# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_1-Sm_1316j
_database_code_depnum_ccdc_archive 'CCDC 2108458'
loop_
_audit_author_name
_audit_author_address
'Judith Baumgartner'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 N P2 Si2 Sm'
_chemical_formula_sum            'C48 H50 N P2 Si2 Sm'
_chemical_formula_weight         909.36
_chemical_melting_point          ?
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'
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   9.9293(19)
_cell_length_b                   37.125(7)
_cell_length_c                   11.726(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.440(3)
_cell_angle_gamma                90
_cell_volume                     4303.0(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      52.532
_cell_measurement_theta_min      4.645
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.5463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0586 before and 0.0284 after correction.
The Ratio of minimum to maximum transmission is 0.6533.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34194
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_min         1.097
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8415
_reflns_number_total             8808
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker-AXS SMART APEX'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+19.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C31(H31), C1(H1), C24(H24), C25(H25), C36(H36), C14(H14), C22(H22),
 C8(H8), C37(H37), C26(H26), C15(H15), C32(H32), C29(H29), C28(H28), C9(H9),
 C3(H3), C16(H16), C10(H10), C30(H30), C17(H17), C18(H18), C4(H4), C5(H5),
 C6(H6), C11(H11), C12(H12), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
2.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C42(H42A,H42B,
 H42C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.64334(2) 0.11269(2) 0.67696(2) 0.01435(6) Uani 1 1 d . . . . .
P2 P 0.78617(10) 0.08360(3) 0.37808(8) 0.01557(19) Uani 1 1 d . . . . .
P1 P 0.71209(10) 0.22192(3) 0.71726(9) 0.0173(2) Uani 1 1 d . . . . .
Si2 Si 0.58741(11) 0.07451(3) 0.93233(9) 0.0174(2) Uani 1 1 d . . . . .
Si1 Si 0.47091(10) 0.03779(3) 0.70872(9) 0.0156(2) Uani 1 1 d . . . . .
C19 C 0.4563(4) 0.15103(10) 0.5406(3) 0.0193(8) Uani 1 1 d . . . . .
H19 H 0.420401 0.138102 0.476919 0.023 Uiso 1 1 calc R U . . .
C33 C 0.8293(4) 0.09757(10) 0.5253(3) 0.0145(7) Uani 1 1 d . . . . .
C13 C 0.9528(4) 0.08425(9) 0.3217(3) 0.0145(7) Uani 1 1 d . . . . .
C20 C 0.6017(4) 0.18603(10) 0.6594(3) 0.0157(7) Uani 1 1 d . . . . .
C31 C 0.8603(4) 0.03288(11) 0.6137(4) 0.0211(8) Uani 1 1 d . . . . .
H31 H 0.827140 0.020289 0.548431 0.025 Uiso 1 1 calc R U . . .
C21 C 0.4920(4) 0.17415(10) 0.7234(3) 0.0176(8) Uani 1 1 d . . . . .
C1 C 0.8459(4) 0.22928(10) 0.5125(4) 0.0234(9) Uani 1 1 d . . . . .
H1 H 0.761227 0.233556 0.473874 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7058(4) 0.12369(10) 0.3103(3) 0.0174(8) Uani 1 1 d . . . . .
C24 C 0.2550(4) 0.14639(11) 0.7993(4) 0.0250(9) Uani 1 1 d . . . . .
H24 H 0.176486 0.137417 0.826165 0.030 Uiso 1 1 calc R U . . .
C34 C 0.9122(4) 0.09000(11) 0.7160(3) 0.0180(8) Uani 1 1 d . . . . .
C35 C 0.8616(4) 0.07117(10) 0.6142(3) 0.0160(7) Uani 1 1 d . . . . .
C25 C 0.4593(4) 0.18199(11) 0.8359(3) 0.0206(8) Uani 1 1 d . . . . .
H25 H 0.516526 0.196115 0.884835 0.025 Uiso 1 1 calc R U . . .
C36 C 0.8674(4) 0.13138(10) 0.5726(3) 0.0158(7) Uani 1 1 d . . . . .
H36 H 0.864469 0.152982 0.532228 0.019 Uiso 1 1 calc R U . . .
C14 C 1.0822(4) 0.07545(11) 0.1591(3) 0.0228(9) Uani 1 1 d . . . . .
H14 H 1.084622 0.071604 0.080914 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5730(4) 0.17258(10) 0.5466(3) 0.0174(8) Uani 1 1 d . . . . .
H22 H 0.623860 0.177322 0.485688 0.021 Uiso 1 1 calc R U . . .
C2 C 0.8574(4) 0.22273(10) 0.6296(4) 0.0197(8) Uani 1 1 d . . . . .
C8 C 0.7048(4) 0.18432(11) 0.2346(4) 0.0252(9) Uani 1 1 d . . . . .
H8 H 0.751143 0.205290 0.219450 0.030 Uiso 1 1 calc R U . . .
C37 C 0.9102(4) 0.12767(11) 0.6890(3) 0.0186(8) Uani 1 1 d . . . . .
H37 H 0.933288 0.146348 0.739996 0.022 Uiso 1 1 calc R U . . .
C26 C 0.3422(4) 0.16844(11) 0.8712(4) 0.0259(9) Uani 1 1 d . . . . .
H26 H 0.319483 0.173855 0.944432 0.031 Uiso 1 1 calc R U . . .
C15 C 1.2014(4) 0.07827(10) 0.2295(4) 0.0212(8) Uani 1 1 d . . . . .
H15 H 1.284214 0.076288 0.199001 0.025 Uiso 1 1 calc R U . . .
C32 C 0.9580(4) 0.07024(12) 0.8157(4) 0.0229(9) Uani 1 1 d . . . . .
H32 H 0.988732 0.082135 0.883025 0.027 Uiso 1 1 calc R U . . .
C27 C 0.4023(4) 0.15239(10) 0.6492(3) 0.0174(8) Uani 1 1 d . . . . .
C29 C 0.9087(4) 0.01487(11) 0.7107(4) 0.0261(9) Uani 1 1 d . . . . .
H29 H 0.910260 -0.010172 0.710262 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2838(4) 0.13803(11) 0.6909(4) 0.0241(9) Uani 1 1 d . . . . .
H28 H 0.226536 0.123092 0.644833 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7744(4) 0.15534(10) 0.2861(3) 0.0204(8) Uani 1 1 d . . . . .
H9 H 0.867349 0.156925 0.304802 0.025 Uiso 1 1 calc R U . . .
C3 C 0.9859(4) 0.21785(10) 0.6866(4) 0.0231(9) Uani 1 1 d . . . . .
H3 H 0.995401 0.213996 0.765316 0.028 Uiso 1 1 calc R U . . .
C16 C 0.9590(4) 0.07833(11) 0.2049(3) 0.0203(8) Uani 1 1 d . . . . .
H16 H 0.879186 0.076291 0.156967 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5669(4) 0.12207(11) 0.2806(3) 0.0205(8) Uani 1 1 d . . . . .
H10 H 0.519887 0.101214 0.295879 0.025 Uiso 1 1 calc R U . . .
C30 C 0.9564(4) 0.03347(12) 0.8114(4) 0.0271(10) Uani 1 1 d . . . . .
H30 H 0.987313 0.020407 0.876370 0.033 Uiso 1 1 calc R U . . .
C17 C 1.1970(4) 0.08404(11) 0.3450(4) 0.0228(9) Uani 1 1 d . . . . .
H17 H 1.277192 0.085879 0.392449 0.027 Uiso 1 1 calc R U . . .
C18 C 1.0738(4) 0.08715(11) 0.3914(3) 0.0213(8) Uani 1 1 d . . . . .
H18 H 1.072175 0.091204 0.469483 0.026 Uiso 1 1 calc R U . . .
C4 C 1.0873(5) 0.22420(12) 0.5103(5) 0.0345(11) Uani 1 1 d . . . . .
H4 H 1.163654 0.224401 0.470100 0.041 Uiso 1 1 calc R U . . .
C5 C 1.0999(4) 0.21872(11) 0.6262(4) 0.0303(10) Uani 1 1 d . . . . .
H5 H 1.185298 0.215565 0.664820 0.036 Uiso 1 1 calc R U . . .
C6 C 0.9600(5) 0.22947(11) 0.4528(4) 0.0296(10) Uani 1 1 d . . . . .
H6 H 0.951226 0.233139 0.373984 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5663(5) 0.18220(12) 0.2056(4) 0.0268(9) Uani 1 1 d . . . . .
H11 H 0.520060 0.201694 0.170770 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4969(4) 0.15113(12) 0.2283(4) 0.0267(9) Uani 1 1 d . . . . .
H12 H 0.404041 0.149632 0.208846 0.032 Uiso 1 1 calc R U . . .
N1 N 0.5607(3) 0.07026(8) 0.7869(3) 0.0157(6) Uani 1 1 d . . . . .
C44 C 0.6213(4) 0.26206(10) 0.6579(3) 0.0187(8) Uani 1 1 d . . . . .
C43 C 0.6938(4) 0.11633(11) 0.9591(3) 0.0224(8) Uani 1 1 d . . . . .
H43A H 0.779853 0.112874 0.929682 0.034 Uiso 1 1 calc R U . . .
H43B H 0.707228 0.120922 1.039940 0.034 Uiso 1 1 calc R U . . .
H43C H 0.648386 0.136484 0.921260 0.034 Uiso 1 1 calc R U . . .
C39 C 0.5371(4) -0.00876(10) 0.7350(3) 0.0208(8) Uani 1 1 d . . . . .
H39A H 0.628890 -0.010002 0.715954 0.031 Uiso 1 1 calc R U . . .
H39B H 0.482514 -0.025469 0.688367 0.031 Uiso 1 1 calc R U . . .
H39C H 0.533972 -0.014796 0.814360 0.031 Uiso 1 1 calc R U . . .
C38 C 0.4895(4) 0.05030(11) 0.5546(3) 0.0214(8) Uani 1 1 d . . . . .
H38A H 0.465093 0.075119 0.542283 0.032 Uiso 1 1 calc R U . . .
H38B H 0.431159 0.035372 0.504635 0.032 Uiso 1 1 calc R U . . .
H38C H 0.581631 0.046771 0.538670 0.032 Uiso 1 1 calc R U . . .
C45 C 0.5096(4) 0.26147(11) 0.5769(4) 0.0242(9) Uani 1 1 d . . . . .
H45 H 0.473944 0.239504 0.550495 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6795(4) 0.03553(11) 1.0057(4) 0.0250(9) Uani 1 1 d . . . . .
H42A H 0.627198 0.013951 0.991780 0.038 Uiso 1 1 calc R U . . .
H42B H 0.692519 0.040022 1.086627 0.038 Uiso 1 1 calc R U . . .
H42C H 0.765818 0.032662 0.976265 0.038 Uiso 1 1 calc R U . . .
C46 C 0.6706(4) 0.29536(11) 0.6978(4) 0.0266(9) Uani 1 1 d . . . . .
H46 H 0.744593 0.296332 0.752677 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4275(4) 0.07993(12) 1.0017(4) 0.0251(9) Uani 1 1 d . . . . .
H41A H 0.377415 0.100006 0.967973 0.038 Uiso 1 1 calc R U . . .
H41B H 0.448369 0.084169 1.082215 0.038 Uiso 1 1 calc R U . . .
H41C H 0.374166 0.058419 0.990730 0.038 Uiso 1 1 calc R U . . .
C47 C 0.6103(4) 0.32712(12) 0.6562(4) 0.0312(10) Uani 1 1 d . . . . .
H47 H 0.643552 0.349208 0.683668 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5014(5) 0.32591(12) 0.5745(4) 0.0305(10) Uani 1 1 d . . . . .
H48 H 0.461978 0.347194 0.545967 0.037 Uiso 1 1 calc R U . . .
C40 C 0.2858(4) 0.03662(12) 0.7272(4) 0.0260(9) Uani 1 1 d . . . . .
H40A H 0.273026 0.028953 0.803591 0.039 Uiso 1 1 calc R U . . .
H40B H 0.241404 0.020061 0.673104 0.039 Uiso 1 1 calc R U . . .
H40C H 0.248132 0.060247 0.714316 0.039 Uiso 1 1 calc R U . . .
C49 C 0.4508(5) 0.29324(12) 0.5349(4) 0.0298(10) Uani 1 1 d . . . . .
H49 H 0.376986 0.292502 0.479907 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
Sm1 Si1 3.3051(11) . ?
Sm1 C19 2.733(4) . ?
Sm1 C33 2.740(3) . ?
Sm1 C20 2.759(4) . ?
Sm1 C21 2.814(4) . ?
Sm1 C34 2.796(4) . ?
Sm1 C35 2.814(4) . ?
Sm1 C36 2.729(4) . ?
Sm1 C22 2.750(4) . ?
Sm1 C37 2.698(4) . ?
Sm1 C27 2.803(4) . ?
Sm1 N1 2.240(3) . ?
P2 C33 1.815(4) . ?
P2 C13 1.839(4) . ?
P2 C7 1.834(4) . ?
P1 C20 1.816(4) . ?
P1 C2 1.849(4) . ?
P1 C44 1.844(4) . ?
Si2 N1 1.708(3) . ?
Si2 C43 1.888(4) . ?
Si2 C42 1.877(4) . ?
Si2 C41 1.863(4) . ?
Si1 N1 1.713(3) . ?
Si1 C39 1.864(4) . ?
Si1 C38 1.892(4) . ?
Si1 C40 1.871(4) . ?
C19 H19 0.9300 . ?
C19 C22 1.404(5) . ?
C19 C27 1.429(5) . ?
C33 C35 1.444(5) . ?
C33 C36 1.409(5) . ?
C13 C16 1.394(5) . ?
C13 C18 1.391(5) . ?
C20 C21 1.449(5) . ?
C20 C22 1.417(5) . ?
C31 H31 0.9300 . ?
C31 C35 1.422(5) . ?
C31 C29 1.367(6) . ?
C21 C25 1.418(6) . ?
C21 C27 1.434(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(6) . ?
C1 C6 1.387(6) . ?
C7 C9 1.401(5) . ?
C7 C10 1.392(5) . ?
C24 H24 0.9300 . ?
C24 C26 1.412(6) . ?
C24 C28 1.365(6) . ?
C34 C35 1.433(5) . ?
C34 C37 1.434(6) . ?
C34 C32 1.418(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.398(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(6) . ?
C14 C16 1.386(6) . ?
C22 H22 0.9300 . ?
C2 C3 1.395(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(6) . ?
C8 C11 1.388(6) . ?
C37 H37 0.9300 . ?
C26 H26 0.9300 . ?
C15 H15 0.9300 . ?
C15 C17 1.376(6) . ?
C32 H32 0.9300 . ?
C32 C30 1.366(6) . ?
C27 C28 1.420(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.411(7) . ?
C28 H28 0.9300 . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C3 C5 1.392(6) . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C10 C12 1.394(6) . ?
C30 H30 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.390(6) . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.368(7) . ?
C4 C6 1.388(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9300 . ?
C44 C45 1.391(6) . ?
C44 C46 1.394(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C49 1.385(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.390(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.376(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C49 H49 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
C19 Sm1 Si1 100.00(8) . . ?
C19 Sm1 C33 100.91(11) . . ?
C19 Sm1 C20 49.72(11) . . ?
C19 Sm1 C21 49.09(12) . . ?
C19 Sm1 C34 146.96(11) . . ?
C19 Sm1 C35 129.03(11) . . ?
C19 Sm1 C22 29.68(11) . . ?
C19 Sm1 C27 29.88(11) . . ?
C33 Sm1 Si1 106.79(8) . . ?
C33 Sm1 C20 105.02(11) . . ?
C33 Sm1 C21 134.18(11) . . ?
C33 Sm1 C34 49.67(11) . . ?
C33 Sm1 C35 30.10(10) . . ?
C33 Sm1 C22 87.49(11) . . ?
C33 Sm1 C27 130.75(11) . . ?
C20 Sm1 Si1 139.75(8) . . ?
C20 Sm1 C21 30.13(11) . . ?
C20 Sm1 C34 116.34(11) . . ?
C20 Sm1 C35 129.40(11) . . ?
C20 Sm1 C27 49.62(11) . . ?
C21 Sm1 Si1 111.62(8) . . ?
C21 Sm1 C35 159.01(11) . . ?
C34 Sm1 Si1 103.00(8) . . ?
C34 Sm1 C21 137.05(12) . . ?
C34 Sm1 C35 29.60(11) . . ?
C34 Sm1 C27 165.70(11) . . ?
C35 Sm1 Si1 89.36(8) . . ?
C36 Sm1 Si1 135.86(8) . . ?
C36 Sm1 C19 98.20(11) . . ?
C36 Sm1 C33 29.87(11) . . ?
C36 Sm1 C20 80.69(11) . . ?
C36 Sm1 C21 110.72(11) . . ?
C36 Sm1 C34 48.97(11) . . ?
C36 Sm1 C35 48.77(11) . . ?
C36 Sm1 C22 73.74(11) . . ?
C36 Sm1 C27 122.52(11) . . ?
C22 Sm1 Si1 129.48(8) . . ?
C22 Sm1 C20 29.80(11) . . ?
C22 Sm1 C21 48.70(11) . . ?
C22 Sm1 C34 121.53(11) . . ?
C22 Sm1 C35 117.30(11) . . ?
C22 Sm1 C27 48.81(11) . . ?
C37 Sm1 Si1 133.17(9) . . ?
C37 Sm1 C19 122.20(12) . . ?
C37 Sm1 C33 50.01(12) . . ?
C37 Sm1 C20 86.56(11) . . ?
C37 Sm1 C21 111.26(12) . . ?
C37 Sm1 C34 30.19(12) . . ?
C37 Sm1 C35 49.43(11) . . ?
C37 Sm1 C36 29.85(11) . . ?
C37 Sm1 C22 93.37(12) . . ?
C37 Sm1 C27 136.15(11) . . ?
C27 Sm1 Si1 90.56(8) . . ?
C27 Sm1 C21 29.58(11) . . ?
C27 Sm1 C35 158.11(11) . . ?
N1 Sm1 Si1 28.55(8) . . ?
N1 Sm1 C19 115.94(12) . . ?
N1 Sm1 C33 122.39(11) . . ?
N1 Sm1 C20 132.57(11) . . ?
N1 Sm1 C21 103.13(11) . . ?
N1 Sm1 C34 95.16(11) . . ?
N1 Sm1 C35 95.67(11) . . ?
N1 Sm1 C36 142.73(11) . . ?
N1 Sm1 C22 143.21(11) . . ?
N1 Sm1 C37 121.75(12) . . ?
N1 Sm1 C27 94.66(11) . . ?
C33 P2 C13 101.49(17) . . ?
C33 P2 C7 103.54(17) . . ?
C7 P2 C13 101.71(17) . . ?
C20 P1 C2 106.22(17) . . ?
C20 P1 C44 101.29(18) . . ?
C44 P1 C2 99.01(17) . . ?
N1 Si2 Sm1 35.25(11) . . ?
N1 Si2 C43 105.86(17) . . ?
N1 Si2 C42 114.17(18) . . ?
N1 Si2 C41 112.84(18) . . ?
C43 Si2 Sm1 70.64(13) . . ?
C42 Si2 Sm1 127.67(14) . . ?
C42 Si2 C43 108.52(19) . . ?
C41 Si2 Sm1 123.77(15) . . ?
C41 Si2 C43 108.98(19) . . ?
C41 Si2 C42 106.4(2) . . ?
N1 Si1 Sm1 38.67(11) . . ?
N1 Si1 C39 113.97(17) . . ?
N1 Si1 C38 104.22(17) . . ?
N1 Si1 C40 114.93(18) . . ?
C39 Si1 Sm1 128.34(13) . . ?
C39 Si1 C38 108.73(18) . . ?
C39 Si1 C40 107.10(19) . . ?
C38 Si1 Sm1 65.62(12) . . ?
C40 Si1 Sm1 123.88(14) . . ?
C40 Si1 C38 107.6(2) . . ?
Sm1 C19 H19 112.9 . . ?
C22 C19 Sm1 75.9(2) . . ?
C22 C19 H19 125.9 . . ?
C22 C19 C27 108.2(3) . . ?
C27 C19 Sm1 77.8(2) . . ?
C27 C19 H19 125.9 . . ?
P2 C33 Sm1 124.29(17) . . ?
C35 C33 Sm1 77.8(2) . . ?
C35 C33 P2 120.6(3) . . ?
C36 C33 Sm1 74.6(2) . . ?
C36 C33 P2 131.2(3) . . ?
C36 C33 C35 106.7(3) . . ?
C16 C13 P2 118.4(3) . . ?
C18 C13 P2 123.1(3) . . ?
C18 C13 C16 118.2(4) . . ?
P1 C20 Sm1 127.98(18) . . ?
C21 C20 Sm1 77.0(2) . . ?
C21 C20 P1 119.1(3) . . ?
C22 C20 Sm1 74.8(2) . . ?
C22 C20 P1 131.9(3) . . ?
C22 C20 C21 106.4(3) . . ?
C35 C31 H31 120.5 . . ?
C29 C31 H31 120.5 . . ?
C29 C31 C35 118.9(4) . . ?
C20 C21 Sm1 72.8(2) . . ?
C25 C21 Sm1 121.3(3) . . ?
C25 C21 C20 132.0(4) . . ?
C25 C21 C27 119.8(4) . . ?
C27 C21 Sm1 74.8(2) . . ?
C27 C21 C20 108.1(3) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.4(4) . . ?
C9 C7 P2 124.6(3) . . ?
C10 C7 P2 117.0(3) . . ?
C10 C7 C9 118.4(4) . . ?
C26 C24 H24 119.4 . . ?
C28 C24 H24 119.4 . . ?
C28 C24 C26 121.2(4) . . ?
C35 C34 Sm1 75.9(2) . . ?
C35 C34 C37 107.2(3) . . ?
C37 C34 Sm1 71.1(2) . . ?
C32 C34 Sm1 121.2(2) . . ?
C32 C34 C35 119.6(4) . . ?
C32 C34 C37 133.1(4) . . ?
C33 C35 Sm1 72.1(2) . . ?
C31 C35 Sm1 122.8(2) . . ?
C31 C35 C33 132.4(4) . . ?
C31 C35 C34 119.5(4) . . ?
C34 C35 Sm1 74.5(2) . . ?
C34 C35 C33 107.9(3) . . ?
C21 C25 H25 120.6 . . ?
C26 C25 C21 118.9(4) . . ?
C26 C25 H25 120.6 . . ?
Sm1 C36 H36 117.4 . . ?
C33 C36 Sm1 75.5(2) . . ?
C33 C36 H36 125.0 . . ?
C37 C36 Sm1 73.9(2) . . ?
C37 C36 C33 110.0(3) . . ?
C37 C36 H36 125.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C16 120.0(4) . . ?
C16 C14 H14 120.0 . . ?
Sm1 C22 H22 116.9 . . ?
C19 C22 Sm1 74.5(2) . . ?
C19 C22 C20 109.8(3) . . ?
C19 C22 H22 125.1 . . ?
C20 C22 Sm1 75.4(2) . . ?
C20 C22 H22 125.1 . . ?
C1 C2 P1 123.9(3) . . ?
C1 C2 C3 118.8(4) . . ?
C3 C2 P1 117.3(3) . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C11 120.3(4) . . ?
C11 C8 H8 119.8 . . ?
Sm1 C37 H37 111.6 . . ?
C34 C37 Sm1 78.7(2) . . ?
C34 C37 H37 126.0 . . ?
C36 C37 Sm1 76.3(2) . . ?
C36 C37 C34 108.0(3) . . ?
C36 C37 H37 126.0 . . ?
C24 C26 H26 119.2 . . ?
C25 C26 C24 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C15 C14 119.6(4) . . ?
C17 C15 H15 120.2 . . ?
C34 C32 H32 120.5 . . ?
C30 C32 C34 119.0(4) . . ?
C30 C32 H32 120.5 . . ?
C19 C27 Sm1 72.3(2) . . ?
C19 C27 C21 107.3(3) . . ?
C21 C27 Sm1 75.6(2) . . ?
C28 C27 Sm1 119.3(3) . . ?
C28 C27 C19 133.4(4) . . ?
C28 C27 C21 119.3(4) . . ?
C31 C29 H29 119.3 . . ?
C31 C29 C30 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C24 C28 C27 119.3(4) . . ?
C24 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C7 C9 H9 119.8 . . ?
C8 C9 C7 120.5(4) . . ?
C8 C9 H9 119.8 . . ?
C2 C3 H3 119.9 . . ?
C5 C3 C2 120.3(4) . . ?
C5 C3 H3 119.9 . . ?
C13 C16 H16 119.5 . . ?
C14 C16 C13 121.0(4) . . ?
C14 C16 H16 119.5 . . ?
C7 C10 H10 119.4 . . ?
C7 C10 C12 121.2(4) . . ?
C12 C10 H10 119.4 . . ?
C32 C30 C29 121.5(4) . . ?
C32 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C15 C17 H17 119.7 . . ?
C15 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C6 119.8(4) . . ?
C6 C4 H4 120.1 . . ?
C3 C5 H5 119.8 . . ?
C4 C5 C3 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C4 120.2(4) . . ?
C1 C6 H6 119.9 . . ?
C4 C6 H6 119.9 . . ?
C8 C11 H11 120.0 . . ?
C12 C11 C8 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C12 H12 120.2 . . ?
C11 C12 C10 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
Si2 N1 Sm1 118.64(16) . . ?
Si2 N1 Si1 128.54(19) . . ?
Si1 N1 Sm1 112.77(16) . . ?
C45 C44 P1 125.1(3) . . ?
C45 C44 C46 118.4(4) . . ?
C46 C44 P1 116.5(3) . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C45 H45 119.6 . . ?
C49 C45 C44 120.7(4) . . ?
C49 C45 H45 119.6 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C46 H46 119.7 . . ?
C47 C46 C44 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(4) . . ?
C49 C48 H48 120.0 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 C49 H49 119.9 . . ?
C48 C49 C45 120.2(4) . . ?
C48 C49 H49 119.9 . . ?

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
Sm1 Si2 N1 Si1 -177.3(4) . . . . ?
Sm1 Si1 N1 Si2 177.4(3) . . . . ?
Sm1 C19 C22 C20 -67.8(3) . . . . ?
Sm1 C19 C27 C21 68.2(3) . . . . ?
Sm1 C19 C27 C28 -113.9(4) . . . . ?
Sm1 C33 C35 C31 118.5(4) . . . . ?
Sm1 C33 C35 C34 -66.5(2) . . . . ?
Sm1 C33 C36 C37 66.5(3) . . . . ?
Sm1 C20 C21 C25 117.0(4) . . . . ?
Sm1 C20 C21 C27 -67.1(3) . . . . ?
Sm1 C20 C22 C19 67.2(3) . . . . ?
Sm1 C21 C25 C26 -89.6(4) . . . . ?
Sm1 C21 C27 C19 -65.9(3) . . . . ?
Sm1 C21 C27 C28 115.8(3) . . . . ?
Sm1 C34 C35 C33 64.9(2) . . . . ?
Sm1 C34 C35 C31 -119.3(3) . . . . ?
Sm1 C34 C37 C36 -71.4(3) . . . . ?
Sm1 C34 C32 C30 92.8(4) . . . . ?
Sm1 C36 C37 C34 73.1(3) . . . . ?
Sm1 C27 C28 C24 91.9(4) . . . . ?
P2 C33 C35 Sm1 -122.8(3) . . . . ?
P2 C33 C35 C31 -4.3(6) . . . . ?
P2 C33 C35 C34 170.7(3) . . . . ?
P2 C33 C36 Sm1 122.4(3) . . . . ?
P2 C33 C36 C37 -171.1(3) . . . . ?
P2 C13 C16 C14 -174.4(3) . . . . ?
P2 C13 C18 C17 173.8(3) . . . . ?
P2 C7 C9 C8 -180.0(3) . . . . ?
P2 C7 C10 C12 -179.8(3) . . . . ?
P1 C20 C21 Sm1 -126.5(3) . . . . ?
P1 C20 C21 C25 -9.5(6) . . . . ?
P1 C20 C21 C27 166.4(3) . . . . ?
P1 C20 C22 Sm1 127.8(3) . . . . ?
P1 C20 C22 C19 -165.0(3) . . . . ?
P1 C2 C3 C5 -179.0(3) . . . . ?
P1 C44 C45 C49 -178.0(3) . . . . ?
P1 C44 C46 C47 178.7(3) . . . . ?
C19 C27 C28 C24 -175.2(4) . . . . ?
C33 P2 C13 C16 -173.6(3) . . . . ?
C33 P2 C13 C18 12.3(4) . . . . ?
C33 P2 C7 C9 71.4(4) . . . . ?
C33 P2 C7 C10 -109.1(3) . . . . ?
C33 C36 C37 Sm1 -67.5(3) . . . . ?
C33 C36 C37 C34 5.5(4) . . . . ?
C13 P2 C33 Sm1 172.54(18) . . . . ?
C13 P2 C33 C35 -91.4(3) . . . . ?
C13 P2 C33 C36 72.7(4) . . . . ?
C13 P2 C7 C9 -33.7(4) . . . . ?
C13 P2 C7 C10 145.9(3) . . . . ?
C20 P1 C2 C1 61.0(4) . . . . ?
C20 P1 C2 C3 -121.7(3) . . . . ?
C20 P1 C44 C45 -8.4(4) . . . . ?
C20 P1 C44 C46 172.2(3) . . . . ?
C20 C21 C25 C26 175.7(4) . . . . ?
C20 C21 C27 Sm1 65.8(3) . . . . ?
C20 C21 C27 C19 -0.2(4) . . . . ?
C20 C21 C27 C28 -178.5(3) . . . . ?
C31 C29 C30 C32 -1.0(6) . . . . ?
C21 C20 C22 Sm1 -71.2(2) . . . . ?
C21 C20 C22 C19 -4.0(4) . . . . ?
C21 C25 C26 C24 1.2(6) . . . . ?
C21 C27 C28 C24 2.6(6) . . . . ?
C1 C2 C3 C5 -1.5(6) . . . . ?
C7 P2 C33 Sm1 67.4(2) . . . . ?
C7 P2 C33 C35 163.4(3) . . . . ?
C7 P2 C33 C36 -32.5(4) . . . . ?
C7 P2 C13 C16 -67.0(3) . . . . ?
C7 P2 C13 C18 118.9(3) . . . . ?
C7 C10 C12 C11 -0.1(6) . . . . ?
C34 C32 C30 C29 -0.8(6) . . . . ?
C35 C33 C36 Sm1 -71.8(2) . . . . ?
C35 C33 C36 C37 -5.4(4) . . . . ?
C35 C31 C29 C30 1.6(6) . . . . ?
C35 C34 C37 Sm1 68.0(3) . . . . ?
C35 C34 C37 C36 -3.4(4) . . . . ?
C35 C34 C32 C30 1.8(5) . . . . ?
C25 C21 C27 Sm1 -117.7(3) . . . . ?
C25 C21 C27 C19 176.3(3) . . . . ?
C25 C21 C27 C28 -2.0(5) . . . . ?
C36 C33 C35 Sm1 69.6(2) . . . . ?
C36 C33 C35 C31 -171.9(4) . . . . ?
C36 C33 C35 C34 3.1(4) . . . . ?
C14 C15 C17 C18 -0.2(6) . . . . ?
C22 C19 C27 Sm1 -70.5(3) . . . . ?
C22 C19 C27 C21 -2.3(4) . . . . ?
C22 C19 C27 C28 175.7(4) . . . . ?
C22 C20 C21 Sm1 69.6(2) . . . . ?
C22 C20 C21 C25 -173.4(4) . . . . ?
C22 C20 C21 C27 2.5(4) . . . . ?
C2 P1 C20 Sm1 72.0(2) . . . . ?
C2 P1 C20 C21 168.3(3) . . . . ?
C2 P1 C20 C22 -32.7(4) . . . . ?
C2 P1 C44 C45 100.2(4) . . . . ?
C2 P1 C44 C46 -79.2(3) . . . . ?
C2 C1 C6 C4 -2.0(6) . . . . ?
C2 C3 C5 C4 -0.3(6) . . . . ?
C8 C11 C12 C10 0.1(6) . . . . ?
C37 C34 C35 Sm1 -64.7(2) . . . . ?
C37 C34 C35 C33 0.1(4) . . . . ?
C37 C34 C35 C31 176.0(3) . . . . ?
C37 C34 C32 C30 -174.5(4) . . . . ?
C26 C24 C28 C27 -1.3(6) . . . . ?
C15 C14 C16 C13 0.3(6) . . . . ?
C15 C17 C18 C13 0.4(6) . . . . ?
C32 C34 C35 Sm1 118.1(3) . . . . ?
C32 C34 C35 C33 -177.0(3) . . . . ?
C32 C34 C35 C31 -1.2(5) . . . . ?
C32 C34 C37 Sm1 -115.4(4) . . . . ?
C32 C34 C37 C36 173.2(4) . . . . ?
C27 C19 C22 Sm1 71.8(3) . . . . ?
C27 C19 C22 C20 4.0(4) . . . . ?
C27 C21 C25 C26 0.1(6) . . . . ?
C29 C31 C35 Sm1 -90.5(4) . . . . ?
C29 C31 C35 C33 174.1(4) . . . . ?
C29 C31 C35 C34 -0.5(5) . . . . ?
C28 C24 C26 C25 -0.6(6) . . . . ?
C9 C7 C10 C12 -0.2(6) . . . . ?
C9 C8 C11 C12 0.2(6) . . . . ?
C16 C13 C18 C17 -0.3(6) . . . . ?
C16 C14 C15 C17 -0.2(6) . . . . ?
C10 C7 C9 C8 0.5(6) . . . . ?
C18 C13 C16 C14 -0.1(6) . . . . ?
C5 C4 C6 C1 0.2(7) . . . . ?
C6 C1 C2 P1 179.9(3) . . . . ?
C6 C1 C2 C3 2.6(6) . . . . ?
C6 C4 C5 C3 1.0(7) . . . . ?
C11 C8 C9 C7 -0.5(6) . . . . ?
C44 P1 C20 Sm1 175.0(2) . . . . ?
C44 P1 C20 C21 -88.8(3) . . . . ?
C44 P1 C20 C22 70.3(4) . . . . ?
C44 P1 C2 C1 -43.7(4) . . . . ?
C44 P1 C2 C3 133.7(3) . . . . ?
C44 C45 C49 C48 -0.9(7) . . . . ?
C44 C46 C47 C48 -0.4(7) . . . . ?
C43 Si2 N1 Sm1 -2.4(2) . . . . ?
C43 Si2 N1 Si1 -179.7(2) . . . . ?
C39 Si1 N1 Sm1 122.07(18) . . . . ?
C39 Si1 N1 Si2 -60.5(3) . . . . ?
C38 Si1 N1 Sm1 3.7(2) . . . . ?
C38 Si1 N1 Si2 -178.9(2) . . . . ?
C45 C44 C46 C47 -0.7(6) . . . . ?
C42 Si2 N1 Sm1 -121.7(2) . . . . ?
C42 Si2 N1 Si1 61.0(3) . . . . ?
C46 C44 C45 C49 1.4(6) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C41 Si2 N1 Sm1 116.7(2) . . . . ?
C41 Si2 N1 Si1 -60.6(3) . . . . ?
C47 C48 C49 C45 -0.3(7) . . . . ?
C40 Si1 N1 Sm1 -113.8(2) . . . . ?
C40 Si1 N1 Si2 63.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_1385j
_database_code_depnum_ccdc_archive 'CCDC 2108460'
loop_
_audit_author_name
_audit_author_address
'Judith Baumgartner'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C55 H55 La N2 P2 Si2'
_chemical_formula_sum            'C55 H55 La N2 P2 Si2'
_chemical_formula_weight         1001.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   48.469(10)
_cell_length_b                   13.677(3)
_cell_length_c                   18.852(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.195(5)
_cell_angle_gamma                90
_cell_volume                     11571(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1007
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  0.748123
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0412 before and 0.0252 after correction.
The Ratio of minimum to maximum transmission is 0.7481.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         1.556
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_voltage           20.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10713
_reflns_number_total             11798
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker-AXS SMART APEX'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         11798
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+18.2028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1-C49 \\sim Si1-C49A
 with sigma of 0.02
 Si1-C50 \\sim Si1-C50A
 with sigma of 0.02
 Si1-C51 \\sim Si1-C51A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C49) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C50A)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C51A) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C49) = Uanis(C49A) = Uanis(C50) = Uanis(C50A) = Uanis(C51) = Uanis(C51A)
4. Others
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C55(H55), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48)
5.b Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C49A(H49D,H49E,H49F),
 C50A(H50D,H50E,H50F), C51A(H51D,H51E,H51F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.14238(2) 0.34967(2) 0.20429(2) 0.02098(6) Uani 1 1 d . . . . .
P2 P 0.09316(2) 0.60429(5) 0.13087(4) 0.02714(14) Uani 1 1 d . . . . .
P1 P 0.08276(2) 0.11477(5) 0.09965(4) 0.02610(14) Uani 1 1 d . . . . .
Si1 Si 0.21781(2) 0.31614(10) 0.35162(6) 0.0615(3) Uani 1 1 d D . . . .
Si2 Si 0.20608(2) 0.47569(8) 0.23592(6) 0.0468(2) Uani 1 1 d . . . . .
N1 N 0.13583(6) 0.18773(18) 0.27037(14) 0.0404(6) Uani 1 1 d . . . . .
C55 C 0.13356(7) 0.1109(2) 0.29114(17) 0.0385(7) Uani 1 1 d . . . . .
N2 N 0.19366(6) 0.3799(2) 0.27430(15) 0.0438(6) Uani 1 1 d . . . . .
C1 C 0.12511(6) 0.33949(18) 0.04149(14) 0.0247(5) Uani 1 1 d . . . . .
H1 H 0.126200 0.401390 0.019838 0.030 Uiso 1 1 calc R U . . .
C2 C 0.10005(6) 0.30007(17) 0.05025(14) 0.0233(5) Uani 1 1 d . . . . .
H55 H 0.081004 0.330333 0.033272 0.028 Uiso 1 1 calc R U . . .
C3 C 0.10698(5) 0.20869(18) 0.08795(14) 0.0243(5) Uani 1 1 d . . . . .
C4 C 0.13769(5) 0.18924(18) 0.10028(13) 0.0229(5) Uani 1 1 d . . . . .
C5 C 0.14879(6) 0.27066(18) 0.07070(13) 0.0238(5) Uani 1 1 d . . . . .
C6 C 0.15702(6) 0.1095(2) 0.13441(15) 0.0293(6) Uani 1 1 d . . . . .
H6 H 0.150086 0.055294 0.154504 0.035 Uiso 1 1 calc R U . . .
C7 C 0.17875(6) 0.2701(2) 0.07594(15) 0.0308(6) Uani 1 1 d . . . . .
H7 H 0.186336 0.323673 0.056809 0.037 Uiso 1 1 calc R U . . .
C8 C 0.18573(6) 0.1121(2) 0.13788(17) 0.0379(7) Uani 1 1 d . . . . .
H8 H 0.198652 0.058813 0.160465 0.046 Uiso 1 1 calc R U . . .
C9 C 0.19662(6) 0.1922(2) 0.10860(17) 0.0385(7) Uani 1 1 d . . . . .
H9 H 0.216645 0.191738 0.111743 0.046 Uiso 1 1 calc R U . . .
C10 C 0.08597(6) 0.41773(19) 0.19988(16) 0.0275(5) Uani 1 1 d . . . . .
H10 H 0.068955 0.394557 0.158530 0.033 Uiso 1 1 calc R U . . .
C11 C 0.10211(6) 0.50407(18) 0.19835(15) 0.0259(5) Uani 1 1 d . . . . .
C12 C 0.09878(6) 0.37226(19) 0.27079(16) 0.0298(6) Uani 1 1 d . . . . .
H12 H 0.092670 0.311774 0.284917 0.036 Uiso 1 1 calc R U . . .
C13 C 0.12461(6) 0.51476(18) 0.27462(15) 0.0266(5) Uani 1 1 d . . . . .
C14 C 0.12266(6) 0.4320(2) 0.31871(15) 0.0302(6) Uani 1 1 d . . . . .
C15 C 0.16380(7) 0.5798(3) 0.38546(18) 0.0446(8) Uani 1 1 d . . . . .
H15 H 0.177861 0.629778 0.409338 0.054 Uiso 1 1 calc R U . . .
C16 C 0.14571(7) 0.5888(2) 0.30961(16) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.147364 0.644022 0.280946 0.042 Uiso 1 1 calc R U . . .
C17 C 0.16186(7) 0.4977(3) 0.42860(17) 0.0453(8) Uani 1 1 d . . . . .
H17 H 0.174711 0.493336 0.480999 0.054 Uiso 1 1 calc R U . . .
C18 C 0.14191(7) 0.4245(2) 0.39658(16) 0.0389(7) Uani 1 1 d . . . . .
H18 H 0.140958 0.369257 0.426134 0.047 Uiso 1 1 calc R U . . .
C19 C 0.06344(6) 0.66778(18) 0.15107(16) 0.0283(5) Uani 1 1 d . . . . .
C20 C 0.04841(7) 0.7443(2) 0.10254(17) 0.0375(6) Uani 1 1 d . . . . .
H20 H 0.052804 0.758712 0.058626 0.045 Uiso 1 1 calc R U . . .
C21 C 0.02727(7) 0.7993(2) 0.11753(18) 0.0419(7) Uani 1 1 d . . . . .
H21 H 0.016923 0.849735 0.083104 0.050 Uiso 1 1 calc R U . . .
C22 C 0.05699(8) 0.6506(2) 0.2154(2) 0.0456(8) Uani 1 1 d . . . . .
H22 H 0.066857 0.599167 0.249335 0.055 Uiso 1 1 calc R U . . .
C23 C 0.02114(8) 0.7816(2) 0.1816(2) 0.0480(8) Uani 1 1 d . . . . .
H23 H 0.006700 0.819708 0.191973 0.058 Uiso 1 1 calc R U . . .
C24 C 0.03620(9) 0.7079(3) 0.2309(2) 0.0591(11) Uani 1 1 d . . . . .
H24 H 0.032345 0.696023 0.275955 0.071 Uiso 1 1 calc R U . . .
C25 C 0.07125(6) 0.54818(19) 0.03785(15) 0.0276(5) Uani 1 1 d . . . . .
C26 C 0.04388(6) 0.5022(2) 0.02086(16) 0.0310(6) Uani 1 1 d . . . . .
H26 H 0.035694 0.497218 0.059233 0.037 Uiso 1 1 calc R U . . .
C27 C 0.02843(7) 0.4636(2) -0.05122(17) 0.0370(6) Uani 1 1 d . . . . .
H27 H 0.009977 0.431197 -0.061674 0.044 Uiso 1 1 calc R U . . .
C28 C 0.08263(7) 0.5552(2) -0.01990(17) 0.0355(6) Uani 1 1 d . . . . .
H28 H 0.101275 0.586347 -0.009527 0.043 Uiso 1 1 calc R U . . .
C29 C 0.03982(8) 0.4722(2) -0.10798(18) 0.0437(7) Uani 1 1 d . . . . .
H29 H 0.028988 0.447172 -0.157805 0.052 Uiso 1 1 calc R U . . .
C30 C 0.06701(8) 0.5173(2) -0.09202(18) 0.0468(8) Uani 1 1 d . . . . .
H30 H 0.075016 0.522286 -0.130752 0.056 Uiso 1 1 calc R U . . .
C31 C 0.03211(6) 0.2405(2) 0.06533(17) 0.0318(6) Uani 1 1 d . . . . .
H31 H 0.032099 0.246436 0.015108 0.038 Uiso 1 1 calc R U . . .
C32 C 0.05335(6) 0.18176(19) 0.11895(16) 0.0278(5) Uani 1 1 d . . . . .
C33 C 0.01097(6) 0.2904(2) 0.08450(18) 0.0365(6) Uani 1 1 d . . . . .
H33 H -0.003338 0.330435 0.047504 0.044 Uiso 1 1 calc R U . . .
C34 C 0.05214(6) 0.1720(2) 0.19121(17) 0.0340(6) Uani 1 1 d . . . . .
H34 H 0.065891 0.130156 0.227947 0.041 Uiso 1 1 calc R U . . .
C35 C 0.03107(7) 0.2226(2) 0.21025(19) 0.0421(7) Uani 1 1 d . . . . .
H35 H 0.030731 0.216392 0.260102 0.051 Uiso 1 1 calc R U . . .
C36 C 0.01067(7) 0.2819(2) 0.1568(2) 0.0419(7) Uani 1 1 d . . . . .
H36 H -0.003621 0.317030 0.170019 0.050 Uiso 1 1 calc R U . . .
C37 C 0.06169(6) 0.07527(18) 0.00035(16) 0.0294(6) Uani 1 1 d . . . . .
C38 C 0.03838(7) 0.0096(2) -0.0117(2) 0.0418(7) Uani 1 1 d . . . . .
H38 H 0.033183 -0.009484 0.030088 0.050 Uiso 1 1 calc R U . . .
C39 C 0.03043(8) -0.0019(3) -0.1439(2) 0.0581(10) Uani 1 1 d . . . . .
H39 H 0.019763 -0.028167 -0.193417 0.070 Uiso 1 1 calc R U . . .
C40 C 0.02271(8) -0.0283(2) -0.0839(2) 0.0541(9) Uani 1 1 d . . . . .
H40 H 0.006688 -0.072471 -0.091724 0.065 Uiso 1 1 calc R U . . .
C41 C 0.05334(8) 0.0621(2) -0.13344(19) 0.0509(8) Uani 1 1 d . . . . .
H41 H 0.058615 0.079617 -0.175434 0.061 Uiso 1 1 calc R U . . .
C42 C 0.06896(7) 0.1014(2) -0.06107(17) 0.0392(7) Uani 1 1 d . . . . .
H42 H 0.084694 0.146456 -0.054030 0.047 Uiso 1 1 calc R U . . .
C43 C 0.11580(10) -0.1523(2) 0.2979(2) 0.0526(9) Uani 1 1 d . . . . .
H43 H 0.105736 -0.203700 0.264065 0.063 Uiso 1 1 calc R U . . .
C44 C 0.13165(7) 0.0141(2) 0.31976(17) 0.0375(7) Uani 1 1 d . . . . .
C45 C 0.14361(9) -0.0964(2) 0.42505(19) 0.0516(9) Uani 1 1 d . . . . .
H45 H 0.152633 -0.109490 0.478405 0.062 Uiso 1 1 calc R U . . .
C46 C 0.12923(9) -0.1699(2) 0.3754(2) 0.0483(8) Uani 1 1 d . . . . .
H46 H 0.128525 -0.233674 0.394645 0.058 Uiso 1 1 calc R U . . .
C47 C 0.14507(9) -0.0030(2) 0.39781(18) 0.0485(8) Uani 1 1 d . . . . .
H47 H 0.155065 0.048138 0.431977 0.058 Uiso 1 1 calc R U . . .
C48 C 0.11696(8) -0.0592(2) 0.26902(19) 0.0485(8) Uani 1 1 d . . . . .
H48 H 0.107848 -0.046358 0.215648 0.058 Uiso 1 1 calc R U . . .
C49 C 0.2009(3) 0.2743(11) 0.4224(7) 0.118(2) Uani 0.510(9) 1 d D U P A 1
H49A H 0.201364 0.328386 0.456873 0.176 Uiso 0.510(9) 1 calc R U P A 1
H49B H 0.212478 0.219244 0.452293 0.176 Uiso 0.510(9) 1 calc R U P A 1
H49C H 0.180290 0.253790 0.394445 0.176 Uiso 0.510(9) 1 calc R U P A 1
C50 C 0.2348(3) 0.2141(11) 0.3241(7) 0.118(2) Uani 0.510(9) 1 d D U P A 1
H50A H 0.220749 0.159368 0.308920 0.176 Uiso 0.510(9) 1 calc R U P A 1
H50B H 0.252762 0.194310 0.367505 0.176 Uiso 0.510(9) 1 calc R U P A 1
H50C H 0.240270 0.232878 0.280949 0.176 Uiso 0.510(9) 1 calc R U P A 1
C51 C 0.2461(3) 0.3964(11) 0.4244(7) 0.118(2) Uani 0.510(9) 1 d D U P A 1
H51A H 0.260891 0.418539 0.404045 0.176 Uiso 0.510(9) 1 calc R U P A 1
H51B H 0.256077 0.359294 0.471669 0.176 Uiso 0.510(9) 1 calc R U P A 1
H51C H 0.236055 0.453292 0.435375 0.176 Uiso 0.510(9) 1 calc R U P A 1
C52 C 0.17351(7) 0.5233(2) 0.15207(19) 0.0448(8) Uani 1 1 d . . . . .
H52A H 0.166157 0.471886 0.113212 0.067 Uiso 1 1 calc R U . . .
H52B H 0.179803 0.579878 0.130035 0.067 Uiso 1 1 calc R U . . .
H52C H 0.157593 0.542887 0.169216 0.067 Uiso 1 1 calc R U . . .
C53 C 0.22099(9) 0.5844(3) 0.2996(2) 0.0693(12) Uani 1 1 d . . . . .
H53A H 0.206324 0.605872 0.320598 0.104 Uiso 1 1 calc R U . . .
H53B H 0.224886 0.637616 0.269901 0.104 Uiso 1 1 calc R U . . .
H53C H 0.239562 0.566372 0.341722 0.104 Uiso 1 1 calc R U . . .
C54 C 0.23557(9) 0.4425(4) 0.1979(3) 0.0766(13) Uani 1 1 d . . . . .
H54A H 0.254496 0.431040 0.240881 0.115 Uiso 1 1 calc R U . . .
H54B H 0.237962 0.496115 0.166274 0.115 Uiso 1 1 calc R U . . .
H54C H 0.229611 0.382998 0.166892 0.115 Uiso 1 1 calc R U . . .
C49A C 0.1977(3) 0.2239(10) 0.3842(8) 0.118(2) Uani 0.490(9) 1 d D U P A 2
H49D H 0.177980 0.249195 0.377877 0.176 Uiso 0.490(9) 1 calc R U P A 2
H49E H 0.208951 0.209186 0.438417 0.176 Uiso 0.490(9) 1 calc R U P A 2
H49F H 0.195422 0.164193 0.353839 0.176 Uiso 0.490(9) 1 calc R U P A 2
C50A C 0.2491(3) 0.2617(13) 0.3322(7) 0.118(2) Uani 0.490(9) 1 d D U P A 2
H50D H 0.243333 0.253521 0.276820 0.176 Uiso 0.490(9) 1 calc R U P A 2
H50E H 0.254049 0.197842 0.357397 0.176 Uiso 0.490(9) 1 calc R U P A 2
H50F H 0.266466 0.304876 0.352065 0.176 Uiso 0.490(9) 1 calc R U P A 2
C51A C 0.2341(3) 0.4001(11) 0.4352(7) 0.118(2) Uani 0.490(9) 1 d D U P A 2
H51D H 0.254481 0.417630 0.441120 0.176 Uiso 0.490(9) 1 calc R U P A 2
H51E H 0.234518 0.367221 0.481818 0.176 Uiso 0.490(9) 1 calc R U P A 2
H51F H 0.221958 0.459377 0.426700 0.176 Uiso 0.490(9) 1 calc R U P A 2


_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 N1 2.619(2) . ?
La1 N2 2.369(3) . ?
La1 C1 2.863(3) . ?
La1 C2 2.933(2) . ?
La1 C3 2.938(2) . ?
La1 C4 2.894(2) . ?
La1 C5 2.863(2) . ?
La1 C10 2.859(2) . ?
La1 C11 2.849(2) . ?
La1 C12 2.852(3) . ?
La1 C13 2.909(2) . ?
La1 C14 2.897(3) . ?
P2 C11 1.808(3) . ?
P2 C19 1.841(3) . ?
P2 C25 1.840(3) . ?
P1 C3 1.809(3) . ?
P1 C32 1.843(3) . ?
P1 C37 1.842(3) . ?
Si1 N2 1.722(3) . ?
Si1 C49 1.896(12) . ?
Si1 C50 1.794(10) . ?
Si1 C51 1.884(11) . ?
Si1 C49A 1.836(13) . ?
Si1 C50A 1.845(11) . ?
Si1 C51A 1.867(11) . ?
Si2 N2 1.712(3) . ?
Si2 C52 1.878(4) . ?
Si2 C53 1.876(4) . ?
Si2 C54 1.880(4) . ?
N1 C55 1.141(4) . ?
C55 C44 1.446(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(4) . ?
C1 C5 1.424(4) . ?
C2 H55 0.9500 . ?
C2 C3 1.414(3) . ?
C3 C4 1.442(3) . ?
C4 C5 1.438(4) . ?
C4 C6 1.423(4) . ?
C5 C7 1.418(4) . ?
C6 H6 0.9500 . ?
C6 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C7 C9 1.364(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.416(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.423(4) . ?
C10 C12 1.390(4) . ?
C11 C13 1.447(4) . ?
C12 H12 0.9500 . ?
C12 C14 1.426(4) . ?
C13 C14 1.428(4) . ?
C13 C16 1.413(4) . ?
C14 C18 1.415(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(4) . ?
C15 C17 1.410(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.365(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(4) . ?
C19 C22 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9500 . ?
C21 C23 1.371(5) . ?
C22 H22 0.9500 . ?
C22 C24 1.392(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(4) . ?
C25 C28 1.397(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C28 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.393(4) . ?
C31 C33 1.388(4) . ?
C32 C34 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C36 1.374(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(4) . ?
C37 C42 1.379(4) . ?
C38 H38 0.9500 . ?
C38 C40 1.385(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.368(6) . ?
C39 C41 1.368(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.394(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C46 1.378(5) . ?
C43 C48 1.395(4) . ?
C44 C47 1.386(4) . ?
C44 C48 1.383(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(5) . ?
C45 C47 1.389(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 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 La1 C1 115.46(8) . . ?
N1 La1 C2 96.33(8) . . ?
N1 La1 C3 70.03(8) . . ?
N1 La1 C4 71.85(7) . . ?
N1 La1 C5 99.91(7) . . ?
N1 La1 C10 90.16(8) . . ?
N1 La1 C11 116.18(8) . . ?
N1 La1 C12 68.86(8) . . ?
N1 La1 C13 109.25(8) . . ?
N1 La1 C14 80.86(8) . . ?
N2 La1 N1 99.96(10) . . ?
N2 La1 C1 115.21(8) . . ?
N2 La1 C2 141.84(8) . . ?
N2 La1 C3 136.43(8) . . ?
N2 La1 C4 107.88(8) . . ?
N2 La1 C5 96.68(8) . . ?
N2 La1 C10 138.58(9) . . ?
N2 La1 C11 116.85(9) . . ?
N2 La1 C12 122.14(9) . . ?
N2 La1 C13 92.27(9) . . ?
N2 La1 C14 95.12(9) . . ?
C1 La1 C2 27.81(7) . . ?
C1 La1 C3 46.84(7) . . ?
C1 La1 C4 47.19(7) . . ?
C1 La1 C13 120.62(7) . . ?
C1 La1 C14 140.53(8) . . ?
C2 La1 C3 27.88(7) . . ?
C4 La1 C2 46.15(7) . . ?
C4 La1 C3 28.62(7) . . ?
C4 La1 C13 159.46(7) . . ?
C4 La1 C14 146.70(7) . . ?
C5 La1 C1 28.81(7) . . ?
C5 La1 C2 46.33(7) . . ?
C5 La1 C3 47.34(7) . . ?
C5 La1 C4 28.91(7) . . ?
C5 La1 C13 147.47(7) . . ?
C5 La1 C14 167.85(8) . . ?
C10 La1 C1 95.48(8) . . ?
C10 La1 C2 75.10(7) . . ?
C10 La1 C3 84.81(7) . . ?
C10 La1 C4 113.43(7) . . ?
C10 La1 C5 121.16(7) . . ?
C10 La1 C13 46.85(7) . . ?
C10 La1 C14 46.71(8) . . ?
C11 La1 C1 94.32(7) . . ?
C11 La1 C2 85.40(7) . . ?
C11 La1 C3 105.00(7) . . ?
C11 La1 C4 131.16(7) . . ?
C11 La1 C5 123.06(7) . . ?
C11 La1 C10 28.86(7) . . ?
C11 La1 C12 47.67(7) . . ?
C11 La1 C13 29.08(7) . . ?
C11 La1 C14 47.72(7) . . ?
C12 La1 C1 120.75(8) . . ?
C12 La1 C2 95.91(8) . . ?
C12 La1 C3 94.50(8) . . ?
C12 La1 C4 119.90(7) . . ?
C12 La1 C5 140.54(8) . . ?
C12 La1 C10 28.17(8) . . ?
C12 La1 C13 47.11(8) . . ?
C12 La1 C14 28.71(8) . . ?
C13 La1 C2 114.45(7) . . ?
C13 La1 C3 131.28(7) . . ?
C14 La1 C2 121.53(8) . . ?
C14 La1 C3 123.17(8) . . ?
C14 La1 C13 28.48(7) . . ?
C11 P2 C19 102.14(12) . . ?
C11 P2 C25 104.66(12) . . ?
C25 P2 C19 100.30(12) . . ?
C3 P1 C32 104.88(12) . . ?
C3 P1 C37 102.75(12) . . ?
C37 P1 C32 99.97(12) . . ?
N2 Si1 C49 114.3(3) . . ?
N2 Si1 C50 112.9(4) . . ?
N2 Si1 C51 113.3(5) . . ?
N2 Si1 C49A 110.7(4) . . ?
N2 Si1 C50A 112.5(4) . . ?
N2 Si1 C51A 109.8(4) . . ?
C50 Si1 C49 109.6(7) . . ?
C50 Si1 C51 112.1(6) . . ?
C51 Si1 C49 93.0(7) . . ?
C49A Si1 C50A 111.7(7) . . ?
C49A Si1 C51A 104.4(7) . . ?
C50A Si1 C51A 107.3(6) . . ?
N2 Si2 La1 40.73(9) . . ?
N2 Si2 C52 107.63(13) . . ?
N2 Si2 C53 116.59(17) . . ?
N2 Si2 C54 114.54(19) . . ?
C52 Si2 La1 66.91(10) . . ?
C52 Si2 C54 106.3(2) . . ?
C53 Si2 La1 128.40(13) . . ?
C53 Si2 C52 105.21(19) . . ?
C53 Si2 C54 105.72(18) . . ?
C54 Si2 La1 125.71(14) . . ?
C55 N1 La1 170.7(2) . . ?
N1 C55 C44 178.0(4) . . ?
Si1 N2 La1 128.14(16) . . ?
Si2 N2 La1 111.13(13) . . ?
Si2 N2 Si1 120.68(16) . . ?
La1 C1 H1 112.1 . . ?
C2 C1 La1 78.87(14) . . ?
C2 C1 H1 126.0 . . ?
C2 C1 C5 108.0(2) . . ?
C5 C1 La1 75.59(14) . . ?
C5 C1 H1 126.0 . . ?
La1 C2 H55 117.4 . . ?
C1 C2 La1 73.32(14) . . ?
C1 C2 H55 124.8 . . ?
C1 C2 C3 110.4(2) . . ?
C3 C2 La1 76.24(14) . . ?
C3 C2 H55 124.8 . . ?
P1 C3 La1 126.73(12) . . ?
C2 C3 La1 75.88(14) . . ?
C2 C3 P1 130.32(19) . . ?
C2 C3 C4 106.2(2) . . ?
C4 C3 La1 74.01(13) . . ?
C4 C3 P1 121.82(18) . . ?
C3 C4 La1 77.37(14) . . ?
C5 C4 La1 74.36(13) . . ?
C5 C4 C3 108.0(2) . . ?
C6 C4 La1 113.88(16) . . ?
C6 C4 C3 132.6(2) . . ?
C6 C4 C5 119.4(2) . . ?
C1 C5 La1 75.60(14) . . ?
C1 C5 C4 107.3(2) . . ?
C4 C5 La1 76.73(13) . . ?
C7 C5 La1 112.91(16) . . ?
C7 C5 C1 133.2(2) . . ?
C7 C5 C4 119.5(2) . . ?
C4 C6 H6 120.5 . . ?
C8 C6 C4 119.1(3) . . ?
C8 C6 H6 120.5 . . ?
C5 C7 H7 120.2 . . ?
C9 C7 C5 119.6(3) . . ?
C9 C7 H7 120.2 . . ?
C6 C8 H8 119.2 . . ?
C6 C8 C9 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C9 C8 120.9(3) . . ?
C7 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
La1 C10 H10 116.1 . . ?
C11 C10 La1 75.16(14) . . ?
C11 C10 H10 125.0 . . ?
C12 C10 La1 75.63(15) . . ?
C12 C10 H10 125.0 . . ?
C12 C10 C11 110.0(2) . . ?
P2 C11 La1 124.62(12) . . ?
C10 C11 La1 75.97(14) . . ?
C10 C11 P2 131.0(2) . . ?
C10 C11 C13 106.1(2) . . ?
C13 C11 La1 77.75(14) . . ?
C13 C11 P2 120.87(19) . . ?
La1 C12 H12 112.9 . . ?
C10 C12 La1 76.20(15) . . ?
C10 C12 H12 125.9 . . ?
C10 C12 C14 108.3(2) . . ?
C14 C12 La1 77.39(15) . . ?
C14 C12 H12 125.9 . . ?
C11 C13 La1 73.17(13) . . ?
C14 C13 La1 75.30(14) . . ?
C14 C13 C11 107.9(2) . . ?
C16 C13 La1 118.81(17) . . ?
C16 C13 C11 132.6(3) . . ?
C16 C13 C14 119.4(2) . . ?
C12 C14 La1 73.90(15) . . ?
C12 C14 C13 107.6(2) . . ?
C13 C14 La1 76.22(14) . . ?
C18 C14 La1 118.07(18) . . ?
C18 C14 C12 132.4(3) . . ?
C18 C14 C13 119.9(3) . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C17 121.1(3) . . ?
C17 C15 H15 119.4 . . ?
C13 C16 H16 120.4 . . ?
C15 C16 C13 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C15 C17 H17 119.3 . . ?
C18 C17 C15 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C14 C18 H18 120.5 . . ?
C17 C18 C14 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
C20 C19 P2 118.2(2) . . ?
C22 C19 P2 123.7(2) . . ?
C22 C19 C20 117.8(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.7 . . ?
C23 C21 C20 120.5(3) . . ?
C23 C21 H21 119.7 . . ?
C19 C22 H22 119.6 . . ?
C19 C22 C24 120.7(3) . . ?
C24 C22 H22 119.6 . . ?
C21 C23 H23 120.4 . . ?
C21 C23 C24 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C24 H24 119.6 . . ?
C23 C24 C22 120.7(3) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 P2 124.4(2) . . ?
C26 C25 C28 118.3(3) . . ?
C28 C25 P2 117.3(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.0 . . ?
C29 C27 C26 120.1(3) . . ?
C29 C27 H27 120.0 . . ?
C25 C28 H28 119.7 . . ?
C30 C28 C25 120.6(3) . . ?
C30 C28 H28 119.7 . . ?
C27 C29 H29 120.1 . . ?
C30 C29 C27 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C30 H30 119.8 . . ?
C29 C30 C28 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C32 C31 H31 119.7 . . ?
C33 C31 H31 119.7 . . ?
C33 C31 C32 120.7(3) . . ?
C31 C32 P1 123.9(2) . . ?
C34 C32 P1 117.9(2) . . ?
C34 C32 C31 118.2(3) . . ?
C31 C33 H33 119.9 . . ?
C36 C33 C31 120.2(3) . . ?
C36 C33 H33 119.9 . . ?
C32 C34 H34 119.6 . . ?
C35 C34 C32 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C33 C36 C35 120.1(3) . . ?
C33 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P1 117.3(2) . . ?
C42 C37 P1 123.9(2) . . ?
C42 C37 C38 118.6(3) . . ?
C37 C38 H38 119.6 . . ?
C40 C38 C37 120.8(3) . . ?
C40 C38 H38 119.6 . . ?
C40 C39 H39 119.7 . . ?
C40 C39 C41 120.7(3) . . ?
C41 C39 H39 119.7 . . ?
C38 C40 H40 120.2 . . ?
C39 C40 C38 119.6(3) . . ?
C39 C40 H40 120.2 . . ?
C39 C41 H41 120.0 . . ?
C39 C41 C42 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.3(3) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C46 C43 H43 120.0 . . ?
C46 C43 C48 120.0(3) . . ?
C48 C43 H43 120.0 . . ?
C47 C44 C55 118.7(3) . . ?
C48 C44 C55 119.6(3) . . ?
C48 C44 C47 121.7(3) . . ?
C46 C45 H45 119.8 . . ?
C46 C45 C47 120.4(3) . . ?
C47 C45 H45 119.8 . . ?
C43 C46 H46 119.6 . . ?
C45 C46 C43 120.7(3) . . ?
C45 C46 H46 119.6 . . ?
C44 C47 C45 118.6(3) . . ?
C44 C47 H47 120.7 . . ?
C45 C47 H47 120.7 . . ?
C43 C48 H48 120.7 . . ?
C44 C48 C43 118.6(3) . . ?
C44 C48 H48 120.7 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si1 C49A H49D 109.5 . . ?
Si1 C49A H49E 109.5 . . ?
Si1 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
Si1 C50A H50D 109.5 . . ?
Si1 C50A H50E 109.5 . . ?
Si1 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
Si1 C51A H51D 109.5 . . ?
Si1 C51A H51E 109.5 . . ?
Si1 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 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
La1 Si2 N2 Si1 177.6(3) . . . . ?
La1 C1 C2 C3 -67.88(18) . . . . ?
La1 C1 C5 C4 70.85(16) . . . . ?
La1 C1 C5 C7 -108.1(3) . . . . ?
La1 C2 C3 P1 126.5(2) . . . . ?
La1 C2 C3 C4 -68.36(16) . . . . ?
La1 C3 C4 C5 -68.69(16) . . . . ?
La1 C3 C4 C6 110.9(3) . . . . ?
La1 C4 C5 C1 -70.07(17) . . . . ?
La1 C4 C5 C7 109.0(2) . . . . ?
La1 C4 C6 C8 -85.2(3) . . . . ?
La1 C5 C7 C9 87.6(3) . . . . ?
La1 C10 C11 P2 124.0(2) . . . . ?
La1 C10 C11 C13 -72.56(16) . . . . ?
La1 C10 C12 C14 71.46(18) . . . . ?
La1 C11 C13 C14 -67.89(17) . . . . ?
La1 C11 C13 C16 113.9(3) . . . . ?
La1 C12 C14 C13 69.43(17) . . . . ?
La1 C12 C14 C18 -113.6(3) . . . . ?
La1 C13 C14 C12 -67.85(18) . . . . ?
La1 C13 C14 C18 114.7(2) . . . . ?
La1 C13 C16 C15 -89.1(3) . . . . ?
La1 C14 C18 C17 90.6(3) . . . . ?
P2 C11 C13 La1 -123.20(18) . . . . ?
P2 C11 C13 C14 168.91(18) . . . . ?
P2 C11 C13 C16 -9.3(4) . . . . ?
P2 C19 C20 C21 -175.6(2) . . . . ?
P2 C19 C22 C24 173.6(3) . . . . ?
P2 C25 C26 C27 178.5(2) . . . . ?
P2 C25 C28 C30 -178.1(2) . . . . ?
P1 C3 C4 La1 -123.66(18) . . . . ?
P1 C3 C4 C5 167.65(17) . . . . ?
P1 C3 C4 C6 -12.7(4) . . . . ?
P1 C32 C34 C35 178.2(2) . . . . ?
P1 C37 C38 C40 -175.9(2) . . . . ?
P1 C37 C42 C41 174.8(2) . . . . ?
C55 C44 C47 C45 -179.0(3) . . . . ?
C55 C44 C48 C43 179.0(3) . . . . ?
C1 C2 C3 La1 66.01(18) . . . . ?
C1 C2 C3 P1 -167.5(2) . . . . ?
C1 C2 C3 C4 -2.3(3) . . . . ?
C1 C5 C7 C9 179.1(3) . . . . ?
C2 C1 C5 La1 -72.95(17) . . . . ?
C2 C1 C5 C4 -2.1(3) . . . . ?
C2 C1 C5 C7 179.0(3) . . . . ?
C2 C3 C4 La1 69.67(17) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C6 -179.4(3) . . . . ?
C3 P1 C32 C31 67.6(2) . . . . ?
C3 P1 C32 C34 -113.2(2) . . . . ?
C3 P1 C37 C38 -173.1(2) . . . . ?
C3 P1 C37 C42 11.6(3) . . . . ?
C3 C4 C5 La1 70.74(17) . . . . ?
C3 C4 C5 C1 0.7(3) . . . . ?
C3 C4 C5 C7 179.8(2) . . . . ?
C3 C4 C6 C8 -180.0(3) . . . . ?
C4 C5 C7 C9 0.3(4) . . . . ?
C4 C6 C8 C9 0.2(4) . . . . ?
C5 C1 C2 La1 70.69(17) . . . . ?
C5 C1 C2 C3 2.8(3) . . . . ?
C5 C4 C6 C8 -0.4(4) . . . . ?
C5 C7 C9 C8 -0.4(4) . . . . ?
C6 C4 C5 La1 -109.0(2) . . . . ?
C6 C4 C5 C1 -179.0(2) . . . . ?
C6 C4 C5 C7 0.1(3) . . . . ?
C6 C8 C9 C7 0.2(5) . . . . ?
C10 C11 C13 La1 71.29(16) . . . . ?
C10 C11 C13 C14 3.4(3) . . . . ?
C10 C11 C13 C16 -174.8(3) . . . . ?
C10 C12 C14 La1 -70.65(18) . . . . ?
C10 C12 C14 C13 -1.2(3) . . . . ?
C10 C12 C14 C18 175.8(3) . . . . ?
C11 P2 C19 C20 -172.6(2) . . . . ?
C11 P2 C19 C22 13.8(3) . . . . ?
C11 P2 C25 C26 62.4(2) . . . . ?
C11 P2 C25 C28 -119.6(2) . . . . ?
C11 C10 C12 La1 -68.01(18) . . . . ?
C11 C10 C12 C14 3.5(3) . . . . ?
C11 C13 C14 La1 66.46(17) . . . . ?
C11 C13 C14 C12 -1.4(3) . . . . ?
C11 C13 C14 C18 -178.8(2) . . . . ?
C11 C13 C16 C15 177.6(3) . . . . ?
C12 C10 C11 La1 68.31(18) . . . . ?
C12 C10 C11 P2 -167.7(2) . . . . ?
C12 C10 C11 C13 -4.2(3) . . . . ?
C12 C14 C18 C17 -175.8(3) . . . . ?
C13 C14 C18 C17 0.9(4) . . . . ?
C14 C13 C16 C15 -0.4(4) . . . . ?
C15 C17 C18 C14 -0.6(4) . . . . ?
C16 C13 C14 La1 -115.1(2) . . . . ?
C16 C13 C14 C12 177.1(2) . . . . ?
C16 C13 C14 C18 -0.4(4) . . . . ?
C16 C15 C17 C18 -0.2(5) . . . . ?
C17 C15 C16 C13 0.7(4) . . . . ?
C19 P2 C11 La1 173.97(13) . . . . ?
C19 P2 C11 C10 71.9(3) . . . . ?
C19 P2 C11 C13 -89.6(2) . . . . ?
C19 P2 C25 C26 -43.1(2) . . . . ?
C19 P2 C25 C28 134.9(2) . . . . ?
C19 C20 C21 C23 1.8(5) . . . . ?
C19 C22 C24 C23 1.4(6) . . . . ?
C20 C19 C22 C24 0.0(5) . . . . ?
C20 C21 C23 C24 -0.4(5) . . . . ?
C21 C23 C24 C22 -1.2(6) . . . . ?
C22 C19 C20 C21 -1.6(5) . . . . ?
C25 P2 C11 La1 69.78(16) . . . . ?
C25 P2 C11 C10 -32.3(3) . . . . ?
C25 P2 C11 C13 166.2(2) . . . . ?
C25 P2 C19 C20 -65.1(2) . . . . ?
C25 P2 C19 C22 121.4(3) . . . . ?
C25 C26 C27 C29 -1.3(4) . . . . ?
C25 C28 C30 C29 0.3(5) . . . . ?
C26 C25 C28 C30 0.0(4) . . . . ?
C26 C27 C29 C30 1.6(5) . . . . ?
C27 C29 C30 C28 -1.0(5) . . . . ?
C28 C25 C26 C27 0.6(4) . . . . ?
C31 C32 C34 C35 -2.6(4) . . . . ?
C31 C33 C36 C35 -1.1(4) . . . . ?
C32 P1 C3 La1 63.12(16) . . . . ?
C32 P1 C3 C2 -40.4(3) . . . . ?
C32 P1 C3 C4 156.5(2) . . . . ?
C32 P1 C37 C38 -65.3(2) . . . . ?
C32 P1 C37 C42 119.5(3) . . . . ?
C32 C31 C33 C36 -0.3(4) . . . . ?
C32 C34 C35 C36 1.3(5) . . . . ?
C33 C31 C32 P1 -178.7(2) . . . . ?
C33 C31 C32 C34 2.1(4) . . . . ?
C34 C35 C36 C33 0.6(5) . . . . ?
C37 P1 C3 La1 167.22(13) . . . . ?
C37 P1 C3 C2 63.7(3) . . . . ?
C37 P1 C3 C4 -99.4(2) . . . . ?
C37 P1 C32 C31 -38.6(3) . . . . ?
C37 P1 C32 C34 140.6(2) . . . . ?
C37 C38 C40 C39 0.8(5) . . . . ?
C38 C37 C42 C41 -0.4(4) . . . . ?
C39 C41 C42 C37 0.8(5) . . . . ?
C40 C39 C41 C42 -0.4(6) . . . . ?
C41 C39 C40 C38 -0.4(6) . . . . ?
C42 C37 C38 C40 -0.4(4) . . . . ?
C46 C43 C48 C44 -0.3(6) . . . . ?
C46 C45 C47 C44 0.2(6) . . . . ?
C47 C44 C48 C43 0.0(5) . . . . ?
C47 C45 C46 C43 -0.5(6) . . . . ?
C48 C43 C46 C45 0.6(6) . . . . ?
C48 C44 C47 C45 0.1(5) . . . . ?
C49 Si1 N2 La1 -39.2(6) . . . . ?
C49 Si1 N2 Si2 143.7(6) . . . . ?
C50 Si1 N2 La1 87.1(7) . . . . ?
C50 Si1 N2 Si2 -90.1(7) . . . . ?
C51 Si1 N2 La1 -144.1(6) . . . . ?
C51 Si1 N2 Si2 38.8(6) . . . . ?
C52 Si2 N2 La1 1.06(18) . . . . ?
C52 Si2 N2 Si1 178.68(17) . . . . ?
C53 Si2 N2 La1 118.90(19) . . . . ?
C53 Si2 N2 Si1 -63.5(3) . . . . ?
C54 Si2 N2 La1 -116.95(19) . . . . ?
C54 Si2 N2 Si1 60.7(3) . . . . ?
C49A Si1 N2 La1 -6.9(6) . . . . ?
C49A Si1 N2 Si2 175.9(5) . . . . ?
C50A Si1 N2 La1 118.8(7) . . . . ?
C50A Si1 N2 Si2 -58.4(7) . . . . ?
C51A Si1 N2 La1 -121.7(6) . . . . ?
C51A Si1 N2 Si2 61.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT602_2_1385j             
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: SQUEEZE was used to treat a disordered toluene molecule.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_3-Sm_rf2318a_0m
_database_code_depnum_ccdc_archive 'CCDC 2110760'
loop_
_audit_author_name
_audit_author_address
'Roland Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H64 N7 P2 Si2 Sm, 1[C7H8]'
_chemical_formula_sum            'C69 H72 N7 P2 Si2 Sm'
_chemical_formula_weight         1267.80
_chemical_melting_point          ?
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'
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6691(13)
_cell_length_b                   13.4210(13)
_cell_length_c                   21.6089(17)
_cell_angle_alpha                100.322(5)
_cell_angle_beta                 97.953(5)
_cell_angle_gamma                115.115(5)
_cell_volume                     3176.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1341 before and 0.0916 after correction.
The Ratio of minimum to maximum transmission is 0.5435.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1310
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55667
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.738
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.89
_diffrn_source_power             0.0445
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9787
_reflns_number_total             12050
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         12050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+9.2035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C50(H50A,H50B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C7(H7), C9(H9), C8(H8), C11(H11), C12(H12), C15(H15),
 C14(H14), C13(H13), C18(H18), C17(H17), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
  C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56)
2.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.26178(2) 0.51691(2) 0.76190(2) 0.01777(8) Uani 1 1 d . . . . .
C1 C 0.0453(3) 0.5208(4) 0.7044(2) 0.0190(9) Uani 1 1 d . . . . .
H1 H -0.0283 0.4629 0.7078 0.023 Uiso 1 1 calc R U . . .
P1 P 0.33622(9) 0.62262(9) 0.63697(5) 0.0163(2) Uani 1 1 d . . . . .
Si1 Si 0.46845(12) 0.71868(12) 0.90522(6) 0.0276(3) Uani 1 1 d . . . . .
N1 N 0.3275(3) 0.6059(3) 0.86943(17) 0.0231(8) Uani 1 1 d . . . . .
P2 P 0.11450(9) 0.19438(9) 0.64614(5) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.1053(3) 0.5109(4) 0.6564(2) 0.0177(9) Uani 1 1 d . . . . .
H2 H 0.0690 0.4493 0.6148 0.021 Uiso 1 1 calc R U . . .
N2 N 0.3979(3) 0.5740(3) 0.68731(16) 0.0177(8) Uani 1 1 d . . . . .
Si2 Si 0.22637(12) 0.53305(12) 0.91027(6) 0.0289(3) Uani 1 1 d . . . . .
N6 N 0.2786(3) 0.2938(3) 0.74793(17) 0.0206(8) Uani 1 1 d . . . . .
C6 C 0.0909(4) 0.6880(4) 0.8035(2) 0.0233(10) Uani 1 1 d . . . . .
H6 H 0.0198 0.6499 0.8175 0.028 Uiso 1 1 calc R U . . .
N5 N 0.1896(3) 0.3065(3) 0.71108(16) 0.0189(8) Uani 1 1 d . . . . .
C5 C 0.1125(4) 0.6324(4) 0.7481(2) 0.0194(9) Uani 1 1 d . . . . .
N4 N 0.5447(3) 0.5382(3) 0.72208(18) 0.0240(9) Uani 1 1 d . . . . .
C4 C 0.2196(4) 0.6931(4) 0.72620(19) 0.0165(9) Uani 1 1 d . . . . .
N3 N 0.5095(3) 0.5806(3) 0.68253(17) 0.0213(8) Uani 1 1 d . . . . .
C3 C 0.2137(3) 0.6153(4) 0.6684(2) 0.0186(9) Uani 1 1 d . . . . .
N7 N 0.3463(3) 0.3869(3) 0.79087(16) 0.0182(8) Uani 1 1 d . . . . .
C7 C 0.1737(4) 0.7974(4) 0.8368(2) 0.0237(10) Uani 1 1 d . . . . .
H7 H 0.1604 0.8345 0.8744 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3015(4) 0.8060(4) 0.7616(2) 0.0211(10) Uani 1 1 d . . . . .
H9 H 0.3721 0.8475 0.7481 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2781(4) 0.8555(4) 0.8158(2) 0.0228(10) Uani 1 1 d . . . . .
H8 H 0.3340 0.9312 0.8399 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4340(3) 0.7657(3) 0.6333(2) 0.0172(9) Uani 1 1 d . . . . .
C11 C 0.5529(4) 0.8286(4) 0.6706(2) 0.0230(10) Uani 1 1 d . . . . .
H11 H 0.5849 0.7980 0.7001 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6229(4) 0.9365(4) 0.6636(2) 0.0276(11) Uani 1 1 d . . . . .
H12 H 0.7032 0.9800 0.6888 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3888(4) 0.8132(4) 0.5916(2) 0.0238(10) Uani 1 1 d . . . . .
H15 H 0.3080 0.7714 0.5669 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4603(4) 0.9213(4) 0.5857(2) 0.0268(11) Uani 1 1 d . . . . .
H14 H 0.4283 0.9538 0.5575 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5779(4) 0.9814(4) 0.6210(2) 0.0262(11) Uani 1 1 d . . . . .
H13 H 0.6281 1.0541 0.6158 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2808(4) 0.5365(3) 0.55388(19) 0.0180(9) Uani 1 1 d . . . . .
C18 C 0.1351(4) 0.4573(4) 0.4519(2) 0.0263(11) Uani 1 1 d . . . . .
H18 H 0.0627 0.4473 0.4258 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1744(4) 0.5205(4) 0.5162(2) 0.0218(10) Uani 1 1 d . . . . .
H17 H 0.1282 0.5529 0.5344 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2013(4) 0.4089(4) 0.4259(2) 0.0320(12) Uani 1 1 d . . . . .
H19 H 0.1734 0.3646 0.3820 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3070(5) 0.4238(5) 0.4625(2) 0.0412(14) Uani 1 1 d . . . . .
H20 H 0.3522 0.3906 0.4441 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3477(4) 0.4880(4) 0.5270(2) 0.0323(12) Uani 1 1 d . . . . .
H21 H 0.4208 0.4987 0.5526 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6651(4) 0.5493(5) 0.7186(2) 0.0314(12) Uani 1 1 d . . . . .
H22A H 0.7008 0.6027 0.6924 0.038 Uiso 1 1 calc R U . . .
H22B H 0.6578 0.4741 0.6975 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7450(4) 0.5934(4) 0.7860(2) 0.0252(11) Uani 1 1 d . . . . .
C24 C 0.7984(4) 0.7088(5) 0.8176(3) 0.0342(12) Uani 1 1 d . . . . .
H24 H 0.7869 0.7605 0.7961 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8688(4) 0.7491(6) 0.8806(3) 0.0470(16) Uani 1 1 d . . . . .
H25 H 0.9050 0.8281 0.9022 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8856(5) 0.6742(7) 0.9116(3) 0.0516(18) Uani 1 1 d . . . . .
H26 H 0.9335 0.7018 0.9547 0.062 Uiso 1 1 calc R U . . .
C27 C 0.8340(4) 0.5597(6) 0.8809(3) 0.0482(17) Uani 1 1 d . . . . .
H27 H 0.8466 0.5087 0.9026 0.058 Uiso 1 1 calc R U . . .
C28 C 0.7636(4) 0.5189(5) 0.8180(3) 0.0359(13) Uani 1 1 d . . . . .
H28 H 0.7278 0.4398 0.7968 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0024(3) 0.2127(3) 0.6029(2) 0.0183(9) Uani 1 1 d . . . . .
C30 C -0.0069(4) 0.2276(4) 0.5394(2) 0.0221(10) Uani 1 1 d . . . . .
H30 H 0.0438 0.2214 0.5120 0.027 Uiso 1 1 calc R U . . .
C31 C -0.1004(4) 0.2522(4) 0.5232(2) 0.0219(10) Uani 1 1 d . . . . .
H31 H -0.1249 0.2653 0.4832 0.026 Uiso 1 1 calc R U . . .
C32 C -0.1545(3) 0.2549(3) 0.5775(2) 0.0194(9) Uani 1 1 d . . . . .
C33 C -0.0902(3) 0.2300(3) 0.6274(2) 0.0176(9) Uani 1 1 d . . . . .
C34 C -0.1216(4) 0.2305(3) 0.6878(2) 0.0204(10) Uani 1 1 d . . . . .
H34 H -0.0805 0.2128 0.7208 0.024 Uiso 1 1 calc R U . . .
C35 C -0.2126(3) 0.2569(4) 0.6979(2) 0.0221(10) Uani 1 1 d . . . . .
H35 H -0.2328 0.2591 0.7387 0.027 Uiso 1 1 calc R U . . .
C36 C -0.2760(4) 0.2809(4) 0.6492(2) 0.0223(10) Uani 1 1 d . . . . .
H36 H -0.3389 0.2983 0.6573 0.027 Uiso 1 1 calc R U . . .
C37 C -0.2484(3) 0.2794(3) 0.5895(2) 0.0209(10) Uani 1 1 d . . . . .
H37 H -0.2926 0.2950 0.5567 0.025 Uiso 1 1 calc R U . . .
C38 C 0.0586(4) 0.0615(4) 0.6692(2) 0.0198(9) Uani 1 1 d . . . . .
C39 C 0.1366(4) 0.0250(4) 0.6970(2) 0.0309(11) Uani 1 1 d . . . . .
H39 H 0.2209 0.0708 0.7047 0.037 Uiso 1 1 calc R U . . .
C40 C 0.0921(4) -0.0783(4) 0.7136(2) 0.0357(12) Uani 1 1 d . . . . .
H40 H 0.1460 -0.1030 0.7322 0.043 Uiso 1 1 calc R U . . .
C41 C -0.0303(4) -0.1447(4) 0.7031(3) 0.0372(13) Uani 1 1 d . . . . .
H41 H -0.0603 -0.2142 0.7155 0.045 Uiso 1 1 calc R U . . .
C42 C -0.1085(4) -0.1109(4) 0.6749(3) 0.0370(13) Uani 1 1 d . . . . .
H42 H -0.1926 -0.1572 0.6674 0.044 Uiso 1 1 calc R U . . .
C43 C -0.0646(4) -0.0086(4) 0.6572(2) 0.0287(11) Uani 1 1 d . . . . .
H43 H -0.1192 0.0136 0.6367 0.034 Uiso 1 1 calc R U . . .
C44 C 0.2150(4) 0.1840(4) 0.5961(2) 0.0201(10) Uani 1 1 d . . . . .
C45 C 0.3255(4) 0.2786(4) 0.6039(2) 0.0243(10) Uani 1 1 d . . . . .
H45 H 0.3470 0.3485 0.6344 0.029 Uiso 1 1 calc R U . . .
C46 C 0.4040(4) 0.2700(4) 0.5668(2) 0.0295(11) Uani 1 1 d . . . . .
H46 H 0.4794 0.3341 0.5723 0.035 Uiso 1 1 calc R U . . .
C47 C 0.3728(4) 0.1681(4) 0.5218(2) 0.0325(12) Uani 1 1 d . . . . .
H47 H 0.4269 0.1626 0.4966 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2627(4) 0.0744(4) 0.5137(2) 0.0304(11) Uani 1 1 d . . . . .
H48 H 0.2407 0.0051 0.4824 0.036 Uiso 1 1 calc R U . . .
C49 C 0.1849(4) 0.0817(4) 0.5512(2) 0.0277(11) Uani 1 1 d . . . . .
H49 H 0.1106 0.0166 0.5463 0.033 Uiso 1 1 calc R U . . .
C50 C 0.4488(4) 0.3876(4) 0.8335(2) 0.0216(10) Uani 1 1 d . . . . .
H50A H 0.4362 0.3958 0.8779 0.026 Uiso 1 1 calc R U . . .
H50B H 0.5221 0.4568 0.8345 0.026 Uiso 1 1 calc R U . . .
C51 C 0.4737(3) 0.2866(4) 0.8171(2) 0.0188(9) Uani 1 1 d . . . . .
C52 C 0.4810(3) 0.2437(4) 0.7549(2) 0.0221(10) Uani 1 1 d . . . . .
H52 H 0.4658 0.2758 0.7211 0.027 Uiso 1 1 calc R U . . .
C53 C 0.5102(4) 0.1549(4) 0.7419(2) 0.0252(10) Uani 1 1 d . . . . .
H53 H 0.5131 0.1255 0.6991 0.030 Uiso 1 1 calc R U . . .
C54 C 0.5354(4) 0.1086(4) 0.7912(2) 0.0313(12) Uani 1 1 d . . . . .
H54 H 0.5571 0.0487 0.7826 0.038 Uiso 1 1 calc R U . . .
C55 C 0.5284(5) 0.1508(4) 0.8529(2) 0.0351(12) Uani 1 1 d . . . . .
H55 H 0.5458 0.1200 0.8870 0.042 Uiso 1 1 calc R U . . .
C56 C 0.4962(4) 0.2380(4) 0.8654(2) 0.0262(10) Uani 1 1 d . . . . .
H56 H 0.4896 0.2647 0.9078 0.031 Uiso 1 1 calc R U . . .
C57 C 0.5443(4) 0.7720(5) 0.8408(2) 0.0365(13) Uani 1 1 d . . . . .
H57A H 0.5451 0.7085 0.8106 0.055 Uiso 1 1 calc R U . . .
H57B H 0.6270 0.8310 0.8610 0.055 Uiso 1 1 calc R U . . .
H57C H 0.5005 0.8042 0.8172 0.055 Uiso 1 1 calc R U . . .
C58 C 0.4653(5) 0.8423(5) 0.9607(2) 0.0389(13) Uani 1 1 d . . . . .
H58A H 0.4117 0.8656 0.9372 0.058 Uiso 1 1 calc R U . . .
H58B H 0.5465 0.9064 0.9757 0.058 Uiso 1 1 calc R U . . .
H58C H 0.4361 0.8192 0.9980 0.058 Uiso 1 1 calc R U . . .
C59 C 0.5716(5) 0.6782(5) 0.9540(2) 0.0409(13) Uani 1 1 d . . . . .
H59A H 0.5890 0.6251 0.9249 0.061 Uiso 1 1 calc R U . . .
H59B H 0.5330 0.6415 0.9857 0.061 Uiso 1 1 calc R U . . .
H59C H 0.6468 0.7469 0.9767 0.061 Uiso 1 1 calc R U . . .
C60 C 0.1706(5) 0.6192(5) 0.9616(2) 0.0395(13) Uani 1 1 d . . . . .
H60A H 0.1421 0.6598 0.9356 0.059 Uiso 1 1 calc R U . . .
H60B H 0.2361 0.6746 0.9986 0.059 Uiso 1 1 calc R U . . .
H60C H 0.1044 0.5683 0.9773 0.059 Uiso 1 1 calc R U . . .
C61 C 0.2795(6) 0.4595(6) 0.9629(3) 0.0487(15) Uani 1 1 d . . . . .
H61A H 0.3127 0.4159 0.9383 0.073 Uiso 1 1 calc R U . . .
H61B H 0.2120 0.4076 0.9773 0.073 Uiso 1 1 calc R U . . .
H61C H 0.3418 0.5164 1.0007 0.073 Uiso 1 1 calc R U . . .
C62 C 0.0919(4) 0.4152(5) 0.8464(2) 0.0377(13) Uani 1 1 d . . . . .
H62A H 0.0546 0.4489 0.8197 0.057 Uiso 1 1 calc R U . . .
H62B H 0.0335 0.3678 0.8676 0.057 Uiso 1 1 calc R U . . .
H62C H 0.1180 0.3681 0.8190 0.057 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
Sm1 C1 2.875(4) . ?
Sm1 N1 2.268(4) . ?
Sm1 C2 2.771(4) . ?
Sm1 N2 2.500(3) . ?
Sm1 N5 2.537(4) . ?
Sm1 C5 2.927(4) . ?
Sm1 C4 2.843(4) . ?
Sm1 C3 2.738(4) . ?
Sm1 N7 2.525(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(6) . ?
C1 C5 1.431(6) . ?
P1 N2 1.635(4) . ?
P1 C3 1.751(4) . ?
P1 C10 1.814(4) . ?
P1 C16 1.809(4) . ?
Si1 N1 1.727(4) . ?
Si1 C57 1.875(5) . ?
Si1 C58 1.883(5) . ?
Si1 C59 1.882(5) . ?
N1 Si2 1.713(4) . ?
P2 N5 1.673(4) . ?
P2 C29 1.721(4) . ?
P2 C38 1.809(4) . ?
P2 C44 1.813(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.434(6) . ?
N2 N3 1.398(5) . ?
Si2 C60 1.875(5) . ?
Si2 C61 1.864(6) . ?
Si2 C62 1.894(5) . ?
N6 N5 1.377(5) . ?
N6 N7 1.270(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.419(6) . ?
C6 C7 1.370(6) . ?
C5 C4 1.451(6) . ?
N4 N3 1.240(5) . ?
N4 C22 1.483(6) . ?
C4 C3 1.448(6) . ?
C4 C9 1.411(6) . ?
N7 C50 1.479(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.373(6) . ?
C8 H8 0.9500 . ?
C10 C11 1.404(6) . ?
C10 C15 1.386(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.378(6) . ?
C13 H13 0.9500 . ?
C16 C17 1.384(6) . ?
C16 C21 1.396(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(6) . ?
C18 C19 1.380(7) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.372(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(7) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.507(6) . ?
C23 C24 1.388(7) . ?
C23 C28 1.391(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.419(6) . ?
C29 C33 1.438(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.440(6) . ?
C32 C33 1.434(6) . ?
C32 C37 1.407(6) . ?
C33 C34 1.415(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(6) . ?
C38 C43 1.394(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.397(6) . ?
C44 C49 1.397(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(6) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.512(6) . ?
C51 C52 1.395(6) . ?
C51 C56 1.385(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(7) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
C1 Sm1 C5 28.53(12) . . ?
N1 Sm1 C1 112.21(12) . . ?
N1 Sm1 C2 136.87(13) . . ?
N1 Sm1 N2 120.54(12) . . ?
N1 Sm1 N5 126.15(12) . . ?
N1 Sm1 C5 89.52(12) . . ?
N1 Sm1 C4 94.76(13) . . ?
N1 Sm1 C3 123.98(13) . . ?
N1 Sm1 N7 84.88(12) . . ?
C2 Sm1 C1 28.36(12) . . ?
C2 Sm1 C5 47.35(12) . . ?
C2 Sm1 C4 48.98(12) . . ?
N2 Sm1 C1 105.85(11) . . ?
N2 Sm1 C2 79.29(11) . . ?
N2 Sm1 N5 91.92(11) . . ?
N2 Sm1 C5 105.65(12) . . ?
N2 Sm1 C4 78.39(12) . . ?
N2 Sm1 C3 59.68(12) . . ?
N2 Sm1 N7 90.64(11) . . ?
N5 Sm1 C1 95.78(12) . . ?
N5 Sm1 C2 86.92(12) . . ?
N5 Sm1 C5 124.04(11) . . ?
N5 Sm1 C4 135.77(11) . . ?
N5 Sm1 C3 109.17(12) . . ?
C4 Sm1 C1 48.10(12) . . ?
C4 Sm1 C5 29.09(11) . . ?
C3 Sm1 C1 48.26(12) . . ?
C3 Sm1 C2 30.16(12) . . ?
C3 Sm1 C5 48.21(12) . . ?
C3 Sm1 C4 30.01(12) . . ?
N7 Sm1 C1 143.45(12) . . ?
N7 Sm1 C2 136.01(12) . . ?
N7 Sm1 N5 50.40(11) . . ?
N7 Sm1 C5 163.37(11) . . ?
N7 Sm1 C4 167.08(11) . . ?
N7 Sm1 C3 145.54(12) . . ?
Sm1 C1 H1 117.0 . . ?
C2 C1 Sm1 71.7(2) . . ?
C2 C1 H1 125.5 . . ?
C2 C1 C5 108.9(4) . . ?
C5 C1 Sm1 77.7(2) . . ?
C5 C1 H1 125.5 . . ?
N2 P1 C3 101.08(19) . . ?
N2 P1 C10 114.42(19) . . ?
N2 P1 C16 114.9(2) . . ?
C3 P1 C10 112.6(2) . . ?
C3 P1 C16 108.7(2) . . ?
C16 P1 C10 105.27(19) . . ?
N1 Si1 C57 109.5(2) . . ?
N1 Si1 C58 113.3(2) . . ?
N1 Si1 C59 113.4(2) . . ?
C57 Si1 C58 108.0(3) . . ?
C57 Si1 C59 105.3(2) . . ?
C59 Si1 C58 106.9(2) . . ?
Si1 N1 Sm1 124.05(19) . . ?
Si2 N1 Sm1 110.15(18) . . ?
Si2 N1 Si1 125.2(2) . . ?
N5 P2 C29 108.14(19) . . ?
N5 P2 C38 111.30(19) . . ?
N5 P2 C44 110.26(18) . . ?
C29 P2 C38 112.92(19) . . ?
C29 P2 C44 110.1(2) . . ?
C38 P2 C44 104.1(2) . . ?
Sm1 C2 H2 124.6 . . ?
C1 C2 Sm1 80.0(2) . . ?
C1 C2 H2 124.6 . . ?
C1 C2 C3 109.1(4) . . ?
C3 C2 Sm1 73.6(2) . . ?
C3 C2 H2 124.6 . . ?
P1 N2 Sm1 105.68(16) . . ?
N3 N2 Sm1 136.3(3) . . ?
N3 N2 P1 117.8(3) . . ?
N1 Si2 C60 115.5(2) . . ?
N1 Si2 C61 114.5(2) . . ?
N1 Si2 C62 106.4(2) . . ?
C60 Si2 C62 107.5(3) . . ?
C61 Si2 C60 106.9(2) . . ?
C61 Si2 C62 105.5(3) . . ?
N7 N6 N5 108.9(4) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.3(4) . . ?
P2 N5 Sm1 148.24(19) . . ?
N6 N5 Sm1 98.3(2) . . ?
N6 N5 P2 110.0(3) . . ?
C1 C5 Sm1 73.7(2) . . ?
C1 C5 C4 107.9(4) . . ?
C6 C5 Sm1 120.5(3) . . ?
C6 C5 C1 132.4(4) . . ?
C6 C5 C4 119.7(4) . . ?
C4 C5 Sm1 72.2(2) . . ?
N3 N4 C22 111.2(4) . . ?
C5 C4 Sm1 78.7(2) . . ?
C3 C4 Sm1 71.0(2) . . ?
C3 C4 C5 106.3(4) . . ?
C9 C4 Sm1 116.6(3) . . ?
C9 C4 C5 118.9(4) . . ?
C9 C4 C3 134.8(4) . . ?
N4 N3 N2 111.4(3) . . ?
P1 C3 Sm1 93.40(17) . . ?
C2 C3 Sm1 76.2(2) . . ?
C2 C3 P1 122.6(3) . . ?
C2 C3 C4 107.7(4) . . ?
C4 C3 Sm1 79.0(2) . . ?
C4 C3 P1 125.6(3) . . ?
N6 N7 Sm1 102.1(3) . . ?
N6 N7 C50 115.4(4) . . ?
C50 N7 Sm1 142.0(3) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C4 C9 H9 120.3 . . ?
C8 C9 C4 119.3(4) . . ?
C8 C9 H9 120.3 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.0 . . ?
C11 C10 P1 122.4(3) . . ?
C15 C10 P1 118.1(3) . . ?
C15 C10 C11 119.4(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C10 C15 H15 119.7 . . ?
C10 C15 C14 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C17 C16 P1 120.7(3) . . ?
C17 C16 C21 119.6(4) . . ?
C21 C16 P1 119.6(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(4) . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
N4 C22 H22A 109.8 . . ?
N4 C22 H22B 109.8 . . ?
N4 C22 C23 109.6(4) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 C28 119.1(5) . . ?
C28 C23 C22 120.6(5) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(6) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C30 C29 P2 126.2(3) . . ?
C30 C29 C33 107.3(4) . . ?
C33 C29 P2 126.1(3) . . ?
C29 C30 H30 125.0 . . ?
C31 C30 C29 109.9(4) . . ?
C31 C30 H30 125.0 . . ?
C30 C31 H31 125.9 . . ?
C30 C31 C32 108.3(4) . . ?
C32 C31 H31 125.9 . . ?
C33 C32 C31 107.5(4) . . ?
C37 C32 C31 133.4(4) . . ?
C37 C32 C33 119.1(4) . . ?
C32 C33 C29 107.1(4) . . ?
C34 C33 C29 133.0(4) . . ?
C34 C33 C32 119.9(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.1(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(4) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.8(4) . . ?
C36 C37 H37 120.1 . . ?
C39 C38 P2 121.2(3) . . ?
C39 C38 C43 118.5(4) . . ?
C43 C38 P2 120.3(3) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(4) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.7(4) . . ?
C42 C43 H43 119.6 . . ?
C45 C44 P2 119.6(3) . . ?
C49 C44 P2 120.9(3) . . ?
C49 C44 C45 119.4(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.7(4) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.1(5) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
N7 C50 H50A 107.7 . . ?
N7 C50 H50B 107.7 . . ?
N7 C50 C51 118.4(3) . . ?
H50A C50 H50B 107.1 . . ?
C51 C50 H50A 107.7 . . ?
C51 C50 H50B 107.7 . . ?
C52 C51 C50 121.9(4) . . ?
C56 C51 C50 119.7(4) . . ?
C56 C51 C52 118.3(4) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(5) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 121.0(4) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si2 C61 H61A 109.5 . . ?
Si2 C61 H61B 109.5 . . ?
Si2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si2 C62 H62A 109.5 . . ?
Si2 C62 H62B 109.5 . . ?
Si2 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
Sm1 C1 C2 C3 -68.7(3) . . . . ?
Sm1 C1 C5 C6 -116.7(5) . . . . ?
Sm1 C1 C5 C4 64.6(3) . . . . ?
Sm1 N1 Si2 C60 -125.0(2) . . . . ?
Sm1 N1 Si2 C61 110.2(3) . . . . ?
Sm1 N1 Si2 C62 -5.9(3) . . . . ?
Sm1 C2 C3 P1 85.1(3) . . . . ?
Sm1 C2 C3 C4 -73.4(3) . . . . ?
Sm1 N2 N3 N4 7.6(5) . . . . ?
Sm1 C5 C4 C3 66.1(3) . . . . ?
Sm1 C5 C4 C9 -114.3(4) . . . . ?
Sm1 C4 C3 P1 -86.3(3) . . . . ?
Sm1 C4 C3 C2 71.5(3) . . . . ?
Sm1 C4 C9 C8 -91.3(4) . . . . ?
Sm1 N7 C50 C51 -162.2(3) . . . . ?
C1 C2 C3 Sm1 72.9(3) . . . . ?
C1 C2 C3 P1 158.1(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C1 C5 C4 Sm1 -65.6(3) . . . . ?
C1 C5 C4 C3 0.5(5) . . . . ?
C1 C5 C4 C9 -179.9(4) . . . . ?
P1 N2 N3 N4 -178.2(3) . . . . ?
P1 C10 C11 C12 178.3(3) . . . . ?
P1 C10 C15 C14 -178.6(4) . . . . ?
P1 C16 C17 C18 177.9(3) . . . . ?
P1 C16 C21 C20 -178.4(4) . . . . ?
Si1 N1 Si2 C60 63.5(3) . . . . ?
Si1 N1 Si2 C61 -61.3(4) . . . . ?
Si1 N1 Si2 C62 -177.4(3) . . . . ?
P2 C29 C30 C31 -173.3(3) . . . . ?
P2 C29 C33 C32 173.1(3) . . . . ?
P2 C29 C33 C34 -4.3(7) . . . . ?
P2 C38 C39 C40 -179.1(4) . . . . ?
P2 C38 C43 C42 -179.8(4) . . . . ?
P2 C44 C45 C46 178.3(4) . . . . ?
P2 C44 C49 C48 -179.4(4) . . . . ?
C2 C1 C5 Sm1 -65.5(3) . . . . ?
C2 C1 C5 C6 177.8(4) . . . . ?
C2 C1 C5 C4 -0.9(5) . . . . ?
N2 P1 C3 Sm1 -3.38(18) . . . . ?
N2 P1 C3 C2 -79.1(4) . . . . ?
N2 P1 C3 C4 75.5(4) . . . . ?
N2 P1 C10 C11 0.2(4) . . . . ?
N2 P1 C10 C15 179.8(3) . . . . ?
N2 P1 C16 C17 141.4(3) . . . . ?
N2 P1 C16 C21 -40.2(4) . . . . ?
N6 N7 C50 C51 8.1(5) . . . . ?
C6 C5 C4 Sm1 115.5(4) . . . . ?
C6 C5 C4 C3 -178.4(4) . . . . ?
C6 C5 C4 C9 1.2(6) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
N5 P2 C29 C30 115.5(4) . . . . ?
N5 P2 C29 C33 -56.1(4) . . . . ?
N5 P2 C38 C39 -66.5(4) . . . . ?
N5 P2 C38 C43 115.9(4) . . . . ?
N5 P2 C44 C45 -17.8(4) . . . . ?
N5 P2 C44 C49 160.2(4) . . . . ?
N5 N6 N7 Sm1 -4.5(3) . . . . ?
N5 N6 N7 C50 -178.4(3) . . . . ?
C5 C1 C2 Sm1 69.5(3) . . . . ?
C5 C1 C2 C3 0.8(5) . . . . ?
C5 C6 C7 C8 1.3(7) . . . . ?
C5 C4 C3 Sm1 -71.5(3) . . . . ?
C5 C4 C3 P1 -157.8(3) . . . . ?
C5 C4 C3 C2 0.0(5) . . . . ?
C5 C4 C9 C8 0.2(6) . . . . ?
N4 C22 C23 C24 -79.2(5) . . . . ?
N4 C22 C23 C28 99.0(5) . . . . ?
C4 C9 C8 C7 -0.9(7) . . . . ?
N3 N4 C22 C23 132.7(4) . . . . ?
C3 P1 N2 Sm1 3.8(2) . . . . ?
C3 P1 N2 N3 -172.0(3) . . . . ?
C3 P1 C10 C11 114.8(4) . . . . ?
C3 P1 C10 C15 -65.5(4) . . . . ?
C3 P1 C16 C17 29.0(4) . . . . ?
C3 P1 C16 C21 -152.6(4) . . . . ?
C3 C4 C9 C8 179.6(5) . . . . ?
N7 N6 N5 Sm1 4.4(3) . . . . ?
N7 N6 N5 P2 169.7(3) . . . . ?
N7 C50 C51 C52 49.7(5) . . . . ?
N7 C50 C51 C56 -133.8(4) . . . . ?
C7 C6 C5 Sm1 83.9(5) . . . . ?
C7 C6 C5 C1 179.5(5) . . . . ?
C7 C6 C5 C4 -1.9(6) . . . . ?
C9 C4 C3 Sm1 109.0(5) . . . . ?
C9 C4 C3 P1 22.7(7) . . . . ?
C9 C4 C3 C2 -179.5(5) . . . . ?
C10 P1 N2 Sm1 125.05(18) . . . . ?
C10 P1 N2 N3 -50.8(3) . . . . ?
C10 P1 C3 Sm1 -125.89(17) . . . . ?
C10 P1 C3 C2 158.3(3) . . . . ?
C10 P1 C3 C4 -47.0(4) . . . . ?
C10 P1 C16 C17 -91.8(4) . . . . ?
C10 P1 C16 C21 86.6(4) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C10 C15 C14 C13 0.8(7) . . . . ?
C11 C10 C15 C14 1.1(7) . . . . ?
C11 C12 C13 C14 2.3(7) . . . . ?
C15 C10 C11 C12 -1.3(6) . . . . ?
C15 C14 C13 C12 -2.5(7) . . . . ?
C16 P1 N2 Sm1 -113.00(18) . . . . ?
C16 P1 N2 N3 71.1(3) . . . . ?
C16 P1 C3 Sm1 117.87(17) . . . . ?
C16 P1 C3 C2 42.1(4) . . . . ?
C16 P1 C3 C4 -163.2(4) . . . . ?
C16 P1 C10 C11 -126.9(4) . . . . ?
C16 P1 C10 C15 52.8(4) . . . . ?
C18 C19 C20 C21 0.5(8) . . . . ?
C17 C16 C21 C20 0.0(7) . . . . ?
C17 C18 C19 C20 -1.0(7) . . . . ?
C19 C18 C17 C16 1.0(6) . . . . ?
C19 C20 C21 C16 0.1(8) . . . . ?
C21 C16 C17 C18 -0.5(6) . . . . ?
C22 N4 N3 N2 -177.8(3) . . . . ?
C22 C23 C24 C25 177.8(4) . . . . ?
C22 C23 C28 C27 -177.9(4) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C24 C23 C28 C27 0.4(7) . . . . ?
C24 C25 C26 C27 0.2(8) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C26 C27 C28 C23 0.0(7) . . . . ?
C28 C23 C24 C25 -0.5(7) . . . . ?
C29 P2 N5 Sm1 -30.0(4) . . . . ?
C29 P2 N5 N6 178.5(3) . . . . ?
C29 P2 C38 C39 171.7(4) . . . . ?
C29 P2 C38 C43 -6.0(4) . . . . ?
C29 P2 C44 C45 101.4(4) . . . . ?
C29 P2 C44 C49 -80.5(4) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C29 C33 C34 C35 176.1(4) . . . . ?
C30 C29 C33 C32 0.2(5) . . . . ?
C30 C29 C33 C34 -177.2(4) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C30 C31 C32 C37 177.2(4) . . . . ?
C31 C32 C33 C29 0.1(4) . . . . ?
C31 C32 C33 C34 177.9(4) . . . . ?
C31 C32 C37 C36 -176.4(4) . . . . ?
C32 C33 C34 C35 -1.1(6) . . . . ?
C33 C29 C30 C31 -0.4(5) . . . . ?
C33 C32 C37 C36 0.9(6) . . . . ?
C33 C34 C35 C36 1.4(6) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C35 C36 C37 C32 -0.7(6) . . . . ?
C37 C32 C33 C29 -177.9(4) . . . . ?
C37 C32 C33 C34 -0.1(6) . . . . ?
C38 P2 N5 Sm1 -154.6(3) . . . . ?
C38 P2 N5 N6 53.9(3) . . . . ?
C38 P2 C29 C30 -120.9(4) . . . . ?
C38 P2 C29 C33 67.5(4) . . . . ?
C38 P2 C44 C45 -137.3(4) . . . . ?
C38 P2 C44 C49 40.8(4) . . . . ?
C38 C39 C40 C41 -0.6(8) . . . . ?
C39 C38 C43 C42 2.4(7) . . . . ?
C39 C40 C41 C42 1.6(8) . . . . ?
C40 C41 C42 C43 -0.5(8) . . . . ?
C41 C42 C43 C38 -1.5(8) . . . . ?
C43 C38 C39 C40 -1.4(7) . . . . ?
C44 P2 N5 Sm1 90.4(4) . . . . ?
C44 P2 N5 N6 -61.0(3) . . . . ?
C44 P2 C29 C30 -5.0(4) . . . . ?
C44 P2 C29 C33 -176.6(3) . . . . ?
C44 P2 C38 C39 52.3(4) . . . . ?
C44 P2 C38 C43 -125.4(4) . . . . ?
C44 C45 C46 C47 0.4(7) . . . . ?
C45 C44 C49 C48 -1.3(7) . . . . ?
C45 C46 C47 C48 0.1(8) . . . . ?
C46 C47 C48 C49 -1.2(8) . . . . ?
C47 C48 C49 C44 1.8(7) . . . . ?
C49 C44 C45 C46 0.2(7) . . . . ?
C50 C51 C52 C53 176.5(4) . . . . ?
C50 C51 C56 C55 -175.0(4) . . . . ?
C51 C52 C53 C54 -1.4(6) . . . . ?
C52 C51 C56 C55 1.6(6) . . . . ?
C52 C53 C54 C55 1.3(7) . . . . ?
C53 C54 C55 C56 0.3(7) . . . . ?
C54 C55 C56 C51 -1.8(7) . . . . ?
C56 C51 C52 C53 -0.1(6) . . . . ?
C57 Si1 N1 Sm1 10.7(3) . . . . ?
C57 Si1 N1 Si2 -178.9(3) . . . . ?
C58 Si1 N1 Sm1 131.4(3) . . . . ?
C58 Si1 N1 Si2 -58.3(3) . . . . ?
C59 Si1 N1 Sm1 -106.6(3) . . . . ?
C59 Si1 N1 Si2 63.8(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 112 electrons were 
found in a volume of 531Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Formula Unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 530.6 111.9 '2 C7H8'
2 -0.191 0.141 0.374 30.7 0.0 ?
3 0.191 0.859 0.626 30.7 0.0 ?
4 0.167 0.200 0.458 4.2 0.0 ?
5 0.833 0.800 0.542 4.2 0.0 ?

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.0
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3-La_1381jm
_database_code_depnum_ccdc_archive 'CCDC 2109013'
loop_
_audit_author_name
_audit_author_address
'Judith Baumgartner'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H64 La N7 P2 Si2, 1[C7H8]'
_chemical_formula_sum            'C69 H72 La N7 P2 Si2'
_chemical_formula_weight         1256.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.632(3)
_cell_length_b                   13.456(3)
_cell_length_c                   21.811(5)
_cell_angle_alpha                100.696(4)
_cell_angle_beta                 97.570(4)
_cell_angle_gamma                115.177(3)
_cell_volume                     3203.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6281
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      52.287
_cell_measurement_theta_min      4.530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.1071
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25997
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         1.736
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11554
_reflns_number_total             12976
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker-AXS SMART APEX'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.927
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         12976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C37(H37), C34(H34), C2(H2), C35(H35), C36(H36), C22(H22), C24(H24),
 C9(H9), C25(H25), C7(H7), C56(H56), C43(H43), C44(H44), C8(H8), C30(H30),
 C16(H16), C6(H6), C12(H12), C42(H42), C52(H52), C28(H28), C20(H20), C40(H40),
 C19(H19), C50(H50), C21(H21), C29(H29), C55(H55), C18(H18), C41(H41), C46(H46),
  C54(H54), C48(H48), C26(H26), C13(H13), C15(H15), C14(H14), C49(H49),
 C53(H53), C27(H27), C47(H47)
2.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C62(H62A,H62B,H62C), C61(H61A,H61B,H61C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26413(3) 0.51772(3) 0.76267(2) 0.02161(11) Uani 1 1 d . . . . .
P1 P 0.33653(12) 0.62648(11) 0.63512(7) 0.0225(3) Uani 1 1 d . . . . .
P2 P 0.11825(12) 0.19224(12) 0.64681(7) 0.0250(3) Uani 1 1 d . . . . .
Si2 Si 0.46814(17) 0.71752(16) 0.90680(8) 0.0374(4) Uani 1 1 d . . . . .
Si1 Si 0.22322(18) 0.53389(17) 0.91253(8) 0.0396(4) Uani 1 1 d . . . . .
N5 N 0.1915(4) 0.3007(4) 0.7124(2) 0.0280(10) Uani 1 1 d . . . . .
N7 N 0.3468(4) 0.3794(4) 0.7935(2) 0.0278(10) Uani 1 1 d . . . . .
N3 N 0.5096(4) 0.5828(4) 0.6798(2) 0.0274(10) Uani 1 1 d . . . . .
N4 N 0.5413(4) 0.5390(4) 0.7195(2) 0.0295(10) Uani 1 1 d . . . . .
N6 N 0.2808(4) 0.2885(4) 0.7492(2) 0.0296(10) Uani 1 1 d . . . . .
N2 N 0.3997(4) 0.5791(4) 0.6851(2) 0.0259(10) Uani 1 1 d . . . . .
N1 N 0.3278(5) 0.6063(4) 0.8732(2) 0.0324(11) Uani 1 1 d . . . . .
C4 C 0.2191(5) 0.6963(5) 0.7241(3) 0.0264(11) Uani 1 1 d . . . . .
C1 C 0.0439(5) 0.5235(5) 0.7014(3) 0.0276(11) Uani 1 1 d . . . . .
H1 H -0.028982 0.466610 0.703872 0.033 Uiso 1 1 calc R U . . .
C32 C -0.0845(5) 0.2322(4) 0.6294(3) 0.0253(11) Uani 1 1 d . . . . .
C5 C 0.1104(4) 0.6339(5) 0.7448(3) 0.0232(11) Uani 1 1 d . . . . .
C37 C -0.1163(5) 0.2332(4) 0.6887(3) 0.0276(12) Uani 1 1 d . . . . .
H37 H -0.074717 0.217403 0.720821 0.033 Uiso 1 1 calc R U . . .
C34 C -0.2448(5) 0.2786(5) 0.5915(3) 0.0330(13) Uani 1 1 d . . . . .
H34 H -0.288137 0.293551 0.559812 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1058(4) 0.5152(4) 0.6552(2) 0.0229(10) Uani 1 1 d . . . . .
H2 H 0.080981 0.451029 0.621113 0.027 Uiso 1 1 calc R U . . .
C51 C 0.2207(5) 0.1848(5) 0.5978(3) 0.0278(12) Uani 1 1 d . . . . .
C3 C 0.2137(5) 0.6192(4) 0.6669(2) 0.0226(10) Uani 1 1 d . . . . .
C35 C -0.2726(5) 0.2799(5) 0.6504(3) 0.0319(13) Uani 1 1 d . . . . .
H35 H -0.335119 0.296002 0.658057 0.038 Uiso 1 1 calc R U . . .
C33 C -0.1503(5) 0.2543(4) 0.5795(3) 0.0270(11) Uani 1 1 d . . . . .
C36 C -0.2083(5) 0.2574(5) 0.6997(3) 0.0320(13) Uani 1 1 d . . . . .
H36 H -0.228359 0.259040 0.739275 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5526(5) 0.8310(5) 0.6682(3) 0.0343(13) Uani 1 1 d . . . . .
H22 H 0.584466 0.801023 0.696246 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2807(5) 0.5395(5) 0.5538(3) 0.0263(11) Uani 1 1 d . . . . .
C24 C 0.1750(5) 0.5246(5) 0.5151(3) 0.0318(12) Uani 1 1 d . . . . .
H24 H 0.130035 0.557657 0.531998 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3023(5) 0.8076(5) 0.7603(3) 0.0272(11) Uani 1 1 d . . . . .
H9 H 0.372627 0.847693 0.747788 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1370(6) 0.4606(6) 0.4518(3) 0.0393(15) Uani 1 1 d . . . . .
H25 H 0.067383 0.452036 0.425800 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1724(5) 0.7982(5) 0.8345(3) 0.0347(13) Uani 1 1 d . . . . .
H7 H 0.158882 0.833991 0.871169 0.042 Uiso 1 1 calc R U . . .
C39 C 0.4735(5) 0.2787(5) 0.8184(3) 0.0303(12) Uani 1 1 d . . . . .
C56 C 0.3304(6) 0.2788(5) 0.6056(3) 0.0368(14) Uani 1 1 d . . . . .
H56 H 0.351156 0.346617 0.635867 0.044 Uiso 1 1 calc R U . . .
C38 C 0.4477(5) 0.3800(5) 0.8356(3) 0.0344(13) Uani 1 1 d . . . . .
H38A H 0.433731 0.386724 0.878480 0.041 Uiso 1 1 calc R U . . .
H38B H 0.519920 0.448320 0.837477 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7411(5) 0.5911(6) 0.7836(3) 0.0354(14) Uani 1 1 d . . . . .
C31 C 0.0078(5) 0.2134(5) 0.6047(3) 0.0257(11) Uani 1 1 d . . . . .
C17 C 0.4329(4) 0.7684(4) 0.6323(3) 0.0228(10) Uani 1 1 d . . . . .
C43 C 0.5141(5) 0.1509(6) 0.7448(3) 0.0406(15) Uani 1 1 d . . . . .
H43 H 0.516084 0.121319 0.703141 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4835(5) 0.2377(6) 0.7571(3) 0.0365(14) Uani 1 1 d . . . . .
H44 H 0.469302 0.269296 0.724417 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2786(5) 0.8564(5) 0.8142(3) 0.0345(13) Uani 1 1 d . . . . .
H8 H 0.334035 0.929983 0.838151 0.041 Uiso 1 1 calc R U . . .
C30 C -0.0021(5) 0.2255(4) 0.5410(2) 0.0257(11) Uani 1 1 d . . . . .
H30 H 0.047311 0.218232 0.514229 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7617(5) 0.5185(7) 0.8154(4) 0.0471(18) Uani 1 1 d . . . . .
H16 H 0.729371 0.441256 0.795032 0.057 Uiso 1 1 calc R U . . .
C6 C 0.0898(5) 0.6901(5) 0.8006(3) 0.0338(13) Uani 1 1 d . . . . .
H6 H 0.019676 0.652815 0.814027 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7947(6) 0.7063(6) 0.8135(4) 0.0436(16) Uani 1 1 d . . . . .
H12 H 0.784609 0.756004 0.791664 0.052 Uiso 1 1 calc R U . . .
C42 C 0.5422(6) 0.1067(5) 0.7932(4) 0.0425(16) Uani 1 1 d . . . . .
H42 H 0.566462 0.050387 0.784615 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1877(6) 0.0833(5) 0.5517(3) 0.0406(15) Uani 1 1 d . . . . .
H52 H 0.114152 0.019894 0.546366 0.049 Uiso 1 1 calc R U . . .
C45 C 0.0596(5) 0.0583(5) 0.6673(3) 0.0319(12) Uani 1 1 d . . . . .
C28 C 0.3466(6) 0.4891(7) 0.5270(3) 0.0460(17) Uani 1 1 d . . . . .
H28 H 0.419035 0.500759 0.551468 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5775(6) 0.9814(5) 0.6184(3) 0.0373(14) Uani 1 1 d . . . . .
H20 H 0.627964 1.051080 0.612168 0.045 Uiso 1 1 calc R U . . .
C40 C 0.4988(5) 0.2322(6) 0.8667(3) 0.0368(14) Uani 1 1 d . . . . .
H40 H 0.492214 0.258448 0.907902 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4599(6) 0.9241(5) 0.5843(3) 0.0395(14) Uani 1 1 d . . . . .
H19 H 0.429183 0.956722 0.557496 0.047 Uiso 1 1 calc R U . . .
C50 C -0.0634(6) -0.0107(5) 0.6553(4) 0.0437(16) Uani 1 1 d . . . . .
H50 H -0.115606 0.012117 0.635450 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6227(5) 0.9385(5) 0.6613(4) 0.0398(15) Uani 1 1 d . . . . .
H21 H 0.701159 0.981888 0.686021 0.048 Uiso 1 1 calc R U . . .
C29 C -0.0964(5) 0.2497(5) 0.5251(3) 0.0336(13) Uani 1 1 d . . . . .
H29 H -0.121148 0.261060 0.486028 0.040 Uiso 1 1 calc R U . . .
C55 C 0.4099(6) 0.2723(6) 0.5682(3) 0.0416(15) Uani 1 1 d . . . . .
H55 H 0.484635 0.334682 0.574226 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3871(6) 0.8163(5) 0.5905(3) 0.0361(13) Uani 1 1 d . . . . .
H18 H 0.307633 0.775726 0.566862 0.043 Uiso 1 1 calc R U . . .
C41 C 0.5338(7) 0.1470(6) 0.8544(4) 0.0481(17) Uani 1 1 d . . . . .
H41 H 0.551440 0.117229 0.887255 0.058 Uiso 1 1 calc R U . . .
C58 C 0.0888(7) 0.4206(7) 0.8497(4) 0.0522(18) Uani 1 1 d . . . . .
H58A H 0.062193 0.454669 0.820125 0.078 Uiso 1 1 calc R U . . .
H58B H 0.025228 0.382862 0.869696 0.078 Uiso 1 1 calc R U . . .
H58C H 0.109965 0.366165 0.826896 0.078 Uiso 1 1 calc R U . . .
C46 C 0.1365(6) 0.0214(5) 0.6951(3) 0.0411(15) Uani 1 1 d . . . . .
H46 H 0.219366 0.066304 0.703282 0.049 Uiso 1 1 calc R U . . .
C62 C 0.5412(7) 0.7646(7) 0.8407(3) 0.0499(18) Uani 1 1 d . . . . .
H62A H 0.543873 0.701495 0.813324 0.075 Uiso 1 1 calc R U . . .
H62B H 0.621602 0.825004 0.858983 0.075 Uiso 1 1 calc R U . . .
H62C H 0.495449 0.791499 0.816074 0.075 Uiso 1 1 calc R U . . .
C54 C 0.3766(6) 0.1722(6) 0.5221(3) 0.0427(15) Uani 1 1 d . . . . .
H54 H 0.428897 0.168375 0.496580 0.051 Uiso 1 1 calc R U . . .
C48 C -0.0313(7) -0.1475(6) 0.7002(4) 0.0480(17) Uani 1 1 d . . . . .
H48 H -0.061474 -0.215621 0.711883 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2023(7) 0.4095(7) 0.4271(4) 0.0513(18) Uani 1 1 d . . . . .
H26 H 0.176279 0.365924 0.384621 0.062 Uiso 1 1 calc R U . . .
C61 C 0.4665(7) 0.8439(6) 0.9595(3) 0.0527(19) Uani 1 1 d . . . . .
H61A H 0.422939 0.872037 0.934405 0.079 Uiso 1 1 calc R U . . .
H61B H 0.547653 0.902732 0.977836 0.079 Uiso 1 1 calc R U . . .
H61C H 0.428054 0.821475 0.993308 0.079 Uiso 1 1 calc R U . . .
C13 C 0.8639(6) 0.7479(8) 0.8761(4) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.897866 0.825138 0.897023 0.071 Uiso 1 1 calc R U . . .
C15 C 0.8316(6) 0.5629(9) 0.8786(4) 0.058(2) Uani 1 1 d . . . . .
H15 H 0.842831 0.513997 0.900674 0.070 Uiso 1 1 calc R U . . .
C59 C 0.1667(8) 0.6238(8) 0.9621(4) 0.060(2) Uani 1 1 d . . . . .
H59A H 0.230571 0.678638 0.998031 0.090 Uiso 1 1 calc R U . . .
H59B H 0.100682 0.575456 0.977427 0.090 Uiso 1 1 calc R U . . .
H59C H 0.140116 0.662756 0.936032 0.090 Uiso 1 1 calc R U . . .
C14 C 0.8817(7) 0.6730(10) 0.9072(4) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.929649 0.700973 0.948759 0.082 Uiso 1 1 calc R U . . .
C49 C -0.1111(7) -0.1129(6) 0.6721(4) 0.0520(19) Uani 1 1 d . . . . .
H49 H -0.193889 -0.157085 0.664762 0.062 Uiso 1 1 calc R U . . .
C53 C 0.2681(7) 0.0784(6) 0.5132(4) 0.0457(16) Uani 1 1 d . . . . .
H53 H 0.247343 0.011740 0.481861 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3053(8) 0.4229(8) 0.4651(4) 0.066(2) Uani 1 1 d . . . . .
H27 H 0.347569 0.386477 0.448500 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6604(6) 0.5449(7) 0.7160(3) 0.0450(17) Uani 1 1 d . . . . .
H10A H 0.697129 0.594452 0.689562 0.054 Uiso 1 1 calc R U . . .
H10B H 0.650382 0.469532 0.696558 0.054 Uiso 1 1 calc R U . . .
C47 C 0.0907(7) -0.0826(6) 0.7109(4) 0.0490(18) Uani 1 1 d . . . . .
H47 H 0.142795 -0.107576 0.728509 0.059 Uiso 1 1 calc R U . . .
C60 C 0.5720(7) 0.6803(7) 0.9560(4) 0.060(2) Uani 1 1 d . . . . .
H60A H 0.532858 0.642966 0.986078 0.091 Uiso 1 1 calc R U . . .
H60B H 0.644053 0.748579 0.978963 0.091 Uiso 1 1 calc R U . . .
H60C H 0.592150 0.630148 0.928284 0.091 Uiso 1 1 calc R U . . .
C57 C 0.2731(9) 0.4591(9) 0.9653(4) 0.068(3) Uani 1 1 d . . . . .
H57A H 0.298295 0.409849 0.940632 0.102 Uiso 1 1 calc R U . . .
H57B H 0.207499 0.414702 0.982206 0.102 Uiso 1 1 calc R U . . .
H57C H 0.339226 0.514498 1.000078 0.102 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 N5 2.616(5) . ?
La1 N7 2.635(5) . ?
La1 N2 2.560(4) . ?
La1 N1 2.343(5) . ?
La1 C4 2.932(5) . ?
La1 C1 2.962(5) . ?
La1 C5 2.996(5) . ?
La1 C2 2.860(5) . ?
La1 C3 2.843(5) . ?
P1 N2 1.641(5) . ?
P1 C3 1.754(5) . ?
P1 C23 1.791(6) . ?
P1 C17 1.794(5) . ?
P2 N5 1.661(5) . ?
P2 C51 1.807(6) . ?
P2 C31 1.723(5) . ?
P2 C45 1.802(6) . ?
Si2 N1 1.707(5) . ?
Si2 C62 1.877(8) . ?
Si2 C61 1.877(7) . ?
Si2 C60 1.874(7) . ?
Si1 N1 1.715(6) . ?
Si1 C58 1.870(8) . ?
Si1 C59 1.897(7) . ?
Si1 C57 1.874(8) . ?
N5 N6 1.383(6) . ?
N7 N6 1.267(6) . ?
N7 C38 1.465(7) . ?
N3 N4 1.247(6) . ?
N3 N2 1.389(6) . ?
N4 C10 1.486(7) . ?
C4 C5 1.455(7) . ?
C4 C3 1.441(8) . ?
C4 C9 1.405(8) . ?
C1 H1 0.9300 . ?
C1 C5 1.421(8) . ?
C1 C2 1.371(7) . ?
C32 C37 1.404(8) . ?
C32 C33 1.433(7) . ?
C32 C31 1.441(7) . ?
C5 C6 1.425(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.370(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(9) . ?
C34 C33 1.408(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.426(7) . ?
C51 C56 1.384(8) . ?
C51 C52 1.395(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.418(8) . ?
C33 C29 1.449(8) . ?
C36 H36 0.9300 . ?
C22 H22 0.9300 . ?
C22 C17 1.402(7) . ?
C22 C21 1.388(8) . ?
C23 C24 1.396(8) . ?
C23 C28 1.399(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.369(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.414(8) . ?
C7 C6 1.363(9) . ?
C39 C38 1.526(8) . ?
C39 C44 1.391(8) . ?
C39 C40 1.390(8) . ?
C56 H56 0.9300 . ?
C56 C55 1.396(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C11 C16 1.387(9) . ?
C11 C12 1.378(9) . ?
C11 C10 1.526(9) . ?
C31 C30 1.425(7) . ?
C17 C18 1.407(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(9) . ?
C43 C42 1.380(10) . ?
C44 H44 0.9300 . ?
C8 H8 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.382(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.399(11) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.388(11) . ?
C42 H42 0.9300 . ?
C42 C41 1.380(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.415(9) . ?
C45 C50 1.385(8) . ?
C45 C46 1.387(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.364(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.369(9) . ?
C20 C21 1.369(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.393(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.388(9) . ?
C21 H21 0.9300 . ?
C29 H29 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.380(9) . ?
C18 H18 0.9300 . ?
C41 H41 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.398(9) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C54 H54 0.9300 . ?
C54 C53 1.369(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.397(9) . ?
C48 C47 1.370(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(11) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.391(13) . ?
C15 H15 0.9300 . ?
C15 C14 1.320(13) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C14 H14 0.9300 . ?
C49 H49 0.9300 . ?
C53 H53 0.9300 . ?
C27 H27 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C47 H47 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

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
N5 La1 N7 48.91(14) . . ?
N5 La1 C4 135.76(15) . . ?
N5 La1 C1 96.71(15) . . ?
N5 La1 C5 123.99(14) . . ?
N5 La1 C2 88.78(15) . . ?
N5 La1 C3 110.20(14) . . ?
N7 La1 C4 168.78(15) . . ?
N7 La1 C1 142.92(15) . . ?
N7 La1 C5 162.69(15) . . ?
N7 La1 C2 136.63(15) . . ?
N7 La1 C3 146.85(15) . . ?
N2 La1 N5 93.27(15) . . ?
N2 La1 N7 94.29(15) . . ?
N2 La1 C4 75.90(15) . . ?
N2 La1 C1 102.23(15) . . ?
N2 La1 C5 102.24(14) . . ?
N2 La1 C2 76.79(14) . . ?
N2 La1 C3 57.80(14) . . ?
N1 La1 N5 124.18(16) . . ?
N1 La1 N7 84.13(15) . . ?
N1 La1 N2 122.59(17) . . ?
N1 La1 C4 96.47(16) . . ?
N1 La1 C1 112.87(16) . . ?
N1 La1 C5 91.15(15) . . ?
N1 La1 C2 136.50(16) . . ?
N1 La1 C3 124.70(16) . . ?
C4 La1 C1 46.70(15) . . ?
C4 La1 C5 28.39(14) . . ?
C1 La1 C5 27.58(15) . . ?
C2 La1 C4 47.09(15) . . ?
C2 La1 C1 27.17(15) . . ?
C2 La1 C5 45.36(15) . . ?
C3 La1 C4 28.85(15) . . ?
C3 La1 C1 46.49(15) . . ?
C3 La1 C5 46.40(14) . . ?
C3 La1 C2 28.97(14) . . ?
N2 P1 C3 101.1(2) . . ?
N2 P1 C23 114.7(3) . . ?
N2 P1 C17 113.9(2) . . ?
C3 P1 C23 108.6(3) . . ?
C3 P1 C17 112.0(2) . . ?
C23 P1 C17 106.5(2) . . ?
N5 P2 C51 110.3(3) . . ?
N5 P2 C31 108.0(2) . . ?
N5 P2 C45 110.8(3) . . ?
C31 P2 C51 110.1(3) . . ?
C31 P2 C45 112.9(3) . . ?
C45 P2 C51 104.7(3) . . ?
N1 Si2 C62 108.7(3) . . ?
N1 Si2 C61 113.2(3) . . ?
N1 Si2 C60 113.9(3) . . ?
C62 Si2 C61 107.9(4) . . ?
C60 Si2 C62 105.7(4) . . ?
C60 Si2 C61 106.9(3) . . ?
N1 Si1 C58 107.0(3) . . ?
N1 Si1 C59 114.5(3) . . ?
N1 Si1 C57 114.4(3) . . ?
C58 Si1 C59 106.0(4) . . ?
C58 Si1 C57 106.4(4) . . ?
C57 Si1 C59 107.9(4) . . ?
P2 N5 La1 145.5(2) . . ?
N6 N5 La1 98.9(3) . . ?
N6 N5 P2 111.3(4) . . ?
N6 N7 La1 101.5(3) . . ?
N6 N7 C38 116.2(5) . . ?
C38 N7 La1 141.3(4) . . ?
N4 N3 N2 110.0(4) . . ?
N3 N4 C10 111.0(5) . . ?
N7 N6 N5 110.1(4) . . ?
P1 N2 La1 107.4(2) . . ?
N3 N2 La1 133.8(3) . . ?
N3 N2 P1 118.8(4) . . ?
Si2 N1 La1 121.5(3) . . ?
Si2 N1 Si1 127.3(3) . . ?
Si1 N1 La1 110.7(2) . . ?
C5 C4 La1 78.3(3) . . ?
C3 C4 La1 72.2(3) . . ?
C3 C4 C5 105.5(5) . . ?
C9 C4 La1 114.1(4) . . ?
C9 C4 C5 119.8(5) . . ?
C9 C4 C3 134.7(5) . . ?
La1 C1 H1 116.3 . . ?
C5 C1 La1 77.6(3) . . ?
C5 C1 H1 125.9 . . ?
C2 C1 La1 72.3(3) . . ?
C2 C1 H1 125.9 . . ?
C2 C1 C5 108.2(5) . . ?
C37 C32 C33 119.7(5) . . ?
C37 C32 C31 133.1(5) . . ?
C33 C32 C31 107.1(5) . . ?
C4 C5 La1 73.3(3) . . ?
C1 C5 La1 74.9(3) . . ?
C1 C5 C4 108.6(5) . . ?
C1 C5 C6 133.0(5) . . ?
C6 C5 La1 118.1(4) . . ?
C6 C5 C4 118.3(5) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.5(5) . . ?
C36 C37 H37 119.8 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
La1 C2 H2 111.8 . . ?
C1 C2 La1 80.6(3) . . ?
C1 C2 H2 124.9 . . ?
C1 C2 C3 110.1(5) . . ?
C3 C2 La1 74.9(3) . . ?
C3 C2 H2 124.9 . . ?
C56 C51 P2 120.5(4) . . ?
C56 C51 C52 120.3(6) . . ?
C52 C51 P2 119.2(5) . . ?
P1 C3 La1 93.5(2) . . ?
C4 C3 La1 79.0(3) . . ?
C4 C3 P1 125.9(4) . . ?
C2 C3 La1 76.2(3) . . ?
C2 C3 P1 122.5(4) . . ?
C2 C3 C4 107.6(5) . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(5) . . ?
C36 C35 H35 119.2 . . ?
C32 C33 C29 107.4(5) . . ?
C34 C33 C32 119.0(5) . . ?
C34 C33 C29 133.5(5) . . ?
C37 C36 C35 119.6(6) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C17 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C17 119.0(6) . . ?
C24 C23 P1 121.5(4) . . ?
C24 C23 C28 118.6(5) . . ?
C28 C23 P1 119.8(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 120.0 . . ?
C4 C9 H9 120.4 . . ?
C8 C9 C4 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(6) . . ?
C44 C39 C38 122.1(5) . . ?
C40 C39 C38 119.0(5) . . ?
C40 C39 C44 118.6(6) . . ?
C51 C56 H56 119.9 . . ?
C51 C56 C55 120.3(6) . . ?
C55 C56 H56 119.9 . . ?
N7 C38 C39 118.2(5) . . ?
N7 C38 H38A 107.8 . . ?
N7 C38 H38B 107.8 . . ?
C39 C38 H38A 107.8 . . ?
C39 C38 H38B 107.8 . . ?
H38A C38 H38B 107.1 . . ?
C16 C11 C10 120.7(7) . . ?
C12 C11 C16 119.5(7) . . ?
C12 C11 C10 119.8(6) . . ?
C32 C31 P2 126.2(4) . . ?
C30 C31 P2 125.8(4) . . ?
C30 C31 C32 107.7(5) . . ?
C22 C17 P1 122.6(4) . . ?
C22 C17 C18 119.2(5) . . ?
C18 C17 P1 118.2(4) . . ?
C44 C43 H43 119.4 . . ?
C44 C43 C42 121.1(6) . . ?
C42 C43 H43 119.4 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.2(6) . . ?
C43 C44 H44 119.9 . . ?
C9 C8 C7 121.9(6) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C31 C30 H30 125.3 . . ?
C29 C30 C31 109.4(5) . . ?
C29 C30 H30 125.3 . . ?
C11 C16 H16 120.4 . . ?
C11 C16 C15 119.2(8) . . ?
C15 C16 H16 120.4 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(7) . . ?
C13 C12 H12 120.0 . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.4(6) . . ?
C41 C42 H42 120.3 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.8(6) . . ?
C53 C52 H52 120.6 . . ?
C50 C45 P2 120.8(5) . . ?
C50 C45 C46 118.4(6) . . ?
C46 C45 P2 120.8(5) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(6) . . ?
C27 C28 H28 119.8 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.6(6) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(6) . . ?
C41 C40 H40 119.6 . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C18 118.9(6) . . ?
C18 C19 H19 120.6 . . ?
C45 C50 H50 119.0 . . ?
C45 C50 C49 122.1(6) . . ?
C49 C50 H50 119.0 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.7(6) . . ?
C20 C21 H21 119.6 . . ?
C33 C29 H29 125.8 . . ?
C30 C29 C33 108.4(5) . . ?
C30 C29 H29 125.8 . . ?
C56 C55 H55 120.4 . . ?
C54 C55 C56 119.3(6) . . ?
C54 C55 H55 120.4 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.8 . . ?
C42 C41 C40 119.8(6) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
Si1 C58 H58A 109.5 . . ?
Si1 C58 H58B 109.5 . . ?
Si1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.6(6) . . ?
C47 C46 H46 119.7 . . ?
Si2 C62 H62A 109.5 . . ?
Si2 C62 H62B 109.5 . . ?
Si2 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C55 C54 H54 119.3 . . ?
C53 C54 C55 121.5(6) . . ?
C53 C54 H54 119.3 . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.9(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(7) . . ?
C27 C26 H26 120.0 . . ?
Si2 C61 H61A 109.5 . . ?
Si2 C61 H61B 109.5 . . ?
Si2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(8) . . ?
C14 C13 H13 120.3 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 121.0(8) . . ?
C14 C15 H15 119.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(8) . . ?
C15 C14 H14 119.5 . . ?
C50 C49 C48 118.2(6) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(6) . . ?
C54 C53 H53 120.1 . . ?
C28 C27 C26 120.8(7) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
N4 C10 C11 109.1(5) . . ?
N4 C10 H10A 109.9 . . ?
N4 C10 H10B 109.9 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(6) . . ?
C48 C47 H47 120.1 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si1 C57 H57A 109.5 . . ?
Si1 C57 H57B 109.5 . . ?
Si1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
La1 N5 N6 N7 7.1(5) . . . . ?
La1 N7 N6 N5 -7.1(5) . . . . ?
La1 N7 C38 C39 -159.5(4) . . . . ?
La1 C4 C5 C1 -67.1(4) . . . . ?
La1 C4 C5 C6 113.4(5) . . . . ?
La1 C4 C3 P1 -86.3(4) . . . . ?
La1 C4 C3 C2 71.5(3) . . . . ?
La1 C4 C9 C8 -91.0(5) . . . . ?
La1 C1 C5 C4 66.1(4) . . . . ?
La1 C1 C5 C6 -114.5(6) . . . . ?
La1 C1 C2 C3 -70.0(4) . . . . ?
La1 C5 C6 C7 83.3(6) . . . . ?
La1 C2 C3 P1 85.2(4) . . . . ?
La1 C2 C3 C4 -73.5(4) . . . . ?
P1 C23 C24 C25 177.4(5) . . . . ?
P1 C23 C28 C27 -179.8(7) . . . . ?
P1 C17 C18 C19 -177.1(5) . . . . ?
P2 N5 N6 N7 170.2(4) . . . . ?
P2 C51 C56 C55 179.1(5) . . . . ?
P2 C51 C52 C53 179.6(5) . . . . ?
P2 C31 C30 C29 -175.5(4) . . . . ?
P2 C45 C50 C49 -178.3(6) . . . . ?
P2 C45 C46 C47 -180.0(6) . . . . ?
N5 P2 C51 C56 -19.4(6) . . . . ?
N5 P2 C51 C52 160.9(5) . . . . ?
N5 P2 C31 C32 -54.6(5) . . . . ?
N5 P2 C31 C30 119.5(5) . . . . ?
N5 P2 C45 C50 114.8(6) . . . . ?
N5 P2 C45 C46 -65.6(6) . . . . ?
N3 N4 C10 C11 131.5(6) . . . . ?
N4 N3 N2 La1 5.7(7) . . . . ?
N4 N3 N2 P1 -177.1(4) . . . . ?
N6 N7 C38 C39 6.9(8) . . . . ?
N2 P1 C3 La1 -3.8(2) . . . . ?
N2 P1 C3 C4 75.1(5) . . . . ?
N2 P1 C3 C2 -79.6(5) . . . . ?
N2 P1 C23 C24 143.7(4) . . . . ?
N2 P1 C23 C28 -39.3(6) . . . . ?
N2 P1 C17 C22 1.9(5) . . . . ?
N2 P1 C17 C18 179.6(4) . . . . ?
N2 N3 N4 C10 -178.4(5) . . . . ?
C4 C5 C6 C7 -2.1(8) . . . . ?
C4 C9 C8 C7 -0.3(9) . . . . ?
C1 C5 C6 C7 178.6(6) . . . . ?
C1 C2 C3 La1 73.8(4) . . . . ?
C1 C2 C3 P1 159.0(4) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C32 C37 C36 C35 0.9(8) . . . . ?
C32 C33 C29 C30 0.1(6) . . . . ?
C32 C31 C30 C29 -0.5(6) . . . . ?
C5 C4 C3 La1 -71.9(4) . . . . ?
C5 C4 C3 P1 -158.2(4) . . . . ?
C5 C4 C3 C2 -0.4(6) . . . . ?
C5 C4 C9 C8 -1.0(8) . . . . ?
C5 C1 C2 La1 69.9(4) . . . . ?
C5 C1 C2 C3 -0.1(6) . . . . ?
C37 C32 C33 C34 1.0(8) . . . . ?
C37 C32 C33 C29 179.0(5) . . . . ?
C37 C32 C31 P2 -3.7(9) . . . . ?
C37 C32 C31 C30 -178.7(6) . . . . ?
C34 C35 C36 C37 -0.2(8) . . . . ?
C34 C33 C29 C30 177.7(6) . . . . ?
C2 C1 C5 La1 -66.4(4) . . . . ?
C2 C1 C5 C4 -0.2(6) . . . . ?
C2 C1 C5 C6 179.1(6) . . . . ?
C51 P2 N5 La1 89.0(4) . . . . ?
C51 P2 N5 N6 -60.6(4) . . . . ?
C51 P2 C31 C32 -175.1(5) . . . . ?
C51 P2 C31 C30 -1.0(6) . . . . ?
C51 P2 C45 C50 -126.3(6) . . . . ?
C51 P2 C45 C46 53.3(6) . . . . ?
C51 C56 C55 C54 1.9(10) . . . . ?
C51 C52 C53 C54 0.7(10) . . . . ?
C3 P1 N2 La1 4.4(3) . . . . ?
C3 P1 N2 N3 -173.5(4) . . . . ?
C3 P1 C23 C24 31.5(5) . . . . ?
C3 P1 C23 C28 -151.5(5) . . . . ?
C3 P1 C17 C22 116.0(5) . . . . ?
C3 P1 C17 C18 -66.4(5) . . . . ?
C3 C4 C5 La1 67.5(3) . . . . ?
C3 C4 C5 C1 0.4(6) . . . . ?
C3 C4 C5 C6 -179.0(5) . . . . ?
C3 C4 C9 C8 -179.4(6) . . . . ?
C35 C34 C33 C32 -0.4(8) . . . . ?
C35 C34 C33 C29 -177.7(6) . . . . ?
C33 C32 C37 C36 -1.2(8) . . . . ?
C33 C32 C31 P2 175.6(4) . . . . ?
C33 C32 C31 C30 0.6(6) . . . . ?
C33 C34 C35 C36 0.0(8) . . . . ?
C22 C17 C18 C19 0.7(9) . . . . ?
C23 P1 N2 La1 -112.2(2) . . . . ?
C23 P1 N2 N3 69.9(5) . . . . ?
C23 P1 C3 La1 117.2(2) . . . . ?
C23 P1 C3 C4 -163.9(4) . . . . ?
C23 P1 C3 C2 41.4(5) . . . . ?
C23 P1 C17 C22 -125.5(5) . . . . ?
C23 P1 C17 C18 52.2(5) . . . . ?
C23 C24 C25 C26 1.3(9) . . . . ?
C23 C28 C27 C26 3.5(14) . . . . ?
C24 C23 C28 C27 -2.7(11) . . . . ?
C24 C25 C26 C27 -0.6(11) . . . . ?
C9 C4 C5 La1 -111.2(5) . . . . ?
C9 C4 C5 C1 -178.4(5) . . . . ?
C9 C4 C5 C6 2.2(8) . . . . ?
C9 C4 C3 La1 106.6(6) . . . . ?
C9 C4 C3 P1 20.3(9) . . . . ?
C9 C4 C3 C2 178.1(6) . . . . ?
C25 C26 C27 C28 -1.8(14) . . . . ?
C39 C40 C41 C42 -0.8(11) . . . . ?
C56 C51 C52 C53 -0.2(9) . . . . ?
C56 C55 C54 C53 -1.3(11) . . . . ?
C38 N7 N6 N5 -178.4(5) . . . . ?
C38 C39 C44 C43 176.0(6) . . . . ?
C38 C39 C40 C41 -174.0(6) . . . . ?
C11 C16 C15 C14 -2.6(11) . . . . ?
C11 C12 C13 C14 2.3(10) . . . . ?
C31 P2 N5 La1 -31.4(5) . . . . ?
C31 P2 N5 N6 179.0(4) . . . . ?
C31 P2 C51 C56 99.7(5) . . . . ?
C31 P2 C51 C52 -80.0(5) . . . . ?
C31 P2 C45 C50 -6.6(7) . . . . ?
C31 P2 C45 C46 173.0(5) . . . . ?
C31 C32 C37 C36 178.0(6) . . . . ?
C31 C32 C33 C34 -178.4(5) . . . . ?
C31 C32 C33 C29 -0.5(6) . . . . ?
C31 C30 C29 C33 0.2(6) . . . . ?
C17 P1 N2 La1 124.8(2) . . . . ?
C17 P1 N2 N3 -53.1(5) . . . . ?
C17 P1 C3 La1 -125.5(2) . . . . ?
C17 P1 C3 C4 -46.6(5) . . . . ?
C17 P1 C3 C2 158.7(4) . . . . ?
C17 P1 C23 C24 -89.3(5) . . . . ?
C17 P1 C23 C28 87.7(5) . . . . ?
C17 C22 C21 C20 -2.4(10) . . . . ?
C43 C42 C41 C40 -0.8(11) . . . . ?
C44 C39 C38 N7 49.9(8) . . . . ?
C44 C39 C40 C41 0.3(9) . . . . ?
C44 C43 C42 C41 3.0(10) . . . . ?
C8 C7 C6 C5 0.8(9) . . . . ?
C16 C11 C12 C13 -3.2(9) . . . . ?
C16 C11 C10 N4 102.9(7) . . . . ?
C16 C15 C14 C13 1.8(12) . . . . ?
C6 C7 C8 C9 0.4(9) . . . . ?
C12 C11 C16 C15 3.3(9) . . . . ?
C12 C11 C10 N4 -77.4(7) . . . . ?
C12 C13 C14 C15 -1.6(11) . . . . ?
C42 C43 C44 C39 -3.6(10) . . . . ?
C52 C51 C56 C55 -1.1(10) . . . . ?
C45 P2 N5 La1 -155.6(4) . . . . ?
C45 P2 N5 N6 54.9(4) . . . . ?
C45 P2 C51 C56 -138.6(5) . . . . ?
C45 P2 C51 C52 41.6(6) . . . . ?
C45 P2 C31 C32 68.3(6) . . . . ?
C45 P2 C31 C30 -117.6(5) . . . . ?
C45 C50 C49 C48 -1.8(12) . . . . ?
C45 C46 C47 C48 -1.6(11) . . . . ?
C28 C23 C24 C25 0.3(9) . . . . ?
C20 C19 C18 C17 1.6(9) . . . . ?
C40 C39 C38 N7 -136.0(6) . . . . ?
C40 C39 C44 C43 1.9(9) . . . . ?
C19 C20 C21 C22 4.8(10) . . . . ?
C50 C45 C46 C47 -0.4(11) . . . . ?
C21 C22 C17 P1 177.3(5) . . . . ?
C21 C22 C17 C18 -0.3(9) . . . . ?
C21 C20 C19 C18 -4.3(10) . . . . ?
C55 C54 C53 C52 0.1(11) . . . . ?
C58 Si1 N1 La1 -6.7(4) . . . . ?
C58 Si1 N1 Si2 -179.3(4) . . . . ?
C46 C45 C50 C49 2.1(11) . . . . ?
C62 Si2 N1 La1 9.2(4) . . . . ?
C62 Si2 N1 Si1 -178.9(4) . . . . ?
C61 Si2 N1 La1 129.1(3) . . . . ?
C61 Si2 N1 Si1 -59.0(5) . . . . ?
C59 Si1 N1 La1 -123.8(3) . . . . ?
C59 Si1 N1 Si2 63.6(5) . . . . ?
C49 C48 C47 C46 1.8(12) . . . . ?
C10 C11 C16 C15 -177.0(6) . . . . ?
C10 C11 C12 C13 177.1(6) . . . . ?
C47 C48 C49 C50 -0.2(12) . . . . ?
C60 Si2 N1 La1 -108.4(4) . . . . ?
C60 Si2 N1 Si1 63.5(5) . . . . ?
C57 Si1 N1 La1 111.0(4) . . . . ?
C57 Si1 N1 Si2 -61.7(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 112 electrons were 
found in a volume of 507Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Formula Unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 506.7 112.2 '2 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1-La_rf2400a
_database_code_depnum_ccdc_archive 'CCDC 2108459'
loop_
_audit_author_name
_audit_author_address
'Roland Fischer'
;Graz University of Technology
Austria
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 La N P2 Si2'
_chemical_formula_sum            'C48 H50 La N P2 Si2'
_chemical_formula_weight         897.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6450(6)
_cell_length_b                   11.8885(6)
_cell_length_c                   19.4700(10)
_cell_angle_alpha                79.178(3)
_cell_angle_beta                 85.972(3)
_cell_angle_gamma                82.708(3)
_cell_volume                     2172.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.7697.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            114466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.066
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.88
_diffrn_source_power             0.044
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8435
_reflns_number_total             9498
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         3.187
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9498
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+9.9819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C37A \\sim C38A
\\sim C39A \\sim C40A \\sim C41A \\sim C42A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim
C29A \\sim C30A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim
C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C28 \\sim C29 \\sim
C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C32A \\sim C33A
\\sim C34A \\sim C35A \\sim C36A \\sim C37A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(P1A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=
 Sof(H29A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=
 Sof(H41A)=Sof(C42A)=Sof(H42A)=1-FVAR(1)
 Sof(P1)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=
 Sof(C35)=Sof(H35)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C23A(H23A), C24A(H24A)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C5(H5), C11(H11), C12(H12), C14(H14), C13(H13),
 C15(H15), C18(H18), C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C31A(H31A), C33A(H33A),
 C34A(H34A), C35A(H35A), C36A(H36A), C38A(H38A), C39A(H39A), C40A(H40A),
 C41A(H41A), C42A(H42A)
4.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.74125(3) 0.54357(2) 0.73947(2) 0.02888(8) Uani 1 1 d . . . . .
C1 C 0.6753(5) 0.6582(4) 0.6020(2) 0.0351(10) Uani 1 1 d . . . . .
Si1 Si 0.65431(16) 0.28035(11) 0.82946(7) 0.0374(3) Uani 1 1 d . . . . .
N1 N 0.7635(4) 0.3420(3) 0.7641(2) 0.0345(9) Uani 1 1 d . . . . .
P2 P 0.78795(13) 0.67143(11) 0.52342(6) 0.0335(3) Uani 1 1 d . . . . .
C2 C 0.6287(5) 0.7400(4) 0.6435(3) 0.0401(11) Uani 1 1 d . . . . .
H2 H 0.6647 0.8167 0.6370 0.048 Uiso 1 1 calc R U . . .
Si2 Si 0.88844(15) 0.27846(11) 0.71360(7) 0.0362(3) Uani 1 1 d . . . . .
C3 C 0.5182(6) 0.7098(5) 0.6899(3) 0.0486(14) Uani 1 1 d . . . . .
H3 H 0.4580 0.7615 0.7178 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5658(7) 0.4716(5) 0.5912(3) 0.0526(14) Uani 1 1 d . . . . .
H8 H 0.6276 0.4489 0.5548 0.063 Uiso 1 1 calc R U . . .
C7 C 0.4599(6) 0.4067(5) 0.6197(3) 0.0503(14) Uani 1 1 d . . . . .
H7 H 0.4480 0.3387 0.6029 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3697(8) 0.4413(6) 0.6738(3) 0.0675(18) Uani 1 1 d . . . . .
H6 H 0.2986 0.3940 0.6923 0.081 Uiso 1 1 calc R U . . .
C5 C 0.3758(7) 0.5349(6) 0.7012(3) 0.0582(16) Uani 1 1 d . . . . .
H5 H 0.3118 0.5552 0.7374 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4830(5) 0.6016(5) 0.6730(3) 0.0458(13) Uani 1 1 d . . . . .
C9 C 0.5807(5) 0.5754(5) 0.6179(2) 0.0384(11) Uani 1 1 d . . . . .
C10 C 0.9382(5) 0.7359(5) 0.5460(2) 0.0383(11) Uani 1 1 d . . . . .
C11 C 0.9342(5) 0.8474(5) 0.5578(3) 0.0414(11) Uani 1 1 d . . . . .
H11 H 0.8486 0.8969 0.5538 0.050 Uiso 1 1 calc R U . . .
C12 C 1.0506(6) 0.8876(5) 0.5750(3) 0.0490(13) Uani 1 1 d . . . . .
H12 H 1.0455 0.9631 0.5853 0.059 Uiso 1 1 calc R U . . .
C14 C 1.1879(6) 0.7071(5) 0.5630(3) 0.0517(14) Uani 1 1 d . . . . .
H14 H 1.2760 0.6610 0.5635 0.062 Uiso 1 1 calc R U . . .
C13 C 1.1771(6) 0.8168(5) 0.5774(3) 0.0518(14) Uani 1 1 d . . . . .
H13 H 1.2584 0.8450 0.5893 0.062 Uiso 1 1 calc R U . . .
C15 C 1.0693(5) 0.6646(5) 0.5477(3) 0.0450(12) Uani 1 1 d . . . . .
H15 H 1.0748 0.5885 0.5383 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6912(5) 0.7957(4) 0.4681(2) 0.0356(10) Uani 1 1 d . . . . .
C18 C 0.4733(6) 0.9096(5) 0.4305(3) 0.0459(13) Uani 1 1 d . . . . .
H18 H 0.3757 0.9294 0.4384 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5485(5) 0.8278(5) 0.4795(3) 0.0434(12) Uani 1 1 d . . . . .
H17 H 0.5017 0.7934 0.5213 0.052 Uiso 1 1 calc R U . . .
C19 C 0.5413(6) 0.9610(5) 0.3711(3) 0.0501(14) Uani 1 1 d . . . . .
H19 H 0.4907 1.0153 0.3369 0.060 Uiso 1 1 calc R U . . .
C20 C 0.6835(6) 0.9336(5) 0.3611(3) 0.0487(13) Uani 1 1 d . . . . .
H20 H 0.7311 0.9714 0.3206 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7579(6) 0.8518(4) 0.4091(3) 0.0428(12) Uani 1 1 d . . . . .
H21 H 0.8559 0.8341 0.4014 0.051 Uiso 1 1 calc R U . . .
C43 C 0.5476(6) 0.4021(5) 0.8647(3) 0.0439(12) Uani 1 1 d . . . . .
H43A H 0.4981 0.4538 0.8266 0.066 Uiso 1 1 calc R U . . .
H43B H 0.6095 0.4450 0.8851 0.066 Uiso 1 1 calc R U . . .
H43C H 0.4795 0.3711 0.9008 0.066 Uiso 1 1 calc R U . . .
C44 C 0.7502(7) 0.1902(5) 0.9049(3) 0.0582(16) Uani 1 1 d . . . . .
H44A H 0.7967 0.1192 0.8909 0.087 Uiso 1 1 calc R U . . .
H44B H 0.6837 0.1708 0.9445 0.087 Uiso 1 1 calc R U . . .
H44C H 0.8203 0.2335 0.9186 0.087 Uiso 1 1 calc R U . . .
C45 C 0.5333(7) 0.1922(5) 0.7977(3) 0.0542(15) Uani 1 1 d . . . . .
H45A H 0.4971 0.2333 0.7529 0.081 Uiso 1 1 calc R U . . .
H45B H 0.4551 0.1794 0.8321 0.081 Uiso 1 1 calc R U . . .
H45C H 0.5842 0.1178 0.7914 0.081 Uiso 1 1 calc R U . . .
C46 C 1.0356(6) 0.1916(5) 0.7646(3) 0.0541(15) Uani 1 1 d . . . . .
H46A H 1.1160 0.1767 0.7326 0.081 Uiso 1 1 calc R U . . .
H46B H 1.0055 0.1182 0.7889 0.081 Uiso 1 1 calc R U . . .
H46C H 1.0623 0.2345 0.7990 0.081 Uiso 1 1 calc R U . . .
C47 C 0.9616(5) 0.4008(4) 0.6513(2) 0.0379(11) Uani 1 1 d . . . . .
H47A H 1.0343 0.3695 0.6201 0.057 Uiso 1 1 calc R U . . .
H47B H 1.0020 0.4497 0.6781 0.057 Uiso 1 1 calc R U . . .
H47C H 0.8864 0.4468 0.6236 0.057 Uiso 1 1 calc R U . . .
C48 C 0.8202(6) 0.1854(5) 0.6593(3) 0.0510(14) Uani 1 1 d . . . . .
H48A H 0.7397 0.2282 0.6342 0.077 Uiso 1 1 calc R U . . .
H48B H 0.7914 0.1160 0.6897 0.077 Uiso 1 1 calc R U . . .
H48C H 0.8939 0.1632 0.6254 0.077 Uiso 1 1 calc R U . . .
P1 P 0.6771(2) 0.84416(18) 0.82834(11) 0.0248(5) Uani 0.519(3) 1 d . . P A 1
C22 C 0.804(2) 0.7264(17) 0.8073(9) 0.022(3) Uani 0.519(3) 1 d . U P A 1
C23 C 0.8829(10) 0.7431(7) 0.7459(5) 0.0186(18) Uani 0.519(3) 1 d . U P A 1
H23 H 0.8680 0.8090 0.7100 0.022 Uiso 0.519(3) 1 calc R U P A 1
C24 C 0.9890(8) 0.6516(7) 0.7422(4) 0.0217(15) Uani 0.519(3) 1 d . U P A 1
H24 H 1.0533 0.6432 0.7037 0.026 Uiso 0.519(3) 1 calc R U P A 1
C25 C 0.9813(14) 0.5711(9) 0.8093(7) 0.019(2) Uani 0.519(3) 1 d . U P A 1
C26 C 1.0646(9) 0.4723(7) 0.8340(5) 0.0253(17) Uani 0.519(3) 1 d . U P A 1
H26 H 1.1368 0.4453 0.8034 0.030 Uiso 0.519(3) 1 calc R U P A 1
C27 C 1.0518(18) 0.4147(14) 0.8949(8) 0.036(3) Uani 0.519(3) 1 d . U P A 1
H27 H 1.1137 0.3475 0.9109 0.044 Uiso 0.519(3) 1 calc R U P A 1
C28 C 0.9221(12) 0.4621(9) 0.9453(5) 0.038(2) Uani 0.519(3) 1 d . U P A 1
H28 H 0.9037 0.4215 0.9913 0.046 Uiso 0.519(3) 1 calc R U P A 1
C29 C 0.8411(9) 0.5626(7) 0.9186(4) 0.0277(16) Uani 0.519(3) 1 d . U P A 1
H29 H 0.7672 0.5930 0.9472 0.033 Uiso 0.519(3) 1 calc R U P A 1
C30 C 0.8657(11) 0.6212(8) 0.8498(5) 0.0218(17) Uani 0.519(3) 1 d . U P A 1
C31 C 0.4807(11) 0.6875(11) 0.8879(8) 0.059(4) Uani 0.519(3) 1 d . . P A 1
H31 H 0.5572 0.6341 0.9056 0.071 Uiso 0.519(3) 1 calc R U P A 1
C32 C 0.3469(15) 0.6581(12) 0.9003(9) 0.051(3) Uani 0.519(3) 1 d . U P A 1
H32 H 0.3334 0.5853 0.9281 0.062 Uiso 0.519(3) 1 calc R U P A 1
C33 C 0.2382(18) 0.7254(13) 0.8757(7) 0.043(2) Uani 0.519(3) 1 d . U P A 1
H33 H 0.1483 0.6995 0.8841 0.052 Uiso 0.519(3) 1 calc R U P A 1
C34 C 0.2511(19) 0.8325(14) 0.8380(8) 0.042(2) Uani 0.519(3) 1 d . U P A 1
H34 H 0.1711 0.8819 0.8205 0.051 Uiso 0.519(3) 1 calc R U P A 1
C35 C 0.3913(12) 0.8703(11) 0.8250(6) 0.040(2) Uani 0.519(3) 1 d . U P A 1
H35 H 0.4038 0.9454 0.8001 0.048 Uiso 0.519(3) 1 calc R U P A 1
C36 C 0.5052(10) 0.7937(10) 0.8499(6) 0.0310(17) Uani 0.519(3) 1 d . U P A 1
C37 C 0.7272(9) 0.8595(7) 0.9149(4) 0.0295(15) Uani 0.519(3) 1 d . U P A 1
C38 C 0.6287(11) 0.8875(8) 0.9659(5) 0.0385(17) Uani 0.519(3) 1 d . U P A 1
H38 H 0.5330 0.8878 0.9572 0.046 Uiso 0.519(3) 1 calc R U P A 1
C39 C 0.6596(14) 0.9154(11) 1.0294(6) 0.043(2) Uani 0.519(3) 1 d . U P A 1
H39 H 0.5881 0.9350 1.0626 0.052 Uiso 0.519(3) 1 calc R U P A 1
C40 C 0.7985(16) 0.9129(13) 1.0411(7) 0.042(2) Uani 0.519(3) 1 d . U P A 1
H40 H 0.8252 0.9365 1.0818 0.050 Uiso 0.519(3) 1 calc R U P A 1
C41 C 0.8982(16) 0.8768(17) 0.9944(8) 0.037(2) Uani 0.519(3) 1 d . U P A 1
H41 H 0.9929 0.8643 1.0073 0.045 Uiso 0.519(3) 1 calc R U P A 1
C42 C 0.8676(12) 0.8565(9) 0.9262(6) 0.0367(18) Uani 0.519(3) 1 d . U P A 1
H42 H 0.9390 0.8421 0.8918 0.044 Uiso 0.519(3) 1 calc R U P A 1
P1A P 0.6455(3) 0.6745(2) 0.92659(12) 0.0288(6) Uani 0.481(3) 1 d . . P A 2
C22A C 0.7693(11) 0.6594(8) 0.8525(5) 0.032(2) Uani 0.481(3) 1 d . U P A 2
C23A C 0.797(3) 0.737(3) 0.7930(12) 0.042(4) Uani 0.481(3) 1 d . U P A 2
H23A H 0.7439 0.8157 0.7809 0.050 Uiso 0.481(3) 1 calc R U P A 2
C24A C 0.9199(18) 0.6989(16) 0.7543(9) 0.053(3) Uani 0.481(3) 1 d . U P A 2
H24A H 0.9712 0.7471 0.7155 0.064 Uiso 0.481(3) 1 calc R U P A 2
C25A C 0.975(2) 0.6014(17) 0.7966(12) 0.053(3) Uani 0.481(3) 1 d . U P A 2
C26A C 1.1014(17) 0.5310(15) 0.7842(9) 0.077(3) Uani 0.481(3) 1 d . U P A 2
H26A H 1.1619 0.5472 0.7438 0.092 Uiso 0.481(3) 1 calc R U P A 2
C27A C 1.126(2) 0.4410(16) 0.8345(9) 0.077(4) Uani 0.481(3) 1 d . U P A 2
H27A H 1.2083 0.3904 0.8285 0.093 Uiso 0.481(3) 1 calc R U P A 2
C28A C 1.027(2) 0.405(2) 0.9086(12) 0.066(4) Uani 0.481(3) 1 d . U P A 2
H28A H 1.0510 0.3403 0.9440 0.080 Uiso 0.481(3) 1 calc R U P A 2
C29A C 0.9211(18) 0.4723(14) 0.9114(9) 0.062(3) Uani 0.481(3) 1 d . U P A 2
H29A H 0.8593 0.4587 0.9515 0.075 Uiso 0.481(3) 1 calc R U P A 2
C30A C 0.8834(15) 0.5706(13) 0.8580(8) 0.045(3) Uani 0.481(3) 1 d . U P A 2
C31A C 0.4745(11) 0.8661(10) 0.8526(5) 0.031(2) Uani 0.481(3) 1 d . . P A 2
H31A H 0.5513 0.9094 0.8510 0.038 Uiso 0.481(3) 1 calc R U P A 2
C32A C 0.4871(11) 0.7525(12) 0.8851(7) 0.0325(19) Uani 0.481(3) 1 d . U P A 2
C33A C 0.3719(16) 0.6934(12) 0.8860(8) 0.042(2) Uani 0.481(3) 1 d . U P A 2
H33A H 0.3756 0.6148 0.9080 0.051 Uiso 0.481(3) 1 calc R U P A 2
C34A C 0.2451(18) 0.7520(15) 0.8530(7) 0.037(2) Uani 0.481(3) 1 d . U P A 2
H34A H 0.1651 0.7128 0.8530 0.045 Uiso 0.481(3) 1 calc R U P A 2
C35A C 0.245(2) 0.8643(13) 0.8222(9) 0.040(2) Uani 0.481(3) 1 d . U P A 2
H35A H 0.1631 0.9040 0.8002 0.047 Uiso 0.481(3) 1 calc R U P A 2
C36A C 0.3517(12) 0.9184(10) 0.8220(6) 0.035(2) Uani 0.481(3) 1 d . U P A 2
H36A H 0.3464 0.9972 0.8001 0.041 Uiso 0.481(3) 1 calc R U P A 2
C37A C 0.7198(11) 0.7862(8) 0.9618(5) 0.0328(17) Uani 0.481(3) 1 d . U P A 2
C38A C 0.6421(12) 0.8402(9) 1.0109(6) 0.0410(19) Uani 0.481(3) 1 d . U P A 2
H38A H 0.5456 0.8325 1.0210 0.049 Uiso 0.481(3) 1 calc R U P A 2
C39A C 0.7133(18) 0.9070(12) 1.0451(7) 0.043(2) Uani 0.481(3) 1 d . U P A 2
H39A H 0.6621 0.9452 1.0792 0.052 Uiso 0.481(3) 1 calc R U P A 2
C40A C 0.8514(14) 0.9210(14) 1.0328(8) 0.040(2) Uani 0.481(3) 1 d . U P A 2
H40A H 0.8950 0.9603 1.0620 0.048 Uiso 0.481(3) 1 calc R U P A 2
C41A C 0.9288(18) 0.8798(19) 0.9792(8) 0.038(2) Uani 0.481(3) 1 d . U P A 2
H41A H 1.0208 0.8978 0.9647 0.046 Uiso 0.481(3) 1 calc R U P A 2
C42A C 0.8584(13) 0.8090(10) 0.9484(6) 0.0361(19) Uani 0.481(3) 1 d . U P A 2
H42A H 0.9106 0.7717 0.9142 0.043 Uiso 0.481(3) 1 calc R U P A 2


_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 C1 2.841(5) . ?
La1 N1 2.339(4) . ?
La1 C2 2.850(5) . ?
La1 C3 2.822(5) . ?
La1 C4 2.835(5) . ?
La1 C9 2.858(4) . ?
La1 C25 2.849(13) . ?
La1 C22A 2.852(9) . ?
La1 C23A 2.83(3) . ?
La1 C24A 2.746(15) . ?
La1 C25A 2.80(2) . ?
La1 C30A 2.853(12) . ?
C1 P2 1.808(5) . ?
C1 C2 1.390(7) . ?
C1 C9 1.404(7) . ?
Si1 N1 1.710(4) . ?
Si1 C43 1.876(5) . ?
Si1 C44 1.873(6) . ?
Si1 C45 1.871(6) . ?
N1 Si2 1.694(4) . ?
P2 C10 1.838(5) . ?
P2 C16 1.845(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.386(8) . ?
Si2 C46 1.873(6) . ?
Si2 C47 1.887(5) . ?
Si2 C48 1.870(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.471(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(8) . ?
C8 C9 1.453(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.406(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.331(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.401(8) . ?
C4 C9 1.429(7) . ?
C10 C11 1.382(7) . ?
C10 C15 1.430(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.360(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.375(8) . ?
C14 C15 1.380(8) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.395(7) . ?
C16 C21 1.376(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.398(7) . ?
C18 C19 1.367(8) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.378(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(7) . ?
C21 H21 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
P1 C22 1.82(2) . ?
P1 C36 1.830(10) . ?
P1 C37 1.832(8) . ?
C22 C23 1.37(2) . ?
C22 C30 1.45(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.405(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.471(14) . ?
C25 C26 1.364(13) . ?
C25 C30 1.451(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.260(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.64(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(17) . ?
C31 C36 1.377(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.30(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.361(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.47(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(16) . ?
C37 C38 1.382(13) . ?
C37 C42 1.383(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.36(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.45(2) . ?
C42 H42 0.9500 . ?
P1A C22A 1.827(10) . ?
P1A C32A 1.838(12) . ?
P1A C37A 1.844(10) . ?
C22A C23A 1.38(3) . ?
C22A C30A 1.420(15) . ?
C23A H23A 1.0000 . ?
C23A C24A 1.43(4) . ?
C24A H24A 1.0000 . ?
C24A C25A 1.36(3) . ?
C25A C26A 1.42(2) . ?
C25A C30A 1.46(3) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.32(2) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.69(3) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.22(3) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.44(2) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.374(17) . ?
C31A C36A 1.385(15) . ?
C32A C33A 1.386(19) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.46(2) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.357(18) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.28(2) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.376(14) . ?
C37A C42A 1.395(16) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.395(18) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.362(18) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.37(2) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.39(3) . ?
C42A H42A 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
C1 La1 C2 28.28(14) . . ?
C1 La1 C9 28.51(14) . . ?
C1 La1 C25 124.6(3) . . ?
C1 La1 C22A 124.0(2) . . ?
C1 La1 C30A 141.3(3) . . ?
N1 La1 C1 118.68(13) . . ?
N1 La1 C2 143.28(15) . . ?
N1 La1 C3 132.12(17) . . ?
N1 La1 C4 102.99(16) . . ?
N1 La1 C9 97.58(14) . . ?
N1 La1 C25 97.0(2) . . ?
N1 La1 C22A 117.3(2) . . ?
N1 La1 C23A 142.4(5) . . ?
N1 La1 C24A 131.9(4) . . ?
N1 La1 C25A 104.5(4) . . ?
N1 La1 C30A 96.1(3) . . ?
C2 La1 C9 45.71(15) . . ?
C2 La1 C22A 97.2(2) . . ?
C2 La1 C30A 120.6(3) . . ?
C3 La1 C1 48.42(14) . . ?
C3 La1 C2 28.27(16) . . ?
C3 La1 C4 30.14(17) . . ?
C3 La1 C9 48.08(15) . . ?
C3 La1 C25 129.1(2) . . ?
C3 La1 C22A 90.5(2) . . ?
C3 La1 C23A 77.9(6) . . ?
C3 La1 C30A 119.2(3) . . ?
C4 La1 C1 48.38(14) . . ?
C4 La1 C2 46.95(16) . . ?
C4 La1 C9 29.07(15) . . ?
C4 La1 C25 159.2(3) . . ?
C4 La1 C22A 115.2(2) . . ?
C4 La1 C30A 143.1(3) . . ?
C25 La1 C2 116.1(2) . . ?
C25 La1 C9 152.3(3) . . ?
C22A La1 C9 138.5(2) . . ?
C22A La1 C30A 28.8(3) . . ?
C23A La1 C1 98.0(5) . . ?
C23A La1 C2 74.2(5) . . ?
C23A La1 C4 107.8(7) . . ?
C23A La1 C9 119.8(5) . . ?
C23A La1 C22A 28.0(5) . . ?
C23A La1 C30A 46.4(6) . . ?
C24A La1 C1 92.9(4) . . ?
C24A La1 C2 79.8(4) . . ?
C24A La1 C3 95.9(4) . . ?
C24A La1 C4 124.8(4) . . ?
C24A La1 C9 121.1(4) . . ?
C24A La1 C22A 49.2(4) . . ?
C24A La1 C23A 29.7(7) . . ?
C24A La1 C25A 28.4(5) . . ?
C24A La1 C30A 49.0(5) . . ?
C25A La1 C1 117.5(5) . . ?
C25A La1 C2 108.1(4) . . ?
C25A La1 C3 122.3(4) . . ?
C25A La1 C4 152.3(4) . . ?
C25A La1 C9 145.8(5) . . ?
C25A La1 C22A 47.8(5) . . ?
C25A La1 C23A 46.0(8) . . ?
C25A La1 C30A 29.8(6) . . ?
C30A La1 C9 166.1(3) . . ?
P2 C1 La1 128.4(2) . . ?
C2 C1 La1 76.2(3) . . ?
C2 C1 P2 129.3(4) . . ?
C2 C1 C9 105.1(5) . . ?
C9 C1 La1 76.4(3) . . ?
C9 C1 P2 122.4(4) . . ?
N1 Si1 La1 37.23(12) . . ?
N1 Si1 C43 106.4(2) . . ?
N1 Si1 C44 113.0(3) . . ?
N1 Si1 C45 112.7(2) . . ?
C43 Si1 La1 69.20(17) . . ?
C44 Si1 La1 124.9(2) . . ?
C44 Si1 C43 106.3(3) . . ?
C45 Si1 La1 124.44(19) . . ?
C45 Si1 C43 108.8(3) . . ?
C45 Si1 C44 109.2(3) . . ?
Si1 N1 La1 116.52(19) . . ?
Si2 N1 La1 114.0(2) . . ?
Si2 N1 Si1 129.5(2) . . ?
C1 P2 C10 104.4(2) . . ?
C1 P2 C16 100.6(2) . . ?
C10 P2 C16 101.6(2) . . ?
La1 C2 H2 123.1 . . ?
C1 C2 La1 75.5(3) . . ?
C1 C2 H2 123.1 . . ?
C3 C2 La1 74.7(3) . . ?
C3 C2 C1 113.6(5) . . ?
C3 C2 H2 123.1 . . ?
N1 Si2 La1 38.94(13) . . ?
N1 Si2 C46 113.3(2) . . ?
N1 Si2 C47 105.4(2) . . ?
N1 Si2 C48 114.0(2) . . ?
C46 Si2 La1 124.14(19) . . ?
C46 Si2 C47 108.1(3) . . ?
C47 Si2 La1 66.50(15) . . ?
C48 Si2 La1 126.68(19) . . ?
C48 Si2 C46 108.4(3) . . ?
C48 Si2 C47 107.2(3) . . ?
La1 C3 H3 126.4 . . ?
C2 C3 La1 77.0(3) . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 104.9(4) . . ?
C4 C3 La1 75.4(3) . . ?
C4 C3 H3 126.4 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.7(6) . . ?
C9 C8 H8 120.6 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.9(6) . . ?
C6 C7 H7 120.1 . . ?
C7 C6 H6 117.4 . . ?
C5 C6 C7 125.3(7) . . ?
C5 C6 H6 117.4 . . ?
C6 C5 H5 122.2 . . ?
C6 C5 C4 115.5(6) . . ?
C4 C5 H5 122.2 . . ?
C3 C4 La1 74.4(3) . . ?
C5 C4 La1 116.0(4) . . ?
C5 C4 C3 129.8(5) . . ?
C5 C4 C9 124.3(6) . . ?
C9 C4 La1 76.4(3) . . ?
C9 C4 C3 105.9(5) . . ?
C1 C9 La1 75.0(3) . . ?
C1 C9 C8 133.4(5) . . ?
C1 C9 C4 110.4(5) . . ?
C8 C9 La1 115.9(3) . . ?
C4 C9 La1 74.6(3) . . ?
C4 C9 C8 116.3(5) . . ?
C11 C10 P2 125.2(4) . . ?
C11 C10 C15 119.0(5) . . ?
C15 C10 P2 115.7(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(6) . . ?
C13 C12 H12 120.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(5) . . ?
C14 C13 H13 119.1 . . ?
C10 C15 H15 120.3 . . ?
C14 C15 C10 119.5(5) . . ?
C14 C15 H15 120.3 . . ?
C17 C16 P2 122.4(4) . . ?
C21 C16 P2 119.2(4) . . ?
C21 C16 C17 118.1(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.5(5) . . ?
C16 C17 C18 121.0(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.6(5) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 109.5 . . ?
Si2 C48 H48B 109.5 . . ?
Si2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C22 P1 C36 109.9(7) . . ?
C22 P1 C37 102.8(6) . . ?
C36 P1 C37 100.9(4) . . ?
P1 C22 La1 125.2(10) . . ?
C23 C22 La1 77.2(10) . . ?
C23 C22 P1 119.1(12) . . ?
C23 C22 C30 107.0(17) . . ?
C30 C22 La1 75.1(9) . . ?
C30 C22 P1 132.2(13) . . ?
La1 C23 H23 118.2 . . ?
C22 C23 La1 75.5(10) . . ?
C22 C23 H23 123.9 . . ?
C22 C23 C24 112.2(12) . . ?
C24 C23 La1 73.9(5) . . ?
C24 C23 H23 123.9 . . ?
La1 C24 H24 113.4 . . ?
C23 C24 La1 77.9(5) . . ?
C23 C24 H24 126.6 . . ?
C23 C24 C25 106.8(8) . . ?
C25 C24 La1 74.6(6) . . ?
C25 C24 H24 126.6 . . ?
C24 C25 La1 75.5(6) . . ?
C26 C25 La1 116.0(8) . . ?
C26 C25 C24 130.5(12) . . ?
C26 C25 C30 123.9(11) . . ?
C30 C25 La1 76.5(7) . . ?
C30 C25 C24 105.6(8) . . ?
C25 C26 H26 117.9 . . ?
C27 C26 C25 124.2(13) . . ?
C27 C26 H26 117.9 . . ?
C26 C27 H27 121.8 . . ?
C26 C27 C28 116.3(14) . . ?
C28 C27 H27 121.8 . . ?
C27 C28 H28 121.2 . . ?
C29 C28 C27 117.7(9) . . ?
C29 C28 H28 121.2 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.3(9) . . ?
C30 C29 H29 119.3 . . ?
C22 C30 La1 75.8(9) . . ?
C22 C30 C25 108.3(12) . . ?
C25 C30 La1 74.1(7) . . ?
C29 C30 La1 117.0(6) . . ?
C29 C30 C22 135.0(13) . . ?
C29 C30 C25 116.6(9) . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C36 120.7(12) . . ?
C36 C31 H31 119.7 . . ?
C31 C32 H32 118.6 . . ?
C33 C32 C31 122.9(13) . . ?
C33 C32 H32 118.6 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(14) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(13) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.5(11) . . ?
C36 C35 H35 120.8 . . ?
C31 C36 P1 125.6(8) . . ?
C31 C36 C35 118.4(10) . . ?
C35 C36 P1 116.0(10) . . ?
C38 C37 P1 121.8(7) . . ?
C38 C37 C42 119.1(9) . . ?
C42 C37 P1 118.6(7) . . ?
C37 C38 H38 117.6 . . ?
C37 C38 C39 124.8(10) . . ?
C39 C38 H38 117.6 . . ?
C38 C39 H39 121.8 . . ?
C40 C39 C38 116.5(12) . . ?
C40 C39 H39 121.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(13) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 118.3 . . ?
C40 C41 C42 123.5(14) . . ?
C42 C41 H41 118.3 . . ?
C37 C42 C41 115.3(11) . . ?
C37 C42 H42 122.3 . . ?
C41 C42 H42 122.3 . . ?
C22A P1A C32A 103.6(5) . . ?
C22A P1A C37A 100.0(4) . . ?
C32A P1A C37A 103.4(5) . . ?
P1A C22A La1 127.7(5) . . ?
C23A C22A La1 75.0(13) . . ?
C23A C22A P1A 130.3(16) . . ?
C23A C22A C30A 106.4(18) . . ?
C30A C22A La1 75.7(6) . . ?
C30A C22A P1A 121.2(9) . . ?
La1 C23A H23A 123.7 . . ?
C22A C23A La1 77.0(14) . . ?
C22A C23A H23A 123.7 . . ?
C22A C23A C24A 112(2) . . ?
C24A C23A La1 72.0(14) . . ?
C24A C23A H23A 123.7 . . ?
La1 C24A H24A 126.2 . . ?
C23A C24A La1 78.3(14) . . ?
C23A C24A H24A 126.2 . . ?
C25A C24A La1 78.0(12) . . ?
C25A C24A C23A 104.0(19) . . ?
C25A C24A H24A 126.2 . . ?
C24A C25A La1 73.6(12) . . ?
C24A C25A C26A 127(2) . . ?
C24A C25A C30A 111.3(18) . . ?
C26A C25A La1 114.0(13) . . ?
C26A C25A C30A 121.4(17) . . ?
C30A C25A La1 77.1(11) . . ?
C25A C26A H26A 123.5 . . ?
C27A C26A C25A 112.9(19) . . ?
C27A C26A H26A 123.5 . . ?
C26A C27A H27A 116.3 . . ?
C26A C27A C28A 127.4(18) . . ?
C28A C27A H27A 116.3 . . ?
C27A C28A H28A 123.9 . . ?
C29A C28A C27A 112(2) . . ?
C29A C28A H28A 123.9 . . ?
C28A C29A H29A 117.8 . . ?
C28A C29A C30A 124(2) . . ?
C30A C29A H29A 117.8 . . ?
C22A C30A La1 75.5(6) . . ?
C22A C30A C25A 105.5(14) . . ?
C22A C30A C29A 132.8(14) . . ?
C25A C30A La1 73.0(11) . . ?
C29A C30A La1 119.9(9) . . ?
C29A C30A C25A 121.6(15) . . ?
C32A C31A H31A 119.5 . . ?
C32A C31A C36A 121.0(10) . . ?
C36A C31A H31A 119.5 . . ?
C31A C32A P1A 124.5(9) . . ?
C31A C32A C33A 117.1(11) . . ?
C33A C32A P1A 118.3(11) . . ?
C32A C33A H33A 120.1 . . ?
C32A C33A C34A 119.9(12) . . ?
C34A C33A H33A 120.1 . . ?
C33A C34A H34A 121.1 . . ?
C35A C34A C33A 117.9(14) . . ?
C35A C34A H34A 121.1 . . ?
C34A C35A H35A 119.1 . . ?
C36A C35A C34A 121.7(15) . . ?
C36A C35A H35A 119.1 . . ?
C31A C36A H36A 118.8 . . ?
C35A C36A C31A 122.4(12) . . ?
C35A C36A H36A 118.8 . . ?
C38A C37A P1A 119.2(8) . . ?
C38A C37A C42A 117.0(9) . . ?
C42A C37A P1A 123.2(8) . . ?
C37A C38A H38A 121.9 . . ?
C37A C38A C39A 116.1(11) . . ?
C39A C38A H38A 121.9 . . ?
C38A C39A H39A 117.8 . . ?
C40A C39A C38A 124.3(14) . . ?
C40A C39A H39A 117.8 . . ?
C39A C40A H40A 119.2 . . ?
C39A C40A C41A 121.6(15) . . ?
C41A C40A H40A 119.2 . . ?
C40A C41A H41A 123.7 . . ?
C40A C41A C42A 112.6(14) . . ?
C42A C41A H41A 123.7 . . ?
C37A C42A H42A 116.2 . . ?
C41A C42A C37A 127.6(12) . . ?
C41A C42A H42A 116.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 C1 P2 C10 -55.7(3) . . . . ?
La1 C1 P2 C16 -160.7(3) . . . . ?
La1 C1 C2 C3 -65.8(4) . . . . ?
La1 C1 C9 C8 -111.7(6) . . . . ?
La1 C1 C9 C4 66.9(3) . . . . ?
La1 Si1 N1 Si2 179.6(5) . . . . ?
La1 N1 Si2 C46 116.0(3) . . . . ?
La1 N1 Si2 C47 -2.0(3) . . . . ?
La1 N1 Si2 C48 -119.3(3) . . . . ?
La1 C2 C3 C4 -70.8(3) . . . . ?
La1 C3 C4 C5 111.1(6) . . . . ?
La1 C3 C4 C9 -70.5(3) . . . . ?
La1 C4 C9 C1 -67.2(3) . . . . ?
La1 C4 C9 C8 111.7(4) . . . . ?
La1 C22 C23 C24 -65.5(9) . . . . ?
La1 C22 C30 C25 67.6(9) . . . . ?
La1 C22 C30 C29 -114.2(13) . . . . ?
La1 C23 C24 C25 -69.7(7) . . . . ?
La1 C24 C25 C26 112.0(13) . . . . ?
La1 C24 C25 C30 -71.2(8) . . . . ?
La1 C25 C26 C27 -92.0(14) . . . . ?
La1 C25 C30 C22 -68.7(11) . . . . ?
La1 C25 C30 C29 112.7(8) . . . . ?
La1 C22A C23A C24A -64.1(18) . . . . ?
La1 C22A C30A C25A 67.4(11) . . . . ?
La1 C22A C30A C29A -117.6(16) . . . . ?
La1 C23A C24A C25A -74.3(14) . . . . ?
La1 C24A C25A C26A 108(2) . . . . ?
La1 C24A C25A C30A -68.7(15) . . . . ?
La1 C25A C26A C27A -91.7(16) . . . . ?
La1 C25A C30A C22A -69.2(8) . . . . ?
La1 C25A C30A C29A 115.1(13) . . . . ?
C1 P2 C10 C11 -68.9(5) . . . . ?
C1 P2 C10 C15 114.4(4) . . . . ?
C1 P2 C16 C17 -22.2(5) . . . . ?
C1 P2 C16 C21 164.8(4) . . . . ?
C1 C2 C3 La1 66.3(4) . . . . ?
C1 C2 C3 C4 -4.6(6) . . . . ?
Si1 N1 Si2 La1 -179.6(5) . . . . ?
Si1 N1 Si2 C46 -63.6(4) . . . . ?
Si1 N1 Si2 C47 178.3(3) . . . . ?
Si1 N1 Si2 C48 61.0(4) . . . . ?
P2 C1 C2 La1 -128.7(4) . . . . ?
P2 C1 C2 C3 165.4(4) . . . . ?
P2 C1 C9 La1 127.1(3) . . . . ?
P2 C1 C9 C8 15.4(8) . . . . ?
P2 C1 C9 C4 -166.0(3) . . . . ?
P2 C10 C11 C12 179.4(4) . . . . ?
P2 C10 C15 C14 178.8(4) . . . . ?
P2 C16 C17 C18 -169.3(4) . . . . ?
P2 C16 C21 C20 170.3(4) . . . . ?
C2 C1 P2 C10 49.2(5) . . . . ?
C2 C1 P2 C16 -55.8(5) . . . . ?
C2 C1 C9 La1 -71.4(3) . . . . ?
C2 C1 C9 C8 176.9(5) . . . . ?
C2 C1 C9 C4 -4.6(5) . . . . ?
C2 C3 C4 La1 72.0(3) . . . . ?
C2 C3 C4 C5 -177.0(5) . . . . ?
C2 C3 C4 C9 1.5(5) . . . . ?
C3 C4 C9 La1 69.1(3) . . . . ?
C3 C4 C9 C1 2.0(5) . . . . ?
C3 C4 C9 C8 -179.2(4) . . . . ?
C8 C7 C6 C5 0.4(10) . . . . ?
C7 C8 C9 La1 85.2(5) . . . . ?
C7 C8 C9 C1 178.9(5) . . . . ?
C7 C8 C9 C4 0.4(7) . . . . ?
C7 C6 C5 C4 -0.6(10) . . . . ?
C6 C5 C4 La1 -90.1(6) . . . . ?
C6 C5 C4 C3 178.9(6) . . . . ?
C6 C5 C4 C9 0.8(9) . . . . ?
C5 C4 C9 La1 -112.3(5) . . . . ?
C5 C4 C9 C1 -179.5(5) . . . . ?
C5 C4 C9 C8 -0.6(7) . . . . ?
C9 C1 P2 C10 -154.2(4) . . . . ?
C9 C1 P2 C16 100.7(4) . . . . ?
C9 C1 C2 La1 71.6(3) . . . . ?
C9 C1 C2 C3 5.8(6) . . . . ?
C9 C8 C7 C6 -0.3(8) . . . . ?
C10 P2 C16 C17 -129.5(4) . . . . ?
C10 P2 C16 C21 57.5(5) . . . . ?
C10 C11 C12 C13 3.2(8) . . . . ?
C11 C10 C15 C14 2.0(8) . . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
C13 C14 C15 C10 1.0(8) . . . . ?
C15 C10 C11 C12 -4.1(8) . . . . ?
C15 C14 C13 C12 -1.9(9) . . . . ?
C16 P2 C10 C11 35.4(5) . . . . ?
C16 P2 C10 C15 -141.3(4) . . . . ?
C18 C19 C20 C21 2.3(9) . . . . ?
C17 C16 C21 C20 -3.0(8) . . . . ?
C17 C18 C19 C20 -1.6(9) . . . . ?
C19 C18 C17 C16 -1.5(8) . . . . ?
C19 C20 C21 C16 0.1(9) . . . . ?
C21 C16 C17 C18 3.8(8) . . . . ?
C43 Si1 N1 La1 -1.6(3) . . . . ?
C43 Si1 N1 Si2 178.0(3) . . . . ?
C44 Si1 N1 La1 -117.9(3) . . . . ?
C44 Si1 N1 Si2 61.7(4) . . . . ?
C45 Si1 N1 La1 117.6(3) . . . . ?
C45 Si1 N1 Si2 -62.8(4) . . . . ?
P1 C22 C23 La1 -123.4(14) . . . . ?
P1 C22 C23 C24 171.0(10) . . . . ?
P1 C22 C30 La1 124.4(18) . . . . ?
P1 C22 C30 C25 -168.0(15) . . . . ?
P1 C22 C30 C29 10(3) . . . . ?
P1 C37 C38 C39 -171.1(9) . . . . ?
P1 C37 C42 C41 176.1(10) . . . . ?
C22 P1 C36 C31 39.0(13) . . . . ?
C22 P1 C36 C35 -140.6(9) . . . . ?
C22 P1 C37 C38 -144.0(9) . . . . ?
C22 P1 C37 C42 43.9(10) . . . . ?
C22 C23 C24 La1 66.5(12) . . . . ?
C22 C23 C24 C25 -3.2(14) . . . . ?
C23 C22 C30 La1 -71.3(12) . . . . ?
C23 C22 C30 C25 -3.6(18) . . . . ?
C23 C22 C30 C29 174.5(11) . . . . ?
C23 C24 C25 La1 72.0(6) . . . . ?
C23 C24 C25 C26 -176.1(13) . . . . ?
C23 C24 C25 C30 0.7(11) . . . . ?
C24 C25 C26 C27 175.2(13) . . . . ?
C24 C25 C30 La1 70.5(7) . . . . ?
C24 C25 C30 C22 1.8(15) . . . . ?
C24 C25 C30 C29 -176.8(8) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C26 C25 C30 La1 -112.5(12) . . . . ?
C26 C25 C30 C22 178.8(13) . . . . ?
C26 C25 C30 C29 0.3(17) . . . . ?
C26 C27 C28 C29 -2.4(19) . . . . ?
C27 C28 C29 C30 1.8(15) . . . . ?
C28 C29 C30 La1 84.2(10) . . . . ?
C28 C29 C30 C22 -178.8(15) . . . . ?
C28 C29 C30 C25 -0.8(14) . . . . ?
C30 C22 C23 La1 69.8(12) . . . . ?
C30 C22 C23 C24 4.3(18) . . . . ?
C30 C25 C26 C27 -1(2) . . . . ?
C31 C32 C33 C34 -3(2) . . . . ?
C32 C31 C36 P1 -179.2(11) . . . . ?
C32 C31 C36 C35 0(2) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C36 1.9(19) . . . . ?
C34 C35 C36 P1 177.3(10) . . . . ?
C34 C35 C36 C31 -2.3(17) . . . . ?
C36 P1 C22 La1 33.2(10) . . . . ?
C36 P1 C22 C23 127.9(14) . . . . ?
C36 P1 C22 C30 -69.2(19) . . . . ?
C36 P1 C37 C38 -30.5(9) . . . . ?
C36 P1 C37 C42 157.3(8) . . . . ?
C36 C31 C32 C33 2(2) . . . . ?
C37 P1 C22 La1 139.9(7) . . . . ?
C37 P1 C22 C23 -125.3(14) . . . . ?
C37 P1 C22 C30 37.5(19) . . . . ?
C37 P1 C36 C31 -69.1(11) . . . . ?
C37 P1 C36 C35 111.3(8) . . . . ?
C37 C38 C39 C40 -0.8(18) . . . . ?
C38 C37 C42 C41 3.7(16) . . . . ?
C38 C39 C40 C41 -5(2) . . . . ?
C39 C40 C41 C42 10(2) . . . . ?
C40 C41 C42 C37 -9(2) . . . . ?
C42 C37 C38 C39 0.9(16) . . . . ?
P1A C22A C23A La1 -127.0(12) . . . . ?
P1A C22A C23A C24A 168.9(12) . . . . ?
P1A C22A C30A La1 125.6(7) . . . . ?
P1A C22A C30A C25A -167.0(11) . . . . ?
P1A C22A C30A C29A 8(2) . . . . ?
P1A C32A C33A C34A -179.4(10) . . . . ?
P1A C37A C38A C39A 168.2(9) . . . . ?
P1A C37A C42A C41A -171.0(12) . . . . ?
C22A P1A C32A C31A -70.2(10) . . . . ?
C22A P1A C32A C33A 109.4(11) . . . . ?
C22A P1A C37A C38A 167.4(8) . . . . ?
C22A P1A C37A C42A -21.3(9) . . . . ?
C22A C23A C24A La1 67.1(19) . . . . ?
C22A C23A C24A C25A -7(3) . . . . ?
C23A C22A C30A La1 -69.2(14) . . . . ?
C23A C22A C30A C25A -1.8(19) . . . . ?
C23A C22A C30A C29A 173.2(18) . . . . ?
C23A C24A C25A La1 74.5(16) . . . . ?
C23A C24A C25A C26A -177(2) . . . . ?
C23A C24A C25A C30A 6(2) . . . . ?
C24A C25A C26A C27A -179(2) . . . . ?
C24A C25A C30A La1 66.5(15) . . . . ?
C24A C25A C30A C22A -3(2) . . . . ?
C24A C25A C30A C29A -178.4(14) . . . . ?
C25A C26A C27A C28A -1(3) . . . . ?
C26A C25A C30A La1 -110.5(19) . . . . ?
C26A C25A C30A C22A -179.7(16) . . . . ?
C26A C25A C30A C29A 5(3) . . . . ?
C26A C27A C28A C29A 2(3) . . . . ?
C27A C28A C29A C30A 0(3) . . . . ?
C28A C29A C30A La1 84(2) . . . . ?
C28A C29A C30A C22A -177.6(19) . . . . ?
C28A C29A C30A C25A -3(3) . . . . ?
C30A C22A C23A La1 69.7(9) . . . . ?
C30A C22A C23A C24A 6(2) . . . . ?
C30A C25A C26A C27A -2(3) . . . . ?
C31A C32A C33A C34A 0.3(18) . . . . ?
C32A P1A C22A La1 -60.6(7) . . . . ?
C32A P1A C22A C23A 42.4(19) . . . . ?
C32A P1A C22A C30A -156.5(10) . . . . ?
C32A P1A C37A C38A 60.8(9) . . . . ?
C32A P1A C37A C42A -128.0(9) . . . . ?
C32A C31A C36A C35A -0.2(18) . . . . ?
C32A C33A C34A C35A 0(2) . . . . ?
C33A C34A C35A C36A 0(2) . . . . ?
C34A C35A C36A C31A 0(2) . . . . ?
C36A C31A C32A P1A 179.5(8) . . . . ?
C36A C31A C32A C33A -0.1(17) . . . . ?
C37A P1A C22A La1 -167.2(5) . . . . ?
C37A P1A C22A C23A -64.2(18) . . . . ?
C37A P1A C22A C30A 97.0(9) . . . . ?
C37A P1A C32A C31A 33.8(11) . . . . ?
C37A P1A C32A C33A -146.6(10) . . . . ?
C37A C38A C39A C40A 0(2) . . . . ?
C38A C37A C42A C41A 0.4(19) . . . . ?
C38A C39A C40A C41A 7(2) . . . . ?
C39A C40A C41A C42A -10(2) . . . . ?
C40A C41A C42A C37A 6(2) . . . . ?
C42A C37A C38A C39A -3.6(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
