 Uiso 1 1 calc R U . . .
N5 N 0.3153(2) 0.60759(16) 0.90061(15) 0.0268(4) Uani 1 1 d . . . . .
C5 C 0.4253(3) 1.0442(2) 0.7562(2) 0.0385(6) Uani 1 1 d . . . . .
H5A H 0.418929 1.090255 0.828330 0.058 Uiso 1 1 calc R U . . .
H5B H 0.318581 1.040330 0.707074 0.058 Uiso 1 1 calc R U . . .
H5C H 0.518486 1.082807 0.730190 0.058 Uiso 1 1 calc R U . . .
C7 C 0.1173(3) 0.4422(2) 0.62570(19) 0.0347(5) Uani 1 1 d . . . . .
H7A H 0.097202 0.519816 0.613205 0.052 Uiso 1 1 calc R U . . .
H7B H 0.024688 0.409978 0.656356 0.052 Uiso 1 1 calc R U . . .
H7C H 0.122852 0.387452 0.557292 0.052 Uiso 1 1 calc R U . . .
N7 N 0.3308(2) 0.68662(16) 0.71654(16) 0.0303(4) Uani 1 1 d . . . . .
C9 C 0.1276(3) 0.5755(2) 0.89584(19) 0.0313(5) Uani 1 1 d . . . . .
H9A H 0.104961 0.584183 0.969052 0.047 Uiso 1 1 calc R U . . .
H9B H 0.090285 0.492989 0.854442 0.047 Uiso 1 1 calc R U . . .
H9C H 0.065808 0.628708 0.860929 0.047 Uiso 1 1 calc R U . . .
C8 C 0.3157(3) 0.3461(2) 0.7377(2) 0.0343(5) Uani 1 1 d . . . . .
H8A H 0.235877 0.328247 0.783509 0.051 Uiso 1 1 calc R U . . .
H8B H 0.431606 0.358537 0.778250 0.051 Uiso 1 1 calc R U . . .
H8C H 0.302259 0.279322 0.674240 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3848(3) 0.7225(2) 0.98183(19) 0.0333(5) Uani 1 1 d . . . . .
H10A H 0.355240 0.718306 1.051490 0.050 Uiso 1 1 calc R U . . .
H10B H 0.336449 0.787838 0.958023 0.050 Uiso 1 1 calc R U . . .
H10C H 0.508152 0.736532 0.989170 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6727(3) 0.5435(2) 0.90259(19) 0.0319(5) Uani 1 1 d . . . . .
H11A H 0.591225 0.526326 0.947643 0.048 Uiso 1 1 calc R U . . .
H11B H 0.766211 0.603752 0.946241 0.048 Uiso 1 1 calc R U . . .
H11C H 0.716984 0.470464 0.872980 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6959(3) 0.6026(2) 0.73176(19) 0.0338(5) Uani 1 1 d . . . . .
H12A H 0.738253 0.527412 0.707010 0.051 Uiso 1 1 calc R U . . .
H12B H 0.791553 0.665770 0.765450 0.051 Uiso 1 1 calc R U . . .
H12C H 0.630100 0.623299 0.670214 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8763(3) 0.2090(2) 0.78048(19) 0.0330(5) Uani 1 1 d . . . . .
C14 C 1.0512(3) 0.1464(2) 0.9260(2) 0.0466(6) Uani 1 1 d . . . . .
H14A H 0.958129 0.085980 0.927482 0.070 Uiso 1 1 calc R U . . .
H14B H 1.117416 0.178412 0.998830 0.070 Uiso 1 1 calc R U . . .
H14C H 1.124197 0.110177 0.878169 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
P1 N7 1.5591(17) . ?
P1 N1 1.6363(18) . ?
P1 N3 1.6397(18) . ?
P1 N2 1.6442(18) . ?
O1 C13 1.223(3) . ?
C1 N1 1.463(3) . ?
N1 C2 1.465(3) . ?
N2 C4 1.464(2) . ?
N2 C3 1.465(3) . ?
P2 N7 1.5571(18) . ?
P2 N6 1.6362(16) . ?
P2 N4 1.6452(17) . ?
P2 N5 1.6575(18) . ?
O2 C13 1.226(3) . ?
O3 C13 1.421(3) . ?
O3 C14 1.424(3) . ?
N3 C6 1.463(3) . ?
N3 C5 1.470(3) . ?
N4 C7 1.466(3) . ?
N4 C8 1.468(3) . ?
N6 C12 1.457(3) . ?
N6 C11 1.478(3) . ?
N5 C10 1.466(3) . ?
N5 C9 1.482(2) . ?

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
N7 P1 N1 108.49(9) . . ?
N7 P1 N3 111.78(10) . . ?
N1 P1 N3 108.13(10) . . ?
N7 P1 N2 110.56(10) . . ?
N1 P1 N2 108.84(9) . . ?
N3 P1 N2 108.96(9) . . ?
C1 N1 C2 114.78(18) . . ?
C1 N1 P1 119.85(15) . . ?
C2 N1 P1 123.53(14) . . ?
C4 N2 C3 113.72(18) . . ?
C4 N2 P1 123.76(16) . . ?
C3 N2 P1 119.19(14) . . ?
N7 P2 N6 113.17(9) . . ?
N7 P2 N4 107.09(10) . . ?
N6 P2 N4 110.83(9) . . ?
N7 P2 N5 114.54(10) . . ?
N6 P2 N5 103.32(9) . . ?
N4 P2 N5 107.81(9) . . ?
C13 O3 C14 116.60(19) . . ?
C6 N3 C5 113.64(18) . . ?
C6 N3 P1 120.86(16) . . ?
C5 N3 P1 123.05(16) . . ?
C7 N4 C8 114.28(17) . . ?
C7 N4 P2 122.55(15) . . ?
C8 N4 P2 118.96(15) . . ?
C12 N6 C11 112.51(16) . . ?
C12 N6 P2 120.11(14) . . ?
C11 N6 P2 125.18(14) . . ?
C10 N5 C9 111.19(17) . . ?
C10 N5 P2 116.52(13) . . ?
C9 N5 P2 115.60(14) . . ?
P2 N7 P1 158.50(12) . . ?
O1 C13 O2 131.3(2) . . ?
O1 C13 O3 112.1(2) . . ?
O2 C13 O3 116.6(2) . . ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.064

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JGHW14_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2087075'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 P 1+, C18 H24 La S Si 1-'
_chemical_formula_sum            'C42 H44 La P S Si'
_chemical_formula_weight         778.80

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.343(3)
_cell_length_b                   15.449(3)
_cell_length_c                   16.998(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.44(3)
_cell_angle_gamma                90
_cell_volume                     3704.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9660
_cell_measurement_theta_min      2.4382
_cell_measurement_theta_max      25.7161

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    1.313
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            98887
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.161
_diffrn_reflns_theta_max         25.753
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7056
_reflns_number_gt                6252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)'
_refine_special_details          
; 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+3.5636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7056
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.28465(2) 0.47416(2) 0.19577(2) 0.00981(4) Uani 1 1 d . . . . .
S1 S 0.17562(4) 0.32198(3) 0.22631(3) 0.01468(11) Uani 1 1 d . . . . .
P1 P 0.76241(4) 0.38597(3) 0.40809(3) 0.01012(10) Uani 1 1 d . . . . .
Si1 Si 0.18311(4) 0.25262(4) 0.33337(3) 0.01522(12) Uani 1 1 d . . . . .
C1 C 0.86611(14) 0.37115(13) 0.48328(11) 0.0120(4) Uani 1 1 d . . . . .
C2 C 0.90152(15) 0.28655(14) 0.49668(13) 0.0172(4) Uani 1 1 d . . . . .
H2 H 0.871665 0.239748 0.465651 0.021 Uiso 1 1 calc R U . . .
C3 C 0.98019(15) 0.27209(14) 0.55542(13) 0.0193(5) Uani 1 1 d . . . . .
H3 H 1.004719 0.215137 0.564628 0.023 Uiso 1 1 calc R U . . .
C4 C 1.02337(15) 0.34034(15) 0.60090(12) 0.0188(5) Uani 1 1 d . . . . .
H4 H 1.077309 0.329982 0.641261 0.023 Uiso 1 1 calc R U . . .
C5 C 0.98820(14) 0.42369(15) 0.58774(12) 0.0177(5) Uani 1 1 d . . . . .
H5 H 1.017866 0.470116 0.619425 0.021 Uiso 1 1 calc R U . . .
C6 C 0.90985(14) 0.43967(14) 0.52851(11) 0.0136(4) Uani 1 1 d . . . . .
H6 H 0.886364 0.496934 0.518995 0.016 Uiso 1 1 calc R U . . .
C7 C 0.79260(14) 0.37787(13) 0.31036(12) 0.0124(4) Uani 1 1 d . . . . .
C8 C 0.88507(14) 0.35732(14) 0.30131(12) 0.0165(4) Uani 1 1 d . . . . .
H8 H 0.930996 0.341364 0.346553 0.020 Uiso 1 1 calc R U . . .
C9 C 0.90936(16) 0.36034(16) 0.22618(13) 0.0235(5) Uani 1 1 d . . . . .
H9 H 0.972034 0.346301 0.219773 0.028 Uiso 1 1 calc R U . . .
C10 C 0.84238(16) 0.38379(16) 0.16037(13) 0.0231(5) Uani 1 1 d . . . . .
H10 H 0.859716 0.386687 0.109075 0.028 Uiso 1 1 calc R U . . .
C11 C 0.75023(15) 0.40310(14) 0.16861(13) 0.0190(5) Uani 1 1 d . . . . .
H11 H 0.704540 0.418208 0.122929 0.023 Uiso 1 1 calc R U . . .
C12 C 0.72473(14) 0.40038(13) 0.24332(12) 0.0146(4) Uani 1 1 d . . . . .
H12 H 0.661659 0.413670 0.249110 0.018 Uiso 1 1 calc R U . . .
C13 C 0.71027(14) 0.49168(13) 0.41330(11) 0.0111(4) Uani 1 1 d . . . . .
C14 C 0.74362(14) 0.56153(14) 0.37434(12) 0.0160(4) Uani 1 1 d . . . . .
H14 H 0.794235 0.553527 0.345933 0.019 Uiso 1 1 calc R U . . .
C15 C 0.70287(15) 0.64270(14) 0.37707(13) 0.0188(5) Uani 1 1 d . . . . .
H15 H 0.725678 0.690518 0.350957 0.023 Uiso 1 1 calc R U . . .
C16 C 0.62855(15) 0.65341(14) 0.41825(13) 0.0207(5) Uani 1 1 d . . . . .
H16 H 0.600049 0.708737 0.419793 0.025 Uiso 1 1 calc R U . . .
C17 C 0.59551(15) 0.58420(14) 0.45713(13) 0.0188(5) Uani 1 1 d . . . . .
H17 H 0.544967 0.592375 0.485582 0.023 Uiso 1 1 calc R U . . .
C18 C 0.63604(14) 0.50303(13) 0.45462(12) 0.0139(4) Uani 1 1 d . . . . .
H18 H 0.613178 0.455444 0.481005 0.017 Uiso 1 1 calc R U . . .
C19 C 0.67921(14) 0.30538(12) 0.42735(12) 0.0116(4) Uani 1 1 d . . . . .
C20 C 0.62115(14) 0.26196(13) 0.36512(12) 0.0128(4) Uani 1 1 d . . . . .
H20 H 0.626898 0.272788 0.311193 0.015 Uiso 1 1 calc R U . . .
C21 C 0.55492(14) 0.20283(13) 0.38243(13) 0.0159(4) Uani 1 1 d . . . . .
H21 H 0.515753 0.172416 0.340347 0.019 Uiso 1 1 calc R U . . .
C22 C 0.54589(15) 0.18813(14) 0.46127(13) 0.0170(4) Uani 1 1 d . . . . .
H22 H 0.500116 0.147844 0.472719 0.020 Uiso 1 1 calc R U . . .
C23 C 0.60289(15) 0.23154(13) 0.52354(12) 0.0165(4) Uani 1 1 d . . . . .
H23 H 0.595629 0.221424 0.577225 0.020 Uiso 1 1 calc R U . . .
C24 C 0.67062(14) 0.28987(13) 0.50717(12) 0.0134(4) Uani 1 1 d . . . . .
H24 H 0.710754 0.318981 0.549561 0.016 Uiso 1 1 calc R U . . .
C25 C 0.43191(16) 0.38075(14) 0.13698(14) 0.0220(5) Uani 1 1 d . . . . .
H25 H 0.423973 0.349151 0.084850 0.026 Uiso 1 1 calc R U . . .
C26 C 0.43051(15) 0.34260(14) 0.21166(13) 0.0181(5) Uani 1 1 d . . . . .
H26 H 0.420740 0.279620 0.221037 0.022 Uiso 1 1 calc R U . . .
C27 C 0.46558(15) 0.40366(14) 0.27134(14) 0.0216(5) Uani 1 1 d . . . . .
H27 H 0.484435 0.390629 0.329683 0.026 Uiso 1 1 calc R U . . .
C28 C 0.48909(15) 0.47971(15) 0.23354(15) 0.0256(5) Uani 1 1 d . . . . .
H28 H 0.527685 0.528754 0.260621 0.031 Uiso 1 1 calc R U . . .
C29 C 0.46791(16) 0.46573(15) 0.15070(16) 0.0264(5) Uani 1 1 d . . . . .
H29 H 0.489458 0.503345 0.109583 0.032 Uiso 1 1 calc R U . . .
C30 C 0.25238(19) 0.48975(15) 0.02654(13) 0.0273(6) Uani 1 1 d . . . . .
H30 H 0.301113 0.480575 -0.007922 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1851(2) 0.42828(17) 0.04056(13) 0.0332(6) Uani 1 1 d . . . . .
H31 H 0.179097 0.368262 0.018181 0.040 Uiso 1 1 calc R U . . .
C32 C 0.11632(18) 0.47072(17) 0.07491(15) 0.0325(6) Uani 1 1 d . . . . .
H32 H 0.054077 0.445443 0.081670 0.039 Uiso 1 1 calc R U . . .
C33 C 0.14061(16) 0.55858(16) 0.08322(13) 0.0236(5) Uani 1 1 d . . . . .
H33 H 0.098207 0.605808 0.096227 0.028 Uiso 1 1 calc R U . . .
C34 C 0.22581(15) 0.57090(14) 0.05409(12) 0.0192(5) Uani 1 1 d . . . . .
H34 H 0.252348 0.628159 0.041786 0.023 Uiso 1 1 calc R U . . .
C35 C 0.34259(16) 0.62248(14) 0.29503(12) 0.0192(5) Uani 1 1 d . . . . .
H35 H 0.398481 0.660087 0.291677 0.023 Uiso 1 1 calc R U . . .
C36 C 0.34198(16) 0.55315(14) 0.34851(12) 0.0203(5) Uani 1 1 d . . . . .
H36 H 0.397038 0.534492 0.389881 0.024 Uiso 1 1 calc R U . . .
C37 C 0.24744(16) 0.52874(14) 0.34641(12) 0.0208(5) Uani 1 1 d . . . . .
H37 H 0.224769 0.490328 0.386398 0.025 Uiso 1 1 calc R U . . .
C38 C 0.18919(16) 0.58317(15) 0.29187(13) 0.0226(5) Uani 1 1 d . . . . .
H38 H 0.118876 0.588753 0.286599 0.027 Uiso 1 1 calc R U . . .
C39 C 0.24816(16) 0.64119(14) 0.26045(13) 0.0212(5) Uani 1 1 d . . . . .
H39 H 0.226338 0.693910 0.228185 0.025 Uiso 1 1 calc R U . . .
C40 C 0.30311(17) 0.20539(19) 0.36930(16) 0.0358(6) Uani 1 1 d . . . . .
H40A H 0.303523 0.174937 0.419936 0.054 Uiso 1 1 calc R U . . .
H40B H 0.350395 0.251853 0.377467 0.054 Uiso 1 1 calc R U . . .
H40C H 0.318391 0.164592 0.329348 0.054 Uiso 1 1 calc R U . . .
C41 C 0.09606(18) 0.16064(16) 0.31905(14) 0.0292(6) Uani 1 1 d . . . . .
H41A H 0.094921 0.132897 0.370719 0.044 Uiso 1 1 calc R U . . .
H41B H 0.115085 0.118206 0.282120 0.044 Uiso 1 1 calc R U . . .
H41C H 0.032738 0.182812 0.296845 0.044 Uiso 1 1 calc R U . . .
C42 C 0.15352(18) 0.32038(16) 0.41718(13) 0.0260(5) Uani 1 1 d . . . . .
H42A H 0.136952 0.282550 0.458831 0.039 Uiso 1 1 calc R U . . .
H42B H 0.099672 0.358110 0.396646 0.039 Uiso 1 1 calc R U . . .
H42C H 0.208501 0.355869 0.439809 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C34 2.830(2) . ?
La1 C37 2.837(2) . ?
La1 C30 2.840(2) . ?
La1 C36 2.852(2) . ?
La1 C31 2.853(2) . ?
La1 C38 2.862(2) . ?
La1 C33 2.863(2) . ?
La1 C29 2.871(2) . ?
La1 C32 2.873(2) . ?
La1 C35 2.878(2) . ?
La1 C25 2.882(2) . ?
La1 C28 2.887(2) . ?
S1 Si1 2.0978(8) . ?
P1 C1 1.792(2) . ?
P1 C19 1.795(2) . ?
P1 C7 1.795(2) . ?
P1 C13 1.805(2) . ?
Si1 C40 1.867(2) . ?
Si1 C42 1.877(2) . ?
Si1 C41 1.878(2) . ?
C1 C6 1.390(3) . ?
C1 C2 1.406(3) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.399(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.389(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.394(3) . ?
C19 C24 1.405(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.403(3) . ?
C25 C29 1.415(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.410(3) . ?
C26 H26 1.0000 . ?
C27 C28 1.409(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.402(4) . ?
C28 H28 1.0000 . ?
C29 H29 1.0000 . ?
C30 C31 1.405(4) . ?
C30 C34 1.415(3) . ?
C30 H30 1.0000 . ?
C31 C32 1.397(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.402(3) . ?
C32 H32 1.0000 . ?
C33 C34 1.412(3) . ?
C33 H33 1.0000 . ?
C34 H34 1.0000 . ?
C35 C39 1.405(3) . ?
C35 C36 1.406(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.402(3) . ?
C36 H36 1.0000 . ?
C37 C38 1.409(3) . ?
C37 H37 1.0000 . ?
C38 C39 1.403(3) . ?
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_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
C34 La1 C37 122.36(7) . . ?
C34 La1 C30 28.90(7) . . ?
C37 La1 C30 150.03(7) . . ?
C34 La1 C36 122.76(7) . . ?
C37 La1 C36 28.53(6) . . ?
C30 La1 C36 148.55(7) . . ?
C34 La1 C31 47.32(7) . . ?
C37 La1 C31 139.82(8) . . ?
C30 La1 C31 28.58(7) . . ?
C36 La1 C31 164.11(7) . . ?
C34 La1 C38 94.31(7) . . ?
C37 La1 C38 28.62(7) . . ?
C30 La1 C38 121.42(7) . . ?
C36 La1 C38 46.95(7) . . ?
C31 La1 C38 117.58(8) . . ?
C34 La1 C33 28.72(6) . . ?
C37 La1 C33 103.69(7) . . ?
C30 La1 C33 47.08(7) . . ?
C36 La1 C33 117.88(7) . . ?
C31 La1 C33 46.79(8) . . ?
C38 La1 C33 75.61(7) . . ?
C34 La1 C29 86.74(7) . . ?
C37 La1 C29 125.83(7) . . ?
C30 La1 C29 73.89(8) . . ?
C36 La1 C29 97.79(7) . . ?
C31 La1 C29 94.08(8) . . ?
C38 La1 C29 137.29(7) . . ?
C33 La1 C29 115.28(7) . . ?
C34 La1 C32 47.07(7) . . ?
C37 La1 C32 112.32(8) . . ?
C30 La1 C32 46.82(8) . . ?
C36 La1 C32 136.48(8) . . ?
C31 La1 C32 28.24(8) . . ?
C38 La1 C32 89.54(8) . . ?
C33 La1 C32 28.29(7) . . ?
C29 La1 C32 119.98(8) . . ?
C34 La1 C35 95.07(7) . . ?
C37 La1 C35 46.81(6) . . ?
C30 La1 C35 120.21(7) . . ?
C36 La1 C35 28.41(6) . . ?
C31 La1 C35 141.55(7) . . ?
C38 La1 C35 46.68(7) . . ?
C33 La1 C35 97.23(7) . . ?
C29 La1 C35 90.66(7) . . ?
C32 La1 C35 123.37(7) . . ?
C34 La1 C25 95.38(7) . . ?
C37 La1 C25 136.99(7) . . ?
C30 La1 C25 71.73(7) . . ?
C36 La1 C25 114.92(7) . . ?
C31 La1 C25 80.25(8) . . ?
C38 La1 C25 161.62(7) . . ?
C33 La1 C25 118.81(7) . . ?
C29 La1 C25 28.46(6) . . ?
C32 La1 C25 108.45(8) . . ?
C35 La1 C25 116.75(7) . . ?
C34 La1 C28 107.93(7) . . ?
C37 La1 C28 98.05(7) . . ?
C30 La1 C28 101.26(8) . . ?
C36 La1 C28 70.80(7) . . ?
C31 La1 C28 122.09(8) . . ?
C38 La1 C28 115.29(7) . . ?
C33 La1 C28 135.72(7) . . ?
C29 La1 C28 28.19(7) . . ?
C32 La1 C28 147.95(8) . . ?
C35 La1 C28 70.86(7) . . ?
C25 La1 C28 46.64(7) . . ?
Si1 S1 La1 128.34(3) . . ?
C1 P1 C19 105.94(9) . . ?
C1 P1 C7 110.06(9) . . ?
C19 P1 C7 113.59(9) . . ?
C1 P1 C13 112.23(9) . . ?
C19 P1 C13 108.88(9) . . ?
C7 P1 C13 106.26(9) . . ?
C40 Si1 C42 106.94(12) . . ?
C40 Si1 C41 107.37(13) . . ?
C42 Si1 C41 106.49(11) . . ?
C40 Si1 S1 112.49(9) . . ?
C42 Si1 S1 112.97(8) . . ?
C41 Si1 S1 110.23(8) . . ?
C6 C1 C2 120.34(19) . . ?
C6 C1 P1 122.05(15) . . ?
C2 C1 P1 117.60(15) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.39(19) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C8 C7 C12 119.96(19) . . ?
C8 C7 P1 120.66(16) . . ?
C12 C7 P1 119.11(15) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 119.55(19) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C18 C13 C14 120.18(18) . . ?
C18 C13 P1 120.09(15) . . ?
C14 C13 P1 119.72(15) . . ?
C15 C14 C13 120.01(19) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.61(19) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C20 C19 C24 120.39(18) . . ?
C20 C19 P1 121.39(15) . . ?
C24 C19 P1 118.15(15) . . ?
C21 C20 C19 119.59(19) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.98(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.83(19) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 119.39(19) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C26 C25 C29 107.8(2) . . ?
C26 C25 La1 76.41(12) . . ?
C29 C25 La1 75.33(12) . . ?
C26 C25 H25 125.4 . . ?
C29 C25 H25 125.4 . . ?
La1 C25 H25 125.4 . . ?
C25 C26 C27 108.0(2) . . ?
C25 C26 La1 75.48(12) . . ?
C27 C26 La1 75.81(12) . . ?
C25 C26 H26 125.3 . . ?
C27 C26 H26 125.3 . . ?
La1 C26 H26 125.3 . . ?
C28 C27 C26 108.3(2) . . ?
C28 C27 La1 75.70(12) . . ?
C26 C27 La1 75.99(12) . . ?
C28 C27 H27 125.2 . . ?
C26 C27 H27 125.2 . . ?
La1 C27 H27 125.2 . . ?
C29 C28 C27 107.6(2) . . ?
C29 C28 La1 75.26(13) . . ?
C27 C28 La1 76.07(12) . . ?
C29 C28 H28 125.5 . . ?
C27 C28 H28 125.5 . . ?
La1 C28 H28 125.5 . . ?
C28 C29 C25 108.3(2) . . ?
C28 C29 La1 76.55(13) . . ?
C25 C29 La1 76.21(12) . . ?
C28 C29 H29 125.0 . . ?
C25 C29 H29 125.0 . . ?
La1 C29 H29 125.0 . . ?
C31 C30 C34 107.9(2) . . ?
C31 C30 La1 76.22(13) . . ?
C34 C30 La1 75.17(12) . . ?
C31 C30 H30 125.3 . . ?
C34 C30 H30 125.3 . . ?
La1 C30 H30 125.3 . . ?
C32 C31 C30 108.2(2) . . ?
C32 C31 La1 76.69(13) . . ?
C30 C31 La1 75.20(13) . . ?
C32 C31 H31 125.2 . . ?
C30 C31 H31 125.2 . . ?
La1 C31 H31 125.2 . . ?
C31 C32 C33 108.4(2) . . ?
C31 C32 La1 75.07(13) . . ?
C33 C32 La1 75.45(12) . . ?
C31 C32 H32 125.3 . . ?
C33 C32 H32 125.3 . . ?
La1 C32 H32 125.3 . . ?
C32 C33 C34 108.1(2) . . ?
C32 C33 La1 76.25(13) . . ?
C34 C33 La1 74.34(12) . . ?
C32 C33 H33 125.4 . . ?
C34 C33 H33 125.4 . . ?
La1 C33 H33 125.4 . . ?
C33 C34 C30 107.4(2) . . ?
C33 C34 La1 76.94(12) . . ?
C30 C34 La1 75.94(12) . . ?
C33 C34 H34 125.4 . . ?
C30 C34 H34 125.4 . . ?
La1 C34 H34 125.4 . . ?
C39 C35 C36 108.0(2) . . ?
C39 C35 La1 76.37(12) . . ?
C36 C35 La1 74.78(12) . . ?
C39 C35 H35 125.3 . . ?
C36 C35 H35 125.3 . . ?
La1 C35 H35 125.3 . . ?
C37 C36 C35 107.9(2) . . ?
C37 C36 La1 75.15(12) . . ?
C35 C36 La1 76.81(12) . . ?
C37 C36 H36 125.3 . . ?
C35 C36 H36 125.3 . . ?
La1 C36 H36 125.3 . . ?
C36 C37 C38 108.2(2) . . ?
C36 C37 La1 76.32(12) . . ?
C38 C37 La1 76.67(12) . . ?
C36 C37 H37 125.1 . . ?
C38 C37 H37 125.1 . . ?
La1 C37 H37 125.1 . . ?
C39 C38 C37 107.8(2) . . ?
C39 C38 La1 76.99(12) . . ?
C37 C38 La1 74.71(12) . . ?
C39 C38 H38 125.4 . . ?
C37 C38 H38 125.4 . . ?
La1 C38 H38 125.4 . . ?
C38 C39 C35 108.1(2) . . ?
C38 C39 La1 74.78(12) . . ?
C35 C39 La1 75.42(12) . . ?
C38 C39 H39 125.4 . . ?
C35 C39 H39 125.4 . . ?
La1 C39 H39 125.4 . . ?
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_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
C19 P1 C1 C6 -130.58(17) . . . . ?
C7 P1 C1 C6 106.24(17) . . . . ?
C13 P1 C1 C6 -11.9(2) . . . . ?
C19 P1 C1 C2 48.11(18) . . . . ?
C7 P1 C1 C2 -75.07(18) . . . . ?
C13 P1 C1 C2 166.81(15) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
P1 C1 C2 C3 -178.57(16) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
P1 C1 C6 C5 177.88(15) . . . . ?
C1 P1 C7 C8 3.6(2) . . . . ?
C19 P1 C7 C8 -115.01(17) . . . . ?
C13 P1 C7 C8 125.31(17) . . . . ?
C1 P1 C7 C12 -170.44(16) . . . . ?
C19 P1 C7 C12 70.97(18) . . . . ?
C13 P1 C7 C12 -48.70(18) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
P1 C7 C8 C9 -173.20(17) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C11 C12 C7 -0.1(3) . . . . ?
C8 C7 C12 C11 -0.8(3) . . . . ?
P1 C7 C12 C11 173.27(16) . . . . ?
C1 P1 C13 C18 -95.67(17) . . . . ?
C19 P1 C13 C18 21.29(19) . . . . ?
C7 P1 C13 C18 143.99(16) . . . . ?
C1 P1 C13 C14 85.59(18) . . . . ?
C19 P1 C13 C14 -157.45(16) . . . . ?
C7 P1 C13 C14 -34.75(18) . . . . ?
C18 C13 C14 C15 0.3(3) . . . . ?
P1 C13 C14 C15 179.00(16) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
P1 C13 C18 C17 -178.95(16) . . . . ?
C1 P1 C19 C20 -141.39(16) . . . . ?
C7 P1 C19 C20 -20.47(19) . . . . ?
C13 P1 C19 C20 97.71(17) . . . . ?
C1 P1 C19 C24 41.63(18) . . . . ?
C7 P1 C19 C24 162.56(15) . . . . ?
C13 P1 C19 C24 -79.27(17) . . . . ?
C24 C19 C20 C21 -0.3(3) . . . . ?
P1 C19 C20 C21 -177.22(15) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C19 1.2(3) . . . . ?
C20 C19 C24 C23 -0.8(3) . . . . ?
P1 C19 C24 C23 176.25(15) . . . . ?
C29 C25 C26 C27 -0.1(2) . . . . ?
La1 C25 C26 C27 -69.50(15) . . . . ?
C29 C25 C26 La1 69.44(15) . . . . ?
C25 C26 C27 C28 -0.2(2) . . . . ?
La1 C26 C27 C28 -69.49(15) . . . . ?
C25 C26 C27 La1 69.28(15) . . . . ?
C26 C27 C28 C29 0.4(2) . . . . ?
La1 C27 C28 C29 -69.27(15) . . . . ?
C26 C27 C28 La1 69.68(15) . . . . ?
C27 C28 C29 C25 -0.5(2) . . . . ?
La1 C28 C29 C25 -70.27(16) . . . . ?
C27 C28 C29 La1 69.82(15) . . . . ?
C26 C25 C29 C28 0.3(2) . . . . ?
La1 C25 C29 C28 70.50(16) . . . . ?
C26 C25 C29 La1 -70.18(15) . . . . ?
C34 C30 C31 C32 1.2(3) . . . . ?
La1 C30 C31 C32 70.27(16) . . . . ?
C34 C30 C31 La1 -69.11(15) . . . . ?
C30 C31 C32 C33 -0.5(3) . . . . ?
La1 C31 C32 C33 68.75(16) . . . . ?
C30 C31 C32 La1 -69.26(16) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
La1 C32 C33 C34 68.15(15) . . . . ?
C31 C32 C33 La1 -68.49(16) . . . . ?
C32 C33 C34 C30 1.0(2) . . . . ?
La1 C33 C34 C30 70.49(15) . . . . ?
C32 C33 C34 La1 -69.44(15) . . . . ?
C31 C30 C34 C33 -1.4(2) . . . . ?
La1 C30 C34 C33 -71.19(15) . . . . ?
C31 C30 C34 La1 69.83(16) . . . . ?
C39 C35 C36 C37 0.5(2) . . . . ?
La1 C35 C36 C37 -69.36(15) . . . . ?
C39 C35 C36 La1 69.82(15) . . . . ?
C35 C36 C37 C38 -0.3(2) . . . . ?
La1 C36 C37 C38 -70.76(15) . . . . ?
C35 C36 C37 La1 70.50(15) . . . . ?
C36 C37 C38 C39 0.0(2) . . . . ?
La1 C37 C38 C39 -70.56(15) . . . . ?
C36 C37 C38 La1 70.52(15) . . . . ?
C37 C38 C39 C35 0.3(2) . . . . ?
La1 C38 C39 C35 -68.68(15) . . . . ?
C37 C38 C39 La1 69.01(15) . . . . ?
C36 C35 C39 C38 -0.5(2) . . . . ?
La1 C35 C39 C38 68.25(15) . . . . ?
C36 C35 C39 La1 -68.74(15) . . . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.064

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jg360loesen
_database_code_depnum_ccdc_archive 'CCDC 2087074'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2021-05-31 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   14.1259(9)
_cell_length_b                   17.0307(9)
_cell_length_c                   17.0151(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.185(5)
_cell_angle_gamma                90
_cell_volume                     3816.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28820
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      75.78

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    10.633
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0004
_exptl_absorpt_correction_T_max  0.0036
_exptl_absorpt_process_details   
; 
STOE LANA, absorption correction by scaling of reflection intensities.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            35700
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.502
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_full        66.593
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6749
_reflns_number_gt                5742
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
; 
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)
;
_computing_cell_refinement       
; 
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
; 
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.68.2.0 (STOE, 2016)
;
_computing_structure_solution    
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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.)'
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6749
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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_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_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) . . . . ?

_refine_diff_density_max         0.984
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.090

