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#$Date: 2023-05-05 03:35:40 +0300 (Fri, 05 May 2023) $
#$Revision: 283123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131521.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131521
loop_
_publ_author_name
'Moinet, Eric C.'
'Tardif, Olivier'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Triisobutylaluminium-promoted formation of lanthanide hydrides.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5261
_journal_page_last               5264
_journal_paper_doi               10.1039/d3cc01330h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C95 H120 Al2 La3 N Si2'
_chemical_formula_weight         1802.78
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-16 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.983(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0290(7)
_cell_length_b                   28.770(2)
_cell_length_c                   16.0887(13)
_cell_measurement_reflns_used    6192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.255
_cell_volume                     4179.3(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36003
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.266
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6076
_refine_diff_density_max         3.259
_refine_diff_density_min         -3.027
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         8677
_refine_ls_number_restraints     2175
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0914P)²+36.5539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6521
_reflns_number_total             8677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01330h2.cif
_cod_data_source_block           3-4_em385_Mono_a
_cod_depositor_comments
'Adding full bibliography for 7131521--7131525.cif.'
_cod_original_cell_volume        4179.2(6)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7131521
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2420(12) 0.2909(3) 0.3729(6) 0.066(3) Uani 1 1 d DG U . . .
C2 C 1.1242(13) 0.2758(3) 0.4216(6) 0.062(3) Uani 1 1 d G U . . .
C3 C 1.0378(11) 0.3080(4) 0.4642(6) 0.069(3) Uani 1 1 d G U . . .
H3 H 0.9573 0.2977 0.4975 0.083 Uiso 1 1 calc R U . . .
C4 C 1.0692(13) 0.3552(3) 0.4581(6) 0.071(3) Uani 1 1 d G U . . .
H4 H 1.0102 0.3771 0.4872 0.086 Uiso 1 1 calc R U . . .
C5 C 1.1871(14) 0.3702(3) 0.4094(7) 0.071(3) Uani 1 1 d G U . . .
H5 H 1.2086 0.4024 0.4052 0.085 Uiso 1 1 calc R U . . .
C6 C 1.2735(12) 0.3380(4) 0.3668(6) 0.070(3) Uani 1 1 d G U . . .
H6 H 1.3540 0.3483 0.3335 0.084 Uiso 1 1 calc R U . . .
C25 C 0.563(3) 0.2761(4) 0.5898(14) 0.042(3) Uani 0.517(9) 1 d G U P A 1
C26 C 0.458(2) 0.3087(7) 0.5649(12) 0.044(3) Uani 0.517(9) 1 d G U P A 1
H26 H 0.3664 0.2988 0.5423 0.053 Uiso 0.517(9) 1 calc R U P A 1
C27 C 0.488(2) 0.3559(6) 0.5731(13) 0.044(3) Uani 0.517(9) 1 d G U P A 1
H27 H 0.4168 0.3782 0.5561 0.053 Uiso 0.517(9) 1 calc R U P A 1
C28 C 0.623(3) 0.3704(5) 0.6062(15) 0.044(4) Uani 0.517(9) 1 d G U P A 1
H28 H 0.6431 0.4026 0.6118 0.053 Uiso 0.517(9) 1 calc R U P A 1
C29 C 0.727(2) 0.3378(7) 0.6311(12) 0.043(3) Uani 0.517(9) 1 d G U P A 1
H29 H 0.8190 0.3477 0.6537 0.052 Uiso 0.517(9) 1 calc R U P A 1
C30 C 0.697(2) 0.2906(6) 0.6229(13) 0.043(3) Uani 0.517(9) 1 d G U P A 1
C32 C 0.168(3) 0.2902(7) 0.7085(11) 0.035(3) Uani 0.517(9) 1 d G U P A 1
C33 C 0.166(3) 0.3376(7) 0.6915(9) 0.034(3) Uani 0.517(9) 1 d G U P A 1
H33 H 0.1516 0.3482 0.6362 0.041 Uiso 0.517(9) 1 calc R U P A 1
C34 C 0.186(4) 0.3695(5) 0.7554(12) 0.037(3) Uani 0.517(9) 1 d G U P A 1
H34 H 0.1849 0.4019 0.7438 0.044 Uiso 0.517(9) 1 calc R U P A 1
C35 C 0.207(3) 0.3540(6) 0.8364(10) 0.036(3) Uani 0.517(9) 1 d G U P A 1
H35 H 0.2209 0.3758 0.8801 0.043 Uiso 0.517(9) 1 calc R U P A 1
C36 C 0.209(2) 0.3066(7) 0.8534(9) 0.035(3) Uani 0.517(9) 1 d G U P A 1
H36 H 0.2234 0.2960 0.9087 0.042 Uiso 0.517(9) 1 calc R U P A 1
C37 C 0.189(3) 0.2747(5) 0.7894(13) 0.035(3) Uani 0.517(9) 1 d G U P A 1
C7 C 1.318(3) 0.2500 0.3455(14) 0.069(4) Uani 1 2 d DS TU P . .
H7 H 1.4062 0.2500 0.3134 0.082 Uiso 1 2 calc R U P . .
C8 C 1.1882(13) 0.2089(4) 0.1018(6) 0.073(3) Uani 1 1 d DG U . . .
C9 C 1.2198(11) 0.1616(4) 0.1019(7) 0.075(3) Uani 1 1 d G U . . .
H9 H 1.3117 0.1508 0.1231 0.090 Uiso 1 1 calc R U . . .
C10 C 1.1169(14) 0.1301(3) 0.0710(7) 0.083(3) Uani 1 1 d G U . . .
H10 H 1.1385 0.0978 0.0710 0.100 Uiso 1 1 calc R U . . .
C11 C 0.9823(12) 0.1459(4) 0.0399(6) 0.084(3) Uani 1 1 d G U . . .
H11 H 0.9120 0.1244 0.0188 0.101 Uiso 1 1 calc R U . . .
C12 C 0.9507(11) 0.1932(4) 0.0398(6) 0.084(3) Uani 1 1 d G U . . .
H12 H 0.8587 0.2040 0.0186 0.101 Uiso 1 1 calc R U . . .
C13 C 1.0536(15) 0.2247(3) 0.0708(7) 0.074(3) Uani 1 1 d G U . . .
C14 C 1.267(3) 0.2500 0.1235(12) 0.074(4) Uani 1 2 d DS TU P . .
H14 H 1.3611 0.2500 0.1496 0.088 Uiso 1 2 calc R U P . .
C15 C 0.9094(16) 0.3435(5) 0.2627(11) 0.067(3) Uani 1 1 d . U . . .
H15A H 0.8805 0.3763 0.2632 0.080 Uiso 0.573(18) 1 calc R U P B 1
H15B H 0.9751 0.3371 0.3098 0.080 Uiso 0.573(18) 1 calc R U P B 1
H15C H 0.9612 0.3364 0.2107 0.080 Uiso 0.573(18) 1 calc R U P B 1
H15D H 0.9454 0.3309 0.3156 0.080 Uiso 0.427(18) 1 calc R U P B 2
H15E H 0.9914 0.3451 0.2229 0.080 Uiso 0.427(18) 1 calc R U P B 2
H15F H 0.8691 0.3747 0.2717 0.080 Uiso 0.427(18) 1 calc R U P B 2
H1 H 0.487(10) 0.410(4) 0.742(8) 0.05(3) Uiso 1 1 d . . . . .
H2 H 0.530(14) 0.2500 0.777(8) 0.06(6) Uiso 1 2 d DS . P . .
La1 La 0.48192(5) 0.32657(2) 0.75017(6) 0.02607(16) Uani 1 1 d D U . . .
La2 La 1.06173(14) 0.2500 0.24684(11) 0.0628(4) Uani 1 2 d S TU P B .
Al2 Al 0.4693(4) 0.46581(10) 0.7510(5) 0.0538(8) Uani 1 1 d . U . . .
N1 N 0.809(2) 0.2500 0.2692(9) 0.064(3) Uani 1 2 d S TU P . .
C16 C 0.672(5) 0.3136(11) 0.3888(16) 0.065(7) Uani 0.573(18) 1 d . U P B 1
H16A H 0.7542 0.3056 0.4255 0.097 Uiso 0.573(18) 1 calc R U P B 1
H16B H 0.5867 0.2936 0.4013 0.097 Uiso 0.573(18) 1 calc R U P B 1
H16C H 0.6437 0.3462 0.3976 0.097 Uiso 0.573(18) 1 calc R U P B 1
C17 C 0.602(4) 0.3199(11) 0.1856(16) 0.059(6) Uani 0.573(18) 1 d . U P B 1
H17A H 0.6566 0.3357 0.1411 0.089 Uiso 0.573(18) 1 calc R U P B 1
H17B H 0.5246 0.3406 0.2069 0.089 Uiso 0.573(18) 1 calc R U P B 1
H17C H 0.5567 0.2915 0.1636 0.089 Uiso 0.573(18) 1 calc R U P B 1
C24 C 0.796(5) 0.2500 0.836(2) 0.038(6) Uani 0.517(9) 2 d S TU P A 1
H24 H 0.8828 0.2500 0.8033 0.045 Uiso 0.517(9) 2 calc R U P A 1
C23 C 0.582(2) 0.2731(5) 0.9010(12) 0.034(4) Uani 0.517(9) 1 d G U P A 1
C22 C 0.480(2) 0.3046(7) 0.9321(11) 0.038(4) Uani 0.517(9) 1 d G U P A 1
H22 H 0.3892 0.2937 0.9554 0.046 Uiso 0.517(9) 1 calc R U P A 1
C21 C 0.509(2) 0.3520(6) 0.9291(14) 0.040(4) Uani 0.517(9) 1 d G U P A 1
H21 H 0.4385 0.3735 0.9503 0.048 Uiso 0.517(9) 1 calc R U P A 1
C20 C 0.641(3) 0.3679(5) 0.8950(16) 0.041(5) Uani 0.517(9) 1 d G U P A 1
H20 H 0.6608 0.4003 0.8930 0.049 Uiso 0.517(9) 1 calc R U P A 1
C19 C 0.744(2) 0.3365(8) 0.8640(12) 0.040(5) Uani 0.517(9) 1 d G U P A 1
H19 H 0.8339 0.3473 0.8407 0.048 Uiso 0.517(9) 1 calc R U P A 1
C18 C 0.714(2) 0.2890(7) 0.8670(12) 0.043(5) Uani 0.517(9) 1 d G U P A 1
C31 C 0.781(5) 0.2500 0.6367(19) 0.037(5) Uani 0.517(9) 2 d S TU P A 1
H31 H 0.8824 0.2500 0.6533 0.045 Uiso 0.517(9) 2 calc R U P A 1
C38 C 0.159(4) 0.2500 0.661(2) 0.035(6) Uani 0.517(9) 2 d S TU P A 1
H38 H 0.1475 0.2500 0.6023 0.042 Uiso 0.517(9) 2 calc R U P A 1
Si1 Si 0.7322(12) 0.3046(4) 0.2714(6) 0.054(3) Uani 0.573(18) 1 d . U P B 1
C16A C 0.591(6) 0.3170(16) 0.286(2) 0.073(8) Uani 0.427(18) 1 d . U P B 2
H16D H 0.5367 0.3433 0.2619 0.110 Uiso 0.427(18) 1 calc R U P B 2
H16E H 0.6236 0.3250 0.3421 0.110 Uiso 0.427(18) 1 calc R U P B 2
H16F H 0.5263 0.2897 0.2880 0.110 Uiso 0.427(18) 1 calc R U P B 2
C17A C 0.670(6) 0.3145(17) 0.130(2) 0.073(9) Uani 0.427(18) 1 d . U P B 2
H17D H 0.5861 0.3354 0.1401 0.109 Uiso 0.427(18) 1 calc R U P B 2
H17E H 0.6335 0.2852 0.1064 0.109 Uiso 0.427(18) 1 calc R U P B 2
H17F H 0.7388 0.3291 0.0908 0.109 Uiso 0.427(18) 1 calc R U P B 2
C24A C 0.463(5) 0.2500 0.941(2) 0.035(6) Uani 0.483(9) 2 d S TU P A 2
H24A H 0.3661 0.2500 0.9648 0.042 Uiso 0.483(9) 2 calc R U P A 2
C23A C 0.565(2) 0.2929(6) 0.9166(13) 0.038(4) Uani 0.483(9) 1 d G U P A 2
C22A C 0.546(2) 0.3406(7) 0.9257(14) 0.042(4) Uani 0.483(9) 1 d G U P A 2
H22A H 0.4693 0.3523 0.9600 0.050 Uiso 0.483(9) 1 calc R U P A 2
C21A C 0.640(3) 0.3712(5) 0.8845(15) 0.041(5) Uani 0.483(9) 1 d G U P A 2
H21A H 0.6274 0.4038 0.8908 0.049 Uiso 0.483(9) 1 calc R U P A 2
C20A C 0.753(2) 0.3541(6) 0.8343(12) 0.036(4) Uani 0.483(9) 1 d G U P A 2
H20A H 0.8173 0.3750 0.8062 0.043 Uiso 0.483(9) 1 calc R U P A 2
C19A C 0.772(2) 0.3064(7) 0.8252(11) 0.038(4) Uani 0.483(9) 1 d G U P A 2
H19A H 0.8490 0.2948 0.7908 0.045 Uiso 0.483(9) 1 calc R U P A 2
C18A C 0.678(3) 0.2759(5) 0.8663(13) 0.038(4) Uani 0.483(9) 1 d G U P A 2
C31A C 0.503(5) 0.2500 0.546(2) 0.044(6) Uani 0.483(9) 2 d S TU P A 2
H31A H 0.4319 0.2500 0.5023 0.053 Uiso 0.483(9) 2 calc R U P A 2
C30A C 0.771(2) 0.3103(7) 0.6539(11) 0.042(4) Uani 0.483(9) 1 d G U P A 2
H30A H 0.8569 0.3031 0.6851 0.050 Uiso 0.483(9) 1 calc R U P A 2
C29A C 0.733(2) 0.3565(6) 0.6393(12) 0.041(5) Uani 0.483(9) 1 d G U P A 2
H29A H 0.7936 0.3807 0.6604 0.049 Uiso 0.483(9) 1 calc R U P A 2
C28A C 0.607(3) 0.3671(5) 0.5937(13) 0.042(5) Uani 0.483(9) 1 d G U P A 2
H28A H 0.5810 0.3986 0.5837 0.051 Uiso 0.483(9) 1 calc R U P A 2
C27A C 0.518(2) 0.3316(7) 0.5628(12) 0.053(5) Uani 0.483(9) 1 d G U P A 2
H27A H 0.4317 0.3389 0.5316 0.063 Uiso 0.483(9) 1 calc R U P A 2
C26A C 0.556(3) 0.2855(6) 0.5774(14) 0.042(5) Uani 0.483(9) 1 d G U P A 2
C25A C 0.682(3) 0.2748(5) 0.6230(14) 0.043(3) Uani 0.483(9) 1 d G U P A 2
C32A C 0.191(4) 0.2768(11) 0.723(2) 0.048(5) Uani 0.483(9) 1 d . U P A 2
C33A C 0.181(3) 0.3066(12) 0.666(2) 0.045(5) Uani 0.483(9) 1 d . U P A 2
H33A H 0.1735 0.2966 0.6100 0.054 Uiso 0.483(9) 1 calc R U P A 2
C34A C 0.183(4) 0.3544(11) 0.684(2) 0.046(5) Uani 0.483(9) 1 d . U P A 2
H34A H 0.1857 0.3766 0.6405 0.055 Uiso 0.483(9) 1 calc R U P A 2
C35A C 0.179(5) 0.3686(10) 0.767(2) 0.049(5) Uani 0.483(9) 1 d . U P A 2
H35A H 0.1743 0.4009 0.7788 0.059 Uiso 0.483(9) 1 calc R U P A 2
C36A C 0.183(4) 0.3362(12) 0.834(2) 0.049(5) Uani 0.483(9) 1 d . U P A 2
H36A H 0.1801 0.3448 0.8907 0.059 Uiso 0.483(9) 1 calc R U P A 2
C37A C 0.191(5) 0.2837(13) 0.802(2) 0.044(5) Uani 0.483(9) 1 d . U P A 2
C38A C 0.187(5) 0.2500 0.865(3) 0.043(7) Uani 0.483(9) 2 d S TU P A 2
H38A H 0.1830 0.2500 0.9237 0.052 Uiso 0.483(9) 2 calc R U P A 2
Si2A Si 0.757(2) 0.3038(6) 0.2195(10) 0.067(4) Uani 0.427(18) 1 d . U P B 2
C1_1 C 0.317(7) 0.4890(14) 0.826(3) 0.091(7) Uani 0.363(13) 1 d D U P C 1
H1A_1 H 0.2235 0.4779 0.8005 0.109 Uiso 0.363(13) 1 calc R U P C 1
H1AB_1 H 0.3300 0.4699 0.8766 0.109 Uiso 0.363(13) 1 calc R U P C 1
C2_1 C 0.277(5) 0.5355(13) 0.859(3) 0.097(7) Uani 0.363(13) 1 d D U P C 1
H2_1 H 0.2056 0.5501 0.8194 0.116 Uiso 0.363(13) 1 calc R U P C 1
C3_1 C 0.413(6) 0.5646(17) 0.860(4) 0.101(10) Uani 0.363(13) 1 d D U P C 1
H3A_1 H 0.3897 0.5956 0.8819 0.151 Uiso 0.363(13) 1 calc R U P C 1
H3B_1 H 0.4882 0.5500 0.8957 0.151 Uiso 0.363(13) 1 calc R U P C 1
H3C_1 H 0.4521 0.5675 0.8035 0.151 Uiso 0.363(13) 1 calc R U P C 1
C4_1 C 0.204(7) 0.5342(17) 0.942(3) 0.099(10) Uani 0.363(13) 1 d D U P C 1
H4A_1 H 0.1809 0.5659 0.9602 0.148 Uiso 0.363(13) 1 calc R U P C 1
H4B_1 H 0.1124 0.5160 0.9387 0.148 Uiso 0.363(13) 1 calc R U P C 1
H4C_1 H 0.2709 0.5196 0.9826 0.148 Uiso 0.363(13) 1 calc R U P C 1
C1_2 C 0.659(4) 0.493(2) 0.708(3) 0.098(7) Uani 0.363(13) 1 d D U P C 1
H1A_2 H 0.6593 0.4887 0.6471 0.118 Uiso 0.363(13) 1 calc R U P C 1
H1AB_2 H 0.6553 0.5268 0.7187 0.118 Uiso 0.363(13) 1 calc R U P C 1
C2_2 C 0.805(4) 0.4760(13) 0.740(3) 0.102(7) Uani 0.363(13) 1 d D U P C 1
H2_2 H 0.8000 0.4416 0.7479 0.122 Uiso 0.363(13) 1 calc R U P C 1
C3_2 C 0.827(6) 0.499(2) 0.822(2) 0.111(9) Uani 0.363(13) 1 d D U P C 1
H3A_2 H 0.9219 0.4892 0.8455 0.167 Uiso 0.363(13) 1 calc R U P C 1
H3B_2 H 0.8273 0.5329 0.8143 0.167 Uiso 0.363(13) 1 calc R U P C 1
H3C_2 H 0.7464 0.4903 0.8594 0.167 Uiso 0.363(13) 1 calc R U P C 1
C4_2 C 0.929(4) 0.487(2) 0.681(3) 0.104(9) Uani 0.363(13) 1 d D U P C 1
H4A_2 H 0.9114 0.4714 0.6275 0.157 Uiso 0.363(13) 1 calc R U P C 1
H4B_2 H 0.9337 0.5207 0.6719 0.157 Uiso 0.363(13) 1 calc R U P C 1
H4C_2 H 1.0229 0.4762 0.7043 0.157 Uiso 0.363(13) 1 calc R U P C 1
C1_3 C 0.394(4) 0.4800(10) 0.643(3) 0.053(5) Uani 0.363(13) 1 d D U P C 1
H1A_3 H 0.4716 0.4726 0.6014 0.063 Uiso 0.363(13) 1 calc R U P C 1
H1AB_3 H 0.3090 0.4590 0.6315 0.063 Uiso 0.363(13) 1 calc R U P C 1
C2_3 C 0.343(3) 0.5284(10) 0.627(2) 0.051(5) Uani 0.363(13) 1 d D U P C 1
H2_3 H 0.2905 0.5396 0.6783 0.061 Uiso 0.363(13) 1 calc R U P C 1
C3_3 C 0.477(3) 0.5586(10) 0.614(2) 0.048(6) Uani 0.363(13) 1 d D U P C 1
H3A_3 H 0.4456 0.5907 0.6041 0.073 Uiso 0.363(13) 1 calc R U P C 1
H3B_3 H 0.5402 0.5575 0.6637 0.073 Uiso 0.363(13) 1 calc R U P C 1
H3C_3 H 0.5331 0.5472 0.5661 0.073 Uiso 0.363(13) 1 calc R U P C 1
C4_3 C 0.242(4) 0.5340(14) 0.555(3) 0.066(8) Uani 0.363(13) 1 d D U P C 1
H4A_3 H 0.2146 0.5668 0.5492 0.099 Uiso 0.363(13) 1 calc R U P C 1
H4B_3 H 0.2929 0.5237 0.5042 0.099 Uiso 0.363(13) 1 calc R U P C 1
H4C_3 H 0.1531 0.5152 0.5634 0.099 Uiso 0.363(13) 1 calc R U P C 1
C1_4 C 0.368(4) 0.4737(8) 0.8559(18) 0.076(5) Uani 0.637(13) 1 d D U P C 2
H1A_4 H 0.2917 0.4489 0.8572 0.091 Uiso 0.637(13) 1 calc R U P C 2
H1AB_4 H 0.4414 0.4652 0.8989 0.091 Uiso 0.637(13) 1 calc R U P C 2
C2_4 C 0.293(3) 0.5155(8) 0.8883(16) 0.084(5) Uani 0.637(13) 1 d D U P C 2
H2_4 H 0.2238 0.5267 0.8440 0.100 Uiso 0.637(13) 1 calc R U P C 2
C3_4 C 0.405(4) 0.5531(9) 0.902(2) 0.101(8) Uani 0.637(13) 1 d D U P C 2
H3A_4 H 0.3550 0.5809 0.9239 0.151 Uiso 0.637(13) 1 calc R U P C 2
H3B_4 H 0.4785 0.5424 0.9428 0.151 Uiso 0.637(13) 1 calc R U P C 2
H3C_4 H 0.4538 0.5606 0.8498 0.151 Uiso 0.637(13) 1 calc R U P C 2
C4_4 C 0.203(4) 0.5089(11) 0.9656(18) 0.097(8) Uani 0.637(13) 1 d D U P C 2
H4A_4 H 0.1582 0.5385 0.9818 0.145 Uiso 0.637(13) 1 calc R U P C 2
H4B_4 H 0.1249 0.4860 0.9551 0.145 Uiso 0.637(13) 1 calc R U P C 2
H4C_4 H 0.2673 0.4977 1.0104 0.145 Uiso 0.637(13) 1 calc R U P C 2
C1_5 C 0.662(3) 0.4955(11) 0.780(2) 0.088(5) Uani 0.637(13) 1 d D U P C 2
H1A_5 H 0.6376 0.5261 0.8049 0.105 Uiso 0.637(13) 1 calc R U P C 2
H1AB_5 H 0.7050 0.4766 0.8256 0.105 Uiso 0.637(13) 1 calc R U P C 2
C2_5 C 0.786(2) 0.5043(7) 0.7211(16) 0.090(5) Uani 0.637(13) 1 d D U P C 2
H2_5 H 0.7424 0.5120 0.6656 0.108 Uiso 0.637(13) 1 calc R U P C 2
C3_5 C 0.871(3) 0.4596(7) 0.714(2) 0.092(7) Uani 0.637(13) 1 d D U P C 2
H3A_5 H 0.9534 0.4639 0.6750 0.138 Uiso 0.637(13) 1 calc R U P C 2
H3B_5 H 0.9087 0.4507 0.7683 0.138 Uiso 0.637(13) 1 calc R U P C 2
H3C_5 H 0.8048 0.4352 0.6927 0.138 Uiso 0.637(13) 1 calc R U P C 2
C4_5 C 0.884(2) 0.5433(7) 0.747(3) 0.100(7) Uani 0.637(13) 1 d D U P C 2
H4A_5 H 0.9626 0.5474 0.7054 0.150 Uiso 0.637(13) 1 calc R U P C 2
H4B_5 H 0.8257 0.5720 0.7507 0.150 Uiso 0.637(13) 1 calc R U P C 2
H4C_5 H 0.9280 0.5363 0.8009 0.150 Uiso 0.637(13) 1 calc R U P C 2
C1_6 C 0.327(3) 0.4738(7) 0.6412(17) 0.064(5) Uani 0.637(13) 1 d D U P C 2
H1A_6 H 0.3505 0.4474 0.6040 0.077 Uiso 0.637(13) 1 calc R U P C 2
H1AB_6 H 0.2241 0.4690 0.6606 0.077 Uiso 0.637(13) 1 calc R U P C 2
C2_6 C 0.325(3) 0.5157(6) 0.5885(13) 0.070(4) Uani 0.637(13) 1 d D U P C 2
H2_6 H 0.4254 0.5176 0.5631 0.084 Uiso 0.637(13) 1 calc R U P C 2
C3_6 C 0.307(3) 0.5589(7) 0.6375(16) 0.081(6) Uani 0.637(13) 1 d D U P C 2
H3A_6 H 0.3058 0.5857 0.5998 0.121 Uiso 0.637(13) 1 calc R U P C 2
H3B_6 H 0.2134 0.5577 0.6684 0.121 Uiso 0.637(13) 1 calc R U P C 2
H3C_6 H 0.3895 0.5619 0.6765 0.121 Uiso 0.637(13) 1 calc R U P C 2
C4_6 C 0.219(3) 0.5148(10) 0.5172(15) 0.078(7) Uani 0.637(13) 1 d D U P C 2
H4A_6 H 0.2258 0.5441 0.4864 0.117 Uiso 0.637(13) 1 calc R U P C 2
H4B_6 H 0.2433 0.4889 0.4802 0.117 Uiso 0.637(13) 1 calc R U P C 2
H4C_6 H 0.1175 0.5110 0.5382 0.117 Uiso 0.637(13) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.0 . . ?
C2 C1 C7 106.5(10) . . ?
C6 C1 C7 133.1(11) . . ?
C2 C1 La2 80.6(4) . . ?
C6 C1 La2 117.9(5) . . ?
C7 C1 La2 73.4(11) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C2 131.7 . 4_565 ?
C1 C2 C2 108.1 . 4_565 ?
C3 C2 La2 121.8(5) . . ?
C1 C2 La2 71.9(4) . . ?
C2 C2 La2 75.5(4) 4_565 . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C25 132.5(7) . 4_565 ?
C30 C25 C25 107.5(7) . 4_565 ?
C26 C25 La1 76.1(6) . . ?
C30 C25 La1 75.0(6) . . ?
C25 C25 La1 118.5(3) 4_565 . ?
C27 C26 C25 120.0 . . ?
C27 C26 La1 74.2(8) . . ?
C25 C26 La1 77.5(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
La1 C26 H26 119.3 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 La1 79.1(8) . . ?
C28 C27 La1 74.6(7) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
La1 C27 H27 117.1 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 La1 77.0(7) . . ?
C27 C28 La1 78.1(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
La1 C28 H28 115.5 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 La1 79.0(8) . . ?
C28 C29 La1 75.6(7) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
La1 C29 H29 116.1 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 134(2) . . ?
C25 C30 C31 106(2) . . ?
C29 C30 La1 74.0(8) . . ?
C25 C30 La1 78.5(7) . . ?
C31 C30 La1 121.7(15) . . ?
C38 C32 C33 135(2) . . ?
C38 C32 C37 105(2) . . ?
C33 C32 C37 120.0 . . ?
C38 C32 La1 117.0(19) . . ?
C33 C32 La1 73.8(10) . . ?
C37 C32 La1 77.2(7) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 La1 73.5(9) . . ?
C32 C33 La1 80.0(10) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
La1 C33 H33 117.2 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 La1 79.6(8) . . ?
C35 C34 La1 76.5(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
La1 C34 H34 114.5 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 La1 76.2(7) . . ?
C36 C35 La1 79.7(10) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
La1 C35 H35 114.6 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 La1 73.4(10) . . ?
C37 C36 La1 79.9(8) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
La1 C36 H36 117.5 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 C37 131.3 . 4_565 ?
C32 C37 C37 108.7 . 4_565 ?
C36 C37 La1 74.0(8) . . ?
C32 C37 La1 76.9(7) . . ?
C37 C37 La1 118.7(9) 4_565 . ?
C1 C7 C1 110.6(17) . 4_565 ?
C1 C7 La2 77.3(11) . . ?
C1 C7 La2 77.3(11) 4_565 . ?
C1 C7 H7 124.7 . . ?
C1 C7 H7 124.7 4_565 . ?
La2 C7 H7 112.7 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C14 135.3(12) . . ?
C13 C8 C14 104.6(12) . . ?
C9 C8 La2 119.1(5) . . ?
C13 C8 La2 79.0(5) . . ?
C14 C8 La2 69.8(10) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 C13 130.7 . 4_565 ?
C8 C13 C13 109.1 . 4_565 ?
C12 C13 La2 121.7(5) . . ?
C8 C13 La2 73.2(5) . . ?
C13 C13 La2 75.6(4) 4_565 . ?
C8 C14 C8 112(2) . 4_565 ?
C8 C14 La2 80.8(10) . . ?
C8 C14 La2 80.8(10) 4_565 . ?
C8 C14 H14 123.8 . . ?
C8 C14 H14 123.8 4_565 . ?
La2 C14 H14 106.8 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2A C15 H15D 109.5 . . ?
Si2A C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
Si2A C15 H15F 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C21A La1 C20A 27.7(2) . . ?
C21A La1 C22A 27.7(2) . . ?
C20A La1 C22A 48.9(3) . . ?
C21A La1 C19A 48.7(3) . . ?
C20A La1 C19A 27.49(17) . . ?
C22A La1 C19A 56.7(3) . . ?
C21A La1 C23A 48.7(3) . . ?
C20A La1 C23A 56.7(3) . . ?
C22A La1 C23A 27.45(19) . . ?
C19A La1 C23A 48.3(3) . . ?
C28 La1 C29 27.38(19) . . ?
C21A La1 C18A 56.7(3) . . ?
C20A La1 C18A 48.4(3) . . ?
C22A La1 C18A 48.4(3) . . ?
C19A La1 C18A 27.25(18) . . ?
C23A La1 C18A 27.23(19) . . ?
C28 La1 C34 103.6(6) . . ?
C29 La1 C34 130.9(5) . . ?
C28 La1 C35 128.4(6) . . ?
C29 La1 C35 155.3(6) . . ?
C34 La1 C35 27.3(2) . . ?
C28 La1 C27 27.25(18) . . ?
C29 La1 C27 48.0(3) . . ?
C34 La1 C27 85.7(5) . . ?
C35 La1 C27 113.0(5) . . ?
C28 La1 C21 128.5(4) . . ?
C29 La1 C21 122.7(5) . . ?
C34 La1 C21 86.7(5) . . ?
C35 La1 C21 63.2(5) . . ?
C27 La1 C21 148.7(4) . . ?
C21A La1 H1 66(3) . . ?
C20A La1 H1 75(3) . . ?
C22A La1 H1 85(3) . . ?
C19A La1 H1 102(3) . . ?
C28 La1 H1 61(3) . . ?
C23A La1 H1 112(3) . . ?
C29 La1 H1 81(3) . . ?
C18A La1 H1 121(3) . . ?
C34 La1 H1 66(2) . . ?
C35 La1 H1 77(2) . . ?
C27 La1 H1 70(3) . . ?
C21 La1 H1 79(3) . . ?
C21A La1 H2 101.2(19) . . ?
C20A La1 H2 91(2) . . ?
C22A La1 H2 85(3) . . ?
C19A La1 H2 64(2) . . ?
C28 La1 H2 119(4) . . ?
C23A La1 H2 58(3) . . ?
C29 La1 H2 95(4) . . ?
C18A La1 H2 45.0(18) . . ?
C34 La1 H2 125(3) . . ?
C35 La1 H2 109(4) . . ?
C27 La1 H2 117(3) . . ?
C21 La1 H2 92(3) . . ?
H1 La1 H2 166(3) . . ?
N1 La2 C14 142.0(6) . . ?
N1 La2 C7 136.5(6) . . ?
C14 La2 C7 81.4(7) . . ?
N1 La2 C8 121.5(4) . . ?
C14 La2 C8 29.5(3) . . ?
C7 La2 C8 97.6(5) . . ?
N1 La2 C8 121.5(4) . 4_565 ?
C14 La2 C8 29.5(3) . 4_565 ?
C7 La2 C8 97.6(5) . 4_565 ?
C8 La2 C8 49.0(4) . 4_565 ?
N1 La2 C1 116.9(4) . . ?
C14 La2 C1 97.5(5) . . ?
C7 La2 C1 29.3(3) . . ?
C8 La2 C1 121.6(3) . . ?
C8 La2 C1 100.5(4) 4_565 . ?
N1 La2 C1 116.9(4) . 4_565 ?
C14 La2 C1 97.5(5) . 4_565 ?
C7 La2 C1 29.3(3) . 4_565 ?
C8 La2 C1 100.5(4) . 4_565 ?
C8 La2 C1 121.6(3) 4_565 4_565 ?
C1 La2 C1 48.6(4) . 4_565 ?
N1 La2 C13 97.3(6) . 4_565 ?
C14 La2 C13 46.3(6) . 4_565 ?
C7 La2 C13 124.7(6) . 4_565 ?
C8 La2 C13 47.3(3) . 4_565 ?
C8 La2 C13 27.8(2) 4_565 4_565 ?
C1 La2 C13 126.9(4) . 4_565 ?
C1 La2 C13 143.6(5) 4_565 4_565 ?
N1 La2 C13 97.3(5) . . ?
C14 La2 C13 46.3(5) . . ?
C7 La2 C13 124.7(5) . . ?
C8 La2 C13 27.80(9) . . ?
C8 La2 C13 47.3(3) 4_565 . ?
C1 La2 C13 143.6(4) . . ?
C1 La2 C13 126.9(3) 4_565 . ?
C13 La2 C13 28.8(4) 4_565 . ?
N1 La2 C2 92.3(5) . 4_565 ?
C14 La2 C2 124.3(6) . 4_565 ?
C7 La2 C2 46.0(5) . 4_565 ?
C8 La2 C2 126.6(4) . 4_565 ?
C8 La2 C2 143.5(5) 4_565 4_565 ?
C1 La2 C2 47.2(3) . 4_565 ?
C1 La2 C2 27.6(2) 4_565 4_565 ?
C13 La2 C2 170.5(6) 4_565 4_565 ?
C13 La2 C2 149.5(2) . 4_565 ?
N1 La2 C2 92.3(4) . . ?
C14 La2 C2 124.3(5) . . ?
C7 La2 C2 46.0(4) . . ?
C8 La2 C2 143.5(4) . . ?
C8 La2 C2 126.6(3) 4_565 . ?
C1 La2 C2 27.56(9) . . ?
C1 La2 C2 47.2(3) 4_565 . ?
C13 La2 C2 149.5(3) 4_565 . ?
C13 La2 C2 170.5(4) . . ?
C2 La2 C2 29.1(3) 4_565 . ?
N1 La2 C15 62.5(3) . 4_565 ?
C14 La2 C15 111.8(3) . 4_565 ?
C7 La2 C15 109.1(4) . 4_565 ?
C8 La2 C15 83.3(4) . 4_565 ?
C8 La2 C15 128.2(4) 4_565 4_565 ?
C1 La2 C15 124.4(4) . 4_565 ?
C1 La2 C15 80.4(4) 4_565 4_565 ?
C13 La2 C15 106.9(4) 4_565 4_565 ?
C13 La2 C15 81.3(4) . 4_565 ?
C2 La2 C15 77.5(4) 4_565 4_565 ?
C2 La2 C15 103.3(4) . 4_565 ?
C1_3 Al2 C1_1 104(2) . . ?
C1_4 Al2 C1_5 99.1(14) . . ?
C1_3 Al2 C1_2 84.8(18) . . ?
C1_1 Al2 C1_2 133(2) . . ?
C1_4 Al2 C1_6 114.4(12) . . ?
C1_5 Al2 C1_6 130.9(12) . . ?
C1_3 Al2 H1 100(5) . . ?
C1_4 Al2 H1 104(4) . . ?
C1_1 Al2 H1 118(4) . . ?
C1_5 Al2 H1 111(4) . . ?
C1_2 Al2 H1 106(4) . . ?
C1_6 Al2 H1 95(5) . . ?
Si1 N1 Si1 132.2(13) . 4_565 ?
Si2A N1 Si2A 118.0(15) 4_565 . ?
Si1 N1 La2 113.8(6) . . ?
Si1 N1 La2 113.8(6) 4_565 . ?
Si2A N1 La2 100.9(8) 4_565 . ?
Si2A N1 La2 100.9(8) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C24 C18 104(3) . 4_565 ?
C18 C24 H24 128.2 . . ?
C18 C24 H24 128.2 4_565 . ?
C23 C23 C22 130.7(7) 4_565 . ?
C23 C23 C18 109.2(7) 4_565 . ?
C22 C23 C18 120.0 . . ?
C23 C23 La1 120.7(3) 4_565 . ?
C22 C23 La1 75.9(7) . . ?
C18 C23 La1 76.8(6) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 La1 76.0(8) . . ?
C23 C22 La1 77.4(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
La1 C22 H22 117.5 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 La1 77.1(7) . . ?
C20 C21 La1 76.7(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
La1 C21 H21 116.9 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 La1 77.3(7) . . ?
C21 C20 La1 76.3(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
La1 C20 H20 117.1 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 La1 75.8(7) . . ?
C18 C19 La1 77.2(8) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
La1 C19 H19 117.8 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C24 131.4(19) . . ?
C23 C18 C24 108.5(19) . . ?
C19 C18 La1 76.1(8) . . ?
C23 C18 La1 76.5(6) . . ?
C24 C18 La1 115.0(18) . . ?
C30 C31 C30 112(4) 4_565 . ?
C30 C31 H31 124.1 4_565 . ?
C30 C31 H31 124.1 . . ?
C32 C38 C32 113(3) . 4_565 ?
C32 C38 H38 123.5 . . ?
C32 C38 H38 123.5 4_565 . ?
N1 Si1 C17 117.1(12) . . ?
N1 Si1 C15 100.9(9) . . ?
C17 Si1 C15 109.1(11) . . ?
N1 Si1 C16 104.5(12) . . ?
C17 Si1 C16 120.0(16) . . ?
C15 Si1 C16 102.6(13) . . ?
N1 Si1 La2 38.6(6) . . ?
C17 Si1 La2 125.2(10) . . ?
C15 Si1 La2 62.5(5) . . ?
C16 Si1 La2 114.5(13) . . ?
Si2A C16A H16D 109.5 . . ?
Si2A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
Si2A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Si2A C17A H17D 109.5 . . ?
Si2A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
Si2A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C23A C24A C23A 102(3) . 4_565 ?
C23A C24A H24A 129.2 . . ?
C23A C24A H24A 129.2 4_565 . ?
C22A C23A C18A 120.0 . . ?
C22A C23A C24A 131.9(17) . . ?
C18A C23A C24A 107.2(17) . . ?
C22A C23A La1 75.0(8) . . ?
C18A C23A La1 77.0(7) . . ?
C24A C23A La1 109.5(16) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A La1 77.6(8) . . ?
C21A C22A La1 75.4(7) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
La1 C22A H22A 117.8 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A La1 76.7(7) . . ?
C22A C21A La1 76.9(7) . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
La1 C21A H21A 117.2 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A La1 77.6(8) . . ?
C21A C20A La1 75.5(8) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
La1 C20A H20A 117.7 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A La1 74.9(8) . . ?
C18A C19A La1 77.1(7) . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
La1 C19A H19A 118.9 . . ?
C19A C18A C23A 120.0 . . ?
C19A C18A C18A 129.3 . 4_565 ?
C23A C18A C18A 110.7 . 4_565 ?
C19A C18A La1 75.7(7) . . ?
C23A C18A La1 75.8(7) . . ?
C18A C18A La1 119.5(7) 4_565 . ?
C26A C31A C26A 111(5) 4_565 . ?
C26A C31A H31A 124.3 4_565 . ?
C26A C31A H31A 124.3 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A La1 74.5(7) . . ?
C25A C30A La1 78.6(7) . . ?
C29A C30A H30A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
La1 C30A H30A 117.7 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A La1 76.0(7) . . ?
C30A C29A La1 79.1(7) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
La1 C29A H29A 115.6 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A La1 78.4(7) . . ?
C29A C28A La1 77.3(7) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
La1 C28A H28A 115.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A La1 75.0(7) . . ?
C26A C27A La1 79.2(7) . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
La1 C27A H27A 116.5 . . ?
C31A C26A C25A 111(3) . . ?
C31A C26A C27A 129(3) . . ?
C25A C26A C27A 120.0 . . ?
C31A C26A La1 127(2) . . ?
C25A C26A La1 77.7(6) . . ?
C27A C26A La1 74.6(7) . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A C25A 102.7 . 4_565 ?
C30A C25A C25A 137.3 . 4_565 ?
C26A C25A La1 76.4(6) . . ?
C30A C25A La1 75.4(7) . . ?
C25A C25A La1 118.6(7) 4_565 . ?
C33A C32A C37A 128(4) . . ?
C33A C32A C32A 133(2) . 4_565 ?
C37A C32A C32A 99(2) . 4_565 ?
C33A C32A La1 81(2) . . ?
C37A C32A La1 77(2) . . ?
C32A C32A La1 118.2(6) 4_565 . ?
C32A C33A C34A 121(3) . . ?
C32A C33A La1 75(2) . . ?
C34A C33A La1 73.8(17) . . ?
C32A C33A H33A 119.5 . . ?
C34A C33A H33A 119.5 . . ?
La1 C33A H33A 122.6 . . ?
C35A C34A C33A 119(3) . . ?
C35A C34A La1 76.2(18) . . ?
C33A C34A La1 79.6(17) . . ?
C35A C34A H34A 120.5 . . ?
C33A C34A H34A 120.5 . . ?
La1 C34A H34A 114.4 . . ?
C34A C35A C36A 122(3) . . ?
C34A C35A La1 77.1(17) . . ?
C36A C35A La1 77.5(17) . . ?
C34A C35A H35A 119.0 . . ?
C36A C35A H35A 119.0 . . ?
La1 C35A H35A 117.0 . . ?
C35A C36A C37A 112(3) . . ?
C35A C36A La1 75.2(18) . . ?
C37A C36A La1 74(2) . . ?
C35A C36A H36A 124.0 . . ?
C37A C36A H36A 124.0 . . ?
La1 C36A H36A 118.3 . . ?
C32A C37A C38A 127(4) . . ?
C32A C37A C36A 118(3) . . ?
C38A C37A C36A 115(3) . . ?
C32A C37A C37A 81(2) . 4_565 ?
C38A C37A C37A 46.4(19) . 4_565 ?
C36A C37A C37A 160.9(18) . 4_565 ?
C32A C37A La1 78(2) . . ?
C38A C37A La1 120(3) . . ?
C36A C37A La1 75.2(19) . . ?
C37A C37A La1 114.2(7) 4_565 . ?
C37A C38A C37A 87(4) 4_565 . ?
C37A C38A H38A 136.4 4_565 . ?
C37A C38A H38A 136.4 . . ?
C17A Si2A N1 132(2) . . ?
C17A Si2A C16A 94(3) . . ?
N1 Si2A C16A 97.5(16) . . ?
C17A Si2A C15 123(2) . . ?
N1 Si2A C15 99.4(11) . . ?
C16A Si2A C15 104.2(17) . . ?
C17A Si2A La2 128.0(19) . . ?
N1 Si2A La2 45.3(7) . . ?
C16A Si2A La2 135.2(16) . . ?
C15 Si2A La2 67.7(7) . . ?
C2_1 C1_1 Al2 135(3) . . ?
C2_1 C1_1 H1A_1 103.5 . . ?
Al2 C1_1 H1A_1 103.5 . . ?
C2_1 C1_1 H1AB_1 103.5 . . ?
Al2 C1_1 H1AB_1 103.5 . . ?
H1A_1 C1_1 H1AB_1 105.3 . . ?
C1_1 C2_1 C4_1 114(2) . . ?
C1_1 C2_1 C3_1 108(2) . . ?
C4_1 C2_1 C3_1 112(2) . . ?
C1_1 C2_1 H2_1 107.6 . . ?
C4_1 C2_1 H2_1 107.6 . . ?
C3_1 C2_1 H2_1 107.6 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C2_1 C4_1 H4A_1 109.5 . . ?
C2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C2_2 C1_2 Al2 121(3) . . ?
C2_2 C1_2 H1A_2 107.1 . . ?
Al2 C1_2 H1A_2 107.1 . . ?
C2_2 C1_2 H1AB_2 107.1 . . ?
Al2 C1_2 H1AB_2 107.1 . . ?
H1A_2 C1_2 H1AB_2 106.8 . . ?
C3_2 C2_2 C1_2 106(2) . . ?
C3_2 C2_2 C4_2 111(2) . . ?
C1_2 C2_2 C4_2 112(2) . . ?
C3_2 C2_2 H2_2 109.1 . . ?
C1_2 C2_2 H2_2 109.1 . . ?
C4_2 C2_2 H2_2 109.1 . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 C4_2 H4A_2 109.5 . . ?
C2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_3 C1_3 Al2 117(3) . . ?
C2_3 C1_3 H1A_3 108.0 . . ?
Al2 C1_3 H1A_3 108.0 . . ?
C2_3 C1_3 H1AB_3 108.0 . . ?
Al2 C1_3 H1AB_3 108.0 . . ?
H1A_3 C1_3 H1AB_3 107.2 . . ?
C1_3 C2_3 C4_3 115(2) . . ?
C1_3 C2_3 C3_3 108.6(18) . . ?
C4_3 C2_3 C3_3 108.6(18) . . ?
C1_3 C2_3 H2_3 108.3 . . ?
C4_3 C2_3 H2_3 108.3 . . ?
C3_3 C2_3 H2_3 108.3 . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_4 C1_4 Al2 128.4(18) . . ?
C2_4 C1_4 H1A_4 105.2 . . ?
Al2 C1_4 H1A_4 105.2 . . ?
C2_4 C1_4 H1AB_4 105.2 . . ?
Al2 C1_4 H1AB_4 105.2 . . ?
H1A_4 C1_4 H1AB_4 105.9 . . ?
C1_4 C2_4 C4_4 115.9(17) . . ?
C1_4 C2_4 C3_4 109.4(17) . . ?
C4_4 C2_4 C3_4 109.4(17) . . ?
C1_4 C2_4 H2_4 107.2 . . ?
C4_4 C2_4 H2_4 107.2 . . ?
C3_4 C2_4 H2_4 107.2 . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C2_4 C4_4 H4A_4 109.5 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_5 C1_5 Al2 125(2) . . ?
C2_5 C1_5 H1A_5 106.0 . . ?
Al2 C1_5 H1A_5 106.0 . . ?
C2_5 C1_5 H1AB_5 106.0 . . ?
Al2 C1_5 H1AB_5 106.0 . . ?
H1A_5 C1_5 H1AB_5 106.3 . . ?
C1_5 C2_5 C4_5 113.4(18) . . ?
C1_5 C2_5 C3_5 106.7(16) . . ?
C4_5 C2_5 C3_5 111.4(16) . . ?
C1_5 C2_5 H2_5 108.4 . . ?
C4_5 C2_5 H2_5 108.4 . . ?
C3_5 C2_5 H2_5 108.4 . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_6 C1_6 Al2 123.9(16) . . ?
C2_6 C1_6 H1A_6 106.4 . . ?
Al2 C1_6 H1A_6 106.4 . . ?
C2_6 C1_6 H1AB_6 106.4 . . ?
Al2 C1_6 H1AB_6 106.4 . . ?
H1A_6 C1_6 H1AB_6 106.4 . . ?
C1_6 C2_6 C3_6 112.5(17) . . ?
C1_6 C2_6 C4_6 116.0(17) . . ?
C3_6 C2_6 C4_6 110.6(16) . . ?
C1_6 C2_6 H2_6 105.6 . . ?
C3_6 C2_6 H2_6 105.6 . . ?
C4_6 C2_6 H2_6 105.6 . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.430(13) . ?
C1 La2 2.855(12) . ?
C2 C3 1.3900 . ?
C2 C2 1.487(15) 4_565 ?
C2 La2 2.963(10) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 C25 1.50(3) 4_565 ?
C25 La1 3.05(2) . ?
C26 C27 1.3900 . ?
C26 La1 3.032(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 La1 2.971(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 La1 2.93(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 La1 2.94(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.41(3) . ?
C30 La1 3.01(2) . ?
C32 C38 1.39(3) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C32 La1 3.10(2) . ?
C33 C34 1.3900 . ?
C33 La1 3.02(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 La1 2.94(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 La1 2.95(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 La1 3.03(2) . ?
C36 H36 0.9500 . ?
C37 C37 1.42(3) 4_565 ?
C37 La1 3.10(3) . ?
C7 C1 1.430(13) 4_565 ?
C7 La2 2.80(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C14 1.423(14) . ?
C8 La2 2.854(10) . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C13 1.456(18) 4_565 ?
C13 La2 2.926(11) . ?
C14 C8 1.423(14) 4_565 ?
C14 La2 2.71(2) . ?
C14 H14 0.9500 . ?
C15 Si2A 1.92(2) . ?
C15 Si1 1.956(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
La1 C21A 2.89(3) . ?
La1 C20A 2.91(2) . ?
La1 C22A 2.91(2) . ?
La1 C19A 2.94(2) . ?
La1 C23A 2.94(2) . ?
La1 C18A 2.96(2) . ?
La1 C21 2.98(2) . ?
La1 H1 2.39(10) . ?
La1 H2 2.286(19) . ?
La2 N1 2.307(18) . ?
La2 C8 2.854(10) 4_565 ?
La2 C1 2.855(12) 4_565 ?
La2 C13 2.926(18) 4_565 ?
La2 C2 2.963(18) 4_565 ?
La2 C15 3.031(15) 4_565 ?
Al2 C1_3 1.92(4) . ?
Al2 C1_4 1.93(2) . ?
Al2 C1_1 1.95(4) . ?
Al2 C1_5 2.00(3) . ?
Al2 C1_2 2.01(5) . ?
Al2 C1_6 2.20(3) . ?
Al2 H1 1.63(10) . ?
N1 Si1 1.718(13) . ?
N1 Si1 1.718(13) 4_565 ?
N1 Si2A 1.804(18) 4_565 ?
N1 Si2A 1.804(18) . ?
C16 Si1 1.98(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.87(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 C18 1.43(3) . ?
C24 C18 1.43(3) 4_565 ?
C24 H24 0.9500 . ?
C23 C23 1.33(3) 4_565 ?
C23 C22 1.3900 . ?
C23 C18 1.3900 . ?
C22 C21 1.3900 . ?
C22 H22 0.9500 . ?
C21 C20 1.3900 . ?
C21 H21 0.9500 . ?
C20 C19 1.3900 . ?
C20 H20 0.9500 . ?
C19 C18 1.3900 . ?
C19 H19 0.9500 . ?
C31 C30 1.41(3) 4_565 ?
C31 H31 0.9500 . ?
C38 C32 1.39(3) 4_565 ?
C38 H38 0.9500 . ?
C16A Si2A 1.88(5) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A Si2A 1.67(5) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C24A C23A 1.59(3) . ?
C24A C23A 1.59(3) 4_565 ?
C24A H24A 0.9500 . ?
C23A C22A 1.3900 . ?
C23A C18A 1.3900 . ?
C22A C21A 1.3900 . ?
C22A H22A 0.9500 . ?
C21A C20A 1.3900 . ?
C21A H21A 0.9500 . ?
C20A C19A 1.3900 . ?
C20A H20A 0.9500 . ?
C19A C18A 1.3900 . ?
C19A H19A 0.9500 . ?
C18A C18A 1.49(3) 4_565 ?
C31A C26A 1.24(3) 4_565 ?
C31A C26A 1.24(3) . ?
C31A H31A 0.9500 . ?
C30A C29A 1.3900 . ?
C30A C25A 1.3900 . ?
C30A H30A 0.9500 . ?
C29A C28A 1.3900 . ?
C29A H29A 0.9500 . ?
C28A C27A 1.3900 . ?
C28A H28A 0.9500 . ?
C27A C26A 1.3900 . ?
C27A H27A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A C25A 1.43(3) 4_565 ?
C32A C33A 1.26(4) . ?
C32A C37A 1.28(4) . ?
C32A C32A 1.54(6) 4_565 ?
C33A C34A 1.40(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.39(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.43(4) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.60(5) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.40(5) . ?
C37A C37A 1.94(7) 4_565 ?
C38A C37A 1.40(5) 4_565 ?
C38A H38A 0.9500 . ?
C1_1 C2_1 1.486(16) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 C4_1 1.489(16) . ?
C2_1 C3_1 1.492(16) . ?
C2_1 H2_1 1.0000 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_2 C2_2 1.493(16) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.492(16) . ?
C2_2 C4_2 1.499(16) . ?
C2_2 H2_2 1.0000 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 C2_3 1.484(15) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
C2_3 C4_3 1.490(15) . ?
C2_3 C3_3 1.503(15) . ?
C2_3 H2_3 1.0000 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C2_4 1.476(14) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1AB_4 0.9900 . ?
C2_4 C4_4 1.496(14) . ?
C2_4 C3_4 1.497(15) . ?
C2_4 H2_4 1.0000 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_5 C2_5 1.485(15) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1AB_5 0.9900 . ?
C2_5 C4_5 1.488(15) . ?
C2_5 C3_5 1.502(15) . ?
C2_5 H2_5 1.0000 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_6 C2_6 1.472(14) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1AB_6 0.9900 . ?
C2_6 C3_6 1.480(14) . ?
C2_6 C4_6 1.494(15) . ?
C2_6 H2_6 1.0000 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
